Starting phenix.real_space_refine
on Wed Jan 22 10:54:39 2025 by dcliebschner
===============================================================================
Processing files:
-------------------------------------------------------------------------------
Found model, /net/cci-nas-00/data/ceres_data/9ez8_50071/01_2025/9ez8_50071.cif
Found real_map, /net/cci-nas-00/data/ceres_data/9ez8_50071/01_2025/9ez8_50071.map
Processing PHIL parameters:
-------------------------------------------------------------------------------
Adding command-line PHIL:
-------------------------
refinement.macro_cycles=10
scattering_table=electron
resolution=2.7
write_initial_geo_file=False
Final processed PHIL parameters:
-------------------------------------------------------------------------------
data_manager {
real_map_files = "/net/cci-nas-00/data/ceres_data/9ez8_50071/01_2025/9ez8_50071.map"
default_real_map = "/net/cci-nas-00/data/ceres_data/9ez8_50071/01_2025/9ez8_50071.map"
model {
file = "/net/cci-nas-00/data/ceres_data/9ez8_50071/01_2025/9ez8_50071.cif"
}
default_model = "/net/cci-nas-00/data/ceres_data/9ez8_50071/01_2025/9ez8_50071.cif"
}
resolution = 2.7
write_initial_geo_file = False
refinement {
macro_cycles = 10
}
qi {
qm_restraints {
package {
program = *test
}
}
}
Starting job
===============================================================================
-------------------------------------------------------------------------------
Citation:
*********
Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams
PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography.
Acta Cryst. D74:531-544.
Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
Set to: 0
Set model cs if undefined
Decide on map wrapping
Map wrapping is set to: False
Normalize map: mean=0, sd=1
Input map: mean= 0.000 sd= 0.006
Set stop_for_unknowns flag
Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
Set to: electron
Number of scattering types: 4
Type Number sf(0) Gaussians
S 360 5.16 5
C 43500 2.51 5
N 12420 2.21 5
O 13200 1.98 5
sf(0) = scattering factor at diffraction angle 0.
Process input model
Monomer Library directory:
"/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib"
Total number of atoms: 69480
Number of models: 1
Model: ""
Number of chains: 1
Chain: "1"
Number of atoms: 1158
Number of conformers: 1
Conformer: ""
Number of residues, atoms: 157, 1158
Classifications: {'peptide': 157}
Modifications used: {'COO': 1}
Link IDs: {'PTRANS': 3, 'TRANS': 153}
Restraints were copied for chains:
0, 3, 2, 5, 4, 7, 6, 9, 8, A, C, B, E, D, G, F, I, H, K, J, M, L,
O, N, Q, P, S, R, U, T, W, V, Y, X, Z, a, c, b, e, d, g, f, i, h,
k, j, m, l, o, n, q, p, s, r, u, t, w, v, x
Time building chain proxies: 10.71, per 1000 atoms: 0.15
Number of scatterers: 69480
At special positions: 0
Unit cell: (170.438, 170.438, 170.438, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
S 360 16.00
O 13200 8.00
N 12420 7.00
C 43500 6.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Automatic linking
Parameters for automatic linking
Linking & cutoffs
Metal : Auto - 3.00
Amino acid : True - 1.90
Carbohydrate : True - 1.99
Ligands : True - 1.99
Small molecules : False - 1.98
Amino acid - RNA/DNA : False
Number of custom bonds: simple=0, symmetry=0
Time building additional restraints: 12.80
Conformation dependent library (CDL) restraints added in 6.9 seconds
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
Adding C-beta torsion restraints...
Number of C-beta restraints generated: 16680
Finding SS restraints...
Secondary structure from input PDB file:
420 helices and 120 sheets defined
52.9% alpha, 17.8% beta
0 base pairs and 0 stacking pairs defined.
Time for finding SS restraints: 6.89
Creating SS restraints...
Processing helix chain 'A' and resid 96 through 114
Proline residue: A 102 - end of helix
Processing helix chain 'A' and resid 117 through 119
No H-bonds generated for 'chain 'A' and resid 117 through 119'
Processing helix chain 'A' and resid 128 through 130
No H-bonds generated for 'chain 'A' and resid 128 through 130'
Processing helix chain 'A' and resid 131 through 141
Processing helix chain 'A' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY A 181 " --> pdb=" O GLY A 177 " (cutoff:3.500A)
Processing helix chain 'A' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA A 197 " --> pdb=" O ASP A 193 " (cutoff:3.500A)
Processing helix chain 'A' and resid 208 through 226
Processing helix chain 'B' and resid 96 through 114
Proline residue: B 102 - end of helix
Processing helix chain 'B' and resid 117 through 119
No H-bonds generated for 'chain 'B' and resid 117 through 119'
Processing helix chain 'B' and resid 128 through 130
No H-bonds generated for 'chain 'B' and resid 128 through 130'
Processing helix chain 'B' and resid 131 through 141
Processing helix chain 'B' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY B 181 " --> pdb=" O GLY B 177 " (cutoff:3.500A)
Processing helix chain 'B' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA B 197 " --> pdb=" O ASP B 193 " (cutoff:3.500A)
Processing helix chain 'B' and resid 208 through 226
Processing helix chain 'C' and resid 96 through 114
Proline residue: C 102 - end of helix
Processing helix chain 'C' and resid 117 through 119
No H-bonds generated for 'chain 'C' and resid 117 through 119'
Processing helix chain 'C' and resid 128 through 130
No H-bonds generated for 'chain 'C' and resid 128 through 130'
Processing helix chain 'C' and resid 131 through 141
Processing helix chain 'C' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY C 181 " --> pdb=" O GLY C 177 " (cutoff:3.500A)
Processing helix chain 'C' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA C 197 " --> pdb=" O ASP C 193 " (cutoff:3.500A)
Processing helix chain 'C' and resid 208 through 226
Processing helix chain 'D' and resid 96 through 114
Proline residue: D 102 - end of helix
Processing helix chain 'D' and resid 117 through 119
No H-bonds generated for 'chain 'D' and resid 117 through 119'
Processing helix chain 'D' and resid 128 through 130
No H-bonds generated for 'chain 'D' and resid 128 through 130'
Processing helix chain 'D' and resid 131 through 141
Processing helix chain 'D' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY D 181 " --> pdb=" O GLY D 177 " (cutoff:3.500A)
Processing helix chain 'D' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA D 197 " --> pdb=" O ASP D 193 " (cutoff:3.500A)
Processing helix chain 'D' and resid 208 through 226
Processing helix chain 'E' and resid 96 through 114
Proline residue: E 102 - end of helix
Processing helix chain 'E' and resid 117 through 119
No H-bonds generated for 'chain 'E' and resid 117 through 119'
Processing helix chain 'E' and resid 128 through 130
No H-bonds generated for 'chain 'E' and resid 128 through 130'
Processing helix chain 'E' and resid 131 through 141
Processing helix chain 'E' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY E 181 " --> pdb=" O GLY E 177 " (cutoff:3.500A)
Processing helix chain 'E' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA E 197 " --> pdb=" O ASP E 193 " (cutoff:3.500A)
Processing helix chain 'E' and resid 208 through 226
Processing helix chain 'F' and resid 96 through 114
Proline residue: F 102 - end of helix
Processing helix chain 'F' and resid 117 through 119
No H-bonds generated for 'chain 'F' and resid 117 through 119'
Processing helix chain 'F' and resid 128 through 130
No H-bonds generated for 'chain 'F' and resid 128 through 130'
Processing helix chain 'F' and resid 131 through 141
Processing helix chain 'F' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY F 181 " --> pdb=" O GLY F 177 " (cutoff:3.500A)
Processing helix chain 'F' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA F 197 " --> pdb=" O ASP F 193 " (cutoff:3.500A)
Processing helix chain 'F' and resid 208 through 226
Processing helix chain 'G' and resid 96 through 114
Proline residue: G 102 - end of helix
Processing helix chain 'G' and resid 117 through 119
No H-bonds generated for 'chain 'G' and resid 117 through 119'
Processing helix chain 'G' and resid 128 through 130
No H-bonds generated for 'chain 'G' and resid 128 through 130'
Processing helix chain 'G' and resid 131 through 141
Processing helix chain 'G' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY G 181 " --> pdb=" O GLY G 177 " (cutoff:3.500A)
Processing helix chain 'G' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA G 197 " --> pdb=" O ASP G 193 " (cutoff:3.500A)
Processing helix chain 'G' and resid 208 through 226
Processing helix chain 'H' and resid 96 through 114
Proline residue: H 102 - end of helix
Processing helix chain 'H' and resid 117 through 119
No H-bonds generated for 'chain 'H' and resid 117 through 119'
Processing helix chain 'H' and resid 128 through 130
No H-bonds generated for 'chain 'H' and resid 128 through 130'
Processing helix chain 'H' and resid 131 through 141
Processing helix chain 'H' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY H 181 " --> pdb=" O GLY H 177 " (cutoff:3.500A)
Processing helix chain 'H' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA H 197 " --> pdb=" O ASP H 193 " (cutoff:3.500A)
Processing helix chain 'H' and resid 208 through 226
Processing helix chain 'I' and resid 96 through 114
Proline residue: I 102 - end of helix
Processing helix chain 'I' and resid 117 through 119
No H-bonds generated for 'chain 'I' and resid 117 through 119'
Processing helix chain 'I' and resid 128 through 130
No H-bonds generated for 'chain 'I' and resid 128 through 130'
Processing helix chain 'I' and resid 131 through 141
Processing helix chain 'I' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY I 181 " --> pdb=" O GLY I 177 " (cutoff:3.500A)
Processing helix chain 'I' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA I 197 " --> pdb=" O ASP I 193 " (cutoff:3.500A)
Processing helix chain 'I' and resid 208 through 226
Processing helix chain 'J' and resid 96 through 114
Proline residue: J 102 - end of helix
Processing helix chain 'J' and resid 117 through 119
No H-bonds generated for 'chain 'J' and resid 117 through 119'
Processing helix chain 'J' and resid 128 through 130
No H-bonds generated for 'chain 'J' and resid 128 through 130'
Processing helix chain 'J' and resid 131 through 141
Processing helix chain 'J' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY J 181 " --> pdb=" O GLY J 177 " (cutoff:3.500A)
Processing helix chain 'J' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA J 197 " --> pdb=" O ASP J 193 " (cutoff:3.500A)
Processing helix chain 'J' and resid 208 through 226
Processing helix chain 'K' and resid 96 through 114
Proline residue: K 102 - end of helix
Processing helix chain 'K' and resid 117 through 119
No H-bonds generated for 'chain 'K' and resid 117 through 119'
Processing helix chain 'K' and resid 128 through 130
No H-bonds generated for 'chain 'K' and resid 128 through 130'
Processing helix chain 'K' and resid 131 through 141
Processing helix chain 'K' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY K 181 " --> pdb=" O GLY K 177 " (cutoff:3.500A)
Processing helix chain 'K' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA K 197 " --> pdb=" O ASP K 193 " (cutoff:3.500A)
Processing helix chain 'K' and resid 208 through 226
Processing helix chain 'L' and resid 96 through 114
Proline residue: L 102 - end of helix
Processing helix chain 'L' and resid 117 through 119
No H-bonds generated for 'chain 'L' and resid 117 through 119'
Processing helix chain 'L' and resid 128 through 130
No H-bonds generated for 'chain 'L' and resid 128 through 130'
Processing helix chain 'L' and resid 131 through 141
Processing helix chain 'L' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY L 181 " --> pdb=" O GLY L 177 " (cutoff:3.500A)
Processing helix chain 'L' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA L 197 " --> pdb=" O ASP L 193 " (cutoff:3.500A)
Processing helix chain 'L' and resid 208 through 226
Processing helix chain 'M' and resid 96 through 114
Proline residue: M 102 - end of helix
Processing helix chain 'M' and resid 117 through 119
No H-bonds generated for 'chain 'M' and resid 117 through 119'
Processing helix chain 'M' and resid 128 through 130
No H-bonds generated for 'chain 'M' and resid 128 through 130'
Processing helix chain 'M' and resid 131 through 141
Processing helix chain 'M' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY M 181 " --> pdb=" O GLY M 177 " (cutoff:3.500A)
Processing helix chain 'M' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA M 197 " --> pdb=" O ASP M 193 " (cutoff:3.500A)
Processing helix chain 'M' and resid 208 through 226
Processing helix chain 'N' and resid 96 through 114
Proline residue: N 102 - end of helix
Processing helix chain 'N' and resid 117 through 119
No H-bonds generated for 'chain 'N' and resid 117 through 119'
Processing helix chain 'N' and resid 128 through 130
No H-bonds generated for 'chain 'N' and resid 128 through 130'
Processing helix chain 'N' and resid 131 through 141
Processing helix chain 'N' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY N 181 " --> pdb=" O GLY N 177 " (cutoff:3.500A)
Processing helix chain 'N' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA N 197 " --> pdb=" O ASP N 193 " (cutoff:3.500A)
Processing helix chain 'N' and resid 208 through 226
Processing helix chain 'O' and resid 96 through 114
Proline residue: O 102 - end of helix
Processing helix chain 'O' and resid 117 through 119
No H-bonds generated for 'chain 'O' and resid 117 through 119'
Processing helix chain 'O' and resid 128 through 130
No H-bonds generated for 'chain 'O' and resid 128 through 130'
Processing helix chain 'O' and resid 131 through 141
Processing helix chain 'O' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY O 181 " --> pdb=" O GLY O 177 " (cutoff:3.500A)
Processing helix chain 'O' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA O 197 " --> pdb=" O ASP O 193 " (cutoff:3.500A)
Processing helix chain 'O' and resid 208 through 226
Processing helix chain 'P' and resid 96 through 114
Proline residue: P 102 - end of helix
Processing helix chain 'P' and resid 117 through 119
No H-bonds generated for 'chain 'P' and resid 117 through 119'
Processing helix chain 'P' and resid 128 through 130
No H-bonds generated for 'chain 'P' and resid 128 through 130'
Processing helix chain 'P' and resid 131 through 141
Processing helix chain 'P' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY P 181 " --> pdb=" O GLY P 177 " (cutoff:3.500A)
Processing helix chain 'P' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA P 197 " --> pdb=" O ASP P 193 " (cutoff:3.500A)
Processing helix chain 'P' and resid 208 through 226
Processing helix chain 'Q' and resid 96 through 114
Proline residue: Q 102 - end of helix
Processing helix chain 'Q' and resid 117 through 119
No H-bonds generated for 'chain 'Q' and resid 117 through 119'
Processing helix chain 'Q' and resid 128 through 130
No H-bonds generated for 'chain 'Q' and resid 128 through 130'
Processing helix chain 'Q' and resid 131 through 141
Processing helix chain 'Q' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY Q 181 " --> pdb=" O GLY Q 177 " (cutoff:3.500A)
Processing helix chain 'Q' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA Q 197 " --> pdb=" O ASP Q 193 " (cutoff:3.500A)
Processing helix chain 'Q' and resid 208 through 226
Processing helix chain 'R' and resid 96 through 114
Proline residue: R 102 - end of helix
Processing helix chain 'R' and resid 117 through 119
No H-bonds generated for 'chain 'R' and resid 117 through 119'
Processing helix chain 'R' and resid 128 through 130
No H-bonds generated for 'chain 'R' and resid 128 through 130'
Processing helix chain 'R' and resid 131 through 141
Processing helix chain 'R' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY R 181 " --> pdb=" O GLY R 177 " (cutoff:3.500A)
Processing helix chain 'R' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA R 197 " --> pdb=" O ASP R 193 " (cutoff:3.500A)
Processing helix chain 'R' and resid 208 through 226
Processing helix chain 'S' and resid 96 through 114
Proline residue: S 102 - end of helix
Processing helix chain 'S' and resid 117 through 119
No H-bonds generated for 'chain 'S' and resid 117 through 119'
Processing helix chain 'S' and resid 128 through 130
No H-bonds generated for 'chain 'S' and resid 128 through 130'
Processing helix chain 'S' and resid 131 through 141
Processing helix chain 'S' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY S 181 " --> pdb=" O GLY S 177 " (cutoff:3.500A)
Processing helix chain 'S' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA S 197 " --> pdb=" O ASP S 193 " (cutoff:3.500A)
Processing helix chain 'S' and resid 208 through 226
Processing helix chain 'T' and resid 96 through 114
Proline residue: T 102 - end of helix
Processing helix chain 'T' and resid 117 through 119
No H-bonds generated for 'chain 'T' and resid 117 through 119'
Processing helix chain 'T' and resid 128 through 130
No H-bonds generated for 'chain 'T' and resid 128 through 130'
Processing helix chain 'T' and resid 131 through 141
Processing helix chain 'T' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY T 181 " --> pdb=" O GLY T 177 " (cutoff:3.500A)
Processing helix chain 'T' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA T 197 " --> pdb=" O ASP T 193 " (cutoff:3.500A)
Processing helix chain 'T' and resid 208 through 226
Processing helix chain 'U' and resid 96 through 114
Proline residue: U 102 - end of helix
Processing helix chain 'U' and resid 117 through 119
No H-bonds generated for 'chain 'U' and resid 117 through 119'
Processing helix chain 'U' and resid 128 through 130
No H-bonds generated for 'chain 'U' and resid 128 through 130'
Processing helix chain 'U' and resid 131 through 141
Processing helix chain 'U' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY U 181 " --> pdb=" O GLY U 177 " (cutoff:3.500A)
Processing helix chain 'U' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA U 197 " --> pdb=" O ASP U 193 " (cutoff:3.500A)
Processing helix chain 'U' and resid 208 through 226
Processing helix chain 'V' and resid 96 through 114
Proline residue: V 102 - end of helix
Processing helix chain 'V' and resid 117 through 119
No H-bonds generated for 'chain 'V' and resid 117 through 119'
Processing helix chain 'V' and resid 128 through 130
No H-bonds generated for 'chain 'V' and resid 128 through 130'
Processing helix chain 'V' and resid 131 through 141
Processing helix chain 'V' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY V 181 " --> pdb=" O GLY V 177 " (cutoff:3.500A)
Processing helix chain 'V' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA V 197 " --> pdb=" O ASP V 193 " (cutoff:3.500A)
Processing helix chain 'V' and resid 208 through 226
Processing helix chain 'W' and resid 96 through 114
Proline residue: W 102 - end of helix
Processing helix chain 'W' and resid 117 through 119
No H-bonds generated for 'chain 'W' and resid 117 through 119'
Processing helix chain 'W' and resid 128 through 130
No H-bonds generated for 'chain 'W' and resid 128 through 130'
Processing helix chain 'W' and resid 131 through 141
Processing helix chain 'W' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY W 181 " --> pdb=" O GLY W 177 " (cutoff:3.500A)
Processing helix chain 'W' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA W 197 " --> pdb=" O ASP W 193 " (cutoff:3.500A)
Processing helix chain 'W' and resid 208 through 226
Processing helix chain 'X' and resid 96 through 114
Proline residue: X 102 - end of helix
Processing helix chain 'X' and resid 117 through 119
No H-bonds generated for 'chain 'X' and resid 117 through 119'
Processing helix chain 'X' and resid 128 through 130
No H-bonds generated for 'chain 'X' and resid 128 through 130'
Processing helix chain 'X' and resid 131 through 141
Processing helix chain 'X' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY X 181 " --> pdb=" O GLY X 177 " (cutoff:3.500A)
Processing helix chain 'X' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA X 197 " --> pdb=" O ASP X 193 " (cutoff:3.500A)
Processing helix chain 'X' and resid 208 through 226
Processing helix chain 'Y' and resid 96 through 114
Proline residue: Y 102 - end of helix
Processing helix chain 'Y' and resid 117 through 119
No H-bonds generated for 'chain 'Y' and resid 117 through 119'
Processing helix chain 'Y' and resid 128 through 130
No H-bonds generated for 'chain 'Y' and resid 128 through 130'
Processing helix chain 'Y' and resid 131 through 141
Processing helix chain 'Y' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY Y 181 " --> pdb=" O GLY Y 177 " (cutoff:3.500A)
Processing helix chain 'Y' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA Y 197 " --> pdb=" O ASP Y 193 " (cutoff:3.500A)
Processing helix chain 'Y' and resid 208 through 226
Processing helix chain 'Z' and resid 96 through 114
Proline residue: Z 102 - end of helix
Processing helix chain 'Z' and resid 117 through 119
No H-bonds generated for 'chain 'Z' and resid 117 through 119'
Processing helix chain 'Z' and resid 128 through 130
No H-bonds generated for 'chain 'Z' and resid 128 through 130'
Processing helix chain 'Z' and resid 131 through 141
Processing helix chain 'Z' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY Z 181 " --> pdb=" O GLY Z 177 " (cutoff:3.500A)
Processing helix chain 'Z' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA Z 197 " --> pdb=" O ASP Z 193 " (cutoff:3.500A)
Processing helix chain 'Z' and resid 208 through 226
Processing helix chain '0' and resid 96 through 114
Proline residue: 0 102 - end of helix
Processing helix chain '0' and resid 117 through 119
No H-bonds generated for 'chain '0' and resid 117 through 119'
Processing helix chain '0' and resid 128 through 130
No H-bonds generated for 'chain '0' and resid 128 through 130'
Processing helix chain '0' and resid 131 through 141
Processing helix chain '0' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY 0 181 " --> pdb=" O GLY 0 177 " (cutoff:3.500A)
Processing helix chain '0' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA 0 197 " --> pdb=" O ASP 0 193 " (cutoff:3.500A)
Processing helix chain '0' and resid 208 through 226
Processing helix chain '1' and resid 96 through 114
Proline residue: 1 102 - end of helix
Processing helix chain '1' and resid 117 through 119
No H-bonds generated for 'chain '1' and resid 117 through 119'
Processing helix chain '1' and resid 128 through 130
No H-bonds generated for 'chain '1' and resid 128 through 130'
Processing helix chain '1' and resid 131 through 141
Processing helix chain '1' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY 1 181 " --> pdb=" O GLY 1 177 " (cutoff:3.500A)
Processing helix chain '1' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA 1 197 " --> pdb=" O ASP 1 193 " (cutoff:3.500A)
Processing helix chain '1' and resid 208 through 226
Processing helix chain '2' and resid 96 through 114
Proline residue: 2 102 - end of helix
Processing helix chain '2' and resid 117 through 119
No H-bonds generated for 'chain '2' and resid 117 through 119'
Processing helix chain '2' and resid 128 through 130
No H-bonds generated for 'chain '2' and resid 128 through 130'
Processing helix chain '2' and resid 131 through 141
Processing helix chain '2' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY 2 181 " --> pdb=" O GLY 2 177 " (cutoff:3.500A)
Processing helix chain '2' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA 2 197 " --> pdb=" O ASP 2 193 " (cutoff:3.500A)
Processing helix chain '2' and resid 208 through 226
Processing helix chain '3' and resid 96 through 114
Proline residue: 3 102 - end of helix
Processing helix chain '3' and resid 117 through 119
No H-bonds generated for 'chain '3' and resid 117 through 119'
Processing helix chain '3' and resid 128 through 130
No H-bonds generated for 'chain '3' and resid 128 through 130'
Processing helix chain '3' and resid 131 through 141
Processing helix chain '3' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY 3 181 " --> pdb=" O GLY 3 177 " (cutoff:3.500A)
Processing helix chain '3' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA 3 197 " --> pdb=" O ASP 3 193 " (cutoff:3.500A)
Processing helix chain '3' and resid 208 through 226
Processing helix chain '4' and resid 96 through 114
Proline residue: 4 102 - end of helix
Processing helix chain '4' and resid 117 through 119
No H-bonds generated for 'chain '4' and resid 117 through 119'
Processing helix chain '4' and resid 128 through 130
No H-bonds generated for 'chain '4' and resid 128 through 130'
Processing helix chain '4' and resid 131 through 141
Processing helix chain '4' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY 4 181 " --> pdb=" O GLY 4 177 " (cutoff:3.500A)
Processing helix chain '4' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA 4 197 " --> pdb=" O ASP 4 193 " (cutoff:3.500A)
Processing helix chain '4' and resid 208 through 226
Processing helix chain '5' and resid 96 through 114
Proline residue: 5 102 - end of helix
Processing helix chain '5' and resid 117 through 119
No H-bonds generated for 'chain '5' and resid 117 through 119'
Processing helix chain '5' and resid 128 through 130
No H-bonds generated for 'chain '5' and resid 128 through 130'
Processing helix chain '5' and resid 131 through 141
Processing helix chain '5' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY 5 181 " --> pdb=" O GLY 5 177 " (cutoff:3.500A)
Processing helix chain '5' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA 5 197 " --> pdb=" O ASP 5 193 " (cutoff:3.500A)
Processing helix chain '5' and resid 208 through 226
Processing helix chain '6' and resid 96 through 114
Proline residue: 6 102 - end of helix
Processing helix chain '6' and resid 117 through 119
No H-bonds generated for 'chain '6' and resid 117 through 119'
Processing helix chain '6' and resid 128 through 130
No H-bonds generated for 'chain '6' and resid 128 through 130'
Processing helix chain '6' and resid 131 through 141
Processing helix chain '6' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY 6 181 " --> pdb=" O GLY 6 177 " (cutoff:3.500A)
Processing helix chain '6' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA 6 197 " --> pdb=" O ASP 6 193 " (cutoff:3.500A)
Processing helix chain '6' and resid 208 through 226
Processing helix chain '7' and resid 96 through 114
Proline residue: 7 102 - end of helix
Processing helix chain '7' and resid 117 through 119
No H-bonds generated for 'chain '7' and resid 117 through 119'
Processing helix chain '7' and resid 128 through 130
No H-bonds generated for 'chain '7' and resid 128 through 130'
Processing helix chain '7' and resid 131 through 141
Processing helix chain '7' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY 7 181 " --> pdb=" O GLY 7 177 " (cutoff:3.500A)
Processing helix chain '7' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA 7 197 " --> pdb=" O ASP 7 193 " (cutoff:3.500A)
Processing helix chain '7' and resid 208 through 226
Processing helix chain '8' and resid 96 through 114
Proline residue: 8 102 - end of helix
Processing helix chain '8' and resid 117 through 119
No H-bonds generated for 'chain '8' and resid 117 through 119'
Processing helix chain '8' and resid 128 through 130
No H-bonds generated for 'chain '8' and resid 128 through 130'
Processing helix chain '8' and resid 131 through 141
Processing helix chain '8' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY 8 181 " --> pdb=" O GLY 8 177 " (cutoff:3.500A)
Processing helix chain '8' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA 8 197 " --> pdb=" O ASP 8 193 " (cutoff:3.500A)
Processing helix chain '8' and resid 208 through 226
Processing helix chain '9' and resid 96 through 114
Proline residue: 9 102 - end of helix
Processing helix chain '9' and resid 117 through 119
No H-bonds generated for 'chain '9' and resid 117 through 119'
Processing helix chain '9' and resid 128 through 130
No H-bonds generated for 'chain '9' and resid 128 through 130'
Processing helix chain '9' and resid 131 through 141
Processing helix chain '9' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY 9 181 " --> pdb=" O GLY 9 177 " (cutoff:3.500A)
Processing helix chain '9' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA 9 197 " --> pdb=" O ASP 9 193 " (cutoff:3.500A)
Processing helix chain '9' and resid 208 through 226
Processing helix chain 'a' and resid 96 through 114
Proline residue: a 102 - end of helix
Processing helix chain 'a' and resid 117 through 119
No H-bonds generated for 'chain 'a' and resid 117 through 119'
Processing helix chain 'a' and resid 128 through 130
No H-bonds generated for 'chain 'a' and resid 128 through 130'
Processing helix chain 'a' and resid 131 through 141
Processing helix chain 'a' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY a 181 " --> pdb=" O GLY a 177 " (cutoff:3.500A)
Processing helix chain 'a' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA a 197 " --> pdb=" O ASP a 193 " (cutoff:3.500A)
Processing helix chain 'a' and resid 208 through 226
Processing helix chain 'b' and resid 96 through 114
Proline residue: b 102 - end of helix
Processing helix chain 'b' and resid 117 through 119
No H-bonds generated for 'chain 'b' and resid 117 through 119'
Processing helix chain 'b' and resid 128 through 130
No H-bonds generated for 'chain 'b' and resid 128 through 130'
Processing helix chain 'b' and resid 131 through 141
Processing helix chain 'b' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY b 181 " --> pdb=" O GLY b 177 " (cutoff:3.500A)
Processing helix chain 'b' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA b 197 " --> pdb=" O ASP b 193 " (cutoff:3.500A)
Processing helix chain 'b' and resid 208 through 226
Processing helix chain 'c' and resid 96 through 114
Proline residue: c 102 - end of helix
Processing helix chain 'c' and resid 117 through 119
No H-bonds generated for 'chain 'c' and resid 117 through 119'
Processing helix chain 'c' and resid 128 through 130
No H-bonds generated for 'chain 'c' and resid 128 through 130'
Processing helix chain 'c' and resid 131 through 141
Processing helix chain 'c' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY c 181 " --> pdb=" O GLY c 177 " (cutoff:3.500A)
Processing helix chain 'c' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA c 197 " --> pdb=" O ASP c 193 " (cutoff:3.500A)
Processing helix chain 'c' and resid 208 through 226
Processing helix chain 'd' and resid 96 through 114
Proline residue: d 102 - end of helix
Processing helix chain 'd' and resid 117 through 119
No H-bonds generated for 'chain 'd' and resid 117 through 119'
Processing helix chain 'd' and resid 128 through 130
No H-bonds generated for 'chain 'd' and resid 128 through 130'
Processing helix chain 'd' and resid 131 through 141
Processing helix chain 'd' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY d 181 " --> pdb=" O GLY d 177 " (cutoff:3.500A)
Processing helix chain 'd' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA d 197 " --> pdb=" O ASP d 193 " (cutoff:3.500A)
Processing helix chain 'd' and resid 208 through 226
Processing helix chain 'e' and resid 96 through 114
Proline residue: e 102 - end of helix
Processing helix chain 'e' and resid 117 through 119
No H-bonds generated for 'chain 'e' and resid 117 through 119'
Processing helix chain 'e' and resid 128 through 130
No H-bonds generated for 'chain 'e' and resid 128 through 130'
Processing helix chain 'e' and resid 131 through 141
Processing helix chain 'e' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY e 181 " --> pdb=" O GLY e 177 " (cutoff:3.500A)
Processing helix chain 'e' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA e 197 " --> pdb=" O ASP e 193 " (cutoff:3.500A)
Processing helix chain 'e' and resid 208 through 226
Processing helix chain 'f' and resid 96 through 114
Proline residue: f 102 - end of helix
Processing helix chain 'f' and resid 117 through 119
No H-bonds generated for 'chain 'f' and resid 117 through 119'
Processing helix chain 'f' and resid 128 through 130
No H-bonds generated for 'chain 'f' and resid 128 through 130'
Processing helix chain 'f' and resid 131 through 141
Processing helix chain 'f' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY f 181 " --> pdb=" O GLY f 177 " (cutoff:3.500A)
Processing helix chain 'f' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA f 197 " --> pdb=" O ASP f 193 " (cutoff:3.500A)
Processing helix chain 'f' and resid 208 through 226
Processing helix chain 'g' and resid 96 through 114
Proline residue: g 102 - end of helix
Processing helix chain 'g' and resid 117 through 119
No H-bonds generated for 'chain 'g' and resid 117 through 119'
Processing helix chain 'g' and resid 128 through 130
No H-bonds generated for 'chain 'g' and resid 128 through 130'
Processing helix chain 'g' and resid 131 through 141
Processing helix chain 'g' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY g 181 " --> pdb=" O GLY g 177 " (cutoff:3.500A)
Processing helix chain 'g' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA g 197 " --> pdb=" O ASP g 193 " (cutoff:3.500A)
Processing helix chain 'g' and resid 208 through 226
Processing helix chain 'h' and resid 96 through 114
Proline residue: h 102 - end of helix
Processing helix chain 'h' and resid 117 through 119
No H-bonds generated for 'chain 'h' and resid 117 through 119'
Processing helix chain 'h' and resid 128 through 130
No H-bonds generated for 'chain 'h' and resid 128 through 130'
Processing helix chain 'h' and resid 131 through 141
Processing helix chain 'h' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY h 181 " --> pdb=" O GLY h 177 " (cutoff:3.500A)
Processing helix chain 'h' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA h 197 " --> pdb=" O ASP h 193 " (cutoff:3.500A)
Processing helix chain 'h' and resid 208 through 226
Processing helix chain 'i' and resid 96 through 114
Proline residue: i 102 - end of helix
Processing helix chain 'i' and resid 117 through 119
No H-bonds generated for 'chain 'i' and resid 117 through 119'
Processing helix chain 'i' and resid 128 through 130
No H-bonds generated for 'chain 'i' and resid 128 through 130'
Processing helix chain 'i' and resid 131 through 141
Processing helix chain 'i' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY i 181 " --> pdb=" O GLY i 177 " (cutoff:3.500A)
Processing helix chain 'i' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA i 197 " --> pdb=" O ASP i 193 " (cutoff:3.500A)
Processing helix chain 'i' and resid 208 through 226
Processing helix chain 'j' and resid 96 through 114
Proline residue: j 102 - end of helix
Processing helix chain 'j' and resid 117 through 119
No H-bonds generated for 'chain 'j' and resid 117 through 119'
Processing helix chain 'j' and resid 128 through 130
No H-bonds generated for 'chain 'j' and resid 128 through 130'
Processing helix chain 'j' and resid 131 through 141
Processing helix chain 'j' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY j 181 " --> pdb=" O GLY j 177 " (cutoff:3.500A)
Processing helix chain 'j' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA j 197 " --> pdb=" O ASP j 193 " (cutoff:3.500A)
Processing helix chain 'j' and resid 208 through 226
Processing helix chain 'k' and resid 96 through 114
Proline residue: k 102 - end of helix
Processing helix chain 'k' and resid 117 through 119
No H-bonds generated for 'chain 'k' and resid 117 through 119'
Processing helix chain 'k' and resid 128 through 130
No H-bonds generated for 'chain 'k' and resid 128 through 130'
Processing helix chain 'k' and resid 131 through 141
Processing helix chain 'k' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY k 181 " --> pdb=" O GLY k 177 " (cutoff:3.500A)
Processing helix chain 'k' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA k 197 " --> pdb=" O ASP k 193 " (cutoff:3.500A)
Processing helix chain 'k' and resid 208 through 226
Processing helix chain 'l' and resid 96 through 114
Proline residue: l 102 - end of helix
Processing helix chain 'l' and resid 117 through 119
No H-bonds generated for 'chain 'l' and resid 117 through 119'
Processing helix chain 'l' and resid 128 through 130
No H-bonds generated for 'chain 'l' and resid 128 through 130'
Processing helix chain 'l' and resid 131 through 141
Processing helix chain 'l' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY l 181 " --> pdb=" O GLY l 177 " (cutoff:3.500A)
Processing helix chain 'l' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA l 197 " --> pdb=" O ASP l 193 " (cutoff:3.500A)
Processing helix chain 'l' and resid 208 through 226
Processing helix chain 'm' and resid 96 through 114
Proline residue: m 102 - end of helix
Processing helix chain 'm' and resid 117 through 119
No H-bonds generated for 'chain 'm' and resid 117 through 119'
Processing helix chain 'm' and resid 128 through 130
No H-bonds generated for 'chain 'm' and resid 128 through 130'
Processing helix chain 'm' and resid 131 through 141
Processing helix chain 'm' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY m 181 " --> pdb=" O GLY m 177 " (cutoff:3.500A)
Processing helix chain 'm' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA m 197 " --> pdb=" O ASP m 193 " (cutoff:3.500A)
Processing helix chain 'm' and resid 208 through 226
Processing helix chain 'n' and resid 96 through 114
Proline residue: n 102 - end of helix
Processing helix chain 'n' and resid 117 through 119
No H-bonds generated for 'chain 'n' and resid 117 through 119'
Processing helix chain 'n' and resid 128 through 130
No H-bonds generated for 'chain 'n' and resid 128 through 130'
Processing helix chain 'n' and resid 131 through 141
Processing helix chain 'n' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY n 181 " --> pdb=" O GLY n 177 " (cutoff:3.500A)
Processing helix chain 'n' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA n 197 " --> pdb=" O ASP n 193 " (cutoff:3.500A)
Processing helix chain 'n' and resid 208 through 226
Processing helix chain 'o' and resid 96 through 114
Proline residue: o 102 - end of helix
Processing helix chain 'o' and resid 117 through 119
No H-bonds generated for 'chain 'o' and resid 117 through 119'
Processing helix chain 'o' and resid 128 through 130
No H-bonds generated for 'chain 'o' and resid 128 through 130'
Processing helix chain 'o' and resid 131 through 141
Processing helix chain 'o' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY o 181 " --> pdb=" O GLY o 177 " (cutoff:3.500A)
Processing helix chain 'o' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA o 197 " --> pdb=" O ASP o 193 " (cutoff:3.500A)
Processing helix chain 'o' and resid 208 through 226
Processing helix chain 'p' and resid 96 through 114
Proline residue: p 102 - end of helix
Processing helix chain 'p' and resid 117 through 119
No H-bonds generated for 'chain 'p' and resid 117 through 119'
Processing helix chain 'p' and resid 128 through 130
No H-bonds generated for 'chain 'p' and resid 128 through 130'
Processing helix chain 'p' and resid 131 through 141
Processing helix chain 'p' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY p 181 " --> pdb=" O GLY p 177 " (cutoff:3.500A)
Processing helix chain 'p' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA p 197 " --> pdb=" O ASP p 193 " (cutoff:3.500A)
Processing helix chain 'p' and resid 208 through 226
Processing helix chain 'q' and resid 96 through 114
Proline residue: q 102 - end of helix
Processing helix chain 'q' and resid 117 through 119
No H-bonds generated for 'chain 'q' and resid 117 through 119'
Processing helix chain 'q' and resid 128 through 130
No H-bonds generated for 'chain 'q' and resid 128 through 130'
Processing helix chain 'q' and resid 131 through 141
Processing helix chain 'q' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY q 181 " --> pdb=" O GLY q 177 " (cutoff:3.500A)
Processing helix chain 'q' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA q 197 " --> pdb=" O ASP q 193 " (cutoff:3.500A)
Processing helix chain 'q' and resid 208 through 226
Processing helix chain 'r' and resid 96 through 114
Proline residue: r 102 - end of helix
Processing helix chain 'r' and resid 117 through 119
No H-bonds generated for 'chain 'r' and resid 117 through 119'
Processing helix chain 'r' and resid 128 through 130
No H-bonds generated for 'chain 'r' and resid 128 through 130'
Processing helix chain 'r' and resid 131 through 141
Processing helix chain 'r' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY r 181 " --> pdb=" O GLY r 177 " (cutoff:3.500A)
Processing helix chain 'r' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA r 197 " --> pdb=" O ASP r 193 " (cutoff:3.500A)
Processing helix chain 'r' and resid 208 through 226
Processing helix chain 's' and resid 96 through 114
Proline residue: s 102 - end of helix
Processing helix chain 's' and resid 117 through 119
No H-bonds generated for 'chain 's' and resid 117 through 119'
Processing helix chain 's' and resid 128 through 130
No H-bonds generated for 'chain 's' and resid 128 through 130'
Processing helix chain 's' and resid 131 through 141
Processing helix chain 's' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY s 181 " --> pdb=" O GLY s 177 " (cutoff:3.500A)
Processing helix chain 's' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA s 197 " --> pdb=" O ASP s 193 " (cutoff:3.500A)
Processing helix chain 's' and resid 208 through 226
Processing helix chain 't' and resid 96 through 114
Proline residue: t 102 - end of helix
Processing helix chain 't' and resid 117 through 119
No H-bonds generated for 'chain 't' and resid 117 through 119'
Processing helix chain 't' and resid 128 through 130
No H-bonds generated for 'chain 't' and resid 128 through 130'
Processing helix chain 't' and resid 131 through 141
Processing helix chain 't' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY t 181 " --> pdb=" O GLY t 177 " (cutoff:3.500A)
Processing helix chain 't' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA t 197 " --> pdb=" O ASP t 193 " (cutoff:3.500A)
Processing helix chain 't' and resid 208 through 226
Processing helix chain 'u' and resid 96 through 114
Proline residue: u 102 - end of helix
Processing helix chain 'u' and resid 117 through 119
No H-bonds generated for 'chain 'u' and resid 117 through 119'
Processing helix chain 'u' and resid 128 through 130
No H-bonds generated for 'chain 'u' and resid 128 through 130'
Processing helix chain 'u' and resid 131 through 141
Processing helix chain 'u' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY u 181 " --> pdb=" O GLY u 177 " (cutoff:3.500A)
Processing helix chain 'u' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA u 197 " --> pdb=" O ASP u 193 " (cutoff:3.500A)
Processing helix chain 'u' and resid 208 through 226
Processing helix chain 'v' and resid 96 through 114
Proline residue: v 102 - end of helix
Processing helix chain 'v' and resid 117 through 119
No H-bonds generated for 'chain 'v' and resid 117 through 119'
Processing helix chain 'v' and resid 128 through 130
No H-bonds generated for 'chain 'v' and resid 128 through 130'
Processing helix chain 'v' and resid 131 through 141
Processing helix chain 'v' and resid 162 through 181
removed outlier: 3.810A pdb=" N GLY v 181 " --> pdb=" O GLY v 177 " (cutoff:3.500A)
Processing helix chain 'v' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA v 197 " --> pdb=" O ASP v 193 " (cutoff:3.500A)
Processing helix chain 'v' and resid 208 through 226
Processing helix chain 'w' and resid 96 through 114
Proline residue: w 102 - end of helix
Processing helix chain 'w' and resid 117 through 119
No H-bonds generated for 'chain 'w' and resid 117 through 119'
Processing helix chain 'w' and resid 128 through 130
No H-bonds generated for 'chain 'w' and resid 128 through 130'
Processing helix chain 'w' and resid 131 through 141
Processing helix chain 'w' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY w 181 " --> pdb=" O GLY w 177 " (cutoff:3.500A)
Processing helix chain 'w' and resid 193 through 200
removed outlier: 3.790A pdb=" N ALA w 197 " --> pdb=" O ASP w 193 " (cutoff:3.500A)
Processing helix chain 'w' and resid 208 through 226
Processing helix chain 'x' and resid 96 through 114
Proline residue: x 102 - end of helix
Processing helix chain 'x' and resid 117 through 119
No H-bonds generated for 'chain 'x' and resid 117 through 119'
Processing helix chain 'x' and resid 128 through 130
No H-bonds generated for 'chain 'x' and resid 128 through 130'
Processing helix chain 'x' and resid 131 through 141
Processing helix chain 'x' and resid 162 through 181
removed outlier: 3.811A pdb=" N GLY x 181 " --> pdb=" O GLY x 177 " (cutoff:3.500A)
Processing helix chain 'x' and resid 193 through 200
removed outlier: 3.791A pdb=" N ALA x 197 " --> pdb=" O ASP x 193 " (cutoff:3.500A)
Processing helix chain 'x' and resid 208 through 226
Processing sheet with id=1, first strand: chain 'A' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA A 153 " --> pdb=" O ALA A 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE A 148 " --> pdb=" O ILE A 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY A 187 " --> pdb=" O ILE A 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS A 150 " --> pdb=" O GLY A 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU A 189 " --> pdb=" O CYS A 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY A 152 " --> pdb=" O LEU A 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS A 191 " --> pdb=" O GLY A 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL A 154 " --> pdb=" O CYS A 191 " (cutoff:3.500A)
Processing sheet with id=2, first strand: chain 'A' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY A 206 " --> pdb=" O GLY A 202 " (cutoff:3.500A)
Processing sheet with id=3, first strand: chain 'B' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA B 153 " --> pdb=" O ALA B 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE B 148 " --> pdb=" O ILE B 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY B 187 " --> pdb=" O ILE B 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS B 150 " --> pdb=" O GLY B 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU B 189 " --> pdb=" O CYS B 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY B 152 " --> pdb=" O LEU B 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS B 191 " --> pdb=" O GLY B 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL B 154 " --> pdb=" O CYS B 191 " (cutoff:3.500A)
Processing sheet with id=4, first strand: chain 'B' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY B 206 " --> pdb=" O GLY B 202 " (cutoff:3.500A)
Processing sheet with id=5, first strand: chain 'C' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA C 153 " --> pdb=" O ALA C 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE C 148 " --> pdb=" O ILE C 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY C 187 " --> pdb=" O ILE C 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS C 150 " --> pdb=" O GLY C 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU C 189 " --> pdb=" O CYS C 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY C 152 " --> pdb=" O LEU C 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS C 191 " --> pdb=" O GLY C 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL C 154 " --> pdb=" O CYS C 191 " (cutoff:3.500A)
Processing sheet with id=6, first strand: chain 'C' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY C 206 " --> pdb=" O GLY C 202 " (cutoff:3.500A)
Processing sheet with id=7, first strand: chain 'D' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA D 153 " --> pdb=" O ALA D 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE D 148 " --> pdb=" O ILE D 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY D 187 " --> pdb=" O ILE D 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS D 150 " --> pdb=" O GLY D 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU D 189 " --> pdb=" O CYS D 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY D 152 " --> pdb=" O LEU D 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS D 191 " --> pdb=" O GLY D 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL D 154 " --> pdb=" O CYS D 191 " (cutoff:3.500A)
Processing sheet with id=8, first strand: chain 'D' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY D 206 " --> pdb=" O GLY D 202 " (cutoff:3.500A)
Processing sheet with id=9, first strand: chain 'E' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA E 153 " --> pdb=" O ALA E 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE E 148 " --> pdb=" O ILE E 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY E 187 " --> pdb=" O ILE E 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS E 150 " --> pdb=" O GLY E 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU E 189 " --> pdb=" O CYS E 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY E 152 " --> pdb=" O LEU E 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS E 191 " --> pdb=" O GLY E 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL E 154 " --> pdb=" O CYS E 191 " (cutoff:3.500A)
Processing sheet with id=10, first strand: chain 'E' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY E 206 " --> pdb=" O GLY E 202 " (cutoff:3.500A)
Processing sheet with id=11, first strand: chain 'F' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA F 153 " --> pdb=" O ALA F 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE F 148 " --> pdb=" O ILE F 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY F 187 " --> pdb=" O ILE F 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS F 150 " --> pdb=" O GLY F 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU F 189 " --> pdb=" O CYS F 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY F 152 " --> pdb=" O LEU F 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS F 191 " --> pdb=" O GLY F 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL F 154 " --> pdb=" O CYS F 191 " (cutoff:3.500A)
Processing sheet with id=12, first strand: chain 'F' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY F 206 " --> pdb=" O GLY F 202 " (cutoff:3.500A)
Processing sheet with id=13, first strand: chain 'G' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA G 153 " --> pdb=" O ALA G 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE G 148 " --> pdb=" O ILE G 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY G 187 " --> pdb=" O ILE G 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS G 150 " --> pdb=" O GLY G 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU G 189 " --> pdb=" O CYS G 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY G 152 " --> pdb=" O LEU G 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS G 191 " --> pdb=" O GLY G 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL G 154 " --> pdb=" O CYS G 191 " (cutoff:3.500A)
Processing sheet with id=14, first strand: chain 'G' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY G 206 " --> pdb=" O GLY G 202 " (cutoff:3.500A)
Processing sheet with id=15, first strand: chain 'H' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA H 153 " --> pdb=" O ALA H 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE H 148 " --> pdb=" O ILE H 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY H 187 " --> pdb=" O ILE H 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS H 150 " --> pdb=" O GLY H 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU H 189 " --> pdb=" O CYS H 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY H 152 " --> pdb=" O LEU H 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS H 191 " --> pdb=" O GLY H 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL H 154 " --> pdb=" O CYS H 191 " (cutoff:3.500A)
Processing sheet with id=16, first strand: chain 'H' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY H 206 " --> pdb=" O GLY H 202 " (cutoff:3.500A)
Processing sheet with id=17, first strand: chain 'I' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA I 153 " --> pdb=" O ALA I 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE I 148 " --> pdb=" O ILE I 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY I 187 " --> pdb=" O ILE I 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS I 150 " --> pdb=" O GLY I 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU I 189 " --> pdb=" O CYS I 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY I 152 " --> pdb=" O LEU I 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS I 191 " --> pdb=" O GLY I 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL I 154 " --> pdb=" O CYS I 191 " (cutoff:3.500A)
Processing sheet with id=18, first strand: chain 'I' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY I 206 " --> pdb=" O GLY I 202 " (cutoff:3.500A)
Processing sheet with id=19, first strand: chain 'J' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA J 153 " --> pdb=" O ALA J 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE J 148 " --> pdb=" O ILE J 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY J 187 " --> pdb=" O ILE J 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS J 150 " --> pdb=" O GLY J 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU J 189 " --> pdb=" O CYS J 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY J 152 " --> pdb=" O LEU J 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS J 191 " --> pdb=" O GLY J 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL J 154 " --> pdb=" O CYS J 191 " (cutoff:3.500A)
Processing sheet with id=20, first strand: chain 'J' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY J 206 " --> pdb=" O GLY J 202 " (cutoff:3.500A)
Processing sheet with id=21, first strand: chain 'K' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA K 153 " --> pdb=" O ALA K 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE K 148 " --> pdb=" O ILE K 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY K 187 " --> pdb=" O ILE K 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS K 150 " --> pdb=" O GLY K 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU K 189 " --> pdb=" O CYS K 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY K 152 " --> pdb=" O LEU K 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS K 191 " --> pdb=" O GLY K 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL K 154 " --> pdb=" O CYS K 191 " (cutoff:3.500A)
Processing sheet with id=22, first strand: chain 'K' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY K 206 " --> pdb=" O GLY K 202 " (cutoff:3.500A)
Processing sheet with id=23, first strand: chain 'L' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA L 153 " --> pdb=" O ALA L 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE L 148 " --> pdb=" O ILE L 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY L 187 " --> pdb=" O ILE L 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS L 150 " --> pdb=" O GLY L 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU L 189 " --> pdb=" O CYS L 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY L 152 " --> pdb=" O LEU L 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS L 191 " --> pdb=" O GLY L 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL L 154 " --> pdb=" O CYS L 191 " (cutoff:3.500A)
Processing sheet with id=24, first strand: chain 'L' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY L 206 " --> pdb=" O GLY L 202 " (cutoff:3.500A)
Processing sheet with id=25, first strand: chain 'M' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA M 153 " --> pdb=" O ALA M 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE M 148 " --> pdb=" O ILE M 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY M 187 " --> pdb=" O ILE M 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS M 150 " --> pdb=" O GLY M 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU M 189 " --> pdb=" O CYS M 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY M 152 " --> pdb=" O LEU M 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS M 191 " --> pdb=" O GLY M 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL M 154 " --> pdb=" O CYS M 191 " (cutoff:3.500A)
Processing sheet with id=26, first strand: chain 'M' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY M 206 " --> pdb=" O GLY M 202 " (cutoff:3.500A)
Processing sheet with id=27, first strand: chain 'N' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA N 153 " --> pdb=" O ALA N 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE N 148 " --> pdb=" O ILE N 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY N 187 " --> pdb=" O ILE N 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS N 150 " --> pdb=" O GLY N 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU N 189 " --> pdb=" O CYS N 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY N 152 " --> pdb=" O LEU N 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS N 191 " --> pdb=" O GLY N 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL N 154 " --> pdb=" O CYS N 191 " (cutoff:3.500A)
Processing sheet with id=28, first strand: chain 'N' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY N 206 " --> pdb=" O GLY N 202 " (cutoff:3.500A)
Processing sheet with id=29, first strand: chain 'O' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA O 153 " --> pdb=" O ALA O 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE O 148 " --> pdb=" O ILE O 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY O 187 " --> pdb=" O ILE O 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS O 150 " --> pdb=" O GLY O 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU O 189 " --> pdb=" O CYS O 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY O 152 " --> pdb=" O LEU O 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS O 191 " --> pdb=" O GLY O 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL O 154 " --> pdb=" O CYS O 191 " (cutoff:3.500A)
Processing sheet with id=30, first strand: chain 'O' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY O 206 " --> pdb=" O GLY O 202 " (cutoff:3.500A)
Processing sheet with id=31, first strand: chain 'P' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA P 153 " --> pdb=" O ALA P 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE P 148 " --> pdb=" O ILE P 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY P 187 " --> pdb=" O ILE P 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS P 150 " --> pdb=" O GLY P 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU P 189 " --> pdb=" O CYS P 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY P 152 " --> pdb=" O LEU P 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS P 191 " --> pdb=" O GLY P 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL P 154 " --> pdb=" O CYS P 191 " (cutoff:3.500A)
Processing sheet with id=32, first strand: chain 'P' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY P 206 " --> pdb=" O GLY P 202 " (cutoff:3.500A)
Processing sheet with id=33, first strand: chain 'Q' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA Q 153 " --> pdb=" O ALA Q 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE Q 148 " --> pdb=" O ILE Q 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY Q 187 " --> pdb=" O ILE Q 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS Q 150 " --> pdb=" O GLY Q 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU Q 189 " --> pdb=" O CYS Q 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY Q 152 " --> pdb=" O LEU Q 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS Q 191 " --> pdb=" O GLY Q 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL Q 154 " --> pdb=" O CYS Q 191 " (cutoff:3.500A)
Processing sheet with id=34, first strand: chain 'Q' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY Q 206 " --> pdb=" O GLY Q 202 " (cutoff:3.500A)
Processing sheet with id=35, first strand: chain 'R' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA R 153 " --> pdb=" O ALA R 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE R 148 " --> pdb=" O ILE R 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY R 187 " --> pdb=" O ILE R 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS R 150 " --> pdb=" O GLY R 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU R 189 " --> pdb=" O CYS R 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY R 152 " --> pdb=" O LEU R 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS R 191 " --> pdb=" O GLY R 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL R 154 " --> pdb=" O CYS R 191 " (cutoff:3.500A)
Processing sheet with id=36, first strand: chain 'R' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY R 206 " --> pdb=" O GLY R 202 " (cutoff:3.500A)
Processing sheet with id=37, first strand: chain 'S' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA S 153 " --> pdb=" O ALA S 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE S 148 " --> pdb=" O ILE S 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY S 187 " --> pdb=" O ILE S 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS S 150 " --> pdb=" O GLY S 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU S 189 " --> pdb=" O CYS S 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY S 152 " --> pdb=" O LEU S 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS S 191 " --> pdb=" O GLY S 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL S 154 " --> pdb=" O CYS S 191 " (cutoff:3.500A)
Processing sheet with id=38, first strand: chain 'S' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY S 206 " --> pdb=" O GLY S 202 " (cutoff:3.500A)
Processing sheet with id=39, first strand: chain 'T' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA T 153 " --> pdb=" O ALA T 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE T 148 " --> pdb=" O ILE T 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY T 187 " --> pdb=" O ILE T 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS T 150 " --> pdb=" O GLY T 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU T 189 " --> pdb=" O CYS T 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY T 152 " --> pdb=" O LEU T 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS T 191 " --> pdb=" O GLY T 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL T 154 " --> pdb=" O CYS T 191 " (cutoff:3.500A)
Processing sheet with id=40, first strand: chain 'T' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY T 206 " --> pdb=" O GLY T 202 " (cutoff:3.500A)
Processing sheet with id=41, first strand: chain 'U' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA U 153 " --> pdb=" O ALA U 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE U 148 " --> pdb=" O ILE U 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY U 187 " --> pdb=" O ILE U 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS U 150 " --> pdb=" O GLY U 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU U 189 " --> pdb=" O CYS U 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY U 152 " --> pdb=" O LEU U 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS U 191 " --> pdb=" O GLY U 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL U 154 " --> pdb=" O CYS U 191 " (cutoff:3.500A)
Processing sheet with id=42, first strand: chain 'U' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY U 206 " --> pdb=" O GLY U 202 " (cutoff:3.500A)
Processing sheet with id=43, first strand: chain 'V' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA V 153 " --> pdb=" O ALA V 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE V 148 " --> pdb=" O ILE V 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY V 187 " --> pdb=" O ILE V 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS V 150 " --> pdb=" O GLY V 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU V 189 " --> pdb=" O CYS V 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY V 152 " --> pdb=" O LEU V 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS V 191 " --> pdb=" O GLY V 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL V 154 " --> pdb=" O CYS V 191 " (cutoff:3.500A)
Processing sheet with id=44, first strand: chain 'V' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY V 206 " --> pdb=" O GLY V 202 " (cutoff:3.500A)
Processing sheet with id=45, first strand: chain 'W' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA W 153 " --> pdb=" O ALA W 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE W 148 " --> pdb=" O ILE W 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY W 187 " --> pdb=" O ILE W 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS W 150 " --> pdb=" O GLY W 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU W 189 " --> pdb=" O CYS W 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY W 152 " --> pdb=" O LEU W 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS W 191 " --> pdb=" O GLY W 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL W 154 " --> pdb=" O CYS W 191 " (cutoff:3.500A)
Processing sheet with id=46, first strand: chain 'W' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY W 206 " --> pdb=" O GLY W 202 " (cutoff:3.500A)
Processing sheet with id=47, first strand: chain 'X' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA X 153 " --> pdb=" O ALA X 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE X 148 " --> pdb=" O ILE X 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY X 187 " --> pdb=" O ILE X 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS X 150 " --> pdb=" O GLY X 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU X 189 " --> pdb=" O CYS X 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY X 152 " --> pdb=" O LEU X 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS X 191 " --> pdb=" O GLY X 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL X 154 " --> pdb=" O CYS X 191 " (cutoff:3.500A)
Processing sheet with id=48, first strand: chain 'X' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY X 206 " --> pdb=" O GLY X 202 " (cutoff:3.500A)
Processing sheet with id=49, first strand: chain 'Y' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA Y 153 " --> pdb=" O ALA Y 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE Y 148 " --> pdb=" O ILE Y 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY Y 187 " --> pdb=" O ILE Y 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS Y 150 " --> pdb=" O GLY Y 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU Y 189 " --> pdb=" O CYS Y 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY Y 152 " --> pdb=" O LEU Y 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS Y 191 " --> pdb=" O GLY Y 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL Y 154 " --> pdb=" O CYS Y 191 " (cutoff:3.500A)
Processing sheet with id=50, first strand: chain 'Y' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY Y 206 " --> pdb=" O GLY Y 202 " (cutoff:3.500A)
Processing sheet with id=51, first strand: chain 'Z' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA Z 153 " --> pdb=" O ALA Z 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE Z 148 " --> pdb=" O ILE Z 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY Z 187 " --> pdb=" O ILE Z 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS Z 150 " --> pdb=" O GLY Z 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU Z 189 " --> pdb=" O CYS Z 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY Z 152 " --> pdb=" O LEU Z 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS Z 191 " --> pdb=" O GLY Z 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL Z 154 " --> pdb=" O CYS Z 191 " (cutoff:3.500A)
Processing sheet with id=52, first strand: chain 'Z' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY Z 206 " --> pdb=" O GLY Z 202 " (cutoff:3.500A)
Processing sheet with id=53, first strand: chain '0' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA 0 153 " --> pdb=" O ALA 0 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE 0 148 " --> pdb=" O ILE 0 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 0 187 " --> pdb=" O ILE 0 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS 0 150 " --> pdb=" O GLY 0 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU 0 189 " --> pdb=" O CYS 0 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 0 152 " --> pdb=" O LEU 0 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 0 191 " --> pdb=" O GLY 0 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 0 154 " --> pdb=" O CYS 0 191 " (cutoff:3.500A)
Processing sheet with id=54, first strand: chain '0' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 0 206 " --> pdb=" O GLY 0 202 " (cutoff:3.500A)
Processing sheet with id=55, first strand: chain '1' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA 1 153 " --> pdb=" O ALA 1 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE 1 148 " --> pdb=" O ILE 1 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 1 187 " --> pdb=" O ILE 1 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS 1 150 " --> pdb=" O GLY 1 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU 1 189 " --> pdb=" O CYS 1 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 1 152 " --> pdb=" O LEU 1 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 1 191 " --> pdb=" O GLY 1 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 1 154 " --> pdb=" O CYS 1 191 " (cutoff:3.500A)
Processing sheet with id=56, first strand: chain '1' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 1 206 " --> pdb=" O GLY 1 202 " (cutoff:3.500A)
Processing sheet with id=57, first strand: chain '2' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA 2 153 " --> pdb=" O ALA 2 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE 2 148 " --> pdb=" O ILE 2 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 2 187 " --> pdb=" O ILE 2 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS 2 150 " --> pdb=" O GLY 2 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU 2 189 " --> pdb=" O CYS 2 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 2 152 " --> pdb=" O LEU 2 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 2 191 " --> pdb=" O GLY 2 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 2 154 " --> pdb=" O CYS 2 191 " (cutoff:3.500A)
Processing sheet with id=58, first strand: chain '2' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 2 206 " --> pdb=" O GLY 2 202 " (cutoff:3.500A)
Processing sheet with id=59, first strand: chain '3' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA 3 153 " --> pdb=" O ALA 3 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE 3 148 " --> pdb=" O ILE 3 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 3 187 " --> pdb=" O ILE 3 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS 3 150 " --> pdb=" O GLY 3 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU 3 189 " --> pdb=" O CYS 3 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 3 152 " --> pdb=" O LEU 3 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 3 191 " --> pdb=" O GLY 3 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 3 154 " --> pdb=" O CYS 3 191 " (cutoff:3.500A)
Processing sheet with id=60, first strand: chain '3' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 3 206 " --> pdb=" O GLY 3 202 " (cutoff:3.500A)
Processing sheet with id=61, first strand: chain '4' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA 4 153 " --> pdb=" O ALA 4 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE 4 148 " --> pdb=" O ILE 4 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 4 187 " --> pdb=" O ILE 4 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS 4 150 " --> pdb=" O GLY 4 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU 4 189 " --> pdb=" O CYS 4 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 4 152 " --> pdb=" O LEU 4 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 4 191 " --> pdb=" O GLY 4 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 4 154 " --> pdb=" O CYS 4 191 " (cutoff:3.500A)
Processing sheet with id=62, first strand: chain '4' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY 4 206 " --> pdb=" O GLY 4 202 " (cutoff:3.500A)
Processing sheet with id=63, first strand: chain '5' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA 5 153 " --> pdb=" O ALA 5 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE 5 148 " --> pdb=" O ILE 5 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 5 187 " --> pdb=" O ILE 5 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS 5 150 " --> pdb=" O GLY 5 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU 5 189 " --> pdb=" O CYS 5 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 5 152 " --> pdb=" O LEU 5 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS 5 191 " --> pdb=" O GLY 5 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL 5 154 " --> pdb=" O CYS 5 191 " (cutoff:3.500A)
Processing sheet with id=64, first strand: chain '5' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY 5 206 " --> pdb=" O GLY 5 202 " (cutoff:3.500A)
Processing sheet with id=65, first strand: chain '6' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA 6 153 " --> pdb=" O ALA 6 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE 6 148 " --> pdb=" O ILE 6 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 6 187 " --> pdb=" O ILE 6 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS 6 150 " --> pdb=" O GLY 6 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU 6 189 " --> pdb=" O CYS 6 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 6 152 " --> pdb=" O LEU 6 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 6 191 " --> pdb=" O GLY 6 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 6 154 " --> pdb=" O CYS 6 191 " (cutoff:3.500A)
Processing sheet with id=66, first strand: chain '6' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 6 206 " --> pdb=" O GLY 6 202 " (cutoff:3.500A)
Processing sheet with id=67, first strand: chain '7' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA 7 153 " --> pdb=" O ALA 7 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE 7 148 " --> pdb=" O ILE 7 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 7 187 " --> pdb=" O ILE 7 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS 7 150 " --> pdb=" O GLY 7 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU 7 189 " --> pdb=" O CYS 7 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 7 152 " --> pdb=" O LEU 7 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 7 191 " --> pdb=" O GLY 7 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 7 154 " --> pdb=" O CYS 7 191 " (cutoff:3.500A)
Processing sheet with id=68, first strand: chain '7' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 7 206 " --> pdb=" O GLY 7 202 " (cutoff:3.500A)
Processing sheet with id=69, first strand: chain '8' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA 8 153 " --> pdb=" O ALA 8 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE 8 148 " --> pdb=" O ILE 8 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 8 187 " --> pdb=" O ILE 8 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS 8 150 " --> pdb=" O GLY 8 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU 8 189 " --> pdb=" O CYS 8 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 8 152 " --> pdb=" O LEU 8 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 8 191 " --> pdb=" O GLY 8 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 8 154 " --> pdb=" O CYS 8 191 " (cutoff:3.500A)
Processing sheet with id=70, first strand: chain '8' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 8 206 " --> pdb=" O GLY 8 202 " (cutoff:3.500A)
Processing sheet with id=71, first strand: chain '9' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA 9 153 " --> pdb=" O ALA 9 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE 9 148 " --> pdb=" O ILE 9 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY 9 187 " --> pdb=" O ILE 9 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS 9 150 " --> pdb=" O GLY 9 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU 9 189 " --> pdb=" O CYS 9 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY 9 152 " --> pdb=" O LEU 9 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS 9 191 " --> pdb=" O GLY 9 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL 9 154 " --> pdb=" O CYS 9 191 " (cutoff:3.500A)
Processing sheet with id=72, first strand: chain '9' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY 9 206 " --> pdb=" O GLY 9 202 " (cutoff:3.500A)
Processing sheet with id=73, first strand: chain 'a' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA a 153 " --> pdb=" O ALA a 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE a 148 " --> pdb=" O ILE a 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY a 187 " --> pdb=" O ILE a 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS a 150 " --> pdb=" O GLY a 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU a 189 " --> pdb=" O CYS a 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY a 152 " --> pdb=" O LEU a 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS a 191 " --> pdb=" O GLY a 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL a 154 " --> pdb=" O CYS a 191 " (cutoff:3.500A)
Processing sheet with id=74, first strand: chain 'a' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY a 206 " --> pdb=" O GLY a 202 " (cutoff:3.500A)
Processing sheet with id=75, first strand: chain 'b' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA b 153 " --> pdb=" O ALA b 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE b 148 " --> pdb=" O ILE b 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY b 187 " --> pdb=" O ILE b 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS b 150 " --> pdb=" O GLY b 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU b 189 " --> pdb=" O CYS b 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY b 152 " --> pdb=" O LEU b 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS b 191 " --> pdb=" O GLY b 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL b 154 " --> pdb=" O CYS b 191 " (cutoff:3.500A)
Processing sheet with id=76, first strand: chain 'b' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY b 206 " --> pdb=" O GLY b 202 " (cutoff:3.500A)
Processing sheet with id=77, first strand: chain 'c' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA c 153 " --> pdb=" O ALA c 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE c 148 " --> pdb=" O ILE c 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY c 187 " --> pdb=" O ILE c 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS c 150 " --> pdb=" O GLY c 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU c 189 " --> pdb=" O CYS c 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY c 152 " --> pdb=" O LEU c 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS c 191 " --> pdb=" O GLY c 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL c 154 " --> pdb=" O CYS c 191 " (cutoff:3.500A)
Processing sheet with id=78, first strand: chain 'c' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY c 206 " --> pdb=" O GLY c 202 " (cutoff:3.500A)
Processing sheet with id=79, first strand: chain 'd' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA d 153 " --> pdb=" O ALA d 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE d 148 " --> pdb=" O ILE d 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY d 187 " --> pdb=" O ILE d 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS d 150 " --> pdb=" O GLY d 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU d 189 " --> pdb=" O CYS d 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY d 152 " --> pdb=" O LEU d 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS d 191 " --> pdb=" O GLY d 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL d 154 " --> pdb=" O CYS d 191 " (cutoff:3.500A)
Processing sheet with id=80, first strand: chain 'd' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY d 206 " --> pdb=" O GLY d 202 " (cutoff:3.500A)
Processing sheet with id=81, first strand: chain 'e' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA e 153 " --> pdb=" O ALA e 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE e 148 " --> pdb=" O ILE e 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY e 187 " --> pdb=" O ILE e 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS e 150 " --> pdb=" O GLY e 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU e 189 " --> pdb=" O CYS e 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY e 152 " --> pdb=" O LEU e 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS e 191 " --> pdb=" O GLY e 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL e 154 " --> pdb=" O CYS e 191 " (cutoff:3.500A)
Processing sheet with id=82, first strand: chain 'e' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY e 206 " --> pdb=" O GLY e 202 " (cutoff:3.500A)
Processing sheet with id=83, first strand: chain 'f' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA f 153 " --> pdb=" O ALA f 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE f 148 " --> pdb=" O ILE f 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY f 187 " --> pdb=" O ILE f 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS f 150 " --> pdb=" O GLY f 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU f 189 " --> pdb=" O CYS f 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY f 152 " --> pdb=" O LEU f 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS f 191 " --> pdb=" O GLY f 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL f 154 " --> pdb=" O CYS f 191 " (cutoff:3.500A)
Processing sheet with id=84, first strand: chain 'f' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY f 206 " --> pdb=" O GLY f 202 " (cutoff:3.500A)
Processing sheet with id=85, first strand: chain 'g' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA g 153 " --> pdb=" O ALA g 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE g 148 " --> pdb=" O ILE g 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY g 187 " --> pdb=" O ILE g 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS g 150 " --> pdb=" O GLY g 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU g 189 " --> pdb=" O CYS g 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY g 152 " --> pdb=" O LEU g 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS g 191 " --> pdb=" O GLY g 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL g 154 " --> pdb=" O CYS g 191 " (cutoff:3.500A)
Processing sheet with id=86, first strand: chain 'g' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY g 206 " --> pdb=" O GLY g 202 " (cutoff:3.500A)
Processing sheet with id=87, first strand: chain 'h' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA h 153 " --> pdb=" O ALA h 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE h 148 " --> pdb=" O ILE h 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY h 187 " --> pdb=" O ILE h 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS h 150 " --> pdb=" O GLY h 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU h 189 " --> pdb=" O CYS h 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY h 152 " --> pdb=" O LEU h 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS h 191 " --> pdb=" O GLY h 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL h 154 " --> pdb=" O CYS h 191 " (cutoff:3.500A)
Processing sheet with id=88, first strand: chain 'h' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY h 206 " --> pdb=" O GLY h 202 " (cutoff:3.500A)
Processing sheet with id=89, first strand: chain 'i' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA i 153 " --> pdb=" O ALA i 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE i 148 " --> pdb=" O ILE i 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY i 187 " --> pdb=" O ILE i 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS i 150 " --> pdb=" O GLY i 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU i 189 " --> pdb=" O CYS i 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY i 152 " --> pdb=" O LEU i 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS i 191 " --> pdb=" O GLY i 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL i 154 " --> pdb=" O CYS i 191 " (cutoff:3.500A)
Processing sheet with id=90, first strand: chain 'i' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY i 206 " --> pdb=" O GLY i 202 " (cutoff:3.500A)
Processing sheet with id=91, first strand: chain 'j' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA j 153 " --> pdb=" O ALA j 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE j 148 " --> pdb=" O ILE j 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY j 187 " --> pdb=" O ILE j 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS j 150 " --> pdb=" O GLY j 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU j 189 " --> pdb=" O CYS j 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY j 152 " --> pdb=" O LEU j 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS j 191 " --> pdb=" O GLY j 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL j 154 " --> pdb=" O CYS j 191 " (cutoff:3.500A)
Processing sheet with id=92, first strand: chain 'j' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY j 206 " --> pdb=" O GLY j 202 " (cutoff:3.500A)
Processing sheet with id=93, first strand: chain 'k' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA k 153 " --> pdb=" O ALA k 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE k 148 " --> pdb=" O ILE k 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY k 187 " --> pdb=" O ILE k 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS k 150 " --> pdb=" O GLY k 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU k 189 " --> pdb=" O CYS k 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY k 152 " --> pdb=" O LEU k 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS k 191 " --> pdb=" O GLY k 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL k 154 " --> pdb=" O CYS k 191 " (cutoff:3.500A)
Processing sheet with id=94, first strand: chain 'k' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY k 206 " --> pdb=" O GLY k 202 " (cutoff:3.500A)
Processing sheet with id=95, first strand: chain 'l' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA l 153 " --> pdb=" O ALA l 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE l 148 " --> pdb=" O ILE l 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY l 187 " --> pdb=" O ILE l 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS l 150 " --> pdb=" O GLY l 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU l 189 " --> pdb=" O CYS l 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY l 152 " --> pdb=" O LEU l 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS l 191 " --> pdb=" O GLY l 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL l 154 " --> pdb=" O CYS l 191 " (cutoff:3.500A)
Processing sheet with id=96, first strand: chain 'l' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY l 206 " --> pdb=" O GLY l 202 " (cutoff:3.500A)
Processing sheet with id=97, first strand: chain 'm' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA m 153 " --> pdb=" O ALA m 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE m 148 " --> pdb=" O ILE m 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY m 187 " --> pdb=" O ILE m 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS m 150 " --> pdb=" O GLY m 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU m 189 " --> pdb=" O CYS m 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY m 152 " --> pdb=" O LEU m 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS m 191 " --> pdb=" O GLY m 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL m 154 " --> pdb=" O CYS m 191 " (cutoff:3.500A)
Processing sheet with id=98, first strand: chain 'm' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY m 206 " --> pdb=" O GLY m 202 " (cutoff:3.500A)
Processing sheet with id=99, first strand: chain 'n' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA n 153 " --> pdb=" O ALA n 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE n 148 " --> pdb=" O ILE n 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY n 187 " --> pdb=" O ILE n 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS n 150 " --> pdb=" O GLY n 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU n 189 " --> pdb=" O CYS n 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY n 152 " --> pdb=" O LEU n 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS n 191 " --> pdb=" O GLY n 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL n 154 " --> pdb=" O CYS n 191 " (cutoff:3.500A)
Processing sheet with id=100, first strand: chain 'n' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY n 206 " --> pdb=" O GLY n 202 " (cutoff:3.500A)
Processing sheet with id=101, first strand: chain 'o' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA o 153 " --> pdb=" O ALA o 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE o 148 " --> pdb=" O ILE o 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY o 187 " --> pdb=" O ILE o 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS o 150 " --> pdb=" O GLY o 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU o 189 " --> pdb=" O CYS o 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY o 152 " --> pdb=" O LEU o 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS o 191 " --> pdb=" O GLY o 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL o 154 " --> pdb=" O CYS o 191 " (cutoff:3.500A)
Processing sheet with id=102, first strand: chain 'o' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY o 206 " --> pdb=" O GLY o 202 " (cutoff:3.500A)
Processing sheet with id=103, first strand: chain 'p' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA p 153 " --> pdb=" O ALA p 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE p 148 " --> pdb=" O ILE p 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY p 187 " --> pdb=" O ILE p 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS p 150 " --> pdb=" O GLY p 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU p 189 " --> pdb=" O CYS p 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY p 152 " --> pdb=" O LEU p 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS p 191 " --> pdb=" O GLY p 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL p 154 " --> pdb=" O CYS p 191 " (cutoff:3.500A)
Processing sheet with id=104, first strand: chain 'p' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY p 206 " --> pdb=" O GLY p 202 " (cutoff:3.500A)
Processing sheet with id=105, first strand: chain 'q' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA q 153 " --> pdb=" O ALA q 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE q 148 " --> pdb=" O ILE q 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY q 187 " --> pdb=" O ILE q 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS q 150 " --> pdb=" O GLY q 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU q 189 " --> pdb=" O CYS q 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY q 152 " --> pdb=" O LEU q 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS q 191 " --> pdb=" O GLY q 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL q 154 " --> pdb=" O CYS q 191 " (cutoff:3.500A)
Processing sheet with id=106, first strand: chain 'q' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY q 206 " --> pdb=" O GLY q 202 " (cutoff:3.500A)
Processing sheet with id=107, first strand: chain 'r' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA r 153 " --> pdb=" O ALA r 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE r 148 " --> pdb=" O ILE r 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY r 187 " --> pdb=" O ILE r 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS r 150 " --> pdb=" O GLY r 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU r 189 " --> pdb=" O CYS r 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY r 152 " --> pdb=" O LEU r 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS r 191 " --> pdb=" O GLY r 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL r 154 " --> pdb=" O CYS r 191 " (cutoff:3.500A)
Processing sheet with id=108, first strand: chain 'r' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY r 206 " --> pdb=" O GLY r 202 " (cutoff:3.500A)
Processing sheet with id=109, first strand: chain 's' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA s 153 " --> pdb=" O ALA s 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE s 148 " --> pdb=" O ILE s 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY s 187 " --> pdb=" O ILE s 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS s 150 " --> pdb=" O GLY s 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU s 189 " --> pdb=" O CYS s 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY s 152 " --> pdb=" O LEU s 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS s 191 " --> pdb=" O GLY s 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL s 154 " --> pdb=" O CYS s 191 " (cutoff:3.500A)
Processing sheet with id=110, first strand: chain 's' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY s 206 " --> pdb=" O GLY s 202 " (cutoff:3.500A)
Processing sheet with id=111, first strand: chain 't' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA t 153 " --> pdb=" O ALA t 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE t 148 " --> pdb=" O ILE t 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY t 187 " --> pdb=" O ILE t 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS t 150 " --> pdb=" O GLY t 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU t 189 " --> pdb=" O CYS t 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY t 152 " --> pdb=" O LEU t 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS t 191 " --> pdb=" O GLY t 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL t 154 " --> pdb=" O CYS t 191 " (cutoff:3.500A)
Processing sheet with id=112, first strand: chain 't' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY t 206 " --> pdb=" O GLY t 202 " (cutoff:3.500A)
Processing sheet with id=113, first strand: chain 'u' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA u 153 " --> pdb=" O ALA u 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE u 148 " --> pdb=" O ILE u 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY u 187 " --> pdb=" O ILE u 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS u 150 " --> pdb=" O GLY u 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU u 189 " --> pdb=" O CYS u 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY u 152 " --> pdb=" O LEU u 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS u 191 " --> pdb=" O GLY u 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL u 154 " --> pdb=" O CYS u 191 " (cutoff:3.500A)
Processing sheet with id=114, first strand: chain 'u' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY u 206 " --> pdb=" O GLY u 202 " (cutoff:3.500A)
Processing sheet with id=115, first strand: chain 'v' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA v 153 " --> pdb=" O ALA v 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE v 148 " --> pdb=" O ILE v 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY v 187 " --> pdb=" O ILE v 148 " (cutoff:3.500A)
removed outlier: 6.486A pdb=" N CYS v 150 " --> pdb=" O GLY v 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU v 189 " --> pdb=" O CYS v 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY v 152 " --> pdb=" O LEU v 189 " (cutoff:3.500A)
removed outlier: 7.896A pdb=" N CYS v 191 " --> pdb=" O GLY v 152 " (cutoff:3.500A)
removed outlier: 6.032A pdb=" N VAL v 154 " --> pdb=" O CYS v 191 " (cutoff:3.500A)
Processing sheet with id=116, first strand: chain 'v' and resid 201 through 203
removed outlier: 5.835A pdb=" N GLY v 206 " --> pdb=" O GLY v 202 " (cutoff:3.500A)
Processing sheet with id=117, first strand: chain 'w' and resid 121 through 126
removed outlier: 6.017A pdb=" N ALA w 153 " --> pdb=" O ALA w 93 " (cutoff:3.500A)
removed outlier: 6.785A pdb=" N ILE w 148 " --> pdb=" O ILE w 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY w 187 " --> pdb=" O ILE w 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS w 150 " --> pdb=" O GLY w 187 " (cutoff:3.500A)
removed outlier: 6.356A pdb=" N LEU w 189 " --> pdb=" O CYS w 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY w 152 " --> pdb=" O LEU w 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS w 191 " --> pdb=" O GLY w 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL w 154 " --> pdb=" O CYS w 191 " (cutoff:3.500A)
Processing sheet with id=118, first strand: chain 'w' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY w 206 " --> pdb=" O GLY w 202 " (cutoff:3.500A)
Processing sheet with id=119, first strand: chain 'x' and resid 121 through 126
removed outlier: 6.016A pdb=" N ALA x 153 " --> pdb=" O ALA x 93 " (cutoff:3.500A)
removed outlier: 6.786A pdb=" N ILE x 148 " --> pdb=" O ILE x 185 " (cutoff:3.500A)
removed outlier: 7.045A pdb=" N GLY x 187 " --> pdb=" O ILE x 148 " (cutoff:3.500A)
removed outlier: 6.487A pdb=" N CYS x 150 " --> pdb=" O GLY x 187 " (cutoff:3.500A)
removed outlier: 6.357A pdb=" N LEU x 189 " --> pdb=" O CYS x 150 " (cutoff:3.500A)
removed outlier: 6.393A pdb=" N GLY x 152 " --> pdb=" O LEU x 189 " (cutoff:3.500A)
removed outlier: 7.895A pdb=" N CYS x 191 " --> pdb=" O GLY x 152 " (cutoff:3.500A)
removed outlier: 6.031A pdb=" N VAL x 154 " --> pdb=" O CYS x 191 " (cutoff:3.500A)
Processing sheet with id=120, first strand: chain 'x' and resid 201 through 203
removed outlier: 5.834A pdb=" N GLY x 206 " --> pdb=" O GLY x 202 " (cutoff:3.500A)
3780 hydrogen bonds defined for protein.
11340 hydrogen bond angles defined for protein.
Restraints generated for nucleic acids:
0 hydrogen bonds
0 hydrogen bond angles
0 basepair planarities
0 basepair parallelities
0 stacking parallelities
Total time for adding SS restraints: 28.46
Time building geometry restraints manager: 15.26 seconds
NOTE: a complete listing of the restraints can be obtained by requesting
output of .geo file.
Histogram of bond lengths:
1.23 - 1.35: 23940
1.35 - 1.46: 14940
1.46 - 1.58: 31200
1.58 - 1.70: 0
1.70 - 1.81: 480
Bond restraints: 70560
Sorted by residual:
bond pdb=" N VAL W 73 "
pdb=" CA VAL W 73 "
ideal model delta sigma weight residual
1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00
bond pdb=" N VAL u 73 "
pdb=" CA VAL u 73 "
ideal model delta sigma weight residual
1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00
bond pdb=" N VAL B 73 "
pdb=" CA VAL B 73 "
ideal model delta sigma weight residual
1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00
bond pdb=" N VAL 4 73 "
pdb=" CA VAL 4 73 "
ideal model delta sigma weight residual
1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00
bond pdb=" N VAL X 73 "
pdb=" CA VAL X 73 "
ideal model delta sigma weight residual
1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00
... (remaining 70555 not shown)
Histogram of bond angle deviations from ideal:
0.00 - 1.04: 91500
1.04 - 2.08: 2448
2.08 - 3.13: 1440
3.13 - 4.17: 12
4.17 - 5.21: 240
Bond angle restraints: 95640
Sorted by residual:
angle pdb=" CA ASP B 193 "
pdb=" CB ASP B 193 "
pdb=" CG ASP B 193 "
ideal model delta sigma weight residual
112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01
angle pdb=" CA ASP h 193 "
pdb=" CB ASP h 193 "
pdb=" CG ASP h 193 "
ideal model delta sigma weight residual
112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01
angle pdb=" CA ASP l 193 "
pdb=" CB ASP l 193 "
pdb=" CG ASP l 193 "
ideal model delta sigma weight residual
112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01
angle pdb=" CA ASP b 193 "
pdb=" CB ASP b 193 "
pdb=" CG ASP b 193 "
ideal model delta sigma weight residual
112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01
angle pdb=" CA ASP u 193 "
pdb=" CB ASP u 193 "
pdb=" CG ASP u 193 "
ideal model delta sigma weight residual
112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01
... (remaining 95635 not shown)
Histogram of dihedral angle deviations from ideal:
0.00 - 15.35: 38940
15.35 - 30.70: 1500
30.70 - 46.05: 780
46.05 - 61.40: 60
61.40 - 76.75: 60
Dihedral angle restraints: 41340
sinusoidal: 15120
harmonic: 26220
Sorted by residual:
dihedral pdb=" CD ARG h 74 "
pdb=" NE ARG h 74 "
pdb=" CZ ARG h 74 "
pdb=" NH1 ARG h 74 "
ideal model delta sinusoidal sigma weight residual
0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01
dihedral pdb=" CD ARG I 74 "
pdb=" NE ARG I 74 "
pdb=" CZ ARG I 74 "
pdb=" NH1 ARG I 74 "
ideal model delta sinusoidal sigma weight residual
0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01
dihedral pdb=" CD ARG W 74 "
pdb=" NE ARG W 74 "
pdb=" CZ ARG W 74 "
pdb=" NH1 ARG W 74 "
ideal model delta sinusoidal sigma weight residual
0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01
... (remaining 41337 not shown)
Histogram of chiral volume deviations from ideal:
0.000 - 0.038: 7116
0.038 - 0.076: 2628
0.076 - 0.114: 1188
0.114 - 0.152: 228
0.152 - 0.191: 60
Chirality restraints: 11220
Sorted by residual:
chirality pdb=" CA VAL X 73 "
pdb=" N VAL X 73 "
pdb=" C VAL X 73 "
pdb=" CB VAL X 73 "
both_signs ideal model delta sigma weight residual
False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01
chirality pdb=" CA VAL k 73 "
pdb=" N VAL k 73 "
pdb=" C VAL k 73 "
pdb=" CB VAL k 73 "
both_signs ideal model delta sigma weight residual
False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01
chirality pdb=" CA VAL W 73 "
pdb=" N VAL W 73 "
pdb=" C VAL W 73 "
pdb=" CB VAL W 73 "
both_signs ideal model delta sigma weight residual
False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01
... (remaining 11217 not shown)
Planarity restraints: 12480
Sorted by residual:
delta sigma weight rms_deltas residual
plane pdb=" CD ARG m 74 " 0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01
pdb=" NE ARG m 74 " -0.035 2.00e-02 2.50e+03
pdb=" CZ ARG m 74 " -0.007 2.00e-02 2.50e+03
pdb=" NH1 ARG m 74 " -0.004 2.00e-02 2.50e+03
pdb=" NH2 ARG m 74 " 0.020 2.00e-02 2.50e+03
delta sigma weight rms_deltas residual
plane pdb=" CD ARG a 74 " 0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01
pdb=" NE ARG a 74 " -0.035 2.00e-02 2.50e+03
pdb=" CZ ARG a 74 " -0.007 2.00e-02 2.50e+03
pdb=" NH1 ARG a 74 " -0.004 2.00e-02 2.50e+03
pdb=" NH2 ARG a 74 " 0.020 2.00e-02 2.50e+03
delta sigma weight rms_deltas residual
plane pdb=" CD ARG Y 74 " -0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01
pdb=" NE ARG Y 74 " 0.035 2.00e-02 2.50e+03
pdb=" CZ ARG Y 74 " 0.007 2.00e-02 2.50e+03
pdb=" NH1 ARG Y 74 " 0.004 2.00e-02 2.50e+03
pdb=" NH2 ARG Y 74 " -0.020 2.00e-02 2.50e+03
... (remaining 12477 not shown)
Histogram of nonbonded interaction distances:
2.16 - 2.71: 1602
2.71 - 3.26: 66816
3.26 - 3.80: 119370
3.80 - 4.35: 161610
4.35 - 4.90: 259968
Nonbonded interactions: 609366
Sorted by model distance:
nonbonded pdb=" OH TYR W 114 "
pdb=" OH TYR 5 114 "
model vdw
2.160 3.040
nonbonded pdb=" OH TYR C 114 "
pdb=" OH TYR u 114 "
model vdw
2.160 3.040
nonbonded pdb=" OH TYR h 114 "
pdb=" OH TYR j 114 "
model vdw
2.160 3.040
nonbonded pdb=" OH TYR i 114 "
pdb=" OH TYR k 114 "
model vdw
2.160 3.040
nonbonded pdb=" OH TYR I 114 "
pdb=" OH TYR S 114 "
model vdw
2.160 3.040
... (remaining 609361 not shown)
NOTE: a complete listing of the restraints can be obtained by requesting
output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.53
Found NCS groups:
ncs_group {
reference = chain '1'
selection = chain '0'
selection = chain '3'
selection = chain '2'
selection = chain '5'
selection = chain '4'
selection = chain '7'
selection = chain '6'
selection = chain '9'
selection = chain '8'
selection = chain 'A'
selection = chain 'C'
selection = chain 'B'
selection = chain 'E'
selection = chain 'D'
selection = chain 'G'
selection = chain 'F'
selection = chain 'I'
selection = chain 'H'
selection = chain 'K'
selection = chain 'J'
selection = chain 'M'
selection = chain 'L'
selection = chain 'O'
selection = chain 'N'
selection = chain 'Q'
selection = chain 'P'
selection = chain 'S'
selection = chain 'R'
selection = chain 'U'
selection = chain 'T'
selection = chain 'W'
selection = chain 'V'
selection = chain 'Y'
selection = chain 'X'
selection = chain 'Z'
selection = chain 'a'
selection = chain 'c'
selection = chain 'b'
selection = chain 'e'
selection = chain 'd'
selection = chain 'g'
selection = chain 'f'
selection = chain 'i'
selection = chain 'h'
selection = chain 'k'
selection = chain 'j'
selection = chain 'm'
selection = chain 'l'
selection = chain 'o'
selection = chain 'n'
selection = chain 'q'
selection = chain 'p'
selection = chain 's'
selection = chain 'r'
selection = chain 'u'
selection = chain 't'
selection = chain 'w'
selection = chain 'v'
selection = chain 'x'
}
Set up NCS constraints
No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
Set random seed: 0.000
Set model cs if undefined: 0.000
Decide on map wrapping: 0.000
Normalize map: mean=0, sd=1: 2.470
Set stop_for_unknowns flag: 0.000
Assert model is a single copy model: 0.000
Assert all atoms have isotropic ADPs: 0.000
Construct map_model_manager: 0.070
Extract box with map and model: 1.900
Check model and map are aligned: 0.390
Set scattering table: 0.470
Process input model: 101.100
Find NCS groups from input model: 1.250
Set up NCS constraints: 0.880
Set refine NCS operators: 0.000
Adjust number of macro_cycles: 0.000
Reset NCS operators: 0.000
Extract rigid body selections: 0.000
Check and reset occupancies: 0.020
Load rotamer database and sin/cos tables:9.930
Set ADP refinement strategy: 0.000
Make a string to write initial .geo file:0.000
Internal consistency checks: 0.000
Total: 118.480
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8373
moved from start: 0.0000
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.003 0.035 70560 Z= 0.199
Angle : 0.541 5.212 95640 Z= 0.361
Chirality : 0.049 0.191 11220
Planarity : 0.019 0.267 12480
Dihedral : 10.649 76.746 24660
Min Nonbonded Distance : 2.160
Molprobity Statistics.
All-atom Clashscore : 5.49
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 0.00 %
Favored : 100.00 %
Rotamer:
Outliers : 3.36 %
Allowed : 4.20 %
Favored : 92.44 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 2.00 (0.10), residues: 9300
helix: 2.50 (0.08), residues: 4200
sheet: -0.66 (0.11), residues: 2280
loop : 1.52 (0.13), residues: 2820
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.002 0.001 TRP G 125
HIS 0.002 0.001 HIS l 75
PHE 0.003 0.001 PHE D 186
TYR 0.003 0.001 TYR 9 114
ARG 0.002 0.000 ARG L 138
*********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
2520 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 240
poor density : 2280
time to evaluate : 5.751
Fit side-chains
REVERT: B 149 ILE cc_start: 0.8517 (mp) cc_final: 0.8310 (mt)
REVERT: B 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8018 (tpp)
REVERT: B 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8458 (tttp)
REVERT: B 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7480 (mt-10)
REVERT: B 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5456 (mt0)
REVERT: C 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7727 (mp0)
REVERT: C 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8026 (tpt)
REVERT: D 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7715 (mp0)
REVERT: D 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8021 (tpt)
REVERT: E 131 GLU cc_start: 0.7689 (mp0) cc_final: 0.7348 (mm-30)
REVERT: E 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8050 (m110)
REVERT: E 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7721 (mt-10)
REVERT: E 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5483 (mt0)
REVERT: F 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7500 (mp0)
REVERT: F 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7733 (ttm)
REVERT: F 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8035 (mt0)
REVERT: F 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8530 (mmp)
REVERT: G 149 ILE cc_start: 0.8519 (mp) cc_final: 0.8313 (mt)
REVERT: G 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8029 (tpp)
REVERT: G 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8465 (tttp)
REVERT: G 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7443 (mt-10)
REVERT: G 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5460 (mt0)
REVERT: H 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7346 (mm-30)
REVERT: H 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8042 (m110)
REVERT: H 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7754 (mt-10)
REVERT: H 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5485 (mt0)
REVERT: I 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8020 (tpp)
REVERT: I 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8473 (tttp)
REVERT: I 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7437 (mt-10)
REVERT: I 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5463 (mt0)
REVERT: J 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7727 (mp0)
REVERT: J 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8012 (tpt)
REVERT: K 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7502 (mp0)
REVERT: K 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7739 (ttm)
REVERT: K 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8033 (mt0)
REVERT: K 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8559 (mmp)
REVERT: L 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7348 (mm-30)
REVERT: L 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8042 (m110)
REVERT: L 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7761 (mt-10)
REVERT: L 219 MET cc_start: 0.8895 (mmm) cc_final: 0.8692 (mmp)
REVERT: L 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5499 (mt0)
REVERT: M 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7486 (mp0)
REVERT: M 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7730 (ttm)
REVERT: M 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8035 (mt0)
REVERT: M 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8540 (mmp)
REVERT: N 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7361 (mm-30)
REVERT: N 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8053 (m110)
REVERT: N 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7748 (mt-10)
REVERT: N 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5495 (mt0)
REVERT: O 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7516 (mp0)
REVERT: O 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7737 (ttm)
REVERT: O 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8034 (mt0)
REVERT: O 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8539 (mmp)
REVERT: P 149 ILE cc_start: 0.8521 (mp) cc_final: 0.8314 (mt)
REVERT: P 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8024 (tpp)
REVERT: P 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8451 (tttp)
REVERT: P 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7490 (mt-10)
REVERT: P 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5459 (mt0)
REVERT: Q 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7512 (mp0)
REVERT: Q 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7737 (ttm)
REVERT: Q 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8036 (mt0)
REVERT: Q 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8539 (mmp)
REVERT: R 131 GLU cc_start: 0.7689 (mp0) cc_final: 0.7353 (mm-30)
REVERT: R 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8058 (m110)
REVERT: R 194 MET cc_start: 0.8448 (OUTLIER) cc_final: 0.8167 (tpt)
REVERT: R 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7720 (mt-10)
REVERT: R 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8682 (mmp)
REVERT: R 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5498 (mt0)
REVERT: S 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7731 (mp0)
REVERT: S 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8025 (tpt)
REVERT: T 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7712 (mp0)
REVERT: T 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8022 (tpt)
REVERT: U 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7500 (mp0)
REVERT: U 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7739 (ttm)
REVERT: U 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8035 (mt0)
REVERT: U 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8560 (mmp)
REVERT: V 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7360 (mm-30)
REVERT: V 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8062 (m110)
REVERT: V 194 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8167 (tpt)
REVERT: V 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7737 (mt-10)
REVERT: V 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5495 (mt0)
REVERT: W 149 ILE cc_start: 0.8521 (mp) cc_final: 0.8314 (mt)
REVERT: W 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8026 (tpp)
REVERT: W 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8453 (tttp)
REVERT: W 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7489 (mt-10)
REVERT: W 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5458 (mt0)
REVERT: X 149 ILE cc_start: 0.8517 (mp) cc_final: 0.8311 (mt)
REVERT: X 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8026 (tpp)
REVERT: X 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8460 (tttp)
REVERT: X 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7483 (mt-10)
REVERT: X 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5459 (mt0)
REVERT: Y 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7724 (mp0)
REVERT: Y 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8015 (tpt)
REVERT: 3 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0)
REVERT: 3 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7720 (ttm)
REVERT: 3 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8039 (mt0)
REVERT: 3 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8539 (mmp)
REVERT: 4 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8017 (tpp)
REVERT: 4 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8464 (tttp)
REVERT: 4 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7469 (mt-10)
REVERT: 4 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5459 (mt0)
REVERT: 5 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7728 (mp0)
REVERT: 5 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8008 (tpt)
REVERT: 6 131 GLU cc_start: 0.7689 (mp0) cc_final: 0.7348 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8048 (m110)
REVERT: 6 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7722 (mt-10)
REVERT: 6 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5484 (mt0)
REVERT: 7 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0)
REVERT: 7 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7720 (ttm)
REVERT: 7 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8040 (mt0)
REVERT: 7 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8531 (mmp)
REVERT: 8 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7354 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8044 (m110)
REVERT: 8 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7740 (mt-10)
REVERT: 8 219 MET cc_start: 0.8891 (mmm) cc_final: 0.8683 (mmp)
REVERT: 8 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5489 (mt0)
REVERT: 9 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7485 (mp0)
REVERT: 9 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7736 (ttm)
REVERT: 9 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8034 (mt0)
REVERT: 9 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8560 (mmp)
REVERT: a 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7730 (mp0)
REVERT: a 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8022 (tpt)
REVERT: b 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8020 (tpp)
REVERT: b 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8466 (tttp)
REVERT: b 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7468 (mt-10)
REVERT: b 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5457 (mt0)
REVERT: c 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7353 (mm-30)
REVERT: c 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8051 (m110)
REVERT: c 194 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8160 (tpt)
REVERT: c 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7733 (mt-10)
REVERT: c 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5485 (mt0)
REVERT: h 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8018 (tpp)
REVERT: h 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8469 (tttp)
REVERT: h 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7474 (mt-10)
REVERT: h 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5456 (mt0)
REVERT: i 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7716 (mp0)
REVERT: i 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8018 (tpt)
REVERT: j 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7732 (mp0)
REVERT: j 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8020 (tpt)
REVERT: k 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8026 (tpp)
REVERT: k 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8464 (tttp)
REVERT: k 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7468 (mt-10)
REVERT: k 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5455 (mt0)
REVERT: l 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8016 (tpp)
REVERT: l 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8459 (tttp)
REVERT: l 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7481 (mt-10)
REVERT: l 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5461 (mt0)
REVERT: m 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7740 (mp0)
REVERT: m 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8015 (tpt)
REVERT: o 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7353 (mm-30)
REVERT: o 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8050 (m110)
REVERT: o 194 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8160 (tpt)
REVERT: o 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7728 (mt-10)
REVERT: o 219 MET cc_start: 0.8891 (mmm) cc_final: 0.8682 (mmp)
REVERT: o 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5488 (mt0)
REVERT: p 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7500 (mp0)
REVERT: p 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7731 (ttm)
REVERT: p 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8032 (mt0)
REVERT: p 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8532 (mmp)
REVERT: q 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7359 (mm-30)
REVERT: q 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8058 (m110)
REVERT: q 194 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8164 (tpt)
REVERT: q 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7743 (mt-10)
REVERT: q 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5498 (mt0)
REVERT: r 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7487 (mp0)
REVERT: r 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7729 (ttm)
REVERT: r 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8033 (mt0)
REVERT: r 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8533 (mmp)
REVERT: u 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8029 (tpp)
REVERT: u 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8474 (tttp)
REVERT: u 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7438 (mt-10)
REVERT: u 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5459 (mt0)
REVERT: v 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7737 (mp0)
REVERT: v 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8017 (tpt)
REVERT: w 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7351 (mm-30)
REVERT: w 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8050 (m110)
REVERT: w 194 MET cc_start: 0.8441 (OUTLIER) cc_final: 0.8148 (tpt)
REVERT: w 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7751 (mt-10)
REVERT: w 219 MET cc_start: 0.8895 (mmm) cc_final: 0.8690 (mmp)
REVERT: w 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5497 (mt0)
REVERT: x 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0)
REVERT: x 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7721 (ttm)
REVERT: x 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8038 (mt0)
REVERT: x 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8530 (mmp)
outliers start: 240
outliers final: 96
residues processed: 2400
average time/residue: 1.8400
time to fit residues: 5509.6723
Evaluate side-chains
1974 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 162
poor density : 1812
time to evaluate : 5.811
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain A residue 193 ASP
Chi-restraints excluded: chain B residue 193 ASP
Chi-restraints excluded: chain B residue 194 MET
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 193 ASP
Chi-restraints excluded: chain C residue 194 MET
Chi-restraints excluded: chain D residue 193 ASP
Chi-restraints excluded: chain D residue 194 MET
Chi-restraints excluded: chain E residue 92 VAL
Chi-restraints excluded: chain E residue 193 ASP
Chi-restraints excluded: chain E residue 228 GLN
Chi-restraints excluded: chain F residue 92 VAL
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 194 MET
Chi-restraints excluded: chain G residue 193 ASP
Chi-restraints excluded: chain G residue 194 MET
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 92 VAL
Chi-restraints excluded: chain H residue 193 ASP
Chi-restraints excluded: chain H residue 228 GLN
Chi-restraints excluded: chain I residue 193 ASP
Chi-restraints excluded: chain I residue 194 MET
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 193 ASP
Chi-restraints excluded: chain J residue 194 MET
Chi-restraints excluded: chain K residue 92 VAL
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 194 MET
Chi-restraints excluded: chain L residue 92 VAL
Chi-restraints excluded: chain L residue 193 ASP
Chi-restraints excluded: chain L residue 228 GLN
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 194 MET
Chi-restraints excluded: chain N residue 92 VAL
Chi-restraints excluded: chain N residue 193 ASP
Chi-restraints excluded: chain N residue 228 GLN
Chi-restraints excluded: chain O residue 92 VAL
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain O residue 194 MET
Chi-restraints excluded: chain P residue 193 ASP
Chi-restraints excluded: chain P residue 194 MET
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 92 VAL
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain Q residue 194 MET
Chi-restraints excluded: chain R residue 92 VAL
Chi-restraints excluded: chain R residue 193 ASP
Chi-restraints excluded: chain R residue 194 MET
Chi-restraints excluded: chain R residue 228 GLN
Chi-restraints excluded: chain S residue 193 ASP
Chi-restraints excluded: chain S residue 194 MET
Chi-restraints excluded: chain T residue 193 ASP
Chi-restraints excluded: chain T residue 194 MET
Chi-restraints excluded: chain U residue 92 VAL
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 194 MET
Chi-restraints excluded: chain V residue 92 VAL
Chi-restraints excluded: chain V residue 193 ASP
Chi-restraints excluded: chain V residue 194 MET
Chi-restraints excluded: chain V residue 228 GLN
Chi-restraints excluded: chain W residue 193 ASP
Chi-restraints excluded: chain W residue 194 MET
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 193 ASP
Chi-restraints excluded: chain X residue 194 MET
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 193 ASP
Chi-restraints excluded: chain Y residue 194 MET
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain Z residue 193 ASP
Chi-restraints excluded: chain 0 residue 92 VAL
Chi-restraints excluded: chain 0 residue 193 ASP
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 1 residue 193 ASP
Chi-restraints excluded: chain 2 residue 92 VAL
Chi-restraints excluded: chain 2 residue 193 ASP
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 194 MET
Chi-restraints excluded: chain 4 residue 193 ASP
Chi-restraints excluded: chain 4 residue 194 MET
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 193 ASP
Chi-restraints excluded: chain 5 residue 194 MET
Chi-restraints excluded: chain 6 residue 92 VAL
Chi-restraints excluded: chain 6 residue 193 ASP
Chi-restraints excluded: chain 6 residue 228 GLN
Chi-restraints excluded: chain 7 residue 92 VAL
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 194 MET
Chi-restraints excluded: chain 8 residue 92 VAL
Chi-restraints excluded: chain 8 residue 193 ASP
Chi-restraints excluded: chain 8 residue 228 GLN
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 194 MET
Chi-restraints excluded: chain a residue 193 ASP
Chi-restraints excluded: chain a residue 194 MET
Chi-restraints excluded: chain b residue 193 ASP
Chi-restraints excluded: chain b residue 194 MET
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 92 VAL
Chi-restraints excluded: chain c residue 193 ASP
Chi-restraints excluded: chain c residue 194 MET
Chi-restraints excluded: chain c residue 228 GLN
Chi-restraints excluded: chain d residue 92 VAL
Chi-restraints excluded: chain d residue 193 ASP
Chi-restraints excluded: chain e residue 92 VAL
Chi-restraints excluded: chain e residue 193 ASP
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain f residue 193 ASP
Chi-restraints excluded: chain g residue 92 VAL
Chi-restraints excluded: chain g residue 193 ASP
Chi-restraints excluded: chain h residue 193 ASP
Chi-restraints excluded: chain h residue 194 MET
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 193 ASP
Chi-restraints excluded: chain i residue 194 MET
Chi-restraints excluded: chain j residue 193 ASP
Chi-restraints excluded: chain j residue 194 MET
Chi-restraints excluded: chain k residue 193 ASP
Chi-restraints excluded: chain k residue 194 MET
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 193 ASP
Chi-restraints excluded: chain l residue 194 MET
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 193 ASP
Chi-restraints excluded: chain m residue 194 MET
Chi-restraints excluded: chain n residue 92 VAL
Chi-restraints excluded: chain n residue 193 ASP
Chi-restraints excluded: chain o residue 92 VAL
Chi-restraints excluded: chain o residue 193 ASP
Chi-restraints excluded: chain o residue 194 MET
Chi-restraints excluded: chain o residue 228 GLN
Chi-restraints excluded: chain p residue 92 VAL
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 194 MET
Chi-restraints excluded: chain q residue 92 VAL
Chi-restraints excluded: chain q residue 193 ASP
Chi-restraints excluded: chain q residue 194 MET
Chi-restraints excluded: chain q residue 228 GLN
Chi-restraints excluded: chain r residue 92 VAL
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 194 MET
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain s residue 193 ASP
Chi-restraints excluded: chain t residue 92 VAL
Chi-restraints excluded: chain t residue 193 ASP
Chi-restraints excluded: chain u residue 193 ASP
Chi-restraints excluded: chain u residue 194 MET
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 193 ASP
Chi-restraints excluded: chain v residue 194 MET
Chi-restraints excluded: chain w residue 92 VAL
Chi-restraints excluded: chain w residue 193 ASP
Chi-restraints excluded: chain w residue 194 MET
Chi-restraints excluded: chain w residue 228 GLN
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 194 MET
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 759 optimal weight: 10.0000
chunk 682 optimal weight: 6.9990
chunk 378 optimal weight: 1.9990
chunk 233 optimal weight: 10.0000
chunk 460 optimal weight: 0.6980
chunk 364 optimal weight: 0.9990
chunk 705 optimal weight: 10.0000
chunk 272 optimal weight: 0.8980
chunk 428 optimal weight: 7.9990
chunk 525 optimal weight: 4.9990
chunk 817 optimal weight: 7.9990
overall best weight: 1.9186
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
A 75 HIS
B 75 HIS
C 75 HIS
D 75 HIS
E 75 HIS
E 196 GLN
F 75 HIS
G 75 HIS
H 75 HIS
H 196 GLN
I 75 HIS
J 75 HIS
K 75 HIS
L 75 HIS
L 196 GLN
M 75 HIS
N 75 HIS
N 196 GLN
O 75 HIS
P 75 HIS
Q 75 HIS
R 75 HIS
R 196 GLN
S 75 HIS
T 75 HIS
U 75 HIS
V 75 HIS
V 196 GLN
W 75 HIS
X 75 HIS
Y 75 HIS
Z 75 HIS
0 75 HIS
1 75 HIS
2 75 HIS
3 75 HIS
4 75 HIS
5 75 HIS
6 75 HIS
6 196 GLN
7 75 HIS
8 75 HIS
8 196 GLN
9 75 HIS
a 75 HIS
b 75 HIS
c 75 HIS
c 196 GLN
d 75 HIS
e 75 HIS
f 75 HIS
g 75 HIS
h 75 HIS
i 75 HIS
j 75 HIS
k 75 HIS
l 75 HIS
m 75 HIS
n 75 HIS
o 75 HIS
o 196 GLN
p 75 HIS
q 75 HIS
q 196 GLN
r 75 HIS
s 75 HIS
t 75 HIS
u 75 HIS
v 75 HIS
w 75 HIS
w 196 GLN
x 75 HIS
Total number of N/Q/H flips: 72
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3246 r_free = 0.3246 target = 0.115608 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 27)----------------|
| r_work = 0.2968 r_free = 0.2968 target = 0.095656 restraints weight = 74948.487|
|-----------------------------------------------------------------------------|
r_work (start): 0.2955 rms_B_bonded: 1.51
r_work: 0.2811 rms_B_bonded: 2.12 restraints_weight: 0.5000
r_work: 0.2661 rms_B_bonded: 3.52 restraints_weight: 0.2500
r_work (final): 0.2661
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8565
moved from start: 0.2070
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.004 0.029 70560 Z= 0.237
Angle : 0.463 5.043 95640 Z= 0.253
Chirality : 0.049 0.151 11220
Planarity : 0.004 0.033 12480
Dihedral : 5.863 79.159 10434
Min Nonbonded Distance : 2.587
Molprobity Statistics.
All-atom Clashscore : 5.39
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 0.52 %
Favored : 99.48 %
Rotamer:
Outliers : 3.88 %
Allowed : 9.73 %
Favored : 86.39 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 1.43 (0.09), residues: 9300
helix: 1.93 (0.08), residues: 4500
sheet: -1.23 (0.10), residues: 2280
loop : 1.65 (0.14), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.005 0.001 TRP e 125
HIS 0.004 0.001 HIS 8 146
PHE 0.009 0.002 PHE W 223
TYR 0.006 0.001 TYR o 114
ARG 0.003 0.000 ARG l 200
*********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
2223 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 277
poor density : 1946
time to evaluate : 6.019
Fit side-chains
REVERT: A 175 SER cc_start: 0.8829 (m) cc_final: 0.8479 (t)
REVERT: B 74 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.8375 (ttm170)
REVERT: B 105 GLU cc_start: 0.8377 (mm-30) cc_final: 0.8113 (mm-30)
REVERT: B 194 MET cc_start: 0.8601 (tpp) cc_final: 0.8354 (tpp)
REVERT: B 211 GLU cc_start: 0.8417 (mt-10) cc_final: 0.8137 (mt-10)
REVERT: B 228 GLN cc_start: 0.5965 (OUTLIER) cc_final: 0.5728 (mt0)
REVERT: C 105 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8397 (mm-30)
REVERT: C 144 LYS cc_start: 0.8834 (mtmm) cc_final: 0.8448 (mtmm)
REVERT: D 105 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8391 (mm-30)
REVERT: D 144 LYS cc_start: 0.8834 (mtmm) cc_final: 0.8441 (mtmm)
REVERT: E 105 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.7905 (mp0)
REVERT: E 131 GLU cc_start: 0.8299 (mp0) cc_final: 0.7971 (mm-30)
REVERT: E 167 ASN cc_start: 0.8502 (m110) cc_final: 0.8119 (m110)
REVERT: E 175 SER cc_start: 0.8922 (m) cc_final: 0.8663 (t)
REVERT: E 211 GLU cc_start: 0.8623 (mt-10) cc_final: 0.8326 (mt-10)
REVERT: E 228 GLN cc_start: 0.6283 (OUTLIER) cc_final: 0.5669 (mt0)
REVERT: F 196 GLN cc_start: 0.8633 (mt0) cc_final: 0.8301 (mt0)
REVERT: F 219 MET cc_start: 0.9117 (mmm) cc_final: 0.8837 (mmp)
REVERT: G 74 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8373 (ttm170)
REVERT: G 105 GLU cc_start: 0.8378 (mm-30) cc_final: 0.8118 (mm-30)
REVERT: G 194 MET cc_start: 0.8613 (tpp) cc_final: 0.8353 (tpp)
REVERT: G 211 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8168 (mt-10)
REVERT: G 228 GLN cc_start: 0.5949 (OUTLIER) cc_final: 0.5706 (mt0)
REVERT: H 105 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.7910 (mp0)
REVERT: H 131 GLU cc_start: 0.8297 (mp0) cc_final: 0.7971 (mm-30)
REVERT: H 167 ASN cc_start: 0.8501 (m110) cc_final: 0.8114 (m110)
REVERT: H 175 SER cc_start: 0.8931 (m) cc_final: 0.8671 (t)
REVERT: H 211 GLU cc_start: 0.8621 (mt-10) cc_final: 0.8334 (mt-10)
REVERT: H 228 GLN cc_start: 0.6259 (OUTLIER) cc_final: 0.5644 (mt0)
REVERT: I 74 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.8366 (ttm170)
REVERT: I 105 GLU cc_start: 0.8382 (mm-30) cc_final: 0.8129 (mm-30)
REVERT: I 194 MET cc_start: 0.8607 (tpp) cc_final: 0.8358 (tpp)
REVERT: I 211 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8150 (mt-10)
REVERT: I 228 GLN cc_start: 0.5954 (OUTLIER) cc_final: 0.5721 (mt0)
REVERT: J 105 GLU cc_start: 0.8625 (mm-30) cc_final: 0.8398 (mm-30)
REVERT: J 144 LYS cc_start: 0.8823 (mtmm) cc_final: 0.8439 (mtmm)
REVERT: K 196 GLN cc_start: 0.8615 (mt0) cc_final: 0.8286 (mt0)
REVERT: K 219 MET cc_start: 0.9119 (mmm) cc_final: 0.8770 (mmp)
REVERT: L 105 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.7900 (mp0)
REVERT: L 131 GLU cc_start: 0.8317 (mp0) cc_final: 0.7994 (mm-30)
REVERT: L 167 ASN cc_start: 0.8487 (m110) cc_final: 0.8100 (m110)
REVERT: L 175 SER cc_start: 0.8937 (m) cc_final: 0.8681 (t)
REVERT: L 211 GLU cc_start: 0.8616 (mt-10) cc_final: 0.8313 (mt-10)
REVERT: L 219 MET cc_start: 0.9114 (mmm) cc_final: 0.8883 (mmp)
REVERT: L 228 GLN cc_start: 0.6271 (OUTLIER) cc_final: 0.5653 (mt0)
REVERT: M 196 GLN cc_start: 0.8629 (mt0) cc_final: 0.8294 (mt0)
REVERT: M 219 MET cc_start: 0.9118 (mmm) cc_final: 0.8763 (mmp)
REVERT: N 105 GLU cc_start: 0.8399 (OUTLIER) cc_final: 0.7923 (mp0)
REVERT: N 131 GLU cc_start: 0.8314 (mp0) cc_final: 0.7990 (mm-30)
REVERT: N 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8128 (m110)
REVERT: N 175 SER cc_start: 0.8925 (m) cc_final: 0.8665 (t)
REVERT: N 211 GLU cc_start: 0.8621 (mt-10) cc_final: 0.8326 (mt-10)
REVERT: N 228 GLN cc_start: 0.6293 (OUTLIER) cc_final: 0.5675 (mt0)
REVERT: O 196 GLN cc_start: 0.8641 (mt0) cc_final: 0.8309 (mt0)
REVERT: O 219 MET cc_start: 0.9120 (mmm) cc_final: 0.8766 (mmp)
REVERT: P 74 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.8377 (ttm170)
REVERT: P 105 GLU cc_start: 0.8361 (mm-30) cc_final: 0.8093 (mm-30)
REVERT: P 194 MET cc_start: 0.8603 (tpp) cc_final: 0.8341 (tpp)
REVERT: P 211 GLU cc_start: 0.8433 (mt-10) cc_final: 0.8149 (mt-10)
REVERT: P 228 GLN cc_start: 0.5964 (OUTLIER) cc_final: 0.5724 (mt0)
REVERT: Q 196 GLN cc_start: 0.8629 (mt0) cc_final: 0.8295 (mt0)
REVERT: Q 219 MET cc_start: 0.9114 (mmm) cc_final: 0.8760 (mmp)
REVERT: R 105 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.7899 (mp0)
REVERT: R 131 GLU cc_start: 0.8315 (mp0) cc_final: 0.7991 (mm-30)
REVERT: R 167 ASN cc_start: 0.8495 (m110) cc_final: 0.8114 (m110)
REVERT: R 175 SER cc_start: 0.8924 (m) cc_final: 0.8668 (t)
REVERT: R 194 MET cc_start: 0.8836 (tpp) cc_final: 0.8244 (tpt)
REVERT: R 211 GLU cc_start: 0.8602 (mt-10) cc_final: 0.8294 (mt-10)
REVERT: R 219 MET cc_start: 0.9110 (mmm) cc_final: 0.8881 (mmp)
REVERT: R 228 GLN cc_start: 0.6278 (OUTLIER) cc_final: 0.5660 (mt0)
REVERT: S 105 GLU cc_start: 0.8613 (mm-30) cc_final: 0.8378 (mm-30)
REVERT: S 144 LYS cc_start: 0.8841 (mtmm) cc_final: 0.8454 (mtmm)
REVERT: T 105 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8381 (mm-30)
REVERT: T 144 LYS cc_start: 0.8842 (mtmm) cc_final: 0.8450 (mtmm)
REVERT: U 196 GLN cc_start: 0.8613 (mt0) cc_final: 0.8282 (mt0)
REVERT: U 219 MET cc_start: 0.9121 (mmm) cc_final: 0.8773 (mmp)
REVERT: V 105 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.7913 (mp0)
REVERT: V 131 GLU cc_start: 0.8304 (mp0) cc_final: 0.7976 (mm-30)
REVERT: V 167 ASN cc_start: 0.8511 (m110) cc_final: 0.8130 (m110)
REVERT: V 175 SER cc_start: 0.8921 (m) cc_final: 0.8659 (t)
REVERT: V 194 MET cc_start: 0.8850 (tpp) cc_final: 0.8263 (tpt)
REVERT: V 211 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8327 (mt-10)
REVERT: V 228 GLN cc_start: 0.6276 (OUTLIER) cc_final: 0.5659 (mt0)
REVERT: W 74 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8375 (ttm170)
REVERT: W 105 GLU cc_start: 0.8373 (mm-30) cc_final: 0.8106 (mm-30)
REVERT: W 194 MET cc_start: 0.8604 (tpp) cc_final: 0.8347 (tpp)
REVERT: W 211 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8148 (mt-10)
REVERT: W 228 GLN cc_start: 0.5951 (OUTLIER) cc_final: 0.5715 (mt0)
REVERT: X 74 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8382 (ttm170)
REVERT: X 105 GLU cc_start: 0.8383 (mm-30) cc_final: 0.8117 (mm-30)
REVERT: X 194 MET cc_start: 0.8599 (tpp) cc_final: 0.8340 (tpp)
REVERT: X 211 GLU cc_start: 0.8421 (mt-10) cc_final: 0.8137 (mt-10)
REVERT: X 228 GLN cc_start: 0.5970 (OUTLIER) cc_final: 0.5737 (mt0)
REVERT: Y 105 GLU cc_start: 0.8613 (mm-30) cc_final: 0.8383 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8821 (mtmm) cc_final: 0.8437 (mtmm)
REVERT: Z 175 SER cc_start: 0.8832 (m) cc_final: 0.8472 (t)
REVERT: 0 175 SER cc_start: 0.8841 (m) cc_final: 0.8487 (t)
REVERT: 1 175 SER cc_start: 0.8825 (m) cc_final: 0.8474 (t)
REVERT: 2 175 SER cc_start: 0.8841 (m) cc_final: 0.8491 (t)
REVERT: 3 196 GLN cc_start: 0.8649 (mt0) cc_final: 0.8314 (mt0)
REVERT: 3 219 MET cc_start: 0.9120 (mmm) cc_final: 0.8771 (mmp)
REVERT: 4 74 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8379 (ttm170)
REVERT: 4 105 GLU cc_start: 0.8362 (mm-30) cc_final: 0.8104 (mm-30)
REVERT: 4 194 MET cc_start: 0.8593 (tpp) cc_final: 0.8349 (tpp)
REVERT: 4 211 GLU cc_start: 0.8421 (mt-10) cc_final: 0.8152 (mt-10)
REVERT: 4 228 GLN cc_start: 0.5979 (OUTLIER) cc_final: 0.5733 (mt0)
REVERT: 5 105 GLU cc_start: 0.8613 (mm-30) cc_final: 0.8383 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8830 (mtmm) cc_final: 0.8446 (mtmm)
REVERT: 6 105 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.7903 (mp0)
REVERT: 6 131 GLU cc_start: 0.8311 (mp0) cc_final: 0.7985 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8494 (m110) cc_final: 0.8110 (m110)
REVERT: 6 175 SER cc_start: 0.8924 (m) cc_final: 0.8665 (t)
REVERT: 6 211 GLU cc_start: 0.8609 (mt-10) cc_final: 0.8311 (mt-10)
REVERT: 6 228 GLN cc_start: 0.6263 (OUTLIER) cc_final: 0.5652 (mt0)
REVERT: 7 196 GLN cc_start: 0.8653 (mt0) cc_final: 0.8321 (mt0)
REVERT: 7 219 MET cc_start: 0.9110 (mmm) cc_final: 0.8830 (mmp)
REVERT: 8 105 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.7922 (mp0)
REVERT: 8 131 GLU cc_start: 0.8315 (mp0) cc_final: 0.7995 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8496 (m110) cc_final: 0.8118 (m110)
REVERT: 8 175 SER cc_start: 0.8935 (m) cc_final: 0.8682 (t)
REVERT: 8 211 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8314 (mt-10)
REVERT: 8 219 MET cc_start: 0.9107 (mmm) cc_final: 0.8879 (mmp)
REVERT: 8 228 GLN cc_start: 0.6287 (OUTLIER) cc_final: 0.5671 (mt0)
REVERT: 9 196 GLN cc_start: 0.8619 (mt0) cc_final: 0.8292 (mt0)
REVERT: 9 219 MET cc_start: 0.9121 (mmm) cc_final: 0.8774 (mmp)
REVERT: a 105 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8376 (mm-30)
REVERT: a 144 LYS cc_start: 0.8841 (mtmm) cc_final: 0.8458 (mtmm)
REVERT: b 74 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.8378 (ttm170)
REVERT: b 105 GLU cc_start: 0.8370 (mm-30) cc_final: 0.8111 (mm-30)
REVERT: b 194 MET cc_start: 0.8601 (tpp) cc_final: 0.8354 (tpp)
REVERT: b 211 GLU cc_start: 0.8407 (mt-10) cc_final: 0.8135 (mt-10)
REVERT: b 228 GLN cc_start: 0.5956 (OUTLIER) cc_final: 0.5722 (mt0)
REVERT: c 105 GLU cc_start: 0.8384 (OUTLIER) cc_final: 0.7904 (mp0)
REVERT: c 131 GLU cc_start: 0.8303 (mp0) cc_final: 0.7984 (mm-30)
REVERT: c 167 ASN cc_start: 0.8489 (m110) cc_final: 0.8107 (m110)
REVERT: c 175 SER cc_start: 0.8938 (m) cc_final: 0.8674 (t)
REVERT: c 194 MET cc_start: 0.8857 (tpp) cc_final: 0.8272 (tpt)
REVERT: c 211 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8299 (mt-10)
REVERT: c 228 GLN cc_start: 0.6264 (OUTLIER) cc_final: 0.5656 (mt0)
REVERT: d 175 SER cc_start: 0.8838 (m) cc_final: 0.8482 (t)
REVERT: e 175 SER cc_start: 0.8827 (m) cc_final: 0.8479 (t)
REVERT: f 175 SER cc_start: 0.8826 (m) cc_final: 0.8474 (t)
REVERT: g 175 SER cc_start: 0.8822 (m) cc_final: 0.8475 (t)
REVERT: h 74 ARG cc_start: 0.8684 (OUTLIER) cc_final: 0.8367 (ttm170)
REVERT: h 105 GLU cc_start: 0.8377 (mm-30) cc_final: 0.8118 (mm-30)
REVERT: h 194 MET cc_start: 0.8612 (tpp) cc_final: 0.8369 (tpp)
REVERT: h 211 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8126 (mt-10)
REVERT: h 228 GLN cc_start: 0.5980 (OUTLIER) cc_final: 0.5746 (mt0)
REVERT: i 105 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8391 (mm-30)
REVERT: i 144 LYS cc_start: 0.8842 (mtmm) cc_final: 0.8449 (mtmm)
REVERT: j 105 GLU cc_start: 0.8611 (mm-30) cc_final: 0.8380 (mm-30)
REVERT: j 144 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8460 (mtmm)
REVERT: k 74 ARG cc_start: 0.8682 (OUTLIER) cc_final: 0.8376 (ttm170)
REVERT: k 105 GLU cc_start: 0.8377 (mm-30) cc_final: 0.8114 (mm-30)
REVERT: k 194 MET cc_start: 0.8605 (tpp) cc_final: 0.8346 (tpp)
REVERT: k 211 GLU cc_start: 0.8411 (mt-10) cc_final: 0.8139 (mt-10)
REVERT: k 228 GLN cc_start: 0.5951 (OUTLIER) cc_final: 0.5713 (mt0)
REVERT: l 74 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8368 (ttm170)
REVERT: l 105 GLU cc_start: 0.8350 (mm-30) cc_final: 0.8089 (mm-30)
REVERT: l 194 MET cc_start: 0.8597 (tpp) cc_final: 0.8353 (tpp)
REVERT: l 211 GLU cc_start: 0.8407 (mt-10) cc_final: 0.8127 (mt-10)
REVERT: l 228 GLN cc_start: 0.5956 (OUTLIER) cc_final: 0.5722 (mt0)
REVERT: m 105 GLU cc_start: 0.8624 (mm-30) cc_final: 0.8395 (mm-30)
REVERT: m 144 LYS cc_start: 0.8848 (mtmm) cc_final: 0.8460 (mtmm)
REVERT: n 175 SER cc_start: 0.8823 (m) cc_final: 0.8476 (t)
REVERT: o 105 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.7920 (mp0)
REVERT: o 131 GLU cc_start: 0.8305 (mp0) cc_final: 0.7983 (mm-30)
REVERT: o 167 ASN cc_start: 0.8490 (m110) cc_final: 0.8109 (m110)
REVERT: o 175 SER cc_start: 0.8929 (m) cc_final: 0.8665 (t)
REVERT: o 194 MET cc_start: 0.8847 (tpp) cc_final: 0.8255 (tpt)
REVERT: o 211 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8305 (mt-10)
REVERT: o 219 MET cc_start: 0.9103 (mmm) cc_final: 0.8874 (mmp)
REVERT: o 228 GLN cc_start: 0.6292 (OUTLIER) cc_final: 0.5679 (mt0)
REVERT: p 196 GLN cc_start: 0.8641 (mt0) cc_final: 0.8313 (mt0)
REVERT: p 219 MET cc_start: 0.9112 (mmm) cc_final: 0.8836 (mmp)
REVERT: q 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7918 (mp0)
REVERT: q 131 GLU cc_start: 0.8305 (mp0) cc_final: 0.7977 (mm-30)
REVERT: q 167 ASN cc_start: 0.8506 (m110) cc_final: 0.8119 (m110)
REVERT: q 175 SER cc_start: 0.8918 (m) cc_final: 0.8654 (t)
REVERT: q 194 MET cc_start: 0.8851 (tpp) cc_final: 0.8258 (tpt)
REVERT: q 211 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8319 (mt-10)
REVERT: q 228 GLN cc_start: 0.6277 (OUTLIER) cc_final: 0.5667 (mt0)
REVERT: r 196 GLN cc_start: 0.8642 (mt0) cc_final: 0.8311 (mt0)
REVERT: r 219 MET cc_start: 0.9124 (mmm) cc_final: 0.8845 (mmp)
REVERT: s 175 SER cc_start: 0.8835 (m) cc_final: 0.8478 (t)
REVERT: t 175 SER cc_start: 0.8829 (m) cc_final: 0.8475 (t)
REVERT: u 74 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8384 (ttm170)
REVERT: u 105 GLU cc_start: 0.8377 (mm-30) cc_final: 0.8121 (mm-30)
REVERT: u 194 MET cc_start: 0.8605 (tpp) cc_final: 0.8343 (tpp)
REVERT: u 211 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8138 (mt-10)
REVERT: u 228 GLN cc_start: 0.5961 (OUTLIER) cc_final: 0.5730 (mt0)
REVERT: v 105 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8374 (mm-30)
REVERT: v 144 LYS cc_start: 0.8844 (mtmm) cc_final: 0.8453 (mtmm)
REVERT: w 105 GLU cc_start: 0.8385 (OUTLIER) cc_final: 0.7908 (mp0)
REVERT: w 131 GLU cc_start: 0.8306 (mp0) cc_final: 0.7979 (mm-30)
REVERT: w 167 ASN cc_start: 0.8504 (m110) cc_final: 0.8119 (m110)
REVERT: w 175 SER cc_start: 0.8934 (m) cc_final: 0.8674 (t)
REVERT: w 194 MET cc_start: 0.8846 (tpp) cc_final: 0.8250 (tpt)
REVERT: w 211 GLU cc_start: 0.8611 (mt-10) cc_final: 0.8307 (mt-10)
REVERT: w 219 MET cc_start: 0.9113 (mmm) cc_final: 0.8883 (mmp)
REVERT: w 228 GLN cc_start: 0.6262 (OUTLIER) cc_final: 0.5641 (mt0)
REVERT: x 196 GLN cc_start: 0.8647 (mt0) cc_final: 0.8315 (mt0)
REVERT: x 219 MET cc_start: 0.9126 (mmm) cc_final: 0.8850 (mmp)
outliers start: 277
outliers final: 139
residues processed: 2047
average time/residue: 1.8220
time to fit residues: 4666.5135
Evaluate side-chains
1992 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 187
poor density : 1805
time to evaluate : 5.799
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain B residue 74 ARG
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 159 THR
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 159 THR
Chi-restraints excluded: chain C residue 193 ASP
Chi-restraints excluded: chain D residue 159 THR
Chi-restraints excluded: chain D residue 193 ASP
Chi-restraints excluded: chain E residue 92 VAL
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 112 LYS
Chi-restraints excluded: chain E residue 228 GLN
Chi-restraints excluded: chain F residue 92 VAL
Chi-restraints excluded: chain F residue 171 SER
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain G residue 74 ARG
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 159 THR
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 92 VAL
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 112 LYS
Chi-restraints excluded: chain H residue 228 GLN
Chi-restraints excluded: chain I residue 74 ARG
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 159 THR
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 77 THR
Chi-restraints excluded: chain J residue 159 THR
Chi-restraints excluded: chain J residue 193 ASP
Chi-restraints excluded: chain K residue 92 VAL
Chi-restraints excluded: chain K residue 171 SER
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain L residue 92 VAL
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 112 LYS
Chi-restraints excluded: chain L residue 228 GLN
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 171 SER
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain N residue 92 VAL
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 112 LYS
Chi-restraints excluded: chain N residue 228 GLN
Chi-restraints excluded: chain O residue 92 VAL
Chi-restraints excluded: chain O residue 171 SER
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain P residue 74 ARG
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 159 THR
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 92 VAL
Chi-restraints excluded: chain Q residue 171 SER
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain R residue 92 VAL
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 112 LYS
Chi-restraints excluded: chain R residue 228 GLN
Chi-restraints excluded: chain S residue 77 THR
Chi-restraints excluded: chain S residue 159 THR
Chi-restraints excluded: chain S residue 193 ASP
Chi-restraints excluded: chain T residue 159 THR
Chi-restraints excluded: chain T residue 193 ASP
Chi-restraints excluded: chain U residue 92 VAL
Chi-restraints excluded: chain U residue 171 SER
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain V residue 92 VAL
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 112 LYS
Chi-restraints excluded: chain V residue 228 GLN
Chi-restraints excluded: chain W residue 74 ARG
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 159 THR
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 74 ARG
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 159 THR
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 159 THR
Chi-restraints excluded: chain Y residue 193 ASP
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain 0 residue 92 VAL
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 2 residue 92 VAL
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 4 residue 74 ARG
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 159 THR
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 77 THR
Chi-restraints excluded: chain 5 residue 159 THR
Chi-restraints excluded: chain 5 residue 193 ASP
Chi-restraints excluded: chain 6 residue 92 VAL
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 112 LYS
Chi-restraints excluded: chain 6 residue 228 GLN
Chi-restraints excluded: chain 7 residue 92 VAL
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 8 residue 92 VAL
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 112 LYS
Chi-restraints excluded: chain 8 residue 228 GLN
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 171 SER
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain a residue 77 THR
Chi-restraints excluded: chain a residue 159 THR
Chi-restraints excluded: chain a residue 193 ASP
Chi-restraints excluded: chain b residue 74 ARG
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 159 THR
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 92 VAL
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 112 LYS
Chi-restraints excluded: chain c residue 228 GLN
Chi-restraints excluded: chain d residue 92 VAL
Chi-restraints excluded: chain e residue 92 VAL
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain g residue 92 VAL
Chi-restraints excluded: chain h residue 74 ARG
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 159 THR
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 77 THR
Chi-restraints excluded: chain i residue 159 THR
Chi-restraints excluded: chain i residue 193 ASP
Chi-restraints excluded: chain j residue 159 THR
Chi-restraints excluded: chain j residue 193 ASP
Chi-restraints excluded: chain k residue 74 ARG
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 159 THR
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 74 ARG
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 159 THR
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 77 THR
Chi-restraints excluded: chain m residue 159 THR
Chi-restraints excluded: chain m residue 193 ASP
Chi-restraints excluded: chain n residue 92 VAL
Chi-restraints excluded: chain o residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 112 LYS
Chi-restraints excluded: chain o residue 228 GLN
Chi-restraints excluded: chain p residue 92 VAL
Chi-restraints excluded: chain p residue 171 SER
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain q residue 92 VAL
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 112 LYS
Chi-restraints excluded: chain q residue 228 GLN
Chi-restraints excluded: chain r residue 92 VAL
Chi-restraints excluded: chain r residue 171 SER
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain t residue 92 VAL
Chi-restraints excluded: chain u residue 74 ARG
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 159 THR
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 77 THR
Chi-restraints excluded: chain v residue 159 THR
Chi-restraints excluded: chain v residue 193 ASP
Chi-restraints excluded: chain w residue 92 VAL
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 112 LYS
Chi-restraints excluded: chain w residue 228 GLN
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 193 ASP
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 551 optimal weight: 0.0670
chunk 211 optimal weight: 6.9990
chunk 576 optimal weight: 1.9990
chunk 289 optimal weight: 1.9990
chunk 386 optimal weight: 0.9980
chunk 814 optimal weight: 6.9990
chunk 110 optimal weight: 7.9990
chunk 338 optimal weight: 8.9990
chunk 705 optimal weight: 9.9990
chunk 175 optimal weight: 6.9990
chunk 27 optimal weight: 8.9990
overall best weight: 2.4124
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
A 196 GLN
E 196 GLN
H 196 GLN
L 196 GLN
N 196 GLN
R 196 GLN
V 196 GLN
Z 196 GLN
0 196 GLN
1 196 GLN
2 196 GLN
6 196 GLN
8 196 GLN
c 196 GLN
d 167 ASN
d 196 GLN
e 196 GLN
f 196 GLN
g 167 ASN
g 196 GLN
n 196 GLN
o 196 GLN
q 196 GLN
s 196 GLN
t 196 GLN
w 196 GLN
Total number of N/Q/H flips: 26
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3212 r_free = 0.3212 target = 0.113343 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.2933 r_free = 0.2933 target = 0.093481 restraints weight = 74520.866|
|-----------------------------------------------------------------------------|
r_work (start): 0.2928 rms_B_bonded: 1.51
r_work: 0.2786 rms_B_bonded: 2.10 restraints_weight: 0.5000
r_work: 0.2637 rms_B_bonded: 3.47 restraints_weight: 0.2500
r_work (final): 0.2637
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8583
moved from start: 0.2458
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.004 0.029 70560 Z= 0.277
Angle : 0.475 4.962 95640 Z= 0.259
Chirality : 0.049 0.143 11220
Planarity : 0.004 0.040 12480
Dihedral : 5.923 84.524 10236
Min Nonbonded Distance : 2.580
Molprobity Statistics.
All-atom Clashscore : 4.87
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.08 %
Favored : 98.92 %
Rotamer:
Outliers : 4.09 %
Allowed : 11.13 %
Favored : 84.78 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 0.87 (0.09), residues: 9300
helix: 1.52 (0.08), residues: 4500
sheet: -1.59 (0.10), residues: 2280
loop : 1.39 (0.13), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.004 0.001 TRP X 125
HIS 0.005 0.001 HIS q 146
PHE 0.009 0.002 PHE B 223
TYR 0.008 0.001 TYR g 114
ARG 0.002 0.000 ARG P 138
*********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
2090 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 292
poor density : 1798
time to evaluate : 5.825
Fit side-chains
REVERT: A 156 ARG cc_start: 0.7964 (mtp-110) cc_final: 0.7719 (mtm110)
REVERT: B 74 ARG cc_start: 0.8650 (OUTLIER) cc_final: 0.8333 (ttm170)
REVERT: B 112 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.8448 (tppt)
REVERT: B 193 ASP cc_start: 0.8132 (m-30) cc_final: 0.7798 (t0)
REVERT: B 194 MET cc_start: 0.8611 (tpp) cc_final: 0.8075 (tpp)
REVERT: B 211 GLU cc_start: 0.8498 (mt-10) cc_final: 0.8149 (mt-10)
REVERT: B 218 GLU cc_start: 0.8715 (tt0) cc_final: 0.8501 (tt0)
REVERT: B 228 GLN cc_start: 0.6019 (OUTLIER) cc_final: 0.5728 (mt0)
REVERT: C 105 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8326 (mm-30)
REVERT: C 144 LYS cc_start: 0.8846 (mtmm) cc_final: 0.8440 (mtmm)
REVERT: C 192 GLU cc_start: 0.8886 (OUTLIER) cc_final: 0.8508 (mm-30)
REVERT: D 105 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8324 (mm-30)
REVERT: D 144 LYS cc_start: 0.8848 (mtmm) cc_final: 0.8439 (mtmm)
REVERT: D 192 GLU cc_start: 0.8899 (OUTLIER) cc_final: 0.8529 (mm-30)
REVERT: E 105 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7947 (mp0)
REVERT: E 131 GLU cc_start: 0.8529 (mp0) cc_final: 0.8145 (mm-30)
REVERT: E 167 ASN cc_start: 0.8483 (m110) cc_final: 0.8087 (m110)
REVERT: E 175 SER cc_start: 0.8807 (m) cc_final: 0.8588 (t)
REVERT: E 211 GLU cc_start: 0.8506 (mt-10) cc_final: 0.8207 (mt-10)
REVERT: F 105 GLU cc_start: 0.8357 (OUTLIER) cc_final: 0.8107 (mp0)
REVERT: F 131 GLU cc_start: 0.8608 (mp0) cc_final: 0.8197 (mp0)
REVERT: F 196 GLN cc_start: 0.8707 (mt0) cc_final: 0.8380 (mt0)
REVERT: F 219 MET cc_start: 0.9132 (mmm) cc_final: 0.8815 (mmp)
REVERT: G 74 ARG cc_start: 0.8650 (OUTLIER) cc_final: 0.8331 (ttm170)
REVERT: G 112 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.8357 (tptp)
REVERT: G 193 ASP cc_start: 0.8125 (m-30) cc_final: 0.7807 (t0)
REVERT: G 194 MET cc_start: 0.8645 (tpp) cc_final: 0.8088 (tpp)
REVERT: G 195 ASP cc_start: 0.7471 (t70) cc_final: 0.7051 (t70)
REVERT: G 211 GLU cc_start: 0.8504 (mt-10) cc_final: 0.8158 (mt-10)
REVERT: G 218 GLU cc_start: 0.8719 (tt0) cc_final: 0.8485 (tt0)
REVERT: G 228 GLN cc_start: 0.6010 (OUTLIER) cc_final: 0.5717 (mt0)
REVERT: H 105 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.7968 (mp0)
REVERT: H 131 GLU cc_start: 0.8543 (mp0) cc_final: 0.8163 (mm-30)
REVERT: H 167 ASN cc_start: 0.8488 (m110) cc_final: 0.8083 (m110)
REVERT: H 175 SER cc_start: 0.8802 (m) cc_final: 0.8580 (t)
REVERT: H 211 GLU cc_start: 0.8530 (mt-10) cc_final: 0.8241 (mt-10)
REVERT: I 74 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.8307 (ttm170)
REVERT: I 112 LYS cc_start: 0.8825 (OUTLIER) cc_final: 0.8378 (tptp)
REVERT: I 193 ASP cc_start: 0.8129 (m-30) cc_final: 0.7808 (t0)
REVERT: I 194 MET cc_start: 0.8612 (tpp) cc_final: 0.8071 (tpp)
REVERT: I 211 GLU cc_start: 0.8416 (mt-10) cc_final: 0.8161 (mt-10)
REVERT: I 228 GLN cc_start: 0.6018 (OUTLIER) cc_final: 0.5732 (mt0)
REVERT: J 105 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8329 (mm-30)
REVERT: J 144 LYS cc_start: 0.8837 (mtmm) cc_final: 0.8435 (mtmm)
REVERT: J 192 GLU cc_start: 0.8880 (OUTLIER) cc_final: 0.8509 (mm-30)
REVERT: K 105 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.8151 (mp0)
REVERT: K 131 GLU cc_start: 0.8602 (mp0) cc_final: 0.8192 (mp0)
REVERT: K 196 GLN cc_start: 0.8694 (mt0) cc_final: 0.8370 (mt0)
REVERT: K 219 MET cc_start: 0.9138 (mmm) cc_final: 0.8781 (mmp)
REVERT: L 105 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.7958 (mp0)
REVERT: L 131 GLU cc_start: 0.8545 (mp0) cc_final: 0.8166 (mm-30)
REVERT: L 167 ASN cc_start: 0.8493 (m110) cc_final: 0.8084 (m110)
REVERT: L 175 SER cc_start: 0.8814 (m) cc_final: 0.8597 (t)
REVERT: L 211 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8209 (mt-10)
REVERT: L 219 MET cc_start: 0.9136 (mmm) cc_final: 0.8891 (mmp)
REVERT: M 105 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.8112 (mp0)
REVERT: M 131 GLU cc_start: 0.8640 (mp0) cc_final: 0.8336 (mp0)
REVERT: M 196 GLN cc_start: 0.8700 (mt0) cc_final: 0.8372 (mt0)
REVERT: M 219 MET cc_start: 0.9138 (mmm) cc_final: 0.8777 (mmp)
REVERT: N 105 GLU cc_start: 0.8440 (OUTLIER) cc_final: 0.7978 (mp0)
REVERT: N 131 GLU cc_start: 0.8536 (mp0) cc_final: 0.8156 (mm-30)
REVERT: N 167 ASN cc_start: 0.8510 (m110) cc_final: 0.8114 (m110)
REVERT: N 175 SER cc_start: 0.8816 (m) cc_final: 0.8597 (t)
REVERT: N 211 GLU cc_start: 0.8510 (mt-10) cc_final: 0.8215 (mt-10)
REVERT: O 105 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.8136 (mp0)
REVERT: O 131 GLU cc_start: 0.8611 (mp0) cc_final: 0.8201 (mp0)
REVERT: O 196 GLN cc_start: 0.8705 (mt0) cc_final: 0.8381 (mt0)
REVERT: O 219 MET cc_start: 0.9136 (mmm) cc_final: 0.8781 (mmp)
REVERT: P 74 ARG cc_start: 0.8650 (OUTLIER) cc_final: 0.8331 (ttm170)
REVERT: P 112 LYS cc_start: 0.8812 (OUTLIER) cc_final: 0.8454 (tppt)
REVERT: P 193 ASP cc_start: 0.8108 (m-30) cc_final: 0.7802 (t0)
REVERT: P 194 MET cc_start: 0.8626 (tpp) cc_final: 0.8077 (tpp)
REVERT: P 195 ASP cc_start: 0.7471 (t70) cc_final: 0.7058 (t70)
REVERT: P 211 GLU cc_start: 0.8486 (mt-10) cc_final: 0.8133 (mt-10)
REVERT: P 218 GLU cc_start: 0.8719 (tt0) cc_final: 0.8503 (tt0)
REVERT: P 228 GLN cc_start: 0.6010 (OUTLIER) cc_final: 0.5718 (mt0)
REVERT: Q 105 GLU cc_start: 0.8378 (OUTLIER) cc_final: 0.8143 (mp0)
REVERT: Q 131 GLU cc_start: 0.8622 (mp0) cc_final: 0.8217 (mp0)
REVERT: Q 196 GLN cc_start: 0.8697 (mt0) cc_final: 0.8371 (mt0)
REVERT: Q 219 MET cc_start: 0.9134 (mmm) cc_final: 0.8776 (mmp)
REVERT: R 105 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.7959 (mp0)
REVERT: R 131 GLU cc_start: 0.8526 (mp0) cc_final: 0.8147 (mm-30)
REVERT: R 167 ASN cc_start: 0.8492 (m110) cc_final: 0.8094 (m110)
REVERT: R 175 SER cc_start: 0.8803 (m) cc_final: 0.8582 (t)
REVERT: R 211 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8190 (mt-10)
REVERT: R 219 MET cc_start: 0.9152 (mmm) cc_final: 0.8909 (mmp)
REVERT: S 105 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8338 (mm-30)
REVERT: S 144 LYS cc_start: 0.8855 (mtmm) cc_final: 0.8450 (mtmm)
REVERT: S 192 GLU cc_start: 0.8894 (OUTLIER) cc_final: 0.8516 (mm-30)
REVERT: T 105 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8319 (mm-30)
REVERT: T 144 LYS cc_start: 0.8860 (mtmm) cc_final: 0.8452 (mtmm)
REVERT: T 192 GLU cc_start: 0.8902 (OUTLIER) cc_final: 0.8536 (mm-30)
REVERT: U 105 GLU cc_start: 0.8366 (OUTLIER) cc_final: 0.8128 (mp0)
REVERT: U 131 GLU cc_start: 0.8600 (mp0) cc_final: 0.8194 (mp0)
REVERT: U 196 GLN cc_start: 0.8702 (mt0) cc_final: 0.8377 (mt0)
REVERT: U 219 MET cc_start: 0.9128 (mmm) cc_final: 0.8766 (mmp)
REVERT: V 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7984 (mp0)
REVERT: V 131 GLU cc_start: 0.8546 (mp0) cc_final: 0.8171 (mm-30)
REVERT: V 167 ASN cc_start: 0.8510 (m110) cc_final: 0.8113 (m110)
REVERT: V 175 SER cc_start: 0.8812 (m) cc_final: 0.8588 (t)
REVERT: V 211 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8209 (mt-10)
REVERT: W 74 ARG cc_start: 0.8652 (OUTLIER) cc_final: 0.8323 (ttm170)
REVERT: W 112 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.8447 (tppt)
REVERT: W 193 ASP cc_start: 0.8108 (m-30) cc_final: 0.7798 (t0)
REVERT: W 194 MET cc_start: 0.8618 (tpp) cc_final: 0.8074 (tpp)
REVERT: W 195 ASP cc_start: 0.7493 (t70) cc_final: 0.7083 (t70)
REVERT: W 211 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8149 (mt-10)
REVERT: W 218 GLU cc_start: 0.8720 (tt0) cc_final: 0.8506 (tt0)
REVERT: W 228 GLN cc_start: 0.6006 (OUTLIER) cc_final: 0.5717 (mt0)
REVERT: X 74 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.8339 (ttm170)
REVERT: X 112 LYS cc_start: 0.8823 (OUTLIER) cc_final: 0.8472 (tppt)
REVERT: X 193 ASP cc_start: 0.8120 (m-30) cc_final: 0.7789 (t0)
REVERT: X 194 MET cc_start: 0.8613 (tpp) cc_final: 0.8069 (tpp)
REVERT: X 195 ASP cc_start: 0.7492 (t70) cc_final: 0.7078 (t70)
REVERT: X 211 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8153 (mt-10)
REVERT: X 218 GLU cc_start: 0.8707 (tt0) cc_final: 0.8491 (tt0)
REVERT: X 228 GLN cc_start: 0.6014 (OUTLIER) cc_final: 0.5724 (mt0)
REVERT: Y 105 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8330 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8833 (mtmm) cc_final: 0.8432 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8873 (OUTLIER) cc_final: 0.8499 (mm-30)
REVERT: Z 156 ARG cc_start: 0.7969 (mtp-110) cc_final: 0.7729 (mtm110)
REVERT: 0 156 ARG cc_start: 0.7953 (mtp-110) cc_final: 0.7715 (mtm110)
REVERT: 1 156 ARG cc_start: 0.7951 (mtp-110) cc_final: 0.7712 (mtm110)
REVERT: 2 156 ARG cc_start: 0.7952 (mtp-110) cc_final: 0.7708 (mtm110)
REVERT: 3 105 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.8133 (mp0)
REVERT: 3 131 GLU cc_start: 0.8645 (mp0) cc_final: 0.8342 (mp0)
REVERT: 3 196 GLN cc_start: 0.8706 (mt0) cc_final: 0.8381 (mt0)
REVERT: 3 219 MET cc_start: 0.9150 (mmm) cc_final: 0.8796 (mmp)
REVERT: 4 74 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.8310 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8393 (tptp)
REVERT: 4 193 ASP cc_start: 0.8118 (m-30) cc_final: 0.7797 (t0)
REVERT: 4 194 MET cc_start: 0.8633 (tpp) cc_final: 0.8084 (tpp)
REVERT: 4 211 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8159 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6032 (OUTLIER) cc_final: 0.5738 (mt0)
REVERT: 5 105 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8333 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8841 (mtmm) cc_final: 0.8436 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8873 (OUTLIER) cc_final: 0.8501 (mm-30)
REVERT: 6 105 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.7952 (mp0)
REVERT: 6 131 GLU cc_start: 0.8533 (mp0) cc_final: 0.8158 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8490 (m110) cc_final: 0.8093 (m110)
REVERT: 6 175 SER cc_start: 0.8808 (m) cc_final: 0.8592 (t)
REVERT: 6 211 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8197 (mt-10)
REVERT: 7 105 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8118 (mp0)
REVERT: 7 131 GLU cc_start: 0.8639 (mp0) cc_final: 0.8335 (mp0)
REVERT: 7 196 GLN cc_start: 0.8716 (mt0) cc_final: 0.8390 (mt0)
REVERT: 7 219 MET cc_start: 0.9129 (mmm) cc_final: 0.8810 (mmp)
REVERT: 8 105 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.7993 (mp0)
REVERT: 8 131 GLU cc_start: 0.8536 (mp0) cc_final: 0.8157 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8495 (m110) cc_final: 0.8097 (m110)
REVERT: 8 175 SER cc_start: 0.8819 (m) cc_final: 0.8604 (t)
REVERT: 8 211 GLU cc_start: 0.8508 (mt-10) cc_final: 0.8210 (mt-10)
REVERT: 8 219 MET cc_start: 0.9136 (mmm) cc_final: 0.8895 (mmp)
REVERT: 8 228 GLN cc_start: 0.6299 (OUTLIER) cc_final: 0.5683 (mt0)
REVERT: 9 105 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.8118 (mp0)
REVERT: 9 131 GLU cc_start: 0.8631 (mp0) cc_final: 0.8329 (mp0)
REVERT: 9 196 GLN cc_start: 0.8700 (mt0) cc_final: 0.8375 (mt0)
REVERT: 9 219 MET cc_start: 0.9142 (mmm) cc_final: 0.8781 (mmp)
REVERT: a 105 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8327 (mm-30)
REVERT: a 144 LYS cc_start: 0.8858 (mtmm) cc_final: 0.8454 (mtmm)
REVERT: a 192 GLU cc_start: 0.8896 (OUTLIER) cc_final: 0.8522 (mm-30)
REVERT: b 74 ARG cc_start: 0.8630 (OUTLIER) cc_final: 0.8307 (ttm170)
REVERT: b 112 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8388 (tptp)
REVERT: b 193 ASP cc_start: 0.8116 (m-30) cc_final: 0.7793 (t0)
REVERT: b 194 MET cc_start: 0.8622 (tpp) cc_final: 0.8075 (tpp)
REVERT: b 211 GLU cc_start: 0.8412 (mt-10) cc_final: 0.8161 (mt-10)
REVERT: b 228 GLN cc_start: 0.6014 (OUTLIER) cc_final: 0.5718 (mt0)
REVERT: c 105 GLU cc_start: 0.8399 (OUTLIER) cc_final: 0.7983 (mp0)
REVERT: c 131 GLU cc_start: 0.8540 (mp0) cc_final: 0.8168 (mm-30)
REVERT: c 167 ASN cc_start: 0.8484 (m110) cc_final: 0.8086 (m110)
REVERT: c 175 SER cc_start: 0.8817 (m) cc_final: 0.8593 (t)
REVERT: c 211 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8204 (mt-10)
REVERT: d 156 ARG cc_start: 0.7973 (mtp-110) cc_final: 0.7729 (mtm110)
REVERT: e 156 ARG cc_start: 0.7957 (mtp-110) cc_final: 0.7722 (mtm110)
REVERT: f 156 ARG cc_start: 0.7968 (mtp-110) cc_final: 0.7726 (mtm110)
REVERT: g 156 ARG cc_start: 0.7964 (mtp-110) cc_final: 0.7722 (mtm110)
REVERT: h 74 ARG cc_start: 0.8618 (OUTLIER) cc_final: 0.8294 (ttm170)
REVERT: h 112 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8384 (tptp)
REVERT: h 193 ASP cc_start: 0.8112 (m-30) cc_final: 0.7792 (t0)
REVERT: h 194 MET cc_start: 0.8629 (tpp) cc_final: 0.8084 (tpp)
REVERT: h 211 GLU cc_start: 0.8401 (mt-10) cc_final: 0.8146 (mt-10)
REVERT: h 228 GLN cc_start: 0.6013 (OUTLIER) cc_final: 0.5725 (mt0)
REVERT: i 105 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8324 (mm-30)
REVERT: i 144 LYS cc_start: 0.8853 (mtmm) cc_final: 0.8442 (mtmm)
REVERT: i 192 GLU cc_start: 0.8897 (OUTLIER) cc_final: 0.8531 (mm-30)
REVERT: j 105 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8325 (mm-30)
REVERT: j 144 LYS cc_start: 0.8855 (mtmm) cc_final: 0.8454 (mtmm)
REVERT: j 192 GLU cc_start: 0.8883 (OUTLIER) cc_final: 0.8510 (mm-30)
REVERT: k 74 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.8312 (ttm170)
REVERT: k 112 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8391 (tptp)
REVERT: k 193 ASP cc_start: 0.8125 (m-30) cc_final: 0.7788 (t0)
REVERT: k 194 MET cc_start: 0.8635 (tpp) cc_final: 0.8079 (tpp)
REVERT: k 195 ASP cc_start: 0.7485 (t70) cc_final: 0.7071 (t70)
REVERT: k 211 GLU cc_start: 0.8411 (mt-10) cc_final: 0.8164 (mt-10)
REVERT: k 228 GLN cc_start: 0.6021 (OUTLIER) cc_final: 0.5731 (mt0)
REVERT: l 74 ARG cc_start: 0.8620 (OUTLIER) cc_final: 0.8302 (ttm170)
REVERT: l 112 LYS cc_start: 0.8828 (OUTLIER) cc_final: 0.8380 (tptp)
REVERT: l 193 ASP cc_start: 0.8113 (m-30) cc_final: 0.7805 (t0)
REVERT: l 194 MET cc_start: 0.8609 (tpp) cc_final: 0.8068 (tpp)
REVERT: l 211 GLU cc_start: 0.8396 (mt-10) cc_final: 0.8140 (mt-10)
REVERT: l 228 GLN cc_start: 0.6015 (OUTLIER) cc_final: 0.5723 (mt0)
REVERT: m 105 GLU cc_start: 0.8607 (mm-30) cc_final: 0.8335 (mm-30)
REVERT: m 144 LYS cc_start: 0.8857 (mtmm) cc_final: 0.8450 (mtmm)
REVERT: m 192 GLU cc_start: 0.8884 (OUTLIER) cc_final: 0.8515 (mm-30)
REVERT: n 156 ARG cc_start: 0.7944 (mtp-110) cc_final: 0.7711 (mtm110)
REVERT: o 105 GLU cc_start: 0.8404 (OUTLIER) cc_final: 0.7991 (mp0)
REVERT: o 131 GLU cc_start: 0.8538 (mp0) cc_final: 0.8164 (mm-30)
REVERT: o 167 ASN cc_start: 0.8486 (m110) cc_final: 0.8087 (m110)
REVERT: o 175 SER cc_start: 0.8813 (m) cc_final: 0.8590 (t)
REVERT: o 211 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8206 (mt-10)
REVERT: o 219 MET cc_start: 0.9126 (mmm) cc_final: 0.8890 (mmp)
REVERT: o 228 GLN cc_start: 0.6281 (OUTLIER) cc_final: 0.5673 (mt0)
REVERT: p 105 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8118 (mp0)
REVERT: p 131 GLU cc_start: 0.8642 (mp0) cc_final: 0.8341 (mp0)
REVERT: p 196 GLN cc_start: 0.8715 (mt0) cc_final: 0.8392 (mt0)
REVERT: p 219 MET cc_start: 0.9131 (mmm) cc_final: 0.8815 (mmp)
REVERT: q 105 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.7977 (mp0)
REVERT: q 131 GLU cc_start: 0.8549 (mp0) cc_final: 0.8177 (mm-30)
REVERT: q 167 ASN cc_start: 0.8506 (m110) cc_final: 0.8108 (m110)
REVERT: q 175 SER cc_start: 0.8811 (m) cc_final: 0.8590 (t)
REVERT: q 211 GLU cc_start: 0.8505 (mt-10) cc_final: 0.8209 (mt-10)
REVERT: r 105 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.8110 (mp0)
REVERT: r 131 GLU cc_start: 0.8639 (mp0) cc_final: 0.8336 (mp0)
REVERT: r 196 GLN cc_start: 0.8710 (mt0) cc_final: 0.8384 (mt0)
REVERT: r 219 MET cc_start: 0.9140 (mmm) cc_final: 0.8823 (mmp)
REVERT: s 156 ARG cc_start: 0.7968 (mtp-110) cc_final: 0.7723 (mtm110)
REVERT: t 156 ARG cc_start: 0.7956 (mtp-110) cc_final: 0.7717 (mtm110)
REVERT: u 74 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.8305 (ttm170)
REVERT: u 112 LYS cc_start: 0.8828 (OUTLIER) cc_final: 0.8385 (tptp)
REVERT: u 193 ASP cc_start: 0.8117 (m-30) cc_final: 0.7800 (t0)
REVERT: u 194 MET cc_start: 0.8626 (tpp) cc_final: 0.8078 (tpp)
REVERT: u 195 ASP cc_start: 0.7464 (t70) cc_final: 0.7049 (t70)
REVERT: u 211 GLU cc_start: 0.8411 (mt-10) cc_final: 0.8158 (mt-10)
REVERT: u 228 GLN cc_start: 0.6011 (OUTLIER) cc_final: 0.5728 (mt0)
REVERT: v 105 GLU cc_start: 0.8594 (mm-30) cc_final: 0.8320 (mm-30)
REVERT: v 144 LYS cc_start: 0.8857 (mtmm) cc_final: 0.8450 (mtmm)
REVERT: v 192 GLU cc_start: 0.8870 (OUTLIER) cc_final: 0.8502 (mm-30)
REVERT: w 105 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7979 (mp0)
REVERT: w 131 GLU cc_start: 0.8540 (mp0) cc_final: 0.8168 (mm-30)
REVERT: w 167 ASN cc_start: 0.8500 (m110) cc_final: 0.8093 (m110)
REVERT: w 175 SER cc_start: 0.8806 (m) cc_final: 0.8585 (t)
REVERT: w 211 GLU cc_start: 0.8523 (mt-10) cc_final: 0.8222 (mt-10)
REVERT: w 219 MET cc_start: 0.9147 (mmm) cc_final: 0.8901 (mmp)
REVERT: x 105 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.8120 (mp0)
REVERT: x 131 GLU cc_start: 0.8649 (mp0) cc_final: 0.8345 (mp0)
REVERT: x 196 GLN cc_start: 0.8711 (mt0) cc_final: 0.8386 (mt0)
REVERT: x 219 MET cc_start: 0.9145 (mmm) cc_final: 0.8827 (mmp)
outliers start: 292
outliers final: 123
residues processed: 1921
average time/residue: 1.8657
time to fit residues: 4463.5907
Evaluate side-chains
1979 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 197
poor density : 1782
time to evaluate : 5.859
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain A residue 178 LEU
Chi-restraints excluded: chain B residue 74 ARG
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 159 THR
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 77 THR
Chi-restraints excluded: chain C residue 159 THR
Chi-restraints excluded: chain C residue 192 GLU
Chi-restraints excluded: chain D residue 77 THR
Chi-restraints excluded: chain D residue 159 THR
Chi-restraints excluded: chain D residue 192 GLU
Chi-restraints excluded: chain E residue 92 VAL
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 171 SER
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 190 THR
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 74 ARG
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 159 THR
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 92 VAL
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain I residue 74 ARG
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 159 THR
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 159 THR
Chi-restraints excluded: chain J residue 192 GLU
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 171 SER
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 190 THR
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 92 VAL
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 171 SER
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 190 THR
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 92 VAL
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 171 SER
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 190 THR
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain P residue 74 ARG
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 159 THR
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 171 SER
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 190 THR
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain R residue 92 VAL
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain S residue 159 THR
Chi-restraints excluded: chain S residue 192 GLU
Chi-restraints excluded: chain T residue 77 THR
Chi-restraints excluded: chain T residue 159 THR
Chi-restraints excluded: chain T residue 192 GLU
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 171 SER
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 190 THR
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 92 VAL
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain W residue 74 ARG
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 159 THR
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 74 ARG
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 159 THR
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 77 THR
Chi-restraints excluded: chain Y residue 159 THR
Chi-restraints excluded: chain Y residue 192 GLU
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain Z residue 178 LEU
Chi-restraints excluded: chain 0 residue 92 VAL
Chi-restraints excluded: chain 0 residue 178 LEU
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 1 residue 178 LEU
Chi-restraints excluded: chain 2 residue 92 VAL
Chi-restraints excluded: chain 2 residue 178 LEU
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 190 THR
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 74 ARG
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 159 THR
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 159 THR
Chi-restraints excluded: chain 5 residue 192 GLU
Chi-restraints excluded: chain 6 residue 92 VAL
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 190 THR
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 92 VAL
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 228 GLN
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 171 SER
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 190 THR
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain a residue 159 THR
Chi-restraints excluded: chain a residue 192 GLU
Chi-restraints excluded: chain b residue 74 ARG
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 159 THR
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 92 VAL
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain d residue 92 VAL
Chi-restraints excluded: chain d residue 178 LEU
Chi-restraints excluded: chain e residue 92 VAL
Chi-restraints excluded: chain e residue 178 LEU
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain f residue 178 LEU
Chi-restraints excluded: chain g residue 92 VAL
Chi-restraints excluded: chain g residue 178 LEU
Chi-restraints excluded: chain h residue 74 ARG
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 159 THR
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 159 THR
Chi-restraints excluded: chain i residue 192 GLU
Chi-restraints excluded: chain j residue 77 THR
Chi-restraints excluded: chain j residue 159 THR
Chi-restraints excluded: chain j residue 192 GLU
Chi-restraints excluded: chain k residue 74 ARG
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 159 THR
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 74 ARG
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 159 THR
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 159 THR
Chi-restraints excluded: chain m residue 192 GLU
Chi-restraints excluded: chain n residue 92 VAL
Chi-restraints excluded: chain n residue 178 LEU
Chi-restraints excluded: chain o residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 228 GLN
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 171 SER
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 190 THR
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 92 VAL
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 171 SER
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 190 THR
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain s residue 178 LEU
Chi-restraints excluded: chain t residue 92 VAL
Chi-restraints excluded: chain t residue 178 LEU
Chi-restraints excluded: chain u residue 74 ARG
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 159 THR
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 159 THR
Chi-restraints excluded: chain v residue 192 GLU
Chi-restraints excluded: chain w residue 92 VAL
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 190 THR
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 332 optimal weight: 2.9990
chunk 863 optimal weight: 10.0000
chunk 237 optimal weight: 1.9990
chunk 414 optimal weight: 9.9990
chunk 777 optimal weight: 7.9990
chunk 476 optimal weight: 0.4980
chunk 881 optimal weight: 5.9990
chunk 24 optimal weight: 6.9990
chunk 215 optimal weight: 3.9990
chunk 475 optimal weight: 0.8980
chunk 210 optimal weight: 10.0000
overall best weight: 2.0786
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
A 196 GLN
E 161 HIS
E 179 ASN
H 161 HIS
H 179 ASN
L 179 ASN
N 161 HIS
N 179 ASN
R 161 HIS
R 179 ASN
R 196 GLN
V 161 HIS
V 179 ASN
V 196 GLN
Z 167 ASN
Z 196 GLN
0 167 ASN
0 196 GLN
1 167 ASN
1 196 GLN
2 196 GLN
6 161 HIS
6 179 ASN
8 161 HIS
8 179 ASN
c 161 HIS
c 179 ASN
c 196 GLN
d 196 GLN
e 167 ASN
e 196 GLN
f 167 ASN
f 196 GLN
g 196 GLN
n 196 GLN
o 161 HIS
o 179 ASN
o 196 GLN
q 161 HIS
q 179 ASN
q 196 GLN
s 196 GLN
t 167 ASN
t 196 GLN
w 161 HIS
w 179 ASN
w 196 GLN
Total number of N/Q/H flips: 47
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3220 r_free = 0.3220 target = 0.113848 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.2942 r_free = 0.2942 target = 0.093963 restraints weight = 76323.123|
|-----------------------------------------------------------------------------|
r_work (start): 0.2936 rms_B_bonded: 1.53
r_work: 0.2794 rms_B_bonded: 2.13 restraints_weight: 0.5000
r_work: 0.2645 rms_B_bonded: 3.53 restraints_weight: 0.2500
r_work (final): 0.2645
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8574
moved from start: 0.2582
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.004 0.028 70560 Z= 0.246
Angle : 0.451 4.901 95640 Z= 0.247
Chirality : 0.048 0.139 11220
Planarity : 0.004 0.038 12480
Dihedral : 5.169 85.790 10170
Min Nonbonded Distance : 2.583
Molprobity Statistics.
All-atom Clashscore : 5.06
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.10 %
Favored : 98.90 %
Rotamer:
Outliers : 3.92 %
Allowed : 12.30 %
Favored : 83.78 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 0.77 (0.09), residues: 9300
helix: 1.51 (0.08), residues: 4500
sheet: -1.77 (0.10), residues: 2280
loop : 1.34 (0.13), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.004 0.001 TRP G 125
HIS 0.004 0.001 HIS w 146
PHE 0.008 0.001 PHE V 186
TYR 0.008 0.001 TYR 0 114
ARG 0.003 0.000 ARG 7 94
*********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
2083 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 280
poor density : 1803
time to evaluate : 6.199
Fit side-chains
REVERT: B 74 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.8402 (ttm170)
REVERT: B 112 LYS cc_start: 0.8817 (OUTLIER) cc_final: 0.8352 (tptp)
REVERT: B 211 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8121 (mt-10)
REVERT: B 218 GLU cc_start: 0.8712 (OUTLIER) cc_final: 0.8467 (tt0)
REVERT: B 228 GLN cc_start: 0.6020 (OUTLIER) cc_final: 0.5738 (mt0)
REVERT: C 144 LYS cc_start: 0.8849 (mtmm) cc_final: 0.8448 (mtmm)
REVERT: C 192 GLU cc_start: 0.8852 (OUTLIER) cc_final: 0.8387 (mm-30)
REVERT: D 144 LYS cc_start: 0.8856 (mtmm) cc_final: 0.8451 (mtmm)
REVERT: D 192 GLU cc_start: 0.8865 (OUTLIER) cc_final: 0.8417 (mm-30)
REVERT: E 105 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.7894 (mp0)
REVERT: E 131 GLU cc_start: 0.8565 (mp0) cc_final: 0.8143 (mm-30)
REVERT: E 167 ASN cc_start: 0.8489 (m110) cc_final: 0.8078 (m110)
REVERT: E 175 SER cc_start: 0.8848 (m) cc_final: 0.8564 (t)
REVERT: E 211 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8249 (mt-10)
REVERT: F 105 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8129 (mp0)
REVERT: F 112 LYS cc_start: 0.9085 (OUTLIER) cc_final: 0.8699 (tttm)
REVERT: F 131 GLU cc_start: 0.8646 (mp0) cc_final: 0.8296 (mp0)
REVERT: F 196 GLN cc_start: 0.8680 (mt0) cc_final: 0.8364 (mt0)
REVERT: F 219 MET cc_start: 0.9132 (mmm) cc_final: 0.8833 (mmp)
REVERT: G 74 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.8412 (ttm170)
REVERT: G 112 LYS cc_start: 0.8815 (OUTLIER) cc_final: 0.8352 (tptp)
REVERT: G 211 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8128 (mt-10)
REVERT: G 218 GLU cc_start: 0.8721 (OUTLIER) cc_final: 0.8473 (tt0)
REVERT: G 228 GLN cc_start: 0.6016 (OUTLIER) cc_final: 0.5733 (mt0)
REVERT: H 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7913 (mp0)
REVERT: H 131 GLU cc_start: 0.8590 (mp0) cc_final: 0.8165 (mm-30)
REVERT: H 167 ASN cc_start: 0.8498 (m110) cc_final: 0.8079 (m110)
REVERT: H 175 SER cc_start: 0.8837 (m) cc_final: 0.8559 (t)
REVERT: H 211 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8283 (mt-10)
REVERT: I 74 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.8321 (ttm170)
REVERT: I 112 LYS cc_start: 0.8793 (OUTLIER) cc_final: 0.8351 (tptp)
REVERT: I 211 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8096 (mt-10)
REVERT: I 228 GLN cc_start: 0.6018 (OUTLIER) cc_final: 0.5747 (mt0)
REVERT: J 144 LYS cc_start: 0.8840 (mtmm) cc_final: 0.8445 (mtmm)
REVERT: J 192 GLU cc_start: 0.8857 (OUTLIER) cc_final: 0.8393 (mm-30)
REVERT: K 105 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.8141 (mp0)
REVERT: K 112 LYS cc_start: 0.9100 (OUTLIER) cc_final: 0.8718 (tttm)
REVERT: K 131 GLU cc_start: 0.8642 (mp0) cc_final: 0.8293 (mp0)
REVERT: K 196 GLN cc_start: 0.8675 (mt0) cc_final: 0.8354 (mt0)
REVERT: K 219 MET cc_start: 0.9203 (mmm) cc_final: 0.8975 (mmp)
REVERT: L 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7914 (mp0)
REVERT: L 131 GLU cc_start: 0.8591 (mp0) cc_final: 0.8164 (mm-30)
REVERT: L 167 ASN cc_start: 0.8503 (m110) cc_final: 0.8083 (m110)
REVERT: L 175 SER cc_start: 0.8845 (m) cc_final: 0.8589 (t)
REVERT: L 211 GLU cc_start: 0.8529 (mt-10) cc_final: 0.8229 (mt-10)
REVERT: L 219 MET cc_start: 0.9119 (mmm) cc_final: 0.8909 (mmp)
REVERT: M 105 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8129 (mp0)
REVERT: M 112 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8703 (tttm)
REVERT: M 131 GLU cc_start: 0.8759 (mp0) cc_final: 0.8454 (mp0)
REVERT: M 196 GLN cc_start: 0.8683 (mt0) cc_final: 0.8368 (mt0)
REVERT: M 219 MET cc_start: 0.9204 (mmm) cc_final: 0.8974 (mmp)
REVERT: N 105 GLU cc_start: 0.8413 (OUTLIER) cc_final: 0.7921 (mp0)
REVERT: N 131 GLU cc_start: 0.8586 (mp0) cc_final: 0.8164 (mm-30)
REVERT: N 167 ASN cc_start: 0.8510 (m110) cc_final: 0.8103 (m110)
REVERT: N 175 SER cc_start: 0.8846 (m) cc_final: 0.8563 (t)
REVERT: N 211 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8271 (mt-10)
REVERT: O 105 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.8140 (mp0)
REVERT: O 112 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8707 (tttm)
REVERT: O 131 GLU cc_start: 0.8643 (mp0) cc_final: 0.8300 (mp0)
REVERT: O 196 GLN cc_start: 0.8684 (mt0) cc_final: 0.8368 (mt0)
REVERT: O 219 MET cc_start: 0.9202 (mmm) cc_final: 0.8974 (mmp)
REVERT: P 74 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8406 (ttm170)
REVERT: P 112 LYS cc_start: 0.8817 (OUTLIER) cc_final: 0.8354 (tptp)
REVERT: P 211 GLU cc_start: 0.8445 (mt-10) cc_final: 0.8094 (mt-10)
REVERT: P 218 GLU cc_start: 0.8720 (OUTLIER) cc_final: 0.8471 (tt0)
REVERT: P 228 GLN cc_start: 0.6022 (OUTLIER) cc_final: 0.5743 (mt0)
REVERT: Q 105 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.8147 (mp0)
REVERT: Q 112 LYS cc_start: 0.9096 (OUTLIER) cc_final: 0.8720 (tttm)
REVERT: Q 131 GLU cc_start: 0.8653 (mp0) cc_final: 0.8313 (mp0)
REVERT: Q 196 GLN cc_start: 0.8685 (mt0) cc_final: 0.8372 (mt0)
REVERT: Q 219 MET cc_start: 0.9204 (mmm) cc_final: 0.8977 (mmp)
REVERT: R 105 GLU cc_start: 0.8391 (OUTLIER) cc_final: 0.7951 (mp0)
REVERT: R 131 GLU cc_start: 0.8586 (mp0) cc_final: 0.8163 (mm-30)
REVERT: R 167 ASN cc_start: 0.8493 (m110) cc_final: 0.8082 (m110)
REVERT: R 175 SER cc_start: 0.8843 (m) cc_final: 0.8579 (t)
REVERT: R 211 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8180 (mt-10)
REVERT: R 219 MET cc_start: 0.9125 (mmm) cc_final: 0.8916 (mmp)
REVERT: S 144 LYS cc_start: 0.8856 (mtmm) cc_final: 0.8453 (mtmm)
REVERT: S 192 GLU cc_start: 0.8859 (OUTLIER) cc_final: 0.8407 (mm-30)
REVERT: T 144 LYS cc_start: 0.8863 (mtmm) cc_final: 0.8459 (mtmm)
REVERT: T 192 GLU cc_start: 0.8874 (OUTLIER) cc_final: 0.8431 (mm-30)
REVERT: U 105 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.8130 (mp0)
REVERT: U 112 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8710 (tttm)
REVERT: U 131 GLU cc_start: 0.8639 (mp0) cc_final: 0.8294 (mp0)
REVERT: U 196 GLN cc_start: 0.8679 (mt0) cc_final: 0.8359 (mt0)
REVERT: U 219 MET cc_start: 0.9198 (mmm) cc_final: 0.8969 (mmp)
REVERT: V 105 GLU cc_start: 0.8405 (OUTLIER) cc_final: 0.7962 (mp0)
REVERT: V 131 GLU cc_start: 0.8583 (mp0) cc_final: 0.8160 (mm-30)
REVERT: V 167 ASN cc_start: 0.8503 (m110) cc_final: 0.8093 (m110)
REVERT: V 175 SER cc_start: 0.8845 (m) cc_final: 0.8560 (t)
REVERT: V 211 GLU cc_start: 0.8562 (mt-10) cc_final: 0.8260 (mt-10)
REVERT: W 74 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.8399 (ttm170)
REVERT: W 112 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8355 (tptp)
REVERT: W 211 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8118 (mt-10)
REVERT: W 218 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8467 (tt0)
REVERT: W 228 GLN cc_start: 0.6001 (OUTLIER) cc_final: 0.5728 (mt0)
REVERT: X 74 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8405 (ttm170)
REVERT: X 112 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8370 (tptp)
REVERT: X 211 GLU cc_start: 0.8479 (mt-10) cc_final: 0.8138 (mt-10)
REVERT: X 218 GLU cc_start: 0.8710 (OUTLIER) cc_final: 0.8463 (tt0)
REVERT: X 228 GLN cc_start: 0.6011 (OUTLIER) cc_final: 0.5736 (mt0)
REVERT: Y 144 LYS cc_start: 0.8834 (mtmm) cc_final: 0.8437 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8377 (mm-30)
REVERT: 3 105 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.8140 (mp0)
REVERT: 3 112 LYS cc_start: 0.9100 (OUTLIER) cc_final: 0.8721 (tttm)
REVERT: 3 131 GLU cc_start: 0.8752 (mp0) cc_final: 0.8447 (mp0)
REVERT: 3 196 GLN cc_start: 0.8692 (mt0) cc_final: 0.8374 (mt0)
REVERT: 3 219 MET cc_start: 0.9214 (mmm) cc_final: 0.8988 (mmp)
REVERT: 4 74 ARG cc_start: 0.8610 (OUTLIER) cc_final: 0.8329 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8808 (OUTLIER) cc_final: 0.8369 (tptp)
REVERT: 4 211 GLU cc_start: 0.8406 (mt-10) cc_final: 0.8084 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6029 (OUTLIER) cc_final: 0.5758 (mt0)
REVERT: 5 144 LYS cc_start: 0.8843 (mtmm) cc_final: 0.8446 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8375 (mm-30)
REVERT: 6 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7903 (mp0)
REVERT: 6 131 GLU cc_start: 0.8582 (mp0) cc_final: 0.8156 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8494 (m110) cc_final: 0.8083 (m110)
REVERT: 6 175 SER cc_start: 0.8843 (m) cc_final: 0.8559 (t)
REVERT: 6 211 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8241 (mt-10)
REVERT: 7 105 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.8131 (mp0)
REVERT: 7 112 LYS cc_start: 0.9096 (OUTLIER) cc_final: 0.8717 (tttm)
REVERT: 7 131 GLU cc_start: 0.8748 (mp0) cc_final: 0.8445 (mp0)
REVERT: 7 196 GLN cc_start: 0.8702 (mt0) cc_final: 0.8388 (mt0)
REVERT: 7 219 MET cc_start: 0.9132 (mmm) cc_final: 0.8834 (mmp)
REVERT: 8 105 GLU cc_start: 0.8420 (OUTLIER) cc_final: 0.7937 (mp0)
REVERT: 8 131 GLU cc_start: 0.8576 (mp0) cc_final: 0.8153 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8495 (m110) cc_final: 0.8083 (m110)
REVERT: 8 175 SER cc_start: 0.8856 (m) cc_final: 0.8593 (t)
REVERT: 8 211 GLU cc_start: 0.8510 (mt-10) cc_final: 0.8208 (mt-10)
REVERT: 8 219 MET cc_start: 0.9118 (mmm) cc_final: 0.8914 (mmp)
REVERT: 9 105 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8127 (mp0)
REVERT: 9 112 LYS cc_start: 0.9092 (OUTLIER) cc_final: 0.8711 (tttm)
REVERT: 9 131 GLU cc_start: 0.8755 (mp0) cc_final: 0.8477 (mp0)
REVERT: 9 196 GLN cc_start: 0.8682 (mt0) cc_final: 0.8364 (mt0)
REVERT: 9 219 MET cc_start: 0.9211 (mmm) cc_final: 0.8982 (mmp)
REVERT: a 144 LYS cc_start: 0.8855 (mtmm) cc_final: 0.8456 (mtmm)
REVERT: a 192 GLU cc_start: 0.8860 (OUTLIER) cc_final: 0.8453 (mm-30)
REVERT: b 74 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8323 (ttm170)
REVERT: b 112 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8360 (tptp)
REVERT: b 211 GLU cc_start: 0.8407 (mt-10) cc_final: 0.8085 (mt-10)
REVERT: b 228 GLN cc_start: 0.6010 (OUTLIER) cc_final: 0.5736 (mt0)
REVERT: c 105 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.7956 (mp0)
REVERT: c 131 GLU cc_start: 0.8581 (mp0) cc_final: 0.8153 (mm-30)
REVERT: c 167 ASN cc_start: 0.8485 (m110) cc_final: 0.8071 (m110)
REVERT: c 175 SER cc_start: 0.8859 (m) cc_final: 0.8572 (t)
REVERT: c 211 GLU cc_start: 0.8541 (mt-10) cc_final: 0.8243 (mt-10)
REVERT: h 74 ARG cc_start: 0.8593 (OUTLIER) cc_final: 0.8299 (ttm170)
REVERT: h 112 LYS cc_start: 0.8802 (OUTLIER) cc_final: 0.8353 (tptp)
REVERT: h 211 GLU cc_start: 0.8406 (mt-10) cc_final: 0.8081 (mt-10)
REVERT: h 228 GLN cc_start: 0.6013 (OUTLIER) cc_final: 0.5743 (mt0)
REVERT: i 144 LYS cc_start: 0.8863 (mtmm) cc_final: 0.8460 (mtmm)
REVERT: i 192 GLU cc_start: 0.8870 (OUTLIER) cc_final: 0.8414 (mm-30)
REVERT: j 144 LYS cc_start: 0.8849 (mtmm) cc_final: 0.8451 (mtmm)
REVERT: j 192 GLU cc_start: 0.8853 (OUTLIER) cc_final: 0.8403 (mm-30)
REVERT: k 74 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.8326 (ttm170)
REVERT: k 112 LYS cc_start: 0.8798 (OUTLIER) cc_final: 0.8363 (tptp)
REVERT: k 211 GLU cc_start: 0.8406 (mt-10) cc_final: 0.8087 (mt-10)
REVERT: k 228 GLN cc_start: 0.6024 (OUTLIER) cc_final: 0.5746 (mt0)
REVERT: l 74 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.8304 (ttm170)
REVERT: l 112 LYS cc_start: 0.8810 (OUTLIER) cc_final: 0.8372 (tptp)
REVERT: l 211 GLU cc_start: 0.8387 (mt-10) cc_final: 0.8053 (mt-10)
REVERT: l 228 GLN cc_start: 0.6019 (OUTLIER) cc_final: 0.5737 (mt0)
REVERT: m 144 LYS cc_start: 0.8853 (mtmm) cc_final: 0.8452 (mtmm)
REVERT: m 192 GLU cc_start: 0.8853 (OUTLIER) cc_final: 0.8403 (mm-30)
REVERT: o 105 GLU cc_start: 0.8412 (OUTLIER) cc_final: 0.7972 (mp0)
REVERT: o 131 GLU cc_start: 0.8578 (mp0) cc_final: 0.8149 (mm-30)
REVERT: o 167 ASN cc_start: 0.8485 (m110) cc_final: 0.8066 (m110)
REVERT: o 175 SER cc_start: 0.8845 (m) cc_final: 0.8571 (t)
REVERT: o 211 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8190 (mt-10)
REVERT: o 219 MET cc_start: 0.9109 (mmm) cc_final: 0.8904 (mmp)
REVERT: p 105 GLU cc_start: 0.8378 (OUTLIER) cc_final: 0.8137 (mp0)
REVERT: p 112 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8718 (tttm)
REVERT: p 131 GLU cc_start: 0.8747 (mp0) cc_final: 0.8444 (mp0)
REVERT: p 196 GLN cc_start: 0.8689 (mt0) cc_final: 0.8375 (mt0)
REVERT: p 219 MET cc_start: 0.9140 (mmm) cc_final: 0.8847 (mmp)
REVERT: q 105 GLU cc_start: 0.8413 (OUTLIER) cc_final: 0.7967 (mp0)
REVERT: q 131 GLU cc_start: 0.8591 (mp0) cc_final: 0.8164 (mm-30)
REVERT: q 167 ASN cc_start: 0.8503 (m110) cc_final: 0.8089 (m110)
REVERT: q 175 SER cc_start: 0.8848 (m) cc_final: 0.8561 (t)
REVERT: q 211 GLU cc_start: 0.8564 (mt-10) cc_final: 0.8264 (mt-10)
REVERT: r 105 GLU cc_start: 0.8356 (OUTLIER) cc_final: 0.8116 (mp0)
REVERT: r 112 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8710 (tttm)
REVERT: r 131 GLU cc_start: 0.8757 (mp0) cc_final: 0.8453 (mp0)
REVERT: r 196 GLN cc_start: 0.8691 (mt0) cc_final: 0.8375 (mt0)
REVERT: r 219 MET cc_start: 0.9143 (mmm) cc_final: 0.8848 (mmp)
REVERT: u 74 ARG cc_start: 0.8609 (OUTLIER) cc_final: 0.8318 (ttm170)
REVERT: u 112 LYS cc_start: 0.8794 (OUTLIER) cc_final: 0.8350 (tptp)
REVERT: u 211 GLU cc_start: 0.8415 (mt-10) cc_final: 0.8093 (mt-10)
REVERT: u 228 GLN cc_start: 0.6013 (OUTLIER) cc_final: 0.5743 (mt0)
REVERT: v 144 LYS cc_start: 0.8857 (mtmm) cc_final: 0.8457 (mtmm)
REVERT: v 192 GLU cc_start: 0.8850 (OUTLIER) cc_final: 0.8402 (mm-30)
REVERT: w 105 GLU cc_start: 0.8410 (OUTLIER) cc_final: 0.7971 (mp0)
REVERT: w 131 GLU cc_start: 0.8581 (mp0) cc_final: 0.8155 (mm-30)
REVERT: w 167 ASN cc_start: 0.8501 (m110) cc_final: 0.8077 (m110)
REVERT: w 175 SER cc_start: 0.8840 (m) cc_final: 0.8577 (t)
REVERT: w 211 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8215 (mt-10)
REVERT: w 219 MET cc_start: 0.9132 (mmm) cc_final: 0.8925 (mmp)
REVERT: x 105 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.8135 (mp0)
REVERT: x 112 LYS cc_start: 0.9101 (OUTLIER) cc_final: 0.8725 (tttm)
REVERT: x 131 GLU cc_start: 0.8752 (mp0) cc_final: 0.8447 (mp0)
REVERT: x 196 GLN cc_start: 0.8697 (mt0) cc_final: 0.8385 (mt0)
REVERT: x 219 MET cc_start: 0.9144 (mmm) cc_final: 0.8849 (mmp)
outliers start: 280
outliers final: 115
residues processed: 1921
average time/residue: 1.8225
time to fit residues: 4371.6614
Evaluate side-chains
1963 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 204
poor density : 1759
time to evaluate : 5.845
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain B residue 74 ARG
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 178 LEU
Chi-restraints excluded: chain B residue 218 GLU
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 77 THR
Chi-restraints excluded: chain C residue 159 THR
Chi-restraints excluded: chain C residue 192 GLU
Chi-restraints excluded: chain D residue 77 THR
Chi-restraints excluded: chain D residue 159 THR
Chi-restraints excluded: chain D residue 192 GLU
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 112 LYS
Chi-restraints excluded: chain F residue 92 VAL
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 112 LYS
Chi-restraints excluded: chain F residue 171 SER
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 190 THR
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 74 ARG
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 178 LEU
Chi-restraints excluded: chain G residue 218 GLU
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 112 LYS
Chi-restraints excluded: chain I residue 74 ARG
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 178 LEU
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 77 THR
Chi-restraints excluded: chain J residue 159 THR
Chi-restraints excluded: chain J residue 192 GLU
Chi-restraints excluded: chain K residue 92 VAL
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 112 LYS
Chi-restraints excluded: chain K residue 171 SER
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 190 THR
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 112 LYS
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 112 LYS
Chi-restraints excluded: chain M residue 171 SER
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 190 THR
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 112 LYS
Chi-restraints excluded: chain O residue 92 VAL
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 112 LYS
Chi-restraints excluded: chain O residue 171 SER
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 190 THR
Chi-restraints excluded: chain P residue 74 ARG
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 178 LEU
Chi-restraints excluded: chain P residue 218 GLU
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 92 VAL
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 112 LYS
Chi-restraints excluded: chain Q residue 171 SER
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 190 THR
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 112 LYS
Chi-restraints excluded: chain S residue 77 THR
Chi-restraints excluded: chain S residue 159 THR
Chi-restraints excluded: chain S residue 192 GLU
Chi-restraints excluded: chain T residue 77 THR
Chi-restraints excluded: chain T residue 159 THR
Chi-restraints excluded: chain T residue 192 GLU
Chi-restraints excluded: chain U residue 92 VAL
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 112 LYS
Chi-restraints excluded: chain U residue 171 SER
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 190 THR
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 112 LYS
Chi-restraints excluded: chain W residue 74 ARG
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 178 LEU
Chi-restraints excluded: chain W residue 218 GLU
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 74 ARG
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 178 LEU
Chi-restraints excluded: chain X residue 218 GLU
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 77 THR
Chi-restraints excluded: chain Y residue 159 THR
Chi-restraints excluded: chain Y residue 192 GLU
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain 0 residue 92 VAL
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 2 residue 92 VAL
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 112 LYS
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 190 THR
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 74 ARG
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 178 LEU
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 77 THR
Chi-restraints excluded: chain 5 residue 159 THR
Chi-restraints excluded: chain 5 residue 192 GLU
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 112 LYS
Chi-restraints excluded: chain 7 residue 92 VAL
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 112 LYS
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 190 THR
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 112 LYS
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 112 LYS
Chi-restraints excluded: chain 9 residue 171 SER
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 190 THR
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain a residue 77 THR
Chi-restraints excluded: chain a residue 159 THR
Chi-restraints excluded: chain a residue 192 GLU
Chi-restraints excluded: chain b residue 74 ARG
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 178 LEU
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 112 LYS
Chi-restraints excluded: chain d residue 92 VAL
Chi-restraints excluded: chain e residue 92 VAL
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain g residue 92 VAL
Chi-restraints excluded: chain h residue 74 ARG
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 178 LEU
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 77 THR
Chi-restraints excluded: chain i residue 159 THR
Chi-restraints excluded: chain i residue 192 GLU
Chi-restraints excluded: chain j residue 77 THR
Chi-restraints excluded: chain j residue 159 THR
Chi-restraints excluded: chain j residue 192 GLU
Chi-restraints excluded: chain k residue 74 ARG
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 178 LEU
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 74 ARG
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 178 LEU
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 77 THR
Chi-restraints excluded: chain m residue 159 THR
Chi-restraints excluded: chain m residue 192 GLU
Chi-restraints excluded: chain n residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 112 LYS
Chi-restraints excluded: chain p residue 92 VAL
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 112 LYS
Chi-restraints excluded: chain p residue 171 SER
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 190 THR
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 112 LYS
Chi-restraints excluded: chain r residue 92 VAL
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 112 LYS
Chi-restraints excluded: chain r residue 171 SER
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 190 THR
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain t residue 92 VAL
Chi-restraints excluded: chain u residue 74 ARG
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 178 LEU
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 77 THR
Chi-restraints excluded: chain v residue 159 THR
Chi-restraints excluded: chain v residue 192 GLU
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 112 LYS
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 112 LYS
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 190 THR
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 555 optimal weight: 8.9990
chunk 409 optimal weight: 5.9990
chunk 887 optimal weight: 3.9990
chunk 230 optimal weight: 8.9990
chunk 257 optimal weight: 6.9990
chunk 490 optimal weight: 2.9990
chunk 214 optimal weight: 3.9990
chunk 76 optimal weight: 6.9990
chunk 828 optimal weight: 0.6980
chunk 166 optimal weight: 5.9990
chunk 308 optimal weight: 0.1980
overall best weight: 2.3786
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
E 179 ASN
E 196 GLN
H 179 ASN
H 196 GLN
L 161 HIS
L 179 ASN
L 196 GLN
N 179 ASN
N 196 GLN
R 179 ASN
V 179 ASN
6 179 ASN
6 196 GLN
8 179 ASN
8 196 GLN
c 179 ASN
o 179 ASN
q 179 ASN
s 167 ASN
w 179 ASN
Total number of N/Q/H flips: 20
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3215 r_free = 0.3215 target = 0.113387 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 30)----------------|
| r_work = 0.2937 r_free = 0.2937 target = 0.093559 restraints weight = 76043.909|
|-----------------------------------------------------------------------------|
r_work (start): 0.2929 rms_B_bonded: 1.52
r_work: 0.2788 rms_B_bonded: 2.12 restraints_weight: 0.5000
r_work: 0.2638 rms_B_bonded: 3.50 restraints_weight: 0.2500
r_work (final): 0.2638
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8582
moved from start: 0.2681
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.004 0.031 70560 Z= 0.274
Angle : 0.468 4.959 95640 Z= 0.255
Chirality : 0.049 0.139 11220
Planarity : 0.004 0.040 12480
Dihedral : 5.078 87.537 10128
Min Nonbonded Distance : 2.572
Molprobity Statistics.
All-atom Clashscore : 4.87
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.46 %
Favored : 98.54 %
Rotamer:
Outliers : 4.20 %
Allowed : 11.69 %
Favored : 84.10 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 0.64 (0.09), residues: 9300
helix: 1.43 (0.08), residues: 4500
sheet: -1.91 (0.10), residues: 2280
loop : 1.33 (0.13), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.005 0.001 TRP B 125
HIS 0.005 0.001 HIS o 146
PHE 0.008 0.002 PHE 6 186
TYR 0.008 0.001 TYR 0 114
ARG 0.004 0.000 ARG p 94
*********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
2088 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 300
poor density : 1788
time to evaluate : 5.866
Fit side-chains
REVERT: B 74 ARG cc_start: 0.8597 (OUTLIER) cc_final: 0.8344 (ttm170)
REVERT: B 112 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8361 (tptp)
REVERT: B 193 ASP cc_start: 0.8044 (OUTLIER) cc_final: 0.7831 (t0)
REVERT: B 211 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8208 (mt-10)
REVERT: B 218 GLU cc_start: 0.8707 (OUTLIER) cc_final: 0.8465 (tt0)
REVERT: B 228 GLN cc_start: 0.6140 (OUTLIER) cc_final: 0.5734 (mt0)
REVERT: C 105 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8358 (mm-30)
REVERT: C 144 LYS cc_start: 0.8930 (mtmm) cc_final: 0.8521 (mtmm)
REVERT: C 192 GLU cc_start: 0.8863 (OUTLIER) cc_final: 0.8432 (mm-30)
REVERT: D 105 GLU cc_start: 0.8579 (mm-30) cc_final: 0.8344 (mm-30)
REVERT: D 144 LYS cc_start: 0.8932 (mtmm) cc_final: 0.8522 (mtmm)
REVERT: D 192 GLU cc_start: 0.8875 (OUTLIER) cc_final: 0.8434 (mm-30)
REVERT: E 105 GLU cc_start: 0.8385 (OUTLIER) cc_final: 0.7922 (mp0)
REVERT: E 131 GLU cc_start: 0.8568 (mp0) cc_final: 0.8169 (mm-30)
REVERT: E 167 ASN cc_start: 0.8488 (m110) cc_final: 0.8079 (m110)
REVERT: E 175 SER cc_start: 0.8858 (m) cc_final: 0.8578 (t)
REVERT: E 211 GLU cc_start: 0.8539 (mt-10) cc_final: 0.8239 (mt-10)
REVERT: F 105 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.8131 (mp0)
REVERT: F 112 LYS cc_start: 0.9096 (OUTLIER) cc_final: 0.8726 (tttm)
REVERT: F 131 GLU cc_start: 0.8546 (mp0) cc_final: 0.8176 (mp0)
REVERT: F 192 GLU cc_start: 0.8845 (OUTLIER) cc_final: 0.8223 (mp0)
REVERT: F 196 GLN cc_start: 0.8704 (mt0) cc_final: 0.8389 (mt0)
REVERT: F 219 MET cc_start: 0.9125 (mmm) cc_final: 0.8811 (mmp)
REVERT: G 74 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.8349 (ttm170)
REVERT: G 112 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8370 (tptp)
REVERT: G 195 ASP cc_start: 0.7437 (t70) cc_final: 0.7033 (t70)
REVERT: G 211 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8208 (mt-10)
REVERT: G 218 GLU cc_start: 0.8724 (OUTLIER) cc_final: 0.8476 (tt0)
REVERT: G 228 GLN cc_start: 0.6127 (OUTLIER) cc_final: 0.5715 (mt0)
REVERT: H 105 GLU cc_start: 0.8406 (OUTLIER) cc_final: 0.7950 (mp0)
REVERT: H 131 GLU cc_start: 0.8589 (mp0) cc_final: 0.8190 (mm-30)
REVERT: H 167 ASN cc_start: 0.8489 (m110) cc_final: 0.8070 (m110)
REVERT: H 175 SER cc_start: 0.8850 (m) cc_final: 0.8572 (t)
REVERT: H 211 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8288 (mt-10)
REVERT: I 74 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8363 (ttm170)
REVERT: I 112 LYS cc_start: 0.8819 (OUTLIER) cc_final: 0.8350 (tptp)
REVERT: I 193 ASP cc_start: 0.7938 (OUTLIER) cc_final: 0.7731 (t0)
REVERT: I 211 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8158 (mt-10)
REVERT: I 228 GLN cc_start: 0.6138 (OUTLIER) cc_final: 0.5728 (mt0)
REVERT: J 105 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8341 (mm-30)
REVERT: J 144 LYS cc_start: 0.8919 (mtmm) cc_final: 0.8512 (mtmm)
REVERT: J 192 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8484 (mm-30)
REVERT: K 105 GLU cc_start: 0.8384 (OUTLIER) cc_final: 0.8140 (mp0)
REVERT: K 112 LYS cc_start: 0.9109 (OUTLIER) cc_final: 0.8737 (tttm)
REVERT: K 131 GLU cc_start: 0.8548 (mp0) cc_final: 0.8184 (mp0)
REVERT: K 192 GLU cc_start: 0.8876 (OUTLIER) cc_final: 0.8255 (mp0)
REVERT: K 196 GLN cc_start: 0.8703 (mt0) cc_final: 0.8390 (mt0)
REVERT: K 218 GLU cc_start: 0.8738 (OUTLIER) cc_final: 0.8459 (tt0)
REVERT: K 219 MET cc_start: 0.9180 (mmm) cc_final: 0.8947 (mmp)
REVERT: L 105 GLU cc_start: 0.8404 (OUTLIER) cc_final: 0.7949 (mp0)
REVERT: L 131 GLU cc_start: 0.8594 (mp0) cc_final: 0.8191 (mm-30)
REVERT: L 167 ASN cc_start: 0.8513 (m110) cc_final: 0.8092 (m110)
REVERT: L 175 SER cc_start: 0.8864 (m) cc_final: 0.8591 (t)
REVERT: L 211 GLU cc_start: 0.8588 (mt-10) cc_final: 0.8269 (mt-10)
REVERT: L 219 MET cc_start: 0.9132 (mmm) cc_final: 0.8911 (mmp)
REVERT: M 105 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8123 (mp0)
REVERT: M 112 LYS cc_start: 0.9094 (OUTLIER) cc_final: 0.8715 (tttm)
REVERT: M 131 GLU cc_start: 0.8787 (mp0) cc_final: 0.8471 (mp0)
REVERT: M 192 GLU cc_start: 0.8863 (OUTLIER) cc_final: 0.8246 (mp0)
REVERT: M 196 GLN cc_start: 0.8704 (mt0) cc_final: 0.8392 (mt0)
REVERT: M 218 GLU cc_start: 0.8753 (OUTLIER) cc_final: 0.8477 (tt0)
REVERT: M 219 MET cc_start: 0.9181 (mmm) cc_final: 0.8948 (mmp)
REVERT: N 105 GLU cc_start: 0.8413 (OUTLIER) cc_final: 0.7950 (mp0)
REVERT: N 131 GLU cc_start: 0.8587 (mp0) cc_final: 0.8189 (mm-30)
REVERT: N 167 ASN cc_start: 0.8505 (m110) cc_final: 0.8097 (m110)
REVERT: N 175 SER cc_start: 0.8862 (m) cc_final: 0.8591 (t)
REVERT: N 211 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8269 (mt-10)
REVERT: O 105 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.8146 (mp0)
REVERT: O 112 LYS cc_start: 0.9094 (OUTLIER) cc_final: 0.8718 (tttm)
REVERT: O 131 GLU cc_start: 0.8544 (mp0) cc_final: 0.8182 (mp0)
REVERT: O 192 GLU cc_start: 0.8872 (OUTLIER) cc_final: 0.8251 (mp0)
REVERT: O 196 GLN cc_start: 0.8707 (mt0) cc_final: 0.8393 (mt0)
REVERT: O 218 GLU cc_start: 0.8735 (OUTLIER) cc_final: 0.8462 (tt0)
REVERT: O 219 MET cc_start: 0.9185 (mmm) cc_final: 0.8953 (mmp)
REVERT: P 74 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8344 (ttm170)
REVERT: P 112 LYS cc_start: 0.8829 (OUTLIER) cc_final: 0.8362 (tptp)
REVERT: P 193 ASP cc_start: 0.8019 (OUTLIER) cc_final: 0.7818 (t0)
REVERT: P 195 ASP cc_start: 0.7436 (t70) cc_final: 0.7033 (t70)
REVERT: P 211 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8179 (mt-10)
REVERT: P 218 GLU cc_start: 0.8716 (OUTLIER) cc_final: 0.8473 (tt0)
REVERT: P 228 GLN cc_start: 0.6143 (OUTLIER) cc_final: 0.5736 (mt0)
REVERT: Q 105 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.8151 (mp0)
REVERT: Q 112 LYS cc_start: 0.9092 (OUTLIER) cc_final: 0.8720 (tttm)
REVERT: Q 131 GLU cc_start: 0.8554 (mp0) cc_final: 0.8195 (mp0)
REVERT: Q 192 GLU cc_start: 0.8855 (OUTLIER) cc_final: 0.8229 (mp0)
REVERT: Q 196 GLN cc_start: 0.8701 (mt0) cc_final: 0.8389 (mt0)
REVERT: Q 218 GLU cc_start: 0.8738 (OUTLIER) cc_final: 0.8466 (tt0)
REVERT: Q 219 MET cc_start: 0.9177 (mmm) cc_final: 0.8946 (mmp)
REVERT: R 105 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.7927 (mp0)
REVERT: R 131 GLU cc_start: 0.8579 (mp0) cc_final: 0.8181 (mm-30)
REVERT: R 167 ASN cc_start: 0.8485 (m110) cc_final: 0.8074 (m110)
REVERT: R 175 SER cc_start: 0.8858 (m) cc_final: 0.8583 (t)
REVERT: R 211 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8165 (mt-10)
REVERT: R 219 MET cc_start: 0.9137 (mmm) cc_final: 0.8915 (mmp)
REVERT: S 105 GLU cc_start: 0.8585 (mm-30) cc_final: 0.8352 (mm-30)
REVERT: S 144 LYS cc_start: 0.8931 (mtmm) cc_final: 0.8519 (mtmm)
REVERT: S 192 GLU cc_start: 0.8876 (OUTLIER) cc_final: 0.8430 (mm-30)
REVERT: T 105 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8330 (mm-30)
REVERT: T 144 LYS cc_start: 0.8939 (mtmm) cc_final: 0.8532 (mtmm)
REVERT: T 192 GLU cc_start: 0.8886 (OUTLIER) cc_final: 0.8451 (mm-30)
REVERT: U 105 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.8131 (mp0)
REVERT: U 112 LYS cc_start: 0.9103 (OUTLIER) cc_final: 0.8735 (tttm)
REVERT: U 131 GLU cc_start: 0.8545 (mp0) cc_final: 0.8184 (mp0)
REVERT: U 192 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8239 (mp0)
REVERT: U 196 GLN cc_start: 0.8707 (mt0) cc_final: 0.8391 (mt0)
REVERT: U 218 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.8476 (tt0)
REVERT: U 219 MET cc_start: 0.9180 (mmm) cc_final: 0.8946 (mmp)
REVERT: V 105 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7942 (mp0)
REVERT: V 131 GLU cc_start: 0.8582 (mp0) cc_final: 0.8183 (mm-30)
REVERT: V 167 ASN cc_start: 0.8496 (m110) cc_final: 0.8083 (m110)
REVERT: V 175 SER cc_start: 0.8856 (m) cc_final: 0.8582 (t)
REVERT: V 211 GLU cc_start: 0.8547 (mt-10) cc_final: 0.8252 (mt-10)
REVERT: W 74 ARG cc_start: 0.8598 (OUTLIER) cc_final: 0.8341 (ttm170)
REVERT: W 112 LYS cc_start: 0.8819 (OUTLIER) cc_final: 0.8353 (tptp)
REVERT: W 193 ASP cc_start: 0.8029 (OUTLIER) cc_final: 0.7828 (t0)
REVERT: W 195 ASP cc_start: 0.7467 (t70) cc_final: 0.7069 (t70)
REVERT: W 211 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8204 (mt-10)
REVERT: W 218 GLU cc_start: 0.8716 (OUTLIER) cc_final: 0.8469 (tt0)
REVERT: W 228 GLN cc_start: 0.6129 (OUTLIER) cc_final: 0.5723 (mt0)
REVERT: X 74 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8354 (ttm170)
REVERT: X 112 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8375 (tptp)
REVERT: X 193 ASP cc_start: 0.8041 (OUTLIER) cc_final: 0.7824 (t0)
REVERT: X 195 ASP cc_start: 0.7482 (t70) cc_final: 0.7085 (t70)
REVERT: X 211 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8220 (mt-10)
REVERT: X 218 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8469 (tt0)
REVERT: X 228 GLN cc_start: 0.6133 (OUTLIER) cc_final: 0.5730 (mt0)
REVERT: Y 105 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8341 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8917 (mtmm) cc_final: 0.8509 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8847 (OUTLIER) cc_final: 0.8464 (mm-30)
REVERT: 0 94 ARG cc_start: 0.9009 (ttm110) cc_final: 0.8767 (ttm110)
REVERT: 2 94 ARG cc_start: 0.9012 (ttm110) cc_final: 0.8773 (ttm110)
REVERT: 3 105 GLU cc_start: 0.8384 (OUTLIER) cc_final: 0.8144 (mp0)
REVERT: 3 112 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8725 (tttm)
REVERT: 3 131 GLU cc_start: 0.8778 (mp0) cc_final: 0.8448 (mp0)
REVERT: 3 192 GLU cc_start: 0.8870 (OUTLIER) cc_final: 0.8259 (mp0)
REVERT: 3 196 GLN cc_start: 0.8714 (mt0) cc_final: 0.8404 (mt0)
REVERT: 3 218 GLU cc_start: 0.8742 (OUTLIER) cc_final: 0.8465 (tt0)
REVERT: 3 219 MET cc_start: 0.9193 (mmm) cc_final: 0.8964 (mmp)
REVERT: 4 74 ARG cc_start: 0.8601 (OUTLIER) cc_final: 0.8368 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8827 (OUTLIER) cc_final: 0.8363 (tptp)
REVERT: 4 193 ASP cc_start: 0.8062 (OUTLIER) cc_final: 0.7841 (t0)
REVERT: 4 211 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8148 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6141 (OUTLIER) cc_final: 0.5731 (mt0)
REVERT: 5 105 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8341 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8927 (mtmm) cc_final: 0.8520 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8847 (OUTLIER) cc_final: 0.8465 (mm-30)
REVERT: 6 105 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.7940 (mp0)
REVERT: 6 131 GLU cc_start: 0.8578 (mp0) cc_final: 0.8182 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8493 (m110) cc_final: 0.8085 (m110)
REVERT: 6 175 SER cc_start: 0.8856 (m) cc_final: 0.8579 (t)
REVERT: 6 211 GLU cc_start: 0.8537 (mt-10) cc_final: 0.8238 (mt-10)
REVERT: 7 105 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.8132 (mp0)
REVERT: 7 112 LYS cc_start: 0.9095 (OUTLIER) cc_final: 0.8724 (tttm)
REVERT: 7 131 GLU cc_start: 0.8777 (mp0) cc_final: 0.8453 (mp0)
REVERT: 7 192 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.8243 (mp0)
REVERT: 7 196 GLN cc_start: 0.8724 (mt0) cc_final: 0.8413 (mt0)
REVERT: 7 219 MET cc_start: 0.9125 (mmm) cc_final: 0.8808 (mmp)
REVERT: 8 105 GLU cc_start: 0.8423 (OUTLIER) cc_final: 0.7969 (mp0)
REVERT: 8 131 GLU cc_start: 0.8583 (mp0) cc_final: 0.8184 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8488 (m110) cc_final: 0.8078 (m110)
REVERT: 8 175 SER cc_start: 0.8874 (m) cc_final: 0.8601 (t)
REVERT: 8 211 GLU cc_start: 0.8564 (mt-10) cc_final: 0.8243 (mt-10)
REVERT: 8 219 MET cc_start: 0.9134 (mmm) cc_final: 0.8915 (mmp)
REVERT: 9 105 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.8121 (mp0)
REVERT: 9 112 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8743 (tttm)
REVERT: 9 131 GLU cc_start: 0.8773 (mp0) cc_final: 0.8450 (mp0)
REVERT: 9 192 GLU cc_start: 0.8877 (OUTLIER) cc_final: 0.8257 (mp0)
REVERT: 9 196 GLN cc_start: 0.8709 (mt0) cc_final: 0.8401 (mt0)
REVERT: 9 218 GLU cc_start: 0.8751 (OUTLIER) cc_final: 0.8477 (tt0)
REVERT: 9 219 MET cc_start: 0.9194 (mmm) cc_final: 0.8962 (mmp)
REVERT: a 105 GLU cc_start: 0.8573 (mm-30) cc_final: 0.8342 (mm-30)
REVERT: a 144 LYS cc_start: 0.8932 (mtmm) cc_final: 0.8525 (mtmm)
REVERT: a 192 GLU cc_start: 0.8866 (OUTLIER) cc_final: 0.8436 (mm-30)
REVERT: b 74 ARG cc_start: 0.8601 (OUTLIER) cc_final: 0.8360 (ttm170)
REVERT: b 112 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8372 (tptp)
REVERT: b 193 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7825 (t0)
REVERT: b 211 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8157 (mt-10)
REVERT: b 228 GLN cc_start: 0.6120 (OUTLIER) cc_final: 0.5714 (mt0)
REVERT: c 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7932 (mp0)
REVERT: c 131 GLU cc_start: 0.8578 (mp0) cc_final: 0.8178 (mm-30)
REVERT: c 167 ASN cc_start: 0.8485 (m110) cc_final: 0.8073 (m110)
REVERT: c 175 SER cc_start: 0.8870 (m) cc_final: 0.8591 (t)
REVERT: c 211 GLU cc_start: 0.8529 (mt-10) cc_final: 0.8240 (mt-10)
REVERT: d 94 ARG cc_start: 0.9023 (ttm110) cc_final: 0.8784 (ttm110)
REVERT: e 94 ARG cc_start: 0.9021 (ttm110) cc_final: 0.8779 (ttm110)
REVERT: g 94 ARG cc_start: 0.9019 (ttm110) cc_final: 0.8781 (ttm110)
REVERT: h 74 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.8350 (ttm170)
REVERT: h 112 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8360 (tptp)
REVERT: h 193 ASP cc_start: 0.8029 (OUTLIER) cc_final: 0.7822 (t0)
REVERT: h 211 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8149 (mt-10)
REVERT: h 228 GLN cc_start: 0.6129 (OUTLIER) cc_final: 0.5728 (mt0)
REVERT: i 105 GLU cc_start: 0.8572 (mm-30) cc_final: 0.8338 (mm-30)
REVERT: i 144 LYS cc_start: 0.8938 (mtmm) cc_final: 0.8529 (mtmm)
REVERT: i 192 GLU cc_start: 0.8884 (OUTLIER) cc_final: 0.8448 (mm-30)
REVERT: j 105 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8338 (mm-30)
REVERT: j 144 LYS cc_start: 0.8940 (mtmm) cc_final: 0.8537 (mtmm)
REVERT: j 192 GLU cc_start: 0.8857 (OUTLIER) cc_final: 0.8412 (mm-30)
REVERT: k 74 ARG cc_start: 0.8595 (OUTLIER) cc_final: 0.8358 (ttm170)
REVERT: k 112 LYS cc_start: 0.8829 (OUTLIER) cc_final: 0.8371 (tptp)
REVERT: k 193 ASP cc_start: 0.8057 (OUTLIER) cc_final: 0.7834 (t0)
REVERT: k 195 ASP cc_start: 0.7460 (t70) cc_final: 0.7061 (t70)
REVERT: k 211 GLU cc_start: 0.8485 (mt-10) cc_final: 0.8169 (mt-10)
REVERT: k 228 GLN cc_start: 0.6137 (OUTLIER) cc_final: 0.5730 (mt0)
REVERT: l 74 ARG cc_start: 0.8587 (OUTLIER) cc_final: 0.8352 (ttm170)
REVERT: l 112 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8365 (tptp)
REVERT: l 211 GLU cc_start: 0.8459 (mt-10) cc_final: 0.8123 (mt-10)
REVERT: l 228 GLN cc_start: 0.6144 (OUTLIER) cc_final: 0.5739 (mt0)
REVERT: m 105 GLU cc_start: 0.8578 (mm-30) cc_final: 0.8347 (mm-30)
REVERT: m 144 LYS cc_start: 0.8937 (mtmm) cc_final: 0.8529 (mtmm)
REVERT: m 192 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.8413 (mm-30)
REVERT: n 94 ARG cc_start: 0.9016 (ttm110) cc_final: 0.8776 (ttm110)
REVERT: o 105 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.7957 (mp0)
REVERT: o 131 GLU cc_start: 0.8583 (mp0) cc_final: 0.8184 (mm-30)
REVERT: o 167 ASN cc_start: 0.8475 (m110) cc_final: 0.8060 (m110)
REVERT: o 175 SER cc_start: 0.8860 (m) cc_final: 0.8577 (t)
REVERT: o 211 GLU cc_start: 0.8491 (mt-10) cc_final: 0.8186 (mt-10)
REVERT: o 219 MET cc_start: 0.9129 (mmm) cc_final: 0.8910 (mmp)
REVERT: p 105 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8151 (mp0)
REVERT: p 112 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8728 (tttm)
REVERT: p 131 GLU cc_start: 0.8773 (mp0) cc_final: 0.8445 (mp0)
REVERT: p 192 GLU cc_start: 0.8847 (OUTLIER) cc_final: 0.8216 (mp0)
REVERT: p 196 GLN cc_start: 0.8706 (mt0) cc_final: 0.8392 (mt0)
REVERT: p 219 MET cc_start: 0.9135 (mmm) cc_final: 0.8823 (mmp)
REVERT: q 105 GLU cc_start: 0.8412 (OUTLIER) cc_final: 0.7946 (mp0)
REVERT: q 131 GLU cc_start: 0.8583 (mp0) cc_final: 0.8182 (mm-30)
REVERT: q 167 ASN cc_start: 0.8500 (m110) cc_final: 0.8089 (m110)
REVERT: q 175 SER cc_start: 0.8861 (m) cc_final: 0.8586 (t)
REVERT: q 211 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8258 (mt-10)
REVERT: r 105 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.8123 (mp0)
REVERT: r 112 LYS cc_start: 0.9106 (OUTLIER) cc_final: 0.8731 (tttm)
REVERT: r 131 GLU cc_start: 0.8778 (mp0) cc_final: 0.8455 (mp0)
REVERT: r 192 GLU cc_start: 0.8849 (OUTLIER) cc_final: 0.8227 (mp0)
REVERT: r 196 GLN cc_start: 0.8707 (mt0) cc_final: 0.8395 (mt0)
REVERT: r 219 MET cc_start: 0.9144 (mmm) cc_final: 0.8831 (mmp)
REVERT: t 94 ARG cc_start: 0.9012 (ttm110) cc_final: 0.8772 (ttm110)
REVERT: u 74 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.8362 (ttm170)
REVERT: u 112 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8355 (tptp)
REVERT: u 195 ASP cc_start: 0.7439 (t70) cc_final: 0.7039 (t70)
REVERT: u 211 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8162 (mt-10)
REVERT: u 228 GLN cc_start: 0.6115 (OUTLIER) cc_final: 0.5711 (mt0)
REVERT: v 105 GLU cc_start: 0.8581 (mm-30) cc_final: 0.8351 (mm-30)
REVERT: v 144 LYS cc_start: 0.8935 (mtmm) cc_final: 0.8528 (mtmm)
REVERT: v 192 GLU cc_start: 0.8849 (OUTLIER) cc_final: 0.8402 (mm-30)
REVERT: w 105 GLU cc_start: 0.8413 (OUTLIER) cc_final: 0.7956 (mp0)
REVERT: w 131 GLU cc_start: 0.8584 (mp0) cc_final: 0.8186 (mm-30)
REVERT: w 167 ASN cc_start: 0.8488 (m110) cc_final: 0.8065 (m110)
REVERT: w 175 SER cc_start: 0.8857 (m) cc_final: 0.8581 (t)
REVERT: w 211 GLU cc_start: 0.8581 (mt-10) cc_final: 0.8261 (mt-10)
REVERT: w 219 MET cc_start: 0.9136 (mmm) cc_final: 0.8916 (mmp)
REVERT: x 105 GLU cc_start: 0.8380 (OUTLIER) cc_final: 0.8136 (mp0)
REVERT: x 112 LYS cc_start: 0.9101 (OUTLIER) cc_final: 0.8735 (tttm)
REVERT: x 131 GLU cc_start: 0.8781 (mp0) cc_final: 0.8452 (mp0)
REVERT: x 192 GLU cc_start: 0.8832 (OUTLIER) cc_final: 0.8210 (mp0)
REVERT: x 196 GLN cc_start: 0.8718 (mt0) cc_final: 0.8406 (mt0)
REVERT: x 219 MET cc_start: 0.9141 (mmm) cc_final: 0.8828 (mmp)
outliers start: 300
outliers final: 143
residues processed: 1896
average time/residue: 1.8909
time to fit residues: 4488.1461
Evaluate side-chains
2011 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 260
poor density : 1751
time to evaluate : 6.671
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 178 LEU
Chi-restraints excluded: chain B residue 74 ARG
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 178 LEU
Chi-restraints excluded: chain B residue 193 ASP
Chi-restraints excluded: chain B residue 218 GLU
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 159 THR
Chi-restraints excluded: chain C residue 192 GLU
Chi-restraints excluded: chain D residue 159 THR
Chi-restraints excluded: chain D residue 192 GLU
Chi-restraints excluded: chain E residue 92 VAL
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 112 LYS
Chi-restraints excluded: chain E residue 193 ASP
Chi-restraints excluded: chain F residue 92 VAL
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 112 LYS
Chi-restraints excluded: chain F residue 171 SER
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 190 THR
Chi-restraints excluded: chain F residue 192 GLU
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 74 ARG
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 178 LEU
Chi-restraints excluded: chain G residue 218 GLU
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 92 VAL
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 112 LYS
Chi-restraints excluded: chain H residue 193 ASP
Chi-restraints excluded: chain I residue 74 ARG
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 178 LEU
Chi-restraints excluded: chain I residue 193 ASP
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 77 THR
Chi-restraints excluded: chain J residue 159 THR
Chi-restraints excluded: chain J residue 192 GLU
Chi-restraints excluded: chain K residue 92 VAL
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 112 LYS
Chi-restraints excluded: chain K residue 171 SER
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 190 THR
Chi-restraints excluded: chain K residue 192 GLU
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 218 GLU
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 92 VAL
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 112 LYS
Chi-restraints excluded: chain L residue 193 ASP
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 112 LYS
Chi-restraints excluded: chain M residue 171 SER
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 190 THR
Chi-restraints excluded: chain M residue 192 GLU
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 218 GLU
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 92 VAL
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 112 LYS
Chi-restraints excluded: chain N residue 193 ASP
Chi-restraints excluded: chain O residue 92 VAL
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 112 LYS
Chi-restraints excluded: chain O residue 171 SER
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 190 THR
Chi-restraints excluded: chain O residue 192 GLU
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain O residue 218 GLU
Chi-restraints excluded: chain P residue 74 ARG
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 178 LEU
Chi-restraints excluded: chain P residue 193 ASP
Chi-restraints excluded: chain P residue 218 GLU
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 92 VAL
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 112 LYS
Chi-restraints excluded: chain Q residue 171 SER
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 190 THR
Chi-restraints excluded: chain Q residue 192 GLU
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain Q residue 218 GLU
Chi-restraints excluded: chain R residue 92 VAL
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 112 LYS
Chi-restraints excluded: chain S residue 77 THR
Chi-restraints excluded: chain S residue 159 THR
Chi-restraints excluded: chain S residue 192 GLU
Chi-restraints excluded: chain T residue 159 THR
Chi-restraints excluded: chain T residue 192 GLU
Chi-restraints excluded: chain U residue 92 VAL
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 112 LYS
Chi-restraints excluded: chain U residue 171 SER
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 190 THR
Chi-restraints excluded: chain U residue 192 GLU
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 218 GLU
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 92 VAL
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 112 LYS
Chi-restraints excluded: chain W residue 74 ARG
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 178 LEU
Chi-restraints excluded: chain W residue 193 ASP
Chi-restraints excluded: chain W residue 218 GLU
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 74 ARG
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 178 LEU
Chi-restraints excluded: chain X residue 193 ASP
Chi-restraints excluded: chain X residue 218 GLU
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 159 THR
Chi-restraints excluded: chain Y residue 192 GLU
Chi-restraints excluded: chain Z residue 178 LEU
Chi-restraints excluded: chain 0 residue 178 LEU
Chi-restraints excluded: chain 1 residue 178 LEU
Chi-restraints excluded: chain 2 residue 178 LEU
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 112 LYS
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 190 THR
Chi-restraints excluded: chain 3 residue 192 GLU
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 218 GLU
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 74 ARG
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 178 LEU
Chi-restraints excluded: chain 4 residue 193 ASP
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 77 THR
Chi-restraints excluded: chain 5 residue 159 THR
Chi-restraints excluded: chain 5 residue 192 GLU
Chi-restraints excluded: chain 6 residue 92 VAL
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 112 LYS
Chi-restraints excluded: chain 6 residue 193 ASP
Chi-restraints excluded: chain 7 residue 92 VAL
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 112 LYS
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 190 THR
Chi-restraints excluded: chain 7 residue 192 GLU
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 92 VAL
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 112 LYS
Chi-restraints excluded: chain 8 residue 193 ASP
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 112 LYS
Chi-restraints excluded: chain 9 residue 171 SER
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 190 THR
Chi-restraints excluded: chain 9 residue 192 GLU
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 218 GLU
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain a residue 77 THR
Chi-restraints excluded: chain a residue 159 THR
Chi-restraints excluded: chain a residue 192 GLU
Chi-restraints excluded: chain b residue 74 ARG
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 178 LEU
Chi-restraints excluded: chain b residue 193 ASP
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 92 VAL
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 112 LYS
Chi-restraints excluded: chain d residue 178 LEU
Chi-restraints excluded: chain e residue 178 LEU
Chi-restraints excluded: chain f residue 178 LEU
Chi-restraints excluded: chain g residue 178 LEU
Chi-restraints excluded: chain h residue 74 ARG
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 178 LEU
Chi-restraints excluded: chain h residue 193 ASP
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 77 THR
Chi-restraints excluded: chain i residue 159 THR
Chi-restraints excluded: chain i residue 192 GLU
Chi-restraints excluded: chain j residue 159 THR
Chi-restraints excluded: chain j residue 192 GLU
Chi-restraints excluded: chain k residue 74 ARG
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 178 LEU
Chi-restraints excluded: chain k residue 193 ASP
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 74 ARG
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 178 LEU
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 77 THR
Chi-restraints excluded: chain m residue 159 THR
Chi-restraints excluded: chain m residue 192 GLU
Chi-restraints excluded: chain n residue 178 LEU
Chi-restraints excluded: chain o residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 112 LYS
Chi-restraints excluded: chain p residue 92 VAL
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 112 LYS
Chi-restraints excluded: chain p residue 171 SER
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 190 THR
Chi-restraints excluded: chain p residue 192 GLU
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 92 VAL
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 112 LYS
Chi-restraints excluded: chain r residue 92 VAL
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 112 LYS
Chi-restraints excluded: chain r residue 171 SER
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 190 THR
Chi-restraints excluded: chain r residue 192 GLU
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 178 LEU
Chi-restraints excluded: chain t residue 178 LEU
Chi-restraints excluded: chain u residue 74 ARG
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 178 LEU
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 77 THR
Chi-restraints excluded: chain v residue 159 THR
Chi-restraints excluded: chain v residue 192 GLU
Chi-restraints excluded: chain w residue 92 VAL
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 112 LYS
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 112 LYS
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 190 THR
Chi-restraints excluded: chain x residue 192 GLU
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 382 optimal weight: 5.9990
chunk 523 optimal weight: 8.9990
chunk 616 optimal weight: 3.9990
chunk 519 optimal weight: 9.9990
chunk 510 optimal weight: 5.9990
chunk 595 optimal weight: 9.9990
chunk 863 optimal weight: 0.0770
chunk 592 optimal weight: 3.9990
chunk 839 optimal weight: 0.8980
chunk 169 optimal weight: 6.9990
chunk 572 optimal weight: 2.9990
overall best weight: 2.3944
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
A 196 GLN
E 179 ASN
E 196 GLN
H 179 ASN
H 196 GLN
L 179 ASN
L 196 GLN
N 179 ASN
N 196 GLN
R 179 ASN
R 196 GLN
V 179 ASN
V 196 GLN
Z 196 GLN
0 196 GLN
1 196 GLN
2 196 GLN
6 179 ASN
6 196 GLN
8 179 ASN
8 196 GLN
c 179 ASN
c 196 GLN
d 196 GLN
e 196 GLN
f 196 GLN
g 196 GLN
n 196 GLN
o 179 ASN
o 196 GLN
q 167 ASN
q 179 ASN
q 196 GLN
s 196 GLN
t 196 GLN
w 179 ASN
w 196 GLN
Total number of N/Q/H flips: 37
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3217 r_free = 0.3217 target = 0.113533 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.2942 r_free = 0.2942 target = 0.093843 restraints weight = 75791.069|
|-----------------------------------------------------------------------------|
r_work (start): 0.2931 rms_B_bonded: 1.51
r_work: 0.2790 rms_B_bonded: 2.11 restraints_weight: 0.5000
r_work: 0.2641 rms_B_bonded: 3.49 restraints_weight: 0.2500
r_work (final): 0.2641
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8589
moved from start: 0.2724
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.004 0.031 70560 Z= 0.276
Angle : 0.468 4.950 95640 Z= 0.255
Chirality : 0.049 0.139 11220
Planarity : 0.004 0.041 12480
Dihedral : 5.097 88.475 10116
Min Nonbonded Distance : 2.569
Molprobity Statistics.
All-atom Clashscore : 4.78
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.46 %
Favored : 98.54 %
Rotamer:
Outliers : 4.31 %
Allowed : 12.91 %
Favored : 82.77 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 0.61 (0.09), residues: 9300
helix: 1.42 (0.08), residues: 4500
sheet: -1.98 (0.10), residues: 2280
loop : 1.35 (0.13), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.005 0.001 TRP u 125
HIS 0.005 0.001 HIS L 146
PHE 0.008 0.002 PHE U 95
TYR 0.008 0.001 TYR A 114
ARG 0.004 0.000 ARG 3 94
*********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
2080 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 308
poor density : 1772
time to evaluate : 5.855
Fit side-chains
REVERT: B 74 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8459 (ttm170)
REVERT: B 112 LYS cc_start: 0.8857 (OUTLIER) cc_final: 0.8399 (tptp)
REVERT: B 193 ASP cc_start: 0.8057 (OUTLIER) cc_final: 0.7841 (t0)
REVERT: B 208 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8300 (tptm)
REVERT: B 211 GLU cc_start: 0.8540 (mt-10) cc_final: 0.8250 (mt-10)
REVERT: B 218 GLU cc_start: 0.8712 (OUTLIER) cc_final: 0.8474 (tt0)
REVERT: B 228 GLN cc_start: 0.6135 (OUTLIER) cc_final: 0.5686 (mt0)
REVERT: C 105 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8388 (mm-30)
REVERT: C 144 LYS cc_start: 0.8935 (mtmm) cc_final: 0.8532 (mtmm)
REVERT: C 192 GLU cc_start: 0.8856 (OUTLIER) cc_final: 0.8462 (mm-30)
REVERT: D 105 GLU cc_start: 0.8642 (mm-30) cc_final: 0.8385 (mm-30)
REVERT: D 144 LYS cc_start: 0.8937 (mtmm) cc_final: 0.8535 (mtmm)
REVERT: D 192 GLU cc_start: 0.8856 (OUTLIER) cc_final: 0.8464 (mm-30)
REVERT: E 105 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.7930 (mp0)
REVERT: E 131 GLU cc_start: 0.8589 (mp0) cc_final: 0.8197 (mm-30)
REVERT: E 167 ASN cc_start: 0.8519 (m110) cc_final: 0.8109 (m110)
REVERT: E 175 SER cc_start: 0.8874 (m) cc_final: 0.8599 (t)
REVERT: E 211 GLU cc_start: 0.8546 (mt-10) cc_final: 0.8226 (mt-10)
REVERT: F 105 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.8144 (mp0)
REVERT: F 112 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8728 (tttm)
REVERT: F 131 GLU cc_start: 0.8585 (mp0) cc_final: 0.8220 (mp0)
REVERT: F 192 GLU cc_start: 0.8860 (OUTLIER) cc_final: 0.8220 (mp0)
REVERT: F 196 GLN cc_start: 0.8720 (mt0) cc_final: 0.8405 (mt0)
REVERT: F 219 MET cc_start: 0.9128 (mmm) cc_final: 0.8819 (mmp)
REVERT: G 74 ARG cc_start: 0.8703 (OUTLIER) cc_final: 0.8466 (ttm170)
REVERT: G 112 LYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8398 (tptp)
REVERT: G 208 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8316 (tptm)
REVERT: G 211 GLU cc_start: 0.8538 (mt-10) cc_final: 0.8252 (mt-10)
REVERT: G 218 GLU cc_start: 0.8729 (OUTLIER) cc_final: 0.8486 (tt0)
REVERT: G 228 GLN cc_start: 0.6127 (OUTLIER) cc_final: 0.5678 (mt0)
REVERT: H 105 GLU cc_start: 0.8401 (OUTLIER) cc_final: 0.7944 (mp0)
REVERT: H 131 GLU cc_start: 0.8609 (mp0) cc_final: 0.8221 (mm-30)
REVERT: H 167 ASN cc_start: 0.8515 (m110) cc_final: 0.8094 (m110)
REVERT: H 175 SER cc_start: 0.8865 (m) cc_final: 0.8588 (t)
REVERT: H 211 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8270 (mt-10)
REVERT: I 74 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.8468 (ttm170)
REVERT: I 112 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8389 (tptp)
REVERT: I 193 ASP cc_start: 0.8065 (OUTLIER) cc_final: 0.7860 (t0)
REVERT: I 208 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8300 (tptm)
REVERT: I 211 GLU cc_start: 0.8527 (mt-10) cc_final: 0.8228 (mt-10)
REVERT: I 228 GLN cc_start: 0.6180 (OUTLIER) cc_final: 0.5709 (mt0)
REVERT: J 105 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8370 (mm-30)
REVERT: J 144 LYS cc_start: 0.8919 (mtmm) cc_final: 0.8518 (mtmm)
REVERT: J 192 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8472 (mm-30)
REVERT: K 105 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8156 (mp0)
REVERT: K 112 LYS cc_start: 0.9118 (OUTLIER) cc_final: 0.8750 (tttm)
REVERT: K 131 GLU cc_start: 0.8591 (mp0) cc_final: 0.8231 (mp0)
REVERT: K 192 GLU cc_start: 0.8888 (OUTLIER) cc_final: 0.8243 (mp0)
REVERT: K 196 GLN cc_start: 0.8650 (mt0) cc_final: 0.8351 (mt0)
REVERT: K 218 GLU cc_start: 0.8745 (OUTLIER) cc_final: 0.8459 (tt0)
REVERT: K 219 MET cc_start: 0.9209 (mmm) cc_final: 0.8980 (mmp)
REVERT: L 105 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.7952 (mp0)
REVERT: L 131 GLU cc_start: 0.8614 (mp0) cc_final: 0.8226 (mm-30)
REVERT: L 167 ASN cc_start: 0.8523 (m110) cc_final: 0.8104 (m110)
REVERT: L 175 SER cc_start: 0.8876 (m) cc_final: 0.8609 (t)
REVERT: L 211 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8261 (mt-10)
REVERT: L 218 GLU cc_start: 0.8781 (OUTLIER) cc_final: 0.8530 (tt0)
REVERT: L 219 MET cc_start: 0.9131 (mmm) cc_final: 0.8919 (mmp)
REVERT: M 105 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.8143 (mp0)
REVERT: M 112 LYS cc_start: 0.9102 (OUTLIER) cc_final: 0.8727 (tttm)
REVERT: M 131 GLU cc_start: 0.8632 (mp0) cc_final: 0.8213 (mp0)
REVERT: M 192 GLU cc_start: 0.8876 (OUTLIER) cc_final: 0.8233 (mp0)
REVERT: M 196 GLN cc_start: 0.8653 (mt0) cc_final: 0.8355 (mt0)
REVERT: M 218 GLU cc_start: 0.8749 (OUTLIER) cc_final: 0.8461 (tt0)
REVERT: M 219 MET cc_start: 0.9203 (mmm) cc_final: 0.8972 (mmp)
REVERT: N 105 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7947 (mp0)
REVERT: N 131 GLU cc_start: 0.8601 (mp0) cc_final: 0.8211 (mm-30)
REVERT: N 167 ASN cc_start: 0.8537 (m110) cc_final: 0.8127 (m110)
REVERT: N 175 SER cc_start: 0.8880 (m) cc_final: 0.8605 (t)
REVERT: N 211 GLU cc_start: 0.8567 (mt-10) cc_final: 0.8255 (mt-10)
REVERT: O 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.8159 (mp0)
REVERT: O 112 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8722 (tttm)
REVERT: O 131 GLU cc_start: 0.8586 (mp0) cc_final: 0.8227 (mp0)
REVERT: O 192 GLU cc_start: 0.8881 (OUTLIER) cc_final: 0.8236 (mp0)
REVERT: O 196 GLN cc_start: 0.8653 (mt0) cc_final: 0.8354 (mt0)
REVERT: O 218 GLU cc_start: 0.8735 (OUTLIER) cc_final: 0.8451 (tt0)
REVERT: O 219 MET cc_start: 0.9192 (mmm) cc_final: 0.8960 (mmp)
REVERT: P 74 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.8461 (ttm170)
REVERT: P 112 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8391 (tptp)
REVERT: P 208 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8297 (tptm)
REVERT: P 211 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8219 (mt-10)
REVERT: P 218 GLU cc_start: 0.8716 (OUTLIER) cc_final: 0.8469 (tt0)
REVERT: P 228 GLN cc_start: 0.6135 (OUTLIER) cc_final: 0.5690 (mt0)
REVERT: Q 105 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.8175 (mp0)
REVERT: Q 112 LYS cc_start: 0.9105 (OUTLIER) cc_final: 0.8738 (tttm)
REVERT: Q 131 GLU cc_start: 0.8590 (mp0) cc_final: 0.8234 (mp0)
REVERT: Q 192 GLU cc_start: 0.8867 (OUTLIER) cc_final: 0.8218 (mp0)
REVERT: Q 196 GLN cc_start: 0.8654 (mt0) cc_final: 0.8355 (mt0)
REVERT: Q 218 GLU cc_start: 0.8747 (OUTLIER) cc_final: 0.8465 (tt0)
REVERT: Q 219 MET cc_start: 0.9193 (mmm) cc_final: 0.8963 (mmp)
REVERT: R 105 GLU cc_start: 0.8401 (OUTLIER) cc_final: 0.7944 (mp0)
REVERT: R 131 GLU cc_start: 0.8600 (mp0) cc_final: 0.8210 (mm-30)
REVERT: R 167 ASN cc_start: 0.8519 (m110) cc_final: 0.8108 (m110)
REVERT: R 175 SER cc_start: 0.8868 (m) cc_final: 0.8595 (t)
REVERT: R 211 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8215 (mt-10)
REVERT: R 218 GLU cc_start: 0.8797 (OUTLIER) cc_final: 0.8550 (tt0)
REVERT: R 219 MET cc_start: 0.9133 (mmm) cc_final: 0.8924 (mmp)
REVERT: S 105 GLU cc_start: 0.8642 (mm-30) cc_final: 0.8384 (mm-30)
REVERT: S 144 LYS cc_start: 0.8938 (mtmm) cc_final: 0.8535 (mtmm)
REVERT: S 192 GLU cc_start: 0.8856 (OUTLIER) cc_final: 0.8462 (mm-30)
REVERT: T 105 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8368 (mm-30)
REVERT: T 144 LYS cc_start: 0.8943 (mtmm) cc_final: 0.8539 (mtmm)
REVERT: T 192 GLU cc_start: 0.8873 (OUTLIER) cc_final: 0.8488 (mm-30)
REVERT: U 105 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.8140 (mp0)
REVERT: U 112 LYS cc_start: 0.9111 (OUTLIER) cc_final: 0.8746 (tttm)
REVERT: U 131 GLU cc_start: 0.8586 (mp0) cc_final: 0.8226 (mp0)
REVERT: U 192 GLU cc_start: 0.8873 (OUTLIER) cc_final: 0.8225 (mp0)
REVERT: U 196 GLN cc_start: 0.8725 (mt0) cc_final: 0.8411 (mt0)
REVERT: U 218 GLU cc_start: 0.8754 (OUTLIER) cc_final: 0.8469 (tt0)
REVERT: U 219 MET cc_start: 0.9190 (mmm) cc_final: 0.8956 (mmp)
REVERT: V 105 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7946 (mp0)
REVERT: V 131 GLU cc_start: 0.8594 (mp0) cc_final: 0.8203 (mm-30)
REVERT: V 167 ASN cc_start: 0.8523 (m110) cc_final: 0.8110 (m110)
REVERT: V 175 SER cc_start: 0.8874 (m) cc_final: 0.8600 (t)
REVERT: V 211 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8230 (mt-10)
REVERT: W 74 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8450 (ttm170)
REVERT: W 112 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8394 (tptp)
REVERT: W 208 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8299 (tptm)
REVERT: W 211 GLU cc_start: 0.8560 (mt-10) cc_final: 0.8269 (mt-10)
REVERT: W 218 GLU cc_start: 0.8721 (OUTLIER) cc_final: 0.8474 (tt0)
REVERT: W 228 GLN cc_start: 0.6129 (OUTLIER) cc_final: 0.5687 (mt0)
REVERT: X 74 ARG cc_start: 0.8702 (OUTLIER) cc_final: 0.8467 (ttm170)
REVERT: X 112 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8420 (tptp)
REVERT: X 193 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7839 (t0)
REVERT: X 208 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8299 (tptm)
REVERT: X 211 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8293 (mt-10)
REVERT: X 218 GLU cc_start: 0.8712 (OUTLIER) cc_final: 0.8468 (tt0)
REVERT: X 228 GLN cc_start: 0.6136 (OUTLIER) cc_final: 0.5696 (mt0)
REVERT: Y 105 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8377 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8926 (mtmm) cc_final: 0.8525 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8847 (OUTLIER) cc_final: 0.8456 (mm-30)
REVERT: 3 105 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.8171 (mp0)
REVERT: 3 112 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8737 (tttm)
REVERT: 3 131 GLU cc_start: 0.8633 (mp0) cc_final: 0.8208 (mp0)
REVERT: 3 192 GLU cc_start: 0.8877 (OUTLIER) cc_final: 0.8240 (mp0)
REVERT: 3 196 GLN cc_start: 0.8666 (mt0) cc_final: 0.8366 (mt0)
REVERT: 3 218 GLU cc_start: 0.8744 (OUTLIER) cc_final: 0.8458 (tt0)
REVERT: 3 219 MET cc_start: 0.9217 (mmm) cc_final: 0.8993 (mmp)
REVERT: 4 74 ARG cc_start: 0.8723 (OUTLIER) cc_final: 0.8474 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8849 (OUTLIER) cc_final: 0.8396 (tptp)
REVERT: 4 193 ASP cc_start: 0.8059 (OUTLIER) cc_final: 0.7851 (t0)
REVERT: 4 208 LYS cc_start: 0.8995 (OUTLIER) cc_final: 0.8312 (tptm)
REVERT: 4 211 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8223 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6183 (OUTLIER) cc_final: 0.5712 (mt0)
REVERT: 5 105 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8372 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8925 (mtmm) cc_final: 0.8524 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8466 (mm-30)
REVERT: 6 105 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7948 (mp0)
REVERT: 6 131 GLU cc_start: 0.8602 (mp0) cc_final: 0.8212 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8517 (m110) cc_final: 0.8106 (m110)
REVERT: 6 175 SER cc_start: 0.8871 (m) cc_final: 0.8596 (t)
REVERT: 6 211 GLU cc_start: 0.8544 (mt-10) cc_final: 0.8223 (mt-10)
REVERT: 7 105 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.8159 (mp0)
REVERT: 7 112 LYS cc_start: 0.9105 (OUTLIER) cc_final: 0.8739 (tttm)
REVERT: 7 131 GLU cc_start: 0.8626 (mp0) cc_final: 0.8209 (mp0)
REVERT: 7 192 GLU cc_start: 0.8869 (OUTLIER) cc_final: 0.8229 (mp0)
REVERT: 7 196 GLN cc_start: 0.8670 (mt0) cc_final: 0.8371 (mt0)
REVERT: 7 219 MET cc_start: 0.9133 (mmm) cc_final: 0.8824 (mmp)
REVERT: 8 105 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.7974 (mp0)
REVERT: 8 131 GLU cc_start: 0.8594 (mp0) cc_final: 0.8203 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8517 (m110) cc_final: 0.8104 (m110)
REVERT: 8 175 SER cc_start: 0.8887 (m) cc_final: 0.8617 (t)
REVERT: 8 211 GLU cc_start: 0.8567 (mt-10) cc_final: 0.8252 (mt-10)
REVERT: 8 218 GLU cc_start: 0.8776 (OUTLIER) cc_final: 0.8527 (tt0)
REVERT: 8 219 MET cc_start: 0.9122 (mmm) cc_final: 0.8913 (mmp)
REVERT: 9 105 GLU cc_start: 0.8380 (OUTLIER) cc_final: 0.8145 (mp0)
REVERT: 9 112 LYS cc_start: 0.9112 (OUTLIER) cc_final: 0.8749 (tttm)
REVERT: 9 131 GLU cc_start: 0.8626 (mp0) cc_final: 0.8196 (mp0)
REVERT: 9 192 GLU cc_start: 0.8880 (OUTLIER) cc_final: 0.8233 (mp0)
REVERT: 9 196 GLN cc_start: 0.8655 (mt0) cc_final: 0.8359 (mt0)
REVERT: 9 218 GLU cc_start: 0.8751 (OUTLIER) cc_final: 0.8464 (tt0)
REVERT: 9 219 MET cc_start: 0.9200 (mmm) cc_final: 0.8966 (mmp)
REVERT: a 105 GLU cc_start: 0.8633 (mm-30) cc_final: 0.8376 (mm-30)
REVERT: a 144 LYS cc_start: 0.8937 (mtmm) cc_final: 0.8534 (mtmm)
REVERT: a 192 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.8461 (mm-30)
REVERT: b 74 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8473 (ttm170)
REVERT: b 112 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8409 (tptp)
REVERT: b 208 LYS cc_start: 0.8990 (OUTLIER) cc_final: 0.8301 (tptm)
REVERT: b 211 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8224 (mt-10)
REVERT: b 228 GLN cc_start: 0.6172 (OUTLIER) cc_final: 0.5701 (mt0)
REVERT: c 105 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.7949 (mp0)
REVERT: c 131 GLU cc_start: 0.8597 (mp0) cc_final: 0.8195 (mm-30)
REVERT: c 167 ASN cc_start: 0.8505 (m110) cc_final: 0.8091 (m110)
REVERT: c 175 SER cc_start: 0.8885 (m) cc_final: 0.8611 (t)
REVERT: c 211 GLU cc_start: 0.8537 (mt-10) cc_final: 0.8226 (mt-10)
REVERT: h 74 ARG cc_start: 0.8713 (OUTLIER) cc_final: 0.8453 (ttm170)
REVERT: h 112 LYS cc_start: 0.8861 (OUTLIER) cc_final: 0.8405 (tptp)
REVERT: h 193 ASP cc_start: 0.8039 (OUTLIER) cc_final: 0.7831 (t0)
REVERT: h 208 LYS cc_start: 0.8983 (OUTLIER) cc_final: 0.8294 (tptm)
REVERT: h 211 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8217 (mt-10)
REVERT: h 228 GLN cc_start: 0.6181 (OUTLIER) cc_final: 0.5717 (mt0)
REVERT: i 105 GLU cc_start: 0.8632 (mm-30) cc_final: 0.8374 (mm-30)
REVERT: i 144 LYS cc_start: 0.8944 (mtmm) cc_final: 0.8541 (mtmm)
REVERT: i 192 GLU cc_start: 0.8863 (OUTLIER) cc_final: 0.8478 (mm-30)
REVERT: j 105 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8372 (mm-30)
REVERT: j 144 LYS cc_start: 0.8944 (mtmm) cc_final: 0.8546 (mtmm)
REVERT: j 192 GLU cc_start: 0.8835 (OUTLIER) cc_final: 0.8442 (mm-30)
REVERT: k 74 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.8474 (ttm170)
REVERT: k 112 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8415 (tptp)
REVERT: k 193 ASP cc_start: 0.8076 (OUTLIER) cc_final: 0.7851 (t0)
REVERT: k 208 LYS cc_start: 0.8991 (OUTLIER) cc_final: 0.8300 (tptm)
REVERT: k 211 GLU cc_start: 0.8529 (mt-10) cc_final: 0.8237 (mt-10)
REVERT: k 228 GLN cc_start: 0.6188 (OUTLIER) cc_final: 0.5716 (mt0)
REVERT: l 74 ARG cc_start: 0.8713 (OUTLIER) cc_final: 0.8459 (ttm170)
REVERT: l 112 LYS cc_start: 0.8864 (OUTLIER) cc_final: 0.8413 (tptp)
REVERT: l 208 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8289 (tptm)
REVERT: l 211 GLU cc_start: 0.8499 (mt-10) cc_final: 0.8190 (mt-10)
REVERT: l 228 GLN cc_start: 0.6189 (OUTLIER) cc_final: 0.5720 (mt0)
REVERT: m 105 GLU cc_start: 0.8640 (mm-30) cc_final: 0.8382 (mm-30)
REVERT: m 144 LYS cc_start: 0.8941 (mtmm) cc_final: 0.8539 (mtmm)
REVERT: m 192 GLU cc_start: 0.8836 (OUTLIER) cc_final: 0.8444 (mm-30)
REVERT: o 105 GLU cc_start: 0.8413 (OUTLIER) cc_final: 0.7956 (mp0)
REVERT: o 131 GLU cc_start: 0.8599 (mp0) cc_final: 0.8206 (mm-30)
REVERT: o 167 ASN cc_start: 0.8506 (m110) cc_final: 0.8090 (m110)
REVERT: o 175 SER cc_start: 0.8873 (m) cc_final: 0.8595 (t)
REVERT: o 211 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8237 (mt-10)
REVERT: o 218 GLU cc_start: 0.8796 (OUTLIER) cc_final: 0.8547 (tt0)
REVERT: o 219 MET cc_start: 0.9115 (mmm) cc_final: 0.8904 (mmp)
REVERT: p 105 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.8168 (mp0)
REVERT: p 112 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8722 (tttm)
REVERT: p 131 GLU cc_start: 0.8619 (mp0) cc_final: 0.8197 (mp0)
REVERT: p 192 GLU cc_start: 0.8863 (OUTLIER) cc_final: 0.8209 (mp0)
REVERT: p 196 GLN cc_start: 0.8728 (mt0) cc_final: 0.8416 (mt0)
REVERT: p 219 MET cc_start: 0.9136 (mmm) cc_final: 0.8828 (mmp)
REVERT: q 105 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.7951 (mp0)
REVERT: q 131 GLU cc_start: 0.8604 (mp0) cc_final: 0.8199 (mm-30)
REVERT: q 167 ASN cc_start: 0.8503 (m-40) cc_final: 0.8124 (m110)
REVERT: q 175 SER cc_start: 0.8877 (m) cc_final: 0.8605 (t)
REVERT: q 211 GLU cc_start: 0.8547 (mt-10) cc_final: 0.8233 (mt-10)
REVERT: r 105 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.8139 (mp0)
REVERT: r 112 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8737 (tttm)
REVERT: r 131 GLU cc_start: 0.8626 (mp0) cc_final: 0.8196 (mp0)
REVERT: r 192 GLU cc_start: 0.8860 (OUTLIER) cc_final: 0.8215 (mp0)
REVERT: r 196 GLN cc_start: 0.8726 (mt0) cc_final: 0.8415 (mt0)
REVERT: r 219 MET cc_start: 0.9144 (mmm) cc_final: 0.8839 (mmp)
REVERT: u 74 ARG cc_start: 0.8723 (OUTLIER) cc_final: 0.8467 (ttm170)
REVERT: u 112 LYS cc_start: 0.8851 (OUTLIER) cc_final: 0.8400 (tptp)
REVERT: u 208 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8296 (tptm)
REVERT: u 211 GLU cc_start: 0.8526 (mt-10) cc_final: 0.8231 (mt-10)
REVERT: u 228 GLN cc_start: 0.6161 (OUTLIER) cc_final: 0.5698 (mt0)
REVERT: v 105 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8374 (mm-30)
REVERT: v 144 LYS cc_start: 0.8942 (mtmm) cc_final: 0.8541 (mtmm)
REVERT: v 192 GLU cc_start: 0.8832 (OUTLIER) cc_final: 0.8442 (mm-30)
REVERT: w 105 GLU cc_start: 0.8419 (OUTLIER) cc_final: 0.7960 (mp0)
REVERT: w 131 GLU cc_start: 0.8607 (mp0) cc_final: 0.8218 (mm-30)
REVERT: w 167 ASN cc_start: 0.8517 (m110) cc_final: 0.8095 (m110)
REVERT: w 175 SER cc_start: 0.8876 (m) cc_final: 0.8603 (t)
REVERT: w 211 GLU cc_start: 0.8574 (mt-10) cc_final: 0.8259 (mt-10)
REVERT: w 218 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.8551 (tt0)
REVERT: w 219 MET cc_start: 0.9145 (mmm) cc_final: 0.8933 (mmp)
REVERT: x 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.8160 (mp0)
REVERT: x 112 LYS cc_start: 0.9109 (OUTLIER) cc_final: 0.8748 (tttm)
REVERT: x 131 GLU cc_start: 0.8629 (mp0) cc_final: 0.8211 (mp0)
REVERT: x 192 GLU cc_start: 0.8841 (OUTLIER) cc_final: 0.8192 (mp0)
REVERT: x 196 GLN cc_start: 0.8670 (mt0) cc_final: 0.8370 (mt0)
REVERT: x 219 MET cc_start: 0.9149 (mmm) cc_final: 0.8844 (mmp)
outliers start: 308
outliers final: 134
residues processed: 1897
average time/residue: 1.8420
time to fit residues: 4353.9366
Evaluate side-chains
2010 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 265
poor density : 1745
time to evaluate : 5.772
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain B residue 74 ARG
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 178 LEU
Chi-restraints excluded: chain B residue 193 ASP
Chi-restraints excluded: chain B residue 208 LYS
Chi-restraints excluded: chain B residue 218 GLU
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 192 GLU
Chi-restraints excluded: chain D residue 192 GLU
Chi-restraints excluded: chain E residue 92 VAL
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 112 LYS
Chi-restraints excluded: chain E residue 193 ASP
Chi-restraints excluded: chain F residue 92 VAL
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 112 LYS
Chi-restraints excluded: chain F residue 171 SER
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 190 THR
Chi-restraints excluded: chain F residue 192 GLU
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 74 ARG
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 178 LEU
Chi-restraints excluded: chain G residue 208 LYS
Chi-restraints excluded: chain G residue 218 GLU
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 92 VAL
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 112 LYS
Chi-restraints excluded: chain H residue 193 ASP
Chi-restraints excluded: chain I residue 74 ARG
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 178 LEU
Chi-restraints excluded: chain I residue 193 ASP
Chi-restraints excluded: chain I residue 208 LYS
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 192 GLU
Chi-restraints excluded: chain K residue 92 VAL
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 112 LYS
Chi-restraints excluded: chain K residue 171 SER
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 190 THR
Chi-restraints excluded: chain K residue 192 GLU
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 218 GLU
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 92 VAL
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 112 LYS
Chi-restraints excluded: chain L residue 193 ASP
Chi-restraints excluded: chain L residue 218 GLU
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 112 LYS
Chi-restraints excluded: chain M residue 171 SER
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 190 THR
Chi-restraints excluded: chain M residue 192 GLU
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 218 GLU
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 92 VAL
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 112 LYS
Chi-restraints excluded: chain N residue 193 ASP
Chi-restraints excluded: chain O residue 92 VAL
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 112 LYS
Chi-restraints excluded: chain O residue 171 SER
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 190 THR
Chi-restraints excluded: chain O residue 192 GLU
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain O residue 218 GLU
Chi-restraints excluded: chain P residue 74 ARG
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 178 LEU
Chi-restraints excluded: chain P residue 208 LYS
Chi-restraints excluded: chain P residue 218 GLU
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 92 VAL
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 112 LYS
Chi-restraints excluded: chain Q residue 171 SER
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 190 THR
Chi-restraints excluded: chain Q residue 192 GLU
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain Q residue 218 GLU
Chi-restraints excluded: chain R residue 92 VAL
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 112 LYS
Chi-restraints excluded: chain R residue 194 MET
Chi-restraints excluded: chain R residue 218 GLU
Chi-restraints excluded: chain S residue 192 GLU
Chi-restraints excluded: chain T residue 192 GLU
Chi-restraints excluded: chain U residue 92 VAL
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 112 LYS
Chi-restraints excluded: chain U residue 171 SER
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 190 THR
Chi-restraints excluded: chain U residue 192 GLU
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 218 GLU
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 92 VAL
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 112 LYS
Chi-restraints excluded: chain V residue 194 MET
Chi-restraints excluded: chain W residue 74 ARG
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 178 LEU
Chi-restraints excluded: chain W residue 208 LYS
Chi-restraints excluded: chain W residue 218 GLU
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 74 ARG
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 178 LEU
Chi-restraints excluded: chain X residue 193 ASP
Chi-restraints excluded: chain X residue 208 LYS
Chi-restraints excluded: chain X residue 218 GLU
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 192 GLU
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain Z residue 178 LEU
Chi-restraints excluded: chain 0 residue 92 VAL
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 2 residue 92 VAL
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 112 LYS
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 190 THR
Chi-restraints excluded: chain 3 residue 192 GLU
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 218 GLU
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 74 ARG
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 178 LEU
Chi-restraints excluded: chain 4 residue 193 ASP
Chi-restraints excluded: chain 4 residue 208 LYS
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 192 GLU
Chi-restraints excluded: chain 6 residue 92 VAL
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 112 LYS
Chi-restraints excluded: chain 6 residue 193 ASP
Chi-restraints excluded: chain 7 residue 92 VAL
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 112 LYS
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 190 THR
Chi-restraints excluded: chain 7 residue 192 GLU
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 92 VAL
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 112 LYS
Chi-restraints excluded: chain 8 residue 218 GLU
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 112 LYS
Chi-restraints excluded: chain 9 residue 171 SER
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 190 THR
Chi-restraints excluded: chain 9 residue 192 GLU
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 218 GLU
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain a residue 192 GLU
Chi-restraints excluded: chain b residue 74 ARG
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 178 LEU
Chi-restraints excluded: chain b residue 208 LYS
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 92 VAL
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 112 LYS
Chi-restraints excluded: chain c residue 194 MET
Chi-restraints excluded: chain d residue 92 VAL
Chi-restraints excluded: chain d residue 178 LEU
Chi-restraints excluded: chain e residue 92 VAL
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain g residue 92 VAL
Chi-restraints excluded: chain g residue 178 LEU
Chi-restraints excluded: chain h residue 74 ARG
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 178 LEU
Chi-restraints excluded: chain h residue 193 ASP
Chi-restraints excluded: chain h residue 208 LYS
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 192 GLU
Chi-restraints excluded: chain j residue 192 GLU
Chi-restraints excluded: chain k residue 74 ARG
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 178 LEU
Chi-restraints excluded: chain k residue 193 ASP
Chi-restraints excluded: chain k residue 208 LYS
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 74 ARG
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 178 LEU
Chi-restraints excluded: chain l residue 208 LYS
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 192 GLU
Chi-restraints excluded: chain n residue 92 VAL
Chi-restraints excluded: chain n residue 178 LEU
Chi-restraints excluded: chain o residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 112 LYS
Chi-restraints excluded: chain o residue 194 MET
Chi-restraints excluded: chain o residue 218 GLU
Chi-restraints excluded: chain p residue 92 VAL
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 112 LYS
Chi-restraints excluded: chain p residue 171 SER
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 190 THR
Chi-restraints excluded: chain p residue 192 GLU
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 92 VAL
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 112 LYS
Chi-restraints excluded: chain q residue 194 MET
Chi-restraints excluded: chain r residue 92 VAL
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 112 LYS
Chi-restraints excluded: chain r residue 171 SER
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 190 THR
Chi-restraints excluded: chain r residue 192 GLU
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain s residue 178 LEU
Chi-restraints excluded: chain t residue 92 VAL
Chi-restraints excluded: chain u residue 74 ARG
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 178 LEU
Chi-restraints excluded: chain u residue 208 LYS
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 192 GLU
Chi-restraints excluded: chain w residue 92 VAL
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 112 LYS
Chi-restraints excluded: chain w residue 194 MET
Chi-restraints excluded: chain w residue 218 GLU
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 112 LYS
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 190 THR
Chi-restraints excluded: chain x residue 192 GLU
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 308 optimal weight: 7.9990
chunk 867 optimal weight: 0.8980
chunk 874 optimal weight: 0.7980
chunk 205 optimal weight: 0.9990
chunk 252 optimal weight: 7.9990
chunk 822 optimal weight: 5.9990
chunk 847 optimal weight: 5.9990
chunk 830 optimal weight: 3.9990
chunk 757 optimal weight: 0.0470
chunk 377 optimal weight: 2.9990
chunk 94 optimal weight: 6.9990
overall best weight: 1.1482
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
A 196 GLN
D 96 ASN
E 179 ASN
E 196 GLN
H 167 ASN
H 179 ASN
H 196 GLN
L 179 ASN
L 196 GLN
N 179 ASN
N 196 GLN
R 167 ASN
R 179 ASN
R 196 GLN
S 96 ASN
V 179 ASN
V 196 GLN
Z 196 GLN
0 196 GLN
1 196 GLN
2 167 ASN
2 196 GLN
6 179 ASN
6 196 GLN
8 167 ASN
8 179 ASN
8 196 GLN
c 179 ASN
c 196 GLN
d 196 GLN
e 196 GLN
f 196 GLN
g 196 GLN
i 96 ASN
m 96 ASN
n 196 GLN
o 167 ASN
o 179 ASN
o 196 GLN
q 179 ASN
q 196 GLN
s 196 GLN
t 196 GLN
v 96 ASN
w 179 ASN
w 196 GLN
Total number of N/Q/H flips: 46
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3251 r_free = 0.3251 target = 0.116080 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.2980 r_free = 0.2980 target = 0.096512 restraints weight = 75818.323|
|-----------------------------------------------------------------------------|
r_work (start): 0.2970 rms_B_bonded: 1.50
r_work: 0.2830 rms_B_bonded: 2.11 restraints_weight: 0.5000
r_work: 0.2683 rms_B_bonded: 3.51 restraints_weight: 0.2500
r_work (final): 0.2683
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8562
moved from start: 0.2706
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.002 0.021 70560 Z= 0.164
Angle : 0.405 4.928 95640 Z= 0.223
Chirality : 0.046 0.133 11220
Planarity : 0.004 0.037 12480
Dihedral : 4.749 85.653 10116
Min Nonbonded Distance : 2.589
Molprobity Statistics.
All-atom Clashscore : 4.80
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.60 %
Favored : 98.40 %
Rotamer:
Outliers : 3.14 %
Allowed : 13.78 %
Favored : 83.08 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 0.91 (0.09), residues: 9300
helix: 1.77 (0.08), residues: 4500
sheet: -1.93 (0.10), residues: 2280
loop : 1.35 (0.13), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.002 0.001 TRP F 125
HIS 0.003 0.001 HIS c 146
PHE 0.006 0.001 PHE 0 95
TYR 0.007 0.001 TYR o 114
ARG 0.003 0.000 ARG r 94
*********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
2030 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 224
poor density : 1806
time to evaluate : 5.856
Fit side-chains
REVERT: B 74 ARG cc_start: 0.8809 (ttm170) cc_final: 0.8571 (ttm170)
REVERT: B 112 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8357 (tptp)
REVERT: B 211 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8142 (mt-10)
REVERT: B 218 GLU cc_start: 0.8695 (tt0) cc_final: 0.8474 (tt0)
REVERT: B 228 GLN cc_start: 0.6192 (OUTLIER) cc_final: 0.5752 (mt0)
REVERT: C 105 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8396 (mm-30)
REVERT: C 144 LYS cc_start: 0.8857 (mtmm) cc_final: 0.8462 (mtmm)
REVERT: C 192 GLU cc_start: 0.8811 (OUTLIER) cc_final: 0.8489 (mm-30)
REVERT: D 105 GLU cc_start: 0.8658 (mm-30) cc_final: 0.8404 (mm-30)
REVERT: D 144 LYS cc_start: 0.8858 (mtmm) cc_final: 0.8457 (mtmm)
REVERT: D 192 GLU cc_start: 0.8836 (OUTLIER) cc_final: 0.8541 (mm-30)
REVERT: E 105 GLU cc_start: 0.8399 (OUTLIER) cc_final: 0.7910 (mp0)
REVERT: E 131 GLU cc_start: 0.8568 (mp0) cc_final: 0.8152 (mm-30)
REVERT: E 167 ASN cc_start: 0.8543 (m110) cc_final: 0.8132 (m110)
REVERT: E 175 SER cc_start: 0.8863 (m) cc_final: 0.8636 (t)
REVERT: E 211 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8280 (mt-10)
REVERT: F 105 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8128 (mp0)
REVERT: F 131 GLU cc_start: 0.8567 (mp0) cc_final: 0.8234 (mp0)
REVERT: F 196 GLN cc_start: 0.8577 (mt0) cc_final: 0.8280 (mt0)
REVERT: F 219 MET cc_start: 0.9096 (mmm) cc_final: 0.8874 (mmp)
REVERT: G 74 ARG cc_start: 0.8807 (ttm170) cc_final: 0.8569 (ttm170)
REVERT: G 112 LYS cc_start: 0.8812 (OUTLIER) cc_final: 0.8368 (tptp)
REVERT: G 211 GLU cc_start: 0.8514 (mt-10) cc_final: 0.8186 (mt-10)
REVERT: G 218 GLU cc_start: 0.8715 (tt0) cc_final: 0.8487 (tt0)
REVERT: G 228 GLN cc_start: 0.6172 (OUTLIER) cc_final: 0.5735 (mt0)
REVERT: H 105 GLU cc_start: 0.8416 (OUTLIER) cc_final: 0.7931 (mp0)
REVERT: H 131 GLU cc_start: 0.8574 (mp0) cc_final: 0.8158 (mm-30)
REVERT: H 167 ASN cc_start: 0.8524 (m-40) cc_final: 0.8139 (m110)
REVERT: H 175 SER cc_start: 0.8842 (m) cc_final: 0.8622 (t)
REVERT: H 211 GLU cc_start: 0.8585 (mt-10) cc_final: 0.8296 (mt-10)
REVERT: I 74 ARG cc_start: 0.8815 (ttm170) cc_final: 0.8578 (ttm170)
REVERT: I 112 LYS cc_start: 0.8744 (OUTLIER) cc_final: 0.8287 (tptp)
REVERT: I 211 GLU cc_start: 0.8452 (mt-10) cc_final: 0.8136 (mt-10)
REVERT: I 228 GLN cc_start: 0.6164 (OUTLIER) cc_final: 0.5738 (mt0)
REVERT: J 105 GLU cc_start: 0.8638 (mm-30) cc_final: 0.8390 (mm-30)
REVERT: J 144 LYS cc_start: 0.8850 (mtmm) cc_final: 0.8460 (mtmm)
REVERT: J 192 GLU cc_start: 0.8815 (OUTLIER) cc_final: 0.8496 (mm-30)
REVERT: K 105 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.8121 (mp0)
REVERT: K 131 GLU cc_start: 0.8566 (mp0) cc_final: 0.8231 (mp0)
REVERT: K 196 GLN cc_start: 0.8569 (mt0) cc_final: 0.8272 (mt0)
REVERT: L 105 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7925 (mp0)
REVERT: L 131 GLU cc_start: 0.8587 (mp0) cc_final: 0.8171 (mm-30)
REVERT: L 167 ASN cc_start: 0.8560 (m110) cc_final: 0.8146 (m110)
REVERT: L 175 SER cc_start: 0.8853 (m) cc_final: 0.8643 (t)
REVERT: L 211 GLU cc_start: 0.8580 (mt-10) cc_final: 0.8283 (mt-10)
REVERT: M 105 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.8134 (mp0)
REVERT: M 131 GLU cc_start: 0.8776 (mp0) cc_final: 0.8459 (mp0)
REVERT: M 196 GLN cc_start: 0.8568 (mt0) cc_final: 0.8272 (mt0)
REVERT: N 105 GLU cc_start: 0.8418 (OUTLIER) cc_final: 0.7926 (mp0)
REVERT: N 131 GLU cc_start: 0.8575 (mp0) cc_final: 0.8160 (mm-30)
REVERT: N 167 ASN cc_start: 0.8572 (m110) cc_final: 0.8161 (m110)
REVERT: N 175 SER cc_start: 0.8857 (m) cc_final: 0.8638 (t)
REVERT: N 211 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8269 (mt-10)
REVERT: O 105 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8133 (mp0)
REVERT: O 131 GLU cc_start: 0.8562 (mp0) cc_final: 0.8231 (mp0)
REVERT: O 196 GLN cc_start: 0.8567 (mt0) cc_final: 0.8271 (mt0)
REVERT: P 74 ARG cc_start: 0.8792 (ttm170) cc_final: 0.8541 (ttm170)
REVERT: P 112 LYS cc_start: 0.8754 (OUTLIER) cc_final: 0.8298 (tptp)
REVERT: P 211 GLU cc_start: 0.8497 (mt-10) cc_final: 0.8160 (mt-10)
REVERT: P 218 GLU cc_start: 0.8697 (tt0) cc_final: 0.8467 (tt0)
REVERT: P 228 GLN cc_start: 0.6167 (OUTLIER) cc_final: 0.5735 (mt0)
REVERT: Q 105 GLU cc_start: 0.8378 (OUTLIER) cc_final: 0.8139 (mp0)
REVERT: Q 131 GLU cc_start: 0.8573 (mp0) cc_final: 0.8245 (mp0)
REVERT: Q 196 GLN cc_start: 0.8564 (mt0) cc_final: 0.8267 (mt0)
REVERT: R 105 GLU cc_start: 0.8397 (OUTLIER) cc_final: 0.7910 (mp0)
REVERT: R 131 GLU cc_start: 0.8571 (mp0) cc_final: 0.8155 (mm-30)
REVERT: R 167 ASN cc_start: 0.8523 (m-40) cc_final: 0.8150 (m110)
REVERT: R 175 SER cc_start: 0.8856 (m) cc_final: 0.8637 (t)
REVERT: R 211 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8260 (mt-10)
REVERT: S 105 GLU cc_start: 0.8652 (mm-30) cc_final: 0.8398 (mm-30)
REVERT: S 144 LYS cc_start: 0.8861 (mtmm) cc_final: 0.8465 (mtmm)
REVERT: S 192 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8521 (mm-30)
REVERT: T 105 GLU cc_start: 0.8644 (mm-30) cc_final: 0.8391 (mm-30)
REVERT: T 144 LYS cc_start: 0.8862 (mtmm) cc_final: 0.8468 (mtmm)
REVERT: T 192 GLU cc_start: 0.8840 (OUTLIER) cc_final: 0.8525 (mm-30)
REVERT: U 105 GLU cc_start: 0.8355 (OUTLIER) cc_final: 0.8115 (mp0)
REVERT: U 131 GLU cc_start: 0.8562 (mp0) cc_final: 0.8231 (mp0)
REVERT: U 196 GLN cc_start: 0.8570 (mt0) cc_final: 0.8274 (mt0)
REVERT: V 105 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.7928 (mp0)
REVERT: V 131 GLU cc_start: 0.8568 (mp0) cc_final: 0.8152 (mm-30)
REVERT: V 167 ASN cc_start: 0.8558 (m110) cc_final: 0.8144 (m110)
REVERT: V 175 SER cc_start: 0.8857 (m) cc_final: 0.8630 (t)
REVERT: V 211 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8265 (mt-10)
REVERT: W 74 ARG cc_start: 0.8800 (ttm170) cc_final: 0.8545 (ttm170)
REVERT: W 112 LYS cc_start: 0.8748 (OUTLIER) cc_final: 0.8296 (tptp)
REVERT: W 211 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8165 (mt-10)
REVERT: W 218 GLU cc_start: 0.8692 (tt0) cc_final: 0.8462 (tt0)
REVERT: W 228 GLN cc_start: 0.6152 (OUTLIER) cc_final: 0.5722 (mt0)
REVERT: X 74 ARG cc_start: 0.8810 (ttm170) cc_final: 0.8567 (ttm170)
REVERT: X 112 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8355 (tptp)
REVERT: X 211 GLU cc_start: 0.8512 (mt-10) cc_final: 0.8187 (mt-10)
REVERT: X 218 GLU cc_start: 0.8696 (tt0) cc_final: 0.8468 (tt0)
REVERT: X 228 GLN cc_start: 0.6183 (OUTLIER) cc_final: 0.5755 (mt0)
REVERT: Y 105 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8401 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8847 (mtmm) cc_final: 0.8457 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8807 (OUTLIER) cc_final: 0.8486 (mm-30)
REVERT: 3 105 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.8144 (mp0)
REVERT: 3 131 GLU cc_start: 0.8531 (mp0) cc_final: 0.8189 (mp0)
REVERT: 3 196 GLN cc_start: 0.8578 (mt0) cc_final: 0.8280 (mt0)
REVERT: 4 74 ARG cc_start: 0.8794 (ttm170) cc_final: 0.8556 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8758 (OUTLIER) cc_final: 0.8310 (tptp)
REVERT: 4 211 GLU cc_start: 0.8459 (mt-10) cc_final: 0.8151 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6164 (OUTLIER) cc_final: 0.5736 (mt0)
REVERT: 5 105 GLU cc_start: 0.8644 (mm-30) cc_final: 0.8395 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8856 (mtmm) cc_final: 0.8462 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8808 (OUTLIER) cc_final: 0.8483 (mm-30)
REVERT: 6 105 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7925 (mp0)
REVERT: 6 131 GLU cc_start: 0.8572 (mp0) cc_final: 0.8165 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8549 (m110) cc_final: 0.8139 (m110)
REVERT: 6 175 SER cc_start: 0.8861 (m) cc_final: 0.8639 (t)
REVERT: 6 211 GLU cc_start: 0.8563 (mt-10) cc_final: 0.8259 (mt-10)
REVERT: 6 218 GLU cc_start: 0.8679 (OUTLIER) cc_final: 0.7894 (mt-10)
REVERT: 7 105 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8148 (mp0)
REVERT: 7 131 GLU cc_start: 0.8761 (mp0) cc_final: 0.8442 (mp0)
REVERT: 7 196 GLN cc_start: 0.8578 (mt0) cc_final: 0.8279 (mt0)
REVERT: 7 219 MET cc_start: 0.9077 (mmm) cc_final: 0.8852 (mmp)
REVERT: 8 105 GLU cc_start: 0.8417 (OUTLIER) cc_final: 0.7938 (mp0)
REVERT: 8 131 GLU cc_start: 0.8569 (mp0) cc_final: 0.8154 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8526 (m-40) cc_final: 0.8154 (m110)
REVERT: 8 175 SER cc_start: 0.8859 (m) cc_final: 0.8642 (t)
REVERT: 8 211 GLU cc_start: 0.8556 (mt-10) cc_final: 0.8254 (mt-10)
REVERT: 9 105 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.8115 (mp0)
REVERT: 9 131 GLU cc_start: 0.8526 (mp0) cc_final: 0.8177 (mp0)
REVERT: 9 196 GLN cc_start: 0.8573 (mt0) cc_final: 0.8280 (mt0)
REVERT: a 105 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8401 (mm-30)
REVERT: a 144 LYS cc_start: 0.8866 (mtmm) cc_final: 0.8471 (mtmm)
REVERT: a 192 GLU cc_start: 0.8827 (OUTLIER) cc_final: 0.8513 (mm-30)
REVERT: b 74 ARG cc_start: 0.8809 (ttm170) cc_final: 0.8565 (ttm170)
REVERT: b 112 LYS cc_start: 0.8754 (OUTLIER) cc_final: 0.8301 (tptp)
REVERT: b 211 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8156 (mt-10)
REVERT: b 228 GLN cc_start: 0.6149 (OUTLIER) cc_final: 0.5722 (mt0)
REVERT: c 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7911 (mp0)
REVERT: c 131 GLU cc_start: 0.8568 (mp0) cc_final: 0.8164 (mm-30)
REVERT: c 167 ASN cc_start: 0.8508 (m110) cc_final: 0.8107 (m110)
REVERT: c 175 SER cc_start: 0.8853 (m) cc_final: 0.8627 (t)
REVERT: c 211 GLU cc_start: 0.8530 (mt-10) cc_final: 0.8250 (mt-10)
REVERT: h 74 ARG cc_start: 0.8797 (ttm170) cc_final: 0.8558 (ttm170)
REVERT: h 112 LYS cc_start: 0.8747 (OUTLIER) cc_final: 0.8288 (tptp)
REVERT: h 211 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8140 (mt-10)
REVERT: h 228 GLN cc_start: 0.6169 (OUTLIER) cc_final: 0.5741 (mt0)
REVERT: i 105 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8403 (mm-30)
REVERT: i 144 LYS cc_start: 0.8862 (mtmm) cc_final: 0.8468 (mtmm)
REVERT: i 192 GLU cc_start: 0.8844 (OUTLIER) cc_final: 0.8552 (mm-30)
REVERT: j 105 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8389 (mm-30)
REVERT: j 144 LYS cc_start: 0.8859 (mtmm) cc_final: 0.8471 (mtmm)
REVERT: j 192 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8492 (mm-30)
REVERT: k 74 ARG cc_start: 0.8810 (ttm170) cc_final: 0.8580 (ttm170)
REVERT: k 112 LYS cc_start: 0.8762 (OUTLIER) cc_final: 0.8316 (tptp)
REVERT: k 211 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8153 (mt-10)
REVERT: k 228 GLN cc_start: 0.6169 (OUTLIER) cc_final: 0.5738 (mt0)
REVERT: l 74 ARG cc_start: 0.8791 (ttm170) cc_final: 0.8546 (ttm170)
REVERT: l 112 LYS cc_start: 0.8748 (OUTLIER) cc_final: 0.8295 (tptp)
REVERT: l 211 GLU cc_start: 0.8437 (mt-10) cc_final: 0.8113 (mt-10)
REVERT: l 228 GLN cc_start: 0.6154 (OUTLIER) cc_final: 0.5728 (mt0)
REVERT: m 105 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8398 (mm-30)
REVERT: m 144 LYS cc_start: 0.8859 (mtmm) cc_final: 0.8466 (mtmm)
REVERT: m 192 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8509 (mm-30)
REVERT: o 105 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7927 (mp0)
REVERT: o 131 GLU cc_start: 0.8570 (mp0) cc_final: 0.8160 (mm-30)
REVERT: o 167 ASN cc_start: 0.8475 (m-40) cc_final: 0.8110 (m110)
REVERT: o 175 SER cc_start: 0.8848 (m) cc_final: 0.8623 (t)
REVERT: o 211 GLU cc_start: 0.8551 (mt-10) cc_final: 0.8249 (mt-10)
REVERT: p 105 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8131 (mp0)
REVERT: p 131 GLU cc_start: 0.8758 (mp0) cc_final: 0.8443 (mp0)
REVERT: p 196 GLN cc_start: 0.8576 (mt0) cc_final: 0.8280 (mt0)
REVERT: p 219 MET cc_start: 0.9090 (mmm) cc_final: 0.8871 (mmp)
REVERT: q 105 GLU cc_start: 0.8416 (OUTLIER) cc_final: 0.7928 (mp0)
REVERT: q 131 GLU cc_start: 0.8581 (mp0) cc_final: 0.8172 (mm-30)
REVERT: q 167 ASN cc_start: 0.8503 (m-40) cc_final: 0.8130 (m110)
REVERT: q 175 SER cc_start: 0.8865 (m) cc_final: 0.8644 (t)
REVERT: q 211 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8277 (mt-10)
REVERT: r 105 GLU cc_start: 0.8355 (OUTLIER) cc_final: 0.8115 (mp0)
REVERT: r 131 GLU cc_start: 0.8521 (mp0) cc_final: 0.8171 (mp0)
REVERT: r 196 GLN cc_start: 0.8575 (mt0) cc_final: 0.8280 (mt0)
REVERT: r 219 MET cc_start: 0.9109 (mmm) cc_final: 0.8888 (mmp)
REVERT: u 74 ARG cc_start: 0.8816 (ttm170) cc_final: 0.8571 (ttm170)
REVERT: u 112 LYS cc_start: 0.8740 (OUTLIER) cc_final: 0.8285 (tptp)
REVERT: u 211 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8151 (mt-10)
REVERT: u 228 GLN cc_start: 0.6150 (OUTLIER) cc_final: 0.5729 (mt0)
REVERT: v 105 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8388 (mm-30)
REVERT: v 144 LYS cc_start: 0.8857 (mtmm) cc_final: 0.8466 (mtmm)
REVERT: v 192 GLU cc_start: 0.8809 (OUTLIER) cc_final: 0.8507 (mm-30)
REVERT: w 105 GLU cc_start: 0.8427 (OUTLIER) cc_final: 0.7945 (mp0)
REVERT: w 131 GLU cc_start: 0.8581 (mp0) cc_final: 0.8173 (mm-30)
REVERT: w 167 ASN cc_start: 0.8552 (m110) cc_final: 0.8127 (m110)
REVERT: w 175 SER cc_start: 0.8853 (m) cc_final: 0.8635 (t)
REVERT: w 211 GLU cc_start: 0.8569 (mt-10) cc_final: 0.8269 (mt-10)
REVERT: x 105 GLU cc_start: 0.8389 (OUTLIER) cc_final: 0.8147 (mp0)
REVERT: x 131 GLU cc_start: 0.8771 (mp0) cc_final: 0.8449 (mp0)
REVERT: x 196 GLN cc_start: 0.8581 (mt0) cc_final: 0.8281 (mt0)
REVERT: x 219 MET cc_start: 0.9100 (mmm) cc_final: 0.8877 (mmp)
outliers start: 224
outliers final: 112
residues processed: 1898
average time/residue: 1.7890
time to fit residues: 4258.8926
Evaluate side-chains
1935 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 173
poor density : 1762
time to evaluate : 5.865
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 193 ASP
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 192 GLU
Chi-restraints excluded: chain D residue 192 GLU
Chi-restraints excluded: chain E residue 92 VAL
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 112 LYS
Chi-restraints excluded: chain E residue 193 ASP
Chi-restraints excluded: chain F residue 92 VAL
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 190 THR
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 92 VAL
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 112 LYS
Chi-restraints excluded: chain H residue 193 ASP
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 193 ASP
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 192 GLU
Chi-restraints excluded: chain K residue 92 VAL
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 190 THR
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 92 VAL
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 112 LYS
Chi-restraints excluded: chain L residue 193 ASP
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 92 VAL
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 112 LYS
Chi-restraints excluded: chain N residue 193 ASP
Chi-restraints excluded: chain O residue 92 VAL
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 92 VAL
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain R residue 92 VAL
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 112 LYS
Chi-restraints excluded: chain R residue 193 ASP
Chi-restraints excluded: chain R residue 194 MET
Chi-restraints excluded: chain S residue 192 GLU
Chi-restraints excluded: chain T residue 192 GLU
Chi-restraints excluded: chain U residue 92 VAL
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 190 THR
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 92 VAL
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 112 LYS
Chi-restraints excluded: chain V residue 193 ASP
Chi-restraints excluded: chain V residue 194 MET
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 192 GLU
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain 0 residue 92 VAL
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 2 residue 92 VAL
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 193 ASP
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 192 GLU
Chi-restraints excluded: chain 6 residue 92 VAL
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 112 LYS
Chi-restraints excluded: chain 6 residue 193 ASP
Chi-restraints excluded: chain 6 residue 218 GLU
Chi-restraints excluded: chain 7 residue 92 VAL
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 190 THR
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 92 VAL
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 112 LYS
Chi-restraints excluded: chain 8 residue 193 ASP
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 190 THR
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain a residue 192 GLU
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 92 VAL
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 112 LYS
Chi-restraints excluded: chain c residue 193 ASP
Chi-restraints excluded: chain c residue 194 MET
Chi-restraints excluded: chain d residue 92 VAL
Chi-restraints excluded: chain e residue 92 VAL
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain g residue 92 VAL
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 193 ASP
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 192 GLU
Chi-restraints excluded: chain j residue 192 GLU
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 192 GLU
Chi-restraints excluded: chain n residue 92 VAL
Chi-restraints excluded: chain o residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 112 LYS
Chi-restraints excluded: chain o residue 193 ASP
Chi-restraints excluded: chain o residue 194 MET
Chi-restraints excluded: chain p residue 92 VAL
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 92 VAL
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 112 LYS
Chi-restraints excluded: chain q residue 193 ASP
Chi-restraints excluded: chain q residue 194 MET
Chi-restraints excluded: chain r residue 92 VAL
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain t residue 92 VAL
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 192 GLU
Chi-restraints excluded: chain w residue 92 VAL
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 112 LYS
Chi-restraints excluded: chain w residue 193 ASP
Chi-restraints excluded: chain w residue 194 MET
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 778 optimal weight: 9.9990
chunk 141 optimal weight: 2.9990
chunk 611 optimal weight: 7.9990
chunk 419 optimal weight: 7.9990
chunk 868 optimal weight: 7.9990
chunk 41 optimal weight: 0.0670
chunk 130 optimal weight: 0.8980
chunk 327 optimal weight: 2.9990
chunk 22 optimal weight: 8.9990
chunk 81 optimal weight: 0.0870
chunk 171 optimal weight: 0.8980
overall best weight: 0.9898
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
E 179 ASN
E 196 GLN
H 179 ASN
H 196 GLN
L 196 GLN
N 179 ASN
N 196 GLN
R 196 GLN
V 179 ASN
V 196 GLN
6 179 ASN
6 196 GLN
8 196 GLN
c 179 ASN
c 196 GLN
o 196 GLN
q 179 ASN
q 196 GLN
w 196 GLN
Total number of N/Q/H flips: 19
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3271 r_free = 0.3271 target = 0.117454 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3002 r_free = 0.3002 target = 0.098020 restraints weight = 75722.801|
|-----------------------------------------------------------------------------|
r_work (start): 0.2985 rms_B_bonded: 1.49
r_work: 0.2846 rms_B_bonded: 2.11 restraints_weight: 0.5000
r_work: 0.2698 rms_B_bonded: 3.50 restraints_weight: 0.2500
r_work (final): 0.2698
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8552
moved from start: 0.2710
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.002 0.021 70560 Z= 0.151
Angle : 0.398 5.133 95640 Z= 0.219
Chirality : 0.046 0.133 11220
Planarity : 0.003 0.042 12480
Dihedral : 4.611 83.137 10116
Min Nonbonded Distance : 2.587
Molprobity Statistics.
All-atom Clashscore : 5.03
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.34 %
Favored : 98.66 %
Rotamer:
Outliers : 2.69 %
Allowed : 14.61 %
Favored : 82.70 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 1.05 (0.09), residues: 9300
helix: 2.02 (0.08), residues: 4440
sheet: -1.89 (0.10), residues: 2280
loop : 1.18 (0.13), residues: 2580
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.004 0.001 TRP h 125
HIS 0.002 0.001 HIS c 146
PHE 0.006 0.001 PHE O 95
TYR 0.007 0.001 TYR T 114
ARG 0.003 0.000 ARG O 94
*********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
1991 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 192
poor density : 1799
time to evaluate : 5.876
Fit side-chains
REVERT: A 194 MET cc_start: 0.8725 (tpp) cc_final: 0.8507 (tpp)
REVERT: B 74 ARG cc_start: 0.8819 (ttm170) cc_final: 0.8555 (ttm170)
REVERT: B 112 LYS cc_start: 0.8752 (OUTLIER) cc_final: 0.8290 (tptp)
REVERT: B 211 GLU cc_start: 0.8481 (mt-10) cc_final: 0.8148 (mt-10)
REVERT: B 218 GLU cc_start: 0.8690 (tt0) cc_final: 0.8459 (tt0)
REVERT: B 228 GLN cc_start: 0.6198 (OUTLIER) cc_final: 0.5778 (mt0)
REVERT: C 105 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8399 (mm-30)
REVERT: C 144 LYS cc_start: 0.8836 (mtmm) cc_final: 0.8436 (mtmm)
REVERT: C 192 GLU cc_start: 0.8830 (OUTLIER) cc_final: 0.8528 (mm-30)
REVERT: D 105 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8401 (mm-30)
REVERT: D 144 LYS cc_start: 0.8833 (mtmm) cc_final: 0.8430 (mtmm)
REVERT: D 192 GLU cc_start: 0.8846 (OUTLIER) cc_final: 0.8549 (mm-30)
REVERT: E 105 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.7896 (mp0)
REVERT: E 131 GLU cc_start: 0.8577 (mp0) cc_final: 0.8123 (mm-30)
REVERT: E 167 ASN cc_start: 0.8532 (m110) cc_final: 0.8120 (m110)
REVERT: E 175 SER cc_start: 0.8863 (m) cc_final: 0.8648 (t)
REVERT: E 211 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8274 (mt-10)
REVERT: F 105 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.8136 (mp0)
REVERT: F 131 GLU cc_start: 0.8537 (mp0) cc_final: 0.8285 (mp0)
REVERT: F 196 GLN cc_start: 0.8575 (mt0) cc_final: 0.8285 (mt0)
REVERT: G 74 ARG cc_start: 0.8828 (ttm170) cc_final: 0.8567 (ttm170)
REVERT: G 112 LYS cc_start: 0.8759 (OUTLIER) cc_final: 0.8299 (tptp)
REVERT: G 211 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8166 (mt-10)
REVERT: G 218 GLU cc_start: 0.8711 (tt0) cc_final: 0.8473 (tt0)
REVERT: G 228 GLN cc_start: 0.6187 (OUTLIER) cc_final: 0.5773 (mt0)
REVERT: H 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7920 (mp0)
REVERT: H 131 GLU cc_start: 0.8584 (mp0) cc_final: 0.8132 (mm-30)
REVERT: H 167 ASN cc_start: 0.8498 (m-40) cc_final: 0.8132 (m110)
REVERT: H 175 SER cc_start: 0.8846 (m) cc_final: 0.8636 (t)
REVERT: H 211 GLU cc_start: 0.8605 (mt-10) cc_final: 0.8301 (mt-10)
REVERT: I 74 ARG cc_start: 0.8819 (ttm170) cc_final: 0.8564 (ttm170)
REVERT: I 112 LYS cc_start: 0.8737 (OUTLIER) cc_final: 0.8268 (tptp)
REVERT: I 211 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8172 (mt-10)
REVERT: I 228 GLN cc_start: 0.6174 (OUTLIER) cc_final: 0.5762 (mt0)
REVERT: J 105 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8391 (mm-30)
REVERT: J 144 LYS cc_start: 0.8838 (mtmm) cc_final: 0.8444 (mtmm)
REVERT: J 192 GLU cc_start: 0.8832 (OUTLIER) cc_final: 0.8529 (mm-30)
REVERT: K 105 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.8131 (mp0)
REVERT: K 131 GLU cc_start: 0.8536 (mp0) cc_final: 0.8282 (mp0)
REVERT: K 196 GLN cc_start: 0.8562 (mt0) cc_final: 0.8272 (mt0)
REVERT: L 105 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.7929 (mp0)
REVERT: L 131 GLU cc_start: 0.8585 (mp0) cc_final: 0.8125 (mm-30)
REVERT: L 167 ASN cc_start: 0.8543 (m110) cc_final: 0.8127 (m110)
REVERT: L 175 SER cc_start: 0.8854 (m) cc_final: 0.8653 (t)
REVERT: L 211 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8283 (mt-10)
REVERT: M 105 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.8135 (mp0)
REVERT: M 131 GLU cc_start: 0.8439 (mp0) cc_final: 0.8127 (mp0)
REVERT: M 196 GLN cc_start: 0.8570 (mt0) cc_final: 0.8283 (mt0)
REVERT: N 105 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.7903 (mp0)
REVERT: N 131 GLU cc_start: 0.8586 (mp0) cc_final: 0.8125 (mm-30)
REVERT: N 167 ASN cc_start: 0.8559 (m110) cc_final: 0.8151 (m110)
REVERT: N 175 SER cc_start: 0.8849 (m) cc_final: 0.8645 (t)
REVERT: N 211 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8303 (mt-10)
REVERT: O 105 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.8134 (mp0)
REVERT: O 131 GLU cc_start: 0.8538 (mp0) cc_final: 0.8288 (mp0)
REVERT: O 196 GLN cc_start: 0.8564 (mt0) cc_final: 0.8274 (mt0)
REVERT: P 74 ARG cc_start: 0.8795 (ttm170) cc_final: 0.8529 (ttm170)
REVERT: P 112 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8270 (tptp)
REVERT: P 211 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8122 (mt-10)
REVERT: P 218 GLU cc_start: 0.8688 (tt0) cc_final: 0.8443 (tt0)
REVERT: P 228 GLN cc_start: 0.6177 (OUTLIER) cc_final: 0.5764 (mt0)
REVERT: Q 105 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8154 (mp0)
REVERT: Q 131 GLU cc_start: 0.8547 (mp0) cc_final: 0.8295 (mp0)
REVERT: Q 196 GLN cc_start: 0.8565 (mt0) cc_final: 0.8273 (mt0)
REVERT: R 105 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.7903 (mp0)
REVERT: R 131 GLU cc_start: 0.8590 (mp0) cc_final: 0.8138 (mm-30)
REVERT: R 167 ASN cc_start: 0.8491 (m-40) cc_final: 0.8132 (m110)
REVERT: R 175 SER cc_start: 0.8846 (m) cc_final: 0.8631 (t)
REVERT: R 211 GLU cc_start: 0.8584 (mt-10) cc_final: 0.8276 (mt-10)
REVERT: S 105 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8399 (mm-30)
REVERT: S 144 LYS cc_start: 0.8838 (mtmm) cc_final: 0.8436 (mtmm)
REVERT: S 192 GLU cc_start: 0.8844 (OUTLIER) cc_final: 0.8547 (mm-30)
REVERT: T 105 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8390 (mm-30)
REVERT: T 144 LYS cc_start: 0.8848 (mtmm) cc_final: 0.8449 (mtmm)
REVERT: T 192 GLU cc_start: 0.8854 (OUTLIER) cc_final: 0.8560 (mm-30)
REVERT: T 195 ASP cc_start: 0.7420 (t70) cc_final: 0.7128 (t70)
REVERT: U 105 GLU cc_start: 0.8361 (OUTLIER) cc_final: 0.8120 (mp0)
REVERT: U 131 GLU cc_start: 0.8542 (mp0) cc_final: 0.8291 (mp0)
REVERT: U 196 GLN cc_start: 0.8562 (mt0) cc_final: 0.8270 (mt0)
REVERT: V 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7914 (mp0)
REVERT: V 131 GLU cc_start: 0.8591 (mp0) cc_final: 0.8135 (mm-30)
REVERT: V 167 ASN cc_start: 0.8542 (m110) cc_final: 0.8128 (m110)
REVERT: V 175 SER cc_start: 0.8856 (m) cc_final: 0.8638 (t)
REVERT: V 211 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8264 (mt-10)
REVERT: W 74 ARG cc_start: 0.8812 (ttm170) cc_final: 0.8541 (ttm170)
REVERT: W 112 LYS cc_start: 0.8724 (OUTLIER) cc_final: 0.8263 (tptp)
REVERT: W 211 GLU cc_start: 0.8479 (mt-10) cc_final: 0.8140 (mt-10)
REVERT: W 218 GLU cc_start: 0.8683 (tt0) cc_final: 0.8438 (tt0)
REVERT: W 228 GLN cc_start: 0.6164 (OUTLIER) cc_final: 0.5752 (mt0)
REVERT: X 74 ARG cc_start: 0.8807 (ttm170) cc_final: 0.8541 (ttm170)
REVERT: X 112 LYS cc_start: 0.8755 (OUTLIER) cc_final: 0.8292 (tptp)
REVERT: X 211 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8167 (mt-10)
REVERT: X 218 GLU cc_start: 0.8683 (tt0) cc_final: 0.8443 (tt0)
REVERT: X 228 GLN cc_start: 0.6190 (OUTLIER) cc_final: 0.5777 (mt0)
REVERT: Y 105 GLU cc_start: 0.8644 (mm-30) cc_final: 0.8400 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8846 (mtmm) cc_final: 0.8449 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8833 (OUTLIER) cc_final: 0.8533 (mm-30)
REVERT: Z 194 MET cc_start: 0.8724 (tpp) cc_final: 0.8504 (tpp)
REVERT: 1 194 MET cc_start: 0.8724 (tpp) cc_final: 0.8504 (tpp)
REVERT: 2 194 MET cc_start: 0.8727 (tpp) cc_final: 0.8509 (tpp)
REVERT: 3 105 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.8158 (mp0)
REVERT: 3 131 GLU cc_start: 0.8460 (mp0) cc_final: 0.8082 (mp0)
REVERT: 3 196 GLN cc_start: 0.8580 (mt0) cc_final: 0.8286 (mt0)
REVERT: 4 74 ARG cc_start: 0.8794 (ttm170) cc_final: 0.8541 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8754 (OUTLIER) cc_final: 0.8289 (tptp)
REVERT: 4 211 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8180 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6161 (OUTLIER) cc_final: 0.5750 (mt0)
REVERT: 5 105 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8385 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8449 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8823 (OUTLIER) cc_final: 0.8513 (mm-30)
REVERT: 5 195 ASP cc_start: 0.7424 (t70) cc_final: 0.7192 (t70)
REVERT: 6 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7916 (mp0)
REVERT: 6 131 GLU cc_start: 0.8582 (mp0) cc_final: 0.8136 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8544 (m110) cc_final: 0.8136 (m110)
REVERT: 6 175 SER cc_start: 0.8852 (m) cc_final: 0.8645 (t)
REVERT: 6 211 GLU cc_start: 0.8594 (mt-10) cc_final: 0.8277 (mt-10)
REVERT: 7 105 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.8149 (mp0)
REVERT: 7 131 GLU cc_start: 0.8421 (mp0) cc_final: 0.8110 (mp0)
REVERT: 7 196 GLN cc_start: 0.8581 (mt0) cc_final: 0.8286 (mt0)
REVERT: 8 105 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7937 (mp0)
REVERT: 8 131 GLU cc_start: 0.8584 (mp0) cc_final: 0.8130 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8500 (m-40) cc_final: 0.8151 (m110)
REVERT: 8 175 SER cc_start: 0.8850 (m) cc_final: 0.8643 (t)
REVERT: 8 211 GLU cc_start: 0.8586 (mt-10) cc_final: 0.8287 (mt-10)
REVERT: 9 105 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8126 (mp0)
REVERT: 9 131 GLU cc_start: 0.8449 (mp0) cc_final: 0.8061 (mp0)
REVERT: 9 196 GLN cc_start: 0.8574 (mt0) cc_final: 0.8284 (mt0)
REVERT: a 105 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8402 (mm-30)
REVERT: a 144 LYS cc_start: 0.8844 (mtmm) cc_final: 0.8444 (mtmm)
REVERT: a 192 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8542 (mm-30)
REVERT: a 195 ASP cc_start: 0.7409 (t70) cc_final: 0.7117 (t70)
REVERT: b 74 ARG cc_start: 0.8810 (ttm170) cc_final: 0.8549 (ttm170)
REVERT: b 112 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8269 (tptp)
REVERT: b 211 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8175 (mt-10)
REVERT: b 228 GLN cc_start: 0.6148 (OUTLIER) cc_final: 0.5748 (mt0)
REVERT: c 105 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.7927 (mp0)
REVERT: c 131 GLU cc_start: 0.8585 (mp0) cc_final: 0.8138 (mm-30)
REVERT: c 167 ASN cc_start: 0.8538 (m110) cc_final: 0.8128 (m110)
REVERT: c 175 SER cc_start: 0.8857 (m) cc_final: 0.8646 (t)
REVERT: c 211 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8258 (mt-10)
REVERT: d 194 MET cc_start: 0.8736 (tpp) cc_final: 0.8517 (tpp)
REVERT: f 194 MET cc_start: 0.8726 (tpp) cc_final: 0.8504 (tpp)
REVERT: g 194 MET cc_start: 0.8739 (tpp) cc_final: 0.8524 (tpp)
REVERT: h 74 ARG cc_start: 0.8812 (ttm170) cc_final: 0.8555 (ttm170)
REVERT: h 112 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8259 (tptp)
REVERT: h 211 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8189 (mt-10)
REVERT: h 228 GLN cc_start: 0.6166 (OUTLIER) cc_final: 0.5756 (mt0)
REVERT: i 105 GLU cc_start: 0.8652 (mm-30) cc_final: 0.8405 (mm-30)
REVERT: i 144 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8445 (mtmm)
REVERT: i 192 GLU cc_start: 0.8851 (OUTLIER) cc_final: 0.8553 (mm-30)
REVERT: j 105 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8392 (mm-30)
REVERT: j 144 LYS cc_start: 0.8844 (mtmm) cc_final: 0.8450 (mtmm)
REVERT: j 192 GLU cc_start: 0.8826 (OUTLIER) cc_final: 0.8519 (mm-30)
REVERT: k 74 ARG cc_start: 0.8812 (ttm170) cc_final: 0.8560 (ttm170)
REVERT: k 112 LYS cc_start: 0.8762 (OUTLIER) cc_final: 0.8301 (tptp)
REVERT: k 211 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8191 (mt-10)
REVERT: k 228 GLN cc_start: 0.6166 (OUTLIER) cc_final: 0.5760 (mt0)
REVERT: l 74 ARG cc_start: 0.8794 (ttm170) cc_final: 0.8544 (ttm170)
REVERT: l 112 LYS cc_start: 0.8738 (OUTLIER) cc_final: 0.8272 (tptp)
REVERT: l 211 GLU cc_start: 0.8448 (mt-10) cc_final: 0.8147 (mt-10)
REVERT: l 228 GLN cc_start: 0.6171 (OUTLIER) cc_final: 0.5773 (mt0)
REVERT: m 105 GLU cc_start: 0.8638 (mm-30) cc_final: 0.8389 (mm-30)
REVERT: m 144 LYS cc_start: 0.8851 (mtmm) cc_final: 0.8453 (mtmm)
REVERT: m 192 GLU cc_start: 0.8825 (OUTLIER) cc_final: 0.8515 (mm-30)
REVERT: n 194 MET cc_start: 0.8738 (tpp) cc_final: 0.8523 (tpp)
REVERT: o 105 GLU cc_start: 0.8401 (OUTLIER) cc_final: 0.7924 (mp0)
REVERT: o 131 GLU cc_start: 0.8586 (mp0) cc_final: 0.8135 (mm-30)
REVERT: o 167 ASN cc_start: 0.8487 (m-40) cc_final: 0.8135 (m110)
REVERT: o 175 SER cc_start: 0.8853 (m) cc_final: 0.8641 (t)
REVERT: o 211 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8276 (mt-10)
REVERT: p 105 GLU cc_start: 0.8386 (OUTLIER) cc_final: 0.8145 (mp0)
REVERT: p 131 GLU cc_start: 0.8418 (mp0) cc_final: 0.8113 (mp0)
REVERT: p 196 GLN cc_start: 0.8583 (mt0) cc_final: 0.8294 (mt0)
REVERT: q 105 GLU cc_start: 0.8405 (OUTLIER) cc_final: 0.7923 (mp0)
REVERT: q 131 GLU cc_start: 0.8596 (mp0) cc_final: 0.8145 (mm-30)
REVERT: q 167 ASN cc_start: 0.8508 (m-40) cc_final: 0.8141 (m110)
REVERT: q 175 SER cc_start: 0.8856 (m) cc_final: 0.8646 (t)
REVERT: q 211 GLU cc_start: 0.8574 (mt-10) cc_final: 0.8270 (mt-10)
REVERT: r 105 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.8130 (mp0)
REVERT: r 131 GLU cc_start: 0.8455 (mp0) cc_final: 0.8083 (mp0)
REVERT: r 196 GLN cc_start: 0.8583 (mt0) cc_final: 0.8294 (mt0)
REVERT: s 194 MET cc_start: 0.8725 (tpp) cc_final: 0.8507 (tpp)
REVERT: t 194 MET cc_start: 0.8715 (tpp) cc_final: 0.8496 (tpp)
REVERT: u 74 ARG cc_start: 0.8818 (ttm170) cc_final: 0.8564 (ttm170)
REVERT: u 112 LYS cc_start: 0.8747 (OUTLIER) cc_final: 0.8281 (tptp)
REVERT: u 211 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8191 (mt-10)
REVERT: u 228 GLN cc_start: 0.6148 (OUTLIER) cc_final: 0.5745 (mt0)
REVERT: v 105 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8394 (mm-30)
REVERT: v 144 LYS cc_start: 0.8858 (mtmm) cc_final: 0.8464 (mtmm)
REVERT: v 192 GLU cc_start: 0.8828 (OUTLIER) cc_final: 0.8520 (mm-30)
REVERT: w 105 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.7937 (mp0)
REVERT: w 131 GLU cc_start: 0.8592 (mp0) cc_final: 0.8140 (mm-30)
REVERT: w 167 ASN cc_start: 0.8533 (m110) cc_final: 0.8113 (m110)
REVERT: w 175 SER cc_start: 0.8855 (m) cc_final: 0.8645 (t)
REVERT: w 211 GLU cc_start: 0.8588 (mt-10) cc_final: 0.8288 (mt-10)
REVERT: x 105 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.8156 (mp0)
REVERT: x 131 GLU cc_start: 0.8422 (mp0) cc_final: 0.8109 (mp0)
REVERT: x 196 GLN cc_start: 0.8590 (mt0) cc_final: 0.8297 (mt0)
outliers start: 192
outliers final: 92
residues processed: 1880
average time/residue: 1.8439
time to fit residues: 4362.0963
Evaluate side-chains
1871 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 152
poor density : 1719
time to evaluate : 5.803
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 193 ASP
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 192 GLU
Chi-restraints excluded: chain D residue 192 GLU
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 193 ASP
Chi-restraints excluded: chain E residue 221 SER
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 193 ASP
Chi-restraints excluded: chain H residue 221 SER
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 193 ASP
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 192 GLU
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 112 LYS
Chi-restraints excluded: chain L residue 193 ASP
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 190 THR
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 193 ASP
Chi-restraints excluded: chain N residue 221 SER
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 190 THR
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 190 THR
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 193 ASP
Chi-restraints excluded: chain R residue 194 MET
Chi-restraints excluded: chain S residue 192 GLU
Chi-restraints excluded: chain T residue 192 GLU
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 193 ASP
Chi-restraints excluded: chain V residue 194 MET
Chi-restraints excluded: chain V residue 221 SER
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 192 GLU
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain 0 residue 92 VAL
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 2 residue 92 VAL
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 190 THR
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 193 ASP
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 192 GLU
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 193 ASP
Chi-restraints excluded: chain 6 residue 221 SER
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 112 LYS
Chi-restraints excluded: chain 8 residue 193 ASP
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain a residue 192 GLU
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 193 ASP
Chi-restraints excluded: chain c residue 194 MET
Chi-restraints excluded: chain c residue 221 SER
Chi-restraints excluded: chain d residue 92 VAL
Chi-restraints excluded: chain e residue 92 VAL
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain g residue 92 VAL
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 193 ASP
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 192 GLU
Chi-restraints excluded: chain j residue 159 THR
Chi-restraints excluded: chain j residue 192 GLU
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 192 GLU
Chi-restraints excluded: chain n residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 193 ASP
Chi-restraints excluded: chain o residue 194 MET
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 190 THR
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 193 ASP
Chi-restraints excluded: chain q residue 194 MET
Chi-restraints excluded: chain q residue 221 SER
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 190 THR
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain t residue 92 VAL
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 192 GLU
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 193 ASP
Chi-restraints excluded: chain w residue 194 MET
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 190 THR
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 475 optimal weight: 2.9990
chunk 74 optimal weight: 3.9990
chunk 860 optimal weight: 3.9990
chunk 851 optimal weight: 3.9990
chunk 574 optimal weight: 3.9990
chunk 247 optimal weight: 1.9990
chunk 166 optimal weight: 3.9990
chunk 98 optimal weight: 9.9990
chunk 692 optimal weight: 0.6980
chunk 757 optimal weight: 2.9990
chunk 561 optimal weight: 3.9990
overall best weight: 2.5388
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
E 196 GLN
H 196 GLN
L 196 GLN
N 167 ASN
N 196 GLN
R 196 GLN
V 167 ASN
V 196 GLN
6 196 GLN
8 196 GLN
c 196 GLN
o 196 GLN
q 196 GLN
w 196 GLN
Total number of N/Q/H flips: 14
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3220 r_free = 0.3220 target = 0.113735 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.2943 r_free = 0.2943 target = 0.094007 restraints weight = 76236.580|
|-----------------------------------------------------------------------------|
r_work (start): 0.2937 rms_B_bonded: 1.52
r_work: 0.2796 rms_B_bonded: 2.12 restraints_weight: 0.5000
r_work: 0.2646 rms_B_bonded: 3.51 restraints_weight: 0.2500
r_work (final): 0.2646
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8575
moved from start: 0.2794
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.004 0.033 70560 Z= 0.293
Angle : 0.490 6.839 95640 Z= 0.263
Chirality : 0.050 0.138 11220
Planarity : 0.004 0.038 12480
Dihedral : 5.032 86.433 10116
Min Nonbonded Distance : 2.553
Molprobity Statistics.
All-atom Clashscore : 5.64
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.53 %
Favored : 98.47 %
Rotamer:
Outliers : 3.24 %
Allowed : 14.85 %
Favored : 81.92 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 0.76 (0.09), residues: 9300
helix: 1.55 (0.08), residues: 4500
sheet: -1.93 (0.10), residues: 2280
loop : 1.42 (0.13), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.008 0.002 TRP o 125
HIS 0.005 0.001 HIS 8 146
PHE 0.012 0.002 PHE Q 95
TYR 0.009 0.002 TYR g 114
ARG 0.006 0.001 ARG r 94
*********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
1991 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 231
poor density : 1760
time to evaluate : 5.893
Fit side-chains
REVERT: B 74 ARG cc_start: 0.8807 (ttm170) cc_final: 0.8585 (ttm170)
REVERT: B 112 LYS cc_start: 0.8827 (OUTLIER) cc_final: 0.8377 (tptp)
REVERT: B 211 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8264 (mt-10)
REVERT: B 218 GLU cc_start: 0.8720 (OUTLIER) cc_final: 0.8480 (tt0)
REVERT: B 228 GLN cc_start: 0.6143 (OUTLIER) cc_final: 0.5724 (mt0)
REVERT: C 105 GLU cc_start: 0.8595 (mm-30) cc_final: 0.8379 (mm-30)
REVERT: C 144 LYS cc_start: 0.8917 (mtmm) cc_final: 0.8504 (mtmm)
REVERT: C 192 GLU cc_start: 0.8861 (OUTLIER) cc_final: 0.8512 (mm-30)
REVERT: C 195 ASP cc_start: 0.7532 (t70) cc_final: 0.7238 (t70)
REVERT: D 105 GLU cc_start: 0.8602 (mm-30) cc_final: 0.8386 (mm-30)
REVERT: D 144 LYS cc_start: 0.8922 (mtmm) cc_final: 0.8510 (mtmm)
REVERT: D 192 GLU cc_start: 0.8886 (OUTLIER) cc_final: 0.8538 (mm-30)
REVERT: D 195 ASP cc_start: 0.7521 (t70) cc_final: 0.7226 (t70)
REVERT: E 105 GLU cc_start: 0.8416 (OUTLIER) cc_final: 0.7975 (mp0)
REVERT: E 131 GLU cc_start: 0.8597 (mp0) cc_final: 0.8211 (mm-30)
REVERT: E 167 ASN cc_start: 0.8506 (m110) cc_final: 0.8100 (m110)
REVERT: E 175 SER cc_start: 0.8870 (m) cc_final: 0.8581 (t)
REVERT: E 204 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.8109 (mmpt)
REVERT: E 211 GLU cc_start: 0.8620 (mt-10) cc_final: 0.8315 (mt-10)
REVERT: F 105 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8125 (mp0)
REVERT: F 131 GLU cc_start: 0.8614 (mp0) cc_final: 0.8304 (mp0)
REVERT: F 192 GLU cc_start: 0.8729 (OUTLIER) cc_final: 0.8176 (mp0)
REVERT: F 196 GLN cc_start: 0.8732 (mt0) cc_final: 0.8422 (mt0)
REVERT: G 74 ARG cc_start: 0.8812 (ttm170) cc_final: 0.8589 (ttm170)
REVERT: G 112 LYS cc_start: 0.8804 (OUTLIER) cc_final: 0.8355 (tptp)
REVERT: G 211 GLU cc_start: 0.8564 (mt-10) cc_final: 0.8276 (mt-10)
REVERT: G 218 GLU cc_start: 0.8733 (OUTLIER) cc_final: 0.8488 (tt0)
REVERT: G 228 GLN cc_start: 0.6134 (OUTLIER) cc_final: 0.5716 (mt0)
REVERT: H 105 GLU cc_start: 0.8436 (OUTLIER) cc_final: 0.7998 (mp0)
REVERT: H 131 GLU cc_start: 0.8610 (mp0) cc_final: 0.8205 (mm-30)
REVERT: H 167 ASN cc_start: 0.8447 (m-40) cc_final: 0.8060 (m110)
REVERT: H 175 SER cc_start: 0.8858 (m) cc_final: 0.8569 (t)
REVERT: H 204 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.8113 (mmpt)
REVERT: H 211 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8364 (mt-10)
REVERT: H 218 GLU cc_start: 0.8704 (OUTLIER) cc_final: 0.7945 (mt-10)
REVERT: I 74 ARG cc_start: 0.8824 (ttm170) cc_final: 0.8603 (ttm170)
REVERT: I 112 LYS cc_start: 0.8802 (OUTLIER) cc_final: 0.8351 (tptp)
REVERT: I 211 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8221 (mt-10)
REVERT: I 228 GLN cc_start: 0.6119 (OUTLIER) cc_final: 0.5726 (mt0)
REVERT: J 105 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8373 (mm-30)
REVERT: J 144 LYS cc_start: 0.8915 (mtmm) cc_final: 0.8507 (mtmm)
REVERT: J 192 GLU cc_start: 0.8873 (OUTLIER) cc_final: 0.8528 (mm-30)
REVERT: J 195 ASP cc_start: 0.7520 (t70) cc_final: 0.7230 (t70)
REVERT: K 105 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.8133 (mp0)
REVERT: K 131 GLU cc_start: 0.8618 (mp0) cc_final: 0.8308 (mp0)
REVERT: K 192 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.8197 (mp0)
REVERT: K 196 GLN cc_start: 0.8736 (mt0) cc_final: 0.8430 (mt0)
REVERT: K 218 GLU cc_start: 0.8694 (OUTLIER) cc_final: 0.8386 (tt0)
REVERT: L 105 GLU cc_start: 0.8434 (OUTLIER) cc_final: 0.7997 (mp0)
REVERT: L 131 GLU cc_start: 0.8613 (mp0) cc_final: 0.8208 (mm-30)
REVERT: L 167 ASN cc_start: 0.8500 (m110) cc_final: 0.8087 (m110)
REVERT: L 175 SER cc_start: 0.8864 (m) cc_final: 0.8578 (t)
REVERT: L 211 GLU cc_start: 0.8634 (mt-10) cc_final: 0.8344 (mt-10)
REVERT: M 105 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.8128 (mp0)
REVERT: M 131 GLU cc_start: 0.8602 (mp0) cc_final: 0.8225 (mp0)
REVERT: M 192 GLU cc_start: 0.8740 (OUTLIER) cc_final: 0.8185 (mp0)
REVERT: M 196 GLN cc_start: 0.8729 (mt0) cc_final: 0.8419 (mt0)
REVERT: M 218 GLU cc_start: 0.8701 (OUTLIER) cc_final: 0.8393 (tt0)
REVERT: N 105 GLU cc_start: 0.8450 (OUTLIER) cc_final: 0.8008 (mp0)
REVERT: N 131 GLU cc_start: 0.8610 (mp0) cc_final: 0.8227 (mm-30)
REVERT: N 167 ASN cc_start: 0.8494 (m-40) cc_final: 0.8122 (m110)
REVERT: N 175 SER cc_start: 0.8867 (m) cc_final: 0.8582 (t)
REVERT: N 211 GLU cc_start: 0.8634 (mt-10) cc_final: 0.8351 (mt-10)
REVERT: N 218 GLU cc_start: 0.8717 (OUTLIER) cc_final: 0.7963 (mt-10)
REVERT: O 105 GLU cc_start: 0.8384 (OUTLIER) cc_final: 0.8141 (mp0)
REVERT: O 131 GLU cc_start: 0.8611 (mp0) cc_final: 0.8297 (mp0)
REVERT: O 192 GLU cc_start: 0.8734 (OUTLIER) cc_final: 0.8173 (mp0)
REVERT: O 196 GLN cc_start: 0.8732 (mt0) cc_final: 0.8418 (mt0)
REVERT: O 218 GLU cc_start: 0.8689 (OUTLIER) cc_final: 0.8384 (tt0)
REVERT: P 74 ARG cc_start: 0.8795 (ttm170) cc_final: 0.8562 (ttm170)
REVERT: P 112 LYS cc_start: 0.8814 (OUTLIER) cc_final: 0.8365 (tptp)
REVERT: P 211 GLU cc_start: 0.8538 (mt-10) cc_final: 0.8238 (mt-10)
REVERT: P 218 GLU cc_start: 0.8714 (OUTLIER) cc_final: 0.8459 (tt0)
REVERT: P 228 GLN cc_start: 0.6131 (OUTLIER) cc_final: 0.5713 (mt0)
REVERT: Q 105 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.8162 (mp0)
REVERT: Q 131 GLU cc_start: 0.8616 (mp0) cc_final: 0.8304 (mp0)
REVERT: Q 192 GLU cc_start: 0.8728 (OUTLIER) cc_final: 0.8173 (mp0)
REVERT: Q 196 GLN cc_start: 0.8726 (mt0) cc_final: 0.8414 (mt0)
REVERT: Q 218 GLU cc_start: 0.8694 (OUTLIER) cc_final: 0.8391 (tt0)
REVERT: R 105 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.7981 (mp0)
REVERT: R 131 GLU cc_start: 0.8607 (mp0) cc_final: 0.8207 (mm-30)
REVERT: R 167 ASN cc_start: 0.8435 (m-40) cc_final: 0.8057 (m110)
REVERT: R 175 SER cc_start: 0.8858 (m) cc_final: 0.8571 (t)
REVERT: R 204 LYS cc_start: 0.8630 (OUTLIER) cc_final: 0.8122 (mmpt)
REVERT: R 211 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8306 (mt-10)
REVERT: S 105 GLU cc_start: 0.8601 (mm-30) cc_final: 0.8384 (mm-30)
REVERT: S 144 LYS cc_start: 0.8924 (mtmm) cc_final: 0.8516 (mtmm)
REVERT: S 192 GLU cc_start: 0.8889 (OUTLIER) cc_final: 0.8547 (mm-30)
REVERT: S 195 ASP cc_start: 0.7527 (t70) cc_final: 0.7234 (t70)
REVERT: T 105 GLU cc_start: 0.8585 (mm-30) cc_final: 0.8370 (mm-30)
REVERT: T 144 LYS cc_start: 0.8935 (mtmm) cc_final: 0.8529 (mtmm)
REVERT: T 192 GLU cc_start: 0.8889 (OUTLIER) cc_final: 0.8547 (mm-30)
REVERT: T 195 ASP cc_start: 0.7509 (t70) cc_final: 0.7216 (t70)
REVERT: U 105 GLU cc_start: 0.8362 (OUTLIER) cc_final: 0.8122 (mp0)
REVERT: U 131 GLU cc_start: 0.8613 (mp0) cc_final: 0.8304 (mp0)
REVERT: U 192 GLU cc_start: 0.8736 (OUTLIER) cc_final: 0.8180 (mp0)
REVERT: U 196 GLN cc_start: 0.8735 (mt0) cc_final: 0.8431 (mt0)
REVERT: U 218 GLU cc_start: 0.8693 (OUTLIER) cc_final: 0.8384 (tt0)
REVERT: V 105 GLU cc_start: 0.8443 (OUTLIER) cc_final: 0.7996 (mp0)
REVERT: V 131 GLU cc_start: 0.8610 (mp0) cc_final: 0.8210 (mm-30)
REVERT: V 167 ASN cc_start: 0.8484 (m-40) cc_final: 0.8105 (m110)
REVERT: V 175 SER cc_start: 0.8867 (m) cc_final: 0.8578 (t)
REVERT: V 204 LYS cc_start: 0.8630 (OUTLIER) cc_final: 0.8120 (mmpt)
REVERT: V 211 GLU cc_start: 0.8617 (mt-10) cc_final: 0.8316 (mt-10)
REVERT: W 74 ARG cc_start: 0.8804 (ttm170) cc_final: 0.8570 (ttm170)
REVERT: W 112 LYS cc_start: 0.8805 (OUTLIER) cc_final: 0.8355 (tptp)
REVERT: W 211 GLU cc_start: 0.8568 (mt-10) cc_final: 0.8272 (mt-10)
REVERT: W 218 GLU cc_start: 0.8706 (OUTLIER) cc_final: 0.8448 (tt0)
REVERT: W 228 GLN cc_start: 0.6125 (OUTLIER) cc_final: 0.5708 (mt0)
REVERT: X 74 ARG cc_start: 0.8805 (ttm170) cc_final: 0.8581 (ttm170)
REVERT: X 112 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8384 (tptp)
REVERT: X 211 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8271 (mt-10)
REVERT: X 218 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.8453 (tt0)
REVERT: X 228 GLN cc_start: 0.6144 (OUTLIER) cc_final: 0.5726 (mt0)
REVERT: Y 105 GLU cc_start: 0.8594 (mm-30) cc_final: 0.8382 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8919 (mtmm) cc_final: 0.8511 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8869 (OUTLIER) cc_final: 0.8524 (mm-30)
REVERT: Y 195 ASP cc_start: 0.7533 (t70) cc_final: 0.7242 (t70)
REVERT: 3 105 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.8153 (mp0)
REVERT: 3 131 GLU cc_start: 0.8500 (mp0) cc_final: 0.8136 (mp0)
REVERT: 3 192 GLU cc_start: 0.8747 (OUTLIER) cc_final: 0.8196 (mp0)
REVERT: 3 196 GLN cc_start: 0.8746 (mt0) cc_final: 0.8437 (mt0)
REVERT: 3 218 GLU cc_start: 0.8684 (OUTLIER) cc_final: 0.8377 (tt0)
REVERT: 4 74 ARG cc_start: 0.8813 (ttm170) cc_final: 0.8594 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8814 (OUTLIER) cc_final: 0.8369 (tptp)
REVERT: 4 211 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8216 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6119 (OUTLIER) cc_final: 0.5720 (mt0)
REVERT: 5 105 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8361 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8919 (mtmm) cc_final: 0.8508 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.8477 (mm-30)
REVERT: 5 195 ASP cc_start: 0.7517 (t70) cc_final: 0.7228 (t70)
REVERT: 6 105 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.7983 (mp0)
REVERT: 6 131 GLU cc_start: 0.8609 (mp0) cc_final: 0.8193 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8505 (m110) cc_final: 0.8102 (m110)
REVERT: 6 175 SER cc_start: 0.8856 (m) cc_final: 0.8578 (t)
REVERT: 6 211 GLU cc_start: 0.8626 (mt-10) cc_final: 0.8335 (mt-10)
REVERT: 6 219 MET cc_start: 0.9012 (mmm) cc_final: 0.8799 (mmp)
REVERT: 7 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.8156 (mp0)
REVERT: 7 131 GLU cc_start: 0.8601 (mp0) cc_final: 0.8226 (mp0)
REVERT: 7 192 GLU cc_start: 0.8731 (OUTLIER) cc_final: 0.8174 (mp0)
REVERT: 7 196 GLN cc_start: 0.8749 (mt0) cc_final: 0.8441 (mt0)
REVERT: 8 105 GLU cc_start: 0.8449 (OUTLIER) cc_final: 0.8009 (mp0)
REVERT: 8 131 GLU cc_start: 0.8602 (mp0) cc_final: 0.8199 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8440 (m-40) cc_final: 0.8068 (m110)
REVERT: 8 175 SER cc_start: 0.8874 (m) cc_final: 0.8588 (t)
REVERT: 8 211 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8325 (mt-10)
REVERT: 9 105 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.8137 (mp0)
REVERT: 9 131 GLU cc_start: 0.8498 (mp0) cc_final: 0.8131 (mp0)
REVERT: 9 192 GLU cc_start: 0.8743 (OUTLIER) cc_final: 0.8187 (mp0)
REVERT: 9 196 GLN cc_start: 0.8735 (mt0) cc_final: 0.8428 (mt0)
REVERT: 9 218 GLU cc_start: 0.8702 (OUTLIER) cc_final: 0.8396 (tt0)
REVERT: a 105 GLU cc_start: 0.8596 (mm-30) cc_final: 0.8381 (mm-30)
REVERT: a 144 LYS cc_start: 0.8923 (mtmm) cc_final: 0.8513 (mtmm)
REVERT: a 192 GLU cc_start: 0.8872 (OUTLIER) cc_final: 0.8498 (mm-30)
REVERT: a 195 ASP cc_start: 0.7496 (t70) cc_final: 0.7205 (t70)
REVERT: b 74 ARG cc_start: 0.8821 (ttm170) cc_final: 0.8599 (ttm170)
REVERT: b 112 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.8356 (tptp)
REVERT: b 211 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8206 (mt-10)
REVERT: b 228 GLN cc_start: 0.6118 (OUTLIER) cc_final: 0.5719 (mt0)
REVERT: c 105 GLU cc_start: 0.8437 (OUTLIER) cc_final: 0.7993 (mp0)
REVERT: c 131 GLU cc_start: 0.8604 (mp0) cc_final: 0.8184 (mm-30)
REVERT: c 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8104 (m110)
REVERT: c 175 SER cc_start: 0.8882 (m) cc_final: 0.8596 (t)
REVERT: c 211 GLU cc_start: 0.8607 (mt-10) cc_final: 0.8308 (mt-10)
REVERT: h 74 ARG cc_start: 0.8817 (ttm170) cc_final: 0.8594 (ttm170)
REVERT: h 112 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8363 (tptp)
REVERT: h 211 GLU cc_start: 0.8504 (mt-10) cc_final: 0.8209 (mt-10)
REVERT: h 228 GLN cc_start: 0.6124 (OUTLIER) cc_final: 0.5734 (mt0)
REVERT: i 105 GLU cc_start: 0.8593 (mm-30) cc_final: 0.8376 (mm-30)
REVERT: i 144 LYS cc_start: 0.8937 (mtmm) cc_final: 0.8528 (mtmm)
REVERT: i 192 GLU cc_start: 0.8888 (OUTLIER) cc_final: 0.8541 (mm-30)
REVERT: i 195 ASP cc_start: 0.7504 (t70) cc_final: 0.7209 (t70)
REVERT: j 105 GLU cc_start: 0.8580 (mm-30) cc_final: 0.8366 (mm-30)
REVERT: j 144 LYS cc_start: 0.8925 (mtmm) cc_final: 0.8521 (mtmm)
REVERT: j 192 GLU cc_start: 0.8848 (OUTLIER) cc_final: 0.8499 (mm-30)
REVERT: j 195 ASP cc_start: 0.7523 (t70) cc_final: 0.7230 (t70)
REVERT: k 74 ARG cc_start: 0.8822 (ttm170) cc_final: 0.8608 (ttm170)
REVERT: k 112 LYS cc_start: 0.8826 (OUTLIER) cc_final: 0.8385 (tptp)
REVERT: k 211 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8227 (mt-10)
REVERT: k 228 GLN cc_start: 0.6122 (OUTLIER) cc_final: 0.5722 (mt0)
REVERT: l 74 ARG cc_start: 0.8802 (ttm170) cc_final: 0.8573 (ttm170)
REVERT: l 112 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8376 (tptp)
REVERT: l 211 GLU cc_start: 0.8488 (mt-10) cc_final: 0.8185 (mt-10)
REVERT: l 228 GLN cc_start: 0.6122 (OUTLIER) cc_final: 0.5726 (mt0)
REVERT: m 105 GLU cc_start: 0.8593 (mm-30) cc_final: 0.8377 (mm-30)
REVERT: m 144 LYS cc_start: 0.8929 (mtmm) cc_final: 0.8522 (mtmm)
REVERT: m 192 GLU cc_start: 0.8871 (OUTLIER) cc_final: 0.8523 (mm-30)
REVERT: m 195 ASP cc_start: 0.7531 (t70) cc_final: 0.7242 (t70)
REVERT: o 105 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.7969 (mp0)
REVERT: o 131 GLU cc_start: 0.8600 (mp0) cc_final: 0.8176 (mm-30)
REVERT: o 167 ASN cc_start: 0.8428 (m-40) cc_final: 0.8055 (m110)
REVERT: o 175 SER cc_start: 0.8874 (m) cc_final: 0.8583 (t)
REVERT: o 204 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.8145 (mmpt)
REVERT: o 211 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8318 (mt-10)
REVERT: p 105 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.8154 (mp0)
REVERT: p 131 GLU cc_start: 0.8594 (mp0) cc_final: 0.8217 (mp0)
REVERT: p 192 GLU cc_start: 0.8729 (OUTLIER) cc_final: 0.8167 (mp0)
REVERT: p 196 GLN cc_start: 0.8741 (mt0) cc_final: 0.8433 (mt0)
REVERT: q 105 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.8002 (mp0)
REVERT: q 131 GLU cc_start: 0.8612 (mp0) cc_final: 0.8193 (mm-30)
REVERT: q 167 ASN cc_start: 0.8452 (m-40) cc_final: 0.8075 (m110)
REVERT: q 175 SER cc_start: 0.8867 (m) cc_final: 0.8580 (t)
REVERT: q 211 GLU cc_start: 0.8617 (mt-10) cc_final: 0.8317 (mt-10)
REVERT: r 105 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8129 (mp0)
REVERT: r 131 GLU cc_start: 0.8573 (mp0) cc_final: 0.8229 (mp0)
REVERT: r 192 GLU cc_start: 0.8730 (OUTLIER) cc_final: 0.8174 (mp0)
REVERT: r 196 GLN cc_start: 0.8735 (mt0) cc_final: 0.8427 (mt0)
REVERT: u 74 ARG cc_start: 0.8818 (ttm170) cc_final: 0.8590 (ttm170)
REVERT: u 112 LYS cc_start: 0.8807 (OUTLIER) cc_final: 0.8361 (tptp)
REVERT: u 211 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8229 (mt-10)
REVERT: u 228 GLN cc_start: 0.6109 (OUTLIER) cc_final: 0.5717 (mt0)
REVERT: v 105 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8376 (mm-30)
REVERT: v 144 LYS cc_start: 0.8941 (mtmm) cc_final: 0.8537 (mtmm)
REVERT: v 192 GLU cc_start: 0.8871 (OUTLIER) cc_final: 0.8523 (mm-30)
REVERT: v 195 ASP cc_start: 0.7539 (t70) cc_final: 0.7249 (t70)
REVERT: w 105 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.7990 (mp0)
REVERT: w 131 GLU cc_start: 0.8613 (mp0) cc_final: 0.8191 (mm-30)
REVERT: w 167 ASN cc_start: 0.8500 (m110) cc_final: 0.8082 (m110)
REVERT: w 175 SER cc_start: 0.8863 (m) cc_final: 0.8574 (t)
REVERT: w 204 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8131 (mmpt)
REVERT: w 211 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8337 (mt-10)
REVERT: x 105 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.8145 (mp0)
REVERT: x 131 GLU cc_start: 0.8609 (mp0) cc_final: 0.8236 (mp0)
REVERT: x 192 GLU cc_start: 0.8720 (OUTLIER) cc_final: 0.8167 (mp0)
REVERT: x 196 GLN cc_start: 0.8749 (mt0) cc_final: 0.8443 (mt0)
outliers start: 231
outliers final: 120
residues processed: 1858
average time/residue: 1.8507
time to fit residues: 4281.6866
Evaluate side-chains
1951 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 212
poor density : 1739
time to evaluate : 5.876
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 178 LEU
Chi-restraints excluded: chain B residue 193 ASP
Chi-restraints excluded: chain B residue 218 GLU
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain C residue 192 GLU
Chi-restraints excluded: chain D residue 192 GLU
Chi-restraints excluded: chain E residue 92 VAL
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 112 LYS
Chi-restraints excluded: chain E residue 193 ASP
Chi-restraints excluded: chain E residue 204 LYS
Chi-restraints excluded: chain E residue 221 SER
Chi-restraints excluded: chain F residue 92 VAL
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 190 THR
Chi-restraints excluded: chain F residue 192 GLU
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 178 LEU
Chi-restraints excluded: chain G residue 218 GLU
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 92 VAL
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 112 LYS
Chi-restraints excluded: chain H residue 193 ASP
Chi-restraints excluded: chain H residue 204 LYS
Chi-restraints excluded: chain H residue 218 GLU
Chi-restraints excluded: chain H residue 221 SER
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 178 LEU
Chi-restraints excluded: chain I residue 193 ASP
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain J residue 192 GLU
Chi-restraints excluded: chain K residue 92 VAL
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 190 THR
Chi-restraints excluded: chain K residue 192 GLU
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 218 GLU
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 92 VAL
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 112 LYS
Chi-restraints excluded: chain L residue 193 ASP
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 190 THR
Chi-restraints excluded: chain M residue 192 GLU
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 218 GLU
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 92 VAL
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 193 ASP
Chi-restraints excluded: chain N residue 218 GLU
Chi-restraints excluded: chain N residue 221 SER
Chi-restraints excluded: chain O residue 92 VAL
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 190 THR
Chi-restraints excluded: chain O residue 192 GLU
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain O residue 218 GLU
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 178 LEU
Chi-restraints excluded: chain P residue 218 GLU
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 92 VAL
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 190 THR
Chi-restraints excluded: chain Q residue 192 GLU
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain Q residue 218 GLU
Chi-restraints excluded: chain R residue 92 VAL
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 193 ASP
Chi-restraints excluded: chain R residue 204 LYS
Chi-restraints excluded: chain S residue 159 THR
Chi-restraints excluded: chain S residue 192 GLU
Chi-restraints excluded: chain T residue 192 GLU
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 190 THR
Chi-restraints excluded: chain U residue 192 GLU
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 218 GLU
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 92 VAL
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 193 ASP
Chi-restraints excluded: chain V residue 204 LYS
Chi-restraints excluded: chain V residue 221 SER
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 178 LEU
Chi-restraints excluded: chain W residue 218 GLU
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 178 LEU
Chi-restraints excluded: chain X residue 218 GLU
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Y residue 192 GLU
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 190 THR
Chi-restraints excluded: chain 3 residue 192 GLU
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 218 GLU
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 178 LEU
Chi-restraints excluded: chain 4 residue 193 ASP
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 5 residue 192 GLU
Chi-restraints excluded: chain 6 residue 92 VAL
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 193 ASP
Chi-restraints excluded: chain 6 residue 221 SER
Chi-restraints excluded: chain 7 residue 92 VAL
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 190 THR
Chi-restraints excluded: chain 7 residue 192 GLU
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 92 VAL
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 8 residue 112 LYS
Chi-restraints excluded: chain 8 residue 193 ASP
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 190 THR
Chi-restraints excluded: chain 9 residue 192 GLU
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 218 GLU
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain a residue 192 GLU
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 178 LEU
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 92 VAL
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 193 ASP
Chi-restraints excluded: chain c residue 221 SER
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 178 LEU
Chi-restraints excluded: chain h residue 193 ASP
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain i residue 192 GLU
Chi-restraints excluded: chain j residue 159 THR
Chi-restraints excluded: chain j residue 192 GLU
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 178 LEU
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 178 LEU
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain m residue 192 GLU
Chi-restraints excluded: chain o residue 92 VAL
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 112 LYS
Chi-restraints excluded: chain o residue 193 ASP
Chi-restraints excluded: chain o residue 204 LYS
Chi-restraints excluded: chain p residue 92 VAL
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 190 THR
Chi-restraints excluded: chain p residue 192 GLU
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 92 VAL
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 193 ASP
Chi-restraints excluded: chain q residue 221 SER
Chi-restraints excluded: chain r residue 92 VAL
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 190 THR
Chi-restraints excluded: chain r residue 192 GLU
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 178 LEU
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain v residue 192 GLU
Chi-restraints excluded: chain w residue 92 VAL
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 112 LYS
Chi-restraints excluded: chain w residue 193 ASP
Chi-restraints excluded: chain w residue 204 LYS
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 190 THR
Chi-restraints excluded: chain x residue 192 GLU
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 618 optimal weight: 0.9980
chunk 672 optimal weight: 0.3980
chunk 80 optimal weight: 3.9990
chunk 630 optimal weight: 8.9990
chunk 95 optimal weight: 0.6980
chunk 136 optimal weight: 6.9990
chunk 161 optimal weight: 2.9990
chunk 686 optimal weight: 0.0670
chunk 309 optimal weight: 9.9990
chunk 889 optimal weight: 10.0000
chunk 511 optimal weight: 4.9990
overall best weight: 1.0320
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
E 196 GLN
H 196 GLN
L 196 GLN
N 196 GLN
R 196 GLN
V 196 GLN
6 196 GLN
8 196 GLN
c 196 GLN
o 196 GLN
q 196 GLN
w 196 GLN
Total number of N/Q/H flips: 12
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3271 r_free = 0.3271 target = 0.117479 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3003 r_free = 0.3003 target = 0.098107 restraints weight = 75598.198|
|-----------------------------------------------------------------------------|
r_work (start): 0.2989 rms_B_bonded: 1.49
r_work: 0.2850 rms_B_bonded: 2.11 restraints_weight: 0.5000
r_work: 0.2703 rms_B_bonded: 3.49 restraints_weight: 0.2500
r_work (final): 0.2703
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8548
moved from start: 0.2753
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.002 0.022 70560 Z= 0.157
Angle : 0.416 6.543 95640 Z= 0.226
Chirality : 0.046 0.133 11220
Planarity : 0.003 0.035 12480
Dihedral : 4.666 83.928 10116
Min Nonbonded Distance : 2.585
Molprobity Statistics.
All-atom Clashscore : 5.49
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.38 %
Favored : 98.62 %
Rotamer:
Outliers : 2.10 %
Allowed : 16.23 %
Favored : 81.67 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 1.04 (0.09), residues: 9300
helix: 1.86 (0.08), residues: 4500
sheet: -1.85 (0.10), residues: 2280
loop : 1.42 (0.13), residues: 2520
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.006 0.001 TRP l 125
HIS 0.002 0.001 HIS o 146
PHE 0.007 0.001 PHE R 95
TYR 0.007 0.001 TYR v 114
ARG 0.005 0.000 ARG 9 94
********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************
-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
favored: oldfield
allowed: oldfield
outlier: oldfield
18600 Ramachandran restraints generated.
9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
1900 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 150
poor density : 1750
time to evaluate : 7.120
Fit side-chains
REVERT: B 74 ARG cc_start: 0.8805 (ttm170) cc_final: 0.8557 (ttm170)
REVERT: B 112 LYS cc_start: 0.8743 (OUTLIER) cc_final: 0.8277 (tptp)
REVERT: B 211 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8132 (mt-10)
REVERT: B 218 GLU cc_start: 0.8685 (tt0) cc_final: 0.8466 (tt0)
REVERT: B 228 GLN cc_start: 0.6202 (OUTLIER) cc_final: 0.5786 (mt0)
REVERT: C 105 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8372 (mm-30)
REVERT: C 144 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8446 (mtmm)
REVERT: C 194 MET cc_start: 0.8330 (tpt) cc_final: 0.8035 (tpt)
REVERT: C 195 ASP cc_start: 0.7365 (t70) cc_final: 0.7055 (t70)
REVERT: D 105 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8393 (mm-30)
REVERT: D 144 LYS cc_start: 0.8838 (mtmm) cc_final: 0.8437 (mtmm)
REVERT: D 192 GLU cc_start: 0.8818 (mp0) cc_final: 0.8491 (mm-30)
REVERT: D 194 MET cc_start: 0.8351 (tpt) cc_final: 0.8059 (tpt)
REVERT: D 195 ASP cc_start: 0.7360 (t70) cc_final: 0.7075 (t70)
REVERT: E 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7883 (mp0)
REVERT: E 131 GLU cc_start: 0.8600 (mp0) cc_final: 0.8180 (mm-30)
REVERT: E 167 ASN cc_start: 0.8538 (m110) cc_final: 0.8128 (m110)
REVERT: E 175 SER cc_start: 0.8855 (m) cc_final: 0.8641 (t)
REVERT: E 204 LYS cc_start: 0.8613 (OUTLIER) cc_final: 0.8118 (mmpt)
REVERT: E 211 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8287 (mt-10)
REVERT: F 105 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.8118 (mp0)
REVERT: F 131 GLU cc_start: 0.8542 (mp0) cc_final: 0.8266 (mp0)
REVERT: F 196 GLN cc_start: 0.8571 (mt0) cc_final: 0.8296 (mt0)
REVERT: G 74 ARG cc_start: 0.8810 (ttm170) cc_final: 0.8563 (ttm170)
REVERT: G 112 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8279 (tptp)
REVERT: G 211 GLU cc_start: 0.8484 (mt-10) cc_final: 0.8150 (mt-10)
REVERT: G 218 GLU cc_start: 0.8693 (tt0) cc_final: 0.8466 (tt0)
REVERT: G 228 GLN cc_start: 0.6194 (OUTLIER) cc_final: 0.5777 (mt0)
REVERT: H 105 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7944 (mp0)
REVERT: H 131 GLU cc_start: 0.8603 (mp0) cc_final: 0.8187 (mm-30)
REVERT: H 167 ASN cc_start: 0.8503 (m-40) cc_final: 0.8121 (m110)
REVERT: H 175 SER cc_start: 0.8834 (m) cc_final: 0.8622 (t)
REVERT: H 204 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8106 (mmpt)
REVERT: H 211 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8311 (mt-10)
REVERT: I 74 ARG cc_start: 0.8821 (ttm170) cc_final: 0.8571 (ttm170)
REVERT: I 112 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.8271 (tptp)
REVERT: I 211 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8157 (mt-10)
REVERT: I 228 GLN cc_start: 0.6160 (OUTLIER) cc_final: 0.5750 (mt0)
REVERT: J 105 GLU cc_start: 0.8615 (mm-30) cc_final: 0.8370 (mm-30)
REVERT: J 144 LYS cc_start: 0.8844 (mtmm) cc_final: 0.8447 (mtmm)
REVERT: J 192 GLU cc_start: 0.8809 (mp0) cc_final: 0.8521 (mm-30)
REVERT: J 194 MET cc_start: 0.8318 (tpt) cc_final: 0.8017 (tpt)
REVERT: J 195 ASP cc_start: 0.7357 (t70) cc_final: 0.7062 (t70)
REVERT: K 105 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.8105 (mp0)
REVERT: K 131 GLU cc_start: 0.8545 (mp0) cc_final: 0.8263 (mp0)
REVERT: K 196 GLN cc_start: 0.8570 (mt0) cc_final: 0.8292 (mt0)
REVERT: L 105 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.7886 (mp0)
REVERT: L 131 GLU cc_start: 0.8602 (mp0) cc_final: 0.8182 (mm-30)
REVERT: L 167 ASN cc_start: 0.8549 (m110) cc_final: 0.8129 (m110)
REVERT: L 175 SER cc_start: 0.8841 (m) cc_final: 0.8631 (t)
REVERT: L 211 GLU cc_start: 0.8586 (mt-10) cc_final: 0.8299 (mt-10)
REVERT: M 105 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.8138 (mp0)
REVERT: M 131 GLU cc_start: 0.8415 (mp0) cc_final: 0.8053 (mp0)
REVERT: M 196 GLN cc_start: 0.8571 (mt0) cc_final: 0.8298 (mt0)
REVERT: N 105 GLU cc_start: 0.8401 (OUTLIER) cc_final: 0.7886 (mp0)
REVERT: N 131 GLU cc_start: 0.8608 (mp0) cc_final: 0.8192 (mm-30)
REVERT: N 167 ASN cc_start: 0.8528 (m-40) cc_final: 0.8161 (m110)
REVERT: N 175 SER cc_start: 0.8848 (m) cc_final: 0.8646 (t)
REVERT: N 211 GLU cc_start: 0.8596 (mt-10) cc_final: 0.8311 (mt-10)
REVERT: O 105 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8133 (mp0)
REVERT: O 131 GLU cc_start: 0.8549 (mp0) cc_final: 0.8275 (mp0)
REVERT: O 196 GLN cc_start: 0.8567 (mt0) cc_final: 0.8281 (mt0)
REVERT: P 74 ARG cc_start: 0.8789 (ttm170) cc_final: 0.8535 (ttm170)
REVERT: P 112 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8276 (tptp)
REVERT: P 211 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8105 (mt-10)
REVERT: P 218 GLU cc_start: 0.8666 (tt0) cc_final: 0.8420 (tt0)
REVERT: P 228 GLN cc_start: 0.6186 (OUTLIER) cc_final: 0.5773 (mt0)
REVERT: Q 105 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.8162 (mp0)
REVERT: Q 131 GLU cc_start: 0.8555 (mp0) cc_final: 0.8282 (mp0)
REVERT: Q 196 GLN cc_start: 0.8567 (mt0) cc_final: 0.8289 (mt0)
REVERT: R 105 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.7910 (mp0)
REVERT: R 131 GLU cc_start: 0.8609 (mp0) cc_final: 0.8194 (mm-30)
REVERT: R 167 ASN cc_start: 0.8499 (m-40) cc_final: 0.8135 (m110)
REVERT: R 175 SER cc_start: 0.8839 (m) cc_final: 0.8624 (t)
REVERT: R 204 LYS cc_start: 0.8612 (OUTLIER) cc_final: 0.8122 (mmpt)
REVERT: R 211 GLU cc_start: 0.8571 (mt-10) cc_final: 0.8269 (mt-10)
REVERT: S 105 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8379 (mm-30)
REVERT: S 144 LYS cc_start: 0.8846 (mtmm) cc_final: 0.8449 (mtmm)
REVERT: S 192 GLU cc_start: 0.8832 (mp0) cc_final: 0.8508 (mm-30)
REVERT: S 194 MET cc_start: 0.8356 (tpt) cc_final: 0.8069 (tpt)
REVERT: S 195 ASP cc_start: 0.7356 (t70) cc_final: 0.7061 (t70)
REVERT: T 105 GLU cc_start: 0.8622 (mm-30) cc_final: 0.8377 (mm-30)
REVERT: T 144 LYS cc_start: 0.8853 (mtmm) cc_final: 0.8458 (mtmm)
REVERT: T 194 MET cc_start: 0.8343 (tpt) cc_final: 0.8053 (tpt)
REVERT: T 195 ASP cc_start: 0.7524 (t70) cc_final: 0.7232 (t70)
REVERT: U 105 GLU cc_start: 0.8340 (OUTLIER) cc_final: 0.8103 (mp0)
REVERT: U 131 GLU cc_start: 0.8548 (mp0) cc_final: 0.8267 (mp0)
REVERT: U 196 GLN cc_start: 0.8570 (mt0) cc_final: 0.8290 (mt0)
REVERT: V 105 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7915 (mp0)
REVERT: V 131 GLU cc_start: 0.8618 (mp0) cc_final: 0.8204 (mm-30)
REVERT: V 167 ASN cc_start: 0.8508 (m-40) cc_final: 0.8143 (m110)
REVERT: V 175 SER cc_start: 0.8844 (m) cc_final: 0.8632 (t)
REVERT: V 204 LYS cc_start: 0.8606 (OUTLIER) cc_final: 0.8112 (mmpt)
REVERT: V 211 GLU cc_start: 0.8581 (mt-10) cc_final: 0.8294 (mt-10)
REVERT: W 74 ARG cc_start: 0.8792 (ttm170) cc_final: 0.8532 (ttm170)
REVERT: W 112 LYS cc_start: 0.8717 (OUTLIER) cc_final: 0.8252 (tptp)
REVERT: W 211 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8124 (mt-10)
REVERT: W 218 GLU cc_start: 0.8667 (tt0) cc_final: 0.8420 (tt0)
REVERT: W 228 GLN cc_start: 0.6180 (OUTLIER) cc_final: 0.5770 (mt0)
REVERT: X 74 ARG cc_start: 0.8799 (ttm170) cc_final: 0.8549 (ttm170)
REVERT: X 112 LYS cc_start: 0.8755 (OUTLIER) cc_final: 0.8304 (tptp)
REVERT: X 211 GLU cc_start: 0.8489 (mt-10) cc_final: 0.8151 (mt-10)
REVERT: X 218 GLU cc_start: 0.8674 (tt0) cc_final: 0.8434 (tt0)
REVERT: X 228 GLN cc_start: 0.6199 (OUTLIER) cc_final: 0.5790 (mt0)
REVERT: Y 105 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8386 (mm-30)
REVERT: Y 144 LYS cc_start: 0.8846 (mtmm) cc_final: 0.8452 (mtmm)
REVERT: Y 192 GLU cc_start: 0.8800 (mp0) cc_final: 0.8510 (mm-30)
REVERT: Y 194 MET cc_start: 0.8334 (tpt) cc_final: 0.8053 (tpt)
REVERT: 0 94 ARG cc_start: 0.8818 (mtm110) cc_final: 0.8294 (mtm110)
REVERT: 3 105 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.8142 (mp0)
REVERT: 3 131 GLU cc_start: 0.8477 (mp0) cc_final: 0.8123 (mp0)
REVERT: 3 196 GLN cc_start: 0.8583 (mt0) cc_final: 0.8296 (mt0)
REVERT: 4 74 ARG cc_start: 0.8802 (ttm170) cc_final: 0.8554 (ttm170)
REVERT: 4 112 LYS cc_start: 0.8729 (OUTLIER) cc_final: 0.8277 (tptp)
REVERT: 4 211 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8165 (mt-10)
REVERT: 4 228 GLN cc_start: 0.6163 (OUTLIER) cc_final: 0.5750 (mt0)
REVERT: 5 105 GLU cc_start: 0.8611 (mm-30) cc_final: 0.8365 (mm-30)
REVERT: 5 144 LYS cc_start: 0.8850 (mtmm) cc_final: 0.8451 (mtmm)
REVERT: 5 192 GLU cc_start: 0.8794 (mp0) cc_final: 0.8482 (mm-30)
REVERT: 5 195 ASP cc_start: 0.7556 (t70) cc_final: 0.7345 (t70)
REVERT: 6 105 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.7932 (mp0)
REVERT: 6 131 GLU cc_start: 0.8607 (mp0) cc_final: 0.8201 (mm-30)
REVERT: 6 167 ASN cc_start: 0.8542 (m110) cc_final: 0.8134 (m110)
REVERT: 6 175 SER cc_start: 0.8839 (m) cc_final: 0.8631 (t)
REVERT: 6 204 LYS cc_start: 0.8621 (OUTLIER) cc_final: 0.8115 (mmpt)
REVERT: 6 211 GLU cc_start: 0.8581 (mt-10) cc_final: 0.8284 (mt-10)
REVERT: 7 105 GLU cc_start: 0.8384 (OUTLIER) cc_final: 0.8150 (mp0)
REVERT: 7 131 GLU cc_start: 0.8408 (mp0) cc_final: 0.8052 (mp0)
REVERT: 7 196 GLN cc_start: 0.8579 (mt0) cc_final: 0.8294 (mt0)
REVERT: 8 105 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7904 (mp0)
REVERT: 8 131 GLU cc_start: 0.8608 (mp0) cc_final: 0.8193 (mm-30)
REVERT: 8 167 ASN cc_start: 0.8502 (m-40) cc_final: 0.8141 (m110)
REVERT: 8 175 SER cc_start: 0.8846 (m) cc_final: 0.8632 (t)
REVERT: 8 211 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8281 (mt-10)
REVERT: 9 105 GLU cc_start: 0.8351 (OUTLIER) cc_final: 0.8113 (mp0)
REVERT: 9 131 GLU cc_start: 0.8474 (mp0) cc_final: 0.8109 (mp0)
REVERT: 9 196 GLN cc_start: 0.8574 (mt0) cc_final: 0.8295 (mt0)
REVERT: a 105 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8378 (mm-30)
REVERT: a 144 LYS cc_start: 0.8852 (mtmm) cc_final: 0.8452 (mtmm)
REVERT: a 192 GLU cc_start: 0.8825 (mp0) cc_final: 0.8526 (mm-30)
REVERT: a 195 ASP cc_start: 0.7510 (t70) cc_final: 0.7231 (t70)
REVERT: b 74 ARG cc_start: 0.8819 (ttm170) cc_final: 0.8564 (ttm170)
REVERT: b 112 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8273 (tptp)
REVERT: b 211 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8109 (mt-10)
REVERT: b 228 GLN cc_start: 0.6151 (OUTLIER) cc_final: 0.5740 (mt0)
REVERT: c 105 GLU cc_start: 0.8406 (OUTLIER) cc_final: 0.7940 (mp0)
REVERT: c 131 GLU cc_start: 0.8607 (mp0) cc_final: 0.8203 (mm-30)
REVERT: c 167 ASN cc_start: 0.8549 (m110) cc_final: 0.8136 (m110)
REVERT: c 175 SER cc_start: 0.8856 (m) cc_final: 0.8644 (t)
REVERT: c 211 GLU cc_start: 0.8551 (mt-10) cc_final: 0.8267 (mt-10)
REVERT: h 74 ARG cc_start: 0.8803 (ttm170) cc_final: 0.8551 (ttm170)
REVERT: h 112 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.8267 (tptp)
REVERT: h 211 GLU cc_start: 0.8481 (mt-10) cc_final: 0.8184 (mt-10)
REVERT: h 228 GLN cc_start: 0.6167 (OUTLIER) cc_final: 0.5758 (mt0)
REVERT: i 105 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8379 (mm-30)
REVERT: i 144 LYS cc_start: 0.8856 (mtmm) cc_final: 0.8456 (mtmm)
REVERT: i 192 GLU cc_start: 0.8833 (mp0) cc_final: 0.8514 (mm-30)
REVERT: i 194 MET cc_start: 0.8362 (tpt) cc_final: 0.8073 (tpt)
REVERT: i 195 ASP cc_start: 0.7390 (t70) cc_final: 0.7095 (t70)
REVERT: j 105 GLU cc_start: 0.8625 (mm-30) cc_final: 0.8379 (mm-30)
REVERT: j 144 LYS cc_start: 0.8856 (mtmm) cc_final: 0.8460 (mtmm)
REVERT: j 192 GLU cc_start: 0.8791 (mp0) cc_final: 0.8483 (mm-30)
REVERT: j 195 ASP cc_start: 0.7529 (t70) cc_final: 0.7253 (t70)
REVERT: k 74 ARG cc_start: 0.8813 (ttm170) cc_final: 0.8570 (ttm170)
REVERT: k 112 LYS cc_start: 0.8753 (OUTLIER) cc_final: 0.8307 (tptp)
REVERT: k 211 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8171 (mt-10)
REVERT: k 228 GLN cc_start: 0.6164 (OUTLIER) cc_final: 0.5747 (mt0)
REVERT: l 74 ARG cc_start: 0.8792 (ttm170) cc_final: 0.8535 (ttm170)
REVERT: l 112 LYS cc_start: 0.8746 (OUTLIER) cc_final: 0.8282 (tptp)
REVERT: l 211 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8130 (mt-10)
REVERT: l 228 GLN cc_start: 0.6163 (OUTLIER) cc_final: 0.5753 (mt0)
REVERT: m 105 GLU cc_start: 0.8624 (mm-30) cc_final: 0.8373 (mm-30)
REVERT: m 144 LYS cc_start: 0.8857 (mtmm) cc_final: 0.8458 (mtmm)
REVERT: m 192 GLU cc_start: 0.8810 (mp0) cc_final: 0.8482 (mm-30)
REVERT: m 194 MET cc_start: 0.8332 (tpt) cc_final: 0.8037 (tpt)
REVERT: m 195 ASP cc_start: 0.7358 (t70) cc_final: 0.7066 (t70)
REVERT: o 105 GLU cc_start: 0.8405 (OUTLIER) cc_final: 0.7937 (mp0)
REVERT: o 131 GLU cc_start: 0.8598 (mp0) cc_final: 0.8191 (mm-30)
REVERT: o 167 ASN cc_start: 0.8498 (m-40) cc_final: 0.8135 (m110)
REVERT: o 175 SER cc_start: 0.8858 (m) cc_final: 0.8640 (t)
REVERT: o 211 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8275 (mt-10)
REVERT: p 105 GLU cc_start: 0.8386 (OUTLIER) cc_final: 0.8150 (mp0)
REVERT: p 131 GLU cc_start: 0.8412 (mp0) cc_final: 0.8089 (mp0)
REVERT: p 196 GLN cc_start: 0.8579 (mt0) cc_final: 0.8301 (mt0)
REVERT: q 105 GLU cc_start: 0.8405 (OUTLIER) cc_final: 0.7933 (mp0)
REVERT: q 131 GLU cc_start: 0.8613 (mp0) cc_final: 0.8209 (mm-30)
REVERT: q 167 ASN cc_start: 0.8526 (m-40) cc_final: 0.8146 (m110)
REVERT: q 175 SER cc_start: 0.8849 (m) cc_final: 0.8640 (t)
REVERT: q 211 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8282 (mt-10)
REVERT: r 105 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.8121 (mp0)
REVERT: r 131 GLU cc_start: 0.8516 (mp0) cc_final: 0.8154 (mp0)
REVERT: r 196 GLN cc_start: 0.8577 (mt0) cc_final: 0.8293 (mt0)
REVERT: t 94 ARG cc_start: 0.8828 (mtm110) cc_final: 0.8299 (mtm110)
REVERT: u 74 ARG cc_start: 0.8822 (ttm170) cc_final: 0.8569 (ttm170)
REVERT: u 112 LYS cc_start: 0.8715 (OUTLIER) cc_final: 0.8260 (tptp)
REVERT: u 211 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8182 (mt-10)
REVERT: u 228 GLN cc_start: 0.6148 (OUTLIER) cc_final: 0.5738 (mt0)
REVERT: v 105 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8377 (mm-30)
REVERT: v 144 LYS cc_start: 0.8863 (mtmm) cc_final: 0.8467 (mtmm)
REVERT: v 192 GLU cc_start: 0.8807 (mp0) cc_final: 0.8481 (mm-30)
REVERT: v 194 MET cc_start: 0.8344 (tpt) cc_final: 0.8048 (tpt)
REVERT: v 195 ASP cc_start: 0.7406 (t70) cc_final: 0.7091 (t70)
REVERT: w 105 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.7935 (mp0)
REVERT: w 131 GLU cc_start: 0.8614 (mp0) cc_final: 0.8205 (mm-30)
REVERT: w 167 ASN cc_start: 0.8547 (m110) cc_final: 0.8124 (m110)
REVERT: w 175 SER cc_start: 0.8843 (m) cc_final: 0.8626 (t)
REVERT: w 204 LYS cc_start: 0.8606 (OUTLIER) cc_final: 0.8110 (mmpt)
REVERT: w 211 GLU cc_start: 0.8580 (mt-10) cc_final: 0.8289 (mt-10)
REVERT: x 105 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.8142 (mp0)
REVERT: x 131 GLU cc_start: 0.8418 (mp0) cc_final: 0.8099 (mp0)
REVERT: x 196 GLN cc_start: 0.8585 (mt0) cc_final: 0.8304 (mt0)
outliers start: 150
outliers final: 88
residues processed: 1812
average time/residue: 1.8576
time to fit residues: 4193.9757
Evaluate side-chains
1833 residues out of total 7140 (non-[ALA,GLY,PRO]) need to be fit.
rotamer outliers: 142
poor density : 1691
time to evaluate : 5.809
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue 92 VAL
Chi-restraints excluded: chain B residue 112 LYS
Chi-restraints excluded: chain B residue 178 LEU
Chi-restraints excluded: chain B residue 193 ASP
Chi-restraints excluded: chain B residue 228 GLN
Chi-restraints excluded: chain E residue 105 GLU
Chi-restraints excluded: chain E residue 193 ASP
Chi-restraints excluded: chain E residue 204 LYS
Chi-restraints excluded: chain E residue 221 SER
Chi-restraints excluded: chain F residue 105 GLU
Chi-restraints excluded: chain F residue 178 LEU
Chi-restraints excluded: chain F residue 193 ASP
Chi-restraints excluded: chain F residue 224 GLU
Chi-restraints excluded: chain G residue 112 LYS
Chi-restraints excluded: chain G residue 178 LEU
Chi-restraints excluded: chain G residue 228 GLN
Chi-restraints excluded: chain H residue 105 GLU
Chi-restraints excluded: chain H residue 193 ASP
Chi-restraints excluded: chain H residue 204 LYS
Chi-restraints excluded: chain H residue 221 SER
Chi-restraints excluded: chain I residue 112 LYS
Chi-restraints excluded: chain I residue 178 LEU
Chi-restraints excluded: chain I residue 228 GLN
Chi-restraints excluded: chain K residue 105 GLU
Chi-restraints excluded: chain K residue 178 LEU
Chi-restraints excluded: chain K residue 193 ASP
Chi-restraints excluded: chain K residue 224 GLU
Chi-restraints excluded: chain L residue 105 GLU
Chi-restraints excluded: chain L residue 193 ASP
Chi-restraints excluded: chain M residue 92 VAL
Chi-restraints excluded: chain M residue 105 GLU
Chi-restraints excluded: chain M residue 178 LEU
Chi-restraints excluded: chain M residue 190 THR
Chi-restraints excluded: chain M residue 193 ASP
Chi-restraints excluded: chain M residue 224 GLU
Chi-restraints excluded: chain N residue 105 GLU
Chi-restraints excluded: chain N residue 193 ASP
Chi-restraints excluded: chain N residue 221 SER
Chi-restraints excluded: chain O residue 105 GLU
Chi-restraints excluded: chain O residue 178 LEU
Chi-restraints excluded: chain O residue 190 THR
Chi-restraints excluded: chain O residue 193 ASP
Chi-restraints excluded: chain P residue 112 LYS
Chi-restraints excluded: chain P residue 178 LEU
Chi-restraints excluded: chain P residue 228 GLN
Chi-restraints excluded: chain Q residue 105 GLU
Chi-restraints excluded: chain Q residue 178 LEU
Chi-restraints excluded: chain Q residue 190 THR
Chi-restraints excluded: chain Q residue 193 ASP
Chi-restraints excluded: chain R residue 105 GLU
Chi-restraints excluded: chain R residue 193 ASP
Chi-restraints excluded: chain R residue 204 LYS
Chi-restraints excluded: chain S residue 159 THR
Chi-restraints excluded: chain U residue 105 GLU
Chi-restraints excluded: chain U residue 178 LEU
Chi-restraints excluded: chain U residue 193 ASP
Chi-restraints excluded: chain U residue 224 GLU
Chi-restraints excluded: chain V residue 105 GLU
Chi-restraints excluded: chain V residue 193 ASP
Chi-restraints excluded: chain V residue 204 LYS
Chi-restraints excluded: chain V residue 221 SER
Chi-restraints excluded: chain W residue 112 LYS
Chi-restraints excluded: chain W residue 178 LEU
Chi-restraints excluded: chain W residue 228 GLN
Chi-restraints excluded: chain X residue 112 LYS
Chi-restraints excluded: chain X residue 178 LEU
Chi-restraints excluded: chain X residue 228 GLN
Chi-restraints excluded: chain Z residue 92 VAL
Chi-restraints excluded: chain 1 residue 92 VAL
Chi-restraints excluded: chain 3 residue 92 VAL
Chi-restraints excluded: chain 3 residue 105 GLU
Chi-restraints excluded: chain 3 residue 171 SER
Chi-restraints excluded: chain 3 residue 178 LEU
Chi-restraints excluded: chain 3 residue 190 THR
Chi-restraints excluded: chain 3 residue 193 ASP
Chi-restraints excluded: chain 3 residue 224 GLU
Chi-restraints excluded: chain 4 residue 112 LYS
Chi-restraints excluded: chain 4 residue 178 LEU
Chi-restraints excluded: chain 4 residue 193 ASP
Chi-restraints excluded: chain 4 residue 228 GLN
Chi-restraints excluded: chain 6 residue 105 GLU
Chi-restraints excluded: chain 6 residue 193 ASP
Chi-restraints excluded: chain 6 residue 204 LYS
Chi-restraints excluded: chain 6 residue 221 SER
Chi-restraints excluded: chain 7 residue 105 GLU
Chi-restraints excluded: chain 7 residue 171 SER
Chi-restraints excluded: chain 7 residue 178 LEU
Chi-restraints excluded: chain 7 residue 193 ASP
Chi-restraints excluded: chain 7 residue 224 GLU
Chi-restraints excluded: chain 8 residue 105 GLU
Chi-restraints excluded: chain 9 residue 92 VAL
Chi-restraints excluded: chain 9 residue 105 GLU
Chi-restraints excluded: chain 9 residue 178 LEU
Chi-restraints excluded: chain 9 residue 193 ASP
Chi-restraints excluded: chain 9 residue 224 GLU
Chi-restraints excluded: chain b residue 112 LYS
Chi-restraints excluded: chain b residue 178 LEU
Chi-restraints excluded: chain b residue 228 GLN
Chi-restraints excluded: chain c residue 105 GLU
Chi-restraints excluded: chain c residue 193 ASP
Chi-restraints excluded: chain c residue 221 SER
Chi-restraints excluded: chain f residue 92 VAL
Chi-restraints excluded: chain h residue 112 LYS
Chi-restraints excluded: chain h residue 178 LEU
Chi-restraints excluded: chain h residue 193 ASP
Chi-restraints excluded: chain h residue 228 GLN
Chi-restraints excluded: chain j residue 159 THR
Chi-restraints excluded: chain k residue 112 LYS
Chi-restraints excluded: chain k residue 178 LEU
Chi-restraints excluded: chain k residue 228 GLN
Chi-restraints excluded: chain l residue 112 LYS
Chi-restraints excluded: chain l residue 178 LEU
Chi-restraints excluded: chain l residue 228 GLN
Chi-restraints excluded: chain o residue 105 GLU
Chi-restraints excluded: chain o residue 193 ASP
Chi-restraints excluded: chain p residue 105 GLU
Chi-restraints excluded: chain p residue 178 LEU
Chi-restraints excluded: chain p residue 190 THR
Chi-restraints excluded: chain p residue 193 ASP
Chi-restraints excluded: chain p residue 224 GLU
Chi-restraints excluded: chain q residue 105 GLU
Chi-restraints excluded: chain q residue 193 ASP
Chi-restraints excluded: chain q residue 221 SER
Chi-restraints excluded: chain r residue 105 GLU
Chi-restraints excluded: chain r residue 178 LEU
Chi-restraints excluded: chain r residue 190 THR
Chi-restraints excluded: chain r residue 193 ASP
Chi-restraints excluded: chain r residue 224 GLU
Chi-restraints excluded: chain s residue 92 VAL
Chi-restraints excluded: chain u residue 112 LYS
Chi-restraints excluded: chain u residue 178 LEU
Chi-restraints excluded: chain u residue 228 GLN
Chi-restraints excluded: chain w residue 105 GLU
Chi-restraints excluded: chain w residue 193 ASP
Chi-restraints excluded: chain w residue 204 LYS
Chi-restraints excluded: chain x residue 92 VAL
Chi-restraints excluded: chain x residue 105 GLU
Chi-restraints excluded: chain x residue 171 SER
Chi-restraints excluded: chain x residue 178 LEU
Chi-restraints excluded: chain x residue 190 THR
Chi-restraints excluded: chain x residue 193 ASP
Chi-restraints excluded: chain x residue 224 GLU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
number of chunks: 900
random chunks:
chunk 381 optimal weight: 0.7980
chunk 218 optimal weight: 0.0980
chunk 342 optimal weight: 0.7980
chunk 230 optimal weight: 7.9990
chunk 616 optimal weight: 2.9990
chunk 84 optimal weight: 3.9990
chunk 883 optimal weight: 7.9990
chunk 746 optimal weight: 0.9990
chunk 325 optimal weight: 4.9990
chunk 784 optimal weight: 1.9990
chunk 610 optimal weight: 0.7980
overall best weight: 0.6982
-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
Flipped N/Q/H residues before XYZ refinement:
A 84 GLN
E 196 GLN
H 196 GLN
L 196 GLN
N 196 GLN
Z 84 GLN
0 84 GLN
1 84 GLN
6 196 GLN
8 196 GLN
n 84 GLN
s 84 GLN
t 84 GLN
Total number of N/Q/H flips: 13
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3295 r_free = 0.3295 target = 0.119251 restraints weight = None |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.3029 r_free = 0.3029 target = 0.099860 restraints weight = 75778.086|
|-----------------------------------------------------------------------------|
r_work (start): 0.3019 rms_B_bonded: 1.50
r_work: 0.2880 rms_B_bonded: 2.13 restraints_weight: 0.5000
r_work: 0.2733 rms_B_bonded: 3.54 restraints_weight: 0.2500
r_work (final): 0.2733
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8521
moved from start: 0.2778
Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
Bond : 0.002 0.020 70560 Z= 0.130
Angle : 0.399 6.974 95640 Z= 0.217
Chirality : 0.046 0.136 11220
Planarity : 0.003 0.034 12480
Dihedral : 4.418 79.531 10116
Min Nonbonded Distance : 2.590
Molprobity Statistics.
All-atom Clashscore : 5.66
Ramachandran Plot:
Outliers : 0.00 %
Allowed : 1.29 %
Favored : 98.71 %
Rotamer:
Outliers : 2.25 %
Allowed : 15.88 %
Favored : 81.86 %
Cbeta Deviations : 0.00 %
Peptide Plane:
Cis-proline : 0.00 %
Cis-general : 0.00 %
Twisted Proline : 0.00 %
Twisted General : 0.00 %
Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
whole: 1.23 (0.09), residues: 9300
helix: 2.17 (0.08), residues: 4440
sheet: -1.76 (0.10), residues: 2280
loop : 1.22 (0.13), residues: 2580
Max deviation from planes:
Type MaxDev MeanDev LineInFile
TRP 0.007 0.001 TRP d 125
HIS 0.002 0.000 HIS c 146
PHE 0.005 0.001 PHE r 95
TYR 0.007 0.001 TYR 0 114
ARG 0.003 0.000 ARG 3 94
Origin is already at (0, 0, 0), no shifts will be applied
===============================================================================
Job complete
usr+sys time: 64748.89 seconds
wall clock time: 1104 minutes 21.49 seconds (66261.49 seconds total)