Detailed results of MRR110B_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 1700
# INTRA-RESIDUE RESTRAINTS (I=J) : 477
# SEQUENTIAL RESTRAINTS (I-J)=1 : 441
# BACKBONE-BACKBONE : 119
# BACKBONE-SIDE CHAIN : 33
# SIDE CHAIN-SIDE CHAIN : 289
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 170
# BACKBONE-BACKBONE : 30
# BACKBONE-SIDE CHAIN : 32
# SIDE CHAIN-SIDE CHAIN : 108
# LONG RANGE RESTRAINTS (I-J)>=5 : 612
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 1700
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 3 2.5 0.0 2.5 0.0 0.0
ASN 2 0 3.0 2.0 0.0 1.0 0.0
TYR 3 4 21.0 4.5 3.5 13.0 0.0
LYS 4 8 13.0 3.0 6.0 4.0 0.0
ILE 5 12 18.0 3.0 2.0 13.0 0.0
SER 6 1 9.5 3.0 2.5 4.0 0.0
GLU 7 3 8.0 3.5 4.5 0.0 0.0
LEU 8 11 19.0 6.0 5.5 7.5 0.0
MET 9 6 16.0 7.0 7.0 2.0 0.0
PRO 10 0 16.0 6.0 0.5 9.5 0.0
ASN 11 3 8.5 3.5 0.0 5.0 0.0
LEU 12 13 19.5 5.5 10.5 3.5 0.0
SER 13 2 8.5 6.5 0.0 2.0 0.0
GLY 14 0 9.5 4.5 0.5 4.5 0.0
THR 15 3 17.0 5.0 1.5 10.5 0.0
ILE 16 10 15.5 5.5 0.5 9.5 0.0
ASN 17 4 19.5 5.5 1.5 12.5 0.0
ALA 18 0 12.5 4.0 1.0 7.5 0.0
GLU 19 2 6.5 2.0 0.0 4.5 0.0
VAL 20 5 17.5 2.5 1.5 13.5 0.0
VAL 21 5 20.0 4.5 0.5 15.0 0.0
ALA 22 0 11.5 4.5 1.5 5.5 0.0
ALA 23 1 10.0 3.0 1.0 6.0 0.0
TYR 24 6 13.5 7.0 1.0 5.5 0.0
PRO 25 0 7.5 7.5 0.0 0.0 0.0
LYS 26 13 6.0 4.5 0.0 1.5 0.0
LYS 27 5 12.5 6.5 0.0 6.0 0.0
GLU 28 6 7.5 6.5 0.0 1.0 0.0
PHE 29 3 15.5 5.5 2.0 8.0 0.0
SER 30 3 5.0 5.0 0.0 0.0 0.0
ARG 31 9 9.5 3.0 5.0 1.5 0.0
LYS 32 8 4.5 3.5 1.0 0.0 0.0
ASP 33 3 5.5 4.0 1.5 0.0 0.0
GLY 34 0 4.0 2.0 2.0 0.0 0.0
THR 35 2 4.5 3.0 1.5 0.0 0.0
LYS 36 7 3.5 3.5 0.0 0.0 0.0
GLY 37 0 5.0 2.0 0.0 3.0 0.0
GLN 38 7 13.5 3.5 0.0 10.0 0.0
LEU 39 11 26.0 5.5 1.5 19.0 0.0
LYS 40 8 16.5 6.5 1.5 8.5 0.0
SER 41 1 11.5 5.5 1.5 4.5 0.0
LEU 42 11 13.5 4.0 1.5 8.0 0.0
PHE 43 6 23.0 5.5 1.0 16.5 0.0
LEU 44 10 18.0 6.0 0.0 12.0 0.0
LYS 45 11 22.5 5.5 1.5 15.5 0.0
ASP 46 0 10.0 4.5 2.0 3.5 0.0
ASP 47 1 4.5 3.5 1.0 0.0 0.0
THR 48 2 12.0 3.5 0.5 8.0 0.0
GLY 49 0 6.5 2.5 2.0 2.0 0.0
SER 50 0 13.5 3.5 1.0 9.0 0.0
ILE 51 8 16.5 5.0 0.5 11.0 0.0
ARG 52 6 11.0 6.5 0.0 4.5 0.0
GLY 53 0 13.5 5.5 0.5 7.5 0.0
THR 54 3 13.5 3.0 2.0 8.5 0.0
LEU 55 10 21.0 4.5 2.5 14.0 0.0
TRP 56 9 19.5 5.5 4.5 9.5 0.0
ASN 57 3 10.0 4.5 2.5 3.0 0.0
GLU 58 3 6.5 4.5 1.0 1.0 0.0
LEU 59 12 20.0 5.0 10.5 4.5 0.0
ALA 60 1 19.5 4.0 3.0 12.5 0.0
ASP 61 3 5.5 4.0 1.5 0.0 0.0
PHE 62 5 24.5 4.5 8.0 12.0 0.0
GLU 63 5 6.5 6.5 0.0 0.0 0.0
VAL 64 4 21.0 7.5 5.5 8.0 0.0
LYS 65 12 9.5 5.0 2.5 2.0 0.0
LYS 66 9 13.0 5.0 0.5 7.5 0.0
GLY 67 0 4.5 3.5 0.0 1.0 0.0
ASP 68 3 15.0 3.0 5.0 7.0 0.0
ILE 69 9 17.0 5.5 0.0 11.5 0.0
ALA 70 0 12.5 4.0 0.5 8.0 0.0
GLU 71 7 19.5 3.0 0.0 16.5 0.0
VAL 72 5 17.5 4.0 1.0 12.5 0.0
SER 73 0 11.5 3.5 0.0 8.0 0.0
GLY 74 0 9.5 3.0 0.5 6.0 0.0
TYR 75 4 21.5 6.0 4.5 11.0 0.0
VAL 76 5 20.5 6.0 0.5 14.0 0.0
LYS 77 10 15.5 5.5 4.5 5.5 0.0
GLN 78 7 15.5 8.0 0.5 7.0 0.0
GLY 79 0 7.0 4.5 2.0 0.5 0.0
TYR 80 3 3.5 3.0 0.5 0.0 0.0
SER 81 0 3.5 3.5 0.0 0.0 0.0
GLY 82 0 3.5 2.5 1.0 0.0 0.0
LEU 83 11 14.5 3.5 1.5 9.5 0.0
GLU 84 4 9.0 5.0 0.0 4.0 0.0
ILE 85 7 22.0 5.5 1.5 15.0 0.0
SER 86 2 12.0 5.0 0.0 7.0 0.0
VAL 87 5 16.5 4.5 4.0 8.0 0.0
ASP 88 0 6.0 3.0 0.0 3.0 0.0
ASN 89 7 9.0 4.0 1.0 4.0 0.0
ILE 90 9 24.0 6.0 2.0 16.0 0.0
GLY 91 0 9.0 5.0 0.0 4.0 0.0
ILE 92 9 25.0 4.0 6.0 15.0 0.0
ILE 93 11 18.0 4.5 0.0 13.5 0.0
GLU 94 2 9.5 5.0 2.0 2.5 0.0
LYS 95 15 8.5 5.0 3.5 0.0 0.0
SER 96 0 5.5 5.5 0.0 0.0 0.0
LEU 97 12 6.0 6.0 0.0 0.0 0.0
GLU 98 8 3.0 3.0 0.0 0.0 0.0
# TOTAL 477 1223.0 441.0 170.0 612.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 1700.0
List of conformationally-resticting NOE constraints
assign ((resid 59 and name HA )) ( (resid 62 and name HN )) 4.08 2.28 0.41
assign ((resid 20 and name HA )) ( (resid 21 and name HN )) 3.18 1.38 0.32
assign ((resid 91 and name HA2 )) ( (resid 92 and name HN )) 3.49 1.69 0.35
assign ((resid 96 and name HA )) ( (resid 97 and name HN )) 3.06 1.26 0.31
assign ((resid 5 and name HN )) ( (resid 5 and name HB )) 3.51 1.71 0.35
assign ((resid 15 and name HN )) ( (resid 15 and name HB )) 3.54 1.74 0.35
assign ((resid 16 and name HN )) ( (resid 72 and name HB )) 4.70 2.90 0.47
assign ((resid 20 and name HN )) ( (resid 20 and name HB )) 3.67 1.87 0.37
assign ((resid 21 and name HN )) ( (resid 21 and name HB )) 3.66 1.86 0.37
assign ((resid 23 and name HN )) ( (resid 23 and name HB* )) 3.31 1.51 0.33
assign ((resid 51 and name HN )) ( (resid 51 and name HB )) 3.87 2.07 0.39
assign ((resid 54 and name HN )) ( (resid 54 and name HB )) 3.76 1.96 0.38
assign ((resid 60 and name HN )) ( (resid 60 and name HB* )) 3.09 1.29 0.31
assign ((resid 69 and name HN )) ( (resid 69 and name HB )) 3.42 1.62 0.34
assign ((resid 72 and name HN )) ( (resid 72 and name HB )) 3.47 1.67 0.35
assign ((resid 76 and name HN )) ( (resid 76 and name HB )) 3.58 1.78 0.36
assign ((resid 85 and name HN )) ( (resid 85 and name HB )) 3.78 1.98 0.38
assign ((resid 87 and name HN )) ( (resid 87 and name HB )) 3.50 1.70 0.35
assign ((resid 92 and name HN )) ( (resid 92 and name HB )) 3.32 1.52 0.33
assign ((resid 93 and name HN )) ( (resid 93 and name HB )) 3.60 1.80 0.36
assign ((resid 7 and name HN )) ( (resid 7 and name HB2 )) 3.81 2.01 0.38
assign ((resid 13 and name HN )) ( (resid 13 and name HB2 )) 3.70 1.90 0.37
assign ((resid 24 and name HN )) ( (resid 24 and name HB2 )) 3.86 2.06 0.39
assign ((resid 26 and name HN )) ( (resid 26 and name HB* )) 3.12 1.32 0.31
assign ((resid 27 and name HN )) ( (resid 27 and name HB2 )) 3.79 1.99 0.38
assign ((resid 30 and name HN )) ( (resid 30 and name HB2 )) 3.80 2.00 0.38
assign ((resid 33 and name HN )) ( (resid 33 and name HB2 )) 3.75 1.95 0.38
assign ((resid 39 and name HN )) ( (resid 39 and name HB1 )) 3.77 1.97 0.38
assign ((resid 42 and name HN )) ( (resid 42 and name HB2 )) 3.56 1.76 0.36
assign ((resid 43 and name HN )) ( (resid 43 and name HB1 )) 3.51 1.71 0.35
assign ((resid 44 and name HN )) ( (resid 44 and name HB2 )) 3.76 1.96 0.38
assign ((resid 47 and name HN )) ( (resid 47 and name HB* )) 3.54 1.74 0.35
assign ((resid 52 and name HN )) ( (resid 52 and name HB2 )) 3.73 1.93 0.37
assign ((resid 55 and name HN )) ( (resid 55 and name HB1 )) 3.82 2.02 0.38
assign ((resid 56 and name HN )) ( (resid 56 and name HB2 )) 3.88 2.08 0.39
assign ((resid 56 and name HB2 )) ( (resid 57 and name HN )) 4.37 2.57 0.44
assign ((resid 58 and name HN )) ( (resid 58 and name HB* )) 3.57 1.77 0.36
assign ((resid 59 and name HN )) ( (resid 59 and name HB2 )) 3.12 1.32 0.31
assign ((resid 61 and name HN )) ( (resid 61 and name HB2 )) 3.54 1.74 0.35
assign ((resid 62 and name HN )) ( (resid 62 and name HB2 )) 3.28 1.48 0.33
assign ((resid 63 and name HN )) ( (resid 63 and name HB2 )) 3.23 1.43 0.32
assign ((resid 66 and name HN )) ( (resid 66 and name HB2 )) 2.93 1.13 0.29
assign ((resid 68 and name HN )) ( (resid 68 and name HB2 )) 3.85 2.05 0.38
assign ((resid 71 and name HN )) ( (resid 71 and name HB1 )) 3.52 1.72 0.35
assign ((resid 75 and name HN )) ( (resid 75 and name HB2 )) 3.73 1.93 0.37
assign ((resid 78 and name HN )) ( (resid 78 and name HB2 )) 3.35 1.55 0.34
assign ((resid 80 and name HN )) ( (resid 80 and name HB2 )) 3.85 2.05 0.38
assign ((resid 83 and name HN )) ( (resid 83 and name HB2 )) 3.23 1.43 0.32
assign ((resid 86 and name HN )) ( (resid 86 and name HB2 )) 3.77 1.97 0.38
assign ((resid 88 and name HB* )) ( (resid 89 and name HN )) 3.51 1.71 0.35
assign ((resid 89 and name HN )) ( (resid 89 and name HB2 )) 3.90 2.10 0.39
assign ((resid 69 and name HB )) ( (resid 94 and name HN )) 4.20 2.40 0.42
assign ((resid 97 and name HN )) ( (resid 97 and name HG )) 3.10 1.30 0.31
assign ((resid 98 and name HN )) ( (resid 98 and name HB2 )) 3.68 1.88 0.37
assign ((resid 12 and name HN )) ( (resid 12 and name HB1 )) 3.48 1.68 0.35
assign ((resid 13 and name HN )) ( (resid 13 and name HB1 )) 3.70 1.90 0.37
assign ((resid 19 and name HN )) ( (resid 19 and name HB* )) 3.27 1.47 0.33
assign ((resid 24 and name HN )) ( (resid 24 and name HB1 )) 3.86 2.06 0.39
assign ((resid 26 and name HB* )) ( (resid 27 and name HN )) 3.25 1.45 0.33
assign ((resid 28 and name HN )) ( (resid 28 and name HB* )) 3.29 1.49 0.33
assign ((resid 30 and name HN )) ( (resid 30 and name HB1 )) 3.80 2.00 0.38
assign ((resid 31 and name HN )) ( (resid 31 and name HB* )) 3.45 1.65 0.34
assign ((resid 33 and name HN )) ( (resid 33 and name HB1 )) 3.75 1.95 0.38
assign ((resid 36 and name HN )) ( (resid 36 and name HB* )) 3.08 1.28 0.31
assign ((resid 42 and name HN )) ( (resid 42 and name HB1 )) 3.89 2.09 0.39
assign ((resid 43 and name HN )) ( (resid 43 and name HB2 )) 3.57 1.77 0.36
assign ((resid 52 and name HN )) ( (resid 52 and name HB1 )) 3.73 1.93 0.37
assign ((resid 56 and name HN )) ( (resid 56 and name HB1 )) 3.88 2.08 0.39
assign ((resid 59 and name HN )) ( (resid 59 and name HB1 )) 3.68 1.88 0.37
assign ((resid 61 and name HN )) ( (resid 61 and name HB1 )) 3.54 1.74 0.35
assign ((resid 62 and name HN )) ( (resid 62 and name HB1 )) 3.28 1.48 0.33
assign ((resid 63 and name HN )) ( (resid 63 and name HB1 )) 3.23 1.43 0.32
assign ((resid 68 and name HN )) ( (resid 68 and name HB1 )) 3.85 2.05 0.38
assign ((resid 75 and name HN )) ( (resid 75 and name HB1 )) 3.67 1.87 0.37
assign ((resid 78 and name HN )) ( (resid 78 and name HB1 )) 3.35 1.55 0.34
assign ((resid 80 and name HN )) ( (resid 80 and name HB1 )) 3.85 2.05 0.38
assign ((resid 83 and name HN )) ( (resid 83 and name HB1 )) 3.82 2.02 0.38
assign ((resid 86 and name HN )) ( (resid 86 and name HB1 )) 3.77 1.97 0.38
assign ((resid 89 and name HN )) ( (resid 89 and name HB1 )) 3.90 2.10 0.39
assign ((resid 98 and name HN )) ( (resid 98 and name HB1 )) 3.68 1.88 0.37
assign ((resid 5 and name HN )) ( (resid 6 and name HN )) 4.20 2.40 0.42
assign ((resid 11 and name HN )) ( (resid 12 and name HN )) 3.47 1.67 0.35
assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 4.72 2.92 0.47
assign ((resid 17 and name HN )) ( (resid 18 and name HN )) 4.16 2.36 0.42
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 3.14 1.34 0.31
assign ((resid 22 and name HN )) ( (resid 23 and name HN )) 4.51 2.71 0.45
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 4.47 2.67 0.45
assign ((resid 27 and name HN )) ( (resid 28 and name HN )) 4.68 2.88 0.47
assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 4.53 2.73 0.45
assign ((resid 32 and name HN )) ( (resid 33 and name HN )) 4.61 2.81 0.46
assign ((resid 43 and name HN )) ( (resid 44 and name HN )) 4.78 2.98 0.48
assign ((resid 44 and name HN )) ( (resid 53 and name HN )) 5.01 3.21 0.50
assign ((resid 44 and name HN )) ( (resid 45 and name HN )) 4.81 3.01 0.48
assign ((resid 45 and name HN )) ( (resid 46 and name HN )) 4.56 2.76 0.46
assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 3.82 2.02 0.38
assign ((resid 48 and name HN )) ( (resid 49 and name HN )) 3.13 1.33 0.31
assign ((resid 53 and name HN )) ( (resid 54 and name HN )) 4.52 2.72 0.45
assign ((resid 58 and name HN )) ( (resid 59 and name HN )) 3.88 2.08 0.39
assign ((resid 59 and name HN )) ( (resid 60 and name HN )) 3.37 1.57 0.34
assign ((resid 61 and name HN )) ( (resid 62 and name HN )) 3.26 1.46 0.33
assign ((resid 67 and name HN )) ( (resid 68 and name HN )) 3.58 1.78 0.36
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 5.50 3.70 0.55
assign ((resid 77 and name HN )) ( (resid 78 and name HN )) 4.57 2.77 0.46
assign ((resid 81 and name HN )) ( (resid 82 and name HN )) 4.15 2.35 0.42
assign ((resid 82 and name HN )) ( (resid 83 and name HN )) 4.62 2.82 0.46
assign ((resid 88 and name HN )) ( (resid 89 and name HN )) 3.22 1.42 0.32
assign ((resid 91 and name HN )) ( (resid 92 and name HN )) 4.42 2.62 0.44
assign ((resid 93 and name HN )) ( (resid 94 and name HN )) 3.75 1.95 0.38
assign ((resid 94 and name HN )) ( (resid 95 and name HN )) 4.34 2.54 0.43
assign ((resid 95 and name HN )) ( (resid 96 and name HN )) 4.74 2.94 0.47
assign ((resid 96 and name HN )) ( (resid 97 and name HN )) 4.77 2.97 0.48
assign ((resid 2 and name HA )) ( (resid 3 and name HN )) 3.26 1.46 0.33
assign ((resid 3 and name HA )) ( (resid 4 and name HN )) 3.36 1.56 0.34
assign ((resid 8 and name HA )) ( (resid 9 and name HN )) 3.13 1.33 0.31
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 3.17 1.37 0.32
assign ((resid 12 and name HA )) ( (resid 13 and name HN )) 2.91 1.11 0.29
assign ((resid 13 and name HA )) ( (resid 14 and name HN )) 3.09 1.29 0.31
assign ((resid 15 and name HA )) ( (resid 16 and name HN )) 3.38 1.58 0.34
assign ((resid 16 and name HA )) ( (resid 17 and name HN )) 3.16 1.36 0.32
assign ((resid 17 and name HA )) ( (resid 18 and name HN )) 3.08 1.28 0.31
assign ((resid 18 and name HA )) ( (resid 19 and name HN )) 3.29 1.49 0.33
assign ((resid 19 and name HA )) ( (resid 20 and name HN )) 3.31 1.51 0.33
assign ((resid 22 and name HA )) ( (resid 23 and name HN )) 2.90 1.10 0.29
assign ((resid 23 and name HA )) ( (resid 24 and name HN )) 3.00 1.20 0.30
assign ((resid 25 and name HA )) ( (resid 26 and name HN )) 2.95 1.15 0.30
assign ((resid 26 and name HA )) ( (resid 27 and name HN )) 3.03 1.23 0.30
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 2.79 0.99 0.28
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 2.91 1.11 0.29
assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 3.08 1.28 0.31
assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 2.95 1.15 0.30
assign ((resid 35 and name HA )) ( (resid 36 and name HN )) 2.91 1.11 0.29
assign ((resid 36 and name HA )) ( (resid 37 and name HN )) 3.04 1.24 0.30
assign ((resid 38 and name HA )) ( (resid 39 and name HN )) 3.18 1.38 0.32
assign ((resid 39 and name HA )) ( (resid 40 and name HN )) 3.34 1.54 0.33
assign ((resid 40 and name HA )) ( (resid 41 and name HN )) 3.33 1.53 0.33
assign ((resid 41 and name HA )) ( (resid 42 and name HN )) 3.02 1.22 0.30
assign ((resid 42 and name HA )) ( (resid 43 and name HN )) 3.14 1.34 0.31
assign ((resid 43 and name HA )) ( (resid 44 and name HN )) 3.15 1.35 0.32
assign ((resid 44 and name HA )) ( (resid 45 and name HN )) 3.21 1.41 0.32
assign ((resid 45 and name HA )) ( (resid 46 and name HN )) 3.22 1.42 0.32
assign ((resid 50 and name HA )) ( (resid 51 and name HN )) 3.26 1.46 0.33
assign ((resid 51 and name HA )) ( (resid 52 and name HN )) 3.25 1.45 0.33
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 3.24 1.44 0.32
assign ((resid 54 and name HA )) ( (resid 55 and name HN )) 3.23 1.43 0.32
assign ((resid 55 and name HA )) ( (resid 56 and name HN )) 3.20 1.40 0.32
assign ((resid 56 and name HA )) ( (resid 57 and name HN )) 3.26 1.46 0.33
assign ((resid 62 and name HA )) ( (resid 63 and name HN )) 2.89 1.09 0.29
assign ((resid 63 and name HA )) ( (resid 64 and name HN )) 2.83 1.03 0.28
assign ((resid 64 and name HA )) ( (resid 65 and name HN )) 3.01 1.21 0.30
assign ((resid 65 and name HA )) ( (resid 66 and name HN )) 3.04 1.24 0.30
assign ((resid 66 and name HA )) ( (resid 67 and name HN )) 3.01 1.21 0.30
assign ((resid 68 and name HA )) ( (resid 69 and name HN )) 3.08 1.28 0.31
assign ((resid 69 and name HA )) ( (resid 70 and name HN )) 3.26 1.46 0.33
assign ((resid 70 and name HA )) ( (resid 71 and name HN )) 3.19 1.39 0.32
assign ((resid 71 and name HA )) ( (resid 72 and name HN )) 3.18 1.38 0.32
assign ((resid 72 and name HA )) ( (resid 73 and name HN )) 3.14 1.34 0.31
assign ((resid 73 and name HA )) ( (resid 74 and name HN )) 3.22 1.42 0.32
assign ((resid 75 and name HA )) ( (resid 76 and name HN )) 3.30 1.50 0.33
assign ((resid 76 and name HA )) ( (resid 77 and name HN )) 3.13 1.33 0.31
assign ((resid 77 and name HA )) ( (resid 78 and name HN )) 3.10 1.30 0.31
assign ((resid 78 and name HA )) ( (resid 79 and name HN )) 3.01 1.21 0.30
assign ((resid 83 and name HA )) ( (resid 84 and name HN )) 3.18 1.38 0.32
assign ((resid 84 and name HA )) ( (resid 85 and name HN )) 3.10 1.30 0.31
assign ((resid 85 and name HA )) ( (resid 86 and name HN )) 3.22 1.42 0.32
assign ((resid 86 and name HA )) ( (resid 87 and name HN )) 3.38 1.58 0.34
assign ((resid 87 and name HA )) ( (resid 88 and name HN )) 3.35 1.55 0.34
assign ((resid 89 and name HA )) ( (resid 90 and name HN )) 2.94 1.14 0.29
assign ((resid 90 and name HA )) ( (resid 91 and name HN )) 3.19 1.39 0.32
assign ((resid 92 and name HA )) ( (resid 93 and name HN )) 3.26 1.46 0.33
assign ((resid 94 and name HA )) ( (resid 95 and name HN )) 2.95 1.15 0.30
assign ((resid 95 and name HA )) ( (resid 96 and name HN )) 3.21 1.41 0.32
assign ((resid 97 and name HA )) ( (resid 98 and name HN )) 3.50 1.70 0.35
assign ((resid 8 and name HN )) ( (resid 8 and name HG )) 3.36 1.56 0.34
assign ((resid 12 and name HN )) ( (resid 12 and name HB2 )) 3.48 1.68 0.35
assign ((resid 39 and name HN )) ( (resid 39 and name HG )) 4.42 2.62 0.44
assign ((resid 42 and name HN )) ( (resid 42 and name HG )) 3.62 1.82 0.36
assign ((resid 44 and name HN )) ( (resid 44 and name HG )) 3.84 2.04 0.38
assign ((resid 55 and name HN )) ( (resid 55 and name HG )) 3.99 2.19 0.40
assign ((resid 59 and name HN )) ( (resid 59 and name HG )) 3.32 1.52 0.33
assign ((resid 83 and name HN )) ( (resid 83 and name HG )) 3.07 1.27 0.31
assign ((resid 4 and name HN )) ( (resid 4 and name HG* )) 4.20 2.40 0.42
assign ((resid 5 and name HN )) ( (resid 5 and name HG2* )) 3.85 2.05 0.38
assign ((resid 9 and name HN )) ( (resid 9 and name HG2 )) 4.20 2.40 0.42
assign ((resid 15 and name HN )) ( (resid 15 and name HG2* )) 4.25 2.45 0.43
assign ((resid 16 and name HN )) ( (resid 16 and name HG2* )) 3.83 2.03 0.38
assign ((resid 19 and name HN )) ( (resid 19 and name HG* )) 4.22 2.42 0.42
assign ((resid 20 and name HN )) ( (resid 20 and name HG2* )) 3.32 1.52 0.33
assign ((resid 26 and name HN )) ( (resid 26 and name HG* )) 3.70 1.90 0.37
assign ((resid 28 and name HN )) ( (resid 28 and name HG2 )) 3.85 2.05 0.38
assign ((resid 31 and name HN )) ( (resid 31 and name HG2 )) 4.13 2.33 0.41
assign ((resid 35 and name HN )) ( (resid 35 and name HG2* )) 3.34 1.54 0.33
assign ((resid 36 and name HN )) ( (resid 36 and name HG2 )) 4.10 2.30 0.41
assign ((resid 38 and name HN )) ( (resid 38 and name HG2 )) 4.31 2.51 0.43
assign ((resid 45 and name HN )) ( (resid 45 and name HG2 )) 4.15 2.35 0.42
assign ((resid 48 and name HN )) ( (resid 48 and name HG2* )) 3.63 1.83 0.36
assign ((resid 51 and name HN )) ( (resid 51 and name HG2* )) 3.39 1.59 0.34
assign ((resid 54 and name HN )) ( (resid 54 and name HG2* )) 4.33 2.53 0.43
assign ((resid 58 and name HN )) ( (resid 58 and name HG* )) 4.02 2.22 0.40
assign ((resid 64 and name HN )) ( (resid 64 and name HG2* )) 4.04 2.24 0.40
assign ((resid 65 and name HN )) ( (resid 65 and name HG2 )) 4.37 2.57 0.44
assign ((resid 69 and name HN )) ( (resid 69 and name HD1* )) 3.69 1.89 0.37
assign ((resid 71 and name HN )) ( (resid 71 and name HG2 )) 5.13 3.33 0.51
assign ((resid 72 and name HN )) ( (resid 72 and name HG2* )) 3.51 1.71 0.35
assign ((resid 76 and name HN )) ( (resid 76 and name HG2* )) 3.38 1.58 0.34
assign ((resid 78 and name HN )) ( (resid 78 and name HG2 )) 4.87 3.07 0.49
assign ((resid 84 and name HN )) ( (resid 84 and name HG2 )) 4.16 2.36 0.42
assign ((resid 85 and name HN )) ( (resid 85 and name HG2* )) 3.31 1.51 0.33
assign ((resid 87 and name HN )) ( (resid 87 and name HG2* )) 3.16 1.36 0.32
assign ((resid 90 and name HN )) ( (resid 90 and name HG2* )) 3.30 1.50 0.33
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assign ((resid 66 and name HB* )) ( (resid 66 and name HD* )) 2.52 0.72 0.25
assign ((resid 66 and name HB* )) ( (resid 66 and name HE* )) 3.66 1.86 0.37
assign ((resid 66 and name HB* )) ( (resid 67 and name HN )) 4.30 2.50 0.43
assign ((resid 66 and name HG* )) ( (resid 67 and name HN )) 3.82 2.02 0.38
assign ((resid 68 and name HN )) ( (resid 68 and name HB* )) 3.22 1.42 0.32
assign ((resid 68 and name HB* )) ( (resid 69 and name HN )) 3.56 1.76 0.36
assign ((resid 68 and name HB* )) ( (resid 92 and name HG2* )) 3.86 2.06 0.39
assign ((resid 68 and name HB* )) ( (resid 92 and name HD1* )) 3.68 1.88 0.37
assign ((resid 69 and name HN )) ( (resid 69 and name HG1* )) 3.39 1.59 0.34
assign ((resid 69 and name HB )) ( (resid 93 and name HG1* )) 4.63 2.83 0.46
assign ((resid 69 and name HG2* )) ( (resid 93 and name HG1* )) 4.03 2.23 0.40
assign ((resid 71 and name HN )) ( (resid 71 and name HG* )) 4.28 2.48 0.43
assign ((resid 71 and name HN )) ( (resid 93 and name HG1* )) 3.61 1.81 0.36
assign ((resid 71 and name HA )) ( (resid 71 and name HG* )) 3.52 1.72 0.35
assign ((resid 71 and name HB2 )) ( (resid 93 and name HG1* )) 5.22 3.42 0.52
assign ((resid 71 and name HB1 )) ( (resid 93 and name HG1* )) 5.20 3.40 0.52
assign ((resid 71 and name HG* )) ( (resid 72 and name HN )) 4.14 2.34 0.41
assign ((resid 71 and name HG* )) ( (resid 93 and name HD1* )) 4.62 2.82 0.46
assign ((resid 72 and name HG1* )) ( (resid 73 and name HB* )) 5.01 3.21 0.50
assign ((resid 73 and name HN )) ( (resid 89 and name HB* )) 4.25 2.45 0.43
assign ((resid 73 and name HB* )) ( (resid 89 and name HN )) 4.42 2.62 0.44
assign ((resid 73 and name HB* )) ( (resid 89 and name HB* )) 3.41 1.61 0.34
assign ((resid 75 and name HN )) ( (resid 85 and name HG1* )) 3.88 2.08 0.39
assign ((resid 75 and name HN )) ( (resid 86 and name HB* )) 4.07 2.27 0.41
assign ((resid 75 and name HB1 )) ( (resid 86 and name HB* )) 4.23 2.43 0.42
assign ((resid 75 and name HD* )) ( (resid 77 and name HB* )) 4.34 2.54 0.43
assign ((resid 75 and name HD* )) ( (resid 77 and name HG* )) 3.72 1.92 0.37
assign ((resid 75 and name HD* )) ( (resid 86 and name HB* )) 5.34 3.54 0.53
assign ((resid 75 and name HE* )) ( (resid 77 and name HB* )) 4.66 2.86 0.47
assign ((resid 75 and name HE* )) ( (resid 77 and name HG* )) 3.85 2.05 0.38
assign ((resid 76 and name HN )) ( (resid 85 and name HG1* )) 4.66 2.86 0.47
assign ((resid 76 and name HA )) ( (resid 85 and name HG1* )) 4.38 2.58 0.44
assign ((resid 76 and name HG2* )) ( (resid 85 and name HG1* )) 3.52 1.72 0.35
assign ((resid 77 and name HB* )) ( (resid 77 and name HD* )) 2.30 0.50 0.23
assign ((resid 77 and name HB* )) ( (resid 78 and name HN )) 3.71 1.91 0.37
assign ((resid 77 and name HG* )) ( (resid 77 and name HE* )) 3.27 1.47 0.33
assign ((resid 77 and name HD* )) ( (resid 86 and name HB* )) 4.59 2.79 0.46
assign ((resid 78 and name HN )) ( (resid 78 and name HB* )) 2.93 1.13 0.29
assign ((resid 78 and name HN )) ( (resid 78 and name HG* )) 4.15 2.35 0.42
assign ((resid 78 and name HB* )) ( (resid 83 and name HD2* )) 3.60 1.80 0.36
assign ((resid 78 and name HG* )) ( (resid 79 and name HN )) 4.08 2.28 0.41
assign ((resid 78 and name HG* )) ( (resid 84 and name HN )) 5.34 3.54 0.53
assign ((resid 80 and name HB* )) ( (resid 81 and name HN )) 4.28 2.48 0.43
assign ((resid 84 and name HN )) ( (resid 84 and name HB* )) 3.51 1.71 0.35
assign ((resid 84 and name HN )) ( (resid 84 and name HG* )) 3.63 1.83 0.36
assign ((resid 84 and name HB* )) ( (resid 85 and name HN )) 3.62 1.82 0.36
assign ((resid 84 and name HG* )) ( (resid 85 and name HN )) 4.37 2.57 0.44
assign ((resid 85 and name HN )) ( (resid 85 and name HG1* )) 4.63 2.83 0.46
assign ((resid 86 and name HB* )) ( (resid 87 and name HN )) 4.16 2.36 0.42
assign ((resid 89 and name HN )) ( (resid 89 and name HB* )) 3.27 1.47 0.33
assign ((resid 89 and name HA )) ( (resid 89 and name HD2* )) 4.06 2.26 0.41
assign ((resid 89 and name HB* )) ( (resid 89 and name HD2* )) 3.17 1.37 0.32
assign ((resid 89 and name HB* )) ( (resid 90 and name HN )) 4.00 2.20 0.40
assign ((resid 91 and name HA* )) ( (resid 92 and name HN )) 2.98 1.18 0.30
assign ((resid 92 and name HN )) ( (resid 92 and name HG1* )) 3.25 1.45 0.33
assign ((resid 92 and name HG2* )) ( (resid 95 and name HB* )) 4.39 2.59 0.44
assign ((resid 92 and name HG2* )) ( (resid 95 and name HG* )) 3.83 2.03 0.38
assign ((resid 93 and name HN )) ( (resid 93 and name HG1* )) 3.52 1.72 0.35
assign ((resid 93 and name HG2* )) ( (resid 93 and name HG1* )) 3.07 1.27 0.31
assign ((resid 93 and name HG1* )) ( (resid 94 and name HN )) 4.41 2.61 0.44
assign ((resid 94 and name HN )) ( (resid 94 and name HB* )) 3.40 1.60 0.34
assign ((resid 94 and name HN )) ( (resid 95 and name HG* )) 5.34 3.54 0.53
assign ((resid 94 and name HB* )) ( (resid 95 and name HN )) 3.91 2.11 0.39
assign ((resid 95 and name HN )) ( (resid 95 and name HB* )) 3.18 1.38 0.32
assign ((resid 95 and name HA )) ( (resid 95 and name HG* )) 3.60 1.80 0.36
assign ((resid 95 and name HB* )) ( (resid 95 and name HD* )) 2.65 0.85 0.27
assign ((resid 95 and name HG* )) ( (resid 95 and name HE* )) 3.28 1.48 0.33
assign ((resid 95 and name HG* )) ( (resid 96 and name HN )) 4.92 3.12 0.49
assign ((resid 96 and name HB* )) ( (resid 97 and name HN )) 3.71 1.91 0.37
assign ((resid 97 and name HN )) ( (resid 97 and name HB* )) 3.25 1.45 0.33
assign ((resid 97 and name HN )) ( (resid 97 and name HD* )) 3.88 2.08 0.39
assign ((resid 97 and name HA )) ( (resid 97 and name HD* )) 3.27 1.47 0.33
assign ((resid 97 and name HB* )) ( (resid 98 and name HN )) 3.73 1.93 0.37
assign ((resid 97 and name HD* )) ( (resid 98 and name HN )) 4.66 2.86 0.47
assign ((resid 98 and name HN )) ( (resid 98 and name HB* )) 3.03 1.23 0.30
assign ((resid 98 and name HA )) ( (resid 98 and name HG* )) 3.44 1.64 0.34
list of removed NOE constraints
8-> ALA 18 HN - ALA 18 HB* 1.80 3.87 # NoRestrctn I [2.66 3.68] -- intra
11-> ALA 22 HN - ALA 22 HB* 1.80 3.83 # NoRestrctn I [2.66 3.68] -- intra
13-> THR 35 HN - THR 35 HB 1.80 4.57 # NoRestrctn I [2.00 4.30] -- intra
17-> VAL 64 HN - VAL 64 HB 1.80 4.58 # NoRestrctn I [2.00 4.30] -- intra
19-> ALA 70 HN - ALA 70 HB* 1.80 3.75 # NoRestrctn I [2.66 3.68] -- intra
24-> ILE 90 HN - ILE 90 HB 1.80 4.60 # NoRestrctn I [2.00 4.30] -- intra
27-> TYR 3 HN - TYR 3 HB2 1.80 4.51 # NoRestrctn I [2.00 4.30] -- intra
28-> LYS 4 HN - LYS 4 HB2 1.80 4.62 # NoRestrctn I [2.00 4.30] -- intra
29-> SER 6 HN - SER 6 HB2 1.80 4.48 # NoRestrctn I [2.00 4.30] -- intra
31-> LEU 8 HN - LEU 8 HB2 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
33-> ASN 17 HN - ASN 17 HB2 1.80 4.32 # NoRestrctn I [2.00 4.30] -- intra
39-> GLN 38 HN - GLN 38 HB2 1.80 4.57 # NoRestrctn I [2.00 4.30] -- intra
44-> LYS 45 HN - LYS 45 HB1 1.80 4.39 # NoRestrctn I [2.00 4.30] -- intra
55-> LYS 65 HN - LYS 65 HB2 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
60-> LYS 77 HN - LYS 77 HB2 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
63-> SER 81 HN - SER 81 HB* 1.80 4.44 # NoRestrctn I [2.29 3.93] -- intra
65-> GLU 84 HN - GLU 84 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
70-> LYS 95 HN - LYS 95 HB2 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
71-> SER 96 HN - SER 96 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
74-> TYR 3 HN - TYR 3 HB1 1.80 4.51 # NoRestrctn I [2.00 4.30] -- intra
75-> SER 6 HN - SER 6 HB1 1.80 4.48 # NoRestrctn I [2.00 4.30] -- intra
76-> LEU 8 HN - LEU 8 HB1 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
79-> ASN 17 HN - ASN 17 HB1 1.80 4.32 # NoRestrctn I [2.00 4.30] -- intra
88-> GLN 38 HN - GLN 38 HB1 1.80 4.57 # NoRestrctn I [2.00 4.30] -- intra
91-> LEU 44 HN - LEU 44 HB1 1.80 4.42 # NoRestrctn I [2.00 4.30] -- intra
92-> LYS 45 HN - LYS 45 HB2 1.80 4.47 # NoRestrctn I [2.00 4.30] -- intra
93-> SER 50 HN - SER 50 HB* 1.80 4.05 # NoRestrctn I [2.29 3.93] -- intra
95-> LEU 55 HN - LEU 55 HB2 1.80 4.54 # NoRestrctn I [2.00 4.30] -- intra
101-> LYS 65 HN - LYS 65 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
103-> GLU 71 HN - GLU 71 HB2 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
105-> LYS 77 HN - LYS 77 HB1 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
109-> GLU 84 HN - GLU 84 HB1 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
111-> ASP 88 HN - ASP 88 HB* 1.80 3.98 # NoRestrctn I [2.29 3.93] -- intra
113-> GLU 94 HN - GLU 94 HB1 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
114-> LYS 95 HN - LYS 95 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
115-> SER 96 HN - SER 96 HB1 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
116-> LEU 97 HN - LEU 97 HB1 1.80 4.49 # NoRestrctn I [2.00 4.30] -- intra
218-> LYS 4 HN - LYS 4 HB1 1.80 4.62 # NoRestrctn I [2.00 4.30] -- intra
258-> LYS 32 HN - LYS 32 HG2 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
259-> LYS 32 HN - LYS 32 HG1 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
281-> ILE 90 HN - ILE 90 HD1* 1.80 6.05 # NoRestrctn I [2.29 6.01] -- intra
292-> LYS 32 HN - LYS 32 HB* 1.80 4.53 # NoRestrctn I [2.29 3.93] -- intra
326-> ASN 11 HB2 - ASN 11 HD21 1.80 4.27 # NoRestrctn I [2.10 3.57] -- intra
327-> ASN 57 HB2 - ASN 57 HD21 1.80 4.44 # NoRestrctn I [2.10 3.57] -- intra
328-> ASN 11 HB1 - ASN 11 HD21 1.80 4.27 # NoRestrctn I [2.10 3.57] -- intra
329-> ASN 57 HB1 - ASN 57 HD21 1.80 4.44 # NoRestrctn I [2.10 3.57] -- intra
378-> THR 48 HN - GLY 49 HA* 1.80 5.08 # NoRestrctn S [2.00 3.55] -- sequential
775-> ILE 5 HA - ILE 5 HG2* 1.80 4.05 # NoRestrctn I [2.63 3.78] -- intra
776-> GLU 7 HA - GLU 7 HG* 1.80 4.16 # NoRestrctn I [2.23 4.01] -- intra
783-> ILE 93 HA - ILE 93 HG2* 1.80 3.82 # NoRestrctn I [2.63 3.78] -- intra
784-> GLU 94 HA - GLU 94 HG* 1.80 4.35 # NoRestrctn I [2.23 4.01] -- intra
787-> LYS 26 HA - LYS 26 HG* 1.80 4.60 # NoRestrctn I [2.23 4.01] -- intra
791-> LEU 44 HA - LEU 44 HG 1.80 4.68 # NoRestrctn I [2.06 4.26] -- intra
813-> GLU 94 HN - GLU 94 HB2 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
814-> LEU 97 HN - LEU 97 HB2 1.80 4.49 # NoRestrctn I [2.00 4.30] -- intra
816-> ILE 92 HB - ILE 92 HD1* 1.80 3.88 # NoRestrctn I [2.63 3.78] -- intra
824-> LYS 27 HA - LYS 27 HG* 1.80 4.38 # NoRestrctn I [2.23 4.01] -- intra
832-> GLU 19 HB* - GLU 19 HG* 1.80 2.88 # NoRestrctn I [2.26 2.50] -- intra
833-> GLU 58 HB* - GLU 58 HG* 1.80 3.19 # NoRestrctn I [2.26 2.50] -- intra
848-> LYS 27 HN - LYS 27 HB1 1.80 4.54 # NoRestrctn I [2.00 4.30] -- intra
873-> LYS 77 HD* - LYS 77 HE* 1.80 3.31 # NoRestrctn I [2.27 2.51] -- intra
874-> LYS 65 HD* - LYS 65 HE* 1.80 3.20 # NoRestrctn I [2.27 2.51] -- intra
918-> LYS 27 HG* - LYS 27 HD* 1.80 3.06 # NoRestrctn I [2.26 2.50] -- intra
921-> ILE 51 HB - ILE 51 HD1* 1.80 3.89 # NoRestrctn I [2.63 3.78] -- intra
923-> ILE 5 HB - ILE 5 HD1* 1.80 3.86 # NoRestrctn I [2.63 3.78] -- intra
924-> ILE 16 HB - ILE 16 HD1* 1.80 3.98 # NoRestrctn I [2.63 3.78] -- intra
927-> ILE 93 HB - ILE 93 HD1* 1.80 4.07 # NoRestrctn I [2.63 3.78] -- intra
940-> ILE 16 HA - ILE 16 HG2* 1.80 3.92 # NoRestrctn I [2.63 3.78] -- intra
946-> ILE 69 HA - ILE 69 HG2* 1.80 4.07 # NoRestrctn I [2.63 3.78] -- intra
949-> ILE 85 HA - ILE 85 HG2* 1.80 4.65 # NoRestrctn I [2.63 3.78] -- intra
950-> ILE 92 HA - ILE 92 HG2* 1.80 3.98 # NoRestrctn I [2.63 3.78] -- intra
968-> SER 41 HN - SER 41 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
977-> SER 41 HN - SER 41 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
1212-> ILE 85 HN - ILE 85 HG11 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
1271-> MET 9 HA - PRO 10 HD2 1.80 4.27 # NoRestrctn S [2.00 3.95] -- sequential
1272-> MET 9 HA - PRO 10 HD1 1.80 4.27 # NoRestrctn S [2.00 3.95] -- sequential
1273-> TYR 24 HA - PRO 25 HD2 1.80 4.17 # NoRestrctn S [2.00 3.95] -- sequential
1274-> TYR 24 HA - PRO 25 HD1 1.80 4.17 # NoRestrctn S [2.00 3.95] -- sequential
1382-> ILE 85 HN - ILE 85 HG12 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
1535-> MET 9 HN - MET 9 HB* 1.80 4.07 # NoRestrctn I [2.29 3.93] -- intra
1555-> LEU 12 HB* - LEU 12 HG 1.80 2.89 # NoRestrctn I [2.27 2.72] -- intra
1622-> LYS 32 HG* - LYS 32 HE* 1.80 3.74 # NoRestrctn I [2.52 3.73] -- intra
1624-> LYS 36 HG* - LYS 36 HE* 1.80 3.79 # NoRestrctn I [2.52 3.73] -- intra
1648-> LYS 40 HG* - LYS 40 HD* 1.80 2.55 # NoRestrctn I [2.26 2.50] -- intra
1673-> ARG 52 HB* - ARG 52 HD* 1.80 3.75 # NoRestrctn I [2.53 3.73] -- intra
1709-> LYS 66 HA - LYS 66 HG* 1.80 4.09 # NoRestrctn I [2.23 4.01] -- intra
1730-> SER 73 HN - SER 73 HB* 1.80 4.02 # NoRestrctn I [2.29 3.93] -- intra
1745-> LYS 77 HA - LYS 77 HG* 1.80 4.08 # NoRestrctn I [2.23 4.01] -- intra
1758-> GLU 84 HA - GLU 84 HG* 1.80 4.03 # NoRestrctn I [2.23 4.01] -- intra
1759-> GLU 84 HB* - GLU 84 HG* 1.80 2.60 # NoRestrctn I [2.26 2.50] -- intra
1773-> ILE 93 HA - ILE 93 HG1* 1.80 4.08 # NoRestrctn I [2.23 4.01] -- intra
1788-> LEU 97 HB* - LEU 97 HD* 1.80 2.94 # NoRestrctn I [2.57 2.89] -- intra
====== TOTAL ======: 92
table of distance constraints violations
Residual Violations greater than 0.10
207-> GLU 94 HA - LYS 95 HN [ 1.80 3.25] 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11]
228-> ARG 31 HN - ARG 31 HG2 [ 1.80 4.54] 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]
251-> GLU 98 HN - GLU 98 HG2 [ 1.80 4.46] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.10 0.08 0.08 0.00 0.00 0.05 0.05 0.00 0.00 - 6 [ 0.05 .. 0.13]
266-> GLU 84 HN - GLU 84 HG3 [ 1.80 4.58] 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.13 .. 0.13]
382-> GLN 78 HE21 - LEU 83 HD2* [ 1.80 5.19] 0.00 0.09 0.05 0.05 0.03 0.00 0.06 0.06 0.03 0.06 0.05 0.02 0.03 0.00 0.07 0.00 0.03 0.05 0.10 0.05 - 17 [ 0.00 .. 0.10]
384-> GLN 78 HE22 - GLY 79 HA2 [ 1.80 6.05] 0.00 0.12 0.14 0.10 0.06 0.00 0.08 0.07 0.12 0.38 0.09 0.00 0.14 0.00 0.08 0.02 0.04 0.06 0.09 0.11 - 17 [ 0.00 .. 0.38]
448-> ASN 2 HA - THR 15 HN [ 1.80 4.70] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.08 .. 0.10]
1177-> LYS 27 HD* - LEU 39 HD1* [ 1.80 4.37] 0.00 0.06 0.16 0.00 0.00 0.35 0.00 0.00 0.31 0.17 0.12 0.03 0.00 0.19 0.08 0.00 0.02 0.01 0.01 0.03 - 13 [ 0.01 .. 0.35]
1179-> LYS 27 HE* - LEU 39 HD1* [ 1.80 5.16] 0.09 0.02 0.05 0.05 0.06 0.05 0.02 0.05 0.06 0.08 0.10 0.06 0.06 0.06 0.03 0.06 0.06 0.02 0.05 0.07 - 20 [ 0.02 .. 0.10]
1199-> LEU 42 HD1* - LEU 55 HB2 [ 1.80 4.19] 0.08 0.08 0.03 0.06 0.12 0.08 0.11 0.03 0.10 0.14 0.10 0.12 0.05 0.06 0.07 0.06 0.07 0.02 0.06 0.07 - 20 [ 0.02 .. 0.14]
1255-> VAL 21 HG2* - PHE 43 HB2 [ 1.80 5.10] 0.09 0.10 0.03 0.05 0.09 0.02 0.05 0.05 0.10 0.08 0.11 0.08 0.10 0.08 0.00 0.08 0.06 0.08 0.11 0.13 - 19 [ 0.02 .. 0.13]
1328-> SER 96 HA - LEU 97 HG [ 1.80 4.72] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.06 .. 0.12]
1362-> LYS 4 HA - LYS 4 HE* [ 1.80 4.92] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11]
1416-> TYR 3 HD* - LYS 4 HN [ 1.80 3.95] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.00 .. 0.10]
1425-> MET 1 HG3 - TYR 3 HE* [ 1.80 5.60] 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.11 - 5 [ 0.00 .. 0.54]
1435-> TYR 80 HD* - SER 81 HA [ 1.80 4.72] 0.20 0.06 0.09 0.00 0.00 0.05 0.00 0.07 0.00 0.00 1.00 0.03 0.10 0.00 0.00 0.12 0.00 0.00 0.03 0.03 - 11 [ 0.03 .. 1.00]
1436-> TYR 80 HD* - SER 81 HB* [ 1.80 4.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 - 2 [ 0.08 .. 0.55]
1502-> MET 1 HB* - TYR 3 HE* [ 1.80 4.40] 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 0.00 0.03 0.00 0.00 0.00 - 2 [ 0.03 .. 0.10]
1504-> MET 1 HG* - TYR 3 HE* [ 1.80 4.91] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 - 2 [ 0.01 .. 0.14]
1616-> ARG 31 HN - ARG 31 HG* [ 1.80 3.72] 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.30 .. 0.30]
1659-> PHE 43 HD* - LYS 45 HD* [ 1.80 4.70] 0.58 0.40 0.18 0.07 0.09 0.30 0.43 0.10 0.00 0.47 0.41 0.00 0.24 0.36 0.00 0.36 0.39 0.36 0.37 0.35 - 17 [ 0.07 .. 0.58]
1672-> ARG 52 HN - ARG 52 HG* [ 1.80 3.62] 0.00 0.00 0.44 0.43 0.43 0.46 0.00 0.44 0.00 0.00 0.00 0.00 0.42 0.43 0.00 0.43 0.00 0.44 0.00 0.00 - 9 [ 0.42 .. 0.46]
-------------------------------------------
Number of Violations greater than 0.10 4 3 4 2 2 3 4 2 3 8 6 2 4 3 2 3 2 2 3 4
-------------------------------------------
---- 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: 2 2 3 1 1 0 2 1 2 5 3 2 2 1 2 1 1 0 2 3 1.80
0.2 - 0.5 ang: 1 1 1 1 1 3 2 1 1 2 1 0 2 2 0 2 1 2 1 1 1.30
> 0.5 ang: 1 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0.20
Total : 21 18 19 23 22 20 21 23 17 26 30 25 20 23 28 25 30 24 24 23 23.10
Minimum Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Maximum Violation : 0.585 0.397 0.440 0.431 0.434 0.458 0.427 0.437 0.310 0.537 1.001 0.116 0.422 0.432 0.102 0.429 0.391 0.440 0.373 0.352 1.001
Max Intra Viol : 0.126 0.000 0.440 0.431 0.434 0.458 0.304 0.437 0.128 0.031 0.053 0.104 0.422 0.432 0.016 0.429 0.110 0.440 0.032 0.000 0.458
Max Seque Viol : 0.201 0.118 0.136 0.101 0.080 0.050 0.077 0.092 0.117 0.384 1.001 0.056 0.142 0.021 0.089 0.125 0.048 0.061 0.092 0.113 1.001
Max Medium Viol : 0.585 0.397 0.184 0.078 0.090 0.298 0.427 0.103 0.056 0.537 0.407 0.050 0.241 0.359 0.100 0.358 0.391 0.356 0.373 0.352 0.585
Max Long Viol : 0.088 0.105 0.156 0.098 0.116 0.353 0.108 0.065 0.310 0.168 0.123 0.116 0.104 0.186 0.102 0.080 0.071 0.077 0.106 0.126 0.353
Average Violation : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.00092
Avge Intra Viol : 0.000 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.001 0.001 0.000 0.001 0.000 0.001 0.000 0.000 0.00049
Avge Seque Viol : 0.002 0.001 0.001 0.000 0.000 0.001 0.002 0.001 0.000 0.003 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.00100
Avge Mediu Viol : 0.003 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.004 0.011 0.001 0.002 0.000 0.001 0.002 0.001 0.001 0.002 0.001 0.00202
Avge Long Viol : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.00095
RMS Violation : 0.016 0.011 0.013 0.012 0.012 0.016 0.014 0.012 0.010 0.021 0.030 0.005 0.013 0.015 0.006 0.015 0.011 0.014 0.011 0.010 0.01426
RMS Intra : 0.006 0.000 0.019 0.018 0.018 0.019 0.014 0.018 0.006 0.001 0.003 0.004 0.018 0.019 0.001 0.018 0.007 0.019 0.001 0.000 0.01305
RMS Sequential : 0.028 0.019 0.009 0.005 0.006 0.015 0.021 0.006 0.003 0.035 0.020 0.003 0.012 0.017 0.005 0.017 0.019 0.017 0.018 0.018 0.01687
RMS Medium range : 0.019 0.011 0.013 0.009 0.009 0.005 0.008 0.012 0.011 0.032 0.089 0.005 0.015 0.002 0.010 0.014 0.005 0.006 0.011 0.010 0.02333
RMS Long range : 0.007 0.008 0.009 0.008 0.008 0.016 0.007 0.005 0.014 0.012 0.010 0.007 0.006 0.011 0.008 0.007 0.006 0.007 0.008 0.007 0.00893
Final --global-- Summary for 20 models, 1792 NOEs/model, 35840 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 32.887
Summ sq. viol : 7.284
Maximum viol : 1.001
Average viol : 0.00092
RMSD viol : 0.01426
Std. Dev. viol : 0.01423
RMS Intra : 0.01305
RMS Seque : 0.01687
RMS Medi : 0.02333
RMS Long : 0.00893
table of dihedral angle constraints violations
1-> [ASN A 2] PHI -129.4 -69.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 40.6 31.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 40.6]
3-> [TYR A 3] PHI -144.7 -84.7 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 13.8 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 13.8]
54-> [GLY A 49] PSI 119.3 179.3 0.0 0.0 0.0 1.2 0.0 0.8 0.3 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 - 3 [ 0.0 .. 1.2]
121-> [ASN A 57] PSI -175.0 -135.0 10.2 12.2 12.4 11.4 12.4 15.7 10.0 14.0 11.2 10.9 12.3 10.3 10.0 12.8 12.6 0.0 12.2 17.6 10.0 14.1 - 19 [ 0.0 .. 17.6]
125-> [ASN A 11] PSI -11.1 49.9 0.0 0.8 0.0 0.2 0.0 0.4 0.0 0.0 0.0 3.2 0.0 0.2 0.0 0.0 0.0 0.0 0.0 3.1 0.0 0.0 - 6 [ 0.0 .. 3.2]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 1 0 0 1 0 0 1 0 0 1 0 0 0 0 1 0 0 0.25
> 10. degrees : 1 1 1 1 1 1 0 1 1 2 2 1 0 1 2 0 1 1 1 1 1.00
Total : 1 2 1 3 1 3 2 1 1 3 2 2 1 1 2 0 1 2 1 1 1.55
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 10.2 12.2 12.4 11.4 12.4 15.7 10.0 14.0 11.2 40.6 31.2 10.3 10.0 12.8 13.8 0.0 12.2 17.6 10.0 14.1 40.64
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 40.6 31.2 0.0 0.0 0.0 13.8 0.0 0.0 0.0 0.0 0.0 40.64
Max PSI Viol : 10.2 12.2 12.4 11.4 12.4 15.7 10.0 14.0 11.2 10.9 12.3 10.3 10.0 12.8 12.6 0.0 12.2 17.6 10.0 14.1 17.63
Max CHI1 Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Max CHI2 Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Average Violation : 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.4 0.3 0.1 0.1 0.1 0.2 0.0 0.1 0.2 0.1 0.1 0.131
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.837 0.733 0.000 0.000 0.000 0.488 0.000 0.000 0.000 0.000 0.000 0.272
Avge PSI Viol : 0.415 0.470 0.459 0.466 0.459 0.535 0.417 0.486 0.435 0.489 0.457 0.423 0.411 0.466 0.462 0.000 0.455 0.593 0.412 0.489 0.453
Avge CHI1 Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Avge CHI2 Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
RMS Violation : 0.911 1.093 1.113 1.023 1.110 1.405 0.893 1.248 1.000 3.774 2.999 0.924 0.892 1.144 1.675 0.000 1.093 1.602 0.898 1.264 1.517
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.337 4.094 0.000 0.000 0.000 1.817 0.000 0.000 0.000 0.000 0.000 1.558
RMS PSI Viol : 1.326 1.590 1.620 1.489 1.615 2.045 1.300 1.816 1.455 1.477 1.606 1.345 1.298 1.665 1.643 0.000 1.592 2.331 1.307 1.839 1.578
RMS CHI1 Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
RMS CHI2 Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Final --global-- Summary for 20 models, 125 ACOs/model, 2500 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 328.27
Summ. Sq. Viol. : 5754.69
Max. Viol. : 40.644
Avg. Viol. : 0.13131
RMS Viol. : 1.51719
Std. Dev. Viol. : 1.51150
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 0.583 0.811 0.500 0.153
ASN A 2 0.933 0.978 0.875 0.945 2 2
TYR A 3 0.980 0.996 0.999 0.941 3 3
LYS A 4 0.997 0.999 0.996 0.997 0.925 0.999 4 4
ILE A 5 0.999 0.999 0.999 0.931 5 5
SER A 6 1.000 1.000 1.000 6 6
GLU A 7 0.999 0.999 0.999 0.998 0.973 7 7
LEU A 8 0.999 0.989 0.999 1.000 8 8
MET A 9 0.989 0.999 0.848 0.998 0.866 9 9
PRO A 10 0.999 0.998 0.949 0.882 10 10
ASN A 11 0.999 0.997 0.996 0.978 11 11
LEU A 12 0.991 0.999 0.995 0.865 12 12
SER A 13 0.999 0.995 1.000 13 13
GLY A 14 1.000 0.999 14 14
THR A 15 0.999 1.000 1.000 15 15
ILE A 16 1.000 0.999 1.000 1.000 16 16
ASN A 17 0.999 0.999 0.998 0.990 17 17
ALA A 18 1.000 0.999 18 18
GLU A 19 0.999 1.000 1.000 1.000 1.000 19 19
VAL A 20 0.999 0.999 1.000 20 20
VAL A 21 0.997 0.999 1.000 21 21
ALA A 22 0.999 1.000 22 22
ALA A 23 0.998 0.999 23 23
TYR A 24 0.997 0.998 0.998 0.799 24 24
PRO A 25 0.994 0.988 0.922 0.848 25 25
LYS A 26 0.994 0.980 1.000 0.999 0.997 0.991 26 26
LYS A 27 0.965 0.998 1.000 1.000 0.998 0.773 27 27
GLU A 28 0.999 0.999 1.000 1.000 1.000 28 28
PHE A 29 1.000 0.999 1.000 1.000 29 29
SER A 30 0.992 0.996 0.793 30 30
ARG A 31 0.977 0.983 0.926 0.751 0.229 0.740 1.000 31 31
LYS A 32 0.998 0.997 0.933 1.000 1.000 1.000 32 32
ASP A 33 0.960 0.917 0.524 0.971 33 33
GLY A 34 0.923 0.926 34 34
THR A 35 0.864 0.985 0.708 35
LYS A 36 0.692 0.751 0.688 0.999 0.999 1.000
GLY A 37 0.907 0.923 37 37
GLN A 38 0.990 0.998 0.782 0.989 0.659 38 38
LEU A 39 0.999 0.997 1.000 1.000 39 39
LYS A 40 0.997 0.996 0.999 0.986 0.726 0.660 40 40
SER A 41 0.997 0.993 0.721 41 41
LEU A 42 0.998 0.999 1.000 1.000 42 42
PHE A 43 0.997 0.999 0.998 0.686 43 43
LEU A 44 1.000 0.998 1.000 1.000 44 44
LYS A 45 0.994 0.999 0.999 0.998 0.941 0.928 45 45
ASP A 46 0.992 0.982 0.473 0.854 46 46
ASP A 47 0.991 0.981 0.917 0.999 47 47
THR A 48 0.978 0.991 0.998 48 48
GLY A 49 0.988 0.999 49 49
SER A 50 0.997 0.998 0.641 50 50
ILE A 51 1.000 0.999 0.999 0.945 51 51
ARG A 52 0.999 0.996 0.586 0.997 0.503 0.566 1.000 52 52
GLY A 53 0.993 0.997 53 53
THR A 54 0.999 0.999 1.000 54 54
LEU A 55 1.000 0.999 1.000 0.999 55 55
TRP A 56 1.000 1.000 1.000 0.999 56 56
ASN A 57 0.998 0.992 1.000 1.000 57 57
GLU A 58 0.996 0.992 0.546 0.945 0.975 58 58
LEU A 59 0.996 0.997 1.000 1.000 59 59
ALA A 60 0.999 0.996 60 60
ASP A 61 0.999 0.998 0.916 0.965 61 61
PHE A 62 0.998 0.995 0.998 1.000 62 62
GLU A 63 0.996 0.989 1.000 0.927 0.975 63 63
VAL A 64 0.997 0.999 1.000 64 64
LYS A 65 0.996 0.997 0.923 0.579 0.999 0.935 65 65
LYS A 66 0.997 0.999 1.000 1.000 1.000 1.000 66 66
GLY A 67 0.994 0.981 67 67
ASP A 68 0.976 0.989 0.859 0.986 68 68
ILE A 69 0.997 0.998 1.000 1.000 69 69
ALA A 70 1.000 0.999 70 70
GLU A 71 0.999 0.999 1.000 0.994 0.794 71 71
VAL A 72 1.000 1.000 1.000 72 72
SER A 73 0.998 1.000 0.738 73 73
GLY A 74 0.999 1.000 74 74
TYR A 75 0.998 0.998 0.999 0.999 75 75
VAL A 76 0.999 0.999 1.000 76 76
LYS A 77 0.987 0.996 0.502 1.000 1.000 0.999 77 77
GLN A 78 0.995 0.994 1.000 0.999 0.912 78 78
GLY A 79 0.916 0.825 79
TYR A 80 0.956 0.336 0.685 0.839
SER A 81 0.342 0.823 0.326
GLY A 82 0.836 0.890 82
LEU A 83 0.954 0.960 0.999 0.959 83 83
GLU A 84 0.992 0.997 0.416 0.885 0.781 84 84
ILE A 85 0.995 0.999 1.000 1.000 85 85
SER A 86 0.999 0.999 1.000 86 86
VAL A 87 1.000 1.000 1.000 87 87
ASP A 88 1.000 0.999 1.000 1.000 88 88
ASN A 89 0.996 0.995 0.614 0.534 89 89
ILE A 90 0.997 1.000 1.000 1.000 90 90
GLY A 91 1.000 1.000 91 91
ILE A 92 0.999 0.998 1.000 0.919 92 92
ILE A 93 0.995 0.996 1.000 0.919 93 93
GLU A 94 0.940 0.873 0.640 0.773 0.922 94
LYS A 95 0.941 0.726 0.712 0.935 0.928 1.000
SER A 96 0.729 0.794 0.210
LEU A 97 0.954 0.289 0.859 0.902
GLU A 98 0.906 0.644 0.999 0.978
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 `MRR110B_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 1 is: 0.365
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 2 is: 0.275
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 3 is: 0.279
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 4 is: 0.447
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 5 is: 0.457
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 6 is: 0.348
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 7 is: 0.553
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 8 is: 0.425
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 9 is: 0.587
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 10 is: 0.541
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 11 is: 0.390
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 12 is: 0.320
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 13 is: 0.672
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 14 is: 0.262
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 15 is: 0.435
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 16 is: 0.486
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 17 is: 0.550
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 18 is: 0.482
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 19 is: 0.362
> Kabsch RMSD of backbone atoms in res. A[2..34],A[37..78],A[83..93],for model 20 is: 0.246 (*)
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..34],[37..78],[83..93], is: 0.424
> Range of RMSD values to reference struct. is 0.246 to 0.672
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 1 is: 0.672
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 2 is: 0.514
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 3 is: 0.559
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 4 is: 0.715
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 5 is: 0.970
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 6 is: 0.621
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 7 is: 0.863
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 8 is: 0.685
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 9 is: 0.932
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 10 is: 0.859
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 11 is: 0.658
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 12 is: 0.611
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 13 is: 0.899
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 14 is: 0.520
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 15 is: 0.676
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 16 is: 0.708
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 17 is: 1.117
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 18 is: 0.706
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 19 is: 0.694
> Kabsch RMSD of heavy atoms in res. A[2..34],A[37..78],A[83..93],for model 20 is: 0.506 (*)
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..34],[37..78],[83..93], is: 0.724
> Range of RMSD values to reference struct. is 0.506 to 1.117
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..98],for model 1 is: 2.452
> Kabsch RMSD of backb atoms in res. *[1..98],for model 2 is: 0.805
> Kabsch RMSD of backb atoms in res. *[1..98],for model 3 is: 0.680
> Kabsch RMSD of backb atoms in res. *[1..98],for model 4 is: 0.605
> Kabsch RMSD of backb atoms in res. *[1..98],for model 5 is: 0.648
> Kabsch RMSD of backb atoms in res. *[1..98],for model 6 is: 0.702
> Kabsch RMSD of backb atoms in res. *[1..98],for model 7 is: 0.752
> Kabsch RMSD of backb atoms in res. *[1..98],for model 8 is: 0.635
> Kabsch RMSD of backb atoms in res. *[1..98],for model 9 is: 1.247
> Kabsch RMSD of backb atoms in res. *[1..98],for model 10 is: 0.665
> Kabsch RMSD of backb atoms in res. *[1..98],for model 11 is: 0.637
> Kabsch RMSD of backb atoms in res. *[1..98],for model 12 is: 0.776
> Kabsch RMSD of backb atoms in res. *[1..98],for model 13 is: 0.933
> Kabsch RMSD of backb atoms in res. *[1..98],for model 14 is: 0.527
> Kabsch RMSD of backb atoms in res. *[1..98],for model 15 is: 0.857
> Kabsch RMSD of backb atoms in res. *[1..98],for model 16 is: 0.831
> Kabsch RMSD of backb atoms in res. *[1..98],for model 17 is: 1.106
> Kabsch RMSD of backb atoms in res. *[1..98],for model 18 is: 0.954
> Kabsch RMSD of backb atoms in res. *[1..98],for model 19 is: 0.935
> Kabsch RMSD of backb atoms in res. *[1..98],for model 20 is: 0.511 (*)
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..98], is: 0.863
> Range of RMSD values to reference struct. is 0.511 to 2.452
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 1 is: 2.722
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 2 is: 1.065
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 3 is: 1.108
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 4 is: 0.920
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 5 is: 1.214
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 6 is: 1.057
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 7 is: 1.180
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 8 is: 0.979
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 9 is: 1.676
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 10 is: 1.123
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 11 is: 1.102
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 12 is: 1.156
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 13 is: 1.454
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 14 is: 0.938
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 15 is: 1.207
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 16 is: 1.102
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 17 is: 1.746
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 18 is: 1.431
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 19 is: 1.300
> Kabsch RMSD of heavy atoms in res. *[1..98],for model 20 is: 0.826 (*)
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..98], is: 1.265
> Range of RMSD values to reference struct. is 0.826 to 2.722
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 0.4 0.4
All heavy atoms 1.3 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 >>>----------+
| |
| MRR110B_R3Cons_em_bcr3_020.rin 0.0 1700 residues |
| |
*| Ramachandran plot: 95.3% core 3.4% allow 1.2% gener 0.1% disall |
| |
+| All Ramachandrans: 10 labelled residues (out of1700) |
| Chi1-chi2 plots: 0 labelled residues (out of1120) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties - page $num_n
JPEG for all model Residue Properties - page $num_n
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
2 -0.17
3 0.36
4 -0.74
5 0.74
6 0.80
7 -0.44
8 -0.53
9 -0.48
10 0.35
11 -0.04
12 -0.15
13 -0.54
14 -0.04
15 0.49
16 -0.42
17 -0.24
18 -0.46
19 -0.46
20 -0.52
21 -1.68
22 -0.68
23 -0.91
24 -0.35
25 0.33
26 -0.49
27 -0.45
28 -0.39
29 0.00
30 -0.41
31 -0.63
32 0.51
33 0.22
38 -0.45
39 -0.63
40 -0.41
41 -0.48
42 -0.52
43 -0.18
44 -0.43
45 -0.31
46 -1.03
47 0.30
48 -0.33
49 -0.65
50 -0.23
51 -1.36
52 -0.40
53 -0.90
54 0.28
55 -0.12
56 -0.87
57 -3.14
58 0.31
59 0.13
60 0.11
61 0.28
62 -0.72
63 -1.47
64 0.11
65 -0.29
66 -0.42
67 0.49
68 -0.36
69 -0.10
70 -0.79
71 -0.77
72 0.53
73 -0.40
74 -0.39
75 -0.08
76 0.03
77 -0.49
78 -0.23
83 -0.46
84 -0.68
85 0.31
86 -0.93
87 -0.38
88 -0.91
89 -1.54
90 -0.54
91 -0.74
92 -0.14
93 -0.05
94 -1.29
#Reported_Model_Average -0.366
#Overall_Average_Reported -0.366
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
2 -0.07
3 0.44
4 -0.23
5 0.78
6 0.74
7 0.38
8 0.17
9 -0.32
10 0.35
11 0.55
12 -0.14
13 -0.55
14 -0.04
15 0.47
16 -0.16
17 0.09
18 -0.46
19 0.16
20 0.09
21 -0.51
22 -0.68
23 -0.91
24 0.11
25 0.33
26 -0.17
27 0.35
28 0.36
29 -0.16
30 -0.17
31 0.12
32 0.89
33 0.51
38 0.04
39 -0.16
40 0.06
41 -0.41
42 0.17
43 -0.26
44 0.07
45 -0.17
46 -0.59
47 0.69
48 -0.08
49 -0.65
50 0.25
51 -0.87
52 0.26
53 -0.90
54 0.43
55 0.35
56 0.09
57 -1.04
58 0.34
59 0.51
60 0.11
61 0.47
62 0.02
63 -0.36
64 -0.48
65 0.16
66 0.19
67 0.49
68 0.05
69 -0.06
70 -0.79
71 -0.04
72 0.63
73 -0.28
74 -0.39
75 0.09
76 0.35
77 0.03
78 0.18
83 0.14
84 -0.24
85 -0.10
86 -0.50
87 0.11
88 -0.22
89 -0.78
90 -0.53
91 -0.74
92 -0.06
93 0.40
94 -0.24
#Reported_Model_Average -0.023
#Overall_Average_Reported -0.023
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
2 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01
3 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.30 1.09 -0.30 1.09 1.09 1.09 1.09 1.09
4 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.08 0.47 0.47 0.47
5 0.93 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 0.81 0.93 0.81 0.81 0.81
6 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 0.17 0.34 0.34 0.34 0.34 0.34
7 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 -0.59 0.28 0.28 0.28 0.28 0.28
8 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
9 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83
10 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
11 0.41 0.51 0.51 0.41 0.51 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.51 0.51 0.41 0.51 0.51 0.41 0.51 0.51
12 0.36 0.36 0.36 0.36 0.36 0.14 0.36 0.36 0.14 -0.81 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.14
13 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.49 0.65 0.49 0.65 0.65 0.65 0.49 0.65 0.65
14 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
15 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
16 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
17 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 -0.92 0.00 -0.92 0.00 0.00 0.00
18 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
19 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 -0.68 0.41 0.41 0.41 0.41 0.41
20 0.71 0.71 0.71 0.71 1.18 1.18 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.18 0.71 1.18 0.71 1.18 1.18
21 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
22 0.59 0.59 0.59 0.59 0.14 0.59 0.59 0.59 -0.52 0.14 0.59 0.14 0.59 0.59 0.14 0.59 0.59 0.59 0.59 -0.52
23 0.59 -0.52 -0.52 0.59 -0.52 0.59 0.59 0.59 0.59 0.59 0.59 -0.52 -0.52 0.59 0.59 0.59 -0.52 0.59 0.59 0.59
24 -0.43 1.25 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 1.25 1.25 -0.43 1.25 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43
25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
26 0.47 0.47 0.08 0.47 0.47 0.08 -0.10 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
27 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 -1.54 0.55 0.55 0.55 0.55 0.55 0.55
28 0.41 0.41 0.41 0.41 0.41 -0.37 -0.37 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
29 0.37 0.37 -0.56 0.37 0.37 0.37 0.37 0.37 0.37 -0.56 0.37 -0.56 0.37 0.37 -0.56 0.37 0.37 -0.56 0.37 0.37
30 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65
31 0.71 0.71 0.71 0.24 0.24 0.71 0.24 0.71 0.24 0.71 0.71 0.71 0.71 0.71 0.24 0.71 0.24 0.71 0.71 0.71
32 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
33 0.51 0.51 0.23 0.51 0.23 0.51 0.51 0.23 0.51 0.23 0.23 0.51 0.51 0.51 0.23 0.23 0.23 0.51 0.23 0.23
38 0.52 0.10 0.52 0.10 0.10 0.10 0.10 0.10 0.52 0.52 0.52 0.10 0.10 0.10 0.52 0.52 0.10 0.10 0.10 0.10
39 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 0.36 -0.81 0.36 0.36 -0.81 -0.81 0.36 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81
40 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 0.35 0.35
41 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
42 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
43 0.37 0.37 -0.56 -0.56 0.37 -0.56 0.37 -0.56 0.37 0.37 0.37 0.37 0.37 -0.56 0.37 0.37 0.37 -0.56 0.37 0.37
44 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
45 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
46 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.61 -0.03 -0.61 -0.03 -0.61 -0.03 -0.03 -0.03 -0.03 -0.61 -0.03 -0.61
47 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
48 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
49 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
50 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
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 1.50 1.50
52 0.84 0.84 0.19 0.84 0.84 0.84 0.19 0.19 0.19 0.84 0.19 0.84 0.84 0.84 0.84 0.84 0.84 0.19 0.84 0.84
53 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
54 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
55 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
56 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07
57 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51
58 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 0.04 0.04
59 0.29 0.29 0.29 0.29 -0.33 0.29 -0.33 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 -0.33
60 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 -0.25 0.49 0.49
61 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51
62 1.04 0.71 1.04 0.71 0.71 1.04 1.04 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.04 1.04 1.04 1.04 0.71
63 0.28 0.28 0.28 0.04 0.28 0.28 0.04 0.28 0.28 0.04 0.28 0.04 0.04 0.04 0.28 0.04 0.28 0.28 0.28 0.04
64 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
65 0.47 0.47 0.47 0.47 0.47 0.47 0.08 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
66 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 0.47 0.47 -0.10 0.47 -0.10 -0.10 0.47 -0.10 0.47 0.47 0.47 0.47
67 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
68 0.34 0.34 0.34 0.34 0.34 0.34 -0.83 0.34 0.34 0.34 0.34 0.34 -1.97 0.34 -1.97 0.34 -2.63 0.34 0.34 0.34
69 -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 0.26 -0.35 -0.35 -0.35 0.09 -0.35
70 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
71 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
72 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
73 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
74 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
75 -0.30 1.09 1.09 -0.30 1.09 -0.30 -0.30 -0.30 -0.30 1.09 1.09 1.09 1.09 1.09 1.09 -0.30 1.09 1.09 -0.30 -0.30
76 1.18 1.18 1.18 1.18 1.18 1.18 1.18 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
77 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
78 -0.12 -0.12 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -0.12 0.10 0.10 0.10 0.10 0.10 0.10 0.10
83 -0.81 0.14 0.14 0.14 0.14 -1.33 0.14 -0.81 -1.33 -0.81 0.14 -0.81 0.14 0.14 -0.81 0.14 0.14 0.14 0.14 -0.81
84 -0.42 0.41 0.41 -0.42 0.41 -0.42 0.41 0.41 -0.42 -0.42 -0.42 0.41 0.41 -0.42 0.41 0.41 0.41 0.41 0.41 0.41
85 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
86 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
87 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
88 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.03 -0.03 -0.03 -0.30 -0.30 -0.03 -0.03 -0.30 -0.30 -0.30
89 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01
90 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
91 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
92 1.50 1.50 1.50 1.50 1.07 1.07 1.07 1.07 1.50 1.07 1.07 1.50 1.07 1.50 1.07 1.07 1.07 1.07 0.26 1.50
93 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
94 0.28 0.28 0.04 0.04 0.28 0.28 0.04 0.28 0.28 0.04 0.04 0.28 0.04 0.04 0.28 0.28 0.28 0.04 0.28 0.28
#Reported_Model_Average 0.534 0.569 0.520 0.513 0.534 0.504 0.496 0.516 0.510 0.544 0.556 0.528 0.543 0.512 0.464 0.549 0.505 0.519 0.552 0.513
#Overall_Average_Reported 0.524
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
2 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01
3 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.30 1.09 -0.30 1.09 1.09 1.09 1.09 1.09
4 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.08 0.47 0.47 0.47
5 0.93 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 0.81 0.93 0.81 0.81 0.81
6 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 0.17 0.34 0.34 0.34 0.34 0.34
7 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 -0.59 0.28 0.28 0.28 0.28 0.28
8 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
9 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83
10 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
11 0.41 0.51 0.51 0.41 0.51 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.51 0.51 0.41 0.51 0.51 0.41 0.51 0.51
12 0.36 0.36 0.36 0.36 0.36 0.14 0.36 0.36 0.14 -0.81 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.14
13 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.49 0.65 0.49 0.65 0.65 0.65 0.49 0.65 0.65
14 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
15 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
16 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
17 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 -0.92 0.00 -0.92 0.00 0.00 0.00
18 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
19 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 -0.68 0.41 0.41 0.41 0.41 0.41
20 0.71 0.71 0.71 0.71 1.18 1.18 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.18 0.71 1.18 0.71 1.18 1.18
21 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
22 0.59 0.59 0.59 0.59 0.14 0.59 0.59 0.59 -0.52 0.14 0.59 0.14 0.59 0.59 0.14 0.59 0.59 0.59 0.59 -0.52
23 0.59 -0.52 -0.52 0.59 -0.52 0.59 0.59 0.59 0.59 0.59 0.59 -0.52 -0.52 0.59 0.59 0.59 -0.52 0.59 0.59 0.59
24 -0.43 1.25 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 1.25 1.25 -0.43 1.25 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43
25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
26 0.47 0.47 0.08 0.47 0.47 0.08 -0.10 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
27 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 -1.54 0.55 0.55 0.55 0.55 0.55 0.55
28 0.41 0.41 0.41 0.41 0.41 -0.37 -0.37 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
29 0.37 0.37 -0.56 0.37 0.37 0.37 0.37 0.37 0.37 -0.56 0.37 -0.56 0.37 0.37 -0.56 0.37 0.37 -0.56 0.37 0.37
30 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65
31 0.71 0.71 0.71 0.24 0.24 0.71 0.24 0.71 0.24 0.71 0.71 0.71 0.71 0.71 0.24 0.71 0.24 0.71 0.71 0.71
32 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
33 0.51 0.51 0.23 0.51 0.23 0.51 0.51 0.23 0.51 0.23 0.23 0.51 0.51 0.51 0.23 0.23 0.23 0.51 0.23 0.23
38 0.52 0.10 0.52 0.10 0.10 0.10 0.10 0.10 0.52 0.52 0.52 0.10 0.10 0.10 0.52 0.52 0.10 0.10 0.10 0.10
39 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 0.36 -0.81 0.36 0.36 -0.81 -0.81 0.36 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81
40 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 0.35 0.35
41 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
42 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
43 0.37 0.37 -0.56 -0.56 0.37 -0.56 0.37 -0.56 0.37 0.37 0.37 0.37 0.37 -0.56 0.37 0.37 0.37 -0.56 0.37 0.37
44 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
45 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
46 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.61 -0.03 -0.61 -0.03 -0.61 -0.03 -0.03 -0.03 -0.03 -0.61 -0.03 -0.61
47 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
48 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
49 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
50 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
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 1.50 1.50
52 0.84 0.84 0.19 0.84 0.84 0.84 0.19 0.19 0.19 0.84 0.19 0.84 0.84 0.84 0.84 0.84 0.84 0.19 0.84 0.84
53 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
54 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
55 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
56 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07
57 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51
58 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 0.04 0.04
59 0.29 0.29 0.29 0.29 -0.33 0.29 -0.33 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 -0.33
60 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 -0.25 0.49 0.49
61 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51
62 1.04 0.71 1.04 0.71 0.71 1.04 1.04 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.04 1.04 1.04 1.04 0.71
63 0.28 0.28 0.28 0.04 0.28 0.28 0.04 0.28 0.28 0.04 0.28 0.04 0.04 0.04 0.28 0.04 0.28 0.28 0.28 0.04
64 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
65 0.47 0.47 0.47 0.47 0.47 0.47 0.08 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
66 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 0.47 0.47 -0.10 0.47 -0.10 -0.10 0.47 -0.10 0.47 0.47 0.47 0.47
67 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
68 0.34 0.34 0.34 0.34 0.34 0.34 -0.83 0.34 0.34 0.34 0.34 0.34 -1.97 0.34 -1.97 0.34 -2.63 0.34 0.34 0.34
69 -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 0.26 -0.35 -0.35 -0.35 0.09 -0.35
70 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
71 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
72 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
73 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
74 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
75 -0.30 1.09 1.09 -0.30 1.09 -0.30 -0.30 -0.30 -0.30 1.09 1.09 1.09 1.09 1.09 1.09 -0.30 1.09 1.09 -0.30 -0.30
76 1.18 1.18 1.18 1.18 1.18 1.18 1.18 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
77 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
78 -0.12 -0.12 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -0.12 0.10 0.10 0.10 0.10 0.10 0.10 0.10
83 -0.81 0.14 0.14 0.14 0.14 -1.33 0.14 -0.81 -1.33 -0.81 0.14 -0.81 0.14 0.14 -0.81 0.14 0.14 0.14 0.14 -0.81
84 -0.42 0.41 0.41 -0.42 0.41 -0.42 0.41 0.41 -0.42 -0.42 -0.42 0.41 0.41 -0.42 0.41 0.41 0.41 0.41 0.41 0.41
85 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
86 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
87 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
88 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.30 -0.03 -0.03 -0.03 -0.30 -0.30 -0.03 -0.03 -0.30 -0.30 -0.30
89 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01
90 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
91 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
92 1.50 1.50 1.50 1.50 1.07 1.07 1.07 1.07 1.50 1.07 1.07 1.50 1.07 1.50 1.07 1.07 1.07 1.07 0.26 1.50
93 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
94 0.28 0.28 0.04 0.04 0.28 0.28 0.04 0.28 0.28 0.04 0.04 0.28 0.04 0.04 0.28 0.28 0.28 0.04 0.28 0.28
#Reported_Model_Average 0.534 0.569 0.520 0.513 0.534 0.504 0.496 0.516 0.510 0.544 0.556 0.528 0.543 0.512 0.464 0.549 0.505 0.519 0.552 0.513
#Overall_Average_Reported 0.524
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
2.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
4.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0
5.000 1 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 1 1 1 1 0 0 0 2 0 0 0 0 0 0 1 1 1 0 0
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0
10.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0
12.000 0 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 3 1 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 1 1 1 1 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0
17.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20.000 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 0 0 0 0 0 0 0 0 0 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 2 0 0 0 0 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
29.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
30.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
31.000 0 0 0 0 0 0 1 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
38.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
39.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
40.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0
41.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
42.000 0 0 0 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 1 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 1 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 1 0 0 0 0 0 0 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 0 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 1 0
53.000 0 0 0 0 0 0 0 0 0 0 0 1 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 2 1 0 2 1 1 2 2 2 2 1 1 1 1 0 1 1 2 1 1
56.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
57.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
58.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59.000 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
60.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
61.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
66.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
68.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
69.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
70.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
71.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
73.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
74.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
75.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
76.000 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0
77.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
78.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0
83.000 0 0 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 1 0
85.000 0 0 0 0 0 0 2 0 0 2 0 4 0 0 0 0 0 0 0 0
86.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
87.000 1 1 0 2 1 2 1 1 1 2 1 1 1 1 0 1 1 1 0 1
88.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
89.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
90.000 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0
91.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
92.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
93.000 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
94.000 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.071 0.071 0.024 0.094 0.071 0.047 0.094 0.094 0.094 0.141 0.024 0.094 0.024 0.024 0.000 0.071 0.118 0.141 0.071 0.024
#Overall_Average_Reported 0.070
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 97 LEU C :A 97 LEU 2HD1 : -0.444: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.439: 0
: 1528:A 55 LEU 2HD2 :A 59 LEU 2HB : -0.435: 0
: 1528:A 46 ASP CB :A 5 ILE 2HD1 : -0.407: 0
#sum2 ::2.62 clashscore : 2.62 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171099 potential dots:10690.0 A^2:4 bumps:4 bumps B<40:465.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.476: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.435: 0
: 1528:A 12 LEU C :A 12 LEU 3HD2 : -0.431: 0
#sum2 ::1.96 clashscore : 1.96 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171043 potential dots:10690.0 A^2:3 bumps:3 bumps B<40:473.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.424: 0
#sum2 ::0.65 clashscore : 0.65 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171133 potential dots:10700.0 A^2:1 bumps:1 bumps B<40:494 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.440: 0
: 1528:A 42 LEU 1HD1 :A 55 LEU 1HD1 : -0.433: 0
: 1528:A 87 VAL 1HG1 :A 90 ILE HB : -0.404: 0
: 1528:A 81 SER 1HB :A 80 TYR O : -0.425: 0
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.409: 0
#sum2 ::3.27 clashscore : 3.27 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171096 potential dots:10690.0 A^2:5 bumps:5 bumps B<40:473 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 93 ILE 2HG2 :A 94 GLU 2HG : -0.452: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.423: 0
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.403: 0
#sum2 ::1.96 clashscore : 1.96 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170948 potential dots:10680.0 A^2:3 bumps:3 bumps B<40:525.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL 1HG1 :A 90 ILE HB : -0.461: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.416: 0
#sum2 ::1.31 clashscore : 1.31 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170815 potential dots:10680.0 A^2:2 bumps:2 bumps B<40:471 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 42 LEU 1HD1 :A 55 LEU 1HD1 : -0.455: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.413: 0
: 1528:A 33 ASP H :A 31 ARG 2HG : -0.446: 0
: 1528:A 85 ILE O :A 85 ILE 3HG2 : -0.405: 0
#sum2 ::2.62 clashscore : 2.62 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170935 potential dots:10680.0 A^2:4 bumps:4 bumps B<40:480.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 26 LYS 2HG :A 26 LYS O : -0.529: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.437: 0
: 1528:A 40 LYS 2HB :A 55 LEU 1HB : -0.422: 0
: 1528:A 10 PRO 2HB :A 78 GLN 1HB : -0.423: 0
: 1528:A 81 SER 1HB :A 80 TYR O : -0.406: 0
#sum2 ::3.27 clashscore : 3.27 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170894 potential dots:10680.0 A^2:5 bumps:5 bumps B<40:490.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.433: 0
: 1528:A 76 VAL 1HG2 :A 8 LEU 2HD2 : -0.401: 0
: 1528:A 42 LEU 1HD1 :A 55 LEU 1HD1 : -0.411: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.408: 0
#sum2 ::2.62 clashscore : 2.62 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170940 potential dots:10680.0 A^2:4 bumps:4 bumps B<40:492.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.459: 0
: 1528:A 42 LEU 1HD1 :A 55 LEU 1HD1 : -0.411: 0
: 1528:A 87 VAL 1HG1 :A 90 ILE HB : -0.406: 0
: 1528:A 12 LEU C :A 12 LEU 3HD2 : -0.433: 0
: 1528:A 85 ILE O :A 85 ILE 3HG2 : -0.414: 0
: 1528:A 20 VAL HA :A 44 LEU 3HD2 : -0.402: 0
#sum2 ::3.93 clashscore : 3.93 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170921 potential dots:10680.0 A^2:6 bumps:6 bumps B<40:474.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.467: 0
#sum2 ::0.65 clashscore : 0.65 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170987 potential dots:10690.0 A^2:1 bumps:1 bumps B<40:483.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.475: 0
: 1528:A 85 ILE O :A 85 ILE 3HG2 : -0.426: 0
: 1528:A 53 GLY 1HA :A 85 ILE 3HG2 : -0.402: 0
: 1528:A 85 ILE HB :A 76 VAL 2HG2 : -0.400: 0
: 1528:A 81 SER 1HB :A 80 TYR O : -0.423: 0
#sum2 ::3.27 clashscore : 3.27 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170941 potential dots:10680.0 A^2:5 bumps:5 bumps B<40:495.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.434: 0
#sum2 ::0.65 clashscore : 0.65 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171042 potential dots:10690.0 A^2:1 bumps:1 bumps B<40:532.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 97 LEU C :A 97 LEU 2HD1 : -0.442: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.441: 0
#sum2 ::1.31 clashscore : 1.31 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170995 potential dots:10690.0 A^2:2 bumps:2 bumps B<40:503.6 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::1528 atoms:1528 atoms B<40:171121 potential dots:10700.0 A^2:0 bumps:0 bumps B<40:481.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.450: 0
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.447: 0
: 1528:A 11 ASN 1HB :A 10 PRO O : -0.417: 0
#sum2 ::1.96 clashscore : 1.96 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:170862 potential dots:10680.0 A^2:3 bumps:3 bumps B<40:503.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 4 LYS 1HE :A 4 LYS HA : -0.625: 0
: 1528:A 4 LYS HA :A 4 LYS CE : -0.404: 0
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.431: 0
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.429: 0
: 1528:A 11 ASN 1HB :A 10 PRO O : -0.416: 0
#sum2 ::3.27 clashscore : 3.27 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171048 potential dots:10690.0 A^2:5 bumps:5 bumps B<40:514.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.508: 0
: 1528:A 40 LYS 2HB :A 55 LEU 1HB : -0.496: 0
: 1528:A 78 GLN 1HB :A 10 PRO 2HG : -0.449: 0
: 1528:A 16 ILE 1HG2 :A 8 LEU 1HD1 : -0.421: 0
: 1528:A 12 LEU C :A 12 LEU 3HD2 : -0.417: 0
: 1528:A 12 LEU 3HD1 :A 9 MET 1HG : -0.402: 0
#sum2 ::3.93 clashscore : 3.93 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171050 potential dots:10690.0 A^2:6 bumps:6 bumps B<40:529.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 84 GLU 1HG :A 52 ARG 1HB : -0.495: 0
: 1528:A 12 LEU 2HD2 :A 9 MET 1HG : -0.408: 0
: 1528:A 42 LEU 1HD1 :A 55 LEU 1HD1 : -0.407: 0
#sum2 ::1.96 clashscore : 1.96 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171102 potential dots:10690.0 A^2:3 bumps:3 bumps B<40:505.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1528:A 87 VAL HB :A 55 LEU 3HD2 : -0.423: 0
#sum2 ::0.65 clashscore : 0.65 clashscore B<40
#summary::1528 atoms:1528 atoms B<40:171026 potential dots:10690.0 A^2:1 bumps:1 bumps B<40:518.8 score
Output from PDB validation software
Summary from PDB validation
May. 10, 13:01:52 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
none
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.011 Angstroms
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.6 degrees.
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 2 1HD2
1 A ASN 2 2HD2
1 A ASN 11 1HD2
1 A ASN 11 2HD2
1 A ASN 17 1HD2
1 A ASN 17 2HD2
1 A GLN 38 1HE2
1 A GLN 38 2HE2
1 A ASN 57 1HD2
1 A ASN 57 2HD2
1 A GLN 78 1HE2
1 A GLN 78 2HE2
1 A ASN 89 1HD2
1 A ASN 89 2HD2
2 A ASN 2 1HD2
2 A ASN 2 2HD2
2 A ASN 11 1HD2
2 A ASN 11 2HD2
2 A ASN 17 1HD2
2 A ASN 17 2HD2
2 A GLN 38 1HE2
2 A GLN 38 2HE2
2 A ASN 57 1HD2
2 A ASN 57 2HD2
2 A GLN 78 1HE2
2 A GLN 78 2HE2
2 A ASN 89 1HD2
2 A ASN 89 2HD2
3 A ASN 2 1HD2
3 A ASN 2 2HD2
3 A ASN 11 1HD2
3 A ASN 11 2HD2
3 A ASN 17 1HD2
3 A ASN 17 2HD2
3 A GLN 38 1HE2
3 A GLN 38 2HE2
3 A ASN 57 1HD2
3 A ASN 57 2HD2
3 A GLN 78 1HE2
3 A GLN 78 2HE2
3 A ASN 89 1HD2
3 A ASN 89 2HD2
4 A ASN 2 1HD2
4 A ASN 2 2HD2
4 A ASN 11 1HD2
4 A ASN 11 2HD2
4 A ASN 17 1HD2
4 A ASN 17 2HD2
4 A GLN 38 1HE2
4 A GLN 38 2HE2
4 A ASN 57 1HD2
4 A ASN 57 2HD2
4 A GLN 78 1HE2
4 A GLN 78 2HE2
4 A ASN 89 1HD2
4 A ASN 89 2HD2
5 A ASN 2 1HD2
5 A ASN 2 2HD2
5 A ASN 11 1HD2
5 A ASN 11 2HD2
5 A ASN 17 1HD2
5 A ASN 17 2HD2
5 A GLN 38 1HE2
5 A GLN 38 2HE2
5 A ASN 57 1HD2
5 A ASN 57 2HD2
5 A GLN 78 1HE2
5 A GLN 78 2HE2
5 A ASN 89 1HD2
5 A ASN 89 2HD2
6 A ASN 2 1HD2
6 A ASN 2 2HD2
6 A ASN 11 1HD2
6 A ASN 11 2HD2
6 A ASN 17 1HD2
6 A ASN 17 2HD2
6 A GLN 38 1HE2
6 A GLN 38 2HE2
6 A ASN 57 1HD2
6 A ASN 57 2HD2
6 A GLN 78 1HE2
6 A GLN 78 2HE2
6 A ASN 89 1HD2
6 A ASN 89 2HD2
7 A ASN 2 1HD2
7 A ASN 2 2HD2
7 A ASN 11 1HD2
7 A ASN 11 2HD2
7 A ASN 17 1HD2
7 A ASN 17 2HD2
7 A GLN 38 1HE2
7 A GLN 38 2HE2
7 A ASN 57 1HD2
7 A ASN 57 2HD2
7 A GLN 78 1HE2
7 A GLN 78 2HE2
7 A ASN 89 1HD2
7 A ASN 89 2HD2
8 A ASN 2 1HD2
8 A ASN 2 2HD2
8 A ASN 11 1HD2
8 A ASN 11 2HD2
8 A ASN 17 1HD2
8 A ASN 17 2HD2
8 A GLN 38 1HE2
8 A GLN 38 2HE2
8 A ASN 57 1HD2
8 A ASN 57 2HD2
8 A GLN 78 1HE2
8 A GLN 78 2HE2
8 A ASN 89 1HD2
8 A ASN 89 2HD2
9 A ASN 2 1HD2
9 A ASN 2 2HD2
9 A ASN 11 1HD2
9 A ASN 11 2HD2
9 A ASN 17 1HD2
9 A ASN 17 2HD2
9 A GLN 38 1HE2
9 A GLN 38 2HE2
9 A ASN 57 1HD2
9 A ASN 57 2HD2
9 A GLN 78 1HE2
9 A GLN 78 2HE2
9 A ASN 89 1HD2
9 A ASN 89 2HD2
10 A ASN 2 1HD2
10 A ASN 2 2HD2
10 A ASN 11 1HD2
10 A ASN 11 2HD2
10 A ASN 17 1HD2
10 A ASN 17 2HD2
10 A GLN 38 1HE2
10 A GLN 38 2HE2
10 A ASN 57 1HD2
10 A ASN 57 2HD2
10 A GLN 78 1HE2
10 A GLN 78 2HE2
10 A ASN 89 1HD2
10 A ASN 89 2HD2
11 A ASN 2 1HD2
11 A ASN 2 2HD2
11 A ASN 11 1HD2
11 A ASN 11 2HD2
11 A ASN 17 1HD2
11 A ASN 17 2HD2
11 A GLN 38 1HE2
11 A GLN 38 2HE2
11 A ASN 57 1HD2
11 A ASN 57 2HD2
11 A GLN 78 1HE2
11 A GLN 78 2HE2
11 A ASN 89 1HD2
11 A ASN 89 2HD2
12 A ASN 2 1HD2
12 A ASN 2 2HD2
12 A ASN 11 1HD2
12 A ASN 11 2HD2
12 A ASN 17 1HD2
12 A ASN 17 2HD2
12 A GLN 38 1HE2
12 A GLN 38 2HE2
12 A ASN 57 1HD2
12 A ASN 57 2HD2
12 A GLN 78 1HE2
12 A GLN 78 2HE2
12 A ASN 89 1HD2
12 A ASN 89 2HD2
13 A ASN 2 1HD2
13 A ASN 2 2HD2
13 A ASN 11 1HD2
13 A ASN 11 2HD2
13 A ASN 17 1HD2
13 A ASN 17 2HD2
13 A GLN 38 1HE2
13 A GLN 38 2HE2
13 A ASN 57 1HD2
13 A ASN 57 2HD2
13 A GLN 78 1HE2
13 A GLN 78 2HE2
13 A ASN 89 1HD2
13 A ASN 89 2HD2
14 A ASN 2 1HD2
14 A ASN 2 2HD2
14 A ASN 11 1HD2
14 A ASN 11 2HD2
14 A ASN 17 1HD2
14 A ASN 17 2HD2
14 A GLN 38 1HE2
14 A GLN 38 2HE2
14 A ASN 57 1HD2
14 A ASN 57 2HD2
14 A GLN 78 1HE2
14 A GLN 78 2HE2
14 A ASN 89 1HD2
14 A ASN 89 2HD2
15 A ASN 2 1HD2
15 A ASN 2 2HD2
15 A ASN 11 1HD2
15 A ASN 11 2HD2
15 A ASN 17 1HD2
15 A ASN 17 2HD2
15 A GLN 38 1HE2
15 A GLN 38 2HE2
15 A ASN 57 1HD2
15 A ASN 57 2HD2
15 A GLN 78 1HE2
15 A GLN 78 2HE2
15 A ASN 89 1HD2
15 A ASN 89 2HD2
16 A ASN 2 1HD2
16 A ASN 2 2HD2
16 A ASN 11 1HD2
16 A ASN 11 2HD2
16 A ASN 17 1HD2
16 A ASN 17 2HD2
16 A GLN 38 1HE2
16 A GLN 38 2HE2
16 A ASN 57 1HD2
16 A ASN 57 2HD2
16 A GLN 78 1HE2
16 A GLN 78 2HE2
16 A ASN 89 1HD2
16 A ASN 89 2HD2
17 A ASN 2 1HD2
17 A ASN 2 2HD2
17 A ASN 11 1HD2
17 A ASN 11 2HD2
17 A ASN 17 1HD2
17 A ASN 17 2HD2
17 A GLN 38 1HE2
17 A GLN 38 2HE2
17 A ASN 57 1HD2
17 A ASN 57 2HD2
17 A GLN 78 1HE2
17 A GLN 78 2HE2
17 A ASN 89 1HD2
17 A ASN 89 2HD2
18 A ASN 2 1HD2
18 A ASN 2 2HD2
18 A ASN 11 1HD2
18 A ASN 11 2HD2
18 A ASN 17 1HD2
18 A ASN 17 2HD2
18 A GLN 38 1HE2
18 A GLN 38 2HE2
18 A ASN 57 1HD2
18 A ASN 57 2HD2
18 A GLN 78 1HE2
18 A GLN 78 2HE2
18 A ASN 89 1HD2
18 A ASN 89 2HD2
19 A ASN 2 1HD2
19 A ASN 2 2HD2
19 A ASN 11 1HD2
19 A ASN 11 2HD2
19 A ASN 17 1HD2
19 A ASN 17 2HD2
19 A GLN 38 1HE2
19 A GLN 38 2HE2
19 A ASN 57 1HD2
19 A ASN 57 2HD2
19 A GLN 78 1HE2
19 A GLN 78 2HE2
19 A ASN 89 1HD2
19 A ASN 89 2HD2
20 A ASN 2 1HD2
20 A ASN 2 2HD2
20 A ASN 11 1HD2
20 A ASN 11 2HD2
20 A ASN 17 1HD2
20 A ASN 17 2HD2
20 A GLN 38 1HE2
20 A GLN 38 2HE2
20 A ASN 57 1HD2
20 A ASN 57 2HD2
20 A GLN 78 1HE2
20 A GLN 78 2HE2
20 A ASN 89 1HD2
20 A ASN 89 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 7) HE2
GLU( 1 A 19) HE2
GLU( 1 A 28) HE2
ASP( 1 A 33) HD2
ASP( 1 A 46) HD2
ASP( 1 A 47) HD2
GLU( 1 A 58) HE2
ASP( 1 A 61) HD2
GLU( 1 A 63) HE2
ASP( 1 A 68) HD2
GLU( 1 A 71) HE2
GLU( 1 A 84) HE2
ASP( 1 A 88) HD2
GLU( 1 A 94) HE2
GLU( 1 A 98) HE2
GLU( 2 A 7) HE2
GLU( 2 A 19) HE2
GLU( 2 A 28) HE2
ASP( 2 A 33) HD2
ASP( 2 A 46) HD2
ASP( 2 A 47) HD2
GLU( 2 A 58) HE2
ASP( 2 A 61) HD2
GLU( 2 A 63) HE2
ASP( 2 A 68) HD2
GLU( 2 A 71) HE2
GLU( 2 A 84) HE2
ASP( 2 A 88) HD2
GLU( 2 A 94) HE2
GLU( 2 A 98) HE2
GLU( 3 A 7) HE2
GLU( 3 A 19) HE2
GLU( 3 A 28) HE2
ASP( 3 A 33) HD2
ASP( 3 A 46) HD2
ASP( 3 A 47) HD2
GLU( 3 A 58) HE2
ASP( 3 A 61) HD2
GLU( 3 A 63) HE2
ASP( 3 A 68) HD2
GLU( 3 A 71) HE2
GLU( 3 A 84) HE2
ASP( 3 A 88) HD2
GLU( 3 A 94) HE2
GLU( 3 A 98) HE2
GLU( 4 A 7) HE2
GLU( 4 A 19) HE2
GLU( 4 A 28) HE2
ASP( 4 A 33) HD2
ASP( 4 A 46) HD2
ASP( 4 A 47) HD2
GLU( 4 A 58) HE2
ASP( 4 A 61) HD2
GLU( 4 A 63) HE2
ASP( 4 A 68) HD2
GLU( 4 A 71) HE2
GLU( 4 A 84) HE2
ASP( 4 A 88) HD2
GLU( 4 A 94) HE2
GLU( 4 A 98) HE2
GLU( 5 A 7) HE2
GLU( 5 A 19) HE2
GLU( 5 A 28) HE2
ASP( 5 A 33) HD2
ASP( 5 A 46) HD2
ASP( 5 A 47) HD2
GLU( 5 A 58) HE2
ASP( 5 A 61) HD2
GLU( 5 A 63) HE2
ASP( 5 A 68) HD2
GLU( 5 A 71) HE2
GLU( 5 A 84) HE2
ASP( 5 A 88) HD2
GLU( 5 A 94) HE2
GLU( 5 A 98) HE2
GLU( 6 A 7) HE2
GLU( 6 A 19) HE2
GLU( 6 A 28) HE2
ASP( 6 A 33) HD2
ASP( 6 A 46) HD2
ASP( 6 A 47) HD2
GLU( 6 A 58) HE2
ASP( 6 A 61) HD2
GLU( 6 A 63) HE2
ASP( 6 A 68) HD2
GLU( 6 A 71) HE2
GLU( 6 A 84) HE2
ASP( 6 A 88) HD2
GLU( 6 A 94) HE2
GLU( 6 A 98) HE2
GLU( 7 A 7) HE2
GLU( 7 A 19) HE2
GLU( 7 A 28) HE2
ASP( 7 A 33) HD2
ASP( 7 A 46) HD2
ASP( 7 A 47) HD2
GLU( 7 A 58) HE2
ASP( 7 A 61) HD2
GLU( 7 A 63) HE2
ASP( 7 A 68) HD2
GLU( 7 A 71) HE2
GLU( 7 A 84) HE2
ASP( 7 A 88) HD2
GLU( 7 A 94) HE2
GLU( 7 A 98) HE2
GLU( 8 A 7) HE2
GLU( 8 A 19) HE2
GLU( 8 A 28) HE2
ASP( 8 A 33) HD2
ASP( 8 A 46) HD2
ASP( 8 A 47) HD2
GLU( 8 A 58) HE2
ASP( 8 A 61) HD2
GLU( 8 A 63) HE2
ASP( 8 A 68) HD2
GLU( 8 A 71) HE2
GLU( 8 A 84) HE2
ASP( 8 A 88) HD2
GLU( 8 A 94) HE2
GLU( 8 A 98) HE2
GLU( 9 A 7) HE2
GLU( 9 A 19) HE2
GLU( 9 A 28) HE2
ASP( 9 A 33) HD2
ASP( 9 A 46) HD2
ASP( 9 A 47) HD2
GLU( 9 A 58) HE2
ASP( 9 A 61) HD2
GLU( 9 A 63) HE2
ASP( 9 A 68) HD2
GLU( 9 A 71) HE2
GLU( 9 A 84) HE2
ASP( 9 A 88) HD2
GLU( 9 A 94) HE2
GLU( 9 A 98) HE2
GLU( 10 A 7) HE2
GLU( 10 A 19) HE2
GLU( 10 A 28) HE2
ASP( 10 A 33) HD2
ASP( 10 A 46) HD2
ASP( 10 A 47) HD2
GLU( 10 A 58) HE2
ASP( 10 A 61) HD2
GLU( 10 A 63) HE2
ASP( 10 A 68) HD2
GLU( 10 A 71) HE2
GLU( 10 A 84) HE2
ASP( 10 A 88) HD2
GLU( 10 A 94) HE2
GLU( 10 A 98) HE2
GLU( 11 A 7) HE2
GLU( 11 A 19) HE2
GLU( 11 A 28) HE2
ASP( 11 A 33) HD2
ASP( 11 A 46) HD2
ASP( 11 A 47) HD2
GLU( 11 A 58) HE2
ASP( 11 A 61) HD2
GLU( 11 A 63) HE2
ASP( 11 A 68) HD2
GLU( 11 A 71) HE2
GLU( 11 A 84) HE2
ASP( 11 A 88) HD2
GLU( 11 A 94) HE2
GLU( 11 A 98) HE2
GLU( 12 A 7) HE2
GLU( 12 A 19) HE2
GLU( 12 A 28) HE2
ASP( 12 A 33) HD2
ASP( 12 A 46) HD2
ASP( 12 A 47) HD2
GLU( 12 A 58) HE2
ASP( 12 A 61) HD2
GLU( 12 A 63) HE2
ASP( 12 A 68) HD2
GLU( 12 A 71) HE2
GLU( 12 A 84) HE2
ASP( 12 A 88) HD2
GLU( 12 A 94) HE2
GLU( 12 A 98) HE2
GLU( 13 A 7) HE2
GLU( 13 A 19) HE2
GLU( 13 A 28) HE2
ASP( 13 A 33) HD2
ASP( 13 A 46) HD2
ASP( 13 A 47) HD2
GLU( 13 A 58) HE2
ASP( 13 A 61) HD2
GLU( 13 A 63) HE2
ASP( 13 A 68) HD2
GLU( 13 A 71) HE2
GLU( 13 A 84) HE2
ASP( 13 A 88) HD2
GLU( 13 A 94) HE2
GLU( 13 A 98) HE2
GLU( 14 A 7) HE2
GLU( 14 A 19) HE2
GLU( 14 A 28) HE2
ASP( 14 A 33) HD2
ASP( 14 A 46) HD2
ASP( 14 A 47) HD2
GLU( 14 A 58) HE2
ASP( 14 A 61) HD2
GLU( 14 A 63) HE2
ASP( 14 A 68) HD2
GLU( 14 A 71) HE2
GLU( 14 A 84) HE2
ASP( 14 A 88) HD2
GLU( 14 A 94) HE2
GLU( 14 A 98) HE2
GLU( 15 A 7) HE2
GLU( 15 A 19) HE2
GLU( 15 A 28) HE2
ASP( 15 A 33) HD2
ASP( 15 A 46) HD2
ASP( 15 A 47) HD2
GLU( 15 A 58) HE2
ASP( 15 A 61) HD2
GLU( 15 A 63) HE2
ASP( 15 A 68) HD2
GLU( 15 A 71) HE2
GLU( 15 A 84) HE2
ASP( 15 A 88) HD2
GLU( 15 A 94) HE2
GLU( 15 A 98) HE2
GLU( 16 A 7) HE2
GLU( 16 A 19) HE2
GLU( 16 A 28) HE2
ASP( 16 A 33) HD2
ASP( 16 A 46) HD2
ASP( 16 A 47) HD2
GLU( 16 A 58) HE2
ASP( 16 A 61) HD2
GLU( 16 A 63) HE2
ASP( 16 A 68) HD2
GLU( 16 A 71) HE2
GLU( 16 A 84) HE2
ASP( 16 A 88) HD2
GLU( 16 A 94) HE2
GLU( 16 A 98) HE2
GLU( 17 A 7) HE2
GLU( 17 A 19) HE2
GLU( 17 A 28) HE2
ASP( 17 A 33) HD2
ASP( 17 A 46) HD2
ASP( 17 A 47) HD2
GLU( 17 A 58) HE2
ASP( 17 A 61) HD2
GLU( 17 A 63) HE2
ASP( 17 A 68) HD2
GLU( 17 A 71) HE2
GLU( 17 A 84) HE2
ASP( 17 A 88) HD2
GLU( 17 A 94) HE2
GLU( 17 A 98) HE2
GLU( 18 A 7) HE2
GLU( 18 A 19) HE2
GLU( 18 A 28) HE2
ASP( 18 A 33) HD2
ASP( 18 A 46) HD2
ASP( 18 A 47) HD2
GLU( 18 A 58) HE2
ASP( 18 A 61) HD2
GLU( 18 A 63) HE2
ASP( 18 A 68) HD2
GLU( 18 A 71) HE2
GLU( 18 A 84) HE2
ASP( 18 A 88) HD2
GLU( 18 A 94) HE2
GLU( 18 A 98) HE2
GLU( 19 A 7) HE2
GLU( 19 A 19) HE2
GLU( 19 A 28) HE2
ASP( 19 A 33) HD2
ASP( 19 A 46) HD2
ASP( 19 A 47) HD2
GLU( 19 A 58) HE2
ASP( 19 A 61) HD2
GLU( 19 A 63) HE2
ASP( 19 A 68) HD2
GLU( 19 A 71) HE2
GLU( 19 A 84) HE2
ASP( 19 A 88) HD2
GLU( 19 A 94) HE2
GLU( 19 A 98) HE2
GLU( 20 A 7) HE2
GLU( 20 A 19) HE2
GLU( 20 A 28) HE2
ASP( 20 A 33) HD2
ASP( 20 A 46) HD2
ASP( 20 A 47) HD2
GLU( 20 A 58) HE2
ASP( 20 A 61) HD2
GLU( 20 A 63) HE2
ASP( 20 A 68) HD2
GLU( 20 A 71) HE2
GLU( 20 A 84) HE2
ASP( 20 A 88) HD2
GLU( 20 A 94) HE2
GLU( 20 A 98) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 98) O2
GLU( 2 A 98) O2
GLU( 3 A 98) O2
GLU( 4 A 98) O2
GLU( 5 A 98) O2
GLU( 6 A 98) O2
GLU( 7 A 98) O2
GLU( 8 A 98) O2
GLU( 9 A 98) O2
GLU( 10 A 98) O2
GLU( 11 A 98) O2
GLU( 12 A 98) O2
GLU( 13 A 98) O2
GLU( 14 A 98) O2
GLU( 15 A 98) O2
GLU( 16 A 98) O2
GLU( 17 A 98) O2
GLU( 18 A 98) O2
GLU( 19 A 98) O2
GLU( 20 A 98) O2
MRR110B_R3Cons_em_bcr3.pdb: Missing KEYWDS records
MRR110B_R3Cons_em_bcr3.pdb: Missing TITLE record