Detailed results of SGR42_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 547
# INTRA-RESIDUE RESTRAINTS (I=J) : 119
# SEQUENTIAL RESTRAINTS (I-J)=1 : 148
# BACKBONE-BACKBONE : 55
# BACKBONE-SIDE CHAIN : 9
# SIDE CHAIN-SIDE CHAIN : 84
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 57
# BACKBONE-BACKBONE : 6
# BACKBONE-SIDE CHAIN : 10
# SIDE CHAIN-SIDE CHAIN : 41
# LONG RANGE RESTRAINTS (I-J)>=5 : 223
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 547
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 1.0 0.0 1.0 0.0 0.0
ILE 2 1 4.5 1.5 1.5 1.5 0.0
PHE 3 2 5.0 3.0 1.5 0.5 0.0
PRO 4 0 7.0 2.0 0.5 4.5 0.0
GLY 5 0 2.5 1.0 0.0 1.5 0.0
ALA 6 0 6.5 1.5 3.0 2.0 0.0
THR 7 1 8.0 3.5 0.0 4.5 0.0
VAL 8 2 13.0 4.0 0.5 8.5 0.0
ARG 9 4 10.5 2.5 1.0 7.0 0.0
VAL 10 3 14.5 2.0 2.0 10.5 0.0
THR 11 1 7.0 1.5 1.0 4.5 0.0
ASN 12 0 8.0 1.5 3.5 3.0 0.0
VAL 13 1 6.5 2.5 0.0 4.0 0.0
ASP 14 3 2.0 2.0 0.0 0.0 0.0
ASP 15 2 4.0 1.0 2.0 1.0 0.0
THR 16 2 3.0 3.0 0.0 0.0 0.0
TYR 17 1 10.5 3.5 1.5 5.5 0.0
TYR 18 3 12.0 3.0 1.0 8.0 0.0
ARG 19 5 4.0 2.5 0.0 1.5 0.0
PHE 20 3 6.5 2.0 2.0 2.5 0.0
GLU 21 1 6.0 2.5 0.0 3.5 0.0
GLY 22 0 7.0 2.0 0.0 5.0 0.0
LEU 23 3 6.0 1.5 0.5 4.0 0.0
VAL 24 1 10.5 1.5 1.0 8.0 0.0
GLN 25 5 9.5 2.5 0.5 6.5 0.0
ARG 26 1 9.0 4.0 1.0 4.0 0.0
VAL 27 2 9.5 5.0 0.0 4.5 0.0
SER 28 0 4.0 3.5 0.5 0.0 0.0
ASP 29 1 2.5 2.5 0.0 0.0 0.0
GLY 30 0 3.5 2.0 0.0 1.5 0.0
LYS 31 4 8.5 2.0 0.5 6.0 0.0
ALA 32 0 7.0 2.5 0.0 4.5 0.0
ALA 33 0 8.5 2.0 0.0 6.5 0.0
VAL 34 2 11.0 2.0 1.5 7.5 0.0
LEU 35 4 14.5 2.5 1.0 11.0 0.0
PHE 36 2 16.5 3.5 1.5 11.5 0.0
GLU 37 2 6.5 3.0 1.5 2.0 0.0
ASN 38 2 3.5 1.5 2.0 0.0 0.0
GLY 39 0 1.0 1.0 0.0 0.0 0.0
ASN 40 1 2.5 2.5 0.0 0.0 0.0
TRP 41 5 10.0 3.0 4.0 3.0 0.0
ASP 42 1 6.0 2.5 0.0 3.5 0.0
LYS 43 4 7.5 2.5 3.0 2.0 0.0
LEU 44 4 6.5 3.0 0.0 3.5 0.0
VAL 45 1 10.5 3.0 3.0 4.5 0.0
THR 46 2 7.5 2.5 0.0 5.0 0.0
PHE 47 2 16.5 3.0 2.5 11.0 0.0
ARG 48 5 8.0 2.5 2.5 3.0 0.0
LEU 49 6 7.0 3.0 1.0 3.0 0.0
SER 50 3 4.0 2.5 1.5 0.0 0.0
GLU 51 1 8.0 2.5 3.0 2.5 0.0
LEU 52 5 12.5 3.5 1.0 8.0 0.0
GLU 53 1 9.5 3.0 1.0 5.5 0.0
ALA 54 0 7.0 2.5 0.0 4.5 0.0
VAL 55 3 11.0 2.5 1.0 7.5 0.0
LYS 56 4 3.5 3.5 0.0 0.0 0.0
PRO 57 0 3.5 3.5 0.0 0.0 0.0
ILE 58 5 3.0 3.0 0.0 0.0 0.0
LEU 59 1 2.0 2.0 0.0 0.0 0.0
GLU 60 1 1.0 1.0 0.0 0.0 0.0
HIS 61 0 0.5 0.5 0.0 0.0 0.0
HIS 62 0 0.0 0.0 0.0 0.0 0.0
HIS 63 0 0.0 0.0 0.0 0.0 0.0
HIS 64 0 0.0 0.0 0.0 0.0 0.0
HIS 65 0 0.0 0.0 0.0 0.0 0.0
HIS 66 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 119 428.0 148.0 57.0 223.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 547.0
List of conformationally-resticting NOE constraints
assign ((resid 8 and name HN )) ( (resid 8 and name HB )) 3.76 1.96 0.38
assign ((resid 7 and name HB )) ( (resid 8 and name HN )) 3.95 2.15 0.40
assign ((resid 32 and name HA )) ( (resid 33 and name HN )) 2.59 0.79 0.26
assign ((resid 58 and name HA )) ( (resid 59 and name HN )) 2.65 0.85 0.27
assign ((resid 26 and name HN )) ( (resid 33 and name HN )) 3.08 1.28 0.31
assign ((resid 25 and name HB2 )) ( (resid 26 and name HN )) 3.64 1.84 0.36
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 2.77 0.97 0.28
assign ((resid 28 and name HB* )) ( (resid 29 and name HN )) 5.02 3.22 0.50
assign ((resid 28 and name HN )) ( (resid 31 and name HN )) 3.67 1.87 0.37
assign ((resid 29 and name HN )) ( (resid 30 and name HN )) 3.70 1.90 0.37
assign ((resid 55 and name HA )) ( (resid 56 and name HN )) 2.65 0.85 0.27
assign ((resid 42 and name HA )) ( (resid 43 and name HN )) 2.74 0.94 0.27
assign ((resid 41 and name HB2 )) ( (resid 42 and name HN )) 3.76 1.96 0.38
assign ((resid 22 and name HA1 )) ( (resid 23 and name HN )) 2.96 1.16 0.30
assign ((resid 32 and name HN )) ( (resid 47 and name HN )) 3.21 1.41 0.32
assign ((resid 22 and name HA2 )) ( (resid 23 and name HN )) 2.96 1.16 0.30
assign ((resid 41 and name HA )) ( (resid 42 and name HN )) 2.77 0.97 0.28
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 2.46 0.66 0.25
assign ((resid 14 and name HN )) ( (resid 14 and name HB2 )) 3.27 1.47 0.33
assign ((resid 9 and name HA )) ( (resid 10 and name HN )) 2.68 0.88 0.27
assign ((resid 34 and name HN )) ( (resid 46 and name HA )) 3.61 1.81 0.36
assign ((resid 12 and name HB* )) ( (resid 13 and name HN )) 5.30 3.50 0.53
assign ((resid 2 and name HB )) ( (resid 3 and name HN )) 3.83 2.03 0.38
assign ((resid 20 and name HA )) ( (resid 21 and name HN )) 2.62 0.82 0.26
assign ((resid 13 and name HN )) ( (resid 13 and name HB )) 3.11 1.31 0.31
assign ((resid 35 and name HN )) ( (resid 35 and name HB1 )) 2.93 1.13 0.29
assign ((resid 59 and name HA )) ( (resid 60 and name HN )) 2.74 0.94 0.27
assign ((resid 10 and name HN )) ( (resid 10 and name HB )) 3.02 1.22 0.30
assign ((resid 2 and name HA )) ( (resid 3 and name HN )) 2.52 0.72 0.25
assign ((resid 20 and name HB2 )) ( (resid 21 and name HN )) 3.83 2.03 0.38
assign ((resid 44 and name HA )) ( (resid 45 and name HN )) 2.62 0.82 0.26
assign ((resid 21 and name HB* )) ( (resid 22 and name HN )) 4.71 2.91 0.47
assign ((resid 18 and name HN )) ( (resid 18 and name HB1 )) 2.80 1.00 0.28
assign ((resid 35 and name HN )) ( (resid 35 and name HB2 )) 3.33 1.53 0.33
assign ((resid 4 and name HA )) ( (resid 6 and name HN )) 3.48 1.68 0.35
assign ((resid 41 and name HN )) ( (resid 41 and name HB2 )) 3.33 1.53 0.33
assign ((resid 60 and name HA )) ( (resid 61 and name HN )) 3.33 1.53 0.33
assign ((resid 5 and name HN )) ( (resid 6 and name HN )) 2.96 1.16 0.30
assign ((resid 24 and name HN )) ( (resid 24 and name HB )) 2.93 1.13 0.29
assign ((resid 15 and name HN )) ( (resid 15 and name HB2 )) 2.93 1.13 0.29
assign ((resid 9 and name HN )) ( (resid 53 and name HN )) 2.99 1.19 0.30
assign ((resid 43 and name HN )) ( (resid 43 and name HB2 )) 3.58 1.78 0.36
assign ((resid 26 and name HA )) ( (resid 27 and name HN )) 2.52 0.72 0.25
assign ((resid 15 and name HN )) ( (resid 15 and name HB1 )) 2.93 1.13 0.29
assign ((resid 8 and name HN )) ( (resid 22 and name HN )) 3.05 1.25 0.31
assign ((resid 11 and name HN )) ( (resid 12 and name HN )) 3.02 1.22 0.30
assign ((resid 19 and name HN )) ( (resid 20 and name HN )) 3.39 1.59 0.34
assign ((resid 35 and name HA )) ( (resid 45 and name HN )) 3.92 2.12 0.39
assign ((resid 41 and name HN )) ( (resid 41 and name HB1 )) 3.27 1.47 0.33
assign ((resid 10 and name HA )) ( (resid 12 and name HN )) 3.61 1.81 0.36
assign ((resid 26 and name HN )) ( (resid 27 and name HN )) 3.92 2.12 0.39
assign ((resid 33 and name HA )) ( (resid 46 and name HN )) 4.04 2.24 0.40
assign ((resid 6 and name HA )) ( (resid 7 and name HN )) 2.59 0.79 0.26
assign ((resid 46 and name HB )) ( (resid 47 and name HN )) 3.76 1.96 0.38
assign ((resid 31 and name HN )) ( (resid 31 and name HB1 )) 3.39 1.59 0.34
assign ((resid 30 and name HN )) ( (resid 31 and name HN )) 2.96 1.16 0.30
assign ((resid 13 and name HN )) ( (resid 14 and name HN )) 2.99 1.19 0.30
assign ((resid 7 and name HN )) ( (resid 7 and name HB )) 2.93 1.13 0.29
assign ((resid 14 and name HN )) ( (resid 15 and name HN )) 2.93 1.13 0.29
assign ((resid 31 and name HA )) ( (resid 49 and name HN )) 3.14 1.34 0.31
assign ((resid 31 and name HB2 )) ( (resid 32 and name HN )) 3.89 2.09 0.39
assign ((resid 40 and name HN )) ( (resid 41 and name HN )) 3.55 1.75 0.35
assign ((resid 31 and name HA )) ( (resid 32 and name HN )) 2.65 0.85 0.27
assign ((resid 15 and name HA )) ( (resid 16 and name HN )) 2.65 0.85 0.27
assign ((resid 52 and name HN )) ( (resid 52 and name HB2 )) 2.96 1.16 0.30
assign ((resid 40 and name HB1 )) ( (resid 41 and name HN )) 4.01 2.21 0.40
assign ((resid 16 and name HN )) ( (resid 17 and name HN )) 3.64 1.84 0.36
assign ((resid 48 and name HB2 )) ( (resid 50 and name HN )) 3.27 1.47 0.33
assign ((resid 49 and name HB2 )) ( (resid 50 and name HN )) 3.14 1.34 0.31
assign ((resid 49 and name HN )) ( (resid 50 and name HN )) 3.08 1.28 0.31
assign ((resid 31 and name HB1 )) ( (resid 32 and name HN )) 3.08 1.28 0.31
assign ((resid 48 and name HB2 )) ( (resid 51 and name HN )) 3.64 1.84 0.36
assign ((resid 35 and name HA )) ( (resid 36 and name HN )) 2.65 0.85 0.27
assign ((resid 51 and name HN )) ( (resid 52 and name HN )) 2.87 1.07 0.29
assign ((resid 51 and name HB* )) ( (resid 52 and name HN )) 4.80 3.00 0.48
assign ((resid 36 and name HN )) ( (resid 43 and name HN )) 3.45 1.65 0.34
assign ((resid 55 and name HN )) ( (resid 55 and name HB )) 3.11 1.31 0.31
assign ((resid 23 and name HN )) ( (resid 35 and name HN )) 3.24 1.44 0.32
assign ((resid 36 and name HN )) ( (resid 36 and name HB2 )) 3.27 1.47 0.33
assign ((resid 17 and name HN )) ( (resid 18 and name HN )) 3.17 1.37 0.32
assign ((resid 32 and name HN )) ( (resid 48 and name HA )) 3.73 1.93 0.37
assign ((resid 54 and name HA )) ( (resid 55 and name HN )) 2.49 0.69 0.25
assign ((resid 34 and name HN )) ( (resid 34 and name HB )) 3.02 1.22 0.30
assign ((resid 8 and name HA )) ( (resid 55 and name HN )) 2.99 1.19 0.30
assign ((resid 55 and name HB )) ( (resid 56 and name HN )) 2.99 1.19 0.30
assign ((resid 33 and name HA )) ( (resid 34 and name HN )) 2.59 0.79 0.26
assign ((resid 48 and name HA )) ( (resid 49 and name HN )) 2.74 0.94 0.27
assign ((resid 47 and name HA )) ( (resid 48 and name HN )) 2.83 1.03 0.28
assign ((resid 25 and name HN )) ( (resid 34 and name HA )) 3.33 1.53 0.33
assign ((resid 25 and name HN )) ( (resid 33 and name HN )) 3.83 2.03 0.38
assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 3.08 1.28 0.31
assign ((resid 36 and name HB2 )) ( (resid 37 and name HN )) 3.86 2.06 0.39
assign ((resid 12 and name HB* )) ( (resid 15 and name HN )) 4.96 3.16 0.50
assign ((resid 16 and name HN )) ( (resid 16 and name HB )) 3.21 1.41 0.32
assign ((resid 12 and name HA )) ( (resid 13 and name HN )) 2.49 0.69 0.25
assign ((resid 25 and name HN )) ( (resid 25 and name HB1 )) 3.76 1.96 0.38
assign ((resid 18 and name HA )) ( (resid 19 and name HN )) 2.68 0.88 0.27
assign ((resid 36 and name HB1 )) ( (resid 37 and name HN )) 3.42 1.62 0.34
assign ((resid 8 and name HB )) ( (resid 9 and name HN )) 2.83 1.03 0.28
assign ((resid 57 and name HA )) ( (resid 58 and name HN )) 2.59 0.79 0.26
assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 2.56 0.76 0.26
assign ((resid 49 and name HB1 )) ( (resid 50 and name HN )) 3.95 2.15 0.40
assign ((resid 3 and name HN )) ( (resid 3 and name HB2 )) 3.52 1.72 0.35
assign ((resid 25 and name HN )) ( (resid 35 and name HN )) 3.92 2.12 0.39
assign ((resid 49 and name HN )) ( (resid 51 and name HN )) 3.42 1.62 0.34
assign ((resid 51 and name HN )) ( (resid 51 and name HG* )) 4.18 2.38 0.42
assign ((resid 58 and name HN )) ( (resid 58 and name HG12 )) 4.11 2.31 0.41
assign ((resid 56 and name HN )) ( (resid 56 and name HG* )) 5.42 3.62 0.54
assign ((resid 36 and name HD* )) ( (resid 37 and name HN )) 6.64 4.84 0.66
assign ((resid 37 and name HG* )) ( (resid 38 and name HN )) 6.35 4.55 0.63
assign ((resid 44 and name HG )) ( (resid 45 and name HN )) 3.55 1.75 0.35
assign ((resid 9 and name HN )) ( (resid 53 and name HG* )) 5.48 3.68 0.55
assign ((resid 17 and name HE* )) ( (resid 45 and name HN )) 7.51 5.71 0.75
assign ((resid 45 and name HN )) ( (resid 47 and name HE* )) 6.95 5.15 0.69
assign ((resid 12 and name HD21 )) ( (resid 51 and name HB* )) 5.95 4.15 0.59
assign ((resid 12 and name HD22 )) ( (resid 51 and name HG* )) 5.76 3.96 0.58
assign ((resid 13 and name HN )) ( (resid 18 and name HE* )) 7.11 5.31 0.71
assign ((resid 35 and name HG )) ( (resid 36 and name HN )) 4.04 2.24 0.40
assign ((resid 51 and name HN )) ( (resid 52 and name HG )) 4.45 2.65 0.44
assign ((resid 16 and name HN )) ( (resid 17 and name HD* )) 7.50 5.70 0.75
assign ((resid 18 and name HD* )) ( (resid 19 and name HN )) 6.14 4.34 0.61
assign ((resid 48 and name HN )) ( (resid 48 and name HG1 )) 4.35 2.55 0.44
assign ((resid 53 and name HG* )) ( (resid 54 and name HN )) 5.36 3.56 0.54
assign ((resid 23 and name HN )) ( (resid 35 and name HB2 )) 4.42 2.62 0.44
assign ((resid 23 and name HN )) ( (resid 35 and name HB1 )) 4.29 2.49 0.43
assign ((resid 19 and name HN )) ( (resid 19 and name HG1 )) 4.48 2.68 0.45
assign ((resid 10 and name HB )) ( (resid 19 and name HN )) 3.33 1.53 0.33
assign ((resid 22 and name HN )) ( (resid 36 and name HE* )) 6.95 5.15 0.69
assign ((resid 19 and name HN )) ( (resid 19 and name HG2 )) 4.48 2.68 0.45
assign ((resid 60 and name HN )) ( (resid 60 and name HG* )) 5.42 3.62 0.54
assign ((resid 12 and name HN )) ( (resid 18 and name HD* )) 6.20 4.40 0.62
assign ((resid 27 and name HG2* )) ( (resid 28 and name HN )) 4.47 2.67 0.45
assign ((resid 30 and name HN )) ( (resid 49 and name HD1* )) 4.50 2.70 0.45
assign ((resid 31 and name HN )) ( (resid 49 and name HD1* )) 4.35 2.55 0.44
assign ((resid 10 and name HN )) ( (resid 10 and name HG1* )) 4.88 3.08 0.49
assign ((resid 34 and name HG1* )) ( (resid 35 and name HN )) 3.70 1.90 0.37
assign ((resid 36 and name HN )) ( (resid 44 and name HD1* )) 4.66 2.86 0.47
assign ((resid 5 and name HN )) ( (resid 24 and name HG1* )) 4.26 2.46 0.43
assign ((resid 11 and name HN )) ( (resid 11 and name HG2* )) 3.95 2.15 0.40
assign ((resid 6 and name HN )) ( (resid 24 and name HG1* )) 4.50 2.70 0.45
assign ((resid 7 and name HG2* )) ( (resid 8 and name HN )) 3.76 1.96 0.38
assign ((resid 9 and name HN )) ( (resid 55 and name HG2* )) 4.32 2.52 0.43
assign ((resid 35 and name HD1* )) ( (resid 43 and name HN )) 4.04 2.24 0.40
assign ((resid 27 and name HN )) ( (resid 27 and name HG2* )) 3.88 2.08 0.39
assign ((resid 11 and name HN )) ( (resid 52 and name HD2* )) 4.75 2.95 0.47
assign ((resid 8 and name HG2* )) ( (resid 24 and name HN )) 4.04 2.24 0.40
assign ((resid 49 and name HN )) ( (resid 49 and name HD1* )) 4.50 2.70 0.45
assign ((resid 46 and name HG2* )) ( (resid 47 and name HN )) 3.82 2.02 0.38
assign ((resid 6 and name HB* )) ( (resid 7 and name HN )) 3.64 1.84 0.36
assign ((resid 24 and name HG1* )) ( (resid 33 and name HN )) 4.81 3.01 0.48
assign ((resid 35 and name HN )) ( (resid 44 and name HD1* )) 4.91 3.11 0.49
assign ((resid 52 and name HN )) ( (resid 52 and name HD1* )) 5.00 3.20 0.50
assign ((resid 46 and name HN )) ( (resid 46 and name HG2* )) 4.94 3.14 0.49
assign ((resid 45 and name HG1* )) ( (resid 46 and name HN )) 3.42 1.62 0.34
assign ((resid 10 and name HG1* )) ( (resid 18 and name HN )) 4.66 2.86 0.47
assign ((resid 10 and name HG1* )) ( (resid 19 and name HN )) 4.60 2.80 0.46
assign ((resid 33 and name HB* )) ( (resid 34 and name HN )) 4.38 2.58 0.44
assign ((resid 52 and name HD2* )) ( (resid 53 and name HN )) 4.88 3.08 0.49
assign ((resid 22 and name HN )) ( (resid 34 and name HG1* )) 4.97 3.17 0.50
assign ((resid 7 and name HG2* )) ( (resid 22 and name HN )) 4.38 2.58 0.44
assign ((resid 8 and name HG1* )) ( (resid 54 and name HN )) 4.44 2.64 0.44
assign ((resid 34 and name HN )) ( (resid 34 and name HG2* )) 3.70 1.90 0.37
assign ((resid 32 and name HB* )) ( (resid 33 and name HN )) 3.91 2.11 0.39
assign ((resid 23 and name HN )) ( (resid 34 and name HG1* )) 4.16 2.36 0.42
assign ((resid 27 and name HG1* )) ( (resid 28 and name HN )) 3.64 1.84 0.36
assign ((resid 8 and name HG1* )) ( (resid 55 and name HN )) 4.26 2.46 0.43
assign ((resid 55 and name HN )) ( (resid 55 and name HG1* )) 4.26 2.46 0.43
assign ((resid 49 and name HN )) ( (resid 49 and name HD2* )) 4.07 2.27 0.41
assign ((resid 55 and name HG1* )) ( (resid 56 and name HN )) 4.13 2.33 0.41
assign ((resid 23 and name HN )) ( (resid 23 and name HD* )) 6.57 4.77 0.66
assign ((resid 58 and name HN )) ( (resid 58 and name HG2* )) 4.35 2.55 0.44
assign ((resid 24 and name HG1* )) ( (resid 25 and name HN )) 4.10 2.30 0.41
assign ((resid 8 and name HG2* )) ( (resid 22 and name HN )) 4.01 2.21 0.40
assign ((resid 25 and name HE21 )) ( (resid 35 and name HD2* )) 4.38 2.58 0.44
assign ((resid 16 and name HN )) ( (resid 16 and name HG2* )) 4.41 2.61 0.44
assign ((resid 13 and name HG* )) ( (resid 14 and name HN )) 5.31 3.51 0.53
assign ((resid 25 and name HE22 )) ( (resid 35 and name HD2* )) 4.38 2.58 0.44
assign ((resid 10 and name HG1* )) ( (resid 11 and name HN )) 4.10 2.30 0.41
assign ((resid 3 and name HN )) ( (resid 6 and name HB* )) 3.45 1.65 0.34
assign ((resid 36 and name HA )) ( (resid 37 and name HN )) 2.65 0.85 0.27
assign ((resid 25 and name HB1 )) ( (resid 26 and name HN )) 3.64 1.84 0.36
assign ((resid 7 and name HA )) ( (resid 8 and name HN )) 2.59 0.79 0.26
assign ((resid 40 and name HB2 )) ( (resid 41 and name HN )) 4.01 2.21 0.40
assign ((resid 8 and name HA )) ( (resid 9 and name HN )) 2.68 0.88 0.27
assign ((resid 18 and name HN )) ( (resid 18 and name HB2 )) 2.80 1.00 0.28
assign ((resid 31 and name HN )) ( (resid 31 and name HB2 )) 2.93 1.13 0.29
assign ((resid 50 and name HN )) ( (resid 50 and name HB2 )) 3.55 1.75 0.35
assign ((resid 50 and name HA )) ( (resid 50 and name HB2 )) 2.74 0.94 0.27
assign ((resid 46 and name HN )) ( (resid 46 and name HB )) 2.83 1.03 0.28
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 2.74 0.94 0.27
assign ((resid 48 and name HB1 )) ( (resid 49 and name HN )) 3.70 1.90 0.37
assign ((resid 48 and name HN )) ( (resid 48 and name HB1 )) 3.61 1.81 0.36
assign ((resid 58 and name HN )) ( (resid 58 and name HB )) 2.99 1.19 0.30
assign ((resid 23 and name HA )) ( (resid 24 and name HN )) 2.56 0.76 0.26
assign ((resid 23 and name HN )) ( (resid 23 and name HB2 )) 3.39 1.59 0.34
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 2.68 0.88 0.27
assign ((resid 43 and name HA )) ( (resid 44 and name HN )) 2.52 0.72 0.25
assign ((resid 17 and name HA )) ( (resid 18 and name HN )) 2.93 1.13 0.29
assign ((resid 56 and name HN )) ( (resid 56 and name HB1 )) 3.48 1.68 0.35
assign ((resid 52 and name HN )) ( (resid 52 and name HB1 )) 3.61 1.81 0.36
assign ((resid 52 and name HB1 )) ( (resid 53 and name HN )) 3.48 1.68 0.35
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 2.65 0.85 0.27
assign ((resid 45 and name HA )) ( (resid 46 and name HN )) 2.52 0.72 0.25
assign ((resid 50 and name HN )) ( (resid 50 and name HB1 )) 3.08 1.28 0.31
assign ((resid 47 and name HB1 )) ( (resid 48 and name HN )) 3.14 1.34 0.31
assign ((resid 46 and name HA )) ( (resid 47 and name HN )) 2.59 0.79 0.26
assign ((resid 48 and name HN )) ( (resid 48 and name HB2 )) 3.39 1.59 0.34
assign ((resid 57 and name HB2 )) ( (resid 58 and name HN )) 4.14 2.34 0.41
assign ((resid 26 and name HB* )) ( (resid 27 and name HN )) 4.46 2.66 0.45
assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 2.71 0.91 0.27
assign ((resid 35 and name HB1 )) ( (resid 36 and name HN )) 4.11 2.31 0.41
assign ((resid 34 and name HA )) ( (resid 35 and name HN )) 2.62 0.82 0.26
assign ((resid 13 and name HB )) ( (resid 14 and name HN )) 4.01 2.21 0.40
assign ((resid 43 and name HN )) ( (resid 43 and name HB1 )) 3.58 1.78 0.36
assign ((resid 56 and name HN )) ( (resid 56 and name HB2 )) 3.48 1.68 0.35
assign ((resid 49 and name HN )) ( (resid 49 and name HB2 )) 2.80 1.00 0.28
assign ((resid 45 and name HN )) ( (resid 45 and name HB )) 3.17 1.37 0.32
assign ((resid 20 and name HB1 )) ( (resid 21 and name HN )) 3.30 1.50 0.33
assign ((resid 20 and name HN )) ( (resid 20 and name HB1 )) 3.52 1.72 0.35
assign ((resid 25 and name HN )) ( (resid 25 and name HB2 )) 3.76 1.96 0.38
assign ((resid 42 and name HB1 )) ( (resid 43 and name HN )) 3.86 2.06 0.39
assign ((resid 47 and name HB2 )) ( (resid 48 and name HN )) 3.30 1.50 0.33
assign ((resid 47 and name HN )) ( (resid 47 and name HB2 )) 3.39 1.59 0.34
assign ((resid 20 and name HN )) ( (resid 20 and name HB2 )) 3.11 1.31 0.31
assign ((resid 42 and name HB2 )) ( (resid 43 and name HN )) 3.86 2.06 0.39
assign ((resid 57 and name HB1 )) ( (resid 58 and name HN )) 3.79 1.99 0.38
assign ((resid 9 and name HN )) ( (resid 9 and name HB2 )) 3.86 2.06 0.39
assign ((resid 14 and name HN )) ( (resid 14 and name HB1 )) 3.27 1.47 0.33
assign ((resid 9 and name HN )) ( (resid 9 and name HB1 )) 3.86 2.06 0.39
assign ((resid 23 and name HN )) ( (resid 23 and name HB1 )) 3.39 1.59 0.34
assign ((resid 44 and name HN )) ( (resid 44 and name HB2 )) 3.21 1.41 0.32
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assign ((resid 23 and name HB* )) ( (resid 35 and name HG )) 4.06 2.26 0.41
assign ((resid 25 and name HN )) ( (resid 25 and name HB* )) 3.06 1.26 0.31
assign ((resid 25 and name HN )) ( (resid 25 and name HE* )) 4.41 2.61 0.44
assign ((resid 25 and name HA )) ( (resid 25 and name HE* )) 4.12 2.32 0.41
assign ((resid 25 and name HB* )) ( (resid 33 and name HB* )) 5.33 3.53 0.53
assign ((resid 25 and name HB* )) ( (resid 44 and name HD1* )) 6.29 4.49 0.63
assign ((resid 25 and name HE* )) ( (resid 35 and name HB1 )) 3.55 1.75 0.35
assign ((resid 25 and name HE* )) ( (resid 35 and name HD2* )) 3.78 1.98 0.38
assign ((resid 26 and name HN )) ( (resid 26 and name HG* )) 5.11 3.31 0.51
assign ((resid 26 and name HG* )) ( (resid 27 and name HN )) 4.94 3.14 0.49
assign ((resid 26 and name HG* )) ( (resid 33 and name HN )) 4.41 2.61 0.44
assign ((resid 29 and name HN )) ( (resid 29 and name HB* )) 3.49 1.69 0.35
assign ((resid 29 and name HB* )) ( (resid 30 and name HN )) 3.94 2.14 0.39
assign ((resid 31 and name HG* )) ( (resid 48 and name HA )) 4.17 2.37 0.42
assign ((resid 31 and name HG* )) ( (resid 48 and name HG* )) 4.99 3.19 0.50
assign ((resid 35 and name HD1* )) ( (resid 42 and name HB* )) 4.74 2.94 0.47
assign ((resid 36 and name HB2 )) ( (resid 43 and name HB* )) 5.17 3.37 0.52
assign ((resid 37 and name HN )) ( (resid 37 and name HB* )) 3.01 1.21 0.30
assign ((resid 37 and name HA )) ( (resid 42 and name HB* )) 4.76 2.96 0.48
assign ((resid 37 and name HB* )) ( (resid 38 and name HN )) 3.94 2.14 0.39
assign ((resid 37 and name HG* )) ( (resid 42 and name HB* )) 5.55 3.75 0.56
assign ((resid 38 and name HB* )) ( (resid 39 and name HN )) 3.91 2.11 0.39
assign ((resid 38 and name HB* )) ( (resid 41 and name HE3 )) 4.58 2.78 0.46
assign ((resid 39 and name HA* )) ( (resid 40 and name HN )) 3.13 1.33 0.31
assign ((resid 40 and name HB* )) ( (resid 40 and name HD2* )) 3.00 1.20 0.30
assign ((resid 40 and name HB* )) ( (resid 41 and name HN )) 3.52 1.72 0.35
assign ((resid 41 and name HZ2 )) ( (resid 43 and name HB* )) 4.15 2.35 0.42
assign ((resid 42 and name HN )) ( (resid 42 and name HB* )) 3.32 1.52 0.33
assign ((resid 43 and name HN )) ( (resid 43 and name HB* )) 3.13 1.33 0.31
assign ((resid 48 and name HN )) ( (resid 48 and name HG* )) 3.55 1.75 0.35
assign ((resid 53 and name HN )) ( (resid 53 and name HB* )) 3.50 1.70 0.35
assign ((resid 53 and name HB* )) ( (resid 54 and name HN )) 3.53 1.73 0.35
assign ((resid 56 and name HN )) ( (resid 56 and name HB* )) 2.85 1.05 0.28
assign ((resid 56 and name HA )) ( (resid 57 and name HD* )) 2.70 0.90 0.27
assign ((resid 56 and name HB* )) ( (resid 57 and name HD* )) 3.84 2.04 0.38
assign ((resid 58 and name HN )) ( (resid 58 and name HG1* )) 3.58 1.78 0.36
list of removed NOE constraints
3-> GLU 51 HN - GLU 51 HB* 1.80 4.57 # NoRestrctn I [2.29 3.93] -- intra
24-> ASP 42 HN - ASP 42 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
64-> ASN 40 HN - ASN 40 HB1 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
90-> GLY 30 HN - GLY 30 HA2 1.80 3.11 # NoRestrctn I [2.00 2.99] -- intra
96-> ARG 19 HN - ARG 19 HA 1.80 2.95 # NoRestrctn I [2.22 2.95] -- intra
131-> TYR 17 HN - TYR 17 HD* 1.80 7.68 # NoRestrctn I [2.29 6.01] -- intra
142-> ALA 32 HN - ALA 32 HB* 1.80 3.83 # NoRestrctn I [2.66 3.68] -- intra
165-> ALA 54 HN - ALA 54 HB* 1.80 3.76 # NoRestrctn I [2.66 3.68] -- intra
189-> PHE 36 HA - PHE 36 HB1 1.80 3.29 # NoRestrctn I [2.22 3.02] -- intra
205-> ASN 12 HN - ASN 12 HB* 1.80 4.50 # NoRestrctn I [2.29 3.93] -- intra
208-> GLU 53 HN - GLU 53 HB1 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
209-> VAL 8 HA - VAL 8 HB 1.80 3.19 # NoRestrctn I [2.22 3.02] -- intra
212-> LYS 31 HA - LYS 31 HB1 1.80 3.29 # NoRestrctn I [2.22 3.02] -- intra
216-> GLU 60 HN - GLU 60 HB* 1.80 4.57 # NoRestrctn I [2.29 3.93] -- intra
219-> SER 50 HA - SER 50 HB1 1.80 3.11 # NoRestrctn I [2.22 3.02] -- intra
221-> PHE 47 HN - PHE 47 HB1 1.80 4.48 # NoRestrctn I [2.00 4.30] -- intra
234-> VAL 13 HA - VAL 13 HB 1.80 3.26 # NoRestrctn I [2.22 3.02] -- intra
242-> ASP 42 HN - ASP 42 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
251-> ASP 29 HN - ASP 29 HA 1.80 3.11 # NoRestrctn I [2.22 2.95] -- intra
253-> GLU 53 HN - GLU 53 HB2 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
257-> PHE 3 HN - PHE 3 HB1 1.80 4.62 # NoRestrctn I [2.00 4.30] -- intra
270-> ASN 40 HN - ASN 40 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
281-> PHE 3 HA - PRO 4 HD* 1.80 4.43 # NoRestrctn S [2.00 3.95] -- sequential
283-> ILE 2 HA - ILE 2 HG12 1.80 4.65 # NoRestrctn I [2.06 4.60] -- intra
284-> GLU 53 HN - GLU 53 HG* 1.80 6.34 # NoRestrctn I [2.29 6.01] -- intra
293-> GLN 25 HN - GLN 25 HG* 1.80 7.02 # NoRestrctn I [2.29 6.01] -- intra
298-> ILE 2 HA - ILE 2 HG11 1.80 4.65 # NoRestrctn I [2.06 4.60] -- intra
357-> VAL 13 HN - VAL 13 HG* 1.80 4.98 # NoRestrctn I [2.35 4.35] -- intra
359-> ILE 58 HA - ILE 58 HD1* 1.80 6.90 # NoRestrctn I [2.11 5.99] -- intra
364-> LEU 52 HA - LEU 52 HD1* 1.80 7.17 # NoRestrctn I [2.11 5.99] -- intra
366-> ALA 33 HN - ALA 33 HB* 1.80 3.83 # NoRestrctn I [2.66 3.68] -- intra
367-> ALA 6 HN - ALA 6 HB* 1.80 3.76 # NoRestrctn I [2.66 3.68] -- intra
369-> LEU 49 HA - LEU 49 HD1* 1.80 7.00 # NoRestrctn I [2.11 5.99] -- intra
371-> LEU 23 HA - LEU 23 HD* 1.80 6.69 # NoRestrctn I [2.46 4.44] -- intra
373-> VAL 45 HN - VAL 45 HG2* 1.80 6.28 # NoRestrctn I [2.29 6.01] -- intra
440-> ALA 32 HA - ALA 33 HB* 1.80 6.12 # NoRestrctn S [2.00 6.01] -- sequential
449-> ALA 33 HB* - VAL 34 HA 1.80 7.17 # NoRestrctn S [2.00 6.01] -- sequential
480-> PHE 36 HN - PHE 36 HD* 1.80 7.06 # NoRestrctn I [2.29 6.01] -- intra
484-> PHE 20 HN - PHE 20 HD* 1.80 6.89 # NoRestrctn I [2.29 6.01] -- intra
493-> PHE 47 HN - PHE 47 HD* 1.80 6.93 # NoRestrctn I [2.29 6.01] -- intra
542-> ASP 14 HA - ASP 14 HB* 1.80 2.84 # FixedDistn I [0.00 0.00] -- intra
548-> GLU 21 HA - GLU 21 HG* 1.80 4.06 # NoRestrctn I [2.23 4.01] -- intra
====== TOTAL ======: 42
table of distance constraints violations
Residual Violations greater than 0.10
20-> ASP 14 HN - ASP 14 HB2 [ 1.80 3.60] 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
46-> ASP 15 HN - ASP 15 HB3 [ 1.80 3.22] 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 0.32 0.00 0.00 0.00 0.00 - 1 [ 0.32 .. 0.32]
61-> ASP 14 HN - ASP 15 HN [ 1.80 3.22] 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 0.00 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11]
80-> VAL 55 HN - VAL 55 HB [ 1.80 3.42] 0.39 0.36 0.00 0.28 0.40 0.36 0.25 0.40 0.40 0.39 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.37 0.40 0.00 - 13 [ 0.24 .. 0.40]
88-> VAL 55 HB - LYS 56 HN [ 1.80 3.29] 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.73 0.00 0.71 0.73 0.00 0.74 0.00 0.00 0.64 - 7 [ 0.64 .. 0.74]
99-> THR 16 HN - THR 16 HB [ 1.80 3.53] 0.00 0.11 0.09 0.00 0.00 0.00 0.11 0.12 0.10 0.10 0.00 0.00 0.11 0.16 0.00 0.10 0.00 0.09 0.11 0.00 - 11 [ 0.09 .. 0.16]
108-> PHE 3 HN - PHE 3 HB2 [ 1.80 3.87] 0.00 0.09 0.06 0.00 0.09 0.06 0.00 0.00 0.10 0.11 0.00 0.09 0.08 0.00 0.00 0.00 0.10 0.00 0.10 0.00 - 10 [ 0.06 .. 0.11]
192-> ASN 40 HB2 - TRP 41 HN [ 1.80 4.41] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 - 2 [ 0.05 .. 0.17]
202-> ILE 58 HN - ILE 58 HB [ 1.80 3.29] 0.00 0.00 0.00 0.00 0.38 0.35 0.00 0.00 0.40 0.00 0.00 0.00 0.39 0.37 0.35 0.00 0.00 0.00 0.00 0.00 - 6 [ 0.35 .. 0.40]
211-> LYS 56 HN - LYS 56 HB3 [ 1.80 3.83] 0.00 0.00 0.00 0.00 0.00 0.00 0.21 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 [ 0.21 .. 0.21]
256-> THR 16 HB - TYR 17 HN [ 1.80 3.79] 0.00 0.34 0.25 0.00 0.00 0.00 0.13 0.13 0.19 0.28 0.00 0.00 0.34 0.17 0.00 0.31 0.00 0.27 0.24 0.00 - 11 [ 0.13 .. 0.34]
276-> ILE 58 HB - LEU 59 HN [ 1.80 3.66] 0.49 0.40 0.32 0.45 0.00 0.00 0.45 0.32 0.00 0.45 0.31 0.38 0.00 0.00 0.00 0.30 0.44 0.48 0.34 0.47 - 14 [ 0.30 .. 0.49]
301-> THR 7 HB - VAL 55 HB [ 1.80 4.69] 0.10 0.08 0.00 0.08 0.08 0.07 0.02 0.14 0.04 0.07 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.10 0.10 0.00 - 13 [ 0.01 .. 0.14]
487-> ASN 38 HN - TRP 41 HE3 [ 1.80 4.21] 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.20 - 3 [ 0.07 .. 0.20]
586-> LYS 56 HN - LYS 56 HB* [ 1.80 3.13] 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.16 .. 0.16]
-------------------------------------------
Number of Violations greater than 0.10 2 4 3 2 2 2 7 5 4 4 2 2 4 5 2 4 2 3 7 3
-------------------------------------------
---- Summary Of Residual Distance Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
0.1 - 0.2 ang: 0 1 0 0 0 0 4 3 2 1 0 0 1 3 0 0 0 0 4 1 1.00
0.2 - 0.5 ang: 2 3 2 2 2 2 3 2 2 3 1 1 3 1 1 4 1 3 3 1 2.10
> 0.5 ang: 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 1 0.35
Total : 11 15 11 8 10 12 14 13 13 12 8 9 13 12 9 14 9 13 19 10 11.75
Minimum Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Maximum Violation : 0.490 0.398 0.721 0.454 0.396 0.355 0.450 0.402 0.401 0.454 0.688 0.731 0.391 0.709 0.726 0.318 0.737 0.480 0.397 0.639 0.737
Max Intra Viol : 0.390 0.363 0.090 0.281 0.396 0.355 0.253 0.402 0.401 0.391 0.011 0.090 0.391 0.366 0.355 0.318 0.099 0.370 0.397 0.000 0.402
Max Seque Viol : 0.490 0.398 0.721 0.454 0.033 0.063 0.450 0.317 0.192 0.454 0.688 0.731 0.337 0.709 0.726 0.314 0.737 0.480 0.337 0.639 0.737
Max Medium Viol : 0.067 0.068 0.023 0.043 0.047 0.006 0.032 0.078 0.059 0.065 0.063 0.067 0.078 0.055 0.060 0.049 0.050 0.056 0.101 0.200 0.200
Max Long Viol : 0.099 0.082 0.000 0.076 0.080 0.065 0.039 0.136 0.044 0.071 0.000 0.000 0.047 0.012 0.015 0.056 0.019 0.099 0.102 0.039 0.136
Average Violation : 0.002 0.003 0.003 0.002 0.002 0.002 0.003 0.002 0.002 0.003 0.002 0.002 0.002 0.003 0.002 0.003 0.003 0.003 0.003 0.003 0.00241
Avge Intra Viol : 0.003 0.004 0.001 0.002 0.006 0.005 0.005 0.004 0.006 0.004 0.000 0.001 0.005 0.003 0.002 0.004 0.001 0.003 0.004 0.000 0.00322
Avge Seque Viol : 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.00049
Avge Mediu Viol : 0.010 0.014 0.024 0.008 0.001 0.002 0.010 0.009 0.004 0.015 0.019 0.022 0.007 0.020 0.014 0.012 0.022 0.015 0.014 0.021 0.01317
Avge Long Viol : 0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.001 0.001 0.000 0.00038
RMS Violation : 0.026 0.028 0.035 0.022 0.024 0.021 0.026 0.023 0.026 0.028 0.031 0.034 0.025 0.035 0.033 0.025 0.036 0.028 0.026 0.034 0.02869
RMS Intra : 0.031 0.031 0.009 0.022 0.045 0.040 0.032 0.034 0.046 0.033 0.001 0.007 0.038 0.032 0.028 0.033 0.009 0.030 0.034 0.000 0.03004
RMS Sequential : 0.006 0.007 0.002 0.004 0.004 0.000 0.003 0.006 0.005 0.005 0.005 0.005 0.007 0.005 0.005 0.004 0.004 0.005 0.009 0.016 0.00622
RMS Medium range : 0.065 0.070 0.110 0.060 0.005 0.011 0.062 0.046 0.026 0.071 0.101 0.110 0.045 0.099 0.096 0.058 0.114 0.073 0.059 0.105 0.07625
RMS Long range : 0.007 0.006 0.000 0.005 0.005 0.005 0.004 0.009 0.004 0.005 0.000 0.000 0.004 0.001 0.001 0.005 0.001 0.007 0.008 0.003 0.00482
Final --global-- Summary for 20 models, 589 NOEs/model, 11780 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 28.335
Summ sq. viol : 9.699
Maximum viol : 0.737
Average viol : 0.00241
RMSD viol : 0.02869
Std. Dev. viol : 0.02859
RMS Intra : 0.03004
RMS Seque : 0.00622
RMS Medi : 0.07625
RMS Long : 0.00482
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 0.529 0.610 0.473 0.163
ILE A 2 0.682 0.995 1.000 1.000
PHE A 3 0.974 0.999 0.486 0.999 3 3
PRO A 4 0.998 0.991 0.936 0.873 4 4
GLY A 5 0.997 0.991 5 5
ALA A 6 0.988 0.998 6 6
THR A 7 0.999 0.999 0.999 7 7
VAL A 8 1.000 0.990 1.000 8 8
ARG A 9 0.979 0.996 0.730 0.996 0.174 0.996 1.000 9 9
VAL A 10 0.998 0.999 1.000 10 10
THR A 11 0.994 0.983 0.999 11 11
ASN A 12 0.989 0.999 1.000 0.967 12 12
VAL A 13 0.997 0.990 0.681 13 13
ASP A 14 0.986 0.912 0.861 0.946 14 14
ASP A 15 0.967 0.989 0.953 0.813 15 15
THR A 16 0.985 0.990 0.515 16 16
TYR A 17 0.998 0.999 0.997 0.899 17 17
TYR A 18 0.995 0.928 0.999 0.996 18 18
ARG A 19 0.749 0.922 0.652 1.000 0.720 0.999 1.000
PHE A 20 0.982 0.998 0.999 0.715 20 20
GLU A 21 0.991 0.983 0.999 0.998 0.984 21 21
GLY A 22 0.978 0.999 22 22
LEU A 23 0.999 0.998 0.722 0.755 23 23
VAL A 24 0.999 0.998 1.000 24 24
GLN A 25 0.994 0.999 1.000 1.000 1.000 25 25
ARG A 26 0.998 0.985 0.511 0.998 0.217 0.978 1.000 26 26
VAL A 27 0.990 0.998 1.000 27 27
SER A 28 0.905 0.628 0.362
ASP A 29 0.469 0.732 0.618 0.900
GLY A 30 0.716 0.954
LYS A 31 0.999 0.999 1.000 0.999 1.000 1.000 31 31
ALA A 32 0.997 0.999 32 32
ALA A 33 0.999 0.992 33 33
VAL A 34 0.993 0.999 1.000 34 34
LEU A 35 1.000 0.997 1.000 1.000 35 35
PHE A 36 0.992 0.998 0.998 0.299 36 36
GLU A 37 0.983 0.704 0.742 0.999 1.000
ASN A 38 0.692 0.672 0.788 0.922
GLY A 39 0.859 0.687
ASN A 40 0.723 0.909 0.857 0.946
TRP A 41 0.911 0.996 1.000 0.994 41 41
ASP A 42 0.995 0.986 0.511 0.575 42 42
LYS A 43 0.998 0.999 0.999 0.790 1.000 1.000 43 43
LEU A 44 0.999 0.999 1.000 1.000 44 44
VAL A 45 0.999 0.999 1.000 45 45
THR A 46 1.000 1.000 1.000 46 46
PHE A 47 1.000 0.999 0.999 0.699 47 47
ARG A 48 1.000 0.999 1.000 0.997 0.934 0.999 1.000 48 48
LEU A 49 0.999 0.997 1.000 1.000 49 49
SER A 50 0.998 1.000 1.000 50 50
GLU A 51 0.997 0.998 0.998 0.992 0.878 51 51
LEU A 52 0.999 0.995 1.000 1.000 52 52
GLU A 53 0.993 0.985 0.798 0.999 0.998 53 53
ALA A 54 0.994 0.995 54 54
VAL A 55 0.960 0.970 0.561 55 55
LYS A 56 0.678 0.972 0.582 0.999 1.000 0.931
PRO A 57 0.989 0.987 0.901 0.824 57 57
ILE A 58 0.985 0.977 0.156 1.000 58 58
LEU A 59 0.671 0.791 0.598 0.643
GLU A 60 0.741 0.634 0.488 0.999 0.999
HIS A 61 0.744 0.647 0.302 0.273
HIS A 62 0.899 0.615 0.461 0.686
HIS A 63 0.422 0.726 0.418 0.324
HIS A 64 0.686 0.587 0.474 0.460
HIS A 65 0.703 0.606 0.460 0.651
HIS A 66 0.883 0.633 0.533
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 `SGR42_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 1 is: 0.998
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 2 is: 1.423
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 3 is: 0.395
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 4 is: 0.387
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 5 is: 0.614
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 6 is: 0.505
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 7 is: 1.545
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 8 is: 1.221
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 9 is: 1.187
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 10 is: 1.097
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 11 is: 0.859
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 12 is: 0.271 (*)
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 13 is: 0.579
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 14 is: 0.343
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 15 is: 0.384
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 16 is: 0.782
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 17 is: 0.489
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 18 is: 0.513
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 19 is: 0.879
> Kabsch RMSD of backbone atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 20 is: 0.354
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[3..18],[20..27],[31..36],[41..55],[57..58], is: 0.741
> Range of RMSD values to reference struct. is 0.271 to 1.545
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 1 is: 1.149
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 2 is: 1.802
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 3 is: 0.697
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 4 is: 0.742
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 5 is: 0.843
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 6 is: 0.930
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 7 is: 1.848
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 8 is: 1.425
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 9 is: 1.562
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 10 is: 1.282
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 11 is: 1.137
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 12 is: 0.657 (*)
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 13 is: 0.872
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 14 is: 0.709
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 15 is: 0.729
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 16 is: 1.029
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 17 is: 0.890
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 18 is: 0.810
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 19 is: 1.142
> Kabsch RMSD of heavy atoms in res. A[3..18],A[20..27],A[31..36],A[41..55],A[57..58],for model 20 is: 0.763
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[3..18],[20..27],[31..36],[41..55],[57..58], is: 1.051
> Range of RMSD values to reference struct. is 0.657 to 1.848
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..66],for model 1 is: 2.528
> Kabsch RMSD of backb atoms in res. *[1..66],for model 2 is: 3.627
> Kabsch RMSD of backb atoms in res. *[1..66],for model 3 is: 1.769
> Kabsch RMSD of backb atoms in res. *[1..66],for model 4 is: 1.834
> Kabsch RMSD of backb atoms in res. *[1..66],for model 5 is: 3.750
> Kabsch RMSD of backb atoms in res. *[1..66],for model 6 is: 2.207
> Kabsch RMSD of backb atoms in res. *[1..66],for model 7 is: 4.480
> Kabsch RMSD of backb atoms in res. *[1..66],for model 8 is: 3.097
> Kabsch RMSD of backb atoms in res. *[1..66],for model 9 is: 5.096
> Kabsch RMSD of backb atoms in res. *[1..66],for model 10 is: 5.326
> Kabsch RMSD of backb atoms in res. *[1..66],for model 11 is: 2.818
> Kabsch RMSD of backb atoms in res. *[1..66],for model 12 is: 2.508
> Kabsch RMSD of backb atoms in res. *[1..66],for model 13 is: 1.667 (*)
> Kabsch RMSD of backb atoms in res. *[1..66],for model 14 is: 1.815
> Kabsch RMSD of backb atoms in res. *[1..66],for model 15 is: 2.178
> Kabsch RMSD of backb atoms in res. *[1..66],for model 16 is: 3.462
> Kabsch RMSD of backb atoms in res. *[1..66],for model 17 is: 2.294
> Kabsch RMSD of backb atoms in res. *[1..66],for model 18 is: 2.903
> Kabsch RMSD of backb atoms in res. *[1..66],for model 19 is: 4.282
> Kabsch RMSD of backb atoms in res. *[1..66],for model 20 is: 2.428
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..66], is: 3.003
> Range of RMSD values to reference struct. is 1.667 to 5.326
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 1 is: 2.927
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 2 is: 4.382
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 3 is: 2.601
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 4 is: 2.298
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 5 is: 4.334
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 6 is: 2.986
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 7 is: 5.083
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 8 is: 3.550
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 9 is: 5.883
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 10 is: 5.972
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 11 is: 3.208
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 12 is: 3.108
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 13 is: 2.240 (*)
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 14 is: 2.512
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 15 is: 2.779
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 16 is: 4.026
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 17 is: 2.796
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 18 is: 3.562
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 19 is: 4.834
> Kabsch RMSD of heavy atoms in res. *[1..66],for model 20 is: 3.046
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..66], is: 3.606
> Range of RMSD values to reference struct. is 2.240 to 5.972
Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues
RMSD Values
all residues ordered residues selected residues
All backbone atoms 3.0 0.3 0.3
All heavy atoms 3.6 0.7 0.7
Contact Map (constraints list and 3D Coordinates)
JPEG image of Contact Map for Constraints
JPEG image of Contact Map for Coordinates
Output from PROCHECK
Ramachandran Plot for all models
Text summary of Ramachandran Plot
+----------<<< P R O C H E C K S U M M A R Y >>>----------+
| |
| SGR42_R3Cons_em_bcr3_020.rin 0.0 900 residues |
| |
| Ramachandran plot: 95.5% core 4.5% allow 0.0% gener 0.0% disall |
| |
| All Ramachandrans: 0 labelled residues (out of 900) |
| Chi1-chi2 plots: 0 labelled residues (out of 500) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties
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
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
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
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
3 0.12
4 -0.15
5 0.60
6 -0.71
7 -0.10
8 -0.11
9 -0.43
10 -0.36
11 -0.26
12 -0.68
13 0.28
14 -0.21
15 -0.54
16 0.42
17 -1.15
18 -0.91
20 -0.01
21 -0.56
22 -0.39
23 0.09
24 -0.59
25 -0.74
26 -1.74
27 0.36
31 -0.79
32 -0.83
33 -1.32
34 0.19
35 -0.17
36 0.05
41 -0.43
42 -0.87
43 -1.55
44 -0.28
45 0.33
46 0.13
47 -0.68
48 -0.46
49 0.38
50 0.54
51 -0.56
52 -0.43
53 -0.79
54 -0.37
55 -0.82
#Reported_Model_Average -0.367
#Overall_Average_Reported -0.367
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
3 0.27
4 -0.15
5 0.60
6 -0.71
7 0.28
8 -0.27
9 0.13
10 0.22
11 0.11
12 -0.29
13 0.16
14 0.28
15 -0.77
16 0.40
17 -0.19
18 -0.36
20 -0.03
21 0.27
22 -0.39
23 0.34
24 0.05
25 -0.10
26 -0.64
27 0.59
31 0.24
32 -0.83
33 -1.32
34 0.39
35 0.19
36 0.38
41 0.17
42 -0.97
43 -0.71
44 0.14
45 0.48
46 0.48
47 -0.14
48 0.23
49 0.64
50 0.73
51 0.25
52 0.22
53 -0.08
54 -0.37
55 -0.43
#Reported_Model_Average -0.011
#Overall_Average_Reported -0.011
Output from Verify3D
Verify3D Score over a window of $winsize_s residues
JPEG image for Verify3D Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
3 -0.84 -0.84 -1.29 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -1.63
4 0.64 0.44 0.44 0.44 0.44 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.64 0.44 0.44 0.44 0.64
5 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
6 0.49 0.49 0.49 -0.25 0.49 0.49 -0.25 -0.25 0.49 0.49 -0.25 0.49 0.49 -0.25 -0.25 -0.25 0.49 -0.25 0.49 -0.25
7 0.95 0.79 0.79 0.79 0.79 0.95 0.79 0.95 0.95 0.95 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
8 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
9 0.19 0.19 0.19 0.19 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.84 0.19 0.19 0.19 0.84 0.84 0.19
10 1.18 0.71 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 1.18 1.18 1.18 0.71 0.71 0.71 0.71 0.71 1.18 0.71
11 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
12 0.51 -0.26 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
13 -0.74 -0.74 -0.74 -0.74 -0.74 -0.80 -0.80 -0.74 -0.74 -0.74 -0.74 -0.80 -0.74 -0.80 -0.74 -0.80 -0.80 -0.74 -0.74 -0.74
14 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 0.23 0.23
15 0.34 0.34 0.34 0.51 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34
16 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
17 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 1.14 0.52
18 1.25 1.25 -0.43 1.25 1.25 -0.43 1.25 1.25 1.25 -0.43 1.25 1.25 1.25 1.25 1.25 -0.43 1.25 -0.43 1.25 1.25
20 -0.84 -0.84 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 0.71 -0.84
21 0.41 0.41 -0.68 0.41 -0.68 0.41 0.41 -0.68 0.41 -0.68 -0.68 -0.68 0.41 -0.68 0.41 0.41 0.41 -0.68 0.41 -0.68
22 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 1.75 1.75
23 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
24 1.18 1.18 0.71 0.71 1.18 1.18 1.18 1.18 1.18 0.71 0.71 1.18 0.71 1.18 1.18 1.18 1.18 1.18 0.71 1.18
25 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38
26 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12
27 0.71 0.44 0.44 0.44 0.44 0.71 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 1.18 0.44 0.71
31 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 0.55 0.55
32 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
33 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
34 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
35 0.14 0.14 0.14 0.14 0.14 -1.33 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 -1.33 0.14 0.14 0.14 -1.33 0.14
36 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 0.96 0.96
41 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12
42 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
43 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 0.55 0.55
44 -0.81 -0.81 -0.81 -0.81 -0.81 -1.33 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81
45 0.08 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.08 0.08 0.44 0.44 0.44 0.08 0.44 0.44
46 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 0.95 0.79 0.95 0.95 0.79 0.79 0.95
47 1.32 1.32 0.96 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 0.96 1.32 1.32 0.96 1.32 1.32 0.96 1.32
48 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19
49 0.77 -0.33 -0.33 -0.33 -0.33 0.77 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 0.77 -0.33 -0.33 0.77 -0.33 0.77
50 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 0.34 0.34
51 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
52 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 1.07 1.07
53 0.41 -0.37 0.41 -0.37 0.41 0.41 -0.37 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.37 0.41 -0.37 0.41 0.41 0.41
54 0.14 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52 0.14 0.14 -0.52 -0.52 0.14 -0.52 0.14
55 -0.74 -0.09 -0.74 -0.74 -0.74 -0.74 -0.74 -0.40 -0.74 -0.74 -0.74 -0.40 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
#Reported_Model_Average 0.327 0.250 0.184 0.237 0.272 0.295 0.247 0.248 0.281 0.209 0.262 0.284 0.258 0.257 0.250 0.219 0.259 0.258 0.296 0.269
#Overall_Average_Reported 0.258
Output from ProsaII
ProsaII Score over a window of $winsize_s residues
JPEG image for ProsaII Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
3 -0.84 -0.84 -1.29 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -1.63
4 0.64 0.44 0.44 0.44 0.44 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.64 0.44 0.44 0.44 0.64
5 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
6 0.49 0.49 0.49 -0.25 0.49 0.49 -0.25 -0.25 0.49 0.49 -0.25 0.49 0.49 -0.25 -0.25 -0.25 0.49 -0.25 0.49 -0.25
7 0.95 0.79 0.79 0.79 0.79 0.95 0.79 0.95 0.95 0.95 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
8 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
9 0.19 0.19 0.19 0.19 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.19 0.84 0.19 0.19 0.19 0.84 0.84 0.19
10 1.18 0.71 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 1.18 1.18 1.18 0.71 0.71 0.71 0.71 0.71 1.18 0.71
11 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
12 0.51 -0.26 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
13 -0.74 -0.74 -0.74 -0.74 -0.74 -0.80 -0.80 -0.74 -0.74 -0.74 -0.74 -0.80 -0.74 -0.80 -0.74 -0.80 -0.80 -0.74 -0.74 -0.74
14 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 0.23 0.23
15 0.34 0.34 0.34 0.51 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34
16 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
17 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 1.14 0.52
18 1.25 1.25 -0.43 1.25 1.25 -0.43 1.25 1.25 1.25 -0.43 1.25 1.25 1.25 1.25 1.25 -0.43 1.25 -0.43 1.25 1.25
20 -0.84 -0.84 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84 0.71 -0.84
21 0.41 0.41 -0.68 0.41 -0.68 0.41 0.41 -0.68 0.41 -0.68 -0.68 -0.68 0.41 -0.68 0.41 0.41 0.41 -0.68 0.41 -0.68
22 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 1.75 1.75
23 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
24 1.18 1.18 0.71 0.71 1.18 1.18 1.18 1.18 1.18 0.71 0.71 1.18 0.71 1.18 1.18 1.18 1.18 1.18 0.71 1.18
25 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38 -2.38
26 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12 -1.12
27 0.71 0.44 0.44 0.44 0.44 0.71 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 1.18 0.44 0.71
31 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 0.55 0.55
32 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
33 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
34 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
35 0.14 0.14 0.14 0.14 0.14 -1.33 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 -1.33 0.14 0.14 0.14 -1.33 0.14
36 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 0.96 0.96
41 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12
42 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
43 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 0.55 0.55
44 -0.81 -0.81 -0.81 -0.81 -0.81 -1.33 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81
45 0.08 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.08 0.08 0.44 0.44 0.44 0.08 0.44 0.44
46 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 0.95 0.79 0.95 0.95 0.79 0.79 0.95
47 1.32 1.32 0.96 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 0.96 1.32 1.32 0.96 1.32 1.32 0.96 1.32
48 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19
49 0.77 -0.33 -0.33 -0.33 -0.33 0.77 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 0.77 -0.33 -0.33 0.77 -0.33 0.77
50 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 0.34 0.34
51 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
52 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 1.07 1.07
53 0.41 -0.37 0.41 -0.37 0.41 0.41 -0.37 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.37 0.41 -0.37 0.41 0.41 0.41
54 0.14 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52 0.14 0.14 -0.52 -0.52 0.14 -0.52 0.14
55 -0.74 -0.09 -0.74 -0.74 -0.74 -0.74 -0.74 -0.40 -0.74 -0.74 -0.74 -0.40 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
#Reported_Model_Average 0.327 0.250 0.184 0.237 0.272 0.295 0.247 0.248 0.281 0.209 0.262 0.284 0.258 0.257 0.250 0.219 0.259 0.258 0.296 0.269
#Overall_Average_Reported 0.258
Output from MolProbity
VdW violations from MAGE
JPEG image for MAGE VdW violation
Table of MAGE VdW violations for ordered residues across all models
#mage_clash
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
3.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
4.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
5.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
8.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
10.000 1 0 0 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 1
11.000 0 0 0 0 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 0 0
13.000 0 0 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 0 0
15.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
16.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17.000 1 0 0 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 1
18.000 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 2 0 0
20.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 0 0 0 0 0 0 0 0 0 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 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
31.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
32.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
33.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
41.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
42.000 0 0 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 0 0 0
44.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
45.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
46.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
47.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
48.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
49.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
50.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
51.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
52.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
53.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
54.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
55.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.044 0.000 0.022 0.044 0.000 0.067 0.089 0.044 0.067 0.022 0.044 0.000 0.000 0.000 0.000 0.022 0.067 0.044 0.000 0.044
#Overall_Average_Reported 0.031
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 39 GLY O :A 40 ASN 1HB : -0.510: 0
: 1060:A 37 GLU O :A 38 ASN 1HB : -0.498: 0
: 1060:A 17 TYR O :A 10 VAL HB : -0.412: 0
#sum2 ::2.83 clashscore : 2.83 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119179 potential dots:7449.0 A^2:3 bumps:3 bumps B<40:356.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:118985 potential dots:7437.0 A^2:0 bumps:0 bumps B<40:361.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 19 ARG 2HB :A 18 TYR O : -0.431: 0
: 1060:A 28 SER O :A 29 ASP C : -0.407: 0
#sum2 ::1.89 clashscore : 1.89 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119138 potential dots:7446.0 A^2:2 bumps:2 bumps B<40:367.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 17 TYR O :A 10 VAL HB : -0.435: 0
#sum2 ::0.94 clashscore : 0.94 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119181 potential dots:7449.0 A^2:1 bumps:1 bumps B<40:350.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 39 GLY H :A 37 GLU 1HG : -0.416: 0
#sum2 ::0.94 clashscore : 0.94 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119205 potential dots:7450.0 A^2:1 bumps:1 bumps B<40:365 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 4 PRO 1HD :A 3 PHE 1HB : -0.439: 0
: 1060:A 19 ARG 2HB :A 18 TYR O : -0.424: 0
#sum2 ::1.89 clashscore : 1.89 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119159 potential dots:7447.0 A^2:2 bumps:2 bumps B<40:347.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 17 TYR O :A 10 VAL HB : -0.415: 0
: 1060:A 33 ALA HA :A 46 THR HA : -0.407: 0
#sum2 ::1.89 clashscore : 1.89 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:118986 potential dots:7437.0 A^2:2 bumps:2 bumps B<40:362.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 10 VAL HB :A 17 TYR O : -0.424: 0
#sum2 ::0.94 clashscore : 0.94 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119097 potential dots:7444.0 A^2:1 bumps:1 bumps B<40:387.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 56 LYS CB :A 55 VAL O : -0.506: 0
: 1060:A 17 TYR O :A 10 VAL HB : -0.416: 0
#sum2 ::1.89 clashscore : 1.89 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119049 potential dots:7441.0 A^2:2 bumps:2 bumps B<40:382.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 18 TYR O :A 19 ARG 2HB : -0.412: 0
#sum2 ::0.94 clashscore : 0.94 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:118985 potential dots:7437.0 A^2:1 bumps:1 bumps B<40:360 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 17 TYR O :A 10 VAL HB : -0.413: 0
: 1060:A 63 HIS O :A 64 HIS 2HB : -0.401: 0
#sum2 ::1.89 clashscore : 1.89 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119176 potential dots:7448.0 A^2:2 bumps:2 bumps B<40:376.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119096 potential dots:7444.0 A^2:0 bumps:0 bumps B<40:372.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 2 ILE HB :A 1 MET O : -0.450: 0
#sum2 ::0.94 clashscore : 0.94 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119027 potential dots:7439.0 A^2:1 bumps:1 bumps B<40:371.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 2 ILE HB :A 1 MET O : -0.463: 0
#sum2 ::0.94 clashscore : 0.94 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119108 potential dots:7444.0 A^2:1 bumps:1 bumps B<40:386.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:118981 potential dots:7436.0 A^2:0 bumps:0 bumps B<40:368.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 2 ILE HB :A 49 LEU 2HD2 : -0.401: 0
#sum2 ::0.94 clashscore : 0.94 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119000 potential dots:7438.0 A^2:1 bumps:1 bumps B<40:355.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 21 GLU 1HG :A 9 ARG 1HG : -0.437: 0
: 1060:A 38 ASN 1HB :A 41 TRP 2HB : -0.433: 0
#sum2 ::1.89 clashscore : 1.89 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119129 potential dots:7446.0 A^2:2 bumps:2 bumps B<40:349.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 19 ARG 2HB :A 18 TYR O : -0.507: 0
: 1060:A 18 TYR O :A 19 ARG CB : -0.491: 0
#sum2 ::1.89 clashscore : 1.89 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119135 potential dots:7446.0 A^2:2 bumps:2 bumps B<40:365.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119050 potential dots:7441.0 A^2:0 bumps:0 bumps B<40:354.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1060:A 39 GLY O :A 40 ASN 1HB : -0.478: 0
: 1060:A 37 GLU O :A 38 ASN 1HB : -0.419: 0
: 1060:A 10 VAL HB :A 17 TYR O : -0.401: 0
#sum2 ::2.83 clashscore : 2.83 clashscore B<40
#summary::1060 atoms:1060 atoms B<40:119194 potential dots:7450.0 A^2:3 bumps:3 bumps B<40:384.3 score
Output from PDB validation software
Summary from PDB validation
May. 10, 21:12:44 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
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.7 degrees.
All covalent bond angles lie within a 6.0*RMSD range about the
standard dictionary values.
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A ASN 12 1HD2
1 A ASN 12 2HD2
1 A GLN 25 1HE2
1 A GLN 25 2HE2
1 A ASN 38 1HD2
1 A ASN 38 2HD2
1 A ASN 40 1HD2
1 A ASN 40 2HD2
2 A ASN 12 1HD2
2 A ASN 12 2HD2
2 A GLN 25 1HE2
2 A GLN 25 2HE2
2 A ASN 38 1HD2
2 A ASN 38 2HD2
2 A ASN 40 1HD2
2 A ASN 40 2HD2
3 A ASN 12 1HD2
3 A ASN 12 2HD2
3 A GLN 25 1HE2
3 A GLN 25 2HE2
3 A ASN 38 1HD2
3 A ASN 38 2HD2
3 A ASN 40 1HD2
3 A ASN 40 2HD2
4 A ASN 12 1HD2
4 A ASN 12 2HD2
4 A GLN 25 1HE2
4 A GLN 25 2HE2
4 A ASN 38 1HD2
4 A ASN 38 2HD2
4 A ASN 40 1HD2
4 A ASN 40 2HD2
5 A ASN 12 1HD2
5 A ASN 12 2HD2
5 A GLN 25 1HE2
5 A GLN 25 2HE2
5 A ASN 38 1HD2
5 A ASN 38 2HD2
5 A ASN 40 1HD2
5 A ASN 40 2HD2
6 A ASN 12 1HD2
6 A ASN 12 2HD2
6 A GLN 25 1HE2
6 A GLN 25 2HE2
6 A ASN 38 1HD2
6 A ASN 38 2HD2
6 A ASN 40 1HD2
6 A ASN 40 2HD2
7 A ASN 12 1HD2
7 A ASN 12 2HD2
7 A GLN 25 1HE2
7 A GLN 25 2HE2
7 A ASN 38 1HD2
7 A ASN 38 2HD2
7 A ASN 40 1HD2
7 A ASN 40 2HD2
8 A ASN 12 1HD2
8 A ASN 12 2HD2
8 A GLN 25 1HE2
8 A GLN 25 2HE2
8 A ASN 38 1HD2
8 A ASN 38 2HD2
8 A ASN 40 1HD2
8 A ASN 40 2HD2
9 A ASN 12 1HD2
9 A ASN 12 2HD2
9 A GLN 25 1HE2
9 A GLN 25 2HE2
9 A ASN 38 1HD2
9 A ASN 38 2HD2
9 A ASN 40 1HD2
9 A ASN 40 2HD2
10 A ASN 12 1HD2
10 A ASN 12 2HD2
10 A GLN 25 1HE2
10 A GLN 25 2HE2
10 A ASN 38 1HD2
10 A ASN 38 2HD2
10 A ASN 40 1HD2
10 A ASN 40 2HD2
11 A ASN 12 1HD2
11 A ASN 12 2HD2
11 A GLN 25 1HE2
11 A GLN 25 2HE2
11 A ASN 38 1HD2
11 A ASN 38 2HD2
11 A ASN 40 1HD2
11 A ASN 40 2HD2
12 A ASN 12 1HD2
12 A ASN 12 2HD2
12 A GLN 25 1HE2
12 A GLN 25 2HE2
12 A ASN 38 1HD2
12 A ASN 38 2HD2
12 A ASN 40 1HD2
12 A ASN 40 2HD2
13 A ASN 12 1HD2
13 A ASN 12 2HD2
13 A GLN 25 1HE2
13 A GLN 25 2HE2
13 A ASN 38 1HD2
13 A ASN 38 2HD2
13 A ASN 40 1HD2
13 A ASN 40 2HD2
14 A ASN 12 1HD2
14 A ASN 12 2HD2
14 A GLN 25 1HE2
14 A GLN 25 2HE2
14 A ASN 38 1HD2
14 A ASN 38 2HD2
14 A ASN 40 1HD2
14 A ASN 40 2HD2
15 A ASN 12 1HD2
15 A ASN 12 2HD2
15 A GLN 25 1HE2
15 A GLN 25 2HE2
15 A ASN 38 1HD2
15 A ASN 38 2HD2
15 A ASN 40 1HD2
15 A ASN 40 2HD2
16 A ASN 12 1HD2
16 A ASN 12 2HD2
16 A GLN 25 1HE2
16 A GLN 25 2HE2
16 A ASN 38 1HD2
16 A ASN 38 2HD2
16 A ASN 40 1HD2
16 A ASN 40 2HD2
17 A ASN 12 1HD2
17 A ASN 12 2HD2
17 A GLN 25 1HE2
17 A GLN 25 2HE2
17 A ASN 38 1HD2
17 A ASN 38 2HD2
17 A ASN 40 1HD2
17 A ASN 40 2HD2
18 A ASN 12 1HD2
18 A ASN 12 2HD2
18 A GLN 25 1HE2
18 A GLN 25 2HE2
18 A ASN 38 1HD2
18 A ASN 38 2HD2
18 A ASN 40 1HD2
18 A ASN 40 2HD2
19 A ASN 12 1HD2
19 A ASN 12 2HD2
19 A GLN 25 1HE2
19 A GLN 25 2HE2
19 A ASN 38 1HD2
19 A ASN 38 2HD2
19 A ASN 40 1HD2
19 A ASN 40 2HD2
20 A ASN 12 1HD2
20 A ASN 12 2HD2
20 A GLN 25 1HE2
20 A GLN 25 2HE2
20 A ASN 38 1HD2
20 A ASN 38 2HD2
20 A ASN 40 1HD2
20 A ASN 40 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 14) HD2
ASP( 1 A 15) HD2
GLU( 1 A 21) HE2
ASP( 1 A 29) HD2
GLU( 1 A 37) HE2
ASP( 1 A 42) HD2
GLU( 1 A 51) HE2
GLU( 1 A 53) HE2
GLU( 1 A 60) HE2
HIS( 1 A 61) HD1
HIS( 1 A 62) HE2
HIS( 1 A 63) HE2
HIS( 1 A 64) HD1
HIS( 1 A 65) HE2
HIS( 1 A 66) HE2
ASP( 2 A 14) HD2
ASP( 2 A 15) HD2
GLU( 2 A 21) HE2
ASP( 2 A 29) HD2
GLU( 2 A 37) HE2
ASP( 2 A 42) HD2
GLU( 2 A 51) HE2
GLU( 2 A 53) HE2
GLU( 2 A 60) HE2
HIS( 2 A 61) HE2
HIS( 2 A 62) HE2
HIS( 2 A 63) HE2
HIS( 2 A 64) HD1
HIS( 2 A 65) HD1
HIS( 2 A 66) HE2
ASP( 3 A 14) HD2
ASP( 3 A 15) HD2
GLU( 3 A 21) HE2
ASP( 3 A 29) HD2
GLU( 3 A 37) HE2
ASP( 3 A 42) HD2
GLU( 3 A 51) HE2
GLU( 3 A 53) HE2
GLU( 3 A 60) HE2
HIS( 3 A 61) HE2
HIS( 3 A 62) HD1
HIS( 3 A 63) HE2
HIS( 3 A 64) HE2
HIS( 3 A 65) HE2
HIS( 3 A 66) HD1
ASP( 4 A 14) HD2
ASP( 4 A 15) HD2
GLU( 4 A 21) HE2
ASP( 4 A 29) HD2
GLU( 4 A 37) HE2
ASP( 4 A 42) HD2
GLU( 4 A 51) HE2
GLU( 4 A 53) HE2
GLU( 4 A 60) HE2
HIS( 4 A 61) HE2
HIS( 4 A 62) HD1
HIS( 4 A 63) HD1
HIS( 4 A 64) HE2
HIS( 4 A 65) HD1
HIS( 4 A 66) HE2
ASP( 5 A 14) HD2
ASP( 5 A 15) HD2
GLU( 5 A 21) HE2
ASP( 5 A 29) HD2
GLU( 5 A 37) HE2
ASP( 5 A 42) HD2
GLU( 5 A 51) HE2
GLU( 5 A 53) HE2
GLU( 5 A 60) HE2
HIS( 5 A 61) HE2
HIS( 5 A 62) HE2
HIS( 5 A 63) HD1
HIS( 5 A 64) HE2
HIS( 5 A 65) HD1
HIS( 5 A 66) HD1
ASP( 6 A 14) HD2
ASP( 6 A 15) HD2
GLU( 6 A 21) HE2
ASP( 6 A 29) HD2
GLU( 6 A 37) HE2
ASP( 6 A 42) HD2
GLU( 6 A 51) HE2
GLU( 6 A 53) HE2
GLU( 6 A 60) HE2
HIS( 6 A 61) HD1
HIS( 6 A 62) HE2
HIS( 6 A 63) HE2
HIS( 6 A 64) HE2
HIS( 6 A 65) HE2
HIS( 6 A 66) HE2
ASP( 7 A 14) HD2
ASP( 7 A 15) HD2
GLU( 7 A 21) HE2
ASP( 7 A 29) HD2
GLU( 7 A 37) HE2
ASP( 7 A 42) HD2
GLU( 7 A 51) HE2
GLU( 7 A 53) HE2
GLU( 7 A 60) HE2
HIS( 7 A 61) HD1
HIS( 7 A 62) HD1
HIS( 7 A 63) HE2
HIS( 7 A 64) HD1
HIS( 7 A 65) HD1
HIS( 7 A 66) HE2
ASP( 8 A 14) HD2
ASP( 8 A 15) HD2
GLU( 8 A 21) HE2
ASP( 8 A 29) HD2
GLU( 8 A 37) HE2
ASP( 8 A 42) HD2
GLU( 8 A 51) HE2
GLU( 8 A 53) HE2
GLU( 8 A 60) HE2
HIS( 8 A 61) HD1
HIS( 8 A 62) HE2
HIS( 8 A 63) HE2
HIS( 8 A 64) HE2
HIS( 8 A 65) HE2
HIS( 8 A 66) HD1
ASP( 9 A 14) HD2
ASP( 9 A 15) HD2
GLU( 9 A 21) HE2
ASP( 9 A 29) HD2
GLU( 9 A 37) HE2
ASP( 9 A 42) HD2
GLU( 9 A 51) HE2
GLU( 9 A 53) HE2
GLU( 9 A 60) HE2
HIS( 9 A 61) HD1
HIS( 9 A 62) HE2
HIS( 9 A 63) HE2
HIS( 9 A 64) HE2
HIS( 9 A 65) HD1
HIS( 9 A 66) HE2
ASP( 10 A 14) HD2
ASP( 10 A 15) HD2
GLU( 10 A 21) HE2
ASP( 10 A 29) HD2
GLU( 10 A 37) HE2
ASP( 10 A 42) HD2
GLU( 10 A 51) HE2
GLU( 10 A 53) HE2
GLU( 10 A 60) HE2
HIS( 10 A 61) HE2
HIS( 10 A 62) HD1
HIS( 10 A 63) HE2
HIS( 10 A 64) HD1
HIS( 10 A 65) HE2
HIS( 10 A 66) HD1
ASP( 11 A 14) HD2
ASP( 11 A 15) HD2
GLU( 11 A 21) HE2
ASP( 11 A 29) HD2
GLU( 11 A 37) HE2
ASP( 11 A 42) HD2
GLU( 11 A 51) HE2
GLU( 11 A 53) HE2
GLU( 11 A 60) HE2
HIS( 11 A 61) HE2
HIS( 11 A 62) HE2
HIS( 11 A 63) HD1
HIS( 11 A 64) HE2
HIS( 11 A 65) HE2
HIS( 11 A 66) HE2
ASP( 12 A 14) HD2
ASP( 12 A 15) HD2
GLU( 12 A 21) HE2
ASP( 12 A 29) HD2
GLU( 12 A 37) HE2
ASP( 12 A 42) HD2
GLU( 12 A 51) HE2
GLU( 12 A 53) HE2
GLU( 12 A 60) HE2
HIS( 12 A 61) HD1
HIS( 12 A 62) HD1
HIS( 12 A 63) HE2
HIS( 12 A 64) HD1
HIS( 12 A 65) HE2
HIS( 12 A 66) HD1
ASP( 13 A 14) HD2
ASP( 13 A 15) HD2
GLU( 13 A 21) HE2
ASP( 13 A 29) HD2
GLU( 13 A 37) HE2
ASP( 13 A 42) HD2
GLU( 13 A 51) HE2
GLU( 13 A 53) HE2
GLU( 13 A 60) HE2
HIS( 13 A 61) HE2
HIS( 13 A 62) HD1
HIS( 13 A 63) HD1
HIS( 13 A 64) HE2
HIS( 13 A 65) HE2
HIS( 13 A 66) HE2
ASP( 14 A 14) HD2
ASP( 14 A 15) HD2
GLU( 14 A 21) HE2
ASP( 14 A 29) HD2
GLU( 14 A 37) HE2
ASP( 14 A 42) HD2
GLU( 14 A 51) HE2
GLU( 14 A 53) HE2
GLU( 14 A 60) HE2
HIS( 14 A 61) HD1
HIS( 14 A 62) HE2
HIS( 14 A 63) HD1
HIS( 14 A 64) HD1
HIS( 14 A 65) HE2
HIS( 14 A 66) HD1
ASP( 15 A 14) HD2
ASP( 15 A 15) HD2
GLU( 15 A 21) HE2
ASP( 15 A 29) HD2
GLU( 15 A 37) HE2
ASP( 15 A 42) HD2
GLU( 15 A 51) HE2
GLU( 15 A 53) HE2
GLU( 15 A 60) HE2
HIS( 15 A 61) HE2
HIS( 15 A 62) HD1
HIS( 15 A 63) HE2
HIS( 15 A 64) HE2
HIS( 15 A 65) HD1
HIS( 15 A 66) HD1
ASP( 16 A 14) HD2
ASP( 16 A 15) HD2
GLU( 16 A 21) HE2
ASP( 16 A 29) HD2
GLU( 16 A 37) HE2
ASP( 16 A 42) HD2
GLU( 16 A 51) HE2
GLU( 16 A 53) HE2
GLU( 16 A 60) HE2
HIS( 16 A 61) HE2
HIS( 16 A 62) HE2
HIS( 16 A 63) HE2
HIS( 16 A 64) HE2
HIS( 16 A 65) HE2
HIS( 16 A 66) HD1
ASP( 17 A 14) HD2
ASP( 17 A 15) HD2
GLU( 17 A 21) HE2
ASP( 17 A 29) HD2
GLU( 17 A 37) HE2
ASP( 17 A 42) HD2
GLU( 17 A 51) HE2
GLU( 17 A 53) HE2
GLU( 17 A 60) HE2
HIS( 17 A 61) HE2
HIS( 17 A 62) HE2
HIS( 17 A 63) HD1
HIS( 17 A 64) HD1
HIS( 17 A 65) HE2
HIS( 17 A 66) HE2
ASP( 18 A 14) HD2
ASP( 18 A 15) HD2
GLU( 18 A 21) HE2
ASP( 18 A 29) HD2
GLU( 18 A 37) HE2
ASP( 18 A 42) HD2
GLU( 18 A 51) HE2
GLU( 18 A 53) HE2
GLU( 18 A 60) HE2
HIS( 18 A 61) HE2
HIS( 18 A 62) HE2
HIS( 18 A 63) HE2
HIS( 18 A 64) HD1
HIS( 18 A 65) HE2
HIS( 18 A 66) HD1
ASP( 19 A 14) HD2
ASP( 19 A 15) HD2
GLU( 19 A 21) HE2
ASP( 19 A 29) HD2
GLU( 19 A 37) HE2
ASP( 19 A 42) HD2
GLU( 19 A 51) HE2
GLU( 19 A 53) HE2
GLU( 19 A 60) HE2
HIS( 19 A 61) HD1
HIS( 19 A 62) HE2
HIS( 19 A 63) HE2
HIS( 19 A 64) HD1
HIS( 19 A 65) HD1
HIS( 19 A 66) HD1
ASP( 20 A 14) HD2
ASP( 20 A 15) HD2
GLU( 20 A 21) HE2
ASP( 20 A 29) HD2
GLU( 20 A 37) HE2
ASP( 20 A 42) HD2
GLU( 20 A 51) HE2
GLU( 20 A 53) HE2
GLU( 20 A 60) HE2
HIS( 20 A 61) HE2
HIS( 20 A 62) HE2
HIS( 20 A 63) HE2
HIS( 20 A 64) HD1
HIS( 20 A 65) HE2
HIS( 20 A 66) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 66) O2
HIS( 2 A 66) O2
HIS( 3 A 66) O2
HIS( 4 A 66) O2
HIS( 5 A 66) O2
HIS( 6 A 66) O2
HIS( 7 A 66) O2
HIS( 8 A 66) O2
HIS( 9 A 66) O2
HIS( 10 A 66) O2
HIS( 11 A 66) O2
HIS( 12 A 66) O2
HIS( 13 A 66) O2
HIS( 14 A 66) O2
HIS( 15 A 66) O2
HIS( 16 A 66) O2
HIS( 17 A 66) O2
HIS( 18 A 66) O2
HIS( 19 A 66) O2
HIS( 20 A 66) O2
SGR42_R3Cons_em_bcr3.pdb: Missing KEYWDS records
SGR42_R3Cons_em_bcr3.pdb: Missing TITLE record