Detailed results of HR3102A_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 2302
# INTRA-RESIDUE RESTRAINTS (I=J) : 462
# SEQUENTIAL RESTRAINTS (I-J)=1 : 508
# BACKBONE-BACKBONE : 90
# BACKBONE-SIDE CHAIN : 61
# SIDE CHAIN-SIDE CHAIN : 357
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 707
# BACKBONE-BACKBONE : 171
# BACKBONE-SIDE CHAIN : 202
# SIDE CHAIN-SIDE CHAIN : 334
# LONG RANGE RESTRAINTS (I-J)>=5 : 625
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 2302
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 0.0 0.0 0.0 0.0 0.0
GLY 2 0 0.0 0.0 0.0 0.0 0.0
HIS 3 1 0.0 0.0 0.0 0.0 0.0
HIS 4 0 0.0 0.0 0.0 0.0 0.0
HIS 5 0 0.0 0.0 0.0 0.0 0.0
HIS 6 0 0.0 0.0 0.0 0.0 0.0
HIS 7 0 0.0 0.0 0.0 0.0 0.0
HIS 8 0 0.0 0.0 0.0 0.0 0.0
SER 9 0 0.0 0.0 0.0 0.0 0.0
HIS 10 0 0.0 0.0 0.0 0.0 0.0
PRO 11 0 9.5 1.0 1.5 7.0 0.0
ASN 12 0 8.5 4.0 4.5 0.0 0.0
GLU 13 4 17.0 7.0 5.0 5.0 0.0
GLU 14 5 14.0 7.0 7.0 0.0 0.0
ALA 15 1 16.5 5.0 11.5 0.0 0.0
ARG 16 9 29.5 6.5 11.5 11.5 0.0
LEU 17 11 51.5 8.5 22.0 21.0 0.0
ASP 18 3 22.5 7.5 15.0 0.0 0.0
ILE 19 13 37.0 9.5 18.0 9.5 0.0
LEU 20 10 52.0 9.0 13.0 30.0 0.0
LYS 21 21 33.0 7.0 20.5 5.5 0.0
ILE 22 14 29.5 10.5 19.0 0.0 0.0
HIS 23 3 19.0 7.0 7.0 5.0 0.0
SER 24 3 26.5 4.5 13.0 9.0 0.0
ARG 25 13 21.5 9.5 12.0 0.0 0.0
LYS 26 13 10.5 9.0 1.5 0.0 0.0
MET 27 10 29.0 8.0 10.5 10.5 0.0
ASN 28 6 22.5 9.5 0.0 13.0 0.0
LEU 29 10 37.0 9.5 14.0 13.5 0.0
THR 30 3 22.0 7.5 8.0 6.5 0.0
ARG 31 9 9.5 8.5 1.0 0.0 0.0
GLY 32 0 7.5 7.5 0.0 0.0 0.0
ILE 33 11 43.0 6.0 22.5 14.5 0.0
ASN 34 7 19.0 5.5 8.5 5.0 0.0
LEU 35 10 43.5 5.0 13.5 25.0 0.0
ARG 36 14 21.5 7.5 5.0 9.0 0.0
LYS 37 12 37.0 10.0 20.5 6.5 0.0
ILE 38 9 52.0 11.5 14.5 26.0 0.0
ALA 39 1 35.5 8.0 10.0 17.5 0.0
GLU 40 5 16.0 4.5 8.5 3.0 0.0
LEU 41 12 30.0 6.5 15.0 8.5 0.0
MET 42 9 44.0 5.5 14.5 24.0 0.0
PRO 43 0 7.5 2.5 2.5 2.5 0.0
GLY 44 0 3.5 2.0 0.0 1.5 0.0
ALA 45 1 17.0 2.0 9.5 5.5 0.0
SER 46 0 9.5 4.0 4.0 1.5 0.0
GLY 47 0 15.0 4.5 5.5 5.0 0.0
ALA 48 1 11.0 4.0 6.5 0.5 0.0
GLU 49 6 20.0 6.0 9.5 4.5 0.0
VAL 50 5 40.5 7.5 11.0 22.0 0.0
LYS 51 10 24.0 8.0 11.0 5.0 0.0
GLY 52 0 15.5 6.5 7.0 2.0 0.0
VAL 53 5 47.0 5.0 14.5 27.5 0.0
CYS 54 1 21.0 5.5 7.5 8.0 0.0
THR 55 3 19.5 6.5 11.5 1.5 0.0
GLU 56 5 32.5 8.0 14.5 10.0 0.0
ALA 57 1 30.5 6.0 11.0 13.5 0.0
GLY 58 0 15.5 4.0 7.5 4.0 0.0
MET 59 10 21.0 6.0 15.0 0.0 0.0
TYR 60 7 31.5 7.0 15.5 9.0 0.0
ALA 61 1 34.0 7.5 10.5 16.0 0.0
LEU 62 9 22.0 9.5 12.0 0.5 0.0
ARG 63 12 19.0 9.5 9.5 0.0 0.0
GLU 64 6 20.5 9.0 11.5 0.0 0.0
ARG 65 8 12.0 7.5 4.5 0.0 0.0
ARG 66 9 24.5 7.5 10.5 6.5 0.0
VAL 67 5 15.0 9.5 0.0 5.5 0.0
HIS 68 3 20.5 9.0 3.5 8.0 0.0
VAL 69 5 41.0 8.0 5.5 27.5 0.0
THR 70 2 15.5 5.5 7.5 2.5 0.0
GLN 71 8 40.0 5.5 7.0 27.5 0.0
GLU 72 4 13.0 6.5 5.5 1.0 0.0
ASP 73 1 23.0 5.5 11.0 6.5 0.0
PHE 74 2 50.0 6.0 8.5 35.5 0.0
GLU 75 5 23.0 6.0 10.0 7.0 0.0
MET 76 13 16.5 6.0 7.5 3.0 0.0
ALA 77 1 30.5 5.5 9.5 15.5 0.0
VAL 78 5 45.5 7.5 16.0 22.0 0.0
ALA 79 1 18.0 6.5 9.5 2.0 0.0
LYS 80 24 19.0 7.5 10.0 1.5 0.0
VAL 81 5 36.5 11.0 9.5 16.0 0.0
MET 82 11 26.5 7.0 8.0 11.5 0.0
GLN 83 4 12.5 4.5 8.0 0.0 0.0
LYS 84 10 7.5 7.0 0.5 0.0 0.0
ASP 85 1 5.0 5.0 0.0 0.0 0.0
SER 86 0 0.5 0.5 0.0 0.0 0.0
# TOTAL 462 1840.0 508.0 707.0 625.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 2302.0
List of conformationally-resticting NOE constraints
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 3.19 1.39 0.48
assign ((resid 11 and name HB1 )) ( (resid 12 and name HN )) 4.39 2.59 0.66
assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 5.04 3.24 0.76
assign ((resid 12 and name HB2 )) ( (resid 13 and name HN )) 4.02 2.22 0.60
assign ((resid 13 and name HN )) ( (resid 13 and name HB2 )) 3.36 1.56 0.50
assign ((resid 13 and name HN )) ( (resid 13 and name HB1 )) 3.36 1.56 0.50
assign ((resid 13 and name HN )) ( (resid 14 and name HN )) 4.10 2.30 0.62
assign ((resid 13 and name HB1 )) ( (resid 14 and name HN )) 4.15 2.35 0.62
assign ((resid 14 and name HN )) ( (resid 15 and name HN )) 2.67 0.87 0.40
assign ((resid 13 and name HN )) ( (resid 15 and name HN )) 4.30 2.50 0.65
assign ((resid 15 and name HN )) ( (resid 15 and name HB* )) 2.80 1.00 0.42
assign ((resid 15 and name HN )) ( (resid 16 and name HN )) 3.44 1.64 0.52
assign ((resid 15 and name HN )) ( (resid 17 and name HN )) 4.05 2.25 0.61
assign ((resid 13 and name HA )) ( (resid 16 and name HN )) 4.96 3.16 0.74
assign ((resid 14 and name HN )) ( (resid 16 and name HN )) 4.80 3.00 0.72
assign ((resid 16 and name HN )) ( (resid 18 and name HN )) 5.10 3.30 0.77
assign ((resid 14 and name HA )) ( (resid 16 and name HN )) 4.74 2.94 0.71
assign ((resid 15 and name HB* )) ( (resid 16 and name HN )) 3.56 1.76 0.53
assign ((resid 16 and name HN )) ( (resid 16 and name HB1 )) 3.68 1.88 0.55
assign ((resid 16 and name HN )) ( (resid 16 and name HB2 )) 3.71 1.91 0.56
assign ((resid 16 and name HN )) ( (resid 16 and name HG2 )) 4.36 2.56 0.65
assign ((resid 16 and name HN )) ( (resid 16 and name HG1 )) 4.36 2.56 0.65
assign ((resid 16 and name HN )) ( (resid 17 and name HN )) 3.53 1.73 0.53
assign ((resid 13 and name HA )) ( (resid 17 and name HN )) 5.97 4.17 0.90
assign ((resid 15 and name HA )) ( (resid 17 and name HN )) 5.87 4.07 0.88
assign ((resid 16 and name HB1 )) ( (resid 17 and name HN )) 4.07 2.27 0.61
assign ((resid 16 and name HB2 )) ( (resid 17 and name HN )) 4.19 2.39 0.63
assign ((resid 16 and name HG2 )) ( (resid 17 and name HN )) 3.50 1.70 0.53
assign ((resid 16 and name HG1 )) ( (resid 17 and name HN )) 3.50 1.70 0.53
assign ((resid 17 and name HN )) ( (resid 17 and name HB2 )) 3.28 1.48 0.49
assign ((resid 17 and name HN )) ( (resid 17 and name HB1 )) 3.21 1.41 0.48
assign ((resid 15 and name HB* )) ( (resid 17 and name HN )) 4.69 2.89 0.70
assign ((resid 17 and name HN )) ( (resid 17 and name HG )) 5.04 3.24 0.76
assign ((resid 17 and name HN )) ( (resid 17 and name HD1* )) 4.52 2.72 0.68
assign ((resid 17 and name HN )) ( (resid 20 and name HD1* )) 4.87 3.07 0.73
assign ((resid 17 and name HN )) ( (resid 17 and name HD2* )) 4.44 2.64 0.67
assign ((resid 14 and name HA )) ( (resid 18 and name HN )) 4.59 2.79 0.69
assign ((resid 15 and name HA )) ( (resid 18 and name HN )) 3.84 2.04 0.58
assign ((resid 17 and name HB2 )) ( (resid 18 and name HN )) 4.45 2.65 0.67
assign ((resid 50 and name HN )) ( (resid 53 and name HG2* )) 4.83 3.03 0.72
assign ((resid 17 and name HB1 )) ( (resid 18 and name HN )) 3.60 1.80 0.54
assign ((resid 17 and name HG )) ( (resid 18 and name HN )) 4.06 2.26 0.61
assign ((resid 18 and name HN )) ( (resid 20 and name HD1* )) 5.75 3.95 0.86
assign ((resid 17 and name HD2* )) ( (resid 18 and name HN )) 4.98 3.18 0.75
assign ((resid 18 and name HN )) ( (resid 18 and name HB1 )) 3.57 1.77 0.54
assign ((resid 15 and name HA )) ( (resid 19 and name HN )) 5.55 3.75 0.83
assign ((resid 16 and name HA )) ( (resid 19 and name HN )) 4.22 2.42 0.63
assign ((resid 17 and name HA )) ( (resid 19 and name HN )) 4.77 2.97 0.72
assign ((resid 18 and name HN )) ( (resid 19 and name HN )) 3.51 1.71 0.53
assign ((resid 18 and name HB2 )) ( (resid 19 and name HN )) 3.91 2.11 0.59
assign ((resid 19 and name HN )) ( (resid 19 and name HG2* )) 3.85 2.05 0.58
assign ((resid 19 and name HN )) ( (resid 19 and name HG11 )) 2.85 1.05 0.43
assign ((resid 19 and name HN )) ( (resid 19 and name HG12 )) 3.54 1.74 0.53
assign ((resid 19 and name HN )) ( (resid 19 and name HD1* )) 3.76 1.96 0.56
assign ((resid 19 and name HN )) ( (resid 20 and name HN )) 3.38 1.58 0.51
assign ((resid 17 and name HA )) ( (resid 20 and name HN )) 3.62 1.82 0.54
assign ((resid 18 and name HN )) ( (resid 20 and name HN )) 4.70 2.90 0.70
assign ((resid 19 and name HG2* )) ( (resid 20 and name HN )) 3.90 2.10 0.59
assign ((resid 20 and name HN )) ( (resid 50 and name HG1* )) 4.06 2.26 0.61
assign ((resid 19 and name HB )) ( (resid 20 and name HN )) 3.39 1.59 0.51
assign ((resid 20 and name HN )) ( (resid 20 and name HB2 )) 3.55 1.75 0.53
assign ((resid 19 and name HG12 )) ( (resid 20 and name HN )) 5.27 3.47 0.79
assign ((resid 20 and name HN )) ( (resid 20 and name HG )) 3.40 1.60 0.51
assign ((resid 17 and name HD1* )) ( (resid 20 and name HN )) 4.02 2.22 0.60
assign ((resid 20 and name HN )) ( (resid 20 and name HD1* )) 3.66 1.86 0.55
assign ((resid 18 and name HA )) ( (resid 21 and name HN )) 3.91 2.11 0.59
assign ((resid 19 and name HN )) ( (resid 21 and name HN )) 4.79 2.99 0.72
assign ((resid 20 and name HN )) ( (resid 21 and name HN )) 3.53 1.73 0.53
assign ((resid 20 and name HB2 )) ( (resid 21 and name HN )) 3.59 1.79 0.54
assign ((resid 20 and name HB1 )) ( (resid 21 and name HN )) 4.06 2.26 0.61
assign ((resid 17 and name HD1* )) ( (resid 21 and name HN )) 3.88 2.08 0.58
assign ((resid 20 and name HD1* )) ( (resid 21 and name HN )) 4.63 2.83 0.69
assign ((resid 21 and name HN )) ( (resid 21 and name HB2 )) 3.19 1.39 0.48
assign ((resid 75 and name HG1 )) ( (resid 76 and name HN )) 3.44 1.64 0.52
assign ((resid 21 and name HN )) ( (resid 21 and name HB1 )) 3.65 1.85 0.55
assign ((resid 21 and name HN )) ( (resid 21 and name HG2 )) 3.84 2.04 0.58
assign ((resid 21 and name HN )) ( (resid 21 and name HG1 )) 3.13 1.33 0.47
assign ((resid 76 and name HN )) ( (resid 76 and name HB2 )) 3.19 1.39 0.48
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 3.66 1.86 0.55
assign ((resid 21 and name HN )) ( (resid 23 and name HN )) 4.91 3.11 0.74
assign ((resid 21 and name HN )) ( (resid 24 and name HN )) 5.48 3.68 0.82
assign ((resid 18 and name HA )) ( (resid 22 and name HN )) 5.37 3.57 0.81
assign ((resid 19 and name HA )) ( (resid 22 and name HN )) 4.23 2.43 0.63
assign ((resid 20 and name HN )) ( (resid 22 and name HN )) 5.24 3.44 0.79
assign ((resid 21 and name HB2 )) ( (resid 22 and name HN )) 3.82 2.02 0.57
assign ((resid 21 and name HB1 )) ( (resid 22 and name HN )) 3.79 1.99 0.57
assign ((resid 21 and name HG2 )) ( (resid 22 and name HN )) 5.74 3.94 0.86
assign ((resid 21 and name HG1 )) ( (resid 22 and name HN )) 4.66 2.86 0.70
assign ((resid 22 and name HN )) ( (resid 22 and name HB )) 3.22 1.42 0.48
assign ((resid 22 and name HN )) ( (resid 22 and name HG2* )) 3.97 2.17 0.60
assign ((resid 22 and name HN )) ( (resid 22 and name HG11 )) 3.42 1.62 0.51
assign ((resid 22 and name HN )) ( (resid 22 and name HG12 )) 3.82 2.02 0.57
assign ((resid 22 and name HN )) ( (resid 22 and name HD1* )) 4.02 2.22 0.60
assign ((resid 19 and name HA )) ( (resid 23 and name HN )) 4.87 3.07 0.73
assign ((resid 20 and name HA )) ( (resid 23 and name HN )) 4.70 2.90 0.70
assign ((resid 22 and name HN )) ( (resid 23 and name HN )) 3.67 1.87 0.55
assign ((resid 22 and name HB )) ( (resid 23 and name HN )) 3.46 1.66 0.52
assign ((resid 22 and name HG2* )) ( (resid 23 and name HN )) 3.87 2.07 0.58
assign ((resid 19 and name HG2* )) ( (resid 23 and name HN )) 4.43 2.63 0.66
assign ((resid 22 and name HD1* )) ( (resid 23 and name HN )) 4.61 2.81 0.69
assign ((resid 23 and name HN )) ( (resid 23 and name HD2 )) 4.20 2.40 0.63
assign ((resid 23 and name HN )) ( (resid 25 and name HN )) 4.54 2.74 0.68
assign ((resid 20 and name HA )) ( (resid 24 and name HN )) 4.38 2.58 0.66
assign ((resid 21 and name HA )) ( (resid 24 and name HN )) 3.91 2.11 0.59
assign ((resid 22 and name HN )) ( (resid 24 and name HN )) 5.89 4.09 0.88
assign ((resid 22 and name HA )) ( (resid 24 and name HN )) 4.76 2.96 0.71
assign ((resid 24 and name HN )) ( (resid 24 and name HB2 )) 3.67 1.87 0.55
assign ((resid 24 and name HN )) ( (resid 24 and name HB1 )) 3.67 1.87 0.55
assign ((resid 22 and name HA )) ( (resid 25 and name HN )) 4.24 2.44 0.64
assign ((resid 23 and name HA )) ( (resid 25 and name HN )) 4.29 2.49 0.64
assign ((resid 24 and name HN )) ( (resid 25 and name HN )) 3.04 1.24 0.46
assign ((resid 24 and name HB2 )) ( (resid 25 and name HN )) 5.02 3.22 0.75
assign ((resid 24 and name HB1 )) ( (resid 25 and name HN )) 5.02 3.22 0.75
assign ((resid 25 and name HN )) ( (resid 25 and name HB2 )) 3.60 1.80 0.54
assign ((resid 25 and name HN )) ( (resid 25 and name HB1 )) 3.60 1.80 0.54
assign ((resid 25 and name HN )) ( (resid 25 and name HG2 )) 4.17 2.37 0.63
assign ((resid 25 and name HN )) ( (resid 25 and name HG1 )) 4.17 2.37 0.63
assign ((resid 25 and name HN )) ( (resid 25 and name HD2 )) 6.02 4.22 0.90
assign ((resid 25 and name HN )) ( (resid 25 and name HD1 )) 6.02 4.22 0.90
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 3.74 1.94 0.56
assign ((resid 24 and name HN )) ( (resid 26 and name HN )) 4.58 2.78 0.69
assign ((resid 24 and name HA )) ( (resid 26 and name HN )) 3.83 2.03 0.57
assign ((resid 25 and name HB2 )) ( (resid 26 and name HN )) 4.46 2.66 0.67
assign ((resid 25 and name HB1 )) ( (resid 26 and name HN )) 4.46 2.66 0.67
assign ((resid 26 and name HN )) ( (resid 26 and name HG2 )) 4.68 2.88 0.70
assign ((resid 26 and name HN )) ( (resid 26 and name HG1 )) 4.68 2.88 0.70
assign ((resid 26 and name HN )) ( (resid 26 and name HB2 )) 3.58 1.78 0.54
assign ((resid 26 and name HN )) ( (resid 27 and name HN )) 3.38 1.58 0.51
assign ((resid 26 and name HG2 )) ( (resid 27 and name HN )) 6.15 4.35 0.92
assign ((resid 26 and name HG1 )) ( (resid 27 and name HN )) 6.15 4.35 0.92
assign ((resid 26 and name HB2 )) ( (resid 27 and name HN )) 4.24 2.44 0.64
assign ((resid 26 and name HB1 )) ( (resid 27 and name HN )) 3.98 2.18 0.60
assign ((resid 27 and name HN )) ( (resid 27 and name HG1 )) 3.24 1.44 0.49
assign ((resid 27 and name HN )) ( (resid 27 and name HE* )) 4.14 2.34 0.62
assign ((resid 27 and name HN )) ( (resid 28 and name HN )) 4.63 2.83 0.69
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 2.95 1.15 0.44
assign ((resid 27 and name HB2 )) ( (resid 28 and name HN )) 3.80 2.00 0.57
assign ((resid 27 and name HB1 )) ( (resid 28 and name HN )) 3.80 2.00 0.57
assign ((resid 27 and name HG2 )) ( (resid 28 and name HN )) 4.15 2.35 0.62
assign ((resid 27 and name HE* )) ( (resid 28 and name HN )) 4.66 2.86 0.70
assign ((resid 28 and name HN )) ( (resid 28 and name HB2 )) 3.19 1.39 0.48
assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 4.62 2.82 0.69
assign ((resid 28 and name HB1 )) ( (resid 28 and name HD22 )) 3.97 2.17 0.60
assign ((resid 28 and name HB2 )) ( (resid 28 and name HD22 )) 3.87 2.07 0.58
assign ((resid 28 and name HN )) ( (resid 28 and name HD21 )) 4.91 3.11 0.74
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 2.86 1.06 0.43
assign ((resid 28 and name HB1 )) ( (resid 29 and name HN )) 4.34 2.54 0.65
assign ((resid 28 and name HB2 )) ( (resid 29 and name HN )) 4.39 2.59 0.66
assign ((resid 29 and name HN )) ( (resid 29 and name HB2 )) 3.22 1.42 0.48
assign ((resid 29 and name HN )) ( (resid 29 and name HG )) 3.41 1.61 0.51
assign ((resid 29 and name HN )) ( (resid 29 and name HD1* )) 4.18 2.38 0.63
assign ((resid 29 and name HN )) ( (resid 30 and name HN )) 4.54 2.74 0.68
assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 2.96 1.16 0.44
assign ((resid 29 and name HB1 )) ( (resid 30 and name HN )) 3.70 1.90 0.56
assign ((resid 29 and name HB2 )) ( (resid 30 and name HN )) 3.86 2.06 0.58
assign ((resid 29 and name HD2* )) ( (resid 30 and name HN )) 3.89 2.09 0.58
assign ((resid 30 and name HN )) ( (resid 30 and name HG2* )) 3.38 1.58 0.51
assign ((resid 30 and name HN )) ( (resid 31 and name HN )) 4.82 3.02 0.72
assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 2.91 1.11 0.44
assign ((resid 30 and name HG2* )) ( (resid 31 and name HN )) 3.64 1.84 0.55
assign ((resid 31 and name HN )) ( (resid 31 and name HG2 )) 4.14 2.34 0.62
assign ((resid 31 and name HN )) ( (resid 31 and name HG1 )) 4.14 2.34 0.62
assign ((resid 31 and name HN )) ( (resid 32 and name HN )) 5.37 3.57 0.81
assign ((resid 31 and name HB2 )) ( (resid 32 and name HN )) 5.35 3.55 0.80
assign ((resid 31 and name HB1 )) ( (resid 32 and name HN )) 5.35 3.55 0.80
assign ((resid 31 and name HG1 )) ( (resid 32 and name HN )) 5.99 4.19 0.90
assign ((resid 32 and name HN )) ( (resid 33 and name HN )) 4.19 2.39 0.63
assign ((resid 33 and name HN )) ( (resid 33 and name HB )) 2.69 0.89 0.40
assign ((resid 33 and name HN )) ( (resid 33 and name HG2* )) 3.19 1.39 0.48
assign ((resid 33 and name HN )) ( (resid 33 and name HG12 )) 4.60 2.80 0.69
assign ((resid 33 and name HN )) ( (resid 33 and name HD1* )) 4.48 2.68 0.67
assign ((resid 33 and name HN )) ( (resid 34 and name HN )) 4.67 2.87 0.70
assign ((resid 33 and name HA )) ( (resid 34 and name HN )) 2.75 0.95 0.41
assign ((resid 33 and name HB )) ( (resid 34 and name HN )) 4.51 2.71 0.68
assign ((resid 34 and name HN )) ( (resid 71 and name HB1 )) 4.96 3.16 0.74
assign ((resid 33 and name HG2* )) ( (resid 34 and name HN )) 3.65 1.85 0.55
assign ((resid 33 and name HG12 )) ( (resid 34 and name HN )) 4.40 2.60 0.66
assign ((resid 33 and name HG11 )) ( (resid 34 and name HN )) 4.21 2.41 0.63
assign ((resid 33 and name HD1* )) ( (resid 34 and name HN )) 4.43 2.63 0.66
assign ((resid 34 and name HN )) ( (resid 34 and name HB2 )) 3.68 1.88 0.55
assign ((resid 34 and name HN )) ( (resid 34 and name HB1 )) 3.68 1.88 0.55
assign ((resid 34 and name HN )) ( (resid 34 and name HD22 )) 6.19 4.39 0.93
assign ((resid 34 and name HN )) ( (resid 35 and name HN )) 4.83 3.03 0.72
assign ((resid 34 and name HB1 )) ( (resid 34 and name HD22 )) 4.03 2.23 0.60
assign ((resid 34 and name HA )) ( (resid 35 and name HN )) 3.04 1.24 0.46
assign ((resid 35 and name HN )) ( (resid 35 and name HB1 )) 3.69 1.89 0.55
assign ((resid 35 and name HN )) ( (resid 35 and name HG )) 3.42 1.62 0.51
assign ((resid 35 and name HN )) ( (resid 35 and name HD2* )) 4.16 2.36 0.62
assign ((resid 35 and name HN )) ( (resid 35 and name HD1* )) 4.09 2.29 0.61
assign ((resid 35 and name HN )) ( (resid 36 and name HN )) 3.33 1.53 0.50
assign ((resid 35 and name HB2 )) ( (resid 36 and name HN )) 4.37 2.57 0.66
assign ((resid 35 and name HB1 )) ( (resid 36 and name HN )) 4.05 2.25 0.61
assign ((resid 35 and name HG )) ( (resid 36 and name HN )) 4.39 2.59 0.66
assign ((resid 35 and name HD2* )) ( (resid 36 and name HN )) 5.02 3.22 0.75
assign ((resid 35 and name HD1* )) ( (resid 36 and name HN )) 4.97 3.17 0.75
assign ((resid 36 and name HN )) ( (resid 36 and name HB2 )) 3.20 1.40 0.48
assign ((resid 36 and name HN )) ( (resid 36 and name HB1 )) 3.19 1.39 0.48
assign ((resid 36 and name HN )) ( (resid 38 and name HN )) 4.99 3.19 0.75
assign ((resid 35 and name HN )) ( (resid 37 and name HN )) 5.09 3.29 0.76
assign ((resid 35 and name HA )) ( (resid 37 and name HN )) 4.26 2.46 0.64
assign ((resid 36 and name HN )) ( (resid 37 and name HN )) 3.23 1.43 0.48
assign ((resid 36 and name HB2 )) ( (resid 37 and name HN )) 4.14 2.34 0.62
assign ((resid 36 and name HB1 )) ( (resid 37 and name HN )) 3.51 1.71 0.53
assign ((resid 36 and name HG2 )) ( (resid 37 and name HN )) 5.23 3.43 0.78
assign ((resid 36 and name HG1 )) ( (resid 37 and name HN )) 5.23 3.43 0.78
assign ((resid 37 and name HN )) ( (resid 37 and name HB1 )) 2.83 1.03 0.42
assign ((resid 37 and name HN )) ( (resid 37 and name HG2 )) 4.52 2.72 0.68
assign ((resid 37 and name HN )) ( (resid 37 and name HG1 )) 4.72 2.92 0.71
assign ((resid 37 and name HN )) ( (resid 37 and name HD2 )) 4.19 2.39 0.63
assign ((resid 37 and name HN )) ( (resid 38 and name HN )) 3.27 1.47 0.49
assign ((resid 35 and name HA )) ( (resid 38 and name HN )) 3.58 1.78 0.54
assign ((resid 37 and name HB1 )) ( (resid 38 and name HN )) 3.07 1.27 0.46
assign ((resid 37 and name HG2 )) ( (resid 38 and name HN )) 5.01 3.21 0.75
assign ((resid 37 and name HG1 )) ( (resid 38 and name HN )) 5.55 3.75 0.83
assign ((resid 37 and name HD2 )) ( (resid 38 and name HN )) 3.39 1.59 0.51
assign ((resid 38 and name HN )) ( (resid 38 and name HB )) 3.24 1.44 0.49
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assign ((resid 56 and name HG* )) ( (resid 77 and name HB* )) 3.66 1.86 0.55
assign ((resid 56 and name HG* )) ( (resid 80 and name HD* )) 4.97 3.17 0.75
assign ((resid 56 and name HG* )) ( (resid 81 and name HN )) 6.27 4.47 0.94
assign ((resid 56 and name HG* )) ( (resid 81 and name HG1* )) 5.44 3.64 0.82
assign ((resid 56 and name HG* )) ( (resid 81 and name HG2* )) 3.17 1.37 0.48
assign ((resid 57 and name HA )) ( (resid 60 and name HB* )) 4.23 2.43 0.63
assign ((resid 57 and name HA )) ( (resid 73 and name HB* )) 3.80 2.00 0.57
assign ((resid 60 and name HN )) ( (resid 60 and name HB* )) 3.07 1.27 0.46
assign ((resid 60 and name HA )) ( (resid 63 and name HD* )) 4.08 2.28 0.61
assign ((resid 60 and name HB* )) ( (resid 61 and name HN )) 3.26 1.46 0.49
assign ((resid 60 and name HB* )) ( (resid 61 and name HB* )) 5.14 3.34 0.77
assign ((resid 60 and name HB* )) ( (resid 69 and name HG1* )) 5.37 3.57 0.81
assign ((resid 60 and name HB* )) ( (resid 73 and name HA )) 4.48 2.68 0.67
assign ((resid 60 and name HD* )) ( (resid 63 and name HD* )) 4.50 2.70 0.68
assign ((resid 60 and name HD* )) ( (resid 76 and name HG* )) 6.27 4.47 0.94
assign ((resid 61 and name HN )) ( (resid 73 and name HB* )) 5.58 3.78 0.84
assign ((resid 63 and name HN )) ( (resid 63 and name HD* )) 4.60 2.80 0.69
assign ((resid 63 and name HA )) ( (resid 63 and name HD* )) 4.82 3.02 0.72
assign ((resid 63 and name HA )) ( (resid 65 and name HD* )) 6.22 4.42 0.93
assign ((resid 63 and name HB2 )) ( (resid 63 and name HD* )) 3.56 1.76 0.53
assign ((resid 63 and name HD* )) ( (resid 64 and name HN )) 6.21 4.41 0.93
assign ((resid 64 and name HN )) ( (resid 65 and name HG* )) 4.92 3.12 0.74
assign ((resid 64 and name HN )) ( (resid 65 and name HD* )) 6.27 4.47 0.94
assign ((resid 64 and name HA )) ( (resid 65 and name HG* )) 5.20 3.40 0.78
assign ((resid 64 and name HA )) ( (resid 65 and name HD* )) 5.38 3.58 0.81
assign ((resid 65 and name HN )) ( (resid 65 and name HG* )) 3.23 1.43 0.48
assign ((resid 65 and name HN )) ( (resid 65 and name HD* )) 4.15 2.35 0.62
assign ((resid 65 and name HA )) ( (resid 65 and name HG* )) 3.14 1.34 0.47
assign ((resid 65 and name HB* )) ( (resid 65 and name HD* )) 3.09 1.29 0.46
assign ((resid 65 and name HG* )) ( (resid 66 and name HN )) 4.79 2.99 0.72
assign ((resid 65 and name HD* )) ( (resid 66 and name HN )) 5.40 3.60 0.81
assign ((resid 66 and name HB1 )) ( (resid 66 and name HD* )) 3.61 1.81 0.54
assign ((resid 66 and name HD* )) ( (resid 67 and name HN )) 5.48 3.68 0.82
assign ((resid 66 and name HD* )) ( (resid 69 and name HA )) 5.94 4.14 0.89
assign ((resid 66 and name HD* )) ( (resid 70 and name HG2* )) 4.12 2.32 0.62
assign ((resid 67 and name HB )) ( (resid 68 and name HB* )) 5.10 3.30 0.77
assign ((resid 67 and name HG1* )) ( (resid 68 and name HB* )) 5.98 4.18 0.90
assign ((resid 67 and name HG2* )) ( (resid 68 and name HB* )) 5.82 4.02 0.87
assign ((resid 68 and name HN )) ( (resid 68 and name HB* )) 3.11 1.31 0.47
assign ((resid 68 and name HB* )) ( (resid 69 and name HN )) 3.41 1.61 0.51
assign ((resid 68 and name HB* )) ( (resid 69 and name HG2* )) 5.16 3.36 0.77
assign ((resid 68 and name HB* )) ( (resid 70 and name HG2* )) 4.08 2.28 0.61
assign ((resid 69 and name HA )) ( (resid 73 and name HB* )) 4.39 2.59 0.66
assign ((resid 69 and name HB )) ( (resid 73 and name HB* )) 6.27 4.47 0.94
assign ((resid 69 and name HG1* )) ( (resid 73 and name HB* )) 3.23 1.43 0.48
assign ((resid 69 and name HG2* )) ( (resid 73 and name HB* )) 5.65 3.85 0.85
assign ((resid 71 and name HA )) ( (resid 71 and name HG* )) 3.48 1.68 0.52
assign ((resid 71 and name HA )) ( (resid 71 and name HE* )) 5.53 3.73 0.83
assign ((resid 71 and name HB2 )) ( (resid 71 and name HE* )) 4.77 2.97 0.72
assign ((resid 71 and name HG* )) ( (resid 71 and name HE* )) 3.12 1.32 0.47
assign ((resid 71 and name HG* )) ( (resid 72 and name HN )) 3.77 1.97 0.57
assign ((resid 71 and name HG* )) ( (resid 72 and name HA )) 6.27 4.47 0.94
assign ((resid 71 and name HG* )) ( (resid 74 and name HD* )) 6.27 4.47 0.94
assign ((resid 71 and name HG* )) ( (resid 75 and name HG2 )) 3.90 2.10 0.59
assign ((resid 71 and name HG* )) ( (resid 75 and name HG1 )) 5.61 3.81 0.84
assign ((resid 72 and name HN )) ( (resid 72 and name HG* )) 3.68 1.88 0.55
assign ((resid 72 and name HA )) ( (resid 75 and name HB* )) 4.24 2.44 0.64
assign ((resid 72 and name HG* )) ( (resid 73 and name HN )) 4.78 2.98 0.72
assign ((resid 73 and name HN )) ( (resid 73 and name HB* )) 3.31 1.51 0.50
assign ((resid 73 and name HB* )) ( (resid 74 and name HB2 )) 4.73 2.93 0.71
assign ((resid 73 and name HB* )) ( (resid 74 and name HD* )) 4.35 2.55 0.65
assign ((resid 75 and name HN )) ( (resid 75 and name HB* )) 3.30 1.50 0.50
assign ((resid 75 and name HB* )) ( (resid 76 and name HN )) 3.78 1.98 0.57
assign ((resid 75 and name HB* )) ( (resid 78 and name HN )) 5.87 4.07 0.88
assign ((resid 75 and name HB* )) ( (resid 79 and name HN )) 5.23 3.43 0.78
assign ((resid 76 and name HN )) ( (resid 76 and name HG* )) 3.27 1.47 0.49
assign ((resid 78 and name HA )) ( (resid 82 and name HG* )) 4.10 2.30 0.62
assign ((resid 78 and name HG2* )) ( (resid 82 and name HG* )) 5.15 3.35 0.77
assign ((resid 79 and name HA )) ( (resid 82 and name HG* )) 4.88 3.08 0.73
assign ((resid 80 and name HN )) ( (resid 80 and name HD* )) 4.82 3.02 0.72
assign ((resid 80 and name HA )) ( (resid 80 and name HD* )) 4.16 2.36 0.62
assign ((resid 80 and name HA )) ( (resid 83 and name HB* )) 5.72 3.92 0.86
assign ((resid 80 and name HA )) ( (resid 83 and name HG* )) 4.77 2.97 0.72
assign ((resid 80 and name HB2 )) ( (resid 80 and name HD* )) 3.47 1.67 0.52
assign ((resid 80 and name HB2 )) ( (resid 80 and name HE* )) 4.50 2.70 0.68
assign ((resid 80 and name HB1 )) ( (resid 80 and name HD* )) 3.70 1.90 0.56
assign ((resid 80 and name HB1 )) ( (resid 80 and name HE* )) 4.74 2.94 0.71
assign ((resid 80 and name HG2 )) ( (resid 80 and name HE* )) 3.66 1.86 0.55
assign ((resid 80 and name HG1 )) ( (resid 80 and name HE* )) 3.69 1.89 0.55
assign ((resid 80 and name HG1 )) ( (resid 83 and name HG* )) 5.14 3.34 0.77
assign ((resid 80 and name HD* )) ( (resid 81 and name HN )) 5.91 4.11 0.89
assign ((resid 81 and name HB )) ( (resid 82 and name HG* )) 3.86 2.06 0.58
assign ((resid 81 and name HG1* )) ( (resid 82 and name HG* )) 4.59 2.79 0.69
assign ((resid 82 and name HN )) ( (resid 82 and name HG* )) 3.26 1.46 0.49
assign ((resid 82 and name HG* )) ( (resid 82 and name HE* )) 3.30 1.50 0.50
assign ((resid 82 and name HG* )) ( (resid 83 and name HN )) 5.30 3.50 0.80
assign ((resid 83 and name HN )) ( (resid 83 and name HG* )) 3.52 1.72 0.53
assign ((resid 83 and name HA )) ( (resid 83 and name HG* )) 3.31 1.51 0.50
assign ((resid 83 and name HG* )) ( (resid 84 and name HN )) 5.06 3.26 0.76
assign ((resid 84 and name HN )) ( (resid 84 and name HB* )) 3.39 1.59 0.51
assign ((resid 84 and name HN )) ( (resid 84 and name HG* )) 4.55 2.75 0.68
assign ((resid 84 and name HN )) ( (resid 84 and name HD* )) 5.07 3.27 0.76
assign ((resid 84 and name HA )) ( (resid 84 and name HD* )) 4.84 3.04 0.73
assign ((resid 84 and name HB* )) ( (resid 84 and name HD* )) 3.26 1.46 0.49
assign ((resid 84 and name HB* )) ( (resid 84 and name HE* )) 5.00 3.20 0.75
assign ((resid 84 and name HB* )) ( (resid 85 and name HN )) 3.91 2.11 0.59
assign ((resid 84 and name HG* )) ( (resid 85 and name HN )) 5.35 3.55 0.80
assign ((resid 85 and name HN )) ( (resid 85 and name HB* )) 3.26 1.46 0.49
list of removed NOE constraints
63-> LEU 20 HN - LEU 20 HB1 1.80 4.32 # NoRestrctn I [2.00 4.30] -- intra
147-> ASN 28 HB2 - ASN 28 HD21 1.80 3.98 # NoRestrctn I [2.10 3.57] -- intra
151-> LEU 29 HN - LEU 29 HB1 1.80 4.67 # NoRestrctn I [2.00 4.30] -- intra
189-> LEU 35 HN - LEU 35 HB2 1.80 4.59 # NoRestrctn I [2.00 4.30] -- intra
202-> ARG 36 HN - ARG 36 HG2 1.80 6.01 # NoRestrctn I [2.35 6.01] -- intra
203-> ARG 36 HN - ARG 36 HG1 1.80 6.01 # NoRestrctn I [2.35 6.01] -- intra
262-> MET 42 HN - MET 42 HB2 1.80 4.59 # NoRestrctn I [2.00 4.30] -- intra
263-> MET 42 HN - MET 42 HB1 1.80 4.59 # NoRestrctn I [2.00 4.30] -- intra
275-> SER 46 HA - GLY 47 HN 1.80 4.05 # NoRestrctn S [2.00 3.99] -- sequential
283-> GLU 49 HN - GLU 49 HB2 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
284-> GLU 49 HN - GLU 49 HB1 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
306-> LYS 51 HN - LYS 51 HG2 1.80 6.21 # NoRestrctn I [2.35 6.01] -- intra
307-> LYS 51 HN - LYS 51 HG1 1.80 6.21 # NoRestrctn I [2.35 6.01] -- intra
328-> CYS 54 HN - THR 55 HA 1.80 7.48 # NoRestrctn S [2.00 3.99] -- sequential
333-> CYS 54 HN - CYS 54 HB2 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
334-> CYS 54 HN - CYS 54 HB1 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
349-> GLU 56 HN - GLU 56 HB2 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
350-> GLU 56 HN - GLU 56 HB1 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
371-> MET 59 HN - MET 59 HB1 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
434-> ARG 65 HN - ARG 65 HA 1.80 3.11 # NoRestrctn I [2.22 2.95] -- intra
435-> ARG 65 HN - ARG 65 HB2 1.80 4.59 # NoRestrctn I [2.00 4.30] -- intra
436-> ARG 65 HN - ARG 65 HB1 1.80 4.59 # NoRestrctn I [2.00 4.30] -- intra
488-> ASP 73 HN - ASP 73 HB2 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
489-> ASP 73 HN - ASP 73 HB1 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
496-> PHE 74 HN - PHE 74 HB2 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
562-> MET 82 HN - MET 82 HB1 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
577-> LYS 84 HN - LYS 84 HB2 1.80 4.68 # NoRestrctn I [2.00 4.30] -- intra
578-> LYS 84 HN - LYS 84 HB1 1.80 4.68 # NoRestrctn I [2.00 4.30] -- intra
579-> LYS 84 HN - LYS 84 HG2 1.80 6.12 # NoRestrctn I [2.35 6.01] -- intra
580-> LYS 84 HN - LYS 84 HG1 1.80 6.12 # NoRestrctn I [2.35 6.01] -- intra
587-> ASP 85 HN - ASP 85 HB2 1.80 4.60 # NoRestrctn I [2.00 4.30] -- intra
588-> ASP 85 HN - ASP 85 HB1 1.80 4.60 # NoRestrctn I [2.00 4.30] -- intra
610-> SER 24 HN - ARG 25 HA 1.80 5.84 # NoRestrctn S [2.00 3.99] -- sequential
624-> LYS 26 HN - MET 27 HA 1.80 7.48 # NoRestrctn S [2.00 3.99] -- sequential
686-> GLY 44 HN - ALA 45 HB* 1.80 6.49 # NoRestrctn S [2.00 6.01] -- sequential
690-> GLY 47 HN - ALA 48 HB* 1.80 6.07 # NoRestrctn S [2.00 6.01] -- sequential
826-> LYS 80 HN - VAL 81 HA 1.80 6.05 # NoRestrctn S [2.00 3.99] -- sequential
844-> ASN 12 HA - GLU 13 HN 1.80 4.11 # NoRestrctn S [2.00 3.99] -- sequential
848-> GLU 13 HA - GLU 13 HG2 1.80 4.78 # NoRestrctn I [2.06 4.60] -- intra
849-> GLU 13 HA - GLU 13 HG1 1.80 4.73 # NoRestrctn I [2.06 4.60] -- intra
862-> GLU 14 HA - GLU 14 HG2 1.80 4.68 # NoRestrctn I [2.06 4.60] -- intra
863-> GLU 14 HA - GLU 14 HG1 1.80 4.68 # NoRestrctn I [2.06 4.60] -- intra
866-> ARG 16 HA - ARG 16 HG1 1.80 4.81 # NoRestrctn I [2.06 4.60] -- intra
876-> LEU 17 HA - LEU 17 HG 1.80 4.40 # NoRestrctn I [2.06 4.26] -- intra
903-> LEU 20 HA - LEU 20 HG 1.80 4.35 # NoRestrctn I [2.06 4.26] -- intra
948-> ARG 25 HA - ARG 25 HG2 1.80 4.66 # NoRestrctn I [2.06 4.60] -- intra
949-> ARG 25 HA - ARG 25 HG1 1.80 4.66 # NoRestrctn I [2.06 4.60] -- intra
962-> MET 27 HA - MET 27 HG1 1.80 4.70 # NoRestrctn I [2.06 4.60] -- intra
987-> ILE 33 HA - ILE 33 HG2* 1.80 4.05 # NoRestrctn I [2.63 3.78] -- intra
997-> ILE 33 HB - ILE 33 HD1* 1.80 3.88 # NoRestrctn I [2.63 3.78] -- intra
1001-> LEU 35 HA - LEU 35 HG 1.80 4.76 # NoRestrctn I [2.06 4.26] -- intra
1012-> ARG 36 HA - ARG 36 HG2 1.80 4.69 # NoRestrctn I [2.06 4.60] -- intra
1013-> ARG 36 HA - ARG 36 HG1 1.80 4.69 # NoRestrctn I [2.06 4.60] -- intra
1021-> LYS 37 HA - LYS 37 HG2 1.80 4.78 # NoRestrctn I [2.06 4.60] -- intra
1026-> ILE 38 HA - ILE 38 HG2* 1.80 3.93 # NoRestrctn I [2.63 3.78] -- intra
1033-> ILE 38 HB - ILE 38 HD1* 1.80 4.73 # NoRestrctn I [2.63 3.78] -- intra
1041-> GLU 40 HA - GLU 40 HG2 1.80 4.66 # NoRestrctn I [2.06 4.60] -- intra
1042-> GLU 40 HA - GLU 40 HG1 1.80 4.66 # NoRestrctn I [2.06 4.60] -- intra
1056-> MET 42 HA - PRO 43 HD2 1.80 4.62 # NoRestrctn S [2.00 3.95] -- sequential
1057-> MET 42 HA - PRO 43 HD1 1.80 4.62 # NoRestrctn S [2.00 3.95] -- sequential
1090-> MET 59 HA - MET 59 HG1 1.80 4.67 # NoRestrctn I [2.06 4.60] -- intra
1105-> LEU 62 HA - LEU 62 HB1 1.80 3.25 # NoRestrctn I [2.22 3.02] -- intra
1134-> GLN 71 HA - GLN 71 HG2 1.80 4.73 # NoRestrctn I [2.06 4.60] -- intra
1139-> GLN 71 HA - GLN 71 HG1 1.80 4.73 # NoRestrctn I [2.06 4.60] -- intra
1140-> ARG 16 HA - ARG 16 HG2 1.80 4.81 # NoRestrctn I [2.06 4.60] -- intra
1141-> GLU 72 HN - GLU 72 HB1 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
1142-> GLU 72 HA - GLU 72 HG2 1.80 4.70 # NoRestrctn I [2.06 4.60] -- intra
1143-> GLU 72 HA - GLU 72 HG1 1.80 4.70 # NoRestrctn I [2.06 4.60] -- intra
1197-> GLN 83 HA - GLN 83 HG2 1.80 4.63 # NoRestrctn I [2.06 4.60] -- intra
1198-> GLN 83 HA - GLN 83 HG1 1.80 4.63 # NoRestrctn I [2.06 4.60] -- intra
1637-> VAL 78 HA - ALA 79 HB* 1.80 6.91 # NoRestrctn S [2.00 6.01] -- sequential
1798-> GLU 64 HN - ARG 65 HA 1.80 5.40 # NoRestrctn S [2.00 3.99] -- sequential
2035-> GLU 13 HB* - GLU 14 HA 1.80 7.07 # NoRestrctn S [2.00 6.01] -- sequential
2050-> ARG 16 HA - ARG 16 HG* 1.80 4.17 # NoRestrctn I [2.23 4.01] -- intra
2070-> ASP 18 HB* - ILE 19 HA 1.80 6.67 # NoRestrctn S [2.00 6.01] -- sequential
2118-> ARG 25 HB* - ARG 25 HD* 1.80 3.78 # NoRestrctn I [2.53 3.73] -- intra
2123-> LYS 26 HA - LYS 26 HG* 1.80 4.19 # NoRestrctn I [2.23 4.01] -- intra
2143-> ARG 31 HN - ARG 31 HD* 1.80 6.16 # NoRestrctn I [2.29 6.01] -- intra
2146-> ARG 31 HB* - ARG 31 HG* 1.80 2.67 # NoRestrctn I [2.26 2.50] -- intra
2158-> ASN 34 HB* - ASN 34 HD22 1.80 3.94 # NoRestrctn I [2.38 3.90] -- intra
2162-> ARG 36 HN - ARG 36 HD* 1.80 6.19 # NoRestrctn I [2.29 6.01] -- intra
2196-> GLU 40 HA - GLU 40 HG* 1.80 4.03 # NoRestrctn I [2.23 4.01] -- intra
2203-> MET 42 HN - MET 42 HB* 1.80 3.99 # NoRestrctn I [2.29 3.93] -- intra
2205-> MET 42 HN - PRO 43 HB* 1.80 7.11 # NoRestrctn S [2.00 6.01] -- sequential
2206-> MET 42 HA - MET 42 HG* 1.80 4.24 # NoRestrctn I [2.23 4.01] -- intra
2207-> MET 42 HA - PRO 43 HD* 1.80 4.03 # NoRestrctn S [2.00 3.95] -- sequential
2260-> VAL 50 HN - LYS 51 HB* 1.80 6.64 # NoRestrctn S [2.00 6.01] -- sequential
2264-> LYS 51 HN - LYS 51 HD* 1.80 6.42 # NoRestrctn I [2.29 6.01] -- intra
2303-> TYR 60 HB* - ALA 61 HA 1.80 6.56 # NoRestrctn S [2.00 6.01] -- sequential
2325-> ARG 66 HN - ARG 66 HD* 1.80 6.74 # NoRestrctn I [2.29 6.01] -- intra
2351-> GLU 72 HA - GLU 72 HG* 1.80 4.01 # NoRestrctn I [2.23 4.01] -- intra
2382-> GLN 83 HN - GLN 83 HB* 1.80 3.98 # NoRestrctn I [2.29 3.93] -- intra
2385-> GLN 83 HB* - GLN 83 HG* 1.80 2.73 # NoRestrctn I [2.26 2.50] -- intra
====== TOTAL ======: 93
table of distance constraints violations
Residual Violations greater than 0.10
29-> ARG 16 HG3 - LEU 17 HN [ 1.80 4.03] 0.47 0.00 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.47 .. 0.51]
75-> GLU 75 HG3 - MET 76 HN [ 1.80 3.96] 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.39 0.00 0.00 - 3 [ 0.38 .. 0.39]
270-> GLY 44 HN - ALA 45 HN [ 1.80 4.22] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.14 .. 0.14]
459-> HIS 68 HD2 - VAL 69 HN [ 1.80 5.96] 0.48 0.28 0.41 0.27 0.29 0.23 0.31 0.48 0.30 0.46 0.25 0.30 0.32 0.29 0.41 0.25 0.28 0.43 0.25 0.27 - 20 [ 0.23 .. 0.48]
512-> GLU 75 HG2 - MET 76 HN [ 1.80 4.91] 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 - 3 [ 0.16 .. 0.18]
582-> LYS 84 HA - ASP 85 HN [ 1.80 3.42] 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
798-> ILE 38 HD1* - GLN 71 HE22 [ 1.80 4.43] 0.04 0.02 0.00 0.13 0.00 0.03 0.02 0.06 0.00 0.02 0.06 0.05 0.07 0.02 0.04 0.00 0.07 0.03 0.06 0.03 - 16 [ 0.02 .. 0.13]
1307-> ILE 19 HD1* - LEU 20 HD1* [ 1.80 5.12] 0.38 0.23 0.37 0.31 0.43 0.35 0.56 0.46 0.34 0.36 0.20 0.46 0.39 0.36 0.28 0.35 0.28 0.37 0.40 0.30 - 20 [ 0.20 .. 0.56]
1429-> THR 30 HA - HIS 68 HD2 [ 1.80 5.55] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.04 .. 0.27]
1577-> ALA 39 HA - MET 42 HE* [ 1.80 4.92] 0.00 0.10 0.00 0.00 0.00 0.02 0.00 0.04 0.04 0.00 0.05 0.00 0.06 0.07 0.00 0.04 0.00 0.00 0.00 0.00 - 8 [ 0.02 .. 0.10]
2058-> ARG 16 HD* - ALA 45 HB* [ 1.80 5.31] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.32 .. 0.32]
2060-> ARG 16 HE - MET 42 HB* [ 1.80 5.90] 0.00 0.00 0.55 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.03 .. 0.55]
2211-> MET 42 HB* - ALA 45 HB* [ 1.80 3.80] 0.00 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.27 .. 0.27]
2364-> ALA 79 HA - MET 82 HG* [ 1.80 5.61] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.00 0.10 - 4 [ 0.06 .. 0.11]
-------------------------------------------
Number of Violations greater than 0.10 3 3 3 4 3 5 2 3 2 3 3 2 3 2 4 2 2 4 2 2
-------------------------------------------
---- Summary Of Residual Distance Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
0.1 - 0.2 ang: 0 1 0 1 0 2 0 1 0 1 1 0 0 0 1 0 0 1 0 0 0.45
0.2 - 0.5 ang: 3 2 2 3 2 3 1 2 2 2 2 2 3 2 3 2 2 3 2 2 2.25
> 0.5 ang: 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0.15
Total : 23 18 14 31 16 22 20 18 18 29 16 15 14 18 23 19 17 18 15 18 19.10
Minimum Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Maximum Violation : 0.483 0.283 0.549 0.314 0.510 0.382 0.557 0.482 0.338 0.458 0.324 0.464 0.389 0.357 0.408 0.349 0.284 0.429 0.400 0.303 0.557
Max Intra Viol : 0.035 0.036 0.032 0.086 0.035 0.038 0.032 0.035 0.032 0.043 0.033 0.063 0.031 0.033 0.093 0.065 0.032 0.041 0.040 0.036 0.093
Max Seque Viol : 0.483 0.283 0.407 0.314 0.510 0.382 0.557 0.482 0.338 0.458 0.247 0.464 0.389 0.357 0.408 0.349 0.284 0.429 0.400 0.303 0.557
Max Medium Viol : 0.038 0.105 0.073 0.270 0.047 0.018 0.035 0.110 0.047 0.096 0.045 0.052 0.061 0.075 0.074 0.087 0.072 0.055 0.035 0.100 0.270
Max Long Viol : 0.073 0.065 0.549 0.133 0.097 0.079 0.071 0.064 0.073 0.071 0.324 0.096 0.267 0.092 0.070 0.069 0.079 0.050 0.096 0.088 0.549
Average Violation : 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.000 0.001 0.000 0.000 0.00061
Avge Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00015
Avge Seque Viol : 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.001 0.000 0.000 0.000 0.000 0.00037
Avge Mediu Viol : 0.002 0.001 0.001 0.001 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.00120
Avge Long Viol : 0.001 0.000 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00050
RMS Violation : 0.016 0.008 0.016 0.011 0.015 0.013 0.013 0.014 0.010 0.013 0.010 0.012 0.012 0.010 0.014 0.009 0.009 0.015 0.010 0.009 0.01218
RMS Intra : 0.002 0.002 0.002 0.004 0.001 0.002 0.001 0.002 0.002 0.003 0.001 0.003 0.002 0.002 0.004 0.003 0.002 0.002 0.002 0.002 0.00240
RMS Sequential : 0.002 0.006 0.004 0.013 0.003 0.001 0.003 0.006 0.004 0.005 0.003 0.004 0.003 0.005 0.005 0.005 0.004 0.003 0.002 0.005 0.00481
RMS Medium range : 0.028 0.013 0.020 0.016 0.027 0.022 0.024 0.024 0.017 0.022 0.012 0.020 0.019 0.017 0.024 0.016 0.015 0.026 0.018 0.015 0.02031
RMS Long range : 0.005 0.004 0.023 0.008 0.006 0.005 0.005 0.004 0.003 0.004 0.014 0.006 0.012 0.005 0.005 0.003 0.006 0.004 0.005 0.004 0.00797
Final --global-- Summary for 20 models, 2429 NOEs/model, 48580 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 29.544
Summ sq. viol : 7.212
Maximum viol : 0.557
Average viol : 0.00061
RMSD viol : 0.01218
Std. Dev. viol : 0.01217
RMS Intra : 0.00240
RMS Seque : 0.00481
RMS Medi : 0.02031
RMS Long : 0.00797
table of dihedral angle constraints violations
96-> [MET A 82] PSI -31.0 33.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 - 2 [ 0.0 .. 1.3]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0.05
> 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0.10
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 1.31
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Max PSI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 1.31
Average Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Avge PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.128 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.164 0.000 0.000 0.000 0.046
RMS Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.082 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.133 0.000 0.000 0.000 0.035
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
RMS PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.115 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.187 0.000 0.000 0.000 0.049
Final --global-- Summary for 20 models, 97 ACOs/model, 1940 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 2.12
Summ. Sq. Viol. : 2.37
Max. Viol. : 1.312
Avg. Viol. : 0.00109
RMS Viol. : 0.03494
Std. Dev. Viol. : 0.03492
JPEG image for inter-residue distance constraints per residue plot
S(phi)|S(psi) V/S Residue number
Text output from PDBStat of phi psi order
# CHAIN .GT. SUM.GT.
# RES ID DIH S(phi) S(psi) S(chi1) S(chi2) S(chi3) S(chi4) S(chi5) 0.90 1.6
# -----------------------------------------------------------------------------------
MET A 1 0.327 0.712 0.511 0.208
GLY A 2 0.209 0.299
HIS A 3 0.762 0.495 0.489 0.469
HIS A 4 0.825 0.720 0.657 0.684
HIS A 5 0.885 0.474 0.465 0.462
HIS A 6 0.690 0.389 0.553 0.429
HIS A 7 0.791 0.648 0.538 0.373
HIS A 8 0.817 0.626 0.702 0.618
SER A 9 0.769 0.272 0.564
HIS A 10 0.308 0.801 0.474 0.202
PRO A 11 0.990 0.980 0.925 0.870 11 11
ASN A 12 0.989 0.980 0.230 0.935 12 12
GLU A 13 0.999 1.000 1.000 1.000 0.983 13 13
GLU A 14 1.000 0.999 1.000 0.582 0.929 14 14
ALA A 15 1.000 0.999 15 15
ARG A 16 0.999 0.999 0.875 0.996 0.292 0.769 1.000 16 16
LEU A 17 1.000 1.000 1.000 1.000 17 17
ASP A 18 1.000 1.000 1.000 1.000 18 18
ILE A 19 1.000 1.000 1.000 1.000 19 19
LEU A 20 1.000 1.000 0.999 0.999 20 20
LYS A 21 1.000 1.000 1.000 1.000 0.998 0.997 21 21
ILE A 22 1.000 1.000 1.000 1.000 22 22
HIS A 23 1.000 0.999 0.999 0.996 23 23
SER A 24 0.999 0.997 1.000 24 24
ARG A 25 0.989 0.983 0.688 0.999 0.930 0.881 1.000 25 25
LYS A 26 0.984 0.985 0.999 0.854 1.000 0.998 26 26
MET A 27 0.966 0.992 0.842 0.992 0.483 27 27
ASN A 28 0.991 0.970 0.877 0.943 28 28
LEU A 29 0.974 0.995 0.999 1.000 29 29
THR A 30 0.993 0.973 0.999 30 30
ARG A 31 0.982 0.407 0.678 1.000 0.745 0.997 1.000
GLY A 32 0.339 0.924
ILE A 33 0.923 0.979 0.999 1.000 33 33
ASN A 34 0.968 0.998 0.999 0.990 34 34
LEU A 35 0.995 0.996 1.000 1.000 35 35
ARG A 36 1.000 1.000 0.999 0.935 0.670 0.709 1.000 36 36
LYS A 37 1.000 1.000 0.996 0.980 0.879 0.914 37 37
ILE A 38 1.000 1.000 0.999 0.999 38 38
ALA A 39 1.000 1.000 39 39
GLU A 40 1.000 1.000 1.000 0.919 0.979 40 40
LEU A 41 0.998 0.993 1.000 1.000 41 41
MET A 42 0.988 0.986 0.850 0.699 0.261 42 42
PRO A 43 0.996 0.430 0.969 0.940
GLY A 44 0.419 0.820
ALA A 45 0.814 0.989 45
SER A 46 0.964 0.981 0.769 46 46
GLY A 47 1.000 0.999 47 47
ALA A 48 1.000 1.000 48 48
GLU A 49 0.997 0.999 0.998 0.680 0.764 49 49
VAL A 50 1.000 1.000 1.000 50 50
LYS A 51 1.000 1.000 1.000 1.000 1.000 1.000 51 51
GLY A 52 1.000 1.000 52 52
VAL A 53 1.000 1.000 1.000 53 53
CYS A 54 1.000 1.000 1.000 54 54
THR A 55 1.000 1.000 1.000 55 55
GLU A 56 1.000 1.000 1.000 0.997 0.975 56 56
ALA A 57 1.000 1.000 57 57
GLY A 58 1.000 1.000 58 58
MET A 59 1.000 1.000 1.000 1.000 1.000 59 59
TYR A 60 1.000 1.000 0.987 0.506 60 60
ALA A 61 1.000 1.000 61 61
LEU A 62 1.000 0.999 1.000 1.000 62 62
ARG A 63 1.000 1.000 1.000 0.999 0.634 0.992 1.000 63 63
GLU A 64 1.000 1.000 0.999 0.999 0.913 64 64
ARG A 65 0.999 0.997 1.000 1.000 1.000 1.000 1.000 65 65
ARG A 66 0.975 0.992 0.998 0.999 0.736 0.459 1.000 66 66
VAL A 67 0.999 0.998 1.000 67 67
HIS A 68 0.983 0.987 1.000 0.998 68 68
VAL A 69 0.991 0.998 1.000 69 69
THR A 70 0.999 0.999 1.000 70 70
GLN A 71 1.000 1.000 1.000 0.946 0.913 71 71
GLU A 72 1.000 1.000 0.582 0.998 0.915 72 72
ASP A 73 1.000 1.000 0.999 0.601 73 73
PHE A 74 1.000 0.999 0.999 0.899 74 74
GLU A 75 1.000 0.999 0.763 0.997 0.856 75 75
MET A 76 1.000 1.000 1.000 1.000 1.000 76 76
ALA A 77 1.000 1.000 77 77
VAL A 78 1.000 1.000 1.000 78 78
ALA A 79 1.000 0.999 79 79
LYS A 80 0.999 1.000 1.000 0.999 0.999 0.999 80 80
VAL A 81 0.995 0.998 1.000 81 81
MET A 82 0.998 0.980 1.000 0.999 1.000 82 82
GLN A 83 0.998 0.983 0.999 0.766 0.867 83 83
LYS A 84 0.855 0.757 0.453 0.480 0.999 0.926
ASP A 85 0.535 0.375 0.435 0.903
SER A 86 0.712 1.000
JPEG image of S(phi)~Residue_number Plot
JPEG image of S(psi)~Residue_number Plot
Table of Backbone and Heavy Atom RMSD
Text report of backbone and heavy atom RMSD for ordered regions
>
> Kabsch RMSD data for family `HR3102A_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 1 is: 0.390
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 2 is: 0.375
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 3 is: 0.446
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 4 is: 0.486
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 5 is: 0.257
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 6 is: 0.380
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 7 is: 0.371
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 8 is: 0.429
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 9 is: 0.364
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 10 is: 0.454
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 11 is: 0.427
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 12 is: 0.324
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 13 is: 0.351
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 14 is: 0.246 (*)
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 15 is: 0.384
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 16 is: 0.307
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 17 is: 0.428
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 18 is: 0.468
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 19 is: 0.410
> Kabsch RMSD of backbone atoms in res. A[11..30],A[33..42],A[46..83],for model 20 is: 0.496
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[11..30],[33..42],[46..83], is: 0.390
> Range of RMSD values to reference struct. is 0.246 to 0.496
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 1 is: 0.701
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 2 is: 0.649
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 3 is: 0.829
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 4 is: 0.721
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 5 is: 0.506 (*)
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 6 is: 0.618
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 7 is: 0.532
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 8 is: 0.797
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 9 is: 0.695
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 10 is: 0.652
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 11 is: 0.685
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 12 is: 0.593
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 13 is: 0.647
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 14 is: 0.593
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 15 is: 0.612
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 16 is: 0.595
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 17 is: 0.644
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 18 is: 0.666
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 19 is: 0.784
> Kabsch RMSD of heavy atoms in res. A[11..30],A[33..42],A[46..83],for model 20 is: 0.716
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[11..30],[33..42],[46..83], is: 0.662
> Range of RMSD values to reference struct. is 0.506 to 0.829
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..86],for model 1 is: 3.638
> Kabsch RMSD of backb atoms in res. *[1..86],for model 2 is: 1.928 (*)
> Kabsch RMSD of backb atoms in res. *[1..86],for model 3 is: 3.053
> Kabsch RMSD of backb atoms in res. *[1..86],for model 4 is: 4.116
> Kabsch RMSD of backb atoms in res. *[1..86],for model 5 is: 2.349
> Kabsch RMSD of backb atoms in res. *[1..86],for model 6 is: 4.100
> Kabsch RMSD of backb atoms in res. *[1..86],for model 7 is: 3.108
> Kabsch RMSD of backb atoms in res. *[1..86],for model 8 is: 3.791
> Kabsch RMSD of backb atoms in res. *[1..86],for model 9 is: 2.372
> Kabsch RMSD of backb atoms in res. *[1..86],for model 10 is: 2.486
> Kabsch RMSD of backb atoms in res. *[1..86],for model 11 is: 5.085
> Kabsch RMSD of backb atoms in res. *[1..86],for model 12 is: 3.526
> Kabsch RMSD of backb atoms in res. *[1..86],for model 13 is: 2.625
> Kabsch RMSD of backb atoms in res. *[1..86],for model 14 is: 2.788
> Kabsch RMSD of backb atoms in res. *[1..86],for model 15 is: 3.134
> Kabsch RMSD of backb atoms in res. *[1..86],for model 16 is: 3.380
> Kabsch RMSD of backb atoms in res. *[1..86],for model 17 is: 2.862
> Kabsch RMSD of backb atoms in res. *[1..86],for model 18 is: 4.039
> Kabsch RMSD of backb atoms in res. *[1..86],for model 19 is: 4.893
> Kabsch RMSD of backb atoms in res. *[1..86],for model 20 is: 3.214
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..86], is: 3.324
> Range of RMSD values to reference struct. is 1.928 to 5.085
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 1 is: 4.032
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 2 is: 2.501 (*)
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 3 is: 3.546
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 4 is: 4.398
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 5 is: 2.573
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 6 is: 4.473
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 7 is: 3.202
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 8 is: 3.988
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 9 is: 2.897
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 10 is: 2.729
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 11 is: 5.249
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 12 is: 3.751
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 13 is: 3.013
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 14 is: 3.065
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 15 is: 3.473
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 16 is: 3.845
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 17 is: 3.235
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 18 is: 4.465
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 19 is: 5.092
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 20 is: 3.379
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..86], is: 3.645
> Range of RMSD values to reference struct. is 2.501 to 5.249
Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues
RMSD Values
all residues ordered residues selected residues
All backbone atoms 3.3 0.4 0.4
All heavy atoms 3.6 0.7 0.7
Contact Map (constraints list and 3D Coordinates)
JPEG image of Contact Map for Constraints
JPEG image of Contact Map for Coordinates
Output from PROCHECK
Ramachandran Plot for all models
Text summary of Ramachandran Plot
+----------<<< P R O C H E C K S U M M A R Y >>>----------+
| |
| HR3102A_R3Cons_em_bcr3_020.rin 0.0 1360 residues |
| |
| Ramachandran plot: 94.2% core 5.8% allow 0.0% gener 0.0% disall |
| |
+| All Ramachandrans: 2 labelled residues (out of1360) |
| Chi1-chi2 plots: 0 labelled residues (out of 900) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties - page $num_n
JPEG for all model Residue Properties - page $num_n
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
11 0.09
12 -1.16
13 0.75
14 0.91
15 0.68
16 1.06
17 1.13
18 1.30
19 1.01
20 1.13
21 1.20
22 1.01
23 0.63
24 0.37
25 0.21
26 -0.22
27 -0.82
28 -0.33
29 -0.42
30 -1.00
33 -1.15
34 -0.36
35 -0.19
36 1.14
37 1.16
38 0.84
39 0.99
40 0.66
41 -0.69
42 -1.64
46 -1.04
47 0.84
48 0.99
49 0.31
50 1.02
51 1.06
52 1.25
53 1.03
54 1.32
55 1.24
56 1.08
57 0.97
58 1.24
59 1.12
60 1.22
61 0.97
62 1.02
63 0.29
64 -0.67
65 -1.20
66 -0.42
67 -0.11
68 -0.41
69 -0.34
70 -0.47
71 0.97
72 1.00
73 1.14
74 1.22
75 0.98
76 1.12
77 0.99
78 1.05
79 0.95
80 0.62
81 0.08
82 -0.65
83 -1.24
#Reported_Model_Average 0.424
#Overall_Average_Reported 0.424
Procheck G-factors for all dihedral angles for each residue
JPEG image for residue all dihedral G-factors
Table of Procheck G-factors for all dihedrals for ordered residues
#alldih_gfactor
#Residue\Model average
11 0.09
12 -0.44
13 0.77
14 0.96
15 0.68
16 0.47
17 0.80
18 1.22
19 0.94
20 0.74
21 1.21
22 0.94
23 0.77
24 0.43
25 0.51
26 0.45
27 -0.04
28 0.40
29 0.22
30 -0.82
33 -0.80
34 -0.16
35 0.36
36 0.91
37 -0.14
38 0.39
39 0.99
40 0.90
41 0.10
42 -0.43
46 -0.40
47 0.84
48 0.99
49 0.33
50 0.88
51 0.94
52 1.25
53 0.78
54 1.00
55 0.97
56 0.75
57 0.97
58 1.24
59 0.96
60 0.17
61 0.97
62 0.95
63 0.09
64 0.23
65 -0.07
66 0.35
67 0.34
68 0.43
69 0.14
70 -0.24
71 0.78
72 0.99
73 0.76
74 0.10
75 0.46
76 0.78
77 0.99
78 0.84
79 0.95
80 0.69
81 0.42
82 0.09
83 -0.13
#Reported_Model_Average 0.515
#Overall_Average_Reported 0.515
Output from Verify3D
Verify3D Score over a window of $winsize_s residues
JPEG image for Verify3D Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
11 -0.11 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 -0.07 -0.07 0.64 0.59 0.64 -0.07 0.44 -0.11
12 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
13 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
14 0.09 0.60 0.60 0.60 0.60 0.60 0.60 0.62 0.60 0.60 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.62 0.62 0.62
15 0.76 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.76 0.44 0.76
16 1.10 1.10 -0.11 -0.11 -0.11 1.10 1.10 1.10 1.10 1.10 -0.11 1.10 1.10 1.10 1.10 1.10 1.10 1.10 -0.11 -0.11
17 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.16 0.71 0.71 0.16 0.71 0.71 0.71 0.71 0.71 0.16 0.71 0.71 0.16
18 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.44 0.29 0.29 0.29 0.29 0.29 0.29 0.29 -0.28 0.29 0.29
19 0.55 0.55 -0.02 -0.59 -0.02 -0.06 0.55 0.55 -0.06 0.55 -0.02 1.11 0.55 0.55 -0.02 0.55 0.55 0.55 -0.06 -0.02
20 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
21 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.66
22 -0.59 -0.59 -0.59 -0.59 -0.59 -2.36 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.02 -0.59 0.55
23 0.82 0.82 0.82 0.82 0.82 0.82 0.82 0.82 0.82 -0.34 0.82 0.61 0.82 0.82 0.82 0.82 0.82 0.82 0.61 -0.34
24 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
25 -0.41 -0.41 -0.41 -0.41 -0.41 0.24 0.24 -0.41 -0.41 -0.41 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 -0.41 0.71 -0.41 0.24
26 0.47 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 0.47 -0.10 -0.10 0.47 -0.10 0.47 -0.10 0.47 -0.10 0.47
27 0.23 0.23 1.00 0.23 0.23 0.23 0.23 0.23 1.00 1.00 0.23 1.00 1.00 0.23 1.00 1.00 1.00 0.23 1.00 1.00
28 0.51 0.51 0.51 0.51 0.41 0.41 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
29 0.77 0.29 -0.33 0.77 -0.33 -0.33 -0.33 0.77 0.77 0.77 0.29 0.77 0.77 0.77 -0.33 0.77 0.29 -0.33 0.77 0.29
30 0.08 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.08 0.08 0.55 0.08 0.55 0.08 0.55 0.08 0.55 0.55 0.55 0.55
33 0.81 0.81 0.81 0.81 0.93 0.81 0.81 0.81 0.93 0.81 0.93 0.93 0.81 0.93 0.81 0.81 0.93 0.81 0.93 0.81
34 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
35 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
36 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56 0.56 0.56 0.56
37 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.56
38 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
39 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
40 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
41 -0.68 -0.68 -0.68 -0.68 0.29 -0.33 -0.33 -0.33 0.29 -0.33 -0.68 0.77 0.29 -0.33 -0.33 -0.68 0.29 0.77 0.29 0.29
42 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
46 0.17 0.17 0.34 0.59 0.17 0.17 0.59 0.59 0.59 0.59 0.59 0.59 0.17 0.17 0.34 0.59 0.17 0.17 0.17 0.17
47 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
48 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
49 -0.43 0.62 0.62 -0.58 -0.43 0.62 0.62 0.62 0.62 0.62 -0.58 -0.43 0.62 -0.43 0.62 0.62 -0.43 0.62 -0.43 0.62
50 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
51 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
52 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
53 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
54 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
55 -0.20 -0.13 -0.13 0.39 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.13 -0.20 -0.20 -0.13
56 -0.43 -0.58 -0.43 -2.15 -0.43 -0.58 -0.58 -0.58 0.09 0.09 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.58 -0.43 -0.43
57 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
58 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
59 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
60 0.86 0.50 0.50 0.50 0.50 0.86 0.50 0.50 0.50 0.50 0.50 0.50 0.86 0.50 0.86 0.50 0.50 0.86 0.50 0.50
61 0.76 0.76 0.76 0.76 0.76 0.76 0.76 -0.02 -0.02 -0.02 0.76 -0.02 0.76 -0.02 0.76 -0.02 -0.02 0.76 0.76 0.76
62 -0.46 -0.46 -0.46 -0.46 -0.46 -1.37 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
63 -0.20 0.56 0.56 0.56 -0.20 -0.20 0.56 0.56 0.56 0.56 -0.20 -0.20 0.56 0.56 -0.20 0.56 0.56 0.56 -0.20 0.56
64 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
65 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41
66 0.24 0.71 0.71 0.24 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.24 0.71 0.24 0.71 0.24 0.71 0.71 0.24 0.24
67 -0.80 -0.74 -0.80 -0.80 -0.80 -0.80 -0.80 -0.80 -0.74 -0.74 -0.80 -0.80 -0.80 -0.80 -0.80 -0.80 -0.80 -0.74 -0.80 -0.80
68 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20
69 1.00 0.66 1.00 1.00 0.66 0.66 1.00 0.66 0.66 0.66 0.66 0.66 1.00 1.00 0.66 1.00 1.00 1.00 1.00 1.00
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
71 -0.32 0.62 -0.32 -0.32 0.62 0.62 -0.32 0.16 -0.32 0.62 -0.32 -0.32 0.16 -0.32 -0.32 -0.32 -0.32 0.16 -0.32 -0.32
72 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.60 0.62 0.62 0.60 0.62 0.60 0.60
73 -0.28 0.29 -0.28 -0.28 -0.28 -0.43 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.80 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28
74 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
75 0.62 -0.43 -0.43 -0.58 0.62 0.62 -0.43 0.62 -0.43 0.62 0.62 -0.43 -0.43 -0.43 0.62 -0.43 -0.43 -0.43 -0.43 -0.43
76 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
77 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
78 0.74 0.41 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.41 0.74 0.74 0.74 0.74 0.74 0.74 0.74
79 -0.02 -0.02 -0.02 0.76 0.44 -0.02 -0.02 0.44 -0.02 0.44 -0.02 -0.02 -0.02 0.76 -0.02 0.76 0.44 0.44 0.44 0.44
80 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
81 0.30 0.41 0.30 0.74 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.41 0.30 0.30 0.30 0.30 0.30 0.30 0.30
82 1.00 1.00 1.00 1.00 0.91 1.00 1.00 1.00 0.23 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.23
83 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 0.25 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 -0.03
#Reported_Model_Average 0.397 0.421 0.394 0.376 0.396 0.384 0.415 0.439 0.428 0.452 0.380 0.410 0.455 0.390 0.420 0.432 0.414 0.465 0.389 0.405
#Overall_Average_Reported 0.413
Output from ProsaII
ProsaII Score over a window of $winsize_s residues
JPEG image for ProsaII Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
11 -0.11 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 -0.07 -0.07 0.64 0.59 0.64 -0.07 0.44 -0.11
12 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
13 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
14 0.09 0.60 0.60 0.60 0.60 0.60 0.60 0.62 0.60 0.60 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.62 0.62 0.62
15 0.76 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.76 0.44 0.76
16 1.10 1.10 -0.11 -0.11 -0.11 1.10 1.10 1.10 1.10 1.10 -0.11 1.10 1.10 1.10 1.10 1.10 1.10 1.10 -0.11 -0.11
17 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.16 0.71 0.71 0.16 0.71 0.71 0.71 0.71 0.71 0.16 0.71 0.71 0.16
18 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.44 0.29 0.29 0.29 0.29 0.29 0.29 0.29 -0.28 0.29 0.29
19 0.55 0.55 -0.02 -0.59 -0.02 -0.06 0.55 0.55 -0.06 0.55 -0.02 1.11 0.55 0.55 -0.02 0.55 0.55 0.55 -0.06 -0.02
20 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
21 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.66
22 -0.59 -0.59 -0.59 -0.59 -0.59 -2.36 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.02 -0.59 0.55
23 0.82 0.82 0.82 0.82 0.82 0.82 0.82 0.82 0.82 -0.34 0.82 0.61 0.82 0.82 0.82 0.82 0.82 0.82 0.61 -0.34
24 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
25 -0.41 -0.41 -0.41 -0.41 -0.41 0.24 0.24 -0.41 -0.41 -0.41 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 -0.41 0.71 -0.41 0.24
26 0.47 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 0.47 -0.10 -0.10 0.47 -0.10 0.47 -0.10 0.47 -0.10 0.47
27 0.23 0.23 1.00 0.23 0.23 0.23 0.23 0.23 1.00 1.00 0.23 1.00 1.00 0.23 1.00 1.00 1.00 0.23 1.00 1.00
28 0.51 0.51 0.51 0.51 0.41 0.41 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
29 0.77 0.29 -0.33 0.77 -0.33 -0.33 -0.33 0.77 0.77 0.77 0.29 0.77 0.77 0.77 -0.33 0.77 0.29 -0.33 0.77 0.29
30 0.08 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.08 0.08 0.55 0.08 0.55 0.08 0.55 0.08 0.55 0.55 0.55 0.55
33 0.81 0.81 0.81 0.81 0.93 0.81 0.81 0.81 0.93 0.81 0.93 0.93 0.81 0.93 0.81 0.81 0.93 0.81 0.93 0.81
34 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
35 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
36 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56 0.56 0.56 0.56
37 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.56
38 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
39 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
40 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
41 -0.68 -0.68 -0.68 -0.68 0.29 -0.33 -0.33 -0.33 0.29 -0.33 -0.68 0.77 0.29 -0.33 -0.33 -0.68 0.29 0.77 0.29 0.29
42 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
46 0.17 0.17 0.34 0.59 0.17 0.17 0.59 0.59 0.59 0.59 0.59 0.59 0.17 0.17 0.34 0.59 0.17 0.17 0.17 0.17
47 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
48 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
49 -0.43 0.62 0.62 -0.58 -0.43 0.62 0.62 0.62 0.62 0.62 -0.58 -0.43 0.62 -0.43 0.62 0.62 -0.43 0.62 -0.43 0.62
50 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
51 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
52 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
53 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
54 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
55 -0.20 -0.13 -0.13 0.39 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.13 -0.20 -0.20 -0.13
56 -0.43 -0.58 -0.43 -2.15 -0.43 -0.58 -0.58 -0.58 0.09 0.09 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.58 -0.43 -0.43
57 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
58 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
59 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
60 0.86 0.50 0.50 0.50 0.50 0.86 0.50 0.50 0.50 0.50 0.50 0.50 0.86 0.50 0.86 0.50 0.50 0.86 0.50 0.50
61 0.76 0.76 0.76 0.76 0.76 0.76 0.76 -0.02 -0.02 -0.02 0.76 -0.02 0.76 -0.02 0.76 -0.02 -0.02 0.76 0.76 0.76
62 -0.46 -0.46 -0.46 -0.46 -0.46 -1.37 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
63 -0.20 0.56 0.56 0.56 -0.20 -0.20 0.56 0.56 0.56 0.56 -0.20 -0.20 0.56 0.56 -0.20 0.56 0.56 0.56 -0.20 0.56
64 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
65 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41
66 0.24 0.71 0.71 0.24 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.24 0.71 0.24 0.71 0.24 0.71 0.71 0.24 0.24
67 -0.80 -0.74 -0.80 -0.80 -0.80 -0.80 -0.80 -0.80 -0.74 -0.74 -0.80 -0.80 -0.80 -0.80 -0.80 -0.80 -0.80 -0.74 -0.80 -0.80
68 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20
69 1.00 0.66 1.00 1.00 0.66 0.66 1.00 0.66 0.66 0.66 0.66 0.66 1.00 1.00 0.66 1.00 1.00 1.00 1.00 1.00
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
71 -0.32 0.62 -0.32 -0.32 0.62 0.62 -0.32 0.16 -0.32 0.62 -0.32 -0.32 0.16 -0.32 -0.32 -0.32 -0.32 0.16 -0.32 -0.32
72 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.60 0.62 0.62 0.60 0.62 0.60 0.60
73 -0.28 0.29 -0.28 -0.28 -0.28 -0.43 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.80 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28
74 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
75 0.62 -0.43 -0.43 -0.58 0.62 0.62 -0.43 0.62 -0.43 0.62 0.62 -0.43 -0.43 -0.43 0.62 -0.43 -0.43 -0.43 -0.43 -0.43
76 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
77 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
78 0.74 0.41 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.41 0.74 0.74 0.74 0.74 0.74 0.74 0.74
79 -0.02 -0.02 -0.02 0.76 0.44 -0.02 -0.02 0.44 -0.02 0.44 -0.02 -0.02 -0.02 0.76 -0.02 0.76 0.44 0.44 0.44 0.44
80 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
81 0.30 0.41 0.30 0.74 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.41 0.30 0.30 0.30 0.30 0.30 0.30 0.30
82 1.00 1.00 1.00 1.00 0.91 1.00 1.00 1.00 0.23 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.23
83 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 0.25 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 -0.03
#Reported_Model_Average 0.397 0.421 0.394 0.376 0.396 0.384 0.415 0.439 0.428 0.452 0.380 0.410 0.455 0.390 0.420 0.432 0.414 0.465 0.389 0.405
#Overall_Average_Reported 0.413
Output from MolProbity
VdW violations from MAGE
JPEG image for MAGE VdW violation
Table of MAGE VdW violations for ordered residues across all models
#mage_clash
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
11.000 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 1
12.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
13.000 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0
14.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
15.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
16.000 0 0 1 1 0 0 0 2 0 2 0 0 1 0 0 0 0 0 2 1
17.000 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
18.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19.000 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 2 0 1 1
20.000 0 1 2 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0
21.000 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
24.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
29.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
30.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
33.000 0 0 0 0 0 0 0 2 4 0 0 0 2 2 0 0 0 0 0 4
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
39.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
40.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
41.000 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0
42.000 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
46.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
47.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
48.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
49.000 0 1 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0
50.000 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1
51.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
52.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
53.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
54.000 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0
55.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
56.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
57.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
58.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
60.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
61.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
66.000 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
68.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
69.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
70.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
71.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
73.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
74.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
75.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
76.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
77.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
78.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
79.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
80.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
81.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
82.000 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
83.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.029 0.074 0.118 0.088 0.000 0.000 0.059 0.118 0.059 0.059 0.044 0.000 0.103 0.044 0.000 0.015 0.088 0.015 0.074 0.118
#Overall_Average_Reported 0.055
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 17 LEU HG :A 21 LYS 2HE : -0.441: 0
#sum2 ::0.74 clashscore : 0.74 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153980 potential dots:9624.0 A^2:1 bumps:1 bumps B<40:560.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 45 ALA 1HB :A 49 GLU 1HB : -0.421: 0
: 1355:A 66 ARG 1HH1 :A 66 ARG 1HD : -0.407: 0
: 1355:A 20 LEU 3HD2 :A 54 CYS SG : -0.405: 0
#sum2 ::2.21 clashscore : 2.21 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153650 potential dots:9603.0 A^2:3 bumps:3 bumps B<40:524.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 17 LEU HA :A 20 LEU 2HD1 : -0.450: 0
: 1355:A 50 VAL 3HG1 :A 20 LEU CD2 : -0.403: 0
: 1355:A 42 MET O :A 16 ARG NH1 : -0.420: 0
: 1355:A 54 CYS SG :A 23 HIS 1HB : -0.411: 0
#sum2 ::2.95 clashscore : 2.95 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153838 potential dots:9615.0 A^2:4 bumps:4 bumps B<40:488.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 42 MET SD :A 50 VAL 2HG2 : -0.529: 0
: 1355:A 50 VAL 3HG2 :A 46 SER O : -0.408: 0
: 1355:A 3 HIS O :A 3 HIS ND1 : -0.498: 0
: 1355:A 16 ARG CZ :A 13 GLU HA : -0.456: 0
: 1355:A 43 PRO O :A 45 ALA N : -0.404: 0
#sum2 ::3.69 clashscore : 3.69 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153626 potential dots:9602.0 A^2:5 bumps:5 bumps B<40:546.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153889 potential dots:9618.0 A^2:0 bumps:0 bumps B<40:536.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153599 potential dots:9600.0 A^2:0 bumps:0 bumps B<40:543.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 17 LEU HG :A 21 LYS 2HE : -0.421: 0
: 1355:A 54 CYS SG :A 20 LEU 3HD2 : -0.413: 0
#sum2 ::1.48 clashscore : 1.48 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153800 potential dots:9612.0 A^2:2 bumps:2 bumps B<40:545.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 54 CYS SG :A 20 LEU 3HD2 : -0.465: 0
: 1355:A 33 ILE O :A 33 ILE 3HG2 : -0.452: 0
: 1355:A 16 ARG CZ :A 13 GLU HA : -0.416: 0
: 1355:A 16 ARG HA :A 19 ILE 2HD1 : -0.400: 0
#sum2 ::2.95 clashscore : 2.95 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:154047 potential dots:9628.0 A^2:4 bumps:4 bumps B<40:527.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 33 ILE O :A 33 ILE 3HG2 : -0.722: 0
: 1355:A 33 ILE O :A 33 ILE CG2 : -0.514: 0
#sum2 ::1.48 clashscore : 1.48 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153723 potential dots:9608.0 A^2:2 bumps:2 bumps B<40:506.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 44 GLY O :A 45 ALA 3HB : -0.465: 0
: 1355:A 82 MET SD :A 45 ALA 2HB : -0.426: 0
: 1355:A 16 ARG NH2 :A 10 HIS ND1 : -0.427: 0
: 1355:A 16 ARG 2HB :A 11 PRO 1HG : -0.423: 0
#sum2 ::2.95 clashscore : 2.95 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153830 potential dots:9614.0 A^2:4 bumps:4 bumps B<40:556.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 43 PRO 2HD :A 41 LEU C : -0.472: 0
: 1355:A 49 GLU CD :A 49 GLU N : -0.425: 0
#sum2 ::1.48 clashscore : 1.48 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153857 potential dots:9616.0 A^2:2 bumps:2 bumps B<40:557.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153682 potential dots:9605.0 A^2:0 bumps:0 bumps B<40:538.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 29 LEU 1HD2 :A 24 SER 2HB : -0.428: 0
: 1355:A 33 ILE O :A 33 ILE 3HG2 : -0.422: 0
: 1355:A 16 ARG HA :A 19 ILE 2HD1 : -0.405: 0
: 1355:A 10 HIS N :A 11 PRO CD : -0.400: 0
#sum2 ::2.95 clashscore : 2.95 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153775 potential dots:9611.0 A^2:4 bumps:4 bumps B<40:557 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 10 HIS N :A 11 PRO CD : -0.446: 0
: 1355:A 33 ILE O :A 33 ILE 3HG2 : -0.410: 0
: 1355:A 84 LYS O :A 85 ASP 1HB : -0.403: 0
#sum2 ::2.21 clashscore : 2.21 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153949 potential dots:9622.0 A^2:3 bumps:3 bumps B<40:550.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153774 potential dots:9611.0 A^2:0 bumps:0 bumps B<40:531.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 10 HIS H :A 46 SER HA : -0.416: 0
#sum2 ::0.74 clashscore : 0.74 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153919 potential dots:9620.0 A^2:1 bumps:1 bumps B<40:538.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 19 ILE 2HG2 :A 50 VAL 1HG1 : -0.492: 0
: 1355:A 19 ILE 1HG2 :A 47 GLY 1HA : -0.443: 0
: 1355:A 50 VAL 3HG1 :A 20 LEU 3HD2 : -0.442: 0
#sum2 ::2.21 clashscore : 2.21 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153750 potential dots:9609.0 A^2:3 bumps:3 bumps B<40:546.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 45 ALA 3HB :A 42 MET 2HB : -0.450: 0
#sum2 ::0.74 clashscore : 0.74 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153834 potential dots:9615.0 A^2:1 bumps:1 bumps B<40:565.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 10 HIS HA :A 44 GLY 1HA : -0.491: 0
: 1355:A 16 ARG CZ :A 13 GLU HA : -0.460: 0
: 1355:A 16 ARG HA :A 19 ILE 2HD1 : -0.413: 0
: 1355:A 43 PRO 2HD :A 41 LEU O : -0.421: 0
#sum2 ::2.95 clashscore : 2.95 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:153841 potential dots:9615.0 A^2:4 bumps:4 bumps B<40:513.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1355:A 33 ILE O :A 33 ILE 3HG2 : -0.716: 0
: 1355:A 33 ILE O :A 33 ILE CG2 : -0.480: 0
: 1355:A 19 ILE 2HG2 :A 50 VAL 1HG1 : -0.454: 0
: 1355:A 11 PRO 1HB :A 16 ARG 2HB : -0.407: 0
#sum2 ::2.95 clashscore : 2.95 clashscore B<40
#summary::1355 atoms:1355 atoms B<40:154026 potential dots:9627.0 A^2:4 bumps:4 bumps B<40:585.7 score
Output from PDB validation software
Summary from PDB validation
May. 10, 05:45:31 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
none
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.011 Angstroms
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.7 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
-7.8 CYS A 54 1 N - CA - CB 102.7 110.5
-7.8 CYS A 54 2 N - CA - CB 102.7 110.5
-8.0 CYS A 54 3 N - CA - CB 102.5 110.5
-7.7 CYS A 54 4 N - CA - CB 102.8 110.5
-8.0 CYS A 54 5 N - CA - CB 102.5 110.5
-7.7 CYS A 54 6 N - CA - CB 102.8 110.5
-8.0 CYS A 54 7 N - CA - CB 102.5 110.5
-7.8 CYS A 54 8 N - CA - CB 102.7 110.5
-7.8 CYS A 54 9 N - CA - CB 102.7 110.5
-7.9 CYS A 54 10 N - CA - CB 102.6 110.5
-7.8 CYS A 54 11 N - CA - CB 102.7 110.5
-7.6 CYS A 54 12 N - CA - CB 102.9 110.5
-7.7 CYS A 54 13 N - CA - CB 102.8 110.5
-7.7 CYS A 54 14 N - CA - CB 102.8 110.5
-7.8 CYS A 54 15 N - CA - CB 102.7 110.5
-7.9 CYS A 54 16 N - CA - CB 102.6 110.5
-7.9 CYS A 54 17 N - CA - CB 102.6 110.5
-7.8 CYS A 54 18 N - CA - CB 102.7 110.5
-7.7 CYS A 54 19 N - CA - CB 102.8 110.5
-7.9 CYS A 54 20 N - CA - CB 102.6 110.5
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A ASN 12 1HD2
1 A ASN 12 2HD2
1 A ASN 28 1HD2
1 A ASN 28 2HD2
1 A ASN 34 1HD2
1 A ASN 34 2HD2
1 A GLN 71 1HE2
1 A GLN 71 2HE2
1 A GLN 83 1HE2
1 A GLN 83 2HE2
2 A ASN 12 1HD2
2 A ASN 12 2HD2
2 A ASN 28 1HD2
2 A ASN 28 2HD2
2 A ASN 34 1HD2
2 A ASN 34 2HD2
2 A GLN 71 1HE2
2 A GLN 71 2HE2
2 A GLN 83 1HE2
2 A GLN 83 2HE2
3 A ASN 12 1HD2
3 A ASN 12 2HD2
3 A ASN 28 1HD2
3 A ASN 28 2HD2
3 A ASN 34 1HD2
3 A ASN 34 2HD2
3 A GLN 71 1HE2
3 A GLN 71 2HE2
3 A GLN 83 1HE2
3 A GLN 83 2HE2
4 A ASN 12 1HD2
4 A ASN 12 2HD2
4 A ASN 28 1HD2
4 A ASN 28 2HD2
4 A ASN 34 1HD2
4 A ASN 34 2HD2
4 A GLN 71 1HE2
4 A GLN 71 2HE2
4 A GLN 83 1HE2
4 A GLN 83 2HE2
5 A ASN 12 1HD2
5 A ASN 12 2HD2
5 A ASN 28 1HD2
5 A ASN 28 2HD2
5 A ASN 34 1HD2
5 A ASN 34 2HD2
5 A GLN 71 1HE2
5 A GLN 71 2HE2
5 A GLN 83 1HE2
5 A GLN 83 2HE2
6 A ASN 12 1HD2
6 A ASN 12 2HD2
6 A ASN 28 1HD2
6 A ASN 28 2HD2
6 A ASN 34 1HD2
6 A ASN 34 2HD2
6 A GLN 71 1HE2
6 A GLN 71 2HE2
6 A GLN 83 1HE2
6 A GLN 83 2HE2
7 A ASN 12 1HD2
7 A ASN 12 2HD2
7 A ASN 28 1HD2
7 A ASN 28 2HD2
7 A ASN 34 1HD2
7 A ASN 34 2HD2
7 A GLN 71 1HE2
7 A GLN 71 2HE2
7 A GLN 83 1HE2
7 A GLN 83 2HE2
8 A ASN 12 1HD2
8 A ASN 12 2HD2
8 A ASN 28 1HD2
8 A ASN 28 2HD2
8 A ASN 34 1HD2
8 A ASN 34 2HD2
8 A GLN 71 1HE2
8 A GLN 71 2HE2
8 A GLN 83 1HE2
8 A GLN 83 2HE2
9 A ASN 12 1HD2
9 A ASN 12 2HD2
9 A ASN 28 1HD2
9 A ASN 28 2HD2
9 A ASN 34 1HD2
9 A ASN 34 2HD2
9 A GLN 71 1HE2
9 A GLN 71 2HE2
9 A GLN 83 1HE2
9 A GLN 83 2HE2
10 A ASN 12 1HD2
10 A ASN 12 2HD2
10 A ASN 28 1HD2
10 A ASN 28 2HD2
10 A ASN 34 1HD2
10 A ASN 34 2HD2
10 A GLN 71 1HE2
10 A GLN 71 2HE2
10 A GLN 83 1HE2
10 A GLN 83 2HE2
11 A ASN 12 1HD2
11 A ASN 12 2HD2
11 A ASN 28 1HD2
11 A ASN 28 2HD2
11 A ASN 34 1HD2
11 A ASN 34 2HD2
11 A GLN 71 1HE2
11 A GLN 71 2HE2
11 A GLN 83 1HE2
11 A GLN 83 2HE2
12 A ASN 12 1HD2
12 A ASN 12 2HD2
12 A ASN 28 1HD2
12 A ASN 28 2HD2
12 A ASN 34 1HD2
12 A ASN 34 2HD2
12 A GLN 71 1HE2
12 A GLN 71 2HE2
12 A GLN 83 1HE2
12 A GLN 83 2HE2
13 A ASN 12 1HD2
13 A ASN 12 2HD2
13 A ASN 28 1HD2
13 A ASN 28 2HD2
13 A ASN 34 1HD2
13 A ASN 34 2HD2
13 A GLN 71 1HE2
13 A GLN 71 2HE2
13 A GLN 83 1HE2
13 A GLN 83 2HE2
14 A ASN 12 1HD2
14 A ASN 12 2HD2
14 A ASN 28 1HD2
14 A ASN 28 2HD2
14 A ASN 34 1HD2
14 A ASN 34 2HD2
14 A GLN 71 1HE2
14 A GLN 71 2HE2
14 A GLN 83 1HE2
14 A GLN 83 2HE2
15 A ASN 12 1HD2
15 A ASN 12 2HD2
15 A ASN 28 1HD2
15 A ASN 28 2HD2
15 A ASN 34 1HD2
15 A ASN 34 2HD2
15 A GLN 71 1HE2
15 A GLN 71 2HE2
15 A GLN 83 1HE2
15 A GLN 83 2HE2
16 A ASN 12 1HD2
16 A ASN 12 2HD2
16 A ASN 28 1HD2
16 A ASN 28 2HD2
16 A ASN 34 1HD2
16 A ASN 34 2HD2
16 A GLN 71 1HE2
16 A GLN 71 2HE2
16 A GLN 83 1HE2
16 A GLN 83 2HE2
17 A ASN 12 1HD2
17 A ASN 12 2HD2
17 A ASN 28 1HD2
17 A ASN 28 2HD2
17 A ASN 34 1HD2
17 A ASN 34 2HD2
17 A GLN 71 1HE2
17 A GLN 71 2HE2
17 A GLN 83 1HE2
17 A GLN 83 2HE2
18 A ASN 12 1HD2
18 A ASN 12 2HD2
18 A ASN 28 1HD2
18 A ASN 28 2HD2
18 A ASN 34 1HD2
18 A ASN 34 2HD2
18 A GLN 71 1HE2
18 A GLN 71 2HE2
18 A GLN 83 1HE2
18 A GLN 83 2HE2
19 A ASN 12 1HD2
19 A ASN 12 2HD2
19 A ASN 28 1HD2
19 A ASN 28 2HD2
19 A ASN 34 1HD2
19 A ASN 34 2HD2
19 A GLN 71 1HE2
19 A GLN 71 2HE2
19 A GLN 83 1HE2
19 A GLN 83 2HE2
20 A ASN 12 1HD2
20 A ASN 12 2HD2
20 A ASN 28 1HD2
20 A ASN 28 2HD2
20 A ASN 34 1HD2
20 A ASN 34 2HD2
20 A GLN 71 1HE2
20 A GLN 71 2HE2
20 A GLN 83 1HE2
20 A GLN 83 2HE2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 3) HD1
HIS( 1 A 4) HE2
HIS( 1 A 5) HD1
HIS( 1 A 6) HE2
HIS( 1 A 7) HD1
HIS( 1 A 8) HD1
HIS( 1 A 10) HD1
GLU( 1 A 13) HE2
GLU( 1 A 14) HE2
ASP( 1 A 18) HD2
HIS( 1 A 23) HD1
GLU( 1 A 40) HE2
GLU( 1 A 49) HE2
GLU( 1 A 56) HE2
GLU( 1 A 64) HE2
HIS( 1 A 68) HD1
GLU( 1 A 72) HE2
ASP( 1 A 73) HD2
GLU( 1 A 75) HE2
ASP( 1 A 85) HD2
HIS( 2 A 3) HE2
HIS( 2 A 4) HD1
HIS( 2 A 5) HE2
HIS( 2 A 6) HD1
HIS( 2 A 7) HE2
HIS( 2 A 8) HE2
HIS( 2 A 10) HD1
GLU( 2 A 13) HE2
GLU( 2 A 14) HE2
ASP( 2 A 18) HD2
HIS( 2 A 23) HD1
GLU( 2 A 40) HE2
GLU( 2 A 49) HE2
GLU( 2 A 56) HE2
GLU( 2 A 64) HE2
HIS( 2 A 68) HD1
GLU( 2 A 72) HE2
ASP( 2 A 73) HD2
GLU( 2 A 75) HE2
ASP( 2 A 85) HD2
HIS( 3 A 3) HD1
HIS( 3 A 4) HE2
HIS( 3 A 5) HD1
HIS( 3 A 6) HD1
HIS( 3 A 7) HE2
HIS( 3 A 8) HD1
HIS( 3 A 10) HD1
GLU( 3 A 13) HE2
GLU( 3 A 14) HE2
ASP( 3 A 18) HD2
HIS( 3 A 23) HD1
GLU( 3 A 40) HE2
GLU( 3 A 49) HE2
GLU( 3 A 56) HE2
GLU( 3 A 64) HE2
HIS( 3 A 68) HD1
GLU( 3 A 72) HE2
ASP( 3 A 73) HD2
GLU( 3 A 75) HE2
ASP( 3 A 85) HD2
HIS( 4 A 3) HE2
HIS( 4 A 4) HD1
HIS( 4 A 5) HE2
HIS( 4 A 6) HD1
HIS( 4 A 7) HE2
HIS( 4 A 8) HE2
HIS( 4 A 10) HD1
GLU( 4 A 13) HE2
GLU( 4 A 14) HE2
ASP( 4 A 18) HD2
HIS( 4 A 23) HD1
GLU( 4 A 40) HE2
GLU( 4 A 49) HE2
GLU( 4 A 56) HE2
GLU( 4 A 64) HE2
HIS( 4 A 68) HD1
GLU( 4 A 72) HE2
ASP( 4 A 73) HD2
GLU( 4 A 75) HE2
ASP( 4 A 85) HD2
HIS( 5 A 3) HD1
HIS( 5 A 4) HE2
HIS( 5 A 5) HE2
HIS( 5 A 6) HD1
HIS( 5 A 7) HD1
HIS( 5 A 8) HE2
HIS( 5 A 10) HD1
GLU( 5 A 13) HE2
GLU( 5 A 14) HE2
ASP( 5 A 18) HD2
HIS( 5 A 23) HD1
GLU( 5 A 40) HE2
GLU( 5 A 49) HE2
GLU( 5 A 56) HE2
GLU( 5 A 64) HE2
HIS( 5 A 68) HD1
GLU( 5 A 72) HE2
ASP( 5 A 73) HD2
GLU( 5 A 75) HE2
ASP( 5 A 85) HD2
HIS( 6 A 3) HD1
HIS( 6 A 4) HD1
HIS( 6 A 5) HE2
HIS( 6 A 6) HD1
HIS( 6 A 7) HE2
HIS( 6 A 8) HE2
HIS( 6 A 10) HD1
GLU( 6 A 13) HE2
GLU( 6 A 14) HE2
ASP( 6 A 18) HD2
HIS( 6 A 23) HD1
GLU( 6 A 40) HE2
GLU( 6 A 49) HE2
GLU( 6 A 56) HE2
GLU( 6 A 64) HE2
HIS( 6 A 68) HD1
GLU( 6 A 72) HE2
ASP( 6 A 73) HD2
GLU( 6 A 75) HE2
ASP( 6 A 85) HD2
HIS( 7 A 3) HD1
HIS( 7 A 4) HE2
HIS( 7 A 5) HE2
HIS( 7 A 6) HD1
HIS( 7 A 7) HD1
HIS( 7 A 8) HE2
HIS( 7 A 10) HD1
GLU( 7 A 13) HE2
GLU( 7 A 14) HE2
ASP( 7 A 18) HD2
HIS( 7 A 23) HD1
GLU( 7 A 40) HE2
GLU( 7 A 49) HE2
GLU( 7 A 56) HE2
GLU( 7 A 64) HE2
HIS( 7 A 68) HD1
GLU( 7 A 72) HE2
ASP( 7 A 73) HD2
GLU( 7 A 75) HE2
ASP( 7 A 85) HD2
HIS( 8 A 3) HE2
HIS( 8 A 4) HE2
HIS( 8 A 5) HD1
HIS( 8 A 6) HE2
HIS( 8 A 7) HD1
HIS( 8 A 8) HE2
HIS( 8 A 10) HD1
GLU( 8 A 13) HE2
GLU( 8 A 14) HE2
ASP( 8 A 18) HD2
HIS( 8 A 23) HD1
GLU( 8 A 40) HE2
GLU( 8 A 49) HE2
GLU( 8 A 56) HE2
GLU( 8 A 64) HE2
HIS( 8 A 68) HD1
GLU( 8 A 72) HE2
ASP( 8 A 73) HD2
GLU( 8 A 75) HE2
ASP( 8 A 85) HD2
HIS( 9 A 3) HD1
HIS( 9 A 4) HD1
HIS( 9 A 5) HE2
HIS( 9 A 6) HD1
HIS( 9 A 7) HE2
HIS( 9 A 8) HE2
HIS( 9 A 10) HD1
GLU( 9 A 13) HE2
GLU( 9 A 14) HE2
ASP( 9 A 18) HD2
HIS( 9 A 23) HD1
GLU( 9 A 40) HE2
GLU( 9 A 49) HE2
GLU( 9 A 56) HE2
GLU( 9 A 64) HE2
HIS( 9 A 68) HD1
GLU( 9 A 72) HE2
ASP( 9 A 73) HD2
GLU( 9 A 75) HE2
ASP( 9 A 85) HD2
HIS( 10 A 3) HE2
HIS( 10 A 4) HD1
HIS( 10 A 5) HD1
HIS( 10 A 6) HD1
HIS( 10 A 7) HD1
HIS( 10 A 8) HD1
HIS( 10 A 10) HD1
GLU( 10 A 13) HE2
GLU( 10 A 14) HE2
ASP( 10 A 18) HD2
HIS( 10 A 23) HD1
GLU( 10 A 40) HE2
GLU( 10 A 49) HE2
GLU( 10 A 56) HE2
GLU( 10 A 64) HE2
HIS( 10 A 68) HD1
GLU( 10 A 72) HE2
ASP( 10 A 73) HD2
GLU( 10 A 75) HE2
ASP( 10 A 85) HD2
HIS( 11 A 3) HE2
HIS( 11 A 4) HD1
HIS( 11 A 5) HD1
HIS( 11 A 6) HD1
HIS( 11 A 7) HE2
HIS( 11 A 8) HD1
HIS( 11 A 10) HD1
GLU( 11 A 13) HE2
GLU( 11 A 14) HE2
ASP( 11 A 18) HD2
HIS( 11 A 23) HD1
GLU( 11 A 40) HE2
GLU( 11 A 49) HE2
GLU( 11 A 56) HE2
GLU( 11 A 64) HE2
HIS( 11 A 68) HD1
GLU( 11 A 72) HE2
ASP( 11 A 73) HD2
GLU( 11 A 75) HE2
ASP( 11 A 85) HD2
HIS( 12 A 3) HE2
HIS( 12 A 4) HD1
HIS( 12 A 5) HD1
HIS( 12 A 6) HE2
HIS( 12 A 7) HD1
HIS( 12 A 8) HE2
HIS( 12 A 10) HD1
GLU( 12 A 13) HE2
GLU( 12 A 14) HE2
ASP( 12 A 18) HD2
HIS( 12 A 23) HD1
GLU( 12 A 40) HE2
GLU( 12 A 49) HE2
GLU( 12 A 56) HE2
GLU( 12 A 64) HE2
HIS( 12 A 68) HD1
GLU( 12 A 72) HE2
ASP( 12 A 73) HD2
GLU( 12 A 75) HE2
ASP( 12 A 85) HD2
HIS( 13 A 3) HE2
HIS( 13 A 4) HE2
HIS( 13 A 5) HD1
HIS( 13 A 6) HE2
HIS( 13 A 7) HD1
HIS( 13 A 8) HD1
HIS( 13 A 10) HD1
GLU( 13 A 13) HE2
GLU( 13 A 14) HE2
ASP( 13 A 18) HD2
HIS( 13 A 23) HD1
GLU( 13 A 40) HE2
GLU( 13 A 49) HE2
GLU( 13 A 56) HE2
GLU( 13 A 64) HE2
HIS( 13 A 68) HD1
GLU( 13 A 72) HE2
ASP( 13 A 73) HD2
GLU( 13 A 75) HE2
ASP( 13 A 85) HD2
HIS( 14 A 3) HD1
HIS( 14 A 4) HD1
HIS( 14 A 5) HE2
HIS( 14 A 6) HD1
HIS( 14 A 7) HD1
HIS( 14 A 8) HD1
HIS( 14 A 10) HD1
GLU( 14 A 13) HE2
GLU( 14 A 14) HE2
ASP( 14 A 18) HD2
HIS( 14 A 23) HD1
GLU( 14 A 40) HE2
GLU( 14 A 49) HE2
GLU( 14 A 56) HE2
GLU( 14 A 64) HE2
HIS( 14 A 68) HD1
GLU( 14 A 72) HE2
ASP( 14 A 73) HD2
GLU( 14 A 75) HE2
ASP( 14 A 85) HD2
HIS( 15 A 3) HD1
HIS( 15 A 4) HD1
HIS( 15 A 5) HE2
HIS( 15 A 6) HE2
HIS( 15 A 7) HD1
HIS( 15 A 8) HD1
HIS( 15 A 10) HD1
GLU( 15 A 13) HE2
GLU( 15 A 14) HE2
ASP( 15 A 18) HD2
HIS( 15 A 23) HD1
GLU( 15 A 40) HE2
GLU( 15 A 49) HE2
GLU( 15 A 56) HE2
GLU( 15 A 64) HE2
HIS( 15 A 68) HD1
GLU( 15 A 72) HE2
ASP( 15 A 73) HD2
GLU( 15 A 75) HE2
ASP( 15 A 85) HD2
HIS( 16 A 3) HD1
HIS( 16 A 4) HD1
HIS( 16 A 5) HE2
HIS( 16 A 6) HE2
HIS( 16 A 7) HE2
HIS( 16 A 8) HD1
HIS( 16 A 10) HD1
GLU( 16 A 13) HE2
GLU( 16 A 14) HE2
ASP( 16 A 18) HD2
HIS( 16 A 23) HD1
GLU( 16 A 40) HE2
GLU( 16 A 49) HE2
GLU( 16 A 56) HE2
GLU( 16 A 64) HE2
HIS( 16 A 68) HD1
GLU( 16 A 72) HE2
ASP( 16 A 73) HD2
GLU( 16 A 75) HE2
ASP( 16 A 85) HD2
HIS( 17 A 3) HD1
HIS( 17 A 4) HD1
HIS( 17 A 5) HD1
HIS( 17 A 6) HE2
HIS( 17 A 7) HD1
HIS( 17 A 8) HE2
HIS( 17 A 10) HD1
GLU( 17 A 13) HE2
GLU( 17 A 14) HE2
ASP( 17 A 18) HD2
HIS( 17 A 23) HD1
GLU( 17 A 40) HE2
GLU( 17 A 49) HE2
GLU( 17 A 56) HE2
GLU( 17 A 64) HE2
HIS( 17 A 68) HD1
GLU( 17 A 72) HE2
ASP( 17 A 73) HD2
GLU( 17 A 75) HE2
ASP( 17 A 85) HD2
HIS( 18 A 3) HD1
HIS( 18 A 4) HD1
HIS( 18 A 5) HE2
HIS( 18 A 6) HE2
HIS( 18 A 7) HE2
HIS( 18 A 8) HD1
HIS( 18 A 10) HD1
GLU( 18 A 13) HE2
GLU( 18 A 14) HE2
ASP( 18 A 18) HD2
HIS( 18 A 23) HD1
GLU( 18 A 40) HE2
GLU( 18 A 49) HE2
GLU( 18 A 56) HE2
GLU( 18 A 64) HE2
HIS( 18 A 68) HD1
GLU( 18 A 72) HE2
ASP( 18 A 73) HD2
GLU( 18 A 75) HE2
ASP( 18 A 85) HD2
HIS( 19 A 3) HE2
HIS( 19 A 4) HE2
HIS( 19 A 5) HD1
HIS( 19 A 6) HD1
HIS( 19 A 7) HD1
HIS( 19 A 8) HE2
HIS( 19 A 10) HD1
GLU( 19 A 13) HE2
GLU( 19 A 14) HE2
ASP( 19 A 18) HD2
HIS( 19 A 23) HD1
GLU( 19 A 40) HE2
GLU( 19 A 49) HE2
GLU( 19 A 56) HE2
GLU( 19 A 64) HE2
HIS( 19 A 68) HD1
GLU( 19 A 72) HE2
ASP( 19 A 73) HD2
GLU( 19 A 75) HE2
ASP( 19 A 85) HD2
HIS( 20 A 3) HD1
HIS( 20 A 4) HE2
HIS( 20 A 5) HE2
HIS( 20 A 6) HD1
HIS( 20 A 7) HE2
HIS( 20 A 8) HE2
HIS( 20 A 10) HD1
GLU( 20 A 13) HE2
GLU( 20 A 14) HE2
ASP( 20 A 18) HD2
HIS( 20 A 23) HD1
GLU( 20 A 40) HE2
GLU( 20 A 49) HE2
GLU( 20 A 56) HE2
GLU( 20 A 64) HE2
HIS( 20 A 68) HD1
GLU( 20 A 72) HE2
ASP( 20 A 73) HD2
GLU( 20 A 75) HE2
ASP( 20 A 85) HD2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
SER( 1 A 86) O2
SER( 2 A 86) O2
SER( 3 A 86) O2
SER( 4 A 86) O2
SER( 5 A 86) O2
SER( 6 A 86) O2
SER( 7 A 86) O2
SER( 8 A 86) O2
SER( 9 A 86) O2
SER( 10 A 86) O2
SER( 11 A 86) O2
SER( 12 A 86) O2
SER( 13 A 86) O2
SER( 14 A 86) O2
SER( 15 A 86) O2
SER( 16 A 86) O2
SER( 17 A 86) O2
SER( 18 A 86) O2
SER( 19 A 86) O2
SER( 20 A 86) O2
HR3102A_R3Cons_em_bcr3.pdb: Missing KEYWDS records
HR3102A_R3Cons_em_bcr3.pdb: Missing TITLE record