Detailed results of LKR112_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 2542
# INTRA-RESIDUE RESTRAINTS (I=J) : 485
# SEQUENTIAL RESTRAINTS (I-J)=1 : 722
# BACKBONE-BACKBONE : 169
# BACKBONE-SIDE CHAIN : 136
# SIDE CHAIN-SIDE CHAIN : 417
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 314
# BACKBONE-BACKBONE : 46
# BACKBONE-SIDE CHAIN : 51
# SIDE CHAIN-SIDE CHAIN : 217
# LONG RANGE RESTRAINTS (I-J)>=5 : 1021
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 2542
# 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
LYS 2 1 0.0 0.0 0.0 0.0 0.0
ASN 3 4 2.0 2.0 0.0 0.0 0.0
THR 4 2 5.0 4.0 1.0 0.0 0.0
GLY 5 0 4.5 4.5 0.0 0.0 0.0
ASP 6 1 6.5 5.0 1.5 0.0 0.0
GLU 7 5 21.0 9.0 0.0 12.0 0.0
VAL 8 4 39.0 11.5 1.0 26.5 0.0
VAL 9 2 33.0 9.0 1.0 23.0 0.0
ALA 10 1 30.0 7.0 2.0 21.0 0.0
ILE 11 12 33.0 7.0 2.5 23.5 0.0
ILE 12 9 37.0 8.5 1.5 27.0 0.0
SER 13 0 27.5 8.5 3.0 16.0 0.0
GLN 14 11 37.0 12.5 3.0 21.5 0.0
ASN 15 5 26.0 12.0 3.5 10.5 0.0
GLY 16 0 6.0 4.0 1.5 0.5 0.0
LYS 17 4 14.5 5.5 9.0 0.0 0.0
VAL 18 5 21.5 12.0 3.5 6.0 0.0
ILE 19 10 39.0 15.0 3.0 21.0 0.0
ARG 20 8 31.5 14.0 7.5 10.0 0.0
GLU 21 5 24.0 11.0 1.0 12.0 0.0
ILE 22 12 32.5 13.0 7.5 12.0 0.0
PRO 23 0 18.5 9.5 1.0 8.0 0.0
LEU 24 10 41.5 4.5 5.0 32.0 0.0
THR 25 3 25.5 7.0 2.0 16.5 0.0
GLY 26 0 6.5 4.5 0.0 2.0 0.0
HIS 27 3 17.5 3.5 8.0 6.0 0.0
LYS 28 14 10.0 8.0 0.0 2.0 0.0
GLY 29 0 10.0 9.0 0.0 1.0 0.0
ASN 30 6 20.5 8.5 3.0 9.0 0.0
GLU 31 3 23.0 9.0 5.0 9.0 0.0
GLN 32 7 23.5 9.0 2.5 12.0 0.0
PHE 33 7 40.0 8.0 6.0 26.0 0.0
THR 34 3 19.5 6.5 4.0 9.0 0.0
ILE 35 11 31.5 6.0 4.5 21.0 0.0
LYS 36 13 13.0 7.0 4.0 2.0 0.0
GLY 37 0 11.5 5.5 3.0 3.0 0.0
LYS 38 8 7.5 5.5 2.0 0.0 0.0
GLY 39 0 7.5 5.0 2.5 0.0 0.0
ALA 40 0 4.5 2.5 0.5 1.5 0.0
GLN 41 8 19.5 4.5 7.5 7.5 0.0
TYR 42 6 28.0 5.5 4.0 18.5 0.0
ASN 43 3 26.5 4.5 0.5 21.5 0.0
LEU 44 11 40.0 5.5 3.5 31.0 0.0
MET 45 9 35.0 6.0 1.5 27.5 0.0
GLU 46 3 27.0 7.5 2.5 17.0 0.0
VAL 47 5 44.0 8.0 3.0 33.0 0.0
ASP 48 0 26.0 6.5 9.0 10.5 0.0
GLY 49 0 12.0 5.5 2.0 4.5 0.0
GLU 50 0 18.0 6.0 0.5 11.5 0.0
ARG 51 10 29.5 8.0 6.5 15.0 0.0
ILE 52 6 41.0 8.5 2.5 30.0 0.0
ARG 53 5 24.5 7.0 4.0 13.5 0.0
ILE 54 7 29.0 3.5 4.0 21.5 0.0
LYS 55 3 20.5 4.5 4.0 12.0 0.0
GLU 56 4 23.0 8.0 1.5 13.5 0.0
ASP 57 0 21.5 6.5 3.5 11.5 0.0
ASN 58 1 18.0 3.0 3.5 11.5 0.0
SER 59 0 13.5 3.5 7.0 3.0 0.0
PRO 60 0 11.5 6.0 1.5 4.0 0.0
ASP 61 1 12.5 5.0 6.5 1.0 0.0
GLN 62 7 24.0 4.0 19.0 1.0 0.0
VAL 63 4 19.5 5.5 14.0 0.0 0.0
GLY 64 0 14.5 4.5 4.5 5.5 0.0
VAL 65 5 24.5 5.0 12.0 7.5 0.0
LYS 66 18 16.5 7.5 9.0 0.0 0.0
MET 67 5 19.0 6.0 9.0 4.0 0.0
GLY 68 0 7.0 4.0 2.5 0.5 0.0
TRP 69 7 25.0 5.0 0.0 20.0 0.0
LYS 70 6 23.5 7.0 4.0 12.5 0.0
SER 71 0 20.0 7.5 0.5 12.0 0.0
LYS 72 10 14.5 7.5 3.5 3.5 0.0
ALA 73 1 20.0 7.5 1.5 11.0 0.0
GLY 74 0 10.5 4.5 1.0 5.0 0.0
ASP 75 3 19.5 4.5 4.0 11.0 0.0
THR 76 2 21.0 8.0 1.5 11.5 0.0
ILE 77 7 26.5 9.0 0.5 17.0 0.0
VAL 78 4 14.5 8.0 2.0 4.5 0.0
CYS 79 1 15.5 6.0 2.5 7.0 0.0
LEU 80 12 15.0 10.0 5.0 0.0 0.0
PRO 81 0 21.0 12.5 2.0 6.5 0.0
HIS 82 3 26.5 8.0 6.5 12.0 0.0
LYS 83 10 18.5 5.0 3.0 10.5 0.0
VAL 84 5 26.5 6.5 5.0 15.0 0.0
PHE 85 5 23.5 7.0 4.0 12.5 0.0
VAL 86 5 28.0 5.5 0.5 22.0 0.0
GLU 87 3 21.0 7.0 4.0 10.0 0.0
ILE 88 11 50.0 10.0 1.0 39.0 0.0
LYS 89 11 27.5 11.0 0.0 16.5 0.0
SER 90 3 19.5 8.0 2.5 9.0 0.0
THR 91 2 17.0 4.5 0.0 12.5 0.0
GLN 92 5 7.0 4.5 2.0 0.5 0.0
LYS 93 12 7.5 7.5 0.0 0.0 0.0
ASP 94 1 7.5 7.5 0.0 0.0 0.0
SER 95 0 7.0 7.0 0.0 0.0 0.0
LYS 96 9 9.0 9.0 0.0 0.0 0.0
ASP 97 3 10.0 9.5 0.5 0.0 0.0
PRO 98 0 7.0 7.0 0.0 0.0 0.0
ASP 99 1 5.5 5.0 0.5 0.0 0.0
THR 100 2 4.0 4.0 0.0 0.0 0.0
ASP 101 1 4.0 4.0 0.0 0.0 0.0
LEU 102 4 7.0 6.5 0.5 0.0 0.0
ILE 103 10 5.5 5.5 0.0 0.0 0.0
VAL 104 2 4.5 3.5 1.0 0.0 0.0
PRO 105 0 4.0 4.0 0.0 0.0 0.0
ASN 106 3 5.0 4.5 0.5 0.0 0.0
LEU 107 8 6.5 6.5 0.0 0.0 0.0
GLU 108 3 4.0 4.0 0.0 0.0 0.0
HIS 109 0 0.0 0.0 0.0 0.0 0.0
HIS 110 0 0.0 0.0 0.0 0.0 0.0
HIS 111 0 0.0 0.0 0.0 0.0 0.0
HIS 112 0 0.0 0.0 0.0 0.0 0.0
HIS 113 0 0.0 0.0 0.0 0.0 0.0
HIS 114 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 485 2057.0 722.0 314.0 1021.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 2542.0
List of conformationally-resticting NOE constraints
assign ((resid 85 and name HB1 )) ( (resid 85 and name HD1 )) 3.61 1.81 0.54
assign ((resid 76 and name HG2* )) ( (resid 85 and name HZ )) 3.74 1.94 0.56
assign ((resid 78 and name HG2* )) ( (resid 85 and name HZ )) 4.83 3.03 0.72
assign ((resid 27 and name HE1 )) ( (resid 31 and name HN )) 3.60 1.80 0.54
assign ((resid 27 and name HE1 )) ( (resid 49 and name HN )) 4.83 3.03 0.72
assign ((resid 27 and name HE1 )) ( (resid 30 and name HA )) 3.72 1.92 0.56
assign ((resid 27 and name HE1 )) ( (resid 48 and name HA )) 4.66 2.86 0.70
assign ((resid 27 and name HE1 )) ( (resid 31 and name HG2 )) 4.82 3.02 0.72
assign ((resid 27 and name HE1 )) ( (resid 31 and name HG1 )) 4.82 3.02 0.72
assign ((resid 27 and name HE1 )) ( (resid 31 and name HB2 )) 4.08 2.28 0.61
assign ((resid 27 and name HE1 )) ( (resid 31 and name HB1 )) 4.24 2.44 0.64
assign ((resid 27 and name HE1 )) ( (resid 47 and name HB )) 3.61 1.81 0.54
assign ((resid 27 and name HE1 )) ( (resid 47 and name HG2* )) 4.26 2.46 0.64
assign ((resid 27 and name HE1 )) ( (resid 47 and name HG1* )) 3.16 1.36 0.47
assign ((resid 27 and name HA )) ( (resid 27 and name HD2 )) 3.92 2.12 0.59
assign ((resid 22 and name HG2* )) ( (resid 27 and name HD2 )) 4.16 2.36 0.62
assign ((resid 27 and name HD2 )) ( (resid 47 and name HG1* )) 4.63 2.83 0.69
assign ((resid 82 and name HN )) ( (resid 82 and name HD2 )) 4.31 2.51 0.65
assign ((resid 41 and name HE21 )) ( (resid 82 and name HD2 )) 4.40 2.60 0.66
assign ((resid 82 and name HA )) ( (resid 82 and name HD2 )) 3.42 1.62 0.51
assign ((resid 41 and name HG2 )) ( (resid 82 and name HD2 )) 5.16 3.36 0.77
assign ((resid 41 and name HG1 )) ( (resid 82 and name HD2 )) 5.16 3.36 0.77
assign ((resid 81 and name HB2 )) ( (resid 82 and name HD2 )) 3.95 2.15 0.59
assign ((resid 42 and name HN )) ( (resid 82 and name HE1 )) 3.47 1.67 0.52
assign ((resid 58 and name HN )) ( (resid 82 and name HE1 )) 3.36 1.56 0.50
assign ((resid 59 and name HA )) ( (resid 82 and name HE1 )) 5.29 3.49 0.79
assign ((resid 41 and name HA )) ( (resid 82 and name HE1 )) 4.62 2.82 0.69
assign ((resid 57 and name HB2 )) ( (resid 82 and name HE1 )) 3.85 2.05 0.58
assign ((resid 57 and name HB1 )) ( (resid 82 and name HE1 )) 4.27 2.47 0.64
assign ((resid 33 and name HB1 )) ( (resid 33 and name HE1 )) 4.68 2.88 0.70
assign ((resid 33 and name HB2 )) ( (resid 33 and name HE2 )) 4.85 3.05 0.73
assign ((resid 33 and name HB1 )) ( (resid 33 and name HD1 )) 3.21 1.41 0.48
assign ((resid 33 and name HB2 )) ( (resid 33 and name HD2 )) 3.18 1.38 0.48
assign ((resid 33 and name HE2 )) ( (resid 45 and name HG1 )) 3.87 2.07 0.58
assign ((resid 33 and name HE2 )) ( (resid 35 and name HG11 )) 3.97 2.17 0.60
assign ((resid 33 and name HE2 )) ( (resid 45 and name HE* )) 4.02 2.22 0.60
assign ((resid 20 and name HG2 )) ( (resid 33 and name HE1 )) 5.64 3.84 0.85
assign ((resid 22 and name HG12 )) ( (resid 33 and name HE1 )) 4.49 2.69 0.67
assign ((resid 33 and name HE2 )) ( (resid 35 and name HG12 )) 3.95 2.15 0.59
assign ((resid 12 and name HG12 )) ( (resid 33 and name HE2 )) 3.96 2.16 0.59
assign ((resid 33 and name HE2 )) ( (resid 35 and name HD1* )) 3.05 1.25 0.46
assign ((resid 33 and name HE1 )) ( (resid 47 and name HG2* )) 3.37 1.57 0.51
assign ((resid 22 and name HD1* )) ( (resid 33 and name HE1 )) 3.24 1.44 0.49
assign ((resid 33 and name HE1 )) ( (resid 52 and name HD1* )) 3.63 1.83 0.54
assign ((resid 33 and name HE1 )) ( (resid 45 and name HB2 )) 4.44 2.64 0.67
assign ((resid 33 and name HE2 )) ( (resid 45 and name HB2 )) 4.67 2.87 0.70
assign ((resid 78 and name HA )) ( (resid 85 and name HD2 )) 4.02 2.22 0.60
assign ((resid 32 and name HA )) ( (resid 33 and name HD1 )) 4.10 2.30 0.62
assign ((resid 33 and name HD2 )) ( (resid 34 and name HA )) 5.12 3.32 0.77
assign ((resid 31 and name HG2 )) ( (resid 33 and name HD1 )) 4.32 2.52 0.65
assign ((resid 31 and name HG1 )) ( (resid 33 and name HD1 )) 4.32 2.52 0.65
assign ((resid 33 and name HD2 )) ( (resid 45 and name HG2 )) 3.97 2.17 0.60
assign ((resid 33 and name HD2 )) ( (resid 35 and name HG11 )) 3.92 2.12 0.59
assign ((resid 33 and name HD2 )) ( (resid 35 and name HG12 )) 4.04 2.24 0.61
assign ((resid 33 and name HD1 )) ( (resid 47 and name HG2* )) 3.60 1.80 0.54
assign ((resid 22 and name HD1* )) ( (resid 33 and name HD1 )) 3.52 1.72 0.53
assign ((resid 33 and name HD1 )) ( (resid 45 and name HB2 )) 4.61 2.81 0.69
assign ((resid 33 and name HD2 )) ( (resid 45 and name HB2 )) 4.87 3.07 0.73
assign ((resid 81 and name HA )) ( (resid 82 and name HD2 )) 5.61 3.81 0.84
assign ((resid 48 and name HB1 )) ( (resid 69 and name HH2 )) 3.69 1.89 0.55
assign ((resid 48 and name HB2 )) ( (resid 69 and name HH2 )) 3.83 2.03 0.57
assign ((resid 52 and name HA )) ( (resid 69 and name HZ3 )) 4.14 2.34 0.62
assign ((resid 47 and name HA )) ( (resid 69 and name HZ3 )) 4.22 2.42 0.63
assign ((resid 48 and name HB1 )) ( (resid 69 and name HZ3 )) 4.15 2.35 0.62
assign ((resid 48 and name HB2 )) ( (resid 69 and name HZ3 )) 4.73 2.93 0.71
assign ((resid 51 and name HB2 )) ( (resid 69 and name HZ3 )) 4.44 2.64 0.67
assign ((resid 27 and name HD2 )) ( (resid 28 and name HN )) 4.78 2.98 0.72
assign ((resid 69 and name HN )) ( (resid 69 and name HD1 )) 3.56 1.76 0.53
assign ((resid 41 and name HB1 )) ( (resid 82 and name HE1 )) 4.44 2.64 0.67
assign ((resid 42 and name HD1 )) ( (resid 58 and name HD22 )) 4.39 2.59 0.66
assign ((resid 41 and name HA )) ( (resid 42 and name HD1 )) 4.10 2.30 0.62
assign ((resid 42 and name HB1 )) ( (resid 42 and name HD1 )) 3.20 1.40 0.48
assign ((resid 42 and name HB2 )) ( (resid 42 and name HD2 )) 3.31 1.51 0.50
assign ((resid 42 and name HD2 )) ( (resid 44 and name HB2 )) 3.77 1.97 0.57
assign ((resid 34 and name HG2* )) ( (resid 42 and name HD2 )) 3.17 1.37 0.48
assign ((resid 42 and name HE1 )) ( (resid 58 and name HD22 )) 4.37 2.57 0.66
assign ((resid 42 and name HE1 )) ( (resid 58 and name HB2 )) 4.16 2.36 0.62
assign ((resid 42 and name HE1 )) ( (resid 58 and name HB1 )) 4.16 2.36 0.62
assign ((resid 42 and name HE2 )) ( (resid 56 and name HG1 )) 4.39 2.59 0.66
assign ((resid 42 and name HE2 )) ( (resid 44 and name HB2 )) 3.45 1.65 0.52
assign ((resid 34 and name HG2* )) ( (resid 42 and name HE2 )) 4.55 2.75 0.68
assign ((resid 42 and name HE2 )) ( (resid 44 and name HD2* )) 3.74 1.94 0.56
assign ((resid 48 and name HB1 )) ( (resid 69 and name HZ2 )) 5.36 3.56 0.80
assign ((resid 76 and name HB )) ( (resid 85 and name HE1 )) 4.33 2.53 0.65
assign ((resid 51 and name HB2 )) ( (resid 69 and name HE3 )) 3.66 1.86 0.55
assign ((resid 51 and name HG2 )) ( (resid 69 and name HE3 )) 4.62 2.82 0.69
assign ((resid 51 and name HG1 )) ( (resid 69 and name HE3 )) 4.39 2.59 0.66
assign ((resid 53 and name HB1 )) ( (resid 69 and name HE3 )) 4.22 2.42 0.63
assign ((resid 33 and name HZ )) ( (resid 45 and name HG1 )) 4.24 2.44 0.64
assign ((resid 12 and name HG11 )) ( (resid 33 and name HZ )) 4.70 2.90 0.70
assign ((resid 12 and name HG12 )) ( (resid 33 and name HZ )) 4.29 2.49 0.64
assign ((resid 33 and name HZ )) ( (resid 45 and name HB1 )) 4.80 3.00 0.72
assign ((resid 12 and name HD1* )) ( (resid 33 and name HZ )) 3.17 1.37 0.48
assign ((resid 33 and name HZ )) ( (resid 52 and name HD1* )) 3.33 1.53 0.50
assign ((resid 76 and name HB )) ( (resid 85 and name HZ )) 4.32 2.52 0.65
assign ((resid 43 and name HD21 )) ( (resid 82 and name HE1 )) 4.49 2.69 0.67
assign ((resid 43 and name HD22 )) ( (resid 82 and name HE1 )) 4.49 2.69 0.67
assign ((resid 33 and name HD2 )) ( (resid 35 and name HD1* )) 3.45 1.65 0.52
assign ((resid 12 and name HB )) ( (resid 33 and name HE2 )) 4.55 2.75 0.68
assign ((resid 22 and name HG12 )) ( (resid 33 and name HD1 )) 5.05 3.25 0.76
assign ((resid 20 and name HG2 )) ( (resid 33 and name HD1 )) 5.56 3.76 0.83
assign ((resid 69 and name HA )) ( (resid 69 and name HE3 )) 4.25 2.45 0.64
assign ((resid 85 and name HE1 )) ( (resid 87 and name HB2 )) 4.16 2.36 0.62
assign ((resid 85 and name HE1 )) ( (resid 87 and name HB1 )) 4.16 2.36 0.62
assign ((resid 43 and name HA )) ( (resid 82 and name HE1 )) 3.63 1.83 0.54
assign ((resid 57 and name HA )) ( (resid 82 and name HE1 )) 4.24 2.44 0.64
assign ((resid 48 and name HN )) ( (resid 69 and name HH2 )) 4.44 2.64 0.67
assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 3.21 1.41 0.48
assign ((resid 3 and name HA )) ( (resid 4 and name HA )) 4.50 2.70 0.68
assign ((resid 4 and name HA )) ( (resid 4 and name HG2* )) 3.22 1.42 0.48
assign ((resid 91 and name HA )) ( (resid 91 and name HG2* )) 3.07 1.27 0.46
assign ((resid 8 and name HG1* )) ( (resid 72 and name HA )) 4.06 2.26 0.61
assign ((resid 7 and name HA )) ( (resid 25 and name HN )) 4.44 2.64 0.67
assign ((resid 7 and name HA )) ( (resid 25 and name HB )) 3.77 1.97 0.57
assign ((resid 76 and name HA )) ( (resid 87 and name HA )) 3.47 1.67 0.52
assign ((resid 7 and name HB1 )) ( (resid 8 and name HA )) 4.30 2.50 0.65
assign ((resid 8 and name HA )) ( (resid 73 and name HB* )) 4.99 3.19 0.75
assign ((resid 76 and name HA )) ( (resid 76 and name HG2* )) 3.21 1.41 0.48
assign ((resid 8 and name HA )) ( (resid 8 and name HG1* )) 3.10 1.30 0.47
assign ((resid 8 and name HA )) ( (resid 88 and name HG2* )) 4.21 2.41 0.63
assign ((resid 9 and name HA )) ( (resid 23 and name HA )) 3.27 1.47 0.49
assign ((resid 9 and name HA )) ( (resid 24 and name HG )) 4.21 2.41 0.63
assign ((resid 9 and name HA )) ( (resid 9 and name HG1* )) 3.33 1.53 0.50
assign ((resid 10 and name HA )) ( (resid 89 and name HN )) 4.25 2.45 0.64
assign ((resid 10 and name HA )) ( (resid 88 and name HG12 )) 4.17 2.37 0.63
assign ((resid 10 and name HA )) ( (resid 24 and name HD1* )) 4.03 2.23 0.60
assign ((resid 10 and name HA )) ( (resid 88 and name HG11 )) 4.46 2.66 0.67
assign ((resid 10 and name HA )) ( (resid 86 and name HG1* )) 4.67 2.87 0.70
assign ((resid 11 and name HA )) ( (resid 21 and name HA )) 3.50 1.70 0.53
assign ((resid 11 and name HA )) ( (resid 21 and name HB2 )) 4.61 2.81 0.69
assign ((resid 11 and name HA )) ( (resid 12 and name HG11 )) 4.46 2.66 0.67
assign ((resid 11 and name HA )) ( (resid 11 and name HG12 )) 3.98 2.18 0.60
assign ((resid 11 and name HA )) ( (resid 11 and name HG11 )) 3.96 2.16 0.59
assign ((resid 10 and name HB* )) ( (resid 11 and name HA )) 4.42 2.62 0.66
assign ((resid 11 and name HA )) ( (resid 11 and name HD1* )) 3.40 1.60 0.51
assign ((resid 13 and name HA )) ( (resid 19 and name HG12 )) 4.19 2.39 0.63
assign ((resid 13 and name HA )) ( (resid 19 and name HD1* )) 4.73 2.93 0.71
assign ((resid 14 and name HA )) ( (resid 84 and name HA )) 3.70 1.90 0.56
assign ((resid 14 and name HA )) ( (resid 15 and name HA )) 4.61 2.81 0.69
assign ((resid 14 and name HA )) ( (resid 14 and name HG1 )) 3.46 1.66 0.52
assign ((resid 14 and name HA )) ( (resid 14 and name HG2 )) 3.94 2.14 0.59
assign ((resid 14 and name HA )) ( (resid 84 and name HG2* )) 3.81 2.01 0.57
assign ((resid 15 and name HA )) ( (resid 15 and name HD21 )) 4.43 2.63 0.66
assign ((resid 14 and name HG1 )) ( (resid 15 and name HA )) 4.97 3.17 0.75
assign ((resid 15 and name HA )) ( (resid 83 and name HB1 )) 3.60 1.80 0.54
assign ((resid 15 and name HA )) ( (resid 83 and name HD2 )) 4.27 2.47 0.64
assign ((resid 15 and name HA )) ( (resid 83 and name HD1 )) 4.27 2.47 0.64
assign ((resid 13 and name HA )) ( (resid 18 and name HA )) 3.31 1.51 0.50
assign ((resid 18 and name HA )) ( (resid 19 and name HG12 )) 4.27 2.47 0.64
assign ((resid 18 and name HA )) ( (resid 18 and name HG2* )) 3.06 1.26 0.46
assign ((resid 18 and name HA )) ( (resid 18 and name HG1* )) 3.22 1.42 0.48
assign ((resid 77 and name HA )) ( (resid 78 and name HA )) 4.58 2.78 0.69
assign ((resid 19 and name HA )) ( (resid 19 and name HG2* )) 2.94 1.14 0.44
assign ((resid 19 and name HD1* )) ( (resid 20 and name HA )) 5.90 4.10 0.89
assign ((resid 20 and name HA )) ( (resid 22 and name HG11 )) 6.35 4.55 0.95
assign ((resid 21 and name HA )) ( (resid 21 and name HG2 )) 3.81 2.01 0.57
assign ((resid 21 and name HA )) ( (resid 21 and name HG1 )) 3.81 2.01 0.57
assign ((resid 20 and name HG1 )) ( (resid 21 and name HA )) 4.41 2.61 0.66
assign ((resid 11 and name HD1* )) ( (resid 21 and name HA )) 3.59 1.79 0.54
assign ((resid 22 and name HA )) ( (resid 23 and name HG2 )) 4.42 2.62 0.66
assign ((resid 22 and name HA )) ( (resid 23 and name HG1 )) 4.42 2.62 0.66
assign ((resid 22 and name HA )) ( (resid 22 and name HG12 )) 3.85 2.05 0.58
assign ((resid 22 and name HA )) ( (resid 22 and name HG11 )) 3.68 1.88 0.55
assign ((resid 9 and name HG1* )) ( (resid 22 and name HA )) 5.36 3.56 0.80
assign ((resid 22 and name HA )) ( (resid 22 and name HG2* )) 3.21 1.41 0.48
assign ((resid 22 and name HA )) ( (resid 23 and name HA )) 4.62 2.82 0.69
assign ((resid 23 and name HA )) ( (resid 24 and name HG )) 4.37 2.57 0.66
assign ((resid 9 and name HG1* )) ( (resid 23 and name HA )) 3.20 1.40 0.48
assign ((resid 96 and name HA )) ( (resid 97 and name HA )) 4.63 2.83 0.69
assign ((resid 24 and name HA )) ( (resid 27 and name HB1 )) 4.40 2.60 0.66
assign ((resid 24 and name HA )) ( (resid 24 and name HD1* )) 4.06 2.26 0.61
assign ((resid 59 and name HA )) ( (resid 60 and name HD1 )) 3.34 1.54 0.50
assign ((resid 59 and name HA )) ( (resid 81 and name HG2 )) 5.31 3.51 0.80
assign ((resid 28 and name HA )) ( (resid 28 and name HG1 )) 3.99 2.19 0.60
assign ((resid 30 and name HA )) ( (resid 30 and name HD22 )) 4.30 2.50 0.65
assign ((resid 30 and name HA )) ( (resid 30 and name HD21 )) 4.24 2.44 0.64
assign ((resid 30 and name HA )) ( (resid 48 and name HA )) 3.55 1.75 0.53
assign ((resid 27 and name HE1 )) ( (resid 31 and name HA )) 4.36 2.56 0.65
assign ((resid 32 and name HA )) ( (resid 46 and name HA )) 3.71 1.91 0.56
assign ((resid 32 and name HA )) ( (resid 32 and name HG2 )) 3.99 2.19 0.60
assign ((resid 32 and name HA )) ( (resid 32 and name HG1 )) 3.62 1.82 0.54
assign ((resid 32 and name HA )) ( (resid 47 and name HG2* )) 3.93 2.13 0.59
assign ((resid 33 and name HA )) ( (resid 33 and name HD1 )) 4.52 2.72 0.68
assign ((resid 33 and name HA )) ( (resid 33 and name HD2 )) 4.89 3.09 0.73
assign ((resid 33 and name HA )) ( (resid 34 and name HB )) 4.93 3.13 0.74
assign ((resid 33 and name HA )) ( (resid 44 and name HD1* )) 4.19 2.39 0.63
assign ((resid 34 and name HA )) ( (resid 44 and name HA )) 3.55 1.75 0.53
assign ((resid 35 and name HA )) ( (resid 36 and name HB2 )) 4.73 2.93 0.71
assign ((resid 35 and name HA )) ( (resid 35 and name HG11 )) 3.90 2.10 0.59
assign ((resid 19 and name HD1* )) ( (resid 35 and name HA )) 4.01 2.21 0.60
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assign ((resid 85 and name HE1 )) ( (resid 87 and name HG* )) 4.47 2.67 0.67
assign ((resid 85 and name HZ )) ( (resid 87 and name HB* )) 4.78 2.98 0.72
assign ((resid 86 and name HG1* )) ( (resid 87 and name HG* )) 5.70 3.90 0.86
assign ((resid 87 and name HN )) ( (resid 87 and name HG* )) 3.83 2.03 0.57
assign ((resid 87 and name HB* )) ( (resid 88 and name HN )) 3.57 1.77 0.54
assign ((resid 87 and name HG* )) ( (resid 88 and name HN )) 4.49 2.69 0.67
assign ((resid 89 and name HN )) ( (resid 89 and name HB* )) 3.30 1.50 0.50
assign ((resid 89 and name HN )) ( (resid 89 and name HD* )) 4.98 3.18 0.75
assign ((resid 89 and name HA )) ( (resid 90 and name HB* )) 4.25 2.45 0.64
assign ((resid 89 and name HB* )) ( (resid 89 and name HE* )) 3.43 1.63 0.51
assign ((resid 89 and name HB* )) ( (resid 90 and name HN )) 3.12 1.32 0.47
assign ((resid 89 and name HG2 )) ( (resid 89 and name HE* )) 3.60 1.80 0.54
assign ((resid 89 and name HG1 )) ( (resid 89 and name HE* )) 3.70 1.90 0.56
assign ((resid 90 and name HN )) ( (resid 90 and name HB* )) 2.76 0.96 0.41
assign ((resid 90 and name HB* )) ( (resid 91 and name HN )) 3.79 1.99 0.57
assign ((resid 90 and name HB* )) ( (resid 92 and name HN )) 3.80 2.00 0.57
assign ((resid 91 and name HN )) ( (resid 92 and name HG* )) 4.66 2.86 0.70
assign ((resid 92 and name HN )) ( (resid 92 and name HB* )) 2.92 1.12 0.44
assign ((resid 92 and name HN )) ( (resid 92 and name HG* )) 3.42 1.62 0.51
assign ((resid 92 and name HA )) ( (resid 92 and name HE* )) 5.05 3.25 0.76
assign ((resid 92 and name HB* )) ( (resid 92 and name HE* )) 4.14 2.34 0.62
assign ((resid 92 and name HB* )) ( (resid 93 and name HN )) 3.35 1.55 0.50
assign ((resid 92 and name HG* )) ( (resid 92 and name HE* )) 3.09 1.29 0.46
assign ((resid 92 and name HG* )) ( (resid 93 and name HN )) 4.54 2.74 0.68
assign ((resid 92 and name HE* )) ( (resid 93 and name HN )) 5.66 3.86 0.85
assign ((resid 93 and name HN )) ( (resid 93 and name HB* )) 2.94 1.14 0.44
assign ((resid 93 and name HN )) ( (resid 93 and name HG* )) 3.52 1.72 0.53
assign ((resid 93 and name HN )) ( (resid 93 and name HD* )) 4.82 3.02 0.72
assign ((resid 93 and name HA )) ( (resid 93 and name HD* )) 4.74 2.94 0.71
assign ((resid 93 and name HB* )) ( (resid 94 and name HN )) 3.50 1.70 0.53
assign ((resid 93 and name HG* )) ( (resid 94 and name HN )) 4.34 2.54 0.65
assign ((resid 93 and name HD* )) ( (resid 94 and name HN )) 4.60 2.80 0.69
assign ((resid 94 and name HN )) ( (resid 94 and name HB* )) 3.12 1.32 0.47
assign ((resid 94 and name HB* )) ( (resid 95 and name HN )) 3.75 1.95 0.56
assign ((resid 95 and name HN )) ( (resid 96 and name HG* )) 4.71 2.91 0.71
assign ((resid 95 and name HA )) ( (resid 96 and name HG* )) 5.21 3.41 0.78
assign ((resid 96 and name HN )) ( (resid 96 and name HB* )) 3.16 1.36 0.47
assign ((resid 96 and name HN )) ( (resid 96 and name HG* )) 3.73 1.93 0.56
assign ((resid 96 and name HN )) ( (resid 96 and name HD* )) 4.94 3.14 0.74
assign ((resid 96 and name HA )) ( (resid 96 and name HD* )) 5.43 3.63 0.81
assign ((resid 96 and name HB* )) ( (resid 96 and name HE* )) 4.36 2.56 0.65
assign ((resid 96 and name HG* )) ( (resid 97 and name HN )) 4.86 3.06 0.73
assign ((resid 96 and name HD* )) ( (resid 97 and name HN )) 5.33 3.53 0.80
assign ((resid 97 and name HN )) ( (resid 97 and name HB* )) 2.91 1.11 0.44
assign ((resid 97 and name HN )) ( (resid 98 and name HD* )) 4.45 2.65 0.67
assign ((resid 97 and name HA )) ( (resid 98 and name HG* )) 4.72 2.92 0.71
assign ((resid 97 and name HB* )) ( (resid 98 and name HD* )) 3.45 1.65 0.52
assign ((resid 97 and name HB* )) ( (resid 99 and name HN )) 3.50 1.70 0.53
assign ((resid 98 and name HB* )) ( (resid 99 and name HN )) 3.67 1.87 0.55
assign ((resid 98 and name HG* )) ( (resid 99 and name HN )) 4.04 2.24 0.61
assign ((resid 98 and name HD* )) ( (resid 99 and name HN )) 3.76 1.96 0.56
assign ((resid 99 and name HN )) ( (resid 99 and name HB* )) 3.20 1.40 0.48
assign ((resid 99 and name HB* )) ( (resid 100 and name HN )) 3.98 2.18 0.60
assign ((resid 101 and name HN )) ( (resid 101 and name HB* )) 3.07 1.27 0.46
assign ((resid 101 and name HN )) ( (resid 102 and name HB* )) 4.86 3.06 0.73
assign ((resid 101 and name HB* )) ( (resid 102 and name HN )) 3.73 1.93 0.56
assign ((resid 103 and name HN )) ( (resid 103 and name HG1* )) 3.32 1.52 0.50
assign ((resid 103 and name HG2* )) ( (resid 103 and name HG1* )) 2.98 1.18 0.45
assign ((resid 104 and name HG* )) ( (resid 105 and name HA )) 4.80 3.00 0.72
assign ((resid 104 and name HG* )) ( (resid 105 and name HD2 )) 3.74 1.94 0.56
assign ((resid 104 and name HG* )) ( (resid 105 and name HD1 )) 5.33 3.53 0.80
assign ((resid 104 and name HG* )) ( (resid 106 and name HN )) 5.73 3.93 0.86
assign ((resid 105 and name HB* )) ( (resid 106 and name HN )) 3.90 2.10 0.59
assign ((resid 106 and name HA )) ( (resid 106 and name HD2* )) 4.28 2.48 0.64
assign ((resid 106 and name HB* )) ( (resid 107 and name HN )) 4.21 2.41 0.63
assign ((resid 107 and name HN )) ( (resid 107 and name HB* )) 3.10 1.30 0.47
assign ((resid 107 and name HN )) ( (resid 107 and name HD* )) 4.24 2.44 0.64
assign ((resid 107 and name HA )) ( (resid 107 and name HD* )) 3.54 1.74 0.53
assign ((resid 107 and name HB* )) ( (resid 108 and name HN )) 4.05 2.25 0.61
assign ((resid 107 and name HD* )) ( (resid 108 and name HN )) 4.00 2.20 0.60
assign ((resid 108 and name HN )) ( (resid 108 and name HG* )) 4.06 2.26 0.61
list of removed NOE constraints
153-> ILE 19 HA - ILE 19 HG11 1.80 4.73 # NoRestrctn I [2.06 4.60] -- intra
172-> LEU 24 HA - LEU 24 HG 1.80 4.91 # NoRestrctn I [2.06 4.26] -- intra
181-> GLU 31 HA - GLU 31 HG1 1.80 4.68 # NoRestrctn I [2.06 4.60] -- intra
194-> LYS 36 HA - LYS 36 HG2 1.80 4.86 # NoRestrctn I [2.06 4.60] -- intra
195-> LYS 36 HA - LYS 36 HG1 1.80 4.86 # NoRestrctn I [2.06 4.60] -- intra
197-> HIS 82 HN - LYS 83 HA 1.80 4.97 # NoRestrctn S [2.00 3.99] -- sequential
199-> GLN 41 HA - GLN 41 HG2 1.80 4.73 # NoRestrctn I [2.06 4.60] -- intra
200-> GLN 41 HA - GLN 41 HG1 1.80 4.73 # NoRestrctn I [2.06 4.60] -- intra
205-> TYR 42 HN - ASN 43 HA 1.80 5.65 # NoRestrctn S [2.00 3.99] -- sequential
226-> ILE 52 HA - ILE 52 HG2* 1.80 4.55 # NoRestrctn I [2.63 3.78] -- intra
227-> ILE 52 HA - ILE 52 HG12 1.80 4.80 # NoRestrctn I [2.06 4.60] -- intra
232-> ILE 54 HA - ILE 54 HG12 1.80 4.70 # NoRestrctn I [2.06 4.60] -- intra
233-> ILE 54 HA - ILE 54 HG2* 1.80 3.82 # NoRestrctn I [2.63 3.78] -- intra
234-> ILE 54 HA - ILE 54 HG11 1.80 4.70 # NoRestrctn I [2.06 4.60] -- intra
237-> LYS 55 HA - LYS 55 HG2 1.80 4.65 # NoRestrctn I [2.06 4.60] -- intra
238-> LYS 55 HA - LYS 55 HG1 1.80 4.65 # NoRestrctn I [2.06 4.60] -- intra
239-> GLU 56 HA - GLU 56 HG2 1.80 4.77 # NoRestrctn I [2.06 4.60] -- intra
246-> GLN 62 HA - GLN 62 HG2 1.80 4.78 # NoRestrctn I [2.06 4.60] -- intra
263-> LYS 70 HA - LYS 70 HG2 1.80 4.85 # NoRestrctn I [2.06 4.60] -- intra
282-> LEU 80 HA - LEU 80 HG 1.80 4.40 # NoRestrctn I [2.06 4.26] -- intra
297-> ILE 103 HA - ILE 103 HG12 1.80 4.80 # NoRestrctn I [2.06 4.60] -- intra
298-> ILE 103 HA - ILE 103 HG11 1.80 4.80 # NoRestrctn I [2.06 4.60] -- intra
346-> ILE 77 HB - ILE 77 HD1* 1.80 4.22 # NoRestrctn I [2.63 3.78] -- intra
351-> GLU 87 HA - GLU 87 HG2 1.80 4.69 # NoRestrctn I [2.06 4.60] -- intra
353-> ILE 88 HB - ILE 88 HD1* 1.80 4.28 # NoRestrctn I [2.63 3.78] -- intra
354-> ILE 103 HB - ILE 103 HD1* 1.80 4.09 # NoRestrctn I [2.63 3.78] -- intra
355-> GLU 87 HN - GLU 87 HB1 1.80 4.63 # NoRestrctn I [2.00 4.30] -- intra
372-> LYS 38 HN - LYS 38 HB1 1.80 4.50 # NoRestrctn I [2.00 4.30] -- intra
393-> PHE 85 HN - PHE 85 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
409-> GLU 21 HN - GLU 21 HB1 1.80 4.61 # NoRestrctn I [2.00 4.30] -- intra
424-> LEU 44 HA - LEU 44 HG 1.80 4.86 # NoRestrctn I [2.06 4.26] -- intra
488-> ILE 12 HA - ILE 12 HG11 1.80 4.74 # NoRestrctn I [2.06 4.60] -- intra
532-> ILE 12 HA - ILE 12 HG2* 1.80 3.91 # NoRestrctn I [2.63 3.78] -- intra
647-> ILE 88 HA - ILE 88 HG2* 1.80 3.94 # NoRestrctn I [2.63 3.78] -- intra
659-> LYS 17 HA - LYS 17 HG2 1.80 4.72 # NoRestrctn I [2.06 4.60] -- intra
665-> GLU 7 HB1 - GLU 7 HG2 1.80 3.44 # NoRestrctn I [1.99 3.26] -- intra
670-> LYS 17 HA - LYS 17 HG1 1.80 4.63 # NoRestrctn I [2.06 4.60] -- intra
672-> GLU 31 HA - GLU 31 HG2 1.80 4.68 # NoRestrctn I [2.06 4.60] -- intra
675-> GLU 50 HA - GLU 50 HG2 1.80 4.66 # NoRestrctn I [2.06 4.60] -- intra
691-> GLU 56 HA - GLU 56 HG1 1.80 4.77 # NoRestrctn I [2.06 4.60] -- intra
694-> GLU 87 HA - GLU 87 HG1 1.80 4.69 # NoRestrctn I [2.06 4.60] -- intra
696-> ILE 11 HB - ILE 11 HD1* 1.80 3.81 # NoRestrctn I [2.63 3.78] -- intra
705-> ILE 12 HB - ILE 12 HD1* 1.80 3.84 # NoRestrctn I [2.63 3.78] -- intra
723-> ILE 52 HB - ILE 52 HD1* 1.80 3.97 # NoRestrctn I [2.63 3.78] -- intra
738-> ILE 35 HB - ILE 35 HD1* 1.80 3.91 # NoRestrctn I [2.63 3.78] -- intra
751-> ILE 54 HB - ILE 54 HD1* 1.80 4.05 # NoRestrctn I [2.63 3.78] -- intra
815-> SER 59 HA - PRO 60 HD2 1.80 4.11 # NoRestrctn S [2.00 3.95] -- sequential
946-> VAL 104 HA - PRO 105 HD1 1.80 4.63 # NoRestrctn S [2.00 3.95] -- sequential
1128-> ILE 54 HN - ILE 54 HG2* 1.80 5.16 # NoRestrctn I [2.04 4.91] -- intra
1133-> ASP 57 HN - ASN 58 HA 1.80 5.90 # NoRestrctn S [2.00 3.99] -- sequential
1219-> GLN 41 HN - GLN 41 HB1 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
1339-> ILE 103 HN - ILE 103 HG2* 1.80 4.93 # NoRestrctn I [2.04 4.91] -- intra
1364-> ILE 77 HN - ILE 77 HG2* 1.80 5.06 # NoRestrctn I [2.04 4.91] -- intra
1403-> MET 45 HN - MET 45 HB1 1.80 4.42 # NoRestrctn I [2.00 4.30] -- intra
1461-> LYS 55 HN - LYS 55 HB1 1.80 4.47 # NoRestrctn I [2.00 4.30] -- intra
1472-> LEU 24 HN - LEU 24 HB1 1.80 4.49 # NoRestrctn I [2.00 4.30] -- intra
1485-> ALA 40 HN - ALA 40 HB* 1.80 4.52 # NoRestrctn I [2.66 3.68] -- intra
1507-> ARG 20 HN - ARG 20 HB2 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
1516-> ILE 52 HN - ILE 52 HB 1.80 4.60 # NoRestrctn I [2.00 4.30] -- intra
1522-> LYS 70 HN - LYS 70 HB2 1.80 4.53 # NoRestrctn I [2.00 4.30] -- intra
1530-> LYS 28 HN - LYS 28 HB1 1.80 4.32 # NoRestrctn I [2.00 4.30] -- intra
1545-> LYS 38 HN - LYS 38 HB2 1.80 4.50 # NoRestrctn I [2.00 4.30] -- intra
1550-> LYS 28 HN - LYS 28 HB2 1.80 4.32 # NoRestrctn I [2.00 4.30] -- intra
1565-> ARG 20 HN - ARG 20 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
1571-> LYS 96 HN - LYS 96 HB1 1.80 4.50 # NoRestrctn I [2.00 4.30] -- intra
1574-> LYS 55 HN - LYS 55 HB2 1.80 4.47 # NoRestrctn I [2.00 4.30] -- intra
1593-> VAL 9 HN - VAL 9 HB 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
1594-> LYS 96 HN - LYS 96 HB2 1.80 4.50 # NoRestrctn I [2.00 4.30] -- intra
1615-> GLU 21 HN - GLU 21 HB2 1.80 4.61 # NoRestrctn I [2.00 4.30] -- intra
1617-> LYS 17 HN - LYS 17 HB2 1.80 4.65 # NoRestrctn I [2.00 4.30] -- intra
1621-> VAL 8 HN - VAL 8 HB 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
1630-> GLU 87 HN - GLU 87 HB2 1.80 4.63 # NoRestrctn I [2.00 4.30] -- intra
1639-> GLN 62 HG2 - GLN 62 HE21 1.80 4.31 # NoRestrctn I [2.00 3.99] -- intra
1640-> GLN 62 HG2 - GLN 62 HE22 1.80 4.31 # NoRestrctn I [3.46 4.15] -- intra
1645-> GLN 92 HN - GLN 92 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
1647-> ILE 19 HN - ILE 19 HB 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
1654-> GLU 56 HN - GLU 56 HB2 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
1660-> MET 67 HN - MET 67 HB1 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
1662-> GLU 7 HN - GLU 7 HB1 1.80 4.40 # NoRestrctn I [2.00 4.30] -- intra
1685-> GLN 92 HN - GLN 92 HB2 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
1687-> GLU 56 HN - GLU 56 HB1 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
1703-> GLU 31 HN - GLU 31 HB2 1.80 4.40 # NoRestrctn I [2.00 4.30] -- intra
1704-> GLU 31 HN - GLU 31 HB1 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
1737-> ASP 48 HN - ASP 48 HB2 1.80 4.62 # NoRestrctn I [2.00 4.30] -- intra
1756-> ASP 48 HN - ASP 48 HB1 1.80 4.39 # NoRestrctn I [2.00 4.30] -- intra
1763-> GLN 32 HG2 - GLN 32 HE22 1.80 4.31 # NoRestrctn I [3.46 4.15] -- intra
1764-> GLN 32 HG2 - GLN 32 HE21 1.80 4.31 # NoRestrctn I [2.00 3.99] -- intra
1768-> ASP 101 HN - ASP 101 HB1 1.80 4.47 # NoRestrctn I [2.00 4.30] -- intra
1770-> ASP 94 HN - ASP 94 HB1 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
1781-> ASP 61 HN - ASP 61 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
1782-> ASP 101 HN - ASP 101 HB2 1.80 4.47 # NoRestrctn I [2.00 4.30] -- intra
1788-> ASP 94 HN - ASP 94 HB2 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
1792-> ASN 15 HN - ASN 15 HB1 1.80 4.77 # NoRestrctn I [2.00 4.30] -- intra
1795-> ASN 15 HB1 - ASN 15 HD21 1.80 3.90 # NoRestrctn I [2.10 3.57] -- intra
1804-> ASP 61 HN - ASP 61 HB2 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
1806-> SER 59 HN - SER 59 HB1 1.80 4.62 # NoRestrctn I [2.00 4.30] -- intra
1813-> TRP 69 HN - TRP 69 HB1 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
1817-> TRP 69 HN - TRP 69 HB2 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
1820-> ASN 15 HB2 - ASN 15 HD21 1.80 3.77 # NoRestrctn I [2.10 3.57] -- intra
1823-> ASN 15 HN - ASN 15 HB2 1.80 4.69 # NoRestrctn I [2.00 4.30] -- intra
1825-> HIS 82 HN - HIS 82 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
1832-> SER 13 HN - SER 13 HB1 1.80 4.73 # NoRestrctn I [2.00 4.30] -- intra
1843-> SER 59 HN - SER 59 HB2 1.80 4.62 # NoRestrctn I [2.00 4.30] -- intra
1851-> SER 13 HN - SER 13 HB2 1.80 4.73 # NoRestrctn I [2.00 4.30] -- intra
1858-> ASP 61 HN - GLN 62 HA 1.80 5.28 # NoRestrctn S [2.00 3.99] -- sequential
1888-> LYS 83 HN - LYS 83 HA 1.80 3.15 # NoRestrctn I [2.22 2.95] -- intra
1895-> LEU 24 HN - THR 25 HA 1.80 6.75 # NoRestrctn S [2.00 3.99] -- sequential
1914-> THR 91 HA - GLN 92 HN 1.80 4.09 # NoRestrctn S [2.00 3.99] -- sequential
1917-> SER 95 HN - LYS 96 HA 1.80 5.74 # NoRestrctn S [2.00 3.99] -- sequential
1922-> CYS 79 HN - LEU 80 HA 1.80 5.59 # NoRestrctn S [2.00 3.99] -- sequential
1944-> ILE 19 HN - ARG 20 HA 1.80 5.42 # NoRestrctn S [2.00 3.99] -- sequential
1969-> SER 71 HN - LYS 72 HA 1.80 5.42 # NoRestrctn S [2.00 3.99] -- sequential
1994-> PHE 85 HN - VAL 86 HA 1.80 5.47 # NoRestrctn S [2.00 3.99] -- sequential
2001-> ILE 88 HN - LYS 89 HA 1.80 6.62 # NoRestrctn S [2.00 3.99] -- sequential
2006-> VAL 9 HN - ALA 10 HA 1.80 6.36 # NoRestrctn S [2.00 3.99] -- sequential
2011-> GLU 87 HN - ILE 88 HA 1.80 5.80 # NoRestrctn S [2.00 3.99] -- sequential
2024-> GLN 32 HN - PHE 33 HA 1.80 6.15 # NoRestrctn S [2.00 3.99] -- sequential
2048-> GLU 7 HN - VAL 8 HA 1.80 5.98 # NoRestrctn S [2.00 3.99] -- sequential
2268-> ARG 20 HN - GLU 21 HA 1.80 5.76 # NoRestrctn S [2.00 3.99] -- sequential
2313-> SER 13 HN - SER 13 HB* 1.80 4.00 # NoRestrctn I [2.29 3.93] -- intra
2324-> ASN 15 HN - GLY 16 HA* 1.80 6.10 # NoRestrctn S [2.00 3.55] -- sequential
2347-> GLU 21 HN - GLU 21 HB* 1.80 3.96 # NoRestrctn I [2.29 3.93] -- intra
2372-> ASN 30 HB* - ASN 30 HD22 1.80 4.04 # NoRestrctn I [2.38 3.90] -- intra
2379-> GLU 31 HA - GLU 31 HG* 1.80 4.09 # NoRestrctn I [2.23 4.01] -- intra
2398-> LYS 36 HA - LYS 36 HG* 1.80 4.12 # NoRestrctn I [2.23 4.01] -- intra
2407-> LYS 38 HA - LYS 38 HG* 1.80 4.16 # NoRestrctn I [2.23 4.01] -- intra
2418-> GLN 41 HA - GLN 41 HG* 1.80 4.07 # NoRestrctn I [2.23 4.01] -- intra
2485-> ARG 53 HN - ARG 53 HD* 1.80 6.77 # NoRestrctn I [2.29 6.01] -- intra
2498-> ILE 54 HA - ILE 54 HG1* 1.80 4.01 # NoRestrctn I [2.23 4.01] -- intra
2502-> LYS 55 HA - LYS 55 HG* 1.80 4.04 # NoRestrctn I [2.23 4.01] -- intra
2505-> LYS 55 HG* - LYS 55 HE* 1.80 3.83 # NoRestrctn I [2.52 3.73] -- intra
2511-> GLU 56 HA - GLU 56 HG* 1.80 4.05 # NoRestrctn I [2.23 4.01] -- intra
2517-> ASN 58 HN - ASN 58 HB* 1.80 4.05 # NoRestrctn I [2.29 3.93] -- intra
2522-> SER 59 HN - SER 59 HB* 1.80 3.96 # NoRestrctn I [2.29 3.93] -- intra
2535-> GLN 62 HN - GLN 62 HB* 1.80 4.08 # NoRestrctn I [2.29 3.93] -- intra
2576-> LYS 72 HA - LYS 72 HG* 1.80 4.17 # NoRestrctn I [2.23 4.01] -- intra
2594-> ILE 77 HA - ILE 77 HG1* 1.80 4.24 # NoRestrctn I [2.23 4.01] -- intra
2600-> LEU 80 HB2 - LEU 80 HD* 1.80 3.40 # NoRestrctn I [2.00 3.20] -- intra
2601-> LEU 80 HB1 - LEU 80 HD* 1.80 3.29 # NoRestrctn I [2.00 3.20] -- intra
2605-> LYS 83 HN - LYS 83 HD* 1.80 6.87 # NoRestrctn I [2.29 6.01] -- intra
2615-> GLU 87 HN - GLU 87 HB* 1.80 3.96 # NoRestrctn I [2.29 3.93] -- intra
2617-> GLU 87 HA - GLU 87 HG* 1.80 4.12 # NoRestrctn I [2.23 4.01] -- intra
2633-> GLN 92 HA - GLN 92 HG* 1.80 4.24 # NoRestrctn I [2.23 4.01] -- intra
2671-> LEU 102 HN - LEU 102 HB* 1.80 4.09 # NoRestrctn I [2.29 3.93] -- intra
2672-> LEU 102 HB* - ILE 103 HA 1.80 6.37 # NoRestrctn S [2.00 6.01] -- sequential
2674-> ILE 103 HA - ILE 103 HG1* 1.80 4.01 # NoRestrctn I [2.23 4.01] -- intra
2681-> ASN 106 HN - ASN 106 HB* 1.80 4.05 # NoRestrctn I [2.29 3.93] -- intra
2682-> ASN 106 HN - ASN 106 HD2* 1.80 6.75 # NoRestrctn I [2.29 6.01] -- intra
2690-> GLU 108 HN - GLU 108 HB* 1.80 4.15 # NoRestrctn I [2.29 3.93] -- intra
====== TOTAL ======: 149
table of distance constraints violations
Residual Violations greater than 0.10
13-> HIS 27 HE1 - VAL 47 HG2* [ 1.80 4.90] 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.06 0.00 0.00 0.14 0.00 0.02 0.00 - 6 [ 0.00 .. 0.14]
24-> TYR 42 HN - HIS 82 HE1 [ 1.80 3.99] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.01 .. 0.14]
67-> HIS 27 HD2 - LYS 28 HN [ 1.80 5.50] 0.00 0.35 0.07 0.00 0.37 0.32 0.00 0.31 0.00 0.24 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.18 - 10 [ 0.02 .. 0.37]
69-> GLN 41 HB3 - HIS 82 HE1 [ 1.80 5.11] 0.39 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.29 0.00 0.10 0.00 0.00 0.12 0.07 - 7 [ 0.03 .. 0.39]
105-> ASN 43 HA - HIS 82 HE1 [ 1.80 4.17] 0.19 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 - 4 [ 0.08 .. 0.19]
481-> ILE 77 HG12 - VAL 86 HG1* [ 1.80 4.88] 0.07 0.07 0.07 0.08 0.10 0.08 0.10 0.12 0.10 0.11 0.08 0.09 0.12 0.09 0.11 0.09 0.07 0.09 0.09 0.08 - 20 [ 0.07 .. 0.12]
750-> ILE 54 HD1* - MET 67 HB2 [ 1.80 4.77] 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.01 0.00 0.00 0.00 0.00 0.07 - 4 [ 0.01 .. 0.32]
817-> PRO 60 HD2 - GLN 62 HG2 [ 1.80 6.22] 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.13 0.00 0.01 0.00 0.00 0.00 0.02 0.00 - 7 [ 0.01 .. 0.13]
825-> VAL 104 HB - PRO 105 HD2 [ 1.80 4.45] 0.00 0.00 0.29 0.01 0.00 0.07 0.09 0.07 0.07 0.00 0.00 0.09 0.09 0.03 0.07 0.00 0.04 0.08 0.00 0.01 - 14 [ 0.00 .. 0.29]
985-> THR 4 HG2* - ASP 6 HN [ 1.80 5.23] 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 0.17 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.17 .. 0.17]
1022-> PRO 81 HG2 - HIS 82 HD2 [ 1.80 5.77] 0.00 0.30 0.03 0.17 0.00 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.19 0.00 - 7 [ 0.02 .. 0.30]
1312-> ILE 77 HD1* - VAL 78 HN [ 1.80 4.70] 0.14 0.21 0.20 0.21 0.14 0.19 0.15 0.18 0.14 0.24 0.21 0.17 0.24 0.25 0.17 0.14 0.24 0.15 0.18 0.23 - 20 [ 0.14 .. 0.25]
1493-> LYS 93 HN - LYS 93 HG3 [ 1.80 4.72] 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 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
1668-> PRO 60 HG3 - ASP 61 HN [ 1.80 4.50] 0.00 0.00 0.00 0.00 0.00 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 0.00 - 1 [ 0.16 .. 0.16]
1786-> LEU 44 HN - ASP 57 HB3 [ 1.80 4.83] 0.00 0.00 0.00 0.00 0.00 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 - 1 [ 0.12 .. 0.12]
1857-> GLN 62 HA - GLN 62 HE22 [ 1.80 5.05] 0.00 0.00 0.00 0.00 0.00 0.04 0.11 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 [ 0.04 .. 0.11]
1912-> THR 100 HA - ASP 101 HN [ 1.80 3.34] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.14 0.00 - 3 [ 0.02 .. 0.14]
1926-> GLN 92 HA - LYS 93 HN [ 1.80 3.13] 0.37 0.00 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 - 2 [ 0.14 .. 0.37]
1931-> SER 95 HA - LYS 96 HN [ 1.80 3.35] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.03 0.00 - 3 [ 0.01 .. 0.11]
2110-> ASN 58 HN - GLN 62 HE22 [ 1.80 5.47] 0.00 0.00 0.00 0.00 0.00 0.09 0.14 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 [ 0.09 .. 0.14]
2298-> VAL 9 HG2* - LYS 89 HE* [ 1.80 4.03] 0.06 0.12 0.07 0.02 0.00 0.06 0.09 0.04 0.06 0.09 0.07 0.04 0.07 0.07 0.00 0.05 0.00 0.00 0.05 0.07 - 16 [ 0.02 .. 0.12]
2360-> LYS 28 HN - LYS 28 HG* [ 1.80 3.78] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.20 .. 0.20]
2420-> GLN 41 HA - ASN 58 HD2* [ 1.80 4.23] 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 0.00 0.00 0.03 0.00 0.00 0.11 - 3 [ 0.03 .. 0.11]
2525-> SER 59 HB* - PRO 60 HD3 [ 1.80 4.35] 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 0.00 0.00 0.00 0.11 - 1 [ 0.11 .. 0.11]
2593-> THR 76 HG2* - GLU 87 HG* [ 1.80 3.94] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.09 .. 0.15]
2641-> LYS 93 HN - LYS 93 HG* [ 1.80 4.05] 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.03 .. 0.15]
2664-> PRO 98 HG* - ASP 99 HN [ 1.80 4.65] 0.00 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 - 1 [ 0.14 .. 0.14]
2734-> LEU 80 O - LYS 83 HN [ 1.80 2.30] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10 - 3 [ 0.01 .. 0.10]
-------------------------------------------
Number of Violations greater than 0.10 6 4 2 2 2 3 4 3 2 5 4 3 5 4 2 2 3 4 4 5
-------------------------------------------
---- 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: 4 1 0 1 1 2 4 2 2 3 3 3 3 1 2 2 2 2 4 4 2.30
0.2 - 0.5 ang: 2 3 2 1 1 1 0 1 0 2 1 0 2 3 0 0 1 2 0 1 1.15
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 16 18 17 24 14 18 20 15 21 18 20 22 25 27 15 15 20 18 24 28 19.75
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 : 0.388 0.354 0.291 0.207 0.371 0.319 0.146 0.310 0.143 0.244 0.205 0.168 0.272 0.318 0.167 0.142 0.240 0.252 0.193 0.234 0.388
Max Intra Viol : 0.146 0.040 0.054 0.029 0.033 0.074 0.109 0.084 0.065 0.198 0.056 0.026 0.047 0.028 0.040 0.024 0.061 0.070 0.052 0.068 0.198
Max Seque Viol : 0.374 0.354 0.291 0.207 0.371 0.319 0.146 0.310 0.143 0.244 0.205 0.168 0.238 0.247 0.167 0.142 0.240 0.252 0.193 0.234 0.374
Max Medium Viol : 0.042 0.010 0.040 0.035 0.055 0.095 0.142 0.088 0.053 0.025 0.050 0.032 0.129 0.172 0.070 0.036 0.048 0.023 0.047 0.104 0.172
Max Long Viol : 0.388 0.116 0.071 0.080 0.096 0.107 0.103 0.116 0.103 0.149 0.117 0.131 0.272 0.318 0.109 0.104 0.136 0.086 0.124 0.106 0.388
Average Violation : 0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.00045
Avge Intra Viol : 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00018
Avge Seque 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 0.00016
Avge Mediu Viol : 0.002 0.003 0.002 0.002 0.002 0.003 0.001 0.002 0.001 0.002 0.002 0.002 0.001 0.002 0.001 0.001 0.001 0.003 0.002 0.002 0.00171
Avge Long Viol : 0.001 0.000 0.000 0.000 0.000 0.000 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 0.001 0.00043
RMS Violation : 0.012 0.010 0.008 0.006 0.008 0.009 0.006 0.008 0.005 0.009 0.007 0.007 0.009 0.011 0.005 0.005 0.006 0.008 0.007 0.008 0.00792
RMS Intra : 0.008 0.002 0.002 0.001 0.001 0.003 0.005 0.003 0.003 0.009 0.003 0.001 0.002 0.001 0.002 0.001 0.003 0.003 0.002 0.003 0.00375
RMS Sequential : 0.002 0.000 0.002 0.002 0.002 0.004 0.006 0.004 0.003 0.001 0.003 0.001 0.005 0.006 0.003 0.002 0.002 0.001 0.002 0.005 0.00318
RMS Medium range : 0.023 0.028 0.020 0.015 0.023 0.022 0.010 0.021 0.010 0.019 0.017 0.015 0.014 0.016 0.011 0.010 0.015 0.021 0.017 0.018 0.01793
RMS Long range : 0.014 0.005 0.004 0.005 0.004 0.005 0.005 0.005 0.005 0.006 0.005 0.007 0.011 0.014 0.004 0.006 0.005 0.003 0.006 0.006 0.00693
Final --global-- Summary for 20 models, 2747 NOEs/model, 54940 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 24.885
Summ sq. viol : 3.442
Maximum viol : 0.388
Average viol : 0.00045
RMSD viol : 0.00792
Std. Dev. viol : 0.00790
RMS Intra : 0.00375
RMS Seque : 0.00318
RMS Medi : 0.01793
RMS Long : 0.00693
table of dihedral angle constraints violations
52-> [ASP A 48] PSI 91.0 167.0 0.0 4.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.7 0.0 0.0 0.0 0.0 0.0 4.3 0.0 0.0 0.0 - 3 [ 0.0 .. 4.4]
55-> [ARG A 53] PHI -159.0 -107.0 0.0 0.0 0.0 0.0 0.0 0.0 8.2 0.6 0.0 0.0 0.0 0.0 0.0 8.0 8.4 0.0 0.0 0.0 0.0 0.0 - 4 [ 0.0 .. 8.4]
79-> [CYS A 79] PHI -121.0 -61.0 0.0 6.7 4.5 5.6 0.0 7.5 6.3 0.0 0.0 4.7 9.0 0.0 0.0 0.0 4.6 0.0 5.4 5.7 4.6 0.0 - 11 [ 0.0 .. 9.0]
94-> [SER A 90] PSI 125.0 149.0 15.1 5.5 11.7 11.0 11.6 7.4 4.3 2.3 0.0 6.9 1.8 13.5 4.3 10.6 2.8 10.8 0.0 0.0 3.7 0.0 - 16 [ 0.0 .. 15.1]
---- 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 3 1 1 0 2 3 1 0 2 3 0 1 1 3 0 2 1 2 0 1.30
> 10. degrees : 1 0 1 1 1 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0.35
Total : 1 4 2 2 1 2 3 2 0 2 3 1 1 2 3 1 2 1 2 0 1.75
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 : 15.1 6.7 11.7 11.0 11.6 7.5 8.2 2.3 0.0 6.9 9.0 13.5 4.3 10.6 8.4 10.8 5.4 5.7 4.6 0.0 15.06
Max PHI Viol : 0.0 6.7 4.5 5.6 0.0 7.5 8.2 0.6 0.0 4.7 9.0 0.0 0.0 8.0 8.4 0.0 5.4 5.7 4.6 0.0 8.96
Max PSI Viol : 15.1 5.5 11.7 11.0 11.6 7.4 4.3 2.3 0.0 6.9 3.7 13.5 4.3 10.6 2.8 10.8 4.3 0.0 3.7 0.0 15.06
Average Violation : 0.2 0.2 0.2 0.2 0.1 0.2 0.2 0.0 0.0 0.1 0.2 0.1 0.0 0.2 0.2 0.1 0.1 0.1 0.1 0.0 0.120
Avge PHI Viol : 0.000 0.377 0.308 0.345 0.000 0.400 0.557 0.111 0.000 0.317 0.437 0.000 0.000 0.412 0.525 0.000 0.338 0.349 0.314 0.000 0.309
Avge PSI Viol : 0.566 0.460 0.500 0.485 0.498 0.396 0.301 0.220 0.000 0.382 0.344 0.536 0.302 0.476 0.245 0.479 0.304 0.000 0.281 0.000 0.380
RMS Violation : 1.553 1.000 1.296 1.276 1.201 1.087 1.158 0.243 0.000 0.858 1.019 1.393 0.443 1.373 1.028 1.110 0.711 0.592 0.611 0.000 1.002
RMS PHI Viol : 0.000 0.976 0.651 0.815 0.000 1.097 1.515 0.084 0.000 0.688 1.307 0.000 0.000 1.166 1.394 0.000 0.781 0.837 0.674 0.000 0.800
RMS PSI Viol : 2.197 1.025 1.712 1.611 1.699 1.077 0.623 0.333 0.000 0.999 0.606 1.971 0.627 1.553 0.412 1.570 0.634 0.000 0.540 0.000 1.169
Final --global-- Summary for 20 models, 94 ACOs/model, 1880 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 225.62
Summ. Sq. Viol. : 1885.74
Max. Viol. : 15.059
Avg. Viol. : 0.12001
RMS Viol. : 1.00153
Std. Dev. Viol. : 0.99431
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 0.491 0.729 0.539 0.346
LYS A 2 0.568 0.389 0.554 0.999 0.999 0.999
ASN A 3 0.789 0.892 0.808 0.665
THR A 4 0.886 0.788 0.793
GLY A 5 0.812 0.761
ASP A 6 0.887 0.798 0.610 0.975
GLU A 7 0.937 0.990 0.997 0.999 0.955 7 7
VAL A 8 0.999 0.999 1.000 8 8
VAL A 9 1.000 1.000 1.000 9 9
ALA A 10 0.999 1.000 10 10
ILE A 11 1.000 1.000 1.000 1.000 11 11
ILE A 12 1.000 1.000 1.000 1.000 12 12
SER A 13 1.000 0.999 0.641 13 13
GLN A 14 0.997 0.999 1.000 0.996 0.906 14 14
ASN A 15 1.000 0.999 1.000 0.993 15 15
GLY A 16 0.998 0.991 16 16
LYS A 17 0.991 1.000 0.999 1.000 0.927 1.000 17 17
VAL A 18 1.000 1.000 1.000 18 18
ILE A 19 1.000 1.000 1.000 1.000 19 19
ARG A 20 1.000 1.000 1.000 1.000 0.930 0.879 1.000 20 20
GLU A 21 0.999 1.000 1.000 1.000 1.000 21 21
ILE A 22 1.000 0.999 1.000 1.000 22 22
PRO A 23 1.000 0.982 1.000 1.000 23 23
LEU A 24 0.983 0.999 0.999 1.000 24 24
THR A 25 0.996 0.998 1.000 25 25
GLY A 26 0.995 0.988 26 26
HIS A 27 0.998 0.947 0.999 0.996 27 27
LYS A 28 0.965 0.918 0.930 0.793 0.999 1.000 28 28
GLY A 29 0.912 0.995 29 29
ASN A 30 0.999 1.000 1.000 0.999 30 30
GLU A 31 0.998 0.999 0.999 0.936 0.867 31 31
GLN A 32 0.999 1.000 1.000 1.000 0.997 32 32
PHE A 33 1.000 1.000 1.000 1.000 33 33
THR A 34 1.000 1.000 1.000 34 34
ILE A 35 0.999 0.998 1.000 1.000 35 35
LYS A 36 0.995 0.994 1.000 1.000 1.000 1.000 36 36
GLY A 37 0.988 0.876 37
LYS A 38 0.884 0.867 0.698 0.805 0.998 1.000 38
GLY A 39 0.861 0.709
ALA A 40 0.704 0.940
GLN A 41 0.952 0.887 0.997 0.925 0.760 41
TYR A 42 0.950 0.998 0.999 0.999 42 42
ASN A 43 0.999 0.994 0.999 0.999 43 43
LEU A 44 0.995 1.000 1.000 1.000 44 44
MET A 45 0.999 0.999 1.000 1.000 0.999 45 45
GLU A 46 0.999 1.000 0.998 0.998 0.964 46 46
VAL A 47 1.000 0.998 1.000 47 47
ASP A 48 0.994 0.938 0.991 0.872 48 48
GLY A 49 0.888 0.317
GLU A 50 0.327 0.991 0.997 0.998 0.687
ARG A 51 0.983 1.000 0.999 0.998 0.998 0.998 1.000 51 51
ILE A 52 0.999 1.000 1.000 1.000 52 52
ARG A 53 0.994 1.000 0.996 0.832 0.997 0.877 0.999 53 53
ILE A 54 0.998 0.999 1.000 1.000 54 54
LYS A 55 1.000 1.000 0.999 0.999 0.997 0.893 55 55
GLU A 56 0.998 0.998 0.994 0.780 0.794 56 56
ASP A 57 0.997 0.985 0.950 0.891 57 57
ASN A 58 0.992 0.971 0.320 0.913 58 58
SER A 59 0.956 0.993 0.699 59 59
PRO A 60 0.996 0.997 0.981 0.968 60 60
ASP A 61 0.997 0.991 0.999 0.987 61 61
GLN A 62 0.998 0.991 0.999 0.926 0.979 62 62
VAL A 63 1.000 0.999 1.000 63 63
GLY A 64 0.999 0.999 64 64
VAL A 65 1.000 1.000 1.000 65 65
LYS A 66 1.000 0.999 1.000 0.999 1.000 0.997 66 66
MET A 67 0.999 0.999 0.999 0.925 0.933 67 67
GLY A 68 0.997 0.990 68 68
TRP A 69 0.996 0.999 1.000 1.000 69 69
LYS A 70 0.998 0.998 0.999 1.000 0.996 0.932 70 70
SER A 71 0.989 0.955 0.935 71 71
LYS A 72 0.979 0.996 1.000 0.932 1.000 1.000 72 72
ALA A 73 0.994 0.942 73 73
GLY A 74 0.957 0.985 74 74
ASP A 75 0.998 0.998 1.000 0.999 75 75
THR A 76 1.000 1.000 1.000 76 76
ILE A 77 1.000 1.000 1.000 1.000 77 77
VAL A 78 1.000 0.999 1.000 78 78
CYS A 79 0.996 0.999 0.549 79 79
LEU A 80 0.999 0.996 0.999 1.000 80 80
PRO A 81 0.993 0.991 0.938 0.881 81 81
HIS A 82 0.996 0.997 0.999 0.995 82 82
LYS A 83 0.999 0.999 1.000 0.999 1.000 1.000 83 83
VAL A 84 0.999 1.000 1.000 84 84
PHE A 85 0.999 1.000 1.000 0.999 85 85
VAL A 86 1.000 1.000 1.000 86 86
GLU A 87 0.999 0.998 0.849 1.000 0.979 87 87
ILE A 88 0.999 1.000 1.000 1.000 88 88
LYS A 89 0.998 0.996 0.998 0.991 0.924 0.518 89 89
SER A 90 0.998 0.994 0.623 90 90
THR A 91 0.994 0.994 0.935 91 91
GLN A 92 0.974 0.836 0.998 0.786 0.950 92
LYS A 93 0.830 0.847 0.565 0.707 0.931 0.999 93
ASP A 94 0.769 0.832 0.358 0.922
SER A 95 0.832 0.545 0.400
LYS A 96 0.945 0.865 0.919 0.806 0.998 0.872 96
ASP A 97 0.975 0.953 0.638 0.980 97 97
PRO A 98 0.988 0.870 0.895 0.812 98
ASP A 99 0.821 0.664 0.482 0.967
THR A 100 0.896 0.439 0.312
ASP A 101 0.666 0.741 0.518 0.965
LEU A 102 0.822 0.920 0.482 0.986 102
ILE A 103 0.956 0.698 0.999 0.690
VAL A 104 0.865 0.977 0.926 104
PRO A 105 0.987 0.932 0.897 0.817 105 105
ASN A 106 0.810 0.658 0.295 0.854
LEU A 107 0.955 0.777 0.611 0.648
GLU A 108 0.946 0.776 0.542 0.999 0.933
HIS A 109 0.861 0.742 0.484 0.515
HIS A 110 0.859 0.485 0.268 0.267
HIS A 111 0.518 0.492 0.596 0.498
HIS A 112 0.845 0.715 0.471 0.464
HIS A 113 0.865 0.423 0.389 0.454
HIS A 114 0.749 0.649 0.602
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 `LKR112_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 1 is: 0.198 (*)
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 2 is: 0.403
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 3 is: 0.263
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 4 is: 0.228
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 5 is: 0.337
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 6 is: 0.231
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 7 is: 0.254
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 8 is: 0.324
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 9 is: 0.251
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 10 is: 0.248
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 11 is: 0.319
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 12 is: 0.307
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 13 is: 0.411
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 14 is: 0.592
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 15 is: 0.337
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 16 is: 0.311
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 17 is: 0.240
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 18 is: 0.269
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 19 is: 0.301
> Kabsch RMSD of backbone atoms in res. A[7..36],A[42..48],A[51..91],for model 20 is: 0.385
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[7..36],[42..48],[51..91], is: 0.310
> Range of RMSD values to reference struct. is 0.198 to 0.592
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 1 is: 0.373
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 2 is: 0.741
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 3 is: 0.366 (*)
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 4 is: 0.418
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 5 is: 0.559
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 6 is: 0.482
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 7 is: 0.400
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 8 is: 0.519
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 9 is: 0.430
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 10 is: 0.465
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 11 is: 0.441
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 12 is: 0.433
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 13 is: 0.532
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 14 is: 0.667
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 15 is: 0.487
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 16 is: 0.411
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 17 is: 0.385
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 18 is: 0.462
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 19 is: 0.420
> Kabsch RMSD of heavy atoms in res. A[7..36],A[42..48],A[51..91],for model 20 is: 0.516
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[7..36],[42..48],[51..91], is: 0.475
> Range of RMSD values to reference struct. is 0.366 to 0.741
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..114],for model 1 is: 3.549 (*)
> Kabsch RMSD of backb atoms in res. *[1..114],for model 2 is: 5.843
> Kabsch RMSD of backb atoms in res. *[1..114],for model 3 is: 13.598
> Kabsch RMSD of backb atoms in res. *[1..114],for model 4 is: 11.443
> Kabsch RMSD of backb atoms in res. *[1..114],for model 5 is: 4.311
> Kabsch RMSD of backb atoms in res. *[1..114],for model 6 is: 6.950
> Kabsch RMSD of backb atoms in res. *[1..114],for model 7 is: 6.029
> Kabsch RMSD of backb atoms in res. *[1..114],for model 8 is: 5.822
> Kabsch RMSD of backb atoms in res. *[1..114],for model 9 is: 4.312
> Kabsch RMSD of backb atoms in res. *[1..114],for model 10 is: 6.277
> Kabsch RMSD of backb atoms in res. *[1..114],for model 11 is: 4.100
> Kabsch RMSD of backb atoms in res. *[1..114],for model 12 is: 10.266
> Kabsch RMSD of backb atoms in res. *[1..114],for model 13 is: 6.220
> Kabsch RMSD of backb atoms in res. *[1..114],for model 14 is: 4.730
> Kabsch RMSD of backb atoms in res. *[1..114],for model 15 is: 6.884
> Kabsch RMSD of backb atoms in res. *[1..114],for model 16 is: 4.327
> Kabsch RMSD of backb atoms in res. *[1..114],for model 17 is: 12.864
> Kabsch RMSD of backb atoms in res. *[1..114],for model 18 is: 8.977
> Kabsch RMSD of backb atoms in res. *[1..114],for model 19 is: 4.848
> Kabsch RMSD of backb atoms in res. *[1..114],for model 20 is: 6.013
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..114], is: 6.868
> Range of RMSD values to reference struct. is 3.549 to 13.598
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 1 is: 4.742
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 2 is: 6.006
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 3 is: 13.636
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 4 is: 11.498
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 5 is: 4.633
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 6 is: 7.560
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 7 is: 6.802
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 8 is: 6.862
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 9 is: 4.274
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 10 is: 7.042
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 11 is: 4.251 (*)
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 12 is: 12.702
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 13 is: 7.092
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 14 is: 5.403
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 15 is: 7.167
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 16 is: 4.588
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 17 is: 13.278
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 18 is: 8.824
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 19 is: 5.886
> Kabsch RMSD of heavy atoms in res. *[1..114],for model 20 is: 6.352
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..114], is: 7.430
> Range of RMSD values to reference struct. is 4.251 to 13.636
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 6.9 1.3 0.3
All heavy atoms 7.4 1.4 0.5
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 >>>----------+
| |
| LKR112_R3Cons_em_bcr3_020.rin 0.0 1580 residues |
| |
+| Ramachandran plot: 90.1% core 9.9% allow 0.1% gener 0.0% disall |
| |
+| All Ramachandrans: 29 labelled residues (out of1580) |
| Chi1-chi2 plots: 0 labelled residues (out of1000) |
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
7 -1.04
8 -0.03
9 -0.03
10 -1.06
11 0.17
12 0.34
13 0.13
14 -0.56
15 0.21
16 0.78
17 -0.29
18 -0.48
19 -1.80
20 -1.76
21 -0.80
22 0.02
23 0.11
24 -1.43
25 -0.91
26 0.78
27 -2.09
28 -0.59
29 -0.93
30 -1.08
31 -0.78
32 -0.47
33 -0.06
34 0.27
35 0.07
36 -0.40
41 -1.08
42 -0.11
43 -0.81
44 -0.25
45 -0.28
46 -0.75
47 0.51
48 -0.71
51 -0.43
52 -0.66
53 -0.50
54 -0.45
55 -0.40
56 -1.18
57 -0.73
58 -1.37
59 -0.18
60 -0.18
61 -0.84
62 -1.07
63 1.04
64 1.22
65 1.00
66 1.08
67 0.77
68 -0.28
69 -0.17
70 -0.26
71 -3.38
72 -0.38
73 -1.28
74 -0.65
75 -0.18
76 0.50
77 -0.12
78 0.44
79 -1.87
80 1.00
81 0.39
82 -0.44
83 -1.00
84 0.47
85 -0.20
86 0.56
87 -0.69
88 0.22
89 -0.32
90 0.16
91 -0.05
#Reported_Model_Average -0.349
#Overall_Average_Reported -0.349
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
7 0.07
8 -0.09
9 -0.22
10 -1.06
11 0.06
12 -0.69
13 0.47
14 0.02
15 0.73
16 0.78
17 -0.08
18 0.20
19 -0.85
20 -0.90
21 0.16
22 0.45
23 0.11
24 -0.27
25 -0.02
26 0.78
27 -0.82
28 0.26
29 -0.93
30 -0.90
31 -0.04
32 0.35
33 0.01
34 0.62
35 0.47
36 0.45
41 0.03
42 -0.43
43 -0.32
44 0.14
45 0.28
46 0.00
47 0.58
48 -0.37
51 -0.35
52 -0.51
53 -0.71
54 0.22
55 0.18
56 -0.36
57 -1.00
58 -0.75
59 0.02
60 -0.18
61 -0.20
62 -0.45
63 0.92
64 1.22
65 0.87
66 1.14
67 0.76
68 -0.28
69 0.56
70 0.03
71 -1.25
72 0.43
73 -1.28
74 -0.65
75 0.40
76 0.36
77 0.25
78 0.57
79 -0.76
80 0.93
81 0.39
82 -0.19
83 0.07
84 0.64
85 0.24
86 0.62
87 -0.01
88 0.55
89 -0.16
90 0.18
91 0.17
#Reported_Model_Average 0.021
#Overall_Average_Reported 0.021
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
7 0.28 0.28 0.28 -0.46 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 -0.46 0.28
8 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.08 0.16 0.71 0.71 0.16 0.44 0.16
9 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.71 0.44 0.44 0.44 0.44 0.44 0.44 0.71 0.71
10 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
11 1.07 1.07 0.26 0.26 0.26 0.26 1.07 1.07 0.26 1.07 1.07 1.07 0.26 1.07 0.26 1.07 1.07 1.07 1.07 1.07
12 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
13 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
14 -0.79 0.52 0.52 -0.79 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52
15 -2.61 -0.26 0.51 0.51 -0.26 0.51 0.51 -0.26 0.51 0.51 -0.26 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
16 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
17 0.55 0.55 -1.54 -1.54 0.55 -1.54 0.55 0.55 0.55 0.55 0.55 0.55 -1.54 0.55 0.55 0.55 0.55 -1.54 0.55 0.55
18 0.08 0.44 0.08 0.08 0.08 0.08 0.08 0.71 0.08 0.08 0.08 0.08 0.08 0.44 0.08 0.08 0.08 0.08 0.16 0.08
19 1.07 0.26 1.07 1.07 0.26 1.07 0.26 1.07 0.26 0.26 1.07 0.26 1.07 0.26 0.26 0.09 1.07 1.07 1.07 0.09
20 0.19 0.19 0.84 0.19 0.84 0.84 0.19 0.84 0.19 0.19 0.19 0.19 0.84 0.84 0.19 0.19 0.19 0.19 0.84 0.19
21 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.68 -0.68 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
22 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.07 1.07 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.07
23 -1.01 -1.01 -1.01 -1.01 -0.88 -0.88 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -0.88 -1.01 -0.88 -1.01 -1.01 -1.01 -1.01 -1.01
24 0.77 1.06 0.77 0.77 1.06 1.06 0.77 1.06 0.77 0.77 1.06 1.06 0.77 1.06 0.77 1.06 1.06 1.06 0.77 1.06
25 0.08 0.08 0.55 0.55 0.55 0.55 0.55 0.08 0.08 0.55 0.08 0.08 0.55 0.08 0.55 0.08 0.55 0.55 0.08 0.55
26 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
27 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 0.54 1.04
28 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 0.47 -0.10
29 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
30 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 0.00 0.00 0.00 0.00
31 0.41 0.41 0.41 -0.42 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
32 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
33 1.32 1.32 1.32 1.32 1.32 0.96 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32
34 0.79 0.79 0.79 0.95 0.79 0.95 0.79 0.95 0.79 0.79 0.79 0.79 0.95 0.95 0.79 0.95 0.79 0.95 0.79 0.95
35 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
36 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 -1.54 -1.54 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 -1.54 0.55 -1.54 -1.54 -1.54 -1.54
41 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.57 0.25 0.25 0.25 0.25 0.25 0.25
42 -0.30 -0.30 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 -0.30 -0.30 -0.30 1.09 -0.30 1.09
43 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18
44 -1.33 -1.33 -1.33 -0.81 -1.33 0.14 -1.33 0.14 -0.81 0.14 -1.33 -1.33 0.14 0.14 -1.33 -1.33 -1.33 0.14 -1.33 -1.33
45 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
46 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42
47 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 0.71 1.18 0.71 1.18 1.18 1.18 0.71
48 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
51 0.84 0.84 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.84 0.19 0.84 0.19 0.84 0.84 0.19 0.19
52 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
53 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84
54 1.50 1.07 1.07 1.50 1.07 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.50 1.07 1.50 1.07 1.07 1.50 1.07 1.07
55 0.55 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.35 0.55 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
56 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
57 -0.76 -2.08 -0.76 -0.76 -0.76 -0.76 -1.80 -0.76 -0.61 -2.08 -2.08 -2.08 -0.76 -2.08 -0.76 -0.76 -2.08 -0.76 -2.08 -2.08
58 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
60 0.44 0.25 0.44 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.44 0.64 0.44 0.25 0.25 0.25 0.25 0.25 0.25
61 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.34 0.51 0.51 0.23 0.51 0.34 0.51 0.51 0.51 0.51 0.34
62 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
63 -0.62 0.30 -0.62 0.30 -0.62 -0.62 0.30 -0.62 0.30 0.30 0.30 0.30 -0.62 0.30 0.74 0.30 0.30 0.30 0.30 0.30
64 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
65 -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
66 0.07 0.66 0.07 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.07 0.66 0.07
67 -0.27 0.87 -0.27 0.87 -0.27 0.87 0.87 0.87 -0.27 0.87 0.87 0.87 -0.27 -0.42 0.87 -0.27 -0.27 0.87 0.87 0.87
68 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
69 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 -2.12 0.08 0.47 0.08 0.08 0.08 0.08 0.08 0.08
71 0.17 0.59 0.17 0.17 0.59 0.17 0.59 0.17 0.17 0.59 0.17 0.59 0.17 0.17 0.59 0.17 0.17 0.17 0.59 0.17
72 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 0.47 -0.10 -0.10 -0.10 -0.10
73 0.49 0.49 0.49 -0.25 -0.25 0.49 -0.25 0.49 0.49 0.49 0.49 -0.25 0.49 0.49 0.49 0.14 0.49 0.49 0.49 0.49
74 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
75 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.51 0.34 0.51 0.34 0.34 0.34 0.34
76 0.79 0.79 0.79 0.95 0.79 0.95 0.79 0.95 0.95 0.95 0.79 0.95 0.95 0.95 0.95 0.79 0.79 0.95 0.79 0.79
77 1.50 1.50 1.07 1.50 1.50 1.07 1.07 1.50 1.50 1.50 1.50 1.07 1.50 1.50 1.50 1.50 1.50 1.07 1.07 1.50
78 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.44 0.71 0.08 0.44 0.44 0.44 1.18
79 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
80 -0.68 -1.14 -1.14 -1.14 -1.14 -0.33 -1.14 -1.14 -1.14 -0.68 -1.14 -1.14 -0.68 -0.33 0.29 -1.14 -1.14 -1.14 -1.14 0.77
81 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
82 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 0.54 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04
83 0.47 0.47 -0.10 0.47 -0.10 0.47 -0.10 -0.10 0.47 0.47 0.47 -0.10 0.47 0.08 -0.10 0.47 -0.10 0.47 0.47 -0.10
84 1.18 1.18 1.18 0.71 0.71 1.18 0.71 1.18 1.18 0.71 0.71 0.71 1.18 0.71 0.71 1.18 0.71 0.71 0.71 0.71
85 0.37 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 0.37 0.37 -0.56 1.32 0.37 0.37 1.32 -0.56 -0.56 -0.56 -0.56
86 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
87 0.41 -0.68 0.41 0.41 -0.20 0.41 -0.42 -0.42 -0.42 -0.42 0.41 -0.42 -0.68 -0.68 -0.68 -0.42 -0.68 0.41 -0.42 0.41
88 1.07 1.50 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.50 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.50 1.50
89 0.55 0.35 0.55 0.55 0.35 0.55 0.35 0.35 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
90 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
91 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
#Reported_Model_Average 0.412 0.426 0.405 0.396 0.394 0.475 0.397 0.452 0.437 0.455 0.447 0.380 0.469 0.450 0.450 0.460 0.419 0.469 0.425 0.454
#Overall_Average_Reported 0.434
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
7 0.28 0.28 0.28 -0.46 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 -0.46 0.28
8 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.08 0.16 0.71 0.71 0.16 0.44 0.16
9 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.71 0.44 0.44 0.44 0.44 0.44 0.44 0.71 0.71
10 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
11 1.07 1.07 0.26 0.26 0.26 0.26 1.07 1.07 0.26 1.07 1.07 1.07 0.26 1.07 0.26 1.07 1.07 1.07 1.07 1.07
12 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
13 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
14 -0.79 0.52 0.52 -0.79 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52
15 -2.61 -0.26 0.51 0.51 -0.26 0.51 0.51 -0.26 0.51 0.51 -0.26 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
16 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
17 0.55 0.55 -1.54 -1.54 0.55 -1.54 0.55 0.55 0.55 0.55 0.55 0.55 -1.54 0.55 0.55 0.55 0.55 -1.54 0.55 0.55
18 0.08 0.44 0.08 0.08 0.08 0.08 0.08 0.71 0.08 0.08 0.08 0.08 0.08 0.44 0.08 0.08 0.08 0.08 0.16 0.08
19 1.07 0.26 1.07 1.07 0.26 1.07 0.26 1.07 0.26 0.26 1.07 0.26 1.07 0.26 0.26 0.09 1.07 1.07 1.07 0.09
20 0.19 0.19 0.84 0.19 0.84 0.84 0.19 0.84 0.19 0.19 0.19 0.19 0.84 0.84 0.19 0.19 0.19 0.19 0.84 0.19
21 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.68 -0.68 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
22 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.07 1.07 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.07
23 -1.01 -1.01 -1.01 -1.01 -0.88 -0.88 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -0.88 -1.01 -0.88 -1.01 -1.01 -1.01 -1.01 -1.01
24 0.77 1.06 0.77 0.77 1.06 1.06 0.77 1.06 0.77 0.77 1.06 1.06 0.77 1.06 0.77 1.06 1.06 1.06 0.77 1.06
25 0.08 0.08 0.55 0.55 0.55 0.55 0.55 0.08 0.08 0.55 0.08 0.08 0.55 0.08 0.55 0.08 0.55 0.55 0.08 0.55
26 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
27 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 0.54 1.04
28 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 0.47 -0.10
29 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
30 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 0.00 0.00 0.00 0.00
31 0.41 0.41 0.41 -0.42 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
32 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
33 1.32 1.32 1.32 1.32 1.32 0.96 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32
34 0.79 0.79 0.79 0.95 0.79 0.95 0.79 0.95 0.79 0.79 0.79 0.79 0.95 0.95 0.79 0.95 0.79 0.95 0.79 0.95
35 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
36 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 -1.54 -1.54 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 -1.54 0.55 -1.54 -1.54 -1.54 -1.54
41 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.57 0.25 0.25 0.25 0.25 0.25 0.25
42 -0.30 -0.30 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 -0.30 -0.30 -0.30 1.09 -0.30 1.09
43 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18 -2.18
44 -1.33 -1.33 -1.33 -0.81 -1.33 0.14 -1.33 0.14 -0.81 0.14 -1.33 -1.33 0.14 0.14 -1.33 -1.33 -1.33 0.14 -1.33 -1.33
45 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
46 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42
47 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 0.71 1.18 0.71 1.18 1.18 1.18 0.71
48 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
51 0.84 0.84 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.84 0.19 0.84 0.19 0.84 0.84 0.19 0.19
52 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
53 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84
54 1.50 1.07 1.07 1.50 1.07 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.50 1.07 1.50 1.07 1.07 1.50 1.07 1.07
55 0.55 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.35 0.55 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
56 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
57 -0.76 -2.08 -0.76 -0.76 -0.76 -0.76 -1.80 -0.76 -0.61 -2.08 -2.08 -2.08 -0.76 -2.08 -0.76 -0.76 -2.08 -0.76 -2.08 -2.08
58 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
60 0.44 0.25 0.44 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.44 0.64 0.44 0.25 0.25 0.25 0.25 0.25 0.25
61 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.34 0.51 0.51 0.23 0.51 0.34 0.51 0.51 0.51 0.51 0.34
62 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
63 -0.62 0.30 -0.62 0.30 -0.62 -0.62 0.30 -0.62 0.30 0.30 0.30 0.30 -0.62 0.30 0.74 0.30 0.30 0.30 0.30 0.30
64 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
65 -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
66 0.07 0.66 0.07 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.07 0.66 0.07
67 -0.27 0.87 -0.27 0.87 -0.27 0.87 0.87 0.87 -0.27 0.87 0.87 0.87 -0.27 -0.42 0.87 -0.27 -0.27 0.87 0.87 0.87
68 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
69 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 -2.12 0.08 0.47 0.08 0.08 0.08 0.08 0.08 0.08
71 0.17 0.59 0.17 0.17 0.59 0.17 0.59 0.17 0.17 0.59 0.17 0.59 0.17 0.17 0.59 0.17 0.17 0.17 0.59 0.17
72 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 0.47 -0.10 -0.10 -0.10 -0.10
73 0.49 0.49 0.49 -0.25 -0.25 0.49 -0.25 0.49 0.49 0.49 0.49 -0.25 0.49 0.49 0.49 0.14 0.49 0.49 0.49 0.49
74 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
75 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.51 0.34 0.51 0.34 0.34 0.34 0.34
76 0.79 0.79 0.79 0.95 0.79 0.95 0.79 0.95 0.95 0.95 0.79 0.95 0.95 0.95 0.95 0.79 0.79 0.95 0.79 0.79
77 1.50 1.50 1.07 1.50 1.50 1.07 1.07 1.50 1.50 1.50 1.50 1.07 1.50 1.50 1.50 1.50 1.50 1.07 1.07 1.50
78 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.44 0.71 0.08 0.44 0.44 0.44 1.18
79 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
80 -0.68 -1.14 -1.14 -1.14 -1.14 -0.33 -1.14 -1.14 -1.14 -0.68 -1.14 -1.14 -0.68 -0.33 0.29 -1.14 -1.14 -1.14 -1.14 0.77
81 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
82 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 0.54 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04
83 0.47 0.47 -0.10 0.47 -0.10 0.47 -0.10 -0.10 0.47 0.47 0.47 -0.10 0.47 0.08 -0.10 0.47 -0.10 0.47 0.47 -0.10
84 1.18 1.18 1.18 0.71 0.71 1.18 0.71 1.18 1.18 0.71 0.71 0.71 1.18 0.71 0.71 1.18 0.71 0.71 0.71 0.71
85 0.37 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 0.37 0.37 -0.56 1.32 0.37 0.37 1.32 -0.56 -0.56 -0.56 -0.56
86 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
87 0.41 -0.68 0.41 0.41 -0.20 0.41 -0.42 -0.42 -0.42 -0.42 0.41 -0.42 -0.68 -0.68 -0.68 -0.42 -0.68 0.41 -0.42 0.41
88 1.07 1.50 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.50 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.50 1.50
89 0.55 0.35 0.55 0.55 0.35 0.55 0.35 0.35 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
90 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
91 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
#Reported_Model_Average 0.412 0.426 0.405 0.396 0.394 0.475 0.397 0.452 0.437 0.455 0.447 0.380 0.469 0.450 0.450 0.460 0.419 0.469 0.425 0.454
#Overall_Average_Reported 0.434
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
7.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
8.000 1 1 1 1 0 0 0 1 1 1 1 1 0 1 0 0 1 0 1 1
9.000 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0
13.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18.000 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0
19.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1
24.000 1 1 1 1 0 0 0 2 1 1 1 2 1 2 0 0 1 0 1 1
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1
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 0 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
31.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
32.000 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 0 0 0 0 0 0 0 0 0 0 0 0 0
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 1 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 0
36.000 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 0 0 0 0 0 0 0 0 0 0
42.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
43.000 1 0 1 1 0 0 2 1 0 1 1 1 0 0 0 0 2 1 1 0
44.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
45.000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
46.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
47.000 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
48.000 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 1
51.000 0 2 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 1
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 1 0 3 0 0 0 0 0 0 0 0 0 0 0 3
54.000 1 1 1 1 1 2 2 2 1 1 1 1 1 2 2 1 1 1 1 2
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 2 0 0 0 0 0 2 0 0 0 0 0 0 2 0 0 2 2 2 0
58.000 0 0 0 0 0 0 0 1 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 1
61.000 0 0 0 0 0 0 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 1
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 0 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 1
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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1
70.000 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1
71.000 0 0 0 0 1 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 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1
76.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
77.000 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 2
78.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
79.000 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1
80.000 0 1 1 1 1 1 1 1 0 1 1 2 1 2 1 1 1 1 1 2
81.000 0 1 1 1 1 1 1 1 0 1 1 2 1 1 1 1 1 1 1 3
82.000 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0
83.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
84.000 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1
85.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
86.000 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1
87.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
88.000 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
89.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
90.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
91.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.203 0.203 0.152 0.152 0.101 0.165 0.203 0.354 0.177 0.152 0.177 0.241 0.101 0.165 0.127 0.101 0.241 0.152 0.177 0.367
#Overall_Average_Reported 0.186
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.573: 0
: 1787:A 57 ASP OD1 :A 57 ASP C : -0.498: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.437: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.423: 0
: 1787:A 12 ILE 1HG2 :A 35 ILE 1HD1 : -0.414: 0
: 1787:A 84 VAL HB :A 79 CYS 1HB : -0.411: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.409: 0
: 1787:A 82 HIS ND1 :A 43 ASN ND2 : -0.402: 0
#sum2 ::4.48 clashscore : 4.48 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201425 potential dots:12590.0 A^2:8 bumps:8 bumps B<40:638.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.648: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.542: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.483: 0
: 1787:A 51 ARG O :A 47 VAL HA : -0.435: 0
: 1787:A 51 ARG O :A 47 VAL 3HG1 : -0.404: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.420: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.420: 0
: 1787:A 84 VAL HB :A 79 CYS 2HB : -0.404: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.403: 0
#sum2 ::5.04 clashscore : 5.04 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201062 potential dots:12570.0 A^2:9 bumps:9 bumps B<40:607.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.575: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.516: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.490: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.451: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.443: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.431: 0
#sum2 ::3.36 clashscore : 3.36 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201237 potential dots:12580.0 A^2:6 bumps:6 bumps B<40:561.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.583: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.526: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.508: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.500: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.495: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.473: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.446: 0
: 1787:A 109 HIS 2HB :A 112 HIS 1HB : -0.406: 0
#sum2 ::4.48 clashscore : 4.48 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201029 potential dots:12560.0 A^2:8 bumps:8 bumps B<40:570.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.503: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.456: 0
: 1787:A 71 SER 2HB :A 70 LYS O : -0.430: 0
: 1787:A 80 LEU N :A 81 PRO CD : -0.423: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.416: 0
#sum2 ::2.80 clashscore : 2.80 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201129 potential dots:12570.0 A^2:5 bumps:5 bumps B<40:587.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.658: 0
: 1787:A 64 GLY 2HA :A 54 ILE 2HD1 : -0.406: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.492: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.490: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.481: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.447: 0
: 1787:A 53 ARG 2HB :A 69 TRP HA : -0.422: 0
: 1787:A 83 LYS HA :A 104 VAL 1HG1 : -0.400: 0
#sum2 ::4.48 clashscore : 4.48 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201361 potential dots:12590.0 A^2:8 bumps:8 bumps B<40:590.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.601: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.566: 0
: 1787:A 82 HIS ND1 :A 43 ASN ND2 : -0.423: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.564: 0
: 1787:A 64 GLY 2HA :A 54 ILE 2HD1 : -0.512: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.495: 0
: 1787:A 57 ASP OD1 :A 57 ASP C : -0.492: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.432: 0
#sum2 ::4.48 clashscore : 4.48 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201047 potential dots:12570.0 A^2:8 bumps:8 bumps B<40:571.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.536: 0
: 1787:A 79 CYS SG :A 54 ILE CD1 : -0.426: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.503: 0
: 1787:A 102 LEU HA :A 18 VAL HB : -0.502: 0
: 1787:A 18 VAL HA :A 13 SER HA : -0.436: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.455: 0
: 1787:A 24 LEU O :A 50 GLU HA : -0.417: 0
: 1787:A 42 TYR CE1 :A 58 ASN 1HB : -0.453: 0
: 1787:A 48 ASP 2HB :A 69 TRP CH2 : -0.436: 0
: 1787:A 53 ARG C :A 53 ARG 1HD : -0.430: 0
: 1787:A 53 ARG 2HB :A 69 TRP HA : -0.408: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.427: 0
: 1787:A 12 ILE 1HG2 :A 35 ILE 1HD1 : -0.427: 0
: 1787:A 96 LYS N :A 94 ASP O : -0.407: 0
: 1787:A 80 LEU N :A 81 PRO 1HD : -0.406: 0
: 1787:A 82 HIS ND1 :A 43 ASN ND2 : -0.400: 0
#sum2 ::8.95 clashscore : 8.95 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201156 potential dots:12570.0 A^2:16 bumps:16 bumps B<40:575.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.601: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.564: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.454: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.442: 0
: 1787:A 12 ILE 1HG2 :A 35 ILE 1HD1 : -0.419: 0
: 1787:A 84 VAL HB :A 79 CYS 1HB : -0.416: 0
: 1787:A 107 LEU 1HB :A 104 VAL HB : -0.412: 0
: 1787:A 63 VAL 3HG2 :A 61 ASP 2HB : -0.405: 0
#sum2 ::4.48 clashscore : 4.48 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201252 potential dots:12580.0 A^2:8 bumps:8 bumps B<40:561.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.608: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.567: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU O : -0.403: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.526: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.470: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.462: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.432: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.418: 0
#sum2 ::4.48 clashscore : 4.48 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201238 potential dots:12580.0 A^2:8 bumps:8 bumps B<40:580.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.524: 0
: 1787:A 51 ARG HE :A 48 ASP 2HB : -0.493: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.487: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.483: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.463: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.444: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.434: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.417: 0
#sum2 ::4.48 clashscore : 4.48 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201310 potential dots:12580.0 A^2:8 bumps:8 bumps B<40:597.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.592: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.524: 0
: 1787:A 50 GLU HA :A 24 LEU 2HB : -0.433: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.495: 0
: 1787:A 48 ASP O :A 51 ARG 1HG : -0.449: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.429: 0
: 1787:A 81 PRO 2HD :A 80 LEU 1HB : -0.423: 0
: 1787:A 80 LEU N :A 81 PRO CD : -0.402: 0
: 1787:A 88 ILE 2HD1 :A 75 ASP 1HB : -0.412: 0
: 1787:A 9 VAL 2HG1 :A 23 PRO HA : -0.406: 0
#sum2 ::5.60 clashscore : 5.60 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201151 potential dots:12570.0 A^2:10 bumps:10 bumps B<40:573.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.528: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.517: 0
: 1787:A 111 HIS 1HB :A 110 HIS O : -0.433: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.416: 0
: 1787:A 9 VAL HA :A 24 LEU H : -0.401: 0
#sum2 ::2.80 clashscore : 2.80 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201206 potential dots:12580.0 A^2:5 bumps:5 bumps B<40:582.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 64 GLY 2HA :A 54 ILE 2HD1 : -0.541: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.451: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.521: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU O : -0.478: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.440: 0
: 1787:A 80 LEU 1HD2 :A 102 LEU 1HB : -0.411: 0
: 1787:A 57 ASP OD1 :A 57 ASP C : -0.485: 0
: 1787:A 24 LEU H :A 9 VAL HA : -0.460: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.415: 0
: 1787:A 38 LYS O :A 38 LYS 2HD : -0.429: 0
#sum2 ::5.60 clashscore : 5.60 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201198 potential dots:12570.0 A^2:10 bumps:10 bumps B<40:562 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.563: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.504: 0
: 1787:A 64 GLY 2HA :A 54 ILE 2HD1 : -0.418: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.463: 0
: 1787:A 2 LYS 1HB :A 1 MET O : -0.461: 0
: 1787:A 80 LEU N :A 81 PRO CD : -0.408: 0
#sum2 ::3.36 clashscore : 3.36 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201005 potential dots:12560.0 A^2:6 bumps:6 bumps B<40:550.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.568: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.564: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.443: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.428: 0
#sum2 ::2.24 clashscore : 2.24 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201073 potential dots:12570.0 A^2:4 bumps:4 bumps B<40:568 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.577: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.572: 0
: 1787:A 82 HIS ND1 :A 43 ASN ND2 : -0.408: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.531: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.489: 0
: 1787:A 51 ARG HE :A 48 ASP 2HB : -0.486: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.474: 0
: 1787:A 57 ASP OD1 :A 57 ASP C : -0.460: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.452: 0
: 1787:A 25 THR HA :A 50 GLU 1HG : -0.429: 0
#sum2 ::5.60 clashscore : 5.60 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201221 potential dots:12580.0 A^2:10 bumps:10 bumps B<40:577.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.596: 0
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.542: 0
: 1787:A 57 ASP OD1 :A 57 ASP C : -0.472: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.467: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.446: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.444: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.437: 0
#sum2 ::3.92 clashscore : 3.92 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201082 potential dots:12570.0 A^2:7 bumps:7 bumps B<40:578.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.572: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.547: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.509: 0
: 1787:A 57 ASP OD1 :A 57 ASP C : -0.475: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.462: 0
: 1787:A 81 PRO CD :A 80 LEU N : -0.447: 0
: 1787:A 43 ASN 1HB :A 35 ILE HB : -0.424: 0
#sum2 ::3.92 clashscore : 3.92 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201124 potential dots:12570.0 A^2:7 bumps:7 bumps B<40:628.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1787:A 45 MET SD :A 54 ILE 1HG1 : -0.563: 0
: 1787:A 64 GLY 2HA :A 54 ILE 2HD1 : -0.439: 0
: 1787:A 75 ASP 2HB :A 70 LYS 2HB : -0.561: 0
: 1787:A 86 VAL HB :A 77 ILE HB : -0.514: 0
: 1787:A 67 MET SD :A 77 ILE HA : -0.475: 0
: 1787:A 24 LEU 1HB :A 8 VAL 3HG2 : -0.486: 0
: 1787:A 84 VAL HB :A 79 CYS 1HB : -0.459: 0
: 1787:A 53 ARG C :A 53 ARG 1HD : -0.451: 0
: 1787:A 53 ARG 2HB :A 69 TRP HA : -0.406: 0
: 1787:A 48 ASP O :A 51 ARG 1HG : -0.446: 0
: 1787:A 81 PRO 2HD :A 80 LEU 1HB : -0.440: 0
: 1787:A 60 PRO 1HD :A 81 PRO 2HG : -0.435: 0
: 1787:A 80 LEU 1HB :A 81 PRO CD : -0.402: 0
: 1787:A 102 LEU 2HD1 :A 102 LEU C : -0.417: 0
: 1787:A 9 VAL 2HG1 :A 23 PRO HA : -0.401: 0
: 1787:A 25 THR HA :A 50 GLU 1HG : -0.401: 0
#sum2 ::8.95 clashscore : 8.95 clashscore B<40
#summary::1787 atoms:1787 atoms B<40:201096 potential dots:12570.0 A^2:16 bumps:16 bumps B<40:542.7 score
Output from PDB validation software
Summary from PDB validation
May. 10, 11:22:12 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 0.6 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
--------------------------------------------------------------------------------
-7.7 CYS A 79 1 N - CA - CB 102.8 110.5
-7.6 CYS A 79 2 N - CA - CB 102.9 110.5
-7.8 CYS A 79 3 N - CA - CB 102.7 110.5
-7.7 CYS A 79 4 N - CA - CB 102.8 110.5
-7.6 CYS A 79 5 N - CA - CB 102.9 110.5
-7.5 CYS A 79 6 N - CA - CB 103.0 110.5
-7.7 CYS A 79 7 N - CA - CB 102.8 110.5
-7.4 CYS A 79 8 N - CA - CB 103.1 110.5
-7.6 CYS A 79 9 N - CA - CB 102.9 110.5
-7.7 CYS A 79 10 N - CA - CB 102.8 110.5
-7.7 CYS A 79 11 N - CA - CB 102.8 110.5
-7.7 CYS A 79 12 N - CA - CB 102.8 110.5
-7.5 CYS A 79 13 N - CA - CB 103.0 110.5
4.2 PRO A 98 13 N - CA - C 116.0 111.8
-7.7 CYS A 79 14 N - CA - CB 102.8 110.5
-7.7 CYS A 79 15 N - CA - CB 102.8 110.5
-7.8 CYS A 79 16 N - CA - CB 102.7 110.5
-7.3 CYS A 79 17 N - CA - CB 103.2 110.5
-7.6 CYS A 79 18 N - CA - CB 102.9 110.5
-7.7 CYS A 79 19 N - CA - CB 102.8 110.5
-7.6 CYS A 79 20 N - CA - CB 102.9 110.5
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 3 1HD2
1 A ASN 3 2HD2
1 A GLN 14 1HE2
1 A GLN 14 2HE2
1 A ASN 15 1HD2
1 A ASN 15 2HD2
1 A ASN 30 1HD2
1 A ASN 30 2HD2
1 A GLN 32 1HE2
1 A GLN 32 2HE2
1 A GLN 41 1HE2
1 A GLN 41 2HE2
1 A ASN 43 1HD2
1 A ASN 43 2HD2
1 A ASN 58 1HD2
1 A ASN 58 2HD2
1 A GLN 62 1HE2
1 A GLN 62 2HE2
1 A GLN 92 1HE2
1 A GLN 92 2HE2
1 A ASN 106 1HD2
1 A ASN 106 2HD2
2 A ASN 3 1HD2
2 A ASN 3 2HD2
2 A GLN 14 1HE2
2 A GLN 14 2HE2
2 A ASN 15 1HD2
2 A ASN 15 2HD2
2 A ASN 30 1HD2
2 A ASN 30 2HD2
2 A GLN 32 1HE2
2 A GLN 32 2HE2
2 A GLN 41 1HE2
2 A GLN 41 2HE2
2 A ASN 43 1HD2
2 A ASN 43 2HD2
2 A ASN 58 1HD2
2 A ASN 58 2HD2
2 A GLN 62 1HE2
2 A GLN 62 2HE2
2 A GLN 92 1HE2
2 A GLN 92 2HE2
2 A ASN 106 1HD2
2 A ASN 106 2HD2
3 A ASN 3 1HD2
3 A ASN 3 2HD2
3 A GLN 14 1HE2
3 A GLN 14 2HE2
3 A ASN 15 1HD2
3 A ASN 15 2HD2
3 A ASN 30 1HD2
3 A ASN 30 2HD2
3 A GLN 32 1HE2
3 A GLN 32 2HE2
3 A GLN 41 1HE2
3 A GLN 41 2HE2
3 A ASN 43 1HD2
3 A ASN 43 2HD2
3 A ASN 58 1HD2
3 A ASN 58 2HD2
3 A GLN 62 1HE2
3 A GLN 62 2HE2
3 A GLN 92 1HE2
3 A GLN 92 2HE2
3 A ASN 106 1HD2
3 A ASN 106 2HD2
4 A ASN 3 1HD2
4 A ASN 3 2HD2
4 A GLN 14 1HE2
4 A GLN 14 2HE2
4 A ASN 15 1HD2
4 A ASN 15 2HD2
4 A ASN 30 1HD2
4 A ASN 30 2HD2
4 A GLN 32 1HE2
4 A GLN 32 2HE2
4 A GLN 41 1HE2
4 A GLN 41 2HE2
4 A ASN 43 1HD2
4 A ASN 43 2HD2
4 A ASN 58 1HD2
4 A ASN 58 2HD2
4 A GLN 62 1HE2
4 A GLN 62 2HE2
4 A GLN 92 1HE2
4 A GLN 92 2HE2
4 A ASN 106 1HD2
4 A ASN 106 2HD2
5 A ASN 3 1HD2
5 A ASN 3 2HD2
5 A GLN 14 1HE2
5 A GLN 14 2HE2
5 A ASN 15 1HD2
5 A ASN 15 2HD2
5 A ASN 30 1HD2
5 A ASN 30 2HD2
5 A GLN 32 1HE2
5 A GLN 32 2HE2
5 A GLN 41 1HE2
5 A GLN 41 2HE2
5 A ASN 43 1HD2
5 A ASN 43 2HD2
5 A ASN 58 1HD2
5 A ASN 58 2HD2
5 A GLN 62 1HE2
5 A GLN 62 2HE2
5 A GLN 92 1HE2
5 A GLN 92 2HE2
5 A ASN 106 1HD2
5 A ASN 106 2HD2
6 A ASN 3 1HD2
6 A ASN 3 2HD2
6 A GLN 14 1HE2
6 A GLN 14 2HE2
6 A ASN 15 1HD2
6 A ASN 15 2HD2
6 A ASN 30 1HD2
6 A ASN 30 2HD2
6 A GLN 32 1HE2
6 A GLN 32 2HE2
6 A GLN 41 1HE2
6 A GLN 41 2HE2
6 A ASN 43 1HD2
6 A ASN 43 2HD2
6 A ASN 58 1HD2
6 A ASN 58 2HD2
6 A GLN 62 1HE2
6 A GLN 62 2HE2
6 A GLN 92 1HE2
6 A GLN 92 2HE2
6 A ASN 106 1HD2
6 A ASN 106 2HD2
7 A ASN 3 1HD2
7 A ASN 3 2HD2
7 A GLN 14 1HE2
7 A GLN 14 2HE2
7 A ASN 15 1HD2
7 A ASN 15 2HD2
7 A ASN 30 1HD2
7 A ASN 30 2HD2
7 A GLN 32 1HE2
7 A GLN 32 2HE2
7 A GLN 41 1HE2
7 A GLN 41 2HE2
7 A ASN 43 1HD2
7 A ASN 43 2HD2
7 A ASN 58 1HD2
7 A ASN 58 2HD2
7 A GLN 62 1HE2
7 A GLN 62 2HE2
7 A GLN 92 1HE2
7 A GLN 92 2HE2
7 A ASN 106 1HD2
7 A ASN 106 2HD2
8 A ASN 3 1HD2
8 A ASN 3 2HD2
8 A GLN 14 1HE2
8 A GLN 14 2HE2
8 A ASN 15 1HD2
8 A ASN 15 2HD2
8 A ASN 30 1HD2
8 A ASN 30 2HD2
8 A GLN 32 1HE2
8 A GLN 32 2HE2
8 A GLN 41 1HE2
8 A GLN 41 2HE2
8 A ASN 43 1HD2
8 A ASN 43 2HD2
8 A ASN 58 1HD2
8 A ASN 58 2HD2
8 A GLN 62 1HE2
8 A GLN 62 2HE2
8 A GLN 92 1HE2
8 A GLN 92 2HE2
8 A ASN 106 1HD2
8 A ASN 106 2HD2
9 A ASN 3 1HD2
9 A ASN 3 2HD2
9 A GLN 14 1HE2
9 A GLN 14 2HE2
9 A ASN 15 1HD2
9 A ASN 15 2HD2
9 A ASN 30 1HD2
9 A ASN 30 2HD2
9 A GLN 32 1HE2
9 A GLN 32 2HE2
9 A GLN 41 1HE2
9 A GLN 41 2HE2
9 A ASN 43 1HD2
9 A ASN 43 2HD2
9 A ASN 58 1HD2
9 A ASN 58 2HD2
9 A GLN 62 1HE2
9 A GLN 62 2HE2
9 A GLN 92 1HE2
9 A GLN 92 2HE2
9 A ASN 106 1HD2
9 A ASN 106 2HD2
10 A ASN 3 1HD2
10 A ASN 3 2HD2
10 A GLN 14 1HE2
10 A GLN 14 2HE2
10 A ASN 15 1HD2
10 A ASN 15 2HD2
10 A ASN 30 1HD2
10 A ASN 30 2HD2
10 A GLN 32 1HE2
10 A GLN 32 2HE2
10 A GLN 41 1HE2
10 A GLN 41 2HE2
10 A ASN 43 1HD2
10 A ASN 43 2HD2
10 A ASN 58 1HD2
10 A ASN 58 2HD2
10 A GLN 62 1HE2
10 A GLN 62 2HE2
10 A GLN 92 1HE2
10 A GLN 92 2HE2
10 A ASN 106 1HD2
10 A ASN 106 2HD2
11 A ASN 3 1HD2
11 A ASN 3 2HD2
11 A GLN 14 1HE2
11 A GLN 14 2HE2
11 A ASN 15 1HD2
11 A ASN 15 2HD2
11 A ASN 30 1HD2
11 A ASN 30 2HD2
11 A GLN 32 1HE2
11 A GLN 32 2HE2
11 A GLN 41 1HE2
11 A GLN 41 2HE2
11 A ASN 43 1HD2
11 A ASN 43 2HD2
11 A ASN 58 1HD2
11 A ASN 58 2HD2
11 A GLN 62 1HE2
11 A GLN 62 2HE2
11 A GLN 92 1HE2
11 A GLN 92 2HE2
11 A ASN 106 1HD2
11 A ASN 106 2HD2
12 A ASN 3 1HD2
12 A ASN 3 2HD2
12 A GLN 14 1HE2
12 A GLN 14 2HE2
12 A ASN 15 1HD2
12 A ASN 15 2HD2
12 A ASN 30 1HD2
12 A ASN 30 2HD2
12 A GLN 32 1HE2
12 A GLN 32 2HE2
12 A GLN 41 1HE2
12 A GLN 41 2HE2
12 A ASN 43 1HD2
12 A ASN 43 2HD2
12 A ASN 58 1HD2
12 A ASN 58 2HD2
12 A GLN 62 1HE2
12 A GLN 62 2HE2
12 A GLN 92 1HE2
12 A GLN 92 2HE2
12 A ASN 106 1HD2
12 A ASN 106 2HD2
13 A ASN 3 1HD2
13 A ASN 3 2HD2
13 A GLN 14 1HE2
13 A GLN 14 2HE2
13 A ASN 15 1HD2
13 A ASN 15 2HD2
13 A ASN 30 1HD2
13 A ASN 30 2HD2
13 A GLN 32 1HE2
13 A GLN 32 2HE2
13 A GLN 41 1HE2
13 A GLN 41 2HE2
13 A ASN 43 1HD2
13 A ASN 43 2HD2
13 A ASN 58 1HD2
13 A ASN 58 2HD2
13 A GLN 62 1HE2
13 A GLN 62 2HE2
13 A GLN 92 1HE2
13 A GLN 92 2HE2
13 A ASN 106 1HD2
13 A ASN 106 2HD2
14 A ASN 3 1HD2
14 A ASN 3 2HD2
14 A GLN 14 1HE2
14 A GLN 14 2HE2
14 A ASN 15 1HD2
14 A ASN 15 2HD2
14 A ASN 30 1HD2
14 A ASN 30 2HD2
14 A GLN 32 1HE2
14 A GLN 32 2HE2
14 A GLN 41 1HE2
14 A GLN 41 2HE2
14 A ASN 43 1HD2
14 A ASN 43 2HD2
14 A ASN 58 1HD2
14 A ASN 58 2HD2
14 A GLN 62 1HE2
14 A GLN 62 2HE2
14 A GLN 92 1HE2
14 A GLN 92 2HE2
14 A ASN 106 1HD2
14 A ASN 106 2HD2
15 A ASN 3 1HD2
15 A ASN 3 2HD2
15 A GLN 14 1HE2
15 A GLN 14 2HE2
15 A ASN 15 1HD2
15 A ASN 15 2HD2
15 A ASN 30 1HD2
15 A ASN 30 2HD2
15 A GLN 32 1HE2
15 A GLN 32 2HE2
15 A GLN 41 1HE2
15 A GLN 41 2HE2
15 A ASN 43 1HD2
15 A ASN 43 2HD2
15 A ASN 58 1HD2
15 A ASN 58 2HD2
15 A GLN 62 1HE2
15 A GLN 62 2HE2
15 A GLN 92 1HE2
15 A GLN 92 2HE2
15 A ASN 106 1HD2
15 A ASN 106 2HD2
16 A ASN 3 1HD2
16 A ASN 3 2HD2
16 A GLN 14 1HE2
16 A GLN 14 2HE2
16 A ASN 15 1HD2
16 A ASN 15 2HD2
16 A ASN 30 1HD2
16 A ASN 30 2HD2
16 A GLN 32 1HE2
16 A GLN 32 2HE2
16 A GLN 41 1HE2
16 A GLN 41 2HE2
16 A ASN 43 1HD2
16 A ASN 43 2HD2
16 A ASN 58 1HD2
16 A ASN 58 2HD2
16 A GLN 62 1HE2
16 A GLN 62 2HE2
16 A GLN 92 1HE2
16 A GLN 92 2HE2
16 A ASN 106 1HD2
16 A ASN 106 2HD2
17 A ASN 3 1HD2
17 A ASN 3 2HD2
17 A GLN 14 1HE2
17 A GLN 14 2HE2
17 A ASN 15 1HD2
17 A ASN 15 2HD2
17 A ASN 30 1HD2
17 A ASN 30 2HD2
17 A GLN 32 1HE2
17 A GLN 32 2HE2
17 A GLN 41 1HE2
17 A GLN 41 2HE2
17 A ASN 43 1HD2
17 A ASN 43 2HD2
17 A ASN 58 1HD2
17 A ASN 58 2HD2
17 A GLN 62 1HE2
17 A GLN 62 2HE2
17 A GLN 92 1HE2
17 A GLN 92 2HE2
17 A ASN 106 1HD2
17 A ASN 106 2HD2
18 A ASN 3 1HD2
18 A ASN 3 2HD2
18 A GLN 14 1HE2
18 A GLN 14 2HE2
18 A ASN 15 1HD2
18 A ASN 15 2HD2
18 A ASN 30 1HD2
18 A ASN 30 2HD2
18 A GLN 32 1HE2
18 A GLN 32 2HE2
18 A GLN 41 1HE2
18 A GLN 41 2HE2
18 A ASN 43 1HD2
18 A ASN 43 2HD2
18 A ASN 58 1HD2
18 A ASN 58 2HD2
18 A GLN 62 1HE2
18 A GLN 62 2HE2
18 A GLN 92 1HE2
18 A GLN 92 2HE2
18 A ASN 106 1HD2
18 A ASN 106 2HD2
19 A ASN 3 1HD2
19 A ASN 3 2HD2
19 A GLN 14 1HE2
19 A GLN 14 2HE2
19 A ASN 15 1HD2
19 A ASN 15 2HD2
19 A ASN 30 1HD2
19 A ASN 30 2HD2
19 A GLN 32 1HE2
19 A GLN 32 2HE2
19 A GLN 41 1HE2
19 A GLN 41 2HE2
19 A ASN 43 1HD2
19 A ASN 43 2HD2
19 A ASN 58 1HD2
19 A ASN 58 2HD2
19 A GLN 62 1HE2
19 A GLN 62 2HE2
19 A GLN 92 1HE2
19 A GLN 92 2HE2
19 A ASN 106 1HD2
19 A ASN 106 2HD2
20 A ASN 3 1HD2
20 A ASN 3 2HD2
20 A GLN 14 1HE2
20 A GLN 14 2HE2
20 A ASN 15 1HD2
20 A ASN 15 2HD2
20 A ASN 30 1HD2
20 A ASN 30 2HD2
20 A GLN 32 1HE2
20 A GLN 32 2HE2
20 A GLN 41 1HE2
20 A GLN 41 2HE2
20 A ASN 43 1HD2
20 A ASN 43 2HD2
20 A ASN 58 1HD2
20 A ASN 58 2HD2
20 A GLN 62 1HE2
20 A GLN 62 2HE2
20 A GLN 92 1HE2
20 A GLN 92 2HE2
20 A ASN 106 1HD2
20 A ASN 106 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 6) HD2
GLU( 1 A 7) HE2
GLU( 1 A 21) HE2
HIS( 1 A 27) HD1
GLU( 1 A 31) HE2
GLU( 1 A 46) HE2
ASP( 1 A 48) HD2
GLU( 1 A 50) HE2
GLU( 1 A 56) HE2
ASP( 1 A 57) HD2
ASP( 1 A 61) HD2
ASP( 1 A 75) HD2
HIS( 1 A 82) HD1
GLU( 1 A 87) HE2
ASP( 1 A 94) HD2
ASP( 1 A 97) HD2
ASP( 1 A 99) HD2
ASP( 1 A 101) HD2
GLU( 1 A 108) HE2
HIS( 1 A 109) HD1
HIS( 1 A 110) HD1
HIS( 1 A 111) HE2
HIS( 1 A 112) HE2
HIS( 1 A 113) HE2
HIS( 1 A 114) HD1
ASP( 2 A 6) HD2
GLU( 2 A 7) HE2
GLU( 2 A 21) HE2
HIS( 2 A 27) HD1
GLU( 2 A 31) HE2
GLU( 2 A 46) HE2
ASP( 2 A 48) HD2
GLU( 2 A 50) HE2
GLU( 2 A 56) HE2
ASP( 2 A 57) HD2
ASP( 2 A 61) HD2
ASP( 2 A 75) HD2
HIS( 2 A 82) HD1
GLU( 2 A 87) HE2
ASP( 2 A 94) HD2
ASP( 2 A 97) HD2
ASP( 2 A 99) HD2
ASP( 2 A 101) HD2
GLU( 2 A 108) HE2
HIS( 2 A 109) HE2
HIS( 2 A 110) HE2
HIS( 2 A 111) HE2
HIS( 2 A 112) HD1
HIS( 2 A 113) HD1
HIS( 2 A 114) HD1
ASP( 3 A 6) HD2
GLU( 3 A 7) HE2
GLU( 3 A 21) HE2
HIS( 3 A 27) HD1
GLU( 3 A 31) HE2
GLU( 3 A 46) HE2
ASP( 3 A 48) HD2
GLU( 3 A 50) HE2
GLU( 3 A 56) HE2
ASP( 3 A 57) HD2
ASP( 3 A 61) HD2
ASP( 3 A 75) HD2
HIS( 3 A 82) HD1
GLU( 3 A 87) HE2
ASP( 3 A 94) HD2
ASP( 3 A 97) HD2
ASP( 3 A 99) HD2
ASP( 3 A 101) HD2
GLU( 3 A 108) HE2
HIS( 3 A 109) HD1
HIS( 3 A 110) HE2
HIS( 3 A 111) HE2
HIS( 3 A 112) HD1
HIS( 3 A 113) HE2
HIS( 3 A 114) HD1
ASP( 4 A 6) HD2
GLU( 4 A 7) HE2
GLU( 4 A 21) HE2
HIS( 4 A 27) HD1
GLU( 4 A 31) HE2
GLU( 4 A 46) HE2
ASP( 4 A 48) HD2
GLU( 4 A 50) HE2
GLU( 4 A 56) HE2
ASP( 4 A 57) HD2
ASP( 4 A 61) HD2
ASP( 4 A 75) HD2
HIS( 4 A 82) HD1
GLU( 4 A 87) HE2
ASP( 4 A 94) HD2
ASP( 4 A 97) HD2
ASP( 4 A 99) HD2
ASP( 4 A 101) HD2
GLU( 4 A 108) HE2
HIS( 4 A 109) HD1
HIS( 4 A 110) HE2
HIS( 4 A 111) HD1
HIS( 4 A 112) HD1
HIS( 4 A 113) HE2
HIS( 4 A 114) HE2
ASP( 5 A 6) HD2
GLU( 5 A 7) HE2
GLU( 5 A 21) HE2
HIS( 5 A 27) HD1
GLU( 5 A 31) HE2
GLU( 5 A 46) HE2
ASP( 5 A 48) HD2
GLU( 5 A 50) HE2
GLU( 5 A 56) HE2
ASP( 5 A 57) HD2
ASP( 5 A 61) HD2
ASP( 5 A 75) HD2
HIS( 5 A 82) HD1
GLU( 5 A 87) HE2
ASP( 5 A 94) HD2
ASP( 5 A 97) HD2
ASP( 5 A 99) HD2
ASP( 5 A 101) HD2
GLU( 5 A 108) HE2
HIS( 5 A 109) HE2
HIS( 5 A 110) HD1
HIS( 5 A 111) HE2
HIS( 5 A 112) HD1
HIS( 5 A 113) HD1
HIS( 5 A 114) HE2
ASP( 6 A 6) HD2
GLU( 6 A 7) HE2
GLU( 6 A 21) HE2
HIS( 6 A 27) HD1
GLU( 6 A 31) HE2
GLU( 6 A 46) HE2
ASP( 6 A 48) HD2
GLU( 6 A 50) HE2
GLU( 6 A 56) HE2
ASP( 6 A 57) HD2
ASP( 6 A 61) HD2
ASP( 6 A 75) HD2
HIS( 6 A 82) HD1
GLU( 6 A 87) HE2
ASP( 6 A 94) HD2
ASP( 6 A 97) HD2
ASP( 6 A 99) HD2
ASP( 6 A 101) HD2
GLU( 6 A 108) HE2
HIS( 6 A 109) HD1
HIS( 6 A 110) HE2
HIS( 6 A 111) HE2
HIS( 6 A 112) HD1
HIS( 6 A 113) HD1
HIS( 6 A 114) HE2
ASP( 7 A 6) HD2
GLU( 7 A 7) HE2
GLU( 7 A 21) HE2
HIS( 7 A 27) HD1
GLU( 7 A 31) HE2
GLU( 7 A 46) HE2
ASP( 7 A 48) HD2
GLU( 7 A 50) HE2
GLU( 7 A 56) HE2
ASP( 7 A 57) HD2
ASP( 7 A 61) HD2
ASP( 7 A 75) HD2
HIS( 7 A 82) HD1
GLU( 7 A 87) HE2
ASP( 7 A 94) HD2
ASP( 7 A 97) HD2
ASP( 7 A 99) HD2
ASP( 7 A 101) HD2
GLU( 7 A 108) HE2
HIS( 7 A 109) HE2
HIS( 7 A 110) HE2
HIS( 7 A 111) HD1
HIS( 7 A 112) HD1
HIS( 7 A 113) HE2
HIS( 7 A 114) HE2
ASP( 8 A 6) HD2
GLU( 8 A 7) HE2
GLU( 8 A 21) HE2
HIS( 8 A 27) HD1
GLU( 8 A 31) HE2
GLU( 8 A 46) HE2
ASP( 8 A 48) HD2
GLU( 8 A 50) HE2
GLU( 8 A 56) HE2
ASP( 8 A 57) HD2
ASP( 8 A 61) HD2
ASP( 8 A 75) HD2
HIS( 8 A 82) HD1
GLU( 8 A 87) HE2
ASP( 8 A 94) HD2
ASP( 8 A 97) HD2
ASP( 8 A 99) HD2
ASP( 8 A 101) HD2
GLU( 8 A 108) HE2
HIS( 8 A 109) HD1
HIS( 8 A 110) HD1
HIS( 8 A 111) HD1
HIS( 8 A 112) HD1
HIS( 8 A 113) HD1
HIS( 8 A 114) HE2
ASP( 9 A 6) HD2
GLU( 9 A 7) HE2
GLU( 9 A 21) HE2
HIS( 9 A 27) HD1
GLU( 9 A 31) HE2
GLU( 9 A 46) HE2
ASP( 9 A 48) HD2
GLU( 9 A 50) HE2
GLU( 9 A 56) HE2
ASP( 9 A 57) HD2
ASP( 9 A 61) HD2
ASP( 9 A 75) HD2
HIS( 9 A 82) HD1
GLU( 9 A 87) HE2
ASP( 9 A 94) HD2
ASP( 9 A 97) HD2
ASP( 9 A 99) HD2
ASP( 9 A 101) HD2
GLU( 9 A 108) HE2
HIS( 9 A 109) HD1
HIS( 9 A 110) HE2
HIS( 9 A 111) HE2
HIS( 9 A 112) HE2
HIS( 9 A 113) HE2
HIS( 9 A 114) HD1
ASP( 10 A 6) HD2
GLU( 10 A 7) HE2
GLU( 10 A 21) HE2
HIS( 10 A 27) HD1
GLU( 10 A 31) HE2
GLU( 10 A 46) HE2
ASP( 10 A 48) HD2
GLU( 10 A 50) HE2
GLU( 10 A 56) HE2
ASP( 10 A 57) HD2
ASP( 10 A 61) HD2
ASP( 10 A 75) HD2
HIS( 10 A 82) HD1
GLU( 10 A 87) HE2
ASP( 10 A 94) HD2
ASP( 10 A 97) HD2
ASP( 10 A 99) HD2
ASP( 10 A 101) HD2
GLU( 10 A 108) HE2
HIS( 10 A 109) HD1
HIS( 10 A 110) HE2
HIS( 10 A 111) HD1
HIS( 10 A 112) HE2
HIS( 10 A 113) HE2
HIS( 10 A 114) HD1
ASP( 11 A 6) HD2
GLU( 11 A 7) HE2
GLU( 11 A 21) HE2
HIS( 11 A 27) HD1
GLU( 11 A 31) HE2
GLU( 11 A 46) HE2
ASP( 11 A 48) HD2
GLU( 11 A 50) HE2
GLU( 11 A 56) HE2
ASP( 11 A 57) HD2
ASP( 11 A 61) HD2
ASP( 11 A 75) HD2
HIS( 11 A 82) HD1
GLU( 11 A 87) HE2
ASP( 11 A 94) HD2
ASP( 11 A 97) HD2
ASP( 11 A 99) HD2
ASP( 11 A 101) HD2
GLU( 11 A 108) HE2
HIS( 11 A 109) HD1
HIS( 11 A 110) HE2
HIS( 11 A 111) HD1
HIS( 11 A 112) HD1
HIS( 11 A 113) HD1
HIS( 11 A 114) HE2
ASP( 12 A 6) HD2
GLU( 12 A 7) HE2
GLU( 12 A 21) HE2
HIS( 12 A 27) HD1
GLU( 12 A 31) HE2
GLU( 12 A 46) HE2
ASP( 12 A 48) HD2
GLU( 12 A 50) HE2
GLU( 12 A 56) HE2
ASP( 12 A 57) HD2
ASP( 12 A 61) HD2
ASP( 12 A 75) HD2
HIS( 12 A 82) HD1
GLU( 12 A 87) HE2
ASP( 12 A 94) HD2
ASP( 12 A 97) HD2
ASP( 12 A 99) HD2
ASP( 12 A 101) HD2
GLU( 12 A 108) HE2
HIS( 12 A 109) HE2
HIS( 12 A 110) HE2
HIS( 12 A 111) HE2
HIS( 12 A 112) HE2
HIS( 12 A 113) HD1
HIS( 12 A 114) HD1
ASP( 13 A 6) HD2
GLU( 13 A 7) HE2
GLU( 13 A 21) HE2
HIS( 13 A 27) HD1
GLU( 13 A 31) HE2
GLU( 13 A 46) HE2
ASP( 13 A 48) HD2
GLU( 13 A 50) HE2
GLU( 13 A 56) HE2
ASP( 13 A 57) HD2
ASP( 13 A 61) HD2
ASP( 13 A 75) HD2
HIS( 13 A 82) HD1
GLU( 13 A 87) HE2
ASP( 13 A 94) HD2
ASP( 13 A 97) HD2
ASP( 13 A 99) HD2
ASP( 13 A 101) HD2
GLU( 13 A 108) HE2
HIS( 13 A 109) HD1
HIS( 13 A 110) HE2
HIS( 13 A 111) HE2
HIS( 13 A 112) HE2
HIS( 13 A 113) HD1
HIS( 13 A 114) HE2
ASP( 14 A 6) HD2
GLU( 14 A 7) HE2
GLU( 14 A 21) HE2
HIS( 14 A 27) HD1
GLU( 14 A 31) HE2
GLU( 14 A 46) HE2
ASP( 14 A 48) HD2
GLU( 14 A 50) HE2
GLU( 14 A 56) HE2
ASP( 14 A 57) HD2
ASP( 14 A 61) HD2
ASP( 14 A 75) HD2
HIS( 14 A 82) HD1
GLU( 14 A 87) HE2
ASP( 14 A 94) HD2
ASP( 14 A 97) HD2
ASP( 14 A 99) HD2
ASP( 14 A 101) HD2
GLU( 14 A 108) HE2
HIS( 14 A 109) HD1
HIS( 14 A 110) HE2
HIS( 14 A 111) HE2
HIS( 14 A 112) HE2
HIS( 14 A 113) HD1
HIS( 14 A 114) HE2
ASP( 15 A 6) HD2
GLU( 15 A 7) HE2
GLU( 15 A 21) HE2
HIS( 15 A 27) HD1
GLU( 15 A 31) HE2
GLU( 15 A 46) HE2
ASP( 15 A 48) HD2
GLU( 15 A 50) HE2
GLU( 15 A 56) HE2
ASP( 15 A 57) HD2
ASP( 15 A 61) HD2
ASP( 15 A 75) HD2
HIS( 15 A 82) HD1
GLU( 15 A 87) HE2
ASP( 15 A 94) HD2
ASP( 15 A 97) HD2
ASP( 15 A 99) HD2
ASP( 15 A 101) HD2
GLU( 15 A 108) HE2
HIS( 15 A 109) HE2
HIS( 15 A 110) HE2
HIS( 15 A 111) HD1
HIS( 15 A 112) HD1
HIS( 15 A 113) HD1
HIS( 15 A 114) HD1
ASP( 16 A 6) HD2
GLU( 16 A 7) HE2
GLU( 16 A 21) HE2
HIS( 16 A 27) HD1
GLU( 16 A 31) HE2
GLU( 16 A 46) HE2
ASP( 16 A 48) HD2
GLU( 16 A 50) HE2
GLU( 16 A 56) HE2
ASP( 16 A 57) HD2
ASP( 16 A 61) HD2
ASP( 16 A 75) HD2
HIS( 16 A 82) HD1
GLU( 16 A 87) HE2
ASP( 16 A 94) HD2
ASP( 16 A 97) HD2
ASP( 16 A 99) HD2
ASP( 16 A 101) HD2
GLU( 16 A 108) HE2
HIS( 16 A 109) HE2
HIS( 16 A 110) HE2
HIS( 16 A 111) HE2
HIS( 16 A 112) HD1
HIS( 16 A 113) HE2
HIS( 16 A 114) HE2
ASP( 17 A 6) HD2
GLU( 17 A 7) HE2
GLU( 17 A 21) HE2
HIS( 17 A 27) HD1
GLU( 17 A 31) HE2
GLU( 17 A 46) HE2
ASP( 17 A 48) HD2
GLU( 17 A 50) HE2
GLU( 17 A 56) HE2
ASP( 17 A 57) HD2
ASP( 17 A 61) HD2
ASP( 17 A 75) HD2
HIS( 17 A 82) HD1
GLU( 17 A 87) HE2
ASP( 17 A 94) HD2
ASP( 17 A 97) HD2
ASP( 17 A 99) HD2
ASP( 17 A 101) HD2
GLU( 17 A 108) HE2
HIS( 17 A 109) HE2
HIS( 17 A 110) HD1
HIS( 17 A 111) HE2
HIS( 17 A 112) HE2
HIS( 17 A 113) HD1
HIS( 17 A 114) HD1
ASP( 18 A 6) HD2
GLU( 18 A 7) HE2
GLU( 18 A 21) HE2
HIS( 18 A 27) HD1
GLU( 18 A 31) HE2
GLU( 18 A 46) HE2
ASP( 18 A 48) HD2
GLU( 18 A 50) HE2
GLU( 18 A 56) HE2
ASP( 18 A 57) HD2
ASP( 18 A 61) HD2
ASP( 18 A 75) HD2
HIS( 18 A 82) HD1
GLU( 18 A 87) HE2
ASP( 18 A 94) HD2
ASP( 18 A 97) HD2
ASP( 18 A 99) HD2
ASP( 18 A 101) HD2
GLU( 18 A 108) HE2
HIS( 18 A 109) HE2
HIS( 18 A 110) HD1
HIS( 18 A 111) HE2
HIS( 18 A 112) HE2
HIS( 18 A 113) HD1
HIS( 18 A 114) HD1
ASP( 19 A 6) HD2
GLU( 19 A 7) HE2
GLU( 19 A 21) HE2
HIS( 19 A 27) HD1
GLU( 19 A 31) HE2
GLU( 19 A 46) HE2
ASP( 19 A 48) HD2
GLU( 19 A 50) HE2
GLU( 19 A 56) HE2
ASP( 19 A 57) HD2
ASP( 19 A 61) HD2
ASP( 19 A 75) HD2
HIS( 19 A 82) HD1
GLU( 19 A 87) HE2
ASP( 19 A 94) HD2
ASP( 19 A 97) HD2
ASP( 19 A 99) HD2
ASP( 19 A 101) HD2
GLU( 19 A 108) HE2
HIS( 19 A 109) HD1
HIS( 19 A 110) HE2
HIS( 19 A 111) HD1
HIS( 19 A 112) HD1
HIS( 19 A 113) HD1
HIS( 19 A 114) HD1
ASP( 20 A 6) HD2
GLU( 20 A 7) HE2
GLU( 20 A 21) HE2
HIS( 20 A 27) HD1
GLU( 20 A 31) HE2
GLU( 20 A 46) HE2
ASP( 20 A 48) HD2
GLU( 20 A 50) HE2
GLU( 20 A 56) HE2
ASP( 20 A 57) HD2
ASP( 20 A 61) HD2
ASP( 20 A 75) HD2
HIS( 20 A 82) HD1
GLU( 20 A 87) HE2
ASP( 20 A 94) HD2
ASP( 20 A 97) HD2
ASP( 20 A 99) HD2
ASP( 20 A 101) HD2
GLU( 20 A 108) HE2
HIS( 20 A 109) HE2
HIS( 20 A 110) HE2
HIS( 20 A 111) HD1
HIS( 20 A 112) HE2
HIS( 20 A 113) HE2
HIS( 20 A 114) HD1
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 114) O2
HIS( 2 A 114) O2
HIS( 3 A 114) O2
HIS( 4 A 114) O2
HIS( 5 A 114) O2
HIS( 6 A 114) O2
HIS( 7 A 114) O2
HIS( 8 A 114) O2
HIS( 9 A 114) O2
HIS( 10 A 114) O2
HIS( 11 A 114) O2
HIS( 12 A 114) O2
HIS( 13 A 114) O2
HIS( 14 A 114) O2
HIS( 15 A 114) O2
HIS( 16 A 114) O2
HIS( 17 A 114) O2
HIS( 18 A 114) O2
HIS( 19 A 114) O2
HIS( 20 A 114) O2
LKR112_R3Cons_em_bcr3.pdb: Missing KEYWDS records
LKR112_R3Cons_em_bcr3.pdb: Missing TITLE record