Detailed results of HR1958_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 893
# INTRA-RESIDUE RESTRAINTS (I=J) : 2
# SEQUENTIAL RESTRAINTS (I-J)=1 : 129
# BACKBONE-BACKBONE : 99
# BACKBONE-SIDE CHAIN : 6
# SIDE CHAIN-SIDE CHAIN : 24
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 121
# BACKBONE-BACKBONE : 21
# BACKBONE-SIDE CHAIN : 13
# SIDE CHAIN-SIDE CHAIN : 87
# LONG RANGE RESTRAINTS (I-J)>=5 : 641
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 893
# 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
ARG 2 0 2.5 0.0 0.0 2.5 0.0
LYS 3 0 2.5 0.0 0.0 2.5 0.0
ILE 4 0 7.5 1.0 2.5 4.0 0.0
ASP 5 0 5.0 1.5 2.0 1.5 0.0
LEU 6 0 17.0 0.5 2.5 14.0 0.0
CYS 7 0 7.0 0.0 0.5 6.5 0.0
LEU 8 0 12.0 0.5 7.5 4.0 0.0
SER 9 0 5.0 0.5 0.5 4.0 0.0
SER 10 0 2.5 0.0 2.5 0.0 0.0
GLU 11 0 8.0 0.5 6.5 1.0 0.0
GLY 12 0 1.5 1.0 0.5 0.0 0.0
SER 13 0 8.0 1.0 2.0 5.0 0.0
GLU 14 0 4.5 1.0 0.0 3.5 0.0
VAL 15 0 13.0 1.0 0.5 11.5 0.0
ILE 16 0 11.0 0.5 0.0 10.5 0.0
LEU 17 0 4.5 0.5 0.0 4.0 0.0
ALA 18 0 7.5 0.5 1.0 6.0 0.0
THR 19 0 1.5 0.0 0.0 1.5 0.0
SER 20 0 3.5 0.0 0.5 3.0 0.0
SER 21 0 1.5 0.0 0.0 1.5 0.0
ASP 22 0 2.5 0.5 0.5 1.5 0.0
GLU 23 0 1.5 1.0 0.5 0.0 0.0
LYS 24 0 1.0 1.0 0.0 0.0 0.0
HIS 25 0 2.0 0.5 0.5 1.0 0.0
PRO 26 0 1.5 0.0 1.0 0.5 0.0
PRO 27 0 10.5 0.0 2.5 8.0 0.0
GLU 28 0 2.0 0.5 1.5 0.0 0.0
ASN 29 0 1.5 1.0 0.5 0.0 0.0
ILE 30 0 13.0 1.0 2.5 9.5 0.0
ILE 31 0 12.5 1.0 1.0 10.5 0.0
ASP 32 0 2.5 1.0 0.5 1.0 0.0
GLY 33 0 2.0 1.0 0.0 1.0 0.0
ASN 34 0 0.5 0.5 0.0 0.0 0.0
PRO 35 0 0.0 0.0 0.0 0.0 0.0
GLU 36 0 0.0 0.0 0.0 0.0 0.0
THR 37 0 0.5 0.5 0.0 0.0 0.0
PHE 38 0 3.0 1.0 1.5 0.5 0.0
TRP 39 1 14.5 1.0 1.5 12.0 0.0
THR 40 0 6.5 1.0 1.5 4.0 0.0
THR 41 0 5.0 0.5 2.0 2.5 0.0
THR 42 0 2.0 0.5 0.0 1.5 0.0
GLY 43 0 1.5 1.0 0.5 0.0 0.0
MET 44 0 1.0 1.0 0.0 0.0 0.0
PHE 45 0 6.5 1.5 1.0 4.0 0.0
PRO 46 0 5.0 1.0 0.0 4.0 0.0
GLN 47 0 3.0 0.5 1.0 1.5 0.0
GLU 48 0 4.0 1.0 0.0 3.0 0.0
PHE 49 0 13.5 1.0 0.5 12.0 0.0
ILE 50 0 16.0 1.0 0.5 14.5 0.0
ILE 51 0 18.5 1.0 0.5 17.0 0.0
CYS 52 0 6.0 1.0 0.5 4.5 0.0
PHE 53 0 15.0 1.0 2.5 11.5 0.0
HIS 54 0 4.0 1.5 0.0 2.5 0.0
LYS 55 0 2.0 1.5 0.5 0.0 0.0
HIS 56 0 5.0 1.0 0.0 4.0 0.0
VAL 57 0 14.0 1.0 4.5 8.5 0.0
ARG 58 0 4.0 1.0 0.0 3.0 0.0
ILE 59 0 20.5 1.5 4.5 14.5 0.0
GLU 60 0 4.0 1.5 0.0 2.5 0.0
ARG 61 0 7.0 1.0 1.0 5.0 0.0
LEU 62 0 22.0 1.0 4.0 17.0 0.0
VAL 63 0 10.5 1.0 0.5 9.0 0.0
ILE 64 0 15.0 1.5 1.5 12.0 0.0
GLN 65 0 10.0 1.0 0.0 9.0 0.0
SER 66 0 0.0 0.0 0.0 0.0 0.0
TYR 67 0 5.0 0.5 0.0 4.5 0.0
PHE 68 0 5.5 0.5 0.0 5.0 0.0
VAL 69 0 7.0 0.5 1.0 5.5 0.0
GLN 70 0 4.5 1.0 0.0 3.5 0.0
THR 71 0 5.5 1.0 0.0 4.5 0.0
LEU 72 0 11.5 1.0 1.0 9.5 0.0
LYS 73 0 7.5 1.0 0.0 6.5 0.0
ILE 74 0 16.0 1.0 0.0 15.0 0.0
GLU 75 0 5.5 1.0 0.0 4.5 0.0
LYS 76 0 8.0 1.0 0.0 7.0 0.0
SER 77 0 6.0 1.0 1.0 4.0 0.0
THR 78 0 8.5 1.0 0.0 7.5 0.0
SER 79 0 5.5 0.5 3.5 1.5 0.0
LYS 80 0 1.5 0.0 0.0 1.5 0.0
GLU 81 0 5.5 0.5 4.5 0.5 0.0
PRO 82 0 8.0 2.0 0.5 5.5 0.0
VAL 83 0 7.0 3.0 4.0 0.0 0.0
ASP 84 0 2.5 1.5 0.0 1.0 0.0
PHE 85 0 5.0 1.0 0.5 3.5 0.0
GLU 86 0 3.5 1.0 0.0 2.5 0.0
GLN 87 0 1.5 0.5 0.0 1.0 0.0
TRP 88 1 15.5 4.0 0.0 11.5 0.0
ILE 89 0 14.5 4.0 0.5 10.0 0.0
GLU 90 0 2.5 1.0 0.0 1.5 0.0
LYS 91 0 4.5 1.0 0.5 3.0 0.0
ASP 92 0 3.0 1.0 0.0 2.0 0.0
LEU 93 0 3.0 1.0 0.0 2.0 0.0
VAL 94 0 3.5 1.0 0.0 2.5 0.0
HIS 95 0 1.5 1.5 0.0 0.0 0.0
THR 96 0 5.5 2.0 3.5 0.0 0.0
GLU 97 0 2.0 1.5 0.5 0.0 0.0
GLY 98 0 1.0 1.0 0.0 0.0 0.0
GLN 99 0 5.5 1.0 4.0 0.5 0.0
LEU 100 0 7.0 1.0 0.5 5.5 0.0
GLN 101 0 1.5 1.0 0.0 0.5 0.0
ASN 102 0 6.5 1.0 0.5 5.0 0.0
GLU 103 0 3.5 1.0 0.0 2.5 0.0
GLU 104 0 4.0 1.0 0.0 3.0 0.0
ILE 105 0 12.5 1.0 1.5 10.0 0.0
VAL 106 0 3.0 1.5 0.5 1.0 0.0
ALA 107 0 13.5 2.0 1.5 10.0 0.0
HIS 108 0 6.0 1.5 0.5 4.0 0.0
GLY 109 0 4.5 0.5 0.0 4.0 0.0
SER 110 0 4.0 0.5 0.0 3.5 0.0
ALA 111 0 8.0 1.0 1.5 5.5 0.0
THR 112 0 9.5 1.0 0.0 8.5 0.0
TYR 113 0 10.5 1.0 0.5 9.0 0.0
LEU 114 0 13.0 1.0 2.0 10.0 0.0
ARG 115 0 6.0 0.5 1.5 4.0 0.0
PHE 116 0 23.0 0.0 1.0 22.0 0.0
ILE 117 0 10.0 0.5 1.5 8.0 0.0
ILE 118 0 12.5 1.0 1.5 10.0 0.0
VAL 119 0 7.5 2.0 0.0 5.5 0.0
SER 120 0 4.0 2.0 0.5 1.5 0.0
ALA 121 0 7.5 0.5 2.5 4.5 0.0
PHE 122 0 7.5 0.5 0.0 7.0 0.0
ASP 123 0 3.5 0.5 2.5 0.5 0.0
HIS 124 0 1.0 1.0 0.0 0.0 0.0
PHE 125 0 3.0 1.0 2.0 0.0 0.0
ALA 126 0 6.0 0.5 0.0 5.5 0.0
SER 127 0 4.0 1.0 0.0 3.0 0.0
VAL 128 0 8.0 0.5 1.5 6.0 0.0
HIS 129 0 0.5 0.5 0.0 0.0 0.0
SER 130 0 5.5 1.5 1.5 2.5 0.0
VAL 131 0 9.0 1.5 0.0 7.5 0.0
SER 132 0 7.0 1.0 0.0 6.0 0.0
ALA 133 0 11.5 1.0 0.0 10.5 0.0
GLU 134 0 5.5 1.0 0.0 4.5 0.0
GLY 135 0 7.5 1.5 0.0 6.0 0.0
THR 136 0 9.0 1.0 0.0 8.0 0.0
VAL 137 0 4.5 0.5 0.5 3.5 0.0
VAL 138 0 5.5 1.0 0.0 4.5 0.0
SER 139 0 3.0 1.0 0.0 2.0 0.0
ASN 140 0 1.0 0.5 0.5 0.0 0.0
LEU 141 0 0.5 0.0 0.0 0.5 0.0
SER 142 0 0.0 0.0 0.0 0.0 0.0
SER 143 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 2 891.0 129.0 121.0 641.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 893.0
List of conformationally-resticting NOE constraints
assign ((resid 2 and name HA )) ( (resid 136 and name HB )) 1.80 0.00 3.20
assign ((resid 2 and name HA )) ( (resid 136 and name HG2# )) 1.80 0.00 4.20
assign ((resid 2 and name HB# )) ( (resid 136 and name HB )) 1.80 0.00 4.20
assign ((resid 2 and name HG# )) ( (resid 136 and name HG2# )) 1.80 0.00 5.20
assign ((resid 2 and name HN )) ( (resid 136 and name HG2# )) 1.80 0.00 4.20
assign ((resid 3 and name HA )) ( (resid 136 and name HG2# )) 1.80 0.00 4.20
assign ((resid 3 and name HB# )) ( (resid 135 and name HN )) 1.80 0.00 4.20
assign ((resid 3 and name HG# )) ( (resid 135 and name HN )) 1.80 0.00 4.20
assign ((resid 3 and name HN )) ( (resid 135 and name HN )) 1.80 0.00 3.20
assign ((resid 3 and name HN )) ( (resid 136 and name HG2# )) 1.80 0.00 4.20
assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 1.80 0.00 1.10
assign ((resid 4 and name HB )) ( (resid 6 and name HD2# )) 1.80 0.00 4.20
assign ((resid 4 and name HD1# )) ( (resid 11 and name HG# )) 1.80 0.00 4.20
assign ((resid 4 and name HD1# )) ( (resid 136 and name HA )) 1.80 0.00 4.20
assign ((resid 4 and name HG2# )) ( (resid 11 and name HG# )) 1.80 0.00 5.20
assign ((resid 4 and name HG2# )) ( (resid 134 and name HA )) 1.80 0.00 4.20
assign ((resid 4 and name HG2# )) ( (resid 135 and name HN )) 1.80 0.00 4.20
assign ((resid 4 and name HG2# )) ( (resid 136 and name HA )) 1.80 0.00 4.20
assign ((resid 4 and name HG2# )) ( (resid 136 and name HG2# )) 1.80 0.00 4.20
assign ((resid 4 and name HG2# )) ( (resid 5 and name HA )) 1.80 0.00 4.20
assign ((resid 4 and name HG2# )) ( (resid 6 and name HA )) 1.80 0.00 4.20
assign ((resid 4 and name HG2# )) ( (resid 6 and name HD1# )) 1.80 0.00 5.20
assign ((resid 4 and name HG2# )) ( (resid 6 and name HD2# )) 1.80 0.00 5.20
assign ((resid 4 and name HG2# )) ( (resid 6 and name HG )) 1.80 0.00 4.20
assign ((resid 4 and name HN )) ( (resid 135 and name HN )) 1.80 0.00 3.20
assign ((resid 5 and name HA )) ( (resid 132 and name HB# )) 1.80 0.00 4.20
assign ((resid 5 and name HA )) ( (resid 134 and name HA )) 1.80 0.00 3.20
assign ((resid 5 and name HA )) ( (resid 134 and name HG# )) 1.80 0.00 4.20
assign ((resid 5 and name HA )) ( (resid 6 and name HN )) 1.80 0.00 1.70
assign ((resid 5 and name HA )) ( (resid 7 and name HN )) 1.80 0.00 3.20
assign ((resid 5 and name HA )) ( (resid 8 and name HD1# )) 1.80 0.00 4.20
assign ((resid 5 and name HB# )) ( (resid 8 and name HD2# )) 1.80 0.00 5.20
assign ((resid 5 and name HB# )) ( (resid 8 and name HG )) 1.80 0.00 4.20
assign ((resid 6 and name HA )) ( (resid 133 and name HN )) 1.80 0.00 3.20
assign ((resid 6 and name HD1# )) ( (resid 133 and name HB# )) 1.80 0.00 5.20
assign ((resid 6 and name HD1# )) ( (resid 134 and name HA )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 134 and name HG# )) 1.80 0.00 5.20
assign ((resid 6 and name HD1# )) ( (resid 135 and name HA1 )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 135 and name HA2 )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 135 and name HN )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 136 and name HA )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 136 and name HG2# )) 1.80 0.00 5.20
assign ((resid 6 and name HD1# )) ( (resid 136 and name HN )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 137 and name HA )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 137 and name HG## )) 1.80 0.00 6.20
assign ((resid 6 and name HD1# )) ( (resid 53 and name HD# )) 1.80 0.00 6.20
assign ((resid 6 and name HD1# )) ( (resid 53 and name HE# )) 1.80 0.00 6.20
assign ((resid 6 and name HD1# )) ( (resid 57 and name HB )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 57 and name HG1# )) 1.80 0.00 5.20
assign ((resid 6 and name HD1# )) ( (resid 57 and name HG2# )) 1.80 0.00 5.20
assign ((resid 6 and name HD1# )) ( (resid 59 and name HA )) 1.80 0.00 4.20
assign ((resid 6 and name HD1# )) ( (resid 59 and name HD1# )) 1.80 0.00 5.20
assign ((resid 6 and name HD1# )) ( (resid 59 and name HG1# )) 1.80 0.00 5.20
assign ((resid 6 and name HD1# )) ( (resid 59 and name HG2# )) 1.80 0.00 5.20
assign ((resid 6 and name HD2# )) ( (resid 135 and name HN )) 1.80 0.00 4.20
assign ((resid 6 and name HD2# )) ( (resid 136 and name HN )) 1.80 0.00 4.20
assign ((resid 6 and name HD2# )) ( (resid 53 and name HD# )) 1.80 0.00 6.20
assign ((resid 6 and name HD2# )) ( (resid 57 and name HG2# )) 1.80 0.00 5.20
assign ((resid 6 and name HN )) ( (resid 132 and name HA )) 1.80 0.00 3.20
assign ((resid 6 and name HN )) ( (resid 133 and name HN )) 1.80 0.00 2.20
assign ((resid 6 and name HN )) ( (resid 134 and name HA )) 1.80 0.00 3.20
assign ((resid 7 and name HA )) ( (resid 132 and name HA )) 1.80 0.00 3.20
assign ((resid 7 and name HA )) ( (resid 133 and name HN )) 1.80 0.00 3.20
assign ((resid 7 and name HA )) ( (resid 13 and name HB# )) 1.80 0.00 4.20
assign ((resid 7 and name HA )) ( (resid 31 and name HG2# )) 1.80 0.00 4.20
assign ((resid 7 and name HA )) ( (resid 51 and name HD1# )) 1.80 0.00 4.20
assign ((resid 7 and name HA )) ( (resid 51 and name HG2# )) 1.80 0.00 4.20
assign ((resid 7 and name HB# )) ( (resid 132 and name HA )) 1.80 0.00 4.20
assign ((resid 7 and name HB# )) ( (resid 133 and name HB# )) 1.80 0.00 5.20
assign ((resid 7 and name HB# )) ( (resid 31 and name HG2# )) 1.80 0.00 5.20
assign ((resid 7 and name HB# )) ( (resid 133 and name HN )) 1.80 0.00 4.20
assign ((resid 7 and name HB# )) ( (resid 51 and name HD1# )) 1.80 0.00 5.20
assign ((resid 7 and name HB# )) ( (resid 51 and name HG2# )) 1.80 0.00 5.20
assign ((resid 7 and name HN )) ( (resid 132 and name HA )) 1.80 0.00 3.20
assign ((resid 8 and name HA )) ( (resid 31 and name HA )) 1.80 0.00 3.20
assign ((resid 8 and name HA )) ( (resid 31 and name HB )) 1.80 0.00 3.20
assign ((resid 8 and name HA )) ( (resid 31 and name HG2# )) 1.80 0.00 4.20
assign ((resid 8 and name HA )) ( (resid 32 and name HN )) 1.80 0.00 3.20
assign ((resid 8 and name HA )) ( (resid 9 and name HN )) 1.80 0.00 1.70
assign ((resid 8 and name HB# )) ( (resid 10 and name HN )) 1.80 0.00 4.20
assign ((resid 8 and name HB# )) ( (resid 11 and name HN )) 1.80 0.00 4.20
assign ((resid 8 and name HD1# )) ( (resid 10 and name HN )) 1.80 0.00 4.20
assign ((resid 8 and name HD1# )) ( (resid 11 and name HB# )) 1.80 0.00 5.20
assign ((resid 8 and name HD1# )) ( (resid 11 and name HG# )) 1.80 0.00 5.20
assign ((resid 8 and name HD1# )) ( (resid 11 and name HN )) 1.80 0.00 4.20
assign ((resid 8 and name HD2# )) ( (resid 10 and name HN )) 1.80 0.00 4.20
assign ((resid 8 and name HD2# )) ( (resid 11 and name HB# )) 1.80 0.00 5.20
assign ((resid 8 and name HD2# )) ( (resid 11 and name HG# )) 1.80 0.00 5.20
assign ((resid 8 and name HD2# )) ( (resid 11 and name HN )) 1.80 0.00 4.20
assign ((resid 8 and name HD2# )) ( (resid 31 and name HA )) 1.80 0.00 4.20
assign ((resid 8 and name HD2# )) ( (resid 31 and name HB )) 1.80 0.00 4.20
assign ((resid 8 and name HD2# )) ( (resid 33 and name HA# )) 1.80 0.00 5.20
assign ((resid 8 and name HD2# )) ( (resid 33 and name HN )) 1.80 0.00 4.20
assign ((resid 8 and name HN )) ( (resid 10 and name HN )) 1.80 0.00 3.20
assign ((resid 8 and name HN )) ( (resid 11 and name HN )) 1.80 0.00 3.20
assign ((resid 9 and name HA )) ( (resid 31 and name HG2# )) 1.80 0.00 4.20
assign ((resid 9 and name HB2 )) ( (resid 31 and name HG2# )) 1.80 0.00 4.20
assign ((resid 9 and name HB# )) ( (resid 31 and name HB )) 1.80 0.00 3.20
assign ((resid 9 and name HB# )) ( (resid 31 and name HG# )) 1.80 0.00 4.20
assign ((resid 9 and name HB# )) ( (resid 31 and name HD1# )) 1.80 0.00 4.20
assign ((resid 9 and name HN )) ( (resid 11 and name HN )) 1.80 0.00 3.20
assign ((resid 9 and name HN )) ( (resid 31 and name HB )) 1.80 0.00 3.20
assign ((resid 9 and name HN )) ( (resid 31 and name HD1# )) 1.80 0.00 4.20
assign ((resid 9 and name HN )) ( (resid 31 and name HG2# )) 1.80 0.00 4.20
assign ((resid 10 and name HN )) ( (resid 12 and name HN )) 1.80 0.00 3.20
assign ((resid 11 and name HA )) ( (resid 13 and name HN )) 1.80 0.00 3.20
assign ((resid 11 and name HB# )) ( (resid 13 and name HN )) 1.80 0.00 4.20
assign ((resid 11 and name HG# )) ( (resid 13 and name HN )) 1.80 0.00 4.20
assign ((resid 11 and name HN )) ( (resid 12 and name HN )) 1.80 0.00 1.70
assign ((resid 11 and name HN )) ( (resid 13 and name HN )) 1.80 0.00 3.20
assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 1.80 0.00 1.70
assign ((resid 13 and name HA )) ( (resid 14 and name HN )) 1.80 0.00 1.10
assign ((resid 13 and name HA )) ( (resid 51 and name HG2# )) 1.80 0.00 4.20
assign ((resid 13 and name HA )) ( (resid 53 and name HA )) 1.80 0.00 3.20
assign ((resid 13 and name HA )) ( (resid 54 and name HD2 )) 1.80 0.00 3.20
assign ((resid 13 and name HB# )) ( (resid 31 and name HD1# )) 1.80 0.00 5.20
assign ((resid 13 and name HB# )) ( (resid 51 and name HD1# )) 1.80 0.00 5.20
assign ((resid 13 and name HB# )) ( (resid 51 and name HG2# )) 1.80 0.00 4.20
assign ((resid 13 and name HB# )) ( (resid 31 and name HG2# )) 1.80 0.00 5.20
assign ((resid 13 and name HB# )) ( (resid 53 and name HA )) 1.80 0.00 3.20
assign ((resid 13 and name HN )) ( (resid 31 and name HD1# )) 1.80 0.00 4.20
assign ((resid 14 and name HA )) ( (resid 15 and name HN )) 1.80 0.00 1.10
assign ((resid 14 and name HB# )) ( (resid 54 and name HD2 )) 1.80 0.00 4.20
assign ((resid 14 and name HG# )) ( (resid 54 and name HD2 )) 1.80 0.00 4.20
assign ((resid 14 and name HN )) ( (resid 31 and name HD1# )) 1.80 0.00 4.20
assign ((resid 14 and name HN )) ( (resid 51 and name HG2# )) 1.80 0.00 4.20
assign ((resid 14 and name HN )) ( (resid 52 and name HN )) 1.80 0.00 2.20
assign ((resid 14 and name HN )) ( (resid 53 and name HA )) 1.80 0.00 3.20
assign ((resid 14 and name HN )) ( (resid 54 and name HD2 )) 1.80 0.00 3.20
assign ((resid 15 and name HA )) ( (resid 16 and name HN )) 1.80 0.00 1.70
assign ((resid 15 and name HA )) ( (resid 51 and name HA )) 1.80 0.00 2.20
assign ((resid 15 and name HA )) ( (resid 51 and name HD1# )) 1.80 0.00 4.20
assign ((resid 15 and name HA )) ( (resid 51 and name HG1# )) 1.80 0.00 4.20
assign ((resid 15 and name HA )) ( (resid 51 and name HG2# )) 1.80 0.00 4.20
assign ((resid 15 and name HA )) ( (resid 52 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HB )) ( (resid 30 and name HD1# )) 1.80 0.00 4.20
assign ((resid 15 and name HB )) ( (resid 51 and name HG1# )) 1.80 0.00 4.20
assign ((resid 15 and name HB )) ( (resid 51 and name HG2# )) 1.80 0.00 4.20
assign ((resid 15 and name HG1# )) ( (resid 27 and name HB# )) 1.80 0.00 5.20
assign ((resid 15 and name HG1# )) ( (resid 30 and name HD1# )) 1.80 0.00 5.20
assign ((resid 15 and name HG1# )) ( (resid 51 and name HG2# )) 1.80 0.00 5.20
assign ((resid 15 and name HG2# )) ( (resid 27 and name HB# )) 1.80 0.00 5.20
assign ((resid 15 and name HG2# )) ( (resid 30 and name HD1# )) 1.80 0.00 5.20
assign ((resid 15 and name HG2# )) ( (resid 51 and name HG2# )) 1.80 0.00 5.20
assign ((resid 15 and name HG# )) ( (resid 18 and name HN )) 1.80 0.00 5.60
assign ((resid 15 and name HG# )) ( (resid 27 and name HG1 )) 1.80 0.00 5.60
assign ((resid 15 and name HG# )) ( (resid 27 and name HG2 )) 1.80 0.00 5.60
assign ((resid 15 and name HG# )) ( (resid 30 and name HB )) 1.80 0.00 5.60
assign ((resid 15 and name HG# )) ( (resid 30 and name HD1# )) 1.80 0.00 6.60
assign ((resid 15 and name HG# )) ( (resid 32 and name HN )) 1.80 0.00 5.60
assign ((resid 15 and name HG# )) ( (resid 49 and name HD# )) 1.80 0.00 7.60
assign ((resid 15 and name HG# )) ( (resid 51 and name HA )) 1.80 0.00 5.60
assign ((resid 15 and name HG# )) ( (resid 51 and name HD1# )) 1.80 0.00 6.60
assign ((resid 15 and name HG# )) ( (resid 51 and name HG1# )) 1.80 0.00 6.60
assign ((resid 16 and name HB )) ( (resid 50 and name HG2# )) 1.80 0.00 4.20
assign ((resid 16 and name HD1# )) ( (resid 113 and name HE# )) 1.80 0.00 6.20
assign ((resid 16 and name HD1# )) ( (resid 50 and name HB )) 1.80 0.00 4.20
assign ((resid 16 and name HD1# )) ( (resid 50 and name HD1# )) 1.80 0.00 5.20
assign ((resid 16 and name HD1# )) ( (resid 50 and name HG2# )) 1.80 0.00 5.20
assign ((resid 16 and name HD1# )) ( (resid 52 and name HB# )) 1.80 0.00 5.20
assign ((resid 16 and name HD1# )) ( (resid 82 and name HA )) 1.80 0.00 4.20
assign ((resid 16 and name HD1# )) ( (resid 82 and name HB# )) 1.80 0.00 5.20
assign ((resid 16 and name HD1# )) ( (resid 82 and name HG# )) 1.80 0.00 5.20
assign ((resid 16 and name HG1# )) ( (resid 50 and name HD1# )) 1.80 0.00 5.20
assign ((resid 16 and name HG1# )) ( (resid 50 and name HG2# )) 1.80 0.00 5.20
assign ((resid 16 and name HG2# )) ( (resid 113 and name HE# )) 1.80 0.00 6.20
assign ((resid 16 and name HG2# )) ( (resid 50 and name HB )) 1.80 0.00 4.20
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assign ((resid 78 and name HN )) ( (resid 112 and name HN )) 1.80 0.00 3.20
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 1.80 0.00 1.70
assign ((resid 79 and name HA )) ( (resid 81 and name HN )) 1.80 0.00 3.20
assign ((resid 79 and name HB# )) ( (resid 81 and name HN )) 1.80 0.00 4.20
assign ((resid 79 and name HB# )) ( (resid 83 and name HG2# )) 1.80 0.00 5.20
assign ((resid 79 and name HB# )) ( (resid 83 and name HN )) 1.80 0.00 4.20
assign ((resid 79 and name HB# )) ( (resid 84 and name HB# )) 1.80 0.00 5.20
assign ((resid 79 and name HN )) ( (resid 112 and name HG1 )) 1.80 0.00 3.20
assign ((resid 79 and name HN )) ( (resid 112 and name HG2# )) 1.80 0.00 4.20
assign ((resid 79 and name HN )) ( (resid 81 and name HN )) 1.80 0.00 3.20
assign ((resid 80 and name HA )) ( (resid 112 and name HG1 )) 1.80 0.00 3.20
assign ((resid 80 and name HA )) ( (resid 112 and name HG2# )) 1.80 0.00 4.20
assign ((resid 80 and name HA )) ( (resid 113 and name HE# )) 1.80 0.00 5.20
assign ((resid 81 and name HA )) ( (resid 113 and name HE# )) 1.80 0.00 5.20
assign ((resid 81 and name HA )) ( (resid 82 and name HG# )) 1.80 0.00 4.20
assign ((resid 81 and name HA )) ( (resid 83 and name HG2# )) 1.80 0.00 4.20
assign ((resid 81 and name HB# )) ( (resid 83 and name HG2# )) 1.80 0.00 5.20
assign ((resid 81 and name HG# )) ( (resid 83 and name HG1# )) 1.80 0.00 5.20
assign ((resid 81 and name HG# )) ( (resid 83 and name HG2# )) 1.80 0.00 5.20
assign ((resid 81 and name HN )) ( (resid 83 and name HG# )) 1.80 0.00 5.60
assign ((resid 81 and name HN )) ( (resid 83 and name HN )) 1.80 0.00 3.20
assign ((resid 82 and name HA )) ( (resid 113 and name HE# )) 1.80 0.00 5.20
assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 1.80 0.00 1.10
assign ((resid 82 and name HA )) ( (resid 85 and name HE# )) 1.80 0.00 5.20
assign ((resid 82 and name HB# )) ( (resid 113 and name HE# )) 1.80 0.00 5.20
assign ((resid 82 and name HD# )) ( (resid 113 and name HE# )) 1.80 0.00 6.20
assign ((resid 82 and name HD# )) ( (resid 83 and name HG1# )) 1.80 0.00 5.20
assign ((resid 82 and name HD# )) ( (resid 83 and name HG2# )) 1.80 0.00 5.20
assign ((resid 82 and name HG# )) ( (resid 113 and name HE# )) 1.80 0.00 6.20
assign ((resid 83 and name HA )) ( (resid 84 and name HN )) 1.80 0.00 1.70
assign ((resid 83 and name HB )) ( (resid 84 and name HN )) 1.80 0.00 1.70
assign ((resid 83 and name HG2# )) ( (resid 84 and name HA )) 1.80 0.00 4.20
assign ((resid 85 and name HA )) ( (resid 86 and name HB# )) 1.80 0.00 4.20
assign ((resid 85 and name HA )) ( (resid 86 and name HN )) 1.80 0.00 1.10
assign ((resid 87 and name HA )) ( (resid 88 and name HN )) 1.80 0.00 1.10
assign ((resid 88 and name HA )) ( (resid 88 and name HE1 )) 1.80 0.00 3.20
assign ((resid 88 and name HD1 )) ( (resid 89 and name HD1# )) 1.80 0.00 4.20
assign ((resid 88 and name HD1 )) ( (resid 89 and name HG1# )) 1.80 0.00 4.20
assign ((resid 88 and name HE1 )) ( (resid 107 and name HA )) 1.80 0.00 3.20
assign ((resid 88 and name HE1 )) ( (resid 107 and name HB# )) 1.80 0.00 4.20
assign ((resid 88 and name HE1 )) ( (resid 108 and name HN )) 1.80 0.00 3.20
assign ((resid 88 and name HE1 )) ( (resid 109 and name HA# )) 1.80 0.00 4.20
assign ((resid 88 and name HE1 )) ( (resid 109 and name HN )) 1.80 0.00 3.70
assign ((resid 88 and name HE1 )) ( (resid 89 and name HD1# )) 1.80 0.00 4.20
assign ((resid 88 and name HE1 )) ( (resid 89 and name HG1# )) 1.80 0.00 4.20
assign ((resid 88 and name HE3 )) ( (resid 114 and name HD2# )) 1.80 0.00 4.20
assign ((resid 88 and name HH2 )) ( (resid 107 and name HB# )) 1.80 0.00 4.20
assign ((resid 88 and name HH2 )) ( (resid 114 and name HD2# )) 1.80 0.00 4.20
assign ((resid 88 and name HN )) ( (resid 89 and name HG1# )) 1.80 0.00 4.20
assign ((resid 88 and name HN )) ( (resid 89 and name HN )) 1.80 0.00 1.70
assign ((resid 88 and name HZ2 )) ( (resid 107 and name HB# )) 1.80 0.00 4.20
assign ((resid 88 and name HZ2 )) ( (resid 108 and name HA )) 1.80 0.00 3.20
assign ((resid 88 and name HZ2 )) ( (resid 108 and name HN )) 1.80 0.00 3.20
assign ((resid 88 and name HZ2 )) ( (resid 109 and name HA# )) 1.80 0.00 4.20
assign ((resid 88 and name HZ2 )) ( (resid 109 and name HN )) 1.80 0.00 3.20
assign ((resid 88 and name HZ2 )) ( (resid 89 and name HD1# )) 1.80 0.00 4.20
assign ((resid 89 and name HA )) ( (resid 90 and name HN )) 1.80 0.00 1.10
assign ((resid 89 and name HD1# )) ( (resid 105 and name HB )) 1.80 0.00 4.20
assign ((resid 89 and name HD1# )) ( (resid 105 and name HD1# )) 1.80 0.00 5.20
assign ((resid 89 and name HD1# )) ( (resid 105 and name HG1# )) 1.80 0.00 5.20
assign ((resid 89 and name HD1# )) ( (resid 105 and name HG2# )) 1.80 0.00 5.20
assign ((resid 89 and name HD1# )) ( (resid 107 and name HA )) 1.80 0.00 3.20
assign ((resid 89 and name HD1# )) ( (resid 107 and name HB# )) 1.80 0.00 4.20
assign ((resid 89 and name HD1# )) ( (resid 91 and name HE# )) 1.80 0.00 5.20
assign ((resid 89 and name HG1# )) ( (resid 107 and name HB# )) 1.80 0.00 5.20
assign ((resid 89 and name HG2# )) ( (resid 107 and name HB# )) 1.80 0.00 4.20
assign ((resid 90 and name HA )) ( (resid 91 and name HN )) 1.80 0.00 1.10
assign ((resid 91 and name HA )) ( (resid 92 and name HN )) 1.80 0.00 1.70
assign ((resid 91 and name HE# )) ( (resid 105 and name HG2# )) 1.80 0.00 5.20
assign ((resid 92 and name HA )) ( (resid 93 and name HN )) 1.80 0.00 1.10
assign ((resid 93 and name HA )) ( (resid 94 and name HN )) 1.80 0.00 1.10
assign ((resid 94 and name HA )) ( (resid 122 and name HD# )) 1.80 0.00 5.20
assign ((resid 94 and name HA )) ( (resid 122 and name HE# )) 1.80 0.00 5.20
assign ((resid 94 and name HA )) ( (resid 122 and name HZ )) 1.80 0.00 3.20
assign ((resid 94 and name HA )) ( (resid 95 and name HN )) 1.80 0.00 1.10
assign ((resid 94 and name HG1# )) ( (resid 122 and name HZ )) 1.80 0.00 4.40
assign ((resid 94 and name HG2# )) ( (resid 122 and name HZ )) 1.80 0.00 4.40
assign ((resid 95 and name HA )) ( (resid 96 and name HN )) 1.80 0.00 1.10
assign ((resid 95 and name HD2 )) ( (resid 96 and name HG2# )) 1.80 0.00 4.20
assign ((resid 96 and name HA )) ( (resid 97 and name HN )) 1.80 0.00 1.70
assign ((resid 96 and name HA )) ( (resid 99 and name HB# )) 1.80 0.00 4.20
assign ((resid 96 and name HA )) ( (resid 99 and name HG# )) 1.80 0.00 4.20
assign ((resid 96 and name HB )) ( (resid 97 and name HN )) 1.80 0.00 1.70
assign ((resid 96 and name HB )) ( (resid 99 and name HB# )) 1.80 0.00 4.20
assign ((resid 96 and name HB )) ( (resid 99 and name HG# )) 1.80 0.00 4.20
assign ((resid 96 and name HG2# )) ( (resid 99 and name HB# )) 1.80 0.00 3.20
assign ((resid 96 and name HG2# )) ( (resid 99 and name HE2# )) 1.80 0.00 5.20
assign ((resid 96 and name HG2# )) ( (resid 99 and name HN )) 1.80 0.00 4.20
assign ((resid 97 and name HG# )) ( (resid 98 and name HA# )) 1.80 0.00 4.80
assign ((resid 97 and name HN )) ( (resid 99 and name HN )) 1.80 0.00 3.20
assign ((resid 98 and name HN )) ( (resid 99 and name HN )) 1.80 0.00 2.20
assign ((resid 99 and name HA )) ( (resid 100 and name HN )) 1.80 0.00 1.70
assign ((resid 100 and name HA )) ( (resid 101 and name HN )) 1.80 0.00 1.70
assign ((resid 100 and name HD1# )) ( (resid 102 and name HD22 )) 1.80 0.00 4.20
assign ((resid 101 and name HA )) ( (resid 102 and name HN )) 1.80 0.00 1.10
assign ((resid 102 and name HA )) ( (resid 103 and name HN )) 1.80 0.00 1.10
assign ((resid 103 and name HA )) ( (resid 104 and name HN )) 1.80 0.00 1.10
assign ((resid 104 and name HA )) ( (resid 105 and name HN )) 1.80 0.00 1.70
assign ((resid 105 and name HA )) ( (resid 106 and name HN )) 1.80 0.00 1.10
assign ((resid 105 and name HG2# )) ( (resid 107 and name HA )) 1.80 0.00 4.20
assign ((resid 105 and name HG2# )) ( (resid 107 and name HB# )) 1.80 0.00 5.20
assign ((resid 105 and name HG2# )) ( (resid 107 and name HN )) 1.80 0.00 4.20
assign ((resid 106 and name HA )) ( (resid 107 and name HN )) 1.80 0.00 1.10
assign ((resid 106 and name HG# )) ( (resid 108 and name HD2 )) 1.80 0.00 5.60
assign ((resid 106 and name HN )) ( (resid 107 and name HN )) 1.80 0.00 3.20
assign ((resid 107 and name HA )) ( (resid 108 and name HN )) 1.80 0.00 1.10
assign ((resid 107 and name HN )) ( (resid 108 and name HN )) 1.80 0.00 3.20
assign ((resid 108 and name HA )) ( (resid 109 and name HN )) 1.80 0.00 1.10
assign ((resid 110 and name HA )) ( (resid 111 and name HN )) 1.80 0.00 1.10
assign ((resid 111 and name HA )) ( (resid 112 and name HN )) 1.80 0.00 1.70
assign ((resid 111 and name HB# )) ( (resid 113 and name HN )) 1.80 0.00 4.20
assign ((resid 111 and name HB# )) ( (resid 114 and name HG )) 1.80 0.00 4.20
assign ((resid 111 and name HB# )) ( (resid 114 and name HD2# )) 1.80 0.00 5.20
assign ((resid 112 and name HN )) ( (resid 113 and name HN )) 1.80 0.00 2.20
assign ((resid 113 and name HA )) ( (resid 114 and name HN )) 1.80 0.00 1.10
assign ((resid 114 and name HA )) ( (resid 115 and name HN )) 1.80 0.00 1.10
assign ((resid 114 and name HD2# )) ( (resid 116 and name HD# )) 1.80 0.00 6.20
assign ((resid 114 and name HD1# )) ( (resid 116 and name HE# )) 1.80 0.00 6.20
assign ((resid 115 and name HD1 )) ( (resid 117 and name HD1# )) 1.80 0.00 4.20
assign ((resid 115 and name HD2 )) ( (resid 117 and name HD1# )) 1.80 0.00 4.20
assign ((resid 115 and name HD# )) ( (resid 117 and name HG1# )) 1.80 0.00 5.20
assign ((resid 116 and name HD# )) ( (resid 131 and name HG1# )) 1.80 0.00 6.20
assign ((resid 116 and name HD# )) ( (resid 131 and name HG2# )) 1.80 0.00 6.20
assign ((resid 116 and name HE# )) ( (resid 131 and name HG1# )) 1.80 0.00 6.20
assign ((resid 116 and name HE# )) ( (resid 131 and name HG2# )) 1.80 0.00 6.20
assign ((resid 116 and name HZ )) ( (resid 131 and name HG2# )) 1.80 0.00 4.20
assign ((resid 117 and name HA )) ( (resid 118 and name HN )) 1.80 0.00 1.70
assign ((resid 118 and name HA )) ( (resid 119 and name HN )) 1.80 0.00 1.70
assign ((resid 118 and name HA )) ( (resid 120 and name HN )) 1.80 0.00 3.20
assign ((resid 118 and name HD1# )) ( (resid 121 and name HB# )) 1.80 0.00 5.20
assign ((resid 118 and name HG2# )) ( (resid 121 and name HB# )) 1.80 0.00 5.20
assign ((resid 119 and name HG1# )) ( (resid 120 and name HA )) 1.80 0.00 4.20
assign ((resid 119 and name HG1# )) ( (resid 120 and name HB# )) 1.80 0.00 5.20
assign ((resid 119 and name HG2# )) ( (resid 120 and name HB# )) 1.80 0.00 5.20
assign ((resid 120 and name HA )) ( (resid 121 and name HB# )) 1.80 0.00 4.20
assign ((resid 121 and name HB# )) ( (resid 123 and name HN )) 1.80 0.00 4.20
assign ((resid 121 and name HB# )) ( (resid 125 and name HN )) 1.80 0.00 4.20
assign ((resid 121 and name HB# )) ( (resid 126 and name HB# )) 1.80 0.00 5.20
assign ((resid 121 and name HN )) ( (resid 123 and name HN )) 1.80 0.00 3.20
assign ((resid 122 and name HN )) ( (resid 123 and name HN )) 1.80 0.00 1.70
assign ((resid 123 and name HA )) ( (resid 125 and name HN )) 1.80 0.00 3.20
assign ((resid 123 and name HB# )) ( (resid 125 and name HN )) 1.80 0.00 4.20
assign ((resid 123 and name HN )) ( (resid 125 and name HN )) 1.80 0.00 3.20
assign ((resid 124 and name HA )) ( (resid 125 and name HN )) 1.80 0.00 1.70
assign ((resid 124 and name HD2 )) ( (resid 125 and name HD# )) 1.80 0.00 5.20
assign ((resid 126 and name HA )) ( (resid 127 and name HN )) 1.80 0.00 1.70
assign ((resid 127 and name HA )) ( (resid 128 and name HN )) 1.80 0.00 1.70
assign ((resid 128 and name HA )) ( (resid 130 and name HN )) 1.80 0.00 3.20
assign ((resid 128 and name HG1# )) ( (resid 130 and name HN )) 1.80 0.00 4.20
assign ((resid 128 and name HG2# )) ( (resid 130 and name HN )) 1.80 0.00 4.20
assign ((resid 129 and name HN )) ( (resid 130 and name HN )) 1.80 0.00 1.70
assign ((resid 130 and name HA )) ( (resid 131 and name HN )) 1.80 0.00 1.10
assign ((resid 130 and name HN )) ( (resid 131 and name HG# )) 1.80 0.00 4.20
assign ((resid 131 and name HA )) ( (resid 132 and name HN )) 1.80 0.00 1.10
assign ((resid 132 and name HA )) ( (resid 133 and name HN )) 1.80 0.00 1.70
assign ((resid 133 and name HA )) ( (resid 134 and name HN )) 1.80 0.00 1.10
assign ((resid 134 and name HA )) ( (resid 135 and name HN )) 1.80 0.00 1.70
assign ((resid 135 and name HA1 )) ( (resid 136 and name HN )) 1.80 0.00 1.70
assign ((resid 135 and name HA2 )) ( (resid 136 and name HN )) 1.80 0.00 1.70
assign ((resid 137 and name HA )) ( (resid 138 and name HN )) 1.80 0.00 1.70
assign ((resid 137 and name HG# )) ( (resid 140 and name HD22 )) 1.80 0.00 5.60
assign ((resid 138 and name HN )) ( (resid 139 and name HN )) 1.80 0.00 3.20
assign ((resid 139 and name HA )) ( (resid 140 and name HN )) 1.80 0.00 1.70
list of removed NOE constraints
35-> LEU 6 HA - CYS 7 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
110-> GLU 11 HN - GLY 12 HA# 1.80 6.00 # NoRestrctn S [2.00 3.55] -- sequential
209-> SER 21 HA - ASP 22 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
220-> LYS 24 HA - HIS 25 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
222-> HIS 25 HA - PRO 26 HD1 1.80 5.00 # NoRestrctn S [2.00 3.95] -- sequential
223-> HIS 25 HA - PRO 26 HD2 1.80 5.00 # NoRestrctn S [2.00 3.95] -- sequential
242-> GLU 28 HA - ASN 29 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
262-> ILE 31 HA - ASP 32 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
266-> ASP 32 HN - GLY 33 HA# 1.80 5.60 # NoRestrctn S [2.00 3.55] -- sequential
269-> ASN 34 HA - PRO 35 HD1 1.80 5.00 # NoRestrctn S [2.00 3.95] -- sequential
270-> ASN 34 HA - PRO 35 HD2 1.80 5.00 # NoRestrctn S [2.00 3.95] -- sequential
296-> THR 42 HA - GLY 43 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
298-> GLY 43 HA1 - MET 44 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
299-> GLY 43 HA2 - MET 44 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
303-> PHE 45 HA - PRO 46 HD# 1.80 6.00 # NoRestrctn S [2.00 3.95] -- sequential
311-> PHE 45 HD# - PRO 46 HA 1.80 6.00 # NoRestrctn S [2.00 3.95] -- sequential
316-> PHE 45 HN - PHE 45 HD# 1.80 7.00 # NoRestrctn I [2.29 6.01] -- intra
317-> PHE 45 HN - PRO 46 HA 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
406-> HIS 56 HA - VAL 57 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
588-> TYR 67 HA - PHE 68 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
625-> GLN 70 HA - THR 71 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
754-> SER 79 HA - LYS 80 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
766-> LYS 80 HA - GLU 81 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
768-> GLU 81 HA - PRO 82 HD1 1.80 4.00 # NoRestrctn S [2.00 3.95] -- sequential
769-> GLU 81 HA - PRO 82 HD2 1.80 4.00 # NoRestrctn S [2.00 3.95] -- sequential
792-> TRP 88 HA - ILE 89 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
845-> GLU 97 HA - GLY 98 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
848-> GLY 98 HA# - GLN 99 HN 1.80 5.00 # NoRestrctn S [2.00 3.55] -- sequential
851-> GLN 99 HN - LEU 100 HA 1.80 6.00 # NoRestrctn S [2.00 3.99] -- sequential
868-> GLY 109 HA1 - SER 110 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
869-> GLY 109 HA2 - SER 110 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
880-> ARG 115 HA - PHE 116 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
884-> PHE 116 HA - ILE 117 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
895-> VAL 119 HA - SER 120 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
900-> SER 120 HA - ALA 121 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
901-> ALA 121 HA - PHE 122 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
906-> PHE 122 HA - ASP 123 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
908-> ASP 123 HA - HIS 124 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
916-> VAL 128 HA - HIS 129 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
920-> HIS 129 HA - SER 130 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
932-> VAL 138 HA - SER 139 HN 1.80 4.00 # NoRestrctn S [2.00 3.99] -- sequential
====== TOTAL ======: 41
table of distance constraints violations
Residual Violations greater than 0.10
9-> LYS 3 HN - GLY 135 HN [ 1.80 5.00] 0.11 0.05 0.04 0.04 0.00 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.06 0.00 - 8 [ 0.04 .. 0.11]
34-> LEU 6 HA - ALA 133 HN [ 1.80 5.00] 0.42 0.21 0.31 0.34 0.22 0.27 0.21 0.28 0.44 0.29 0.41 0.29 0.00 0.29 0.14 0.02 0.23 0.39 - 17 [ 0.02 .. 0.44]
63-> CYS 7 HA - SER 132 HA [ 1.80 5.00] 0.05 0.08 0.08 0.10 0.06 0.00 0.07 0.08 0.03 0.12 0.00 0.09 0.00 0.02 0.00 0.00 0.00 0.06 - 12 [ 0.02 .. 0.12]
76-> LEU 8 HA - ILE 31 HA [ 1.80 5.00] 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.14 .. 0.14]
79-> LEU 8 HA - ASP 32 HN [ 1.80 5.00] 0.07 0.05 0.00 0.02 0.07 0.07 0.04 0.10 0.04 0.12 0.14 0.14 0.01 0.05 0.08 0.08 0.06 0.04 - 17 [ 0.01 .. 0.14]
117-> SER 13 HA - HIS 54 HD2 [ 1.80 5.00] 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 1.19 0.00 0.00 0.00 0.98 - 2 [ 0.98 .. 1.19]
131-> GLU 14 HN - HIS 54 HD2 [ 1.80 5.00] 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 1.09 0.00 0.00 0.00 1.13 - 2 [ 1.09 .. 1.13]
138-> VAL 15 HB - ILE 30 HD1* [ 1.80 6.00] 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.08 .. 0.11]
139-> VAL 15 HB - ILE 51 HG1* [ 1.80 6.00] 0.00 0.00 0.36 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 [ 0.36 .. 0.36]
203-> SER 20 HA - TRP 39 HE1 [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 - 3 [ 0.02 .. 0.13]
241-> PRO 27 HG2 - TRP 39 HE1 [ 1.80 5.00] 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.04 .. 0.14]
267-> ASP 32 HN - GLY 33 HN [ 1.80 3.50] 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.23 - 4 [ 0.03 .. 0.23]
284-> THR 40 HA - ALA 126 HN [ 1.80 5.00] 0.00 0.13 0.08 0.02 0.00 0.00 0.11 0.06 0.07 0.03 0.01 0.00 0.00 0.09 0.00 0.00 0.00 0.00 - 9 [ 0.01 .. 0.13]
287-> THR 40 HB - SER 127 HA [ 1.80 5.00] 0.11 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 - 3 [ 0.01 .. 0.11]
400-> HIS 54 HA - LEU 141 HD2* [ 1.80 6.00] 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.11 0.00 0.06 0.00 - 4 [ 0.02 .. 0.13]
471-> GLU 60 HA - HIS 108 HD2 [ 1.80 5.00] 0.27 0.94 0.03 0.07 0.16 0.24 0.03 0.38 0.12 0.28 0.37 0.07 0.84 0.23 0.27 0.23 0.16 0.47 - 18 [ 0.03 .. 0.94]
481-> ARG 61 HD* - ALA 107 HN [ 1.80 6.00] 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.14 .. 0.14]
528-> VAL 63 HB - SER 132 HA [ 1.80 5.00] 0.00 0.00 0.00 0.04 0.03 0.04 0.00 0.03 0.00 0.00 0.12 0.00 0.06 0.00 0.05 0.00 0.04 0.00 - 8 [ 0.03 .. 0.12]
593-> TYR 67 HD* - LEU 100 HG [ 1.80 7.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.02 .. 0.10]
708-> GLU 75 HG* - PHE 85 HN [ 1.80 6.00] 0.00 0.14 0.24 0.32 0.21 0.19 0.09 0.00 0.31 0.28 0.30 0.14 0.18 0.30 0.07 0.11 0.13 0.00 - 15 [ 0.07 .. 0.32]
778-> PRO 82 HA - VAL 83 HN [ 1.80 2.90] 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.06 .. 0.28]
835-> HIS 95 HD2 - THR 96 HG2* [ 1.80 6.00] 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 0.00 0.00 - 1 [ 0.11 .. 0.11]
839-> THR 96 HB - GLU 97 HN [ 1.80 3.50] 0.00 0.00 0.03 0.14 0.20 0.00 0.18 0.00 0.00 0.02 0.67 0.11 0.00 0.00 0.00 0.00 0.00 0.00 - 7 [ 0.02 .. 0.67]
853-> LEU 100 HD1* - ASN 102 HD22 [ 1.80 6.00] 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.23 0.00 0.02 0.00 0.07 - 6 [ 0.02 .. 0.23]
943-> ILE 50 HN - ILE 16 O [ 1.80 2.30] 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.03 0.00 - 3 [ 0.03 .. 0.15]
-------------------------------------------
Number of Violations greater than 0.10 4 7 4 3 4 4 3 5 4 6 8 4 3 7 3 3 3 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 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
0.1 - 0.2 ang: 2 5 1 1 1 2 2 2 2 3 4 3 2 0 2 2 2 0 2.00
0.2 - 0.5 ang: 2 1 3 2 3 2 1 3 2 3 3 1 0 5 1 1 1 3 2.06
> 0.5 ang: 0 1 0 0 0 0 0 0 0 0 1 0 1 2 0 0 0 2 0.39
Total : 23 24 22 24 23 20 19 23 22 18 21 20 19 19 17 18 21 24 20.94
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
Maximum Violation : 0.425 0.943 0.360 0.338 0.215 0.268 0.208 0.379 0.440 0.291 0.667 0.290 0.837 1.191 0.272 0.232 0.227 1.130 1.191
Max Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Max Seque Viol : 0.000 0.008 0.034 0.142 0.204 0.044 0.177 0.284 0.026 0.022 0.667 0.113 0.000 0.223 0.000 0.114 0.000 0.233 0.667
Max Medium Viol : 0.030 0.172 0.035 0.067 0.057 0.077 0.023 0.016 0.127 0.045 0.051 0.084 0.045 0.234 0.037 0.022 0.096 0.072 0.234
Max Long Viol : 0.425 0.943 0.360 0.338 0.215 0.268 0.208 0.379 0.440 0.291 0.413 0.290 0.837 1.191 0.272 0.232 0.227 1.130 1.191
Average Violation : 0.001 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001 0.002 0.004 0.001 0.001 0.001 0.004 0.00177
Avge Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00000
Avge Seque Viol : 0.000 0.001 0.000 0.001 0.001 0.001 0.000 0.000 0.002 0.000 0.000 0.001 0.000 0.002 0.000 0.000 0.001 0.001 0.00072
Avge Mediu Viol : 0.000 0.000 0.000 0.001 0.002 0.000 0.002 0.003 0.000 0.000 0.006 0.001 0.000 0.002 0.000 0.001 0.000 0.002 0.00114
Avge Long Viol : 0.002 0.003 0.002 0.002 0.001 0.002 0.001 0.002 0.002 0.002 0.002 0.001 0.002 0.005 0.001 0.001 0.002 0.005 0.00213
RMS Violation : 0.018 0.033 0.018 0.017 0.013 0.015 0.011 0.019 0.019 0.017 0.030 0.013 0.028 0.055 0.011 0.010 0.012 0.052 0.02515
RMS Intra : 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 0.00000
RMS Sequential : 0.003 0.013 0.003 0.005 0.007 0.006 0.002 0.002 0.013 0.004 0.004 0.008 0.003 0.018 0.004 0.002 0.009 0.009 0.00779
RMS Medium range : 0.000 0.001 0.003 0.013 0.019 0.004 0.017 0.026 0.003 0.002 0.061 0.011 0.000 0.020 0.000 0.010 0.000 0.021 0.01867
RMS Long range : 0.021 0.039 0.022 0.019 0.014 0.017 0.011 0.019 0.021 0.021 0.026 0.014 0.033 0.064 0.013 0.010 0.013 0.061 0.02866
Final --global-- Summary for 18 models, 996 NOEs/model, 17928 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 31.666
Summ sq. viol : 11.336
Maximum viol : 1.191
Average viol : 0.00177
RMSD viol : 0.02515
Std. Dev. viol : 0.02508
RMS Intra : 0.00000
RMS Seque : 0.00779
RMS Medi : 0.01867
RMS Long : 0.02866
table of dihedral angle constraints violations
50-> [PHE A 38] PHI -154.1 -94.1 0.9 0.0 0.0 0.0 0.3 0.0 0.0 0.0 0.0 0.0 0.5 5.8 0.0 0.0 7.7 0.0 0.0 0.0 - 5 [ 0.0 .. 7.7]
52-> [TRP A 39] PHI -145.3 -85.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17.1 0.0 0.0 0.0 0.0 0.4 0.0 - 2 [ 0.0 .. 17.1]
65-> [GLN A 47] PHI -167.1 -107.1 0.0 0.0 0.0 0.0 0.0 5.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.4 0.0 0.0 - 2 [ 0.0 .. 5.3]
66-> [GLN A 47] PSI 111.7 -168.3 0.0 0.0 0.0 0.0 0.0 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.6]
83-> [HIS A 56] PHI -142.7 -82.7 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 2.1 - 1 [ 0.0 .. 2.1]
103-> [TYR A 67] PHI -141.2 -81.2 0.0 0.0 0.0 0.0 0.0 6.7 0.0 0.0 0.0 0.0 8.1 0.0 0.0 0.0 10.3 0.0 0.0 2.1 - 4 [ 0.0 .. 10.3]
105-> [THR A 71] PHI -145.3 -85.3 2.1 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 - 1 [ 0.0 .. 2.1]
123-> [GLU A 86] PHI -141.5 -81.5 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 4.6 0.0 0.0 0.0 - 1 [ 0.0 .. 4.6]
135-> [LEU A 93] PHI -126.1 -66.1 8.5 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 - 1 [ 0.0 .. 8.5]
136-> [LEU A 93] PSI 94.3 174.3 13.5 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 - 1 [ 0.0 .. 13.5]
139-> [HIS A 95] PHI -111.7 -51.7 12.5 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 - 1 [ 0.0 .. 12.5]
140-> [HIS A 95] PSI 91.7 171.7 16.3 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 - 1 [ 0.0 .. 16.3]
144-> [GLU A 97] PSI 101.0 -179.0 21.6 15.2 5.2 0.0 0.0 0.0 0.0 0.0 1.4 1.2 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 - 6 [ 0.0 .. 21.6]
167-> [GLY A 109] PHI -167.1 -107.1 0.0 5.3 16.5 0.5 17.5 16.5 18.0 0.0 0.0 0.8 0.0 0.0 16.9 14.0 2.8 11.6 0.0 0.3 - 12 [ 0.0 .. 18.0]
---- 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 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 2 1 1 0 0 3 0 0 1 1 1 1 0 0 3 1 0 2 0.94
> 10. degrees : 4 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 0 0 0.78
Total : 7 2 2 1 3 4 1 1 1 2 2 3 3 1 4 2 1 3 2.39
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 0.00
Maximum Violation : 21.6 15.2 16.5 0.5 17.5 16.5 18.0 0.5 1.4 1.2 8.1 17.1 16.9 14.0 10.3 11.6 0.4 2.1 21.65
Max PHI Viol : 12.5 5.3 16.5 0.5 17.5 16.5 18.0 0.0 0.0 0.8 8.1 17.1 16.9 14.0 10.3 11.6 0.4 2.1 18.01
Max PSI Viol : 21.6 15.2 5.2 0.0 1.0 1.6 0.0 0.5 1.4 1.2 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 21.65
Average Violation : 0.4 0.1 0.1 0.0 0.1 0.1 0.1 0.0 0.0 0.0 0.0 0.1 0.1 0.1 0.1 0.1 0.0 0.0 0.079
Avge PHI Viol : 0.484 0.227 0.400 0.068 0.416 0.526 0.418 0.000 0.000 0.085 0.289 0.471 0.413 0.369 0.496 0.368 0.064 0.208 0.343
Avge PSI Viol : 0.693 0.377 0.221 0.000 0.095 0.122 0.000 0.069 0.114 0.106 0.000 0.068 0.019 0.000 0.000 0.000 0.000 0.000 0.201
RMS Violation : 2.341 1.114 1.194 0.033 1.209 1.288 1.243 0.035 0.096 0.098 0.561 1.244 1.170 0.968 0.961 0.816 0.029 0.205 1.017
RMS PHI Viol : 1.508 0.524 1.625 0.048 1.724 1.832 1.774 0.000 0.000 0.074 0.801 1.775 1.671 1.382 1.372 1.165 0.041 0.293 1.213
RMS PSI Viol : 2.926 1.473 0.507 0.000 0.093 0.155 0.000 0.049 0.134 0.116 0.000 0.048 0.004 0.000 0.000 0.000 0.000 0.000 0.784
Final --global-- Summary for 18 models, 210 ACOs/model, 3780 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 296.87
Summ. Sq. Viol. : 3912.27
Max. Viol. : 21.646
Avg. Viol. : 0.07854
RMS Viol. : 1.01735
Std. Dev. Viol. : 1.01431
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 0.306 0.717 0.315 0.271
ARG A 2 0.524 0.350 0.840 0.997 0.499 0.937 1.000
LYS A 3 0.155 0.963 0.915 0.862 0.999 0.928
ILE A 4 0.990 0.979 0.622 1.000 4 4
ASP A 5 0.991 0.990 0.692 0.980 5 5
LEU A 6 0.993 0.979 0.997 0.999 6 6
CYS A 7 0.995 0.995 0.998 7 7
LEU A 8 0.998 0.999 0.999 0.998 8 8
SER A 9 0.999 0.999 0.906 9 9
SER A 10 0.999 1.000 1.000 10 10
GLU A 11 0.996 0.995 0.994 0.988 1.000 11 11
GLY A 12 1.000 0.999 12 12
SER A 13 0.999 0.993 0.735 13 13
GLU A 14 0.995 0.987 0.550 0.999 0.889 14 14
VAL A 15 0.996 0.999 1.000 15 15
ILE A 16 0.999 0.981 0.916 1.000 16 16
LEU A 17 0.993 0.294 0.580 0.619
ALA A 18 0.301 0.912
THR A 19 0.991 0.980 0.631 19 19
SER A 20 0.984 0.844 0.482 20
SER A 21 0.850 0.970 0.390 21
ASP A 22 0.986 0.993 0.999 0.590 22 22
GLU A 23 0.999 0.999 1.000 1.000 1.000 23 23
LYS A 24 1.000 0.997 1.000 1.000 1.000 1.000 24 24
HIS A 25 0.998 0.999 0.925 0.999 25 25
PRO A 26 0.995 0.989 0.960 0.930 26 26
PRO A 27 0.993 0.994 0.933 0.879 27 27
GLU A 28 1.000 0.999 0.681 0.538 0.977 28 28
ASN A 29 0.996 0.996 0.945 0.965 29 29
ILE A 30 0.998 0.990 0.868 1.000 30 30
ILE A 31 0.986 0.672 0.637 1.000
ASP A 32 0.441 0.973 0.669 0.762
GLY A 33 0.985 0.976 33 33
ASN A 34 0.969 0.984 0.571 0.882 34 34
PRO A 35 0.981 0.989 0.896 0.836 35 35
GLU A 36 0.996 0.982 0.860 0.999 0.999 36 36
THR A 37 0.980 0.990 0.681 37 37
PHE A 38 0.993 0.986 0.925 0.887 38 38
TRP A 39 0.974 0.984 0.998 0.998 39 39
THR A 40 0.994 0.989 0.435 40 40
THR A 41 0.992 0.981 0.659 41 41
THR A 42 0.997 0.979 0.999 42 42
GLY A 43 0.993 0.987 43 43
MET A 44 0.987 0.981 1.000 0.514 0.311 44 44
PHE A 45 0.986 0.999 0.999 0.991 45 45
PRO A 46 0.999 0.997 0.999 1.000 46 46
GLN A 47 0.979 0.972 0.671 0.423 0.378 47 47
GLU A 48 0.991 0.992 0.578 0.939 0.798 48 48
PHE A 49 0.999 0.998 1.000 1.000 49 49
ILE A 50 0.998 1.000 0.999 0.826 50 50
ILE A 51 0.999 0.999 1.000 0.917 51 51
CYS A 52 0.999 0.999 0.831 52 52
PHE A 53 0.999 0.998 0.999 0.618 53 53
HIS A 54 0.999 0.998 0.997 0.792 54 54
LYS A 55 0.994 0.994 0.749 0.994 0.496 0.584 55 55
HIS A 56 0.997 0.997 0.925 0.060 56 56
VAL A 57 0.998 0.998 1.000 57 57
ARG A 58 0.999 0.998 1.000 0.936 0.847 0.619 1.000 58 58
ILE A 59 0.998 0.999 1.000 1.000 59 59
GLU A 60 0.997 0.993 1.000 0.929 0.999 60 60
ARG A 61 0.995 0.996 0.526 0.989 0.457 0.931 1.000 61 61
LEU A 62 0.997 0.997 0.999 0.948 62 62
VAL A 63 0.998 0.997 1.000 63 63
ILE A 64 0.997 0.998 0.999 0.471 64 64
GLN A 65 0.998 0.992 0.561 0.995 0.231 65 65
SER A 66 0.999 0.992 0.911 66 66
TYR A 67 0.972 0.989 0.591 0.768 67 67
PHE A 68 0.991 0.523 0.995 0.812
VAL A 69 0.428 0.858 0.641
GLN A 70 0.814 0.977 0.781 0.987 0.716 70
THR A 71 0.988 0.996 1.000 71 71
LEU A 72 0.999 0.995 0.914 0.923 72 72
LYS A 73 0.997 0.998 0.775 0.916 0.798 0.999 73 73
ILE A 74 0.999 0.999 1.000 0.956 74 74
GLU A 75 0.998 0.998 0.997 0.730 0.766 75 75
LYS A 76 0.999 0.997 0.848 0.996 0.505 0.305 76 76
SER A 77 0.999 0.999 0.995 77 77
THR A 78 0.996 0.993 1.000 78 78
SER A 79 0.998 0.891 1.000 79
LYS A 80 0.890 0.991 0.904 1.000 1.000 0.999 80
GLU A 81 0.997 0.999 1.000 1.000 1.000 81 81
PRO A 82 0.999 0.973 1.000 1.000 82 82
VAL A 83 0.996 0.998 1.000 83 83
ASP A 84 0.995 0.898 0.941 0.995 84
PHE A 85 0.890 0.970 0.926 0.881 85
GLU A 86 0.990 0.997 0.573 0.999 1.000 86 86
GLN A 87 0.999 0.998 0.860 0.928 0.984 87 87
TRP A 88 0.996 0.997 0.999 0.996 88 88
ILE A 89 0.995 0.985 0.706 0.753 89 89
GLU A 90 0.992 0.981 0.776 1.000 0.972 90 90
LYS A 91 0.995 0.992 0.646 0.367 0.764 0.983 91 91
ASP A 92 0.996 0.971 0.594 0.884 92 92
LEU A 93 0.984 0.950 0.913 0.631 93 93
VAL A 94 0.983 0.974 0.760 94 94
HIS A 95 0.969 0.978 0.909 0.459 95 95
THR A 96 0.985 0.970 0.921 96 96
GLU A 97 0.989 0.978 0.724 0.636 0.935 97 97
GLY A 98 0.998 0.997 98 98
GLN A 99 0.995 0.975 0.661 0.637 0.826 99 99
LEU A 100 0.996 0.990 0.576 0.569 100 100
GLN A 101 0.982 0.986 0.843 0.777 0.884 101 101
ASN A 102 0.993 0.983 0.671 0.795 102 102
GLU A 103 0.994 0.986 0.624 0.314 0.778 103 103
GLU A 104 0.996 0.994 0.565 0.999 0.932 104 104
ILE A 105 0.998 0.995 0.999 0.887 105 105
VAL A 106 0.996 0.996 1.000 106 106
ALA A 107 0.990 0.994 107 107
HIS A 108 0.991 0.991 0.999 0.997 108 108
GLY A 109 0.990 0.997 109 109
SER A 110 0.993 0.994 0.598 110 110
ALA A 111 0.998 0.998 111 111
THR A 112 0.998 1.000 0.920 112 112
TYR A 113 0.999 1.000 0.999 0.887 113 113
LEU A 114 0.999 0.995 0.928 0.924 114 114
ARG A 115 0.993 0.997 0.999 0.989 0.572 0.976 0.999 115 115
PHE A 116 0.999 0.998 0.999 0.998 116 116
ILE A 117 0.999 0.998 1.000 0.921 117 117
ILE A 118 0.998 0.998 1.000 1.000 118 118
VAL A 119 0.990 0.999 1.000 119 119
SER A 120 0.989 0.986 0.778 120 120
ALA A 121 0.997 0.997 121 121
PHE A 122 0.996 0.998 0.998 0.809 122 122
ASP A 123 0.998 0.997 1.000 0.999 123 123
HIS A 124 0.989 0.981 0.333 0.782 124 124
PHE A 125 0.997 0.998 0.819 0.999 125 125
ALA A 126 0.988 0.995 126 126
SER A 127 0.998 0.995 0.737 127 127
VAL A 128 0.998 0.997 1.000 128 128
HIS A 129 0.983 0.991 0.680 0.263 129 129
SER A 130 0.992 0.994 0.385 130 130
VAL A 131 0.994 0.998 1.000 131 131
SER A 132 0.997 0.997 0.735 132 132
ALA A 133 0.996 0.993 133 133
GLU A 134 0.997 0.990 0.783 0.996 0.906 134 134
GLY A 135 0.987 0.998 135 135
THR A 136 0.997 0.999 0.830 136 136
VAL A 137 0.999 0.999 1.000 137 137
VAL A 138 0.996 0.998 1.000 138 138
SER A 139 0.946 0.941 0.728 139 139
ASN A 140 0.992 0.672 0.235 0.944
LEU A 141 0.916 0.379 0.587 0.610
SER A 142 0.836 0.318 0.473
SER A 143 0.782 0.920
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 `HR1958_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 1 is: 0.855
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 2 is: 0.507
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 3 is: 0.564
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 4 is: 0.459
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 5 is: 0.740
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 6 is: 0.698
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 7 is: 0.631
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 8 is: 0.725
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 9 is: 0.576
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 10 is: 0.524
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 11 is: 0.533
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 12 is: 0.603
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 13 is: 0.734
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 14 is: 0.430 (*)
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 15 is: 0.486
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 16 is: 0.557
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 17 is: 0.737
> Kabsch RMSD of backbone atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 18 is: 0.623
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[4..16],[22..30],[33..67],[71..78],[81..83],[86..139], is: 0.610
> Range of RMSD values to reference struct. is 0.430 to 0.855
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 1 is: 1.441
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 2 is: 0.820
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 3 is: 0.830
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 4 is: 0.772
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 5 is: 0.964
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 6 is: 1.157
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 7 is: 0.962
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 8 is: 1.010
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 9 is: 0.845
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 10 is: 0.797
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 11 is: 0.941
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 12 is: 0.909
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 13 is: 1.043
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 14 is: 0.795
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 15 is: 0.757 (*)
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 16 is: 0.942
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 17 is: 1.191
> Kabsch RMSD of heavy atoms in res. A[4..16],A[22..30],A[33..67],A[71..78],A[81..83],A[86..139],for model 18 is: 0.988
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[4..16],[22..30],[33..67],[71..78],[81..83],[86..139], is: 0.954
> Range of RMSD values to reference struct. is 0.757 to 1.441
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..143],for model 1 is: 0.989
> Kabsch RMSD of backb atoms in res. *[1..143],for model 2 is: 0.641
> Kabsch RMSD of backb atoms in res. *[1..143],for model 3 is: 0.910
> Kabsch RMSD of backb atoms in res. *[1..143],for model 4 is: 0.934
> Kabsch RMSD of backb atoms in res. *[1..143],for model 5 is: 0.976
> Kabsch RMSD of backb atoms in res. *[1..143],for model 6 is: 0.907
> Kabsch RMSD of backb atoms in res. *[1..143],for model 7 is: 0.688
> Kabsch RMSD of backb atoms in res. *[1..143],for model 8 is: 0.873
> Kabsch RMSD of backb atoms in res. *[1..143],for model 9 is: 0.800
> Kabsch RMSD of backb atoms in res. *[1..143],for model 10 is: 0.803
> Kabsch RMSD of backb atoms in res. *[1..143],for model 11 is: 0.636 (*)
> Kabsch RMSD of backb atoms in res. *[1..143],for model 12 is: 0.912
> Kabsch RMSD of backb atoms in res. *[1..143],for model 13 is: 1.409
> Kabsch RMSD of backb atoms in res. *[1..143],for model 14 is: 0.861
> Kabsch RMSD of backb atoms in res. *[1..143],for model 15 is: 0.857
> Kabsch RMSD of backb atoms in res. *[1..143],for model 16 is: 0.977
> Kabsch RMSD of backb atoms in res. *[1..143],for model 17 is: 0.805
> Kabsch RMSD of backb atoms in res. *[1..143],for model 18 is: 1.084
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[1..143], is: 0.892
> Range of RMSD values to reference struct. is 0.636 to 1.409
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 1 is: 1.528
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 2 is: 0.960 (*)
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 3 is: 1.243
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 4 is: 1.187
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 5 is: 1.205
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 6 is: 1.338
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 7 is: 1.031
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 8 is: 1.263
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 9 is: 1.146
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 10 is: 1.077
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 11 is: 1.024
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 12 is: 1.187
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 13 is: 1.614
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 14 is: 1.118
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 15 is: 1.161
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 16 is: 1.288
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 17 is: 1.255
> Kabsch RMSD of heavy atoms in res. *[1..143],for model 18 is: 1.384
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[1..143], is: 1.223
> Range of RMSD values to reference struct. is 0.960 to 1.614
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 0.9 0.6 0.6
All heavy atoms 1.2 0.9 0.9
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 >>>----------+
| |
| HR1958_R3Cons_em_bcr3_018.rin 0.0 2340 residues |
| |
*| Ramachandran plot: 91.0% core 8.6% allow 0.3% gener 0.1% disall |
| |
+| All Ramachandrans: 15 labelled residues (out of2340) |
+| Chi1-chi2 plots: 2 labelled residues (out of1386) |
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
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
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
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
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
4 -0.45
5 -0.16
6 -0.32
7 0.26
8 -0.70
9 0.74
10 0.85
11 -0.53
12 0.35
13 -0.14
14 -0.59
15 0.11
16 -0.58
19 0.66
20 -0.89
21 -0.43
22 -1.22
23 0.85
24 -0.26
25 -0.56
26 0.19
27 0.26
28 0.58
29 0.33
30 0.22
33 0.49
34 -0.27
35 -0.31
36 0.25
37 0.07
38 -0.77
39 -0.26
40 0.31
41 -0.34
42 -0.38
43 0.57
44 -1.29
45 -0.18
46 -0.12
47 -0.46
48 -0.79
49 -0.01
50 0.21
51 0.35
52 0.19
53 -0.05
54 -1.82
55 -1.08
56 -0.46
57 -0.04
58 -0.50
59 0.27
60 -1.58
61 -0.52
62 -0.21
63 0.04
64 0.44
65 -0.87
66 0.02
67 0.35
70 -2.62
71 0.19
72 -0.19
73 -0.18
74 0.46
75 -0.68
76 -0.29
77 0.13
78 -0.39
79 -0.13
80 -0.20
81 -0.83
82 -2.07
83 -0.62
84 -2.55
85 -0.28
86 -0.47
87 -1.11
88 -2.75
89 -0.12
90 -0.77
91 -0.29
92 -0.32
93 -0.69
94 -0.15
95 -0.56
96 -0.17
97 -0.98
98 1.07
99 -0.61
100 -0.30
101 -0.57
102 -0.16
103 -0.88
104 -0.84
105 -0.04
106 -0.89
107 -0.89
108 -0.53
109 -0.44
110 -0.48
111 -0.41
112 -1.41
113 0.53
114 -0.36
115 -0.59
116 -0.24
117 0.23
118 -0.34
119 -0.72
120 -0.20
121 -0.87
122 0.12
123 -1.45
124 0.14
125 -0.08
126 -0.70
127 0.15
128 0.48
129 -1.83
130 -0.50
131 0.33
132 0.18
133 -1.00
134 -0.56
135 -0.80
136 0.34
137 -0.26
138 -1.86
139 -1.04
#Reported_Model_Average -0.362
#Overall_Average_Reported -0.362
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
4 -0.07
5 0.18
6 0.18
7 0.46
8 0.07
9 0.88
10 0.88
11 -0.31
12 0.35
13 0.03
14 0.16
15 0.41
16 -0.26
19 0.60
20 -0.38
21 -0.16
22 -1.04
23 1.04
24 0.52
25 0.26
26 0.19
27 0.26
28 0.62
29 0.61
30 0.39
33 0.49
34 0.09
35 -0.31
36 0.72
37 0.11
38 -0.59
39 0.12
40 0.00
41 -0.18
42 -0.03
43 0.57
44 -0.21
45 0.20
46 -0.12
47 -0.16
48 -0.39
49 -0.07
50 0.50
51 0.51
52 0.19
53 0.11
54 -0.39
55 -0.46
56 -0.07
57 -0.19
58 0.09
59 0.55
60 -0.20
61 0.04
62 0.27
63 0.34
64 0.43
65 -0.02
66 0.33
67 0.14
70 -1.00
71 0.45
72 0.16
73 0.42
74 0.60
75 -0.09
76 -0.09
77 0.07
78 -0.07
79 0.35
80 0.51
81 0.21
82 -2.07
83 -0.46
84 -1.18
85 0.06
86 0.29
87 -0.19
88 -2.05
89 0.18
90 0.03
91 -0.12
92 0.03
93 -0.41
94 0.24
95 -0.32
96 -0.01
97 -0.20
98 1.07
99 -0.12
100 0.04
101 -0.17
102 0.14
103 -0.35
104 0.08
105 0.19
106 -0.11
107 -0.89
108 0.37
109 -0.44
110 -0.02
111 -0.41
112 -0.45
113 0.52
114 0.25
115 0.04
116 0.08
117 0.40
118 0.27
119 -0.02
120 0.14
121 -0.87
122 0.23
123 -0.91
124 0.34
125 -0.11
126 -0.70
127 0.20
128 0.58
129 -0.90
130 -0.15
131 0.51
132 0.31
133 -1.00
134 0.24
135 -0.80
136 0.35
137 0.24
138 -0.52
139 -0.43
#Reported_Model_Average 0.006
#Overall_Average_Reported 0.006
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
4 -0.35 -0.35 -1.39 -0.35 -0.35 -0.35 -0.35 -0.35 0.26 -0.35 -0.35 -0.35 -0.35 -0.35 0.26 -0.35 -0.35 -0.35
5 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.03 -0.61 -0.61 -0.03 -0.61 -0.61
6 1.06 1.06 0.77 1.06 0.77 0.77 1.06 1.06 0.77 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
7 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29
8 -0.68 0.29 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 0.29 -0.68 -0.68 0.29 -0.68 -0.68
9 0.17 0.34 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.34 0.17 0.17 0.17 0.34
10 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
11 0.28 -0.46 0.28 0.28 -0.46 -0.46 0.28 -0.46 -0.46 0.28 0.28 0.28 0.28 -0.46 -0.46 0.28 0.28 -0.46
12 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
13 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
14 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
15 1.18 1.18 0.71 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
16 0.09 0.09 1.07 0.09 0.26 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 1.07 0.09 0.09 0.09 0.09
19 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.55 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.55
20 0.59 0.59 0.17 0.59 0.17 0.17 0.59 0.59 0.59 0.17 0.59 0.59 0.17 0.59 0.59 0.17 0.59 0.59
21 0.17 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.34 0.17
22 0.51 0.51 0.51 0.34 0.51 0.51 0.51 0.51 0.51 0.34 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.34
23 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
24 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10
25 0.20 1.04 0.20 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 -1.21 1.04 1.04 1.04 1.04
26 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
27 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28 0.28 0.28 0.04 0.04 0.28 0.28 0.28 0.04
29 -0.26 -0.26 -0.26 0.51 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 0.51 0.51 0.51 -0.26 -0.26 -0.26 0.51 -0.26
30 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
33 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
34 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
35 0.25 0.44 0.44 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.44 0.25
36 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
37 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08
38 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 -0.84 0.71 0.71 0.71 0.71 0.71 0.71 0.71
39 0.92 0.92 0.83 0.92 0.92 0.83 0.92 0.83 0.92 0.83 0.92 0.83 0.92 0.92 0.83 0.83 0.83 0.83
40 0.95 0.95 0.95 0.95 0.95 0.79 0.79 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.79 0.95
41 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
42 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
43 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
44 -1.30 -0.83 -1.30 -1.30 -0.83 -0.83 -1.30 -1.30 -1.30 -0.83 -1.30 -0.83 -1.30 -1.30 -0.83 -1.30 -0.83 -0.83
45 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71
46 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.44 0.44 0.25 0.44 0.25 0.44 0.44 0.25 0.44 0.25 0.44
47 -0.79 -2.03 0.52 -0.79 0.52 -2.03 -0.79 0.52 0.52 -0.79 0.52 -0.79 -0.79 0.52 -0.79 -0.79 -2.03 -0.79
48 -0.42 0.41 -0.42 0.41 0.41 0.41 0.41 -0.20 -0.68 -0.42 0.41 0.41 0.41 -0.42 -0.68 -0.42 0.41 -0.68
49 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
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
51 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
52 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
53 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
54 -0.49 -0.49 0.80 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 -0.49 0.80 0.80 -0.49 0.80 -0.49 -0.49 -0.49 0.80
55 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35
56 0.80 0.80 0.80 0.80 0.80 0.80 0.80 -0.49 0.80 0.80 -0.53 -0.49 0.80 0.80 0.80 0.80 0.80 -0.49
57 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
58 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.19 0.19
59 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
60 -0.42 0.41 -0.42 -0.42 0.41 -0.42 0.41 0.41 -0.42 0.41 -0.68 -0.42 -0.42 -0.42 0.41 -0.42 -0.42 -0.42
61 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 0.19 0.84 0.84 0.84 0.84
62 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
63 0.44 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.16 0.44 0.08 0.08 0.08 0.08 0.44 0.08 0.44 0.08
64 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
65 -2.38 0.52 0.10 0.52 0.10 0.52 0.10 0.52 0.52 0.52 0.52 -2.38 0.10 -2.38 0.10 -2.38 0.52 -0.79
66 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
67 1.09 1.30 1.09 1.30 1.09 1.09 1.30 1.09 1.30 1.30 1.09 1.30 1.09 1.30 1.09 1.09 1.30 1.09
70 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
71 0.79 0.79 0.79 0.79 0.95 0.95 0.79 0.95 0.79 0.95 0.79 0.79 0.79 0.79 0.95 0.79 0.95 0.95
72 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
73 0.55 0.55 0.55 0.35 -2.01 0.55 0.35 0.55 0.35 0.35 0.35 0.55 0.55 0.55 0.55 0.55 -2.01 0.55
74 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
75 -0.20 -0.42 -0.20 -0.20 -0.42 -0.42 -0.20 -1.59 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.20 -0.20 -0.42 -0.20
76 0.35 0.35 -0.83 -0.83 0.35 0.35 0.35 -0.83 0.35 -0.83 0.35 0.35 0.35 0.35 0.35 -0.83 -0.83 0.35
77 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
78 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
79 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
80 0.47 -0.10 0.47 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 -0.10
81 0.04 0.04 0.04 0.28 0.04 0.28 0.28 0.28 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.28 0.04 0.04
82 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
83 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
84 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23
85 1.04 1.04 1.04 1.04 1.04 1.04 1.04 0.71 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04
86 -0.37 -0.37 -0.37 0.41 0.41 -0.37 0.41 -0.37 -0.37 0.41 0.41 -0.37 -0.37 0.41 -0.37 -0.37 0.41 0.41
87 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
88 0.83 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.83
89 1.50 1.07 1.07 1.50 1.07 1.07 0.09 1.50 1.50 1.50 1.50 1.50 1.07 1.07 1.50 1.07 1.50 1.50
90 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
91 0.55 0.55 0.55 0.55 -2.01 0.35 0.55 0.55 -0.83 0.55 0.55 0.35 0.35 -2.01 0.55 0.55 0.55 0.35
92 -0.03 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.03 -0.30 -0.03 -0.30 -0.30
93 0.29 0.77 0.29 0.77 0.29 0.77 0.77 0.29 0.77 0.77 0.77 1.06 0.77 1.06 0.77 1.06 0.77 0.77
94 1.00 -0.74 -0.74 -0.80 -0.80 -0.74 -0.74 -0.74 -0.74 -0.80 -0.74 -0.74 -0.80 -0.74 -0.74 -0.74 -0.74 -0.74
95 0.20 1.04 -1.21 0.20 0.20 1.04 0.20 0.54 0.20 0.20 1.04 0.20 0.54 0.54 -1.21 0.54 0.54 1.04
96 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
97 0.04 0.28 0.28 0.28 0.04 0.04 0.28 0.04 0.28 0.04 0.04 0.28 0.28 0.04 0.04 0.04 0.04 0.04
98 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
99 0.25 -0.03 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 0.25 -0.03 0.25
100 -1.33 0.14 0.14 0.14 -1.60 -1.33 0.14 -1.60 0.14 -1.33 -1.33 0.14 -1.60 0.14 -0.81 0.14 0.14 -1.33
101 0.52 0.52 0.52 0.52 0.10 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.10 0.52 0.10 0.52 0.52 0.52
102 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.92
103 -0.20 -0.68 -0.20 -0.20 -0.68 0.41 -0.42 -0.20 -0.42 -0.68 -0.68 -0.42 0.41 0.41 -0.20 -0.42 -0.20 0.41
104 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 0.41 0.41
105 1.50 1.50 1.07 1.07 1.50 1.07 1.50 1.07 1.07 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.07 1.07
106 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.80 -0.74 -0.74 -0.74 -0.74 -0.74
107 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
108 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20
109 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
110 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
111 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
112 0.95 0.95 0.79 0.95 0.79 0.95 0.95 0.79 0.95 0.95 0.79 0.95 0.95 0.95 0.95 0.95 0.95 0.79
113 1.09 1.30 1.30 1.30 1.30 1.30 1.09 1.09 1.09 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
114 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
115 0.84 0.84 0.84 0.84 0.84 0.84 0.84 -0.41 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84
116 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
117 1.07 1.07 0.26 1.07 0.26 0.26 1.07 0.26 0.26 1.07 0.26 0.26 0.26 0.26 0.26 1.07 0.26 0.26
118 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
119 -0.09 -0.09 -0.74 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.74 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09
120 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
121 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
122 0.71 -0.84 0.71 0.71 0.71 -0.84 0.71 -0.84 0.71 0.71 0.71 0.71 0.71 0.71 0.71 -0.84 -0.84 -0.84
123 0.34 0.34 0.51 0.51 0.34 0.34 0.51 0.51 0.51 0.34 0.51 0.51 0.34 0.34 0.34 0.34 0.34 0.34
124 0.20 -0.41 0.20 -0.41 -0.41 -0.41 -0.41 0.20 -0.41 -0.41 0.20 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 0.20
125 0.71 0.71 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 0.71 0.71 -0.84 -0.84 -0.84 0.71
126 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
127 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
128 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
129 0.80 -0.05 0.80 0.80 -0.05 -0.05 0.80 0.80 -0.05 0.80 0.80 0.80 -0.05 -0.05 -0.05 -0.05 -0.05 -0.05
130 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
131 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
132 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
133 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
134 -0.68 -0.68 -0.42 -0.42 0.41 -0.42 -0.42 0.41 0.41 0.41 -0.42 -0.42 -0.42 -0.68 0.41 -0.42 -0.42 -0.68
135 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
136 0.79 0.79 0.79 0.95 0.79 0.95 0.79 0.79 0.95 0.95 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
137 0.44 0.44 0.08 0.44 0.44 0.08 0.44 0.16 1.18 0.44 0.44 0.44 0.08 0.44 0.16 0.44 0.44 0.16
138 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
139 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65
#Reported_Model_Average 0.469 0.482 0.445 0.505 0.428 0.430 0.488 0.426 0.463 0.469 0.470 0.457 0.477 0.446 0.455 0.448 0.443 0.444
#Overall_Average_Reported 0.458
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
4 -0.35 -0.35 -1.39 -0.35 -0.35 -0.35 -0.35 -0.35 0.26 -0.35 -0.35 -0.35 -0.35 -0.35 0.26 -0.35 -0.35 -0.35
5 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.61 -0.03 -0.61 -0.61 -0.03 -0.61 -0.61
6 1.06 1.06 0.77 1.06 0.77 0.77 1.06 1.06 0.77 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
7 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29
8 -0.68 0.29 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 0.29 -0.68 -0.68 0.29 -0.68 -0.68
9 0.17 0.34 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.34 0.17 0.17 0.17 0.34
10 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
11 0.28 -0.46 0.28 0.28 -0.46 -0.46 0.28 -0.46 -0.46 0.28 0.28 0.28 0.28 -0.46 -0.46 0.28 0.28 -0.46
12 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
13 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
14 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
15 1.18 1.18 0.71 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
16 0.09 0.09 1.07 0.09 0.26 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 1.07 0.09 0.09 0.09 0.09
19 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.55 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.55
20 0.59 0.59 0.17 0.59 0.17 0.17 0.59 0.59 0.59 0.17 0.59 0.59 0.17 0.59 0.59 0.17 0.59 0.59
21 0.17 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.34 0.17
22 0.51 0.51 0.51 0.34 0.51 0.51 0.51 0.51 0.51 0.34 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.34
23 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
24 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10
25 0.20 1.04 0.20 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 -1.21 1.04 1.04 1.04 1.04
26 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
27 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28 0.28 0.28 0.04 0.04 0.28 0.28 0.28 0.04
29 -0.26 -0.26 -0.26 0.51 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 0.51 0.51 0.51 -0.26 -0.26 -0.26 0.51 -0.26
30 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
33 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
34 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
35 0.25 0.44 0.44 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.44 0.25
36 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
37 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08
38 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 -0.84 0.71 0.71 0.71 0.71 0.71 0.71 0.71
39 0.92 0.92 0.83 0.92 0.92 0.83 0.92 0.83 0.92 0.83 0.92 0.83 0.92 0.92 0.83 0.83 0.83 0.83
40 0.95 0.95 0.95 0.95 0.95 0.79 0.79 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.79 0.95
41 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
42 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
43 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
44 -1.30 -0.83 -1.30 -1.30 -0.83 -0.83 -1.30 -1.30 -1.30 -0.83 -1.30 -0.83 -1.30 -1.30 -0.83 -1.30 -0.83 -0.83
45 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71
46 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.44 0.44 0.25 0.44 0.25 0.44 0.44 0.25 0.44 0.25 0.44
47 -0.79 -2.03 0.52 -0.79 0.52 -2.03 -0.79 0.52 0.52 -0.79 0.52 -0.79 -0.79 0.52 -0.79 -0.79 -2.03 -0.79
48 -0.42 0.41 -0.42 0.41 0.41 0.41 0.41 -0.20 -0.68 -0.42 0.41 0.41 0.41 -0.42 -0.68 -0.42 0.41 -0.68
49 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
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
51 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
52 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
53 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
54 -0.49 -0.49 0.80 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 -0.49 0.80 0.80 -0.49 0.80 -0.49 -0.49 -0.49 0.80
55 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35
56 0.80 0.80 0.80 0.80 0.80 0.80 0.80 -0.49 0.80 0.80 -0.53 -0.49 0.80 0.80 0.80 0.80 0.80 -0.49
57 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
58 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.19 0.19
59 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
60 -0.42 0.41 -0.42 -0.42 0.41 -0.42 0.41 0.41 -0.42 0.41 -0.68 -0.42 -0.42 -0.42 0.41 -0.42 -0.42 -0.42
61 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 0.19 0.84 0.84 0.84 0.84
62 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
63 0.44 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.16 0.44 0.08 0.08 0.08 0.08 0.44 0.08 0.44 0.08
64 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
65 -2.38 0.52 0.10 0.52 0.10 0.52 0.10 0.52 0.52 0.52 0.52 -2.38 0.10 -2.38 0.10 -2.38 0.52 -0.79
66 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
67 1.09 1.30 1.09 1.30 1.09 1.09 1.30 1.09 1.30 1.30 1.09 1.30 1.09 1.30 1.09 1.09 1.30 1.09
70 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
71 0.79 0.79 0.79 0.79 0.95 0.95 0.79 0.95 0.79 0.95 0.79 0.79 0.79 0.79 0.95 0.79 0.95 0.95
72 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
73 0.55 0.55 0.55 0.35 -2.01 0.55 0.35 0.55 0.35 0.35 0.35 0.55 0.55 0.55 0.55 0.55 -2.01 0.55
74 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
75 -0.20 -0.42 -0.20 -0.20 -0.42 -0.42 -0.20 -1.59 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.20 -0.20 -0.42 -0.20
76 0.35 0.35 -0.83 -0.83 0.35 0.35 0.35 -0.83 0.35 -0.83 0.35 0.35 0.35 0.35 0.35 -0.83 -0.83 0.35
77 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
78 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
79 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
80 0.47 -0.10 0.47 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 -0.10
81 0.04 0.04 0.04 0.28 0.04 0.28 0.28 0.28 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.28 0.04 0.04
82 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
83 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
84 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23
85 1.04 1.04 1.04 1.04 1.04 1.04 1.04 0.71 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04
86 -0.37 -0.37 -0.37 0.41 0.41 -0.37 0.41 -0.37 -0.37 0.41 0.41 -0.37 -0.37 0.41 -0.37 -0.37 0.41 0.41
87 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
88 0.83 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.83
89 1.50 1.07 1.07 1.50 1.07 1.07 0.09 1.50 1.50 1.50 1.50 1.50 1.07 1.07 1.50 1.07 1.50 1.50
90 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
91 0.55 0.55 0.55 0.55 -2.01 0.35 0.55 0.55 -0.83 0.55 0.55 0.35 0.35 -2.01 0.55 0.55 0.55 0.35
92 -0.03 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.03 -0.30 -0.03 -0.30 -0.30
93 0.29 0.77 0.29 0.77 0.29 0.77 0.77 0.29 0.77 0.77 0.77 1.06 0.77 1.06 0.77 1.06 0.77 0.77
94 1.00 -0.74 -0.74 -0.80 -0.80 -0.74 -0.74 -0.74 -0.74 -0.80 -0.74 -0.74 -0.80 -0.74 -0.74 -0.74 -0.74 -0.74
95 0.20 1.04 -1.21 0.20 0.20 1.04 0.20 0.54 0.20 0.20 1.04 0.20 0.54 0.54 -1.21 0.54 0.54 1.04
96 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
97 0.04 0.28 0.28 0.28 0.04 0.04 0.28 0.04 0.28 0.04 0.04 0.28 0.28 0.04 0.04 0.04 0.04 0.04
98 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
99 0.25 -0.03 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 0.25 -0.03 0.25
100 -1.33 0.14 0.14 0.14 -1.60 -1.33 0.14 -1.60 0.14 -1.33 -1.33 0.14 -1.60 0.14 -0.81 0.14 0.14 -1.33
101 0.52 0.52 0.52 0.52 0.10 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.10 0.52 0.10 0.52 0.52 0.52
102 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.92
103 -0.20 -0.68 -0.20 -0.20 -0.68 0.41 -0.42 -0.20 -0.42 -0.68 -0.68 -0.42 0.41 0.41 -0.20 -0.42 -0.20 0.41
104 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 0.41 0.41
105 1.50 1.50 1.07 1.07 1.50 1.07 1.50 1.07 1.07 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.07 1.07
106 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.80 -0.74 -0.74 -0.74 -0.74 -0.74
107 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
108 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.20
109 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
110 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
111 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
112 0.95 0.95 0.79 0.95 0.79 0.95 0.95 0.79 0.95 0.95 0.79 0.95 0.95 0.95 0.95 0.95 0.95 0.79
113 1.09 1.30 1.30 1.30 1.30 1.30 1.09 1.09 1.09 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
114 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
115 0.84 0.84 0.84 0.84 0.84 0.84 0.84 -0.41 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84
116 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
117 1.07 1.07 0.26 1.07 0.26 0.26 1.07 0.26 0.26 1.07 0.26 0.26 0.26 0.26 0.26 1.07 0.26 0.26
118 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
119 -0.09 -0.09 -0.74 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.74 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09
120 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
121 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
122 0.71 -0.84 0.71 0.71 0.71 -0.84 0.71 -0.84 0.71 0.71 0.71 0.71 0.71 0.71 0.71 -0.84 -0.84 -0.84
123 0.34 0.34 0.51 0.51 0.34 0.34 0.51 0.51 0.51 0.34 0.51 0.51 0.34 0.34 0.34 0.34 0.34 0.34
124 0.20 -0.41 0.20 -0.41 -0.41 -0.41 -0.41 0.20 -0.41 -0.41 0.20 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 0.20
125 0.71 0.71 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 0.71 0.71 -0.84 -0.84 -0.84 0.71
126 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
127 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
128 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
129 0.80 -0.05 0.80 0.80 -0.05 -0.05 0.80 0.80 -0.05 0.80 0.80 0.80 -0.05 -0.05 -0.05 -0.05 -0.05 -0.05
130 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
131 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
132 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
133 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
134 -0.68 -0.68 -0.42 -0.42 0.41 -0.42 -0.42 0.41 0.41 0.41 -0.42 -0.42 -0.42 -0.68 0.41 -0.42 -0.42 -0.68
135 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
136 0.79 0.79 0.79 0.95 0.79 0.95 0.79 0.79 0.95 0.95 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
137 0.44 0.44 0.08 0.44 0.44 0.08 0.44 0.16 1.18 0.44 0.44 0.44 0.08 0.44 0.16 0.44 0.44 0.16
138 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
139 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65
#Reported_Model_Average 0.469 0.482 0.445 0.505 0.428 0.430 0.488 0.426 0.463 0.469 0.470 0.457 0.477 0.446 0.455 0.448 0.443 0.444
#Overall_Average_Reported 0.458
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
4.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
5.000 1 1 1 0 1 0 0 1 1 1 0 1 1 0 0 1 0 1
6.000 0 2 1 2 2 0 0 2 0 1 0 0 0 1 0 0 0 1
7.000 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 1 1 0
8.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
13.000 0 0 0 0 0 0 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
15.000 0 0 1 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0
16.000 2 2 1 0 0 0 1 2 2 1 0 0 0 1 0 0 0 1
19.000 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0
20.000 1 1 0 0 0 0 1 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
22.000 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 0 0 0 0 0 0 0
24.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0
26.000 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0
27.000 0 0 1 0 1 0 0 0 0 0 0 1 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
29.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
30.000 0 0 2 2 0 0 0 0 0 1 2 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
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0
39.000 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0
40.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
41.000 1 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1
42.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
43.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
44.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
45.000 0 1 1 0 0 0 0 2 0 1 0 1 0 1 1 1 1 0
46.000 0 1 0 0 0 0 0 1 0 1 0 1 0 1 0 1 0 0
47.000 0 0 1 0 1 1 2 1 0 2 1 0 0 0 1 0 1 1
48.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1
49.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
50.000 1 0 1 0 0 0 1 1 1 1 0 0 0 1 1 0 0 1
51.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
52.000 0 1 0 0 1 0 0 0 1 0 0 1 0 1 0 0 0 0
53.000 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0
54.000 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0
55.000 2 0 0 2 0 0 2 0 0 0 0 1 0 0 0 0 1 0
56.000 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
57.000 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1
58.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59.000 0 0 0 1 1 0 0 1 0 1 0 0 0 1 0 0 0 0
60.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
61.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
62.000 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
63.000 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 1 0 0 0 0 1 0 1 2 0 1 0 1 0 0 0 0
66.000 0 0 0 1 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 1 1 1 0 0 0 1 0 2
70.000 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0
71.000 0 0 0 0 1 0 0 1 0 0 0 0 1 1 0 0 1 1
72.000 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 1 0 0 0 0 0 0 0 0 0
74.000 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 1 1 1
75.000 1 4 4 2 4 2 0 1 2 3 3 3 3 3 1 3 3 2
76.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
77.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
78.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
79.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
80.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
81.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
82.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
83.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
84.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
85.000 1 2 2 1 2 1 0 1 2 2 2 2 2 2 0 2 2 1
86.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
87.000 0 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1
88.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
89.000 0 0 0 0 1 0 0 0 1 0 1 1 0 1 1 1 1 1
90.000 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
92.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
93.000 4 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
94.000 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
95.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
96.000 0 0 1 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0
97.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
98.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
99.000 0 0 0 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0
100.000 0 1 0 0 0 0 1 0 1 1 0 1 0 1 0 0 0 0
101.000 1 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
102.000 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0
103.000 1 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0
104.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
105.000 0 1 0 1 1 0 0 0 0 1 0 0 1 0 1 0 0 0
106.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
107.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
108.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
109.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
110.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
111.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
112.000 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
113.000 0 2 0 0 1 0 0 0 1 0 0 1 0 1 0 0 0 0
114.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
115.000 0 1 1 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0
116.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
117.000 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1
118.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1
119.000 0 0 0 0 1 0 0 1 0 0 0 0 1 1 0 0 1 1
120.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
121.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
122.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
123.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
124.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
125.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
126.000 0 1 0 0 1 2 0 0 0 0 1 0 1 1 0 1 1 1
127.000 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0
128.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
129.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
130.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
131.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
132.000 1 0 0 0 0 1 0 0 0 0 1 0 1 0 0 1 1 0
133.000 1 1 1 0 1 0 0 1 1 1 0 1 0 0 0 0 0 1
134.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
135.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
136.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
137.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
138.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
139.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.154 0.300 0.208 0.169 0.192 0.108 0.123 0.162 0.169 0.223 0.146 0.177 0.146 0.162 0.062 0.123 0.131 0.192
#Overall_Average_Reported 0.164
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 103 GLU 1HG :A 101 GLN 2HG : -0.559: 0
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.515: 0
: 2244:A 93 LEU CD1 :A 93 LEU O : -0.511: 0
: 2244:A 93 LEU O :A 93 LEU 2HD1 : -0.404: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.470: 0
: 2244:A 17 LEU 2HB :A 16 ILE O : -0.440: 0
: 2244:A 94 VAL 1HG2 :A 69 VAL 3HG2 : -0.443: 0
: 2244:A 55 LYS 2HB :A 55 LYS 2HE : -0.434: 0
: 2244:A 41 THR HA :A 20 SER 2HB : -0.433: 0
: 2244:A 5 ASP HA :A 133 ALA O : -0.418: 0
: 2244:A 63 VAL HB :A 132 SER 2HB : -0.407: 0
#sum2 ::4.90 clashscore : 4.90 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251832 potential dots:15740.0 A^2:11 bumps:11 bumps B<40:841 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 3 LYS 2HG :A 3 LYS O : -0.570: 0
: 2244:A 95 HIS 1HB :A 122 PHE CD1 : -0.557: 0
: 2244:A 75 GLU 2HB :A 85 PHE 2HB : -0.536: 0
: 2244:A 75 GLU 1HG :A 87 GLN HA : -0.492: 0
: 2244:A 85 PHE 2HB :A 75 GLU CB : -0.442: 0
: 2244:A 115 ARG 2HB :A 75 GLU 1HB : -0.441: 0
: 2244:A 79 SER O :A 80 LYS 1HB : -0.521: 0
: 2244:A 68 PHE C :A 69 VAL 2HG2 : -0.505: 0
: 2244:A 69 VAL CG2 :A 68 PHE O : -0.476: 0
: 2244:A 68 PHE C :A 69 VAL CG2 : -0.436: 0
: 2244:A 69 VAL 2HG1 :A 126 ALA 1HB : -0.428: 0
: 2244:A 16 ILE 1HG1 :A 17 LEU HG : -0.503: 0
: 2244:A 16 ILE O :A 17 LEU 1HB : -0.416: 0
: 2244:A 20 SER 2HB :A 41 THR HA : -0.500: 0
: 2244:A 134 GLU HA :A 4 ILE O : -0.491: 0
: 2244:A 112 THR 2HG2 :A 56 HIS HA : -0.466: 0
: 2244:A 112 THR HG1 :A 113 TYR HD1 : -0.434: 0
: 2244:A 113 TYR CE2 :A 52 CYS SG : -0.405: 0
: 2244:A 100 LEU 1HD1 :A 65 GLN 2HB : -0.462: 0
: 2244:A 5 ASP HA :A 133 ALA O : -0.444: 0
: 2244:A 6 LEU HA :A 11 GLU 2HG : -0.425: 0
: 2244:A 57 VAL CG2 :A 6 LEU 3HD1 : -0.409: 0
: 2244:A 46 PRO C :A 45 PHE HA : -0.423: 0
: 2244:A 81 GLU 2HB :A 82 PRO 1HD : -0.408: 0
: 2244:A 105 ILE HB :A 62 LEU 1HB : -0.406: 0
#sum2 ::11.14 clashscore : 11.14 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251739 potential dots:15730.0 A^2:25 bumps:25 bumps B<40:747.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.516: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.478: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.453: 0
: 2244:A 75 GLU 1HB :A 115 ARG 2HB : -0.407: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.488: 0
: 2244:A 30 ILE 2HG2 :A 15 VAL 1HG2 : -0.480: 0
: 2244:A 31 ILE 2HG1 :A 30 ILE 3HG2 : -0.470: 0
: 2244:A 69 VAL HB :A 68 PHE O : -0.454: 0
: 2244:A 103 GLU 2HG :A 101 GLN 2HG : -0.440: 0
: 2244:A 101 GLN 1HB :A 96 THR 1HG2 : -0.422: 0
: 2244:A 47 GLN 2HG :A 45 PHE HA : -0.432: 0
: 2244:A 57 VAL HB :A 6 LEU 3HD1 : -0.428: 0
: 2244:A 54 HIS 1HB :A 53 PHE O : -0.416: 0
: 2244:A 133 ALA O :A 5 ASP HA : -0.410: 0
: 2244:A 27 PRO 2HD :A 26 PRO HA : -0.403: 0
#sum2 ::6.68 clashscore : 6.68 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251809 potential dots:15740.0 A^2:15 bumps:15 bumps B<40:814.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.583: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.428: 0
: 2244:A 30 ILE 2HG2 :A 15 VAL 1HG2 : -0.520: 0
: 2244:A 31 ILE 3HG2 :A 30 ILE 3HG2 : -0.421: 0
: 2244:A 31 ILE HB :A 7 CYS O : -0.400: 0
: 2244:A 66 SER HA :A 128 VAL HA : -0.496: 0
: 2244:A 55 LYS 2HB :A 55 LYS 2HE : -0.451: 0
: 2244:A 96 THR HB :A 99 GLN 1HB : -0.429: 0
: 2244:A 54 HIS 1HB :A 53 PHE O : -0.424: 0
: 2244:A 57 VAL HB :A 6 LEU 3HD1 : -0.409: 0
: 2244:A 59 ILE 1HG1 :A 6 LEU 2HD1 : -0.400: 0
: 2244:A 105 ILE 2HG1 :A 103 GLU 2HG : -0.402: 0
#sum2 ::5.35 clashscore : 5.35 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251652 potential dots:15730.0 A^2:12 bumps:12 bumps B<40:832.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.492: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.483: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.452: 0
: 2244:A 75 GLU 1HB :A 115 ARG 2HB : -0.412: 0
: 2244:A 119 VAL HB :A 71 THR HB : -0.450: 0
: 2244:A 105 ILE 1HG2 :A 89 ILE 1HG2 : -0.444: 0
: 2244:A 57 VAL HB :A 6 LEU 3HD1 : -0.443: 0
: 2244:A 59 ILE 1HG1 :A 6 LEU 2HD1 : -0.424: 0
: 2244:A 47 GLN 1HB :A 19 THR CB : -0.432: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.415: 0
: 2244:A 27 PRO 2HD :A 26 PRO HA : -0.412: 0
: 2244:A 133 ALA O :A 5 ASP HA : -0.404: 0
: 2244:A 113 TYR CE2 :A 52 CYS SG : -0.403: 0
#sum2 ::5.79 clashscore : 5.79 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251795 potential dots:15740.0 A^2:13 bumps:13 bumps B<40:829 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 47 GLN 1HB :A 118 ILE HB : -0.485: 0
: 2244:A 41 THR 2HG2 :A 126 ALA H : -0.475: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.466: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.458: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.406: 0
: 2244:A 7 CYS 1HB :A 132 SER HA : -0.454: 0
: 2244:A 32 ASP N :A 31 ILE 2HG2 : -0.423: 0
: 2244:A 69 VAL C :A 121 ALA HA : -0.418: 0
: 2244:A 53 PHE O :A 54 HIS 1HB : -0.406: 0
#sum2 ::4.01 clashscore : 4.01 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251637 potential dots:15730.0 A^2:9 bumps:9 bumps B<40:776.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 69 VAL 2HG1 :A 70 GLN N : -0.557: 0
: 2244:A 70 GLN N :A 69 VAL CG1 : -0.492: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.468: 0
: 2244:A 41 THR HA :A 20 SER 2HB : -0.466: 0
: 2244:A 100 LEU 1HD1 :A 65 GLN 2HB : -0.449: 0
: 2244:A 102 ASN N :A 102 ASN 2HD2 : -0.446: 0
: 2244:A 55 LYS 2HE :A 55 LYS 2HB : -0.434: 0
: 2244:A 96 THR HB :A 99 GLN 1HB : -0.417: 0
: 2244:A 47 GLN 2HE2 :A 47 GLN 2HB : -0.413: 0
#sum2 ::4.01 clashscore : 4.01 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251499 potential dots:15720.0 A^2:9 bumps:9 bumps B<40:821.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 47 GLN 2HG :A 45 PHE HA : -0.587: 0
: 2244:A 46 PRO C :A 45 PHE HA : -0.406: 0
: 2244:A 17 LEU 2HB :A 16 ILE O : -0.500: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.458: 0
: 2244:A 75 GLU 1HB :A 115 ARG 2HB : -0.481: 0
: 2244:A 77 SER 2HB :A 85 PHE 2HB : -0.477: 0
: 2244:A 119 VAL HB :A 71 THR HB : -0.465: 0
: 2244:A 38 PHE O :A 25 HIS 2HB : -0.449: 0
: 2244:A 59 ILE 1HG1 :A 6 LEU 2HD1 : -0.438: 0
: 2244:A 57 VAL HB :A 6 LEU 3HD1 : -0.402: 0
: 2244:A 133 ALA O :A 5 ASP HA : -0.402: 0
#sum2 ::4.90 clashscore : 4.90 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251909 potential dots:15740.0 A^2:11 bumps:11 bumps B<40:785.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.590: 0
: 2244:A 85 PHE 2HB :A 75 GLU CB : -0.420: 0
: 2244:A 89 ILE HB :A 74 ILE HB : -0.507: 0
: 2244:A 100 LEU 1HD1 :A 65 GLN 2HB : -0.489: 0
: 2244:A 96 THR HB :A 99 GLN 1HB : -0.484: 0
: 2244:A 5 ASP HA :A 133 ALA O : -0.479: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.479: 0
: 2244:A 17 LEU 2HB :A 16 ILE O : -0.438: 0
: 2244:A 69 VAL O :A 93 LEU 1HB : -0.451: 0
: 2244:A 113 TYR CE2 :A 52 CYS SG : -0.415: 0
: 2244:A 40 THR HA :A 127 SER HA : -0.413: 0
: 2244:A 117 ILE HB :A 73 LYS 1HB : -0.411: 0
#sum2 ::5.35 clashscore : 5.35 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251693 potential dots:15730.0 A^2:12 bumps:12 bumps B<40:806.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.543: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.484: 0
: 2244:A 75 GLU 1HB :A 115 ARG 2HB : -0.433: 0
: 2244:A 46 PRO C :A 45 PHE HA : -0.496: 0
: 2244:A 5 ASP HA :A 133 ALA O : -0.494: 0
: 2244:A 47 GLN 1HG :A 41 THR HB : -0.472: 0
: 2244:A 39 TRP HH2 :A 47 GLN 2HG : -0.453: 0
: 2244:A 30 ILE 1HD1 :A 39 TRP CE3 : -0.429: 0
: 2244:A 105 ILE 2HG1 :A 103 GLU 2HG : -0.453: 0
: 2244:A 101 GLN O :A 65 GLN HA : -0.436: 0
: 2244:A 100 LEU 2HD2 :A 65 GLN 1HG : -0.430: 0
: 2244:A 67 TYR 2HB :A 68 PHE CD1 : -0.418: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.411: 0
: 2244:A 59 ILE 1HG1 :A 6 LEU 2HD1 : -0.408: 0
: 2244:A 96 THR HB :A 99 GLN 1HB : -0.408: 0
#sum2 ::6.68 clashscore : 6.68 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251594 potential dots:15720.0 A^2:15 bumps:15 bumps B<40:815.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 67 TYR O :A 68 PHE 1HB : -0.530: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.400: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.478: 0
: 2244:A 47 GLN 1HG :A 19 THR 1HG2 : -0.478: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.474: 0
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.463: 0
: 2244:A 89 ILE HB :A 74 ILE HB : -0.467: 0
: 2244:A 30 ILE 2HG2 :A 15 VAL 1HG2 : -0.467: 0
: 2244:A 7 CYS 1HB :A 132 SER HA : -0.467: 0
: 2244:A 31 ILE 3HG2 :A 30 ILE 3HG2 : -0.460: 0
: 2244:A 38 PHE O :A 25 HIS 2HB : -0.452: 0
#sum2 ::4.90 clashscore : 4.90 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251687 potential dots:15730.0 A^2:11 bumps:11 bumps B<40:778.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 46 PRO C :A 45 PHE HA : -0.484: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.469: 0
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.467: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.431: 0
: 2244:A 100 LEU 1HD1 :A 65 GLN 2HB : -0.453: 0
: 2244:A 67 TYR 1HB :A 127 SER 2HB : -0.424: 0
: 2244:A 68 PHE O :A 69 VAL C : -0.423: 0
: 2244:A 89 ILE HB :A 74 ILE HB : -0.423: 0
: 2244:A 112 THR 2HG2 :A 56 HIS HA : -0.422: 0
: 2244:A 55 LYS 1HB :A 140 ASN HA : -0.419: 0
: 2244:A 27 PRO 2HD :A 26 PRO HA : -0.414: 0
: 2244:A 133 ALA O :A 5 ASP HA : -0.410: 0
: 2244:A 113 TYR CE2 :A 52 CYS SG : -0.400: 0
#sum2 ::5.79 clashscore : 5.79 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251611 potential dots:15730.0 A^2:13 bumps:13 bumps B<40:807.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 7 CYS 1HB :A 132 SER HA : -0.502: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.492: 0
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.456: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.430: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.463: 0
: 2244:A 119 VAL HB :A 71 THR HB : -0.431: 0
: 2244:A 117 ILE 1HG1 :A 48 GLU 1HG : -0.423: 0
: 2244:A 51 ILE 1HG1 :A 15 VAL 2HG2 : -0.421: 0
: 2244:A 62 LEU 1HB :A 105 ILE HB : -0.413: 0
: 2244:A 5 ASP 2HB :A 8 LEU HG : -0.407: 0
#sum2 ::4.46 clashscore : 4.46 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251787 potential dots:15740.0 A^2:10 bumps:10 bumps B<40:854.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.501: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.498: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.420: 0
: 2244:A 100 LEU 1HD1 :A 65 GLN 2HB : -0.479: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.458: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.431: 0
: 2244:A 89 ILE 2HG1 :A 107 ALA 2HB : -0.426: 0
: 2244:A 59 ILE 1HG1 :A 6 LEU 2HD1 : -0.417: 0
: 2244:A 46 PRO C :A 45 PHE HA : -0.411: 0
: 2244:A 119 VAL HB :A 71 THR HB : -0.406: 0
: 2244:A 113 TYR CE2 :A 52 CYS SG : -0.405: 0
: 2244:A 3 LYS 1HB :A 2 ARG O : -0.403: 0
#sum2 ::5.35 clashscore : 5.35 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251794 potential dots:15740.0 A^2:12 bumps:12 bumps B<40:855.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 87 GLN HA :A 75 GLU 2HG : -0.499: 0
: 2244:A 89 ILE 2HD1 :A 105 ILE 1HG2 : -0.466: 0
: 2244:A 118 ILE 3HG2 :A 69 VAL 3HG1 : -0.422: 0
: 2244:A 17 LEU 1HB :A 50 ILE 2HD1 : -0.409: 0
: 2244:A 45 PHE HA :A 47 GLN 1HG : -0.402: 0
#sum2 ::2.23 clashscore : 2.23 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251880 potential dots:15740.0 A^2:5 bumps:5 bumps B<40:853.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.468: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.454: 0
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.409: 0
: 2244:A 5 ASP 2HB :A 8 LEU HG : -0.456: 0
: 2244:A 7 CYS 1HB :A 132 SER HA : -0.456: 0
: 2244:A 68 PHE O :A 69 VAL CG2 : -0.450: 0
: 2244:A 67 TYR O :A 68 PHE 1HB : -0.447: 0
: 2244:A 69 VAL 2HG2 :A 68 PHE O : -0.430: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.408: 0
: 2244:A 46 PRO C :A 45 PHE HA : -0.430: 0
: 2244:A 89 ILE 1HD1 :A 74 ILE 2HD1 : -0.414: 0
#sum2 ::4.90 clashscore : 4.90 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251570 potential dots:15720.0 A^2:11 bumps:11 bumps B<40:830.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.520: 0
: 2244:A 87 GLN HA :A 75 GLU 1HG : -0.478: 0
: 2244:A 75 GLU CB :A 85 PHE 2HB : -0.443: 0
: 2244:A 89 ILE HB :A 74 ILE HB : -0.474: 0
: 2244:A 141 LEU H :A 55 LYS HA : -0.473: 0
: 2244:A 8 LEU HA :A 31 ILE HB : -0.454: 0
: 2244:A 7 CYS 1HB :A 132 SER HA : -0.447: 0
: 2244:A 47 GLN 2HG :A 45 PHE HA : -0.424: 0
: 2244:A 119 VAL HB :A 71 THR HB : -0.418: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.415: 0
#sum2 ::4.46 clashscore : 4.46 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251660 potential dots:15730.0 A^2:10 bumps:10 bumps B<40:881.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2244:A 67 TYR O :A 68 PHE 1HB : -0.546: 0
: 2244:A 126 ALA HA :A 68 PHE 1HB : -0.471: 0
: 2244:A 67 TYR O :A 68 PHE CB : -0.455: 0
: 2244:A 16 ILE 2HG1 :A 50 ILE HB : -0.516: 0
: 2244:A 87 GLN HA :A 75 GLU 2HG : -0.473: 0
: 2244:A 85 PHE 2HB :A 75 GLU 2HB : -0.433: 0
: 2244:A 41 THR 2HG2 :A 43 GLY H : -0.464: 0
: 2244:A 136 THR 2HG2 :A 2 ARG HA : -0.458: 0
: 2244:A 2 ARG 2HB :A 1 MET O : -0.448: 0
: 2244:A 89 ILE HB :A 74 ILE HB : -0.436: 0
: 2244:A 5 ASP HA :A 133 ALA O : -0.433: 0
: 2244:A 117 ILE 1HG1 :A 48 GLU 1HG : -0.420: 0
: 2244:A 57 VAL HB :A 6 LEU 3HD1 : -0.418: 0
: 2244:A 49 PHE 2HB :A 18 ALA HA : -0.416: 0
: 2244:A 119 VAL HB :A 71 THR HB : -0.415: 0
: 2244:A 47 GLN 1HB :A 118 ILE HB : -0.414: 0
#sum2 ::7.13 clashscore : 7.13 clashscore B<40
#summary::2244 atoms:2244 atoms B<40:251701 potential dots:15730.0 A^2:16 bumps:16 bumps B<40:804.5 score
Output from PDB validation software
Summary from PDB validation
May. 10, 04:58:20 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 0.010 Angstroms
The following table contains a list of the covalent bonds
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 Bond Dictionary
Name ID Number Distance Value
------------------------------------------------------------------------
0.065 PRO A 82 2 CD - N 1.538 1.473
0.062 PRO A 82 10 CD - N 1.535 1.473
0.061 PRO A 82 17 CD - N 1.534 1.473
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.7 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
-7.6 CYS A 7 1 N - CA - CB 102.9 110.5
-7.7 CYS A 52 1 N - CA - CB 102.8 110.5
-7.8 CYS A 7 2 N - CA - CB 102.7 110.5
-7.4 CYS A 52 2 N - CA - CB 103.1 110.5
-7.7 CYS A 7 3 N - CA - CB 102.8 110.5
-7.6 CYS A 52 3 N - CA - CB 102.9 110.5
-7.8 CYS A 7 4 N - CA - CB 102.7 110.5
-7.5 CYS A 52 4 N - CA - CB 103.0 110.5
-7.8 CYS A 7 5 N - CA - CB 102.7 110.5
-7.5 CYS A 52 5 N - CA - CB 103.0 110.5
-7.9 CYS A 7 6 N - CA - CB 102.6 110.5
-7.6 CYS A 52 6 N - CA - CB 102.9 110.5
-8.0 CYS A 7 7 N - CA - CB 102.5 110.5
-7.6 CYS A 52 7 N - CA - CB 102.9 110.5
-8.0 CYS A 7 8 N - CA - CB 102.5 110.5
-7.6 CYS A 52 8 N - CA - CB 102.9 110.5
-7.5 CYS A 52 9 N - CA - CB 103.0 110.5
-8.1 CYS A 7 10 N - CA - CB 102.4 110.5
-7.7 CYS A 52 10 N - CA - CB 102.8 110.5
-7.9 CYS A 7 11 N - CA - CB 102.6 110.5
-7.7 CYS A 52 11 N - CA - CB 102.8 110.5
-7.8 CYS A 7 12 N - CA - CB 102.7 110.5
-7.6 CYS A 52 12 N - CA - CB 102.9 110.5
-7.9 CYS A 52 13 N - CA - CB 102.6 110.5
-7.7 CYS A 52 14 N - CA - CB 102.8 110.5
-7.6 CYS A 52 15 N - CA - CB 102.9 110.5
-7.8 CYS A 7 16 N - CA - CB 102.7 110.5
-7.8 CYS A 52 16 N - CA - CB 102.7 110.5
-7.9 CYS A 7 17 N - CA - CB 102.6 110.5
-7.6 CYS A 52 17 N - CA - CB 102.9 110.5
-7.8 CYS A 7 18 N - CA - CB 102.7 110.5
-7.5 CYS A 52 18 N - CA - CB 103.0 110.5
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 29 1HD2
1 A ASN 29 2HD2
1 A ASN 34 1HD2
1 A ASN 34 2HD2
1 A GLN 47 1HE2
1 A GLN 47 2HE2
1 A GLN 65 1HE2
1 A GLN 65 2HE2
1 A GLN 70 1HE2
1 A GLN 70 2HE2
1 A GLN 87 1HE2
1 A GLN 87 2HE2
1 A GLN 99 1HE2
1 A GLN 99 2HE2
1 A GLN 101 1HE2
1 A GLN 101 2HE2
1 A ASN 102 1HD2
1 A ASN 102 2HD2
1 A ASN 140 1HD2
1 A ASN 140 2HD2
2 A ASN 29 1HD2
2 A ASN 29 2HD2
2 A ASN 34 1HD2
2 A ASN 34 2HD2
2 A GLN 47 1HE2
2 A GLN 47 2HE2
2 A GLN 65 1HE2
2 A GLN 65 2HE2
2 A GLN 70 1HE2
2 A GLN 70 2HE2
2 A GLN 87 1HE2
2 A GLN 87 2HE2
2 A GLN 99 1HE2
2 A GLN 99 2HE2
2 A GLN 101 1HE2
2 A GLN 101 2HE2
2 A ASN 102 1HD2
2 A ASN 102 2HD2
2 A ASN 140 1HD2
2 A ASN 140 2HD2
3 A ASN 29 1HD2
3 A ASN 29 2HD2
3 A ASN 34 1HD2
3 A ASN 34 2HD2
3 A GLN 47 1HE2
3 A GLN 47 2HE2
3 A GLN 65 1HE2
3 A GLN 65 2HE2
3 A GLN 70 1HE2
3 A GLN 70 2HE2
3 A GLN 87 1HE2
3 A GLN 87 2HE2
3 A GLN 99 1HE2
3 A GLN 99 2HE2
3 A GLN 101 1HE2
3 A GLN 101 2HE2
3 A ASN 102 1HD2
3 A ASN 102 2HD2
3 A ASN 140 1HD2
3 A ASN 140 2HD2
4 A ASN 29 1HD2
4 A ASN 29 2HD2
4 A ASN 34 1HD2
4 A ASN 34 2HD2
4 A GLN 47 1HE2
4 A GLN 47 2HE2
4 A GLN 65 1HE2
4 A GLN 65 2HE2
4 A GLN 70 1HE2
4 A GLN 70 2HE2
4 A GLN 87 1HE2
4 A GLN 87 2HE2
4 A GLN 99 1HE2
4 A GLN 99 2HE2
4 A GLN 101 1HE2
4 A GLN 101 2HE2
4 A ASN 102 1HD2
4 A ASN 102 2HD2
4 A ASN 140 1HD2
4 A ASN 140 2HD2
5 A ASN 29 1HD2
5 A ASN 29 2HD2
5 A ASN 34 1HD2
5 A ASN 34 2HD2
5 A GLN 47 1HE2
5 A GLN 47 2HE2
5 A GLN 65 1HE2
5 A GLN 65 2HE2
5 A GLN 70 1HE2
5 A GLN 70 2HE2
5 A GLN 87 1HE2
5 A GLN 87 2HE2
5 A GLN 99 1HE2
5 A GLN 99 2HE2
5 A GLN 101 1HE2
5 A GLN 101 2HE2
5 A ASN 102 1HD2
5 A ASN 102 2HD2
5 A ASN 140 1HD2
5 A ASN 140 2HD2
6 A ASN 29 1HD2
6 A ASN 29 2HD2
6 A ASN 34 1HD2
6 A ASN 34 2HD2
6 A GLN 47 1HE2
6 A GLN 47 2HE2
6 A GLN 65 1HE2
6 A GLN 65 2HE2
6 A GLN 70 1HE2
6 A GLN 70 2HE2
6 A GLN 87 1HE2
6 A GLN 87 2HE2
6 A GLN 99 1HE2
6 A GLN 99 2HE2
6 A GLN 101 1HE2
6 A GLN 101 2HE2
6 A ASN 102 1HD2
6 A ASN 102 2HD2
6 A ASN 140 1HD2
6 A ASN 140 2HD2
7 A ASN 29 1HD2
7 A ASN 29 2HD2
7 A ASN 34 1HD2
7 A ASN 34 2HD2
7 A GLN 47 1HE2
7 A GLN 47 2HE2
7 A GLN 65 1HE2
7 A GLN 65 2HE2
7 A GLN 70 1HE2
7 A GLN 70 2HE2
7 A GLN 87 1HE2
7 A GLN 87 2HE2
7 A GLN 99 1HE2
7 A GLN 99 2HE2
7 A GLN 101 1HE2
7 A GLN 101 2HE2
7 A ASN 102 1HD2
7 A ASN 102 2HD2
7 A ASN 140 1HD2
7 A ASN 140 2HD2
8 A ASN 29 1HD2
8 A ASN 29 2HD2
8 A ASN 34 1HD2
8 A ASN 34 2HD2
8 A GLN 47 1HE2
8 A GLN 47 2HE2
8 A GLN 65 1HE2
8 A GLN 65 2HE2
8 A GLN 70 1HE2
8 A GLN 70 2HE2
8 A GLN 87 1HE2
8 A GLN 87 2HE2
8 A GLN 99 1HE2
8 A GLN 99 2HE2
8 A GLN 101 1HE2
8 A GLN 101 2HE2
8 A ASN 102 1HD2
8 A ASN 102 2HD2
8 A ASN 140 1HD2
8 A ASN 140 2HD2
9 A ASN 29 1HD2
9 A ASN 29 2HD2
9 A ASN 34 1HD2
9 A ASN 34 2HD2
9 A GLN 47 1HE2
9 A GLN 47 2HE2
9 A GLN 65 1HE2
9 A GLN 65 2HE2
9 A GLN 70 1HE2
9 A GLN 70 2HE2
9 A GLN 87 1HE2
9 A GLN 87 2HE2
9 A GLN 99 1HE2
9 A GLN 99 2HE2
9 A GLN 101 1HE2
9 A GLN 101 2HE2
9 A ASN 102 1HD2
9 A ASN 102 2HD2
9 A ASN 140 1HD2
9 A ASN 140 2HD2
10 A ASN 29 1HD2
10 A ASN 29 2HD2
10 A ASN 34 1HD2
10 A ASN 34 2HD2
10 A GLN 47 1HE2
10 A GLN 47 2HE2
10 A GLN 65 1HE2
10 A GLN 65 2HE2
10 A GLN 70 1HE2
10 A GLN 70 2HE2
10 A GLN 87 1HE2
10 A GLN 87 2HE2
10 A GLN 99 1HE2
10 A GLN 99 2HE2
10 A GLN 101 1HE2
10 A GLN 101 2HE2
10 A ASN 102 1HD2
10 A ASN 102 2HD2
10 A ASN 140 1HD2
10 A ASN 140 2HD2
11 A ASN 29 1HD2
11 A ASN 29 2HD2
11 A ASN 34 1HD2
11 A ASN 34 2HD2
11 A GLN 47 1HE2
11 A GLN 47 2HE2
11 A GLN 65 1HE2
11 A GLN 65 2HE2
11 A GLN 70 1HE2
11 A GLN 70 2HE2
11 A GLN 87 1HE2
11 A GLN 87 2HE2
11 A GLN 99 1HE2
11 A GLN 99 2HE2
11 A GLN 101 1HE2
11 A GLN 101 2HE2
11 A ASN 102 1HD2
11 A ASN 102 2HD2
11 A ASN 140 1HD2
11 A ASN 140 2HD2
12 A ASN 29 1HD2
12 A ASN 29 2HD2
12 A ASN 34 1HD2
12 A ASN 34 2HD2
12 A GLN 47 1HE2
12 A GLN 47 2HE2
12 A GLN 65 1HE2
12 A GLN 65 2HE2
12 A GLN 70 1HE2
12 A GLN 70 2HE2
12 A GLN 87 1HE2
12 A GLN 87 2HE2
12 A GLN 99 1HE2
12 A GLN 99 2HE2
12 A GLN 101 1HE2
12 A GLN 101 2HE2
12 A ASN 102 1HD2
12 A ASN 102 2HD2
12 A ASN 140 1HD2
12 A ASN 140 2HD2
13 A ASN 29 1HD2
13 A ASN 29 2HD2
13 A ASN 34 1HD2
13 A ASN 34 2HD2
13 A GLN 47 1HE2
13 A GLN 47 2HE2
13 A GLN 65 1HE2
13 A GLN 65 2HE2
13 A GLN 70 1HE2
13 A GLN 70 2HE2
13 A GLN 87 1HE2
13 A GLN 87 2HE2
13 A GLN 99 1HE2
13 A GLN 99 2HE2
13 A GLN 101 1HE2
13 A GLN 101 2HE2
13 A ASN 102 1HD2
13 A ASN 102 2HD2
13 A ASN 140 1HD2
13 A ASN 140 2HD2
14 A ASN 29 1HD2
14 A ASN 29 2HD2
14 A ASN 34 1HD2
14 A ASN 34 2HD2
14 A GLN 47 1HE2
14 A GLN 47 2HE2
14 A GLN 65 1HE2
14 A GLN 65 2HE2
14 A GLN 70 1HE2
14 A GLN 70 2HE2
14 A GLN 87 1HE2
14 A GLN 87 2HE2
14 A GLN 99 1HE2
14 A GLN 99 2HE2
14 A GLN 101 1HE2
14 A GLN 101 2HE2
14 A ASN 102 1HD2
14 A ASN 102 2HD2
14 A ASN 140 1HD2
14 A ASN 140 2HD2
15 A ASN 29 1HD2
15 A ASN 29 2HD2
15 A ASN 34 1HD2
15 A ASN 34 2HD2
15 A GLN 47 1HE2
15 A GLN 47 2HE2
15 A GLN 65 1HE2
15 A GLN 65 2HE2
15 A GLN 70 1HE2
15 A GLN 70 2HE2
15 A GLN 87 1HE2
15 A GLN 87 2HE2
15 A GLN 99 1HE2
15 A GLN 99 2HE2
15 A GLN 101 1HE2
15 A GLN 101 2HE2
15 A ASN 102 1HD2
15 A ASN 102 2HD2
15 A ASN 140 1HD2
15 A ASN 140 2HD2
16 A ASN 29 1HD2
16 A ASN 29 2HD2
16 A ASN 34 1HD2
16 A ASN 34 2HD2
16 A GLN 47 1HE2
16 A GLN 47 2HE2
16 A GLN 65 1HE2
16 A GLN 65 2HE2
16 A GLN 70 1HE2
16 A GLN 70 2HE2
16 A GLN 87 1HE2
16 A GLN 87 2HE2
16 A GLN 99 1HE2
16 A GLN 99 2HE2
16 A GLN 101 1HE2
16 A GLN 101 2HE2
16 A ASN 102 1HD2
16 A ASN 102 2HD2
16 A ASN 140 1HD2
16 A ASN 140 2HD2
17 A ASN 29 1HD2
17 A ASN 29 2HD2
17 A ASN 34 1HD2
17 A ASN 34 2HD2
17 A GLN 47 1HE2
17 A GLN 47 2HE2
17 A GLN 65 1HE2
17 A GLN 65 2HE2
17 A GLN 70 1HE2
17 A GLN 70 2HE2
17 A GLN 87 1HE2
17 A GLN 87 2HE2
17 A GLN 99 1HE2
17 A GLN 99 2HE2
17 A GLN 101 1HE2
17 A GLN 101 2HE2
17 A ASN 102 1HD2
17 A ASN 102 2HD2
17 A ASN 140 1HD2
17 A ASN 140 2HD2
18 A ASN 29 1HD2
18 A ASN 29 2HD2
18 A ASN 34 1HD2
18 A ASN 34 2HD2
18 A GLN 47 1HE2
18 A GLN 47 2HE2
18 A GLN 65 1HE2
18 A GLN 65 2HE2
18 A GLN 70 1HE2
18 A GLN 70 2HE2
18 A GLN 87 1HE2
18 A GLN 87 2HE2
18 A GLN 99 1HE2
18 A GLN 99 2HE2
18 A GLN 101 1HE2
18 A GLN 101 2HE2
18 A ASN 102 1HD2
18 A ASN 102 2HD2
18 A ASN 140 1HD2
18 A ASN 140 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 5) HD2
GLU( 1 A 11) HE2
GLU( 1 A 14) HE2
ASP( 1 A 22) HD2
GLU( 1 A 23) HE2
HIS( 1 A 25) HD1
GLU( 1 A 28) HE2
ASP( 1 A 32) HD2
GLU( 1 A 36) HE2
GLU( 1 A 48) HE2
HIS( 1 A 54) HD1
HIS( 1 A 56) HD1
GLU( 1 A 60) HE2
GLU( 1 A 75) HE2
GLU( 1 A 81) HE2
ASP( 1 A 84) HD2
GLU( 1 A 86) HE2
GLU( 1 A 90) HE2
ASP( 1 A 92) HD2
HIS( 1 A 95) HD1
GLU( 1 A 97) HE2
GLU( 1 A 103) HE2
GLU( 1 A 104) HE2
HIS( 1 A 108) HD1
ASP( 1 A 123) HD2
HIS( 1 A 124) HD1
HIS( 1 A 129) HD1
GLU( 1 A 134) HE2
ASP( 2 A 5) HD2
GLU( 2 A 11) HE2
GLU( 2 A 14) HE2
ASP( 2 A 22) HD2
GLU( 2 A 23) HE2
HIS( 2 A 25) HD1
GLU( 2 A 28) HE2
ASP( 2 A 32) HD2
GLU( 2 A 36) HE2
GLU( 2 A 48) HE2
HIS( 2 A 54) HD1
HIS( 2 A 56) HD1
GLU( 2 A 60) HE2
GLU( 2 A 75) HE2
GLU( 2 A 81) HE2
ASP( 2 A 84) HD2
GLU( 2 A 86) HE2
GLU( 2 A 90) HE2
ASP( 2 A 92) HD2
HIS( 2 A 95) HD1
GLU( 2 A 97) HE2
GLU( 2 A 103) HE2
GLU( 2 A 104) HE2
HIS( 2 A 108) HD1
ASP( 2 A 123) HD2
HIS( 2 A 124) HD1
HIS( 2 A 129) HD1
GLU( 2 A 134) HE2
ASP( 3 A 5) HD2
GLU( 3 A 11) HE2
GLU( 3 A 14) HE2
ASP( 3 A 22) HD2
GLU( 3 A 23) HE2
HIS( 3 A 25) HD1
GLU( 3 A 28) HE2
ASP( 3 A 32) HD2
GLU( 3 A 36) HE2
GLU( 3 A 48) HE2
HIS( 3 A 54) HD1
HIS( 3 A 56) HD1
GLU( 3 A 60) HE2
GLU( 3 A 75) HE2
GLU( 3 A 81) HE2
ASP( 3 A 84) HD2
GLU( 3 A 86) HE2
GLU( 3 A 90) HE2
ASP( 3 A 92) HD2
HIS( 3 A 95) HD1
GLU( 3 A 97) HE2
GLU( 3 A 103) HE2
GLU( 3 A 104) HE2
HIS( 3 A 108) HD1
ASP( 3 A 123) HD2
HIS( 3 A 124) HD1
HIS( 3 A 129) HD1
GLU( 3 A 134) HE2
ASP( 4 A 5) HD2
GLU( 4 A 11) HE2
GLU( 4 A 14) HE2
ASP( 4 A 22) HD2
GLU( 4 A 23) HE2
HIS( 4 A 25) HD1
GLU( 4 A 28) HE2
ASP( 4 A 32) HD2
GLU( 4 A 36) HE2
GLU( 4 A 48) HE2
HIS( 4 A 54) HD1
HIS( 4 A 56) HD1
GLU( 4 A 60) HE2
GLU( 4 A 75) HE2
GLU( 4 A 81) HE2
ASP( 4 A 84) HD2
GLU( 4 A 86) HE2
GLU( 4 A 90) HE2
ASP( 4 A 92) HD2
HIS( 4 A 95) HD1
GLU( 4 A 97) HE2
GLU( 4 A 103) HE2
GLU( 4 A 104) HE2
HIS( 4 A 108) HD1
ASP( 4 A 123) HD2
HIS( 4 A 124) HD1
HIS( 4 A 129) HD1
GLU( 4 A 134) HE2
ASP( 5 A 5) HD2
GLU( 5 A 11) HE2
GLU( 5 A 14) HE2
ASP( 5 A 22) HD2
GLU( 5 A 23) HE2
HIS( 5 A 25) HD1
GLU( 5 A 28) HE2
ASP( 5 A 32) HD2
GLU( 5 A 36) HE2
GLU( 5 A 48) HE2
HIS( 5 A 54) HD1
HIS( 5 A 56) HD1
GLU( 5 A 60) HE2
GLU( 5 A 75) HE2
GLU( 5 A 81) HE2
ASP( 5 A 84) HD2
GLU( 5 A 86) HE2
GLU( 5 A 90) HE2
ASP( 5 A 92) HD2
HIS( 5 A 95) HD1
GLU( 5 A 97) HE2
GLU( 5 A 103) HE2
GLU( 5 A 104) HE2
HIS( 5 A 108) HD1
ASP( 5 A 123) HD2
HIS( 5 A 124) HD1
HIS( 5 A 129) HD1
GLU( 5 A 134) HE2
ASP( 6 A 5) HD2
GLU( 6 A 11) HE2
GLU( 6 A 14) HE2
ASP( 6 A 22) HD2
GLU( 6 A 23) HE2
HIS( 6 A 25) HD1
GLU( 6 A 28) HE2
ASP( 6 A 32) HD2
GLU( 6 A 36) HE2
GLU( 6 A 48) HE2
HIS( 6 A 54) HD1
HIS( 6 A 56) HD1
GLU( 6 A 60) HE2
GLU( 6 A 75) HE2
GLU( 6 A 81) HE2
ASP( 6 A 84) HD2
GLU( 6 A 86) HE2
GLU( 6 A 90) HE2
ASP( 6 A 92) HD2
HIS( 6 A 95) HD1
GLU( 6 A 97) HE2
GLU( 6 A 103) HE2
GLU( 6 A 104) HE2
HIS( 6 A 108) HD1
ASP( 6 A 123) HD2
HIS( 6 A 124) HD1
HIS( 6 A 129) HD1
GLU( 6 A 134) HE2
ASP( 7 A 5) HD2
GLU( 7 A 11) HE2
GLU( 7 A 14) HE2
ASP( 7 A 22) HD2
GLU( 7 A 23) HE2
HIS( 7 A 25) HD1
GLU( 7 A 28) HE2
ASP( 7 A 32) HD2
GLU( 7 A 36) HE2
GLU( 7 A 48) HE2
HIS( 7 A 54) HD1
HIS( 7 A 56) HD1
GLU( 7 A 60) HE2
GLU( 7 A 75) HE2
GLU( 7 A 81) HE2
ASP( 7 A 84) HD2
GLU( 7 A 86) HE2
GLU( 7 A 90) HE2
ASP( 7 A 92) HD2
HIS( 7 A 95) HD1
GLU( 7 A 97) HE2
GLU( 7 A 103) HE2
GLU( 7 A 104) HE2
HIS( 7 A 108) HD1
ASP( 7 A 123) HD2
HIS( 7 A 124) HD1
HIS( 7 A 129) HD1
GLU( 7 A 134) HE2
ASP( 8 A 5) HD2
GLU( 8 A 11) HE2
GLU( 8 A 14) HE2
ASP( 8 A 22) HD2
GLU( 8 A 23) HE2
HIS( 8 A 25) HD1
GLU( 8 A 28) HE2
ASP( 8 A 32) HD2
GLU( 8 A 36) HE2
GLU( 8 A 48) HE2
HIS( 8 A 54) HD1
HIS( 8 A 56) HD1
GLU( 8 A 60) HE2
GLU( 8 A 75) HE2
GLU( 8 A 81) HE2
ASP( 8 A 84) HD2
GLU( 8 A 86) HE2
GLU( 8 A 90) HE2
ASP( 8 A 92) HD2
HIS( 8 A 95) HD1
GLU( 8 A 97) HE2
GLU( 8 A 103) HE2
GLU( 8 A 104) HE2
HIS( 8 A 108) HD1
ASP( 8 A 123) HD2
HIS( 8 A 124) HD1
HIS( 8 A 129) HD1
GLU( 8 A 134) HE2
ASP( 9 A 5) HD2
GLU( 9 A 11) HE2
GLU( 9 A 14) HE2
ASP( 9 A 22) HD2
GLU( 9 A 23) HE2
HIS( 9 A 25) HD1
GLU( 9 A 28) HE2
ASP( 9 A 32) HD2
GLU( 9 A 36) HE2
GLU( 9 A 48) HE2
HIS( 9 A 54) HD1
HIS( 9 A 56) HD1
GLU( 9 A 60) HE2
GLU( 9 A 75) HE2
GLU( 9 A 81) HE2
ASP( 9 A 84) HD2
GLU( 9 A 86) HE2
GLU( 9 A 90) HE2
ASP( 9 A 92) HD2
HIS( 9 A 95) HD1
GLU( 9 A 97) HE2
GLU( 9 A 103) HE2
GLU( 9 A 104) HE2
HIS( 9 A 108) HD1
ASP( 9 A 123) HD2
HIS( 9 A 124) HD1
HIS( 9 A 129) HD1
GLU( 9 A 134) HE2
ASP( 10 A 5) HD2
GLU( 10 A 11) HE2
GLU( 10 A 14) HE2
ASP( 10 A 22) HD2
GLU( 10 A 23) HE2
HIS( 10 A 25) HD1
GLU( 10 A 28) HE2
ASP( 10 A 32) HD2
GLU( 10 A 36) HE2
GLU( 10 A 48) HE2
HIS( 10 A 54) HD1
HIS( 10 A 56) HD1
GLU( 10 A 60) HE2
GLU( 10 A 75) HE2
GLU( 10 A 81) HE2
ASP( 10 A 84) HD2
GLU( 10 A 86) HE2
GLU( 10 A 90) HE2
ASP( 10 A 92) HD2
HIS( 10 A 95) HD1
GLU( 10 A 97) HE2
GLU( 10 A 103) HE2
GLU( 10 A 104) HE2
HIS( 10 A 108) HD1
ASP( 10 A 123) HD2
HIS( 10 A 124) HD1
HIS( 10 A 129) HD1
GLU( 10 A 134) HE2
ASP( 11 A 5) HD2
GLU( 11 A 11) HE2
GLU( 11 A 14) HE2
ASP( 11 A 22) HD2
GLU( 11 A 23) HE2
HIS( 11 A 25) HD1
GLU( 11 A 28) HE2
ASP( 11 A 32) HD2
GLU( 11 A 36) HE2
GLU( 11 A 48) HE2
HIS( 11 A 54) HD1
HIS( 11 A 56) HD1
GLU( 11 A 60) HE2
GLU( 11 A 75) HE2
GLU( 11 A 81) HE2
ASP( 11 A 84) HD2
GLU( 11 A 86) HE2
GLU( 11 A 90) HE2
ASP( 11 A 92) HD2
HIS( 11 A 95) HD1
GLU( 11 A 97) HE2
GLU( 11 A 103) HE2
GLU( 11 A 104) HE2
HIS( 11 A 108) HD1
ASP( 11 A 123) HD2
HIS( 11 A 124) HD1
HIS( 11 A 129) HD1
GLU( 11 A 134) HE2
ASP( 12 A 5) HD2
GLU( 12 A 11) HE2
GLU( 12 A 14) HE2
ASP( 12 A 22) HD2
GLU( 12 A 23) HE2
HIS( 12 A 25) HD1
GLU( 12 A 28) HE2
ASP( 12 A 32) HD2
GLU( 12 A 36) HE2
GLU( 12 A 48) HE2
HIS( 12 A 54) HD1
HIS( 12 A 56) HD1
GLU( 12 A 60) HE2
GLU( 12 A 75) HE2
GLU( 12 A 81) HE2
ASP( 12 A 84) HD2
GLU( 12 A 86) HE2
GLU( 12 A 90) HE2
ASP( 12 A 92) HD2
HIS( 12 A 95) HD1
GLU( 12 A 97) HE2
GLU( 12 A 103) HE2
GLU( 12 A 104) HE2
HIS( 12 A 108) HD1
ASP( 12 A 123) HD2
HIS( 12 A 124) HD1
HIS( 12 A 129) HD1
GLU( 12 A 134) HE2
ASP( 13 A 5) HD2
GLU( 13 A 11) HE2
GLU( 13 A 14) HE2
ASP( 13 A 22) HD2
GLU( 13 A 23) HE2
HIS( 13 A 25) HD1
GLU( 13 A 28) HE2
ASP( 13 A 32) HD2
GLU( 13 A 36) HE2
GLU( 13 A 48) HE2
HIS( 13 A 54) HD1
HIS( 13 A 56) HD1
GLU( 13 A 60) HE2
GLU( 13 A 75) HE2
GLU( 13 A 81) HE2
ASP( 13 A 84) HD2
GLU( 13 A 86) HE2
GLU( 13 A 90) HE2
ASP( 13 A 92) HD2
HIS( 13 A 95) HD1
GLU( 13 A 97) HE2
GLU( 13 A 103) HE2
GLU( 13 A 104) HE2
HIS( 13 A 108) HD1
ASP( 13 A 123) HD2
HIS( 13 A 124) HD1
HIS( 13 A 129) HD1
GLU( 13 A 134) HE2
ASP( 14 A 5) HD2
GLU( 14 A 11) HE2
GLU( 14 A 14) HE2
ASP( 14 A 22) HD2
GLU( 14 A 23) HE2
HIS( 14 A 25) HD1
GLU( 14 A 28) HE2
ASP( 14 A 32) HD2
GLU( 14 A 36) HE2
GLU( 14 A 48) HE2
HIS( 14 A 54) HD1
HIS( 14 A 56) HD1
GLU( 14 A 60) HE2
GLU( 14 A 75) HE2
GLU( 14 A 81) HE2
ASP( 14 A 84) HD2
GLU( 14 A 86) HE2
GLU( 14 A 90) HE2
ASP( 14 A 92) HD2
HIS( 14 A 95) HD1
GLU( 14 A 97) HE2
GLU( 14 A 103) HE2
GLU( 14 A 104) HE2
HIS( 14 A 108) HD1
ASP( 14 A 123) HD2
HIS( 14 A 124) HD1
HIS( 14 A 129) HD1
GLU( 14 A 134) HE2
ASP( 15 A 5) HD2
GLU( 15 A 11) HE2
GLU( 15 A 14) HE2
ASP( 15 A 22) HD2
GLU( 15 A 23) HE2
HIS( 15 A 25) HD1
GLU( 15 A 28) HE2
ASP( 15 A 32) HD2
GLU( 15 A 36) HE2
GLU( 15 A 48) HE2
HIS( 15 A 54) HD1
HIS( 15 A 56) HD1
GLU( 15 A 60) HE2
GLU( 15 A 75) HE2
GLU( 15 A 81) HE2
ASP( 15 A 84) HD2
GLU( 15 A 86) HE2
GLU( 15 A 90) HE2
ASP( 15 A 92) HD2
HIS( 15 A 95) HD1
GLU( 15 A 97) HE2
GLU( 15 A 103) HE2
GLU( 15 A 104) HE2
HIS( 15 A 108) HD1
ASP( 15 A 123) HD2
HIS( 15 A 124) HD1
HIS( 15 A 129) HD1
GLU( 15 A 134) HE2
ASP( 16 A 5) HD2
GLU( 16 A 11) HE2
GLU( 16 A 14) HE2
ASP( 16 A 22) HD2
GLU( 16 A 23) HE2
HIS( 16 A 25) HD1
GLU( 16 A 28) HE2
ASP( 16 A 32) HD2
GLU( 16 A 36) HE2
GLU( 16 A 48) HE2
HIS( 16 A 54) HD1
HIS( 16 A 56) HD1
GLU( 16 A 60) HE2
GLU( 16 A 75) HE2
GLU( 16 A 81) HE2
ASP( 16 A 84) HD2
GLU( 16 A 86) HE2
GLU( 16 A 90) HE2
ASP( 16 A 92) HD2
HIS( 16 A 95) HD1
GLU( 16 A 97) HE2
GLU( 16 A 103) HE2
GLU( 16 A 104) HE2
HIS( 16 A 108) HD1
ASP( 16 A 123) HD2
HIS( 16 A 124) HD1
HIS( 16 A 129) HD1
GLU( 16 A 134) HE2
ASP( 17 A 5) HD2
GLU( 17 A 11) HE2
GLU( 17 A 14) HE2
ASP( 17 A 22) HD2
GLU( 17 A 23) HE2
HIS( 17 A 25) HD1
GLU( 17 A 28) HE2
ASP( 17 A 32) HD2
GLU( 17 A 36) HE2
GLU( 17 A 48) HE2
HIS( 17 A 54) HD1
HIS( 17 A 56) HD1
GLU( 17 A 60) HE2
GLU( 17 A 75) HE2
GLU( 17 A 81) HE2
ASP( 17 A 84) HD2
GLU( 17 A 86) HE2
GLU( 17 A 90) HE2
ASP( 17 A 92) HD2
HIS( 17 A 95) HD1
GLU( 17 A 97) HE2
GLU( 17 A 103) HE2
GLU( 17 A 104) HE2
HIS( 17 A 108) HD1
ASP( 17 A 123) HD2
HIS( 17 A 124) HD1
HIS( 17 A 129) HD1
GLU( 17 A 134) HE2
ASP( 18 A 5) HD2
GLU( 18 A 11) HE2
GLU( 18 A 14) HE2
ASP( 18 A 22) HD2
GLU( 18 A 23) HE2
HIS( 18 A 25) HD1
GLU( 18 A 28) HE2
ASP( 18 A 32) HD2
GLU( 18 A 36) HE2
GLU( 18 A 48) HE2
HIS( 18 A 54) HD1
HIS( 18 A 56) HD1
GLU( 18 A 60) HE2
GLU( 18 A 75) HE2
GLU( 18 A 81) HE2
ASP( 18 A 84) HD2
GLU( 18 A 86) HE2
GLU( 18 A 90) HE2
ASP( 18 A 92) HD2
HIS( 18 A 95) HD1
GLU( 18 A 97) HE2
GLU( 18 A 103) HE2
GLU( 18 A 104) HE2
HIS( 18 A 108) HD1
ASP( 18 A 123) HD2
HIS( 18 A 124) HD1
HIS( 18 A 129) HD1
GLU( 18 A 134) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
SER( 1 A 143) O2
SER( 2 A 143) O2
SER( 3 A 143) O2
SER( 4 A 143) O2
SER( 5 A 143) O2
SER( 6 A 143) O2
SER( 7 A 143) O2
SER( 8 A 143) O2
SER( 9 A 143) O2
SER( 10 A 143) O2
SER( 11 A 143) O2
SER( 12 A 143) O2
SER( 13 A 143) O2
SER( 14 A 143) O2
SER( 15 A 143) O2
SER( 16 A 143) O2
SER( 17 A 143) O2
SER( 18 A 143) O2
HR1958_R3Cons_em_bcr3.pdb: Missing KEYWDS records
HR1958_R3Cons_em_bcr3.pdb: Missing TITLE record