Detailed results of HR4694F_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 1755
# INTRA-RESIDUE RESTRAINTS (I=J) : 455
# SEQUENTIAL RESTRAINTS (I-J)=1 : 498
# BACKBONE-BACKBONE : 108
# BACKBONE-SIDE CHAIN : 104
# SIDE CHAIN-SIDE CHAIN : 286
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 256
# BACKBONE-BACKBONE : 56
# BACKBONE-SIDE CHAIN : 55
# SIDE CHAIN-SIDE CHAIN : 145
# LONG RANGE RESTRAINTS (I-J)>=5 : 546
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 1755
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
HIS 1 0 0.0 0.0 0.0 0.0 0.0
MET 2 4 2.5 2.5 0.0 0.0 0.0
PRO 3 0 3.5 3.5 0.0 0.0 0.0
LYS 4 12 3.0 3.0 0.0 0.0 0.0
SER 5 1 3.5 3.5 0.0 0.0 0.0
PRO 6 0 4.0 4.0 0.0 0.0 0.0
GLN 7 6 5.5 5.5 0.0 0.0 0.0
LYS 8 9 9.5 8.5 1.0 0.0 0.0
PRO 9 0 15.0 7.5 0.0 7.5 0.0
ILE 10 9 20.0 6.5 4.0 9.5 0.0
VAL 11 5 24.0 7.0 0.0 17.0 0.0
ARG 12 12 20.5 5.5 3.0 12.0 0.0
VAL 13 5 19.0 5.5 1.5 12.0 0.0
PHE 14 3 17.5 6.0 0.0 11.5 0.0
LEU 15 7 26.5 7.5 9.5 9.5 0.0
PRO 16 0 13.0 4.0 0.5 8.5 0.0
ASN 17 6 4.0 2.5 1.5 0.0 0.0
LYS 18 14 4.0 3.5 0.5 0.0 0.0
GLN 19 11 13.5 4.0 9.5 0.0 0.0
ARG 20 6 13.0 9.0 0.0 4.0 0.0
THR 21 2 16.5 9.0 0.0 7.5 0.0
VAL 22 5 14.5 6.5 0.0 8.0 0.0
VAL 23 3 18.0 8.5 0.5 9.0 0.0
PRO 24 0 11.5 8.0 0.0 3.5 0.0
ALA 25 1 24.0 6.5 0.5 17.0 0.0
ARG 26 12 19.5 9.0 6.0 4.5 0.0
CYS 27 3 15.5 9.5 1.5 4.5 0.0
GLY 28 0 7.0 6.0 0.0 1.0 0.0
VAL 29 4 20.5 5.0 11.0 4.5 0.0
THR 30 2 17.0 4.5 5.0 7.5 0.0
VAL 31 5 24.0 4.0 4.5 15.5 0.0
ARG 32 14 19.5 5.0 3.5 11.0 0.0
ASP 33 3 16.0 4.5 11.5 0.0 0.0
SER 34 3 19.5 5.0 6.0 8.5 0.0
LEU 35 12 16.5 5.0 7.5 4.0 0.0
LYS 36 20 13.0 4.0 9.0 0.0 0.0
LYS 37 12 12.5 6.0 6.5 0.0 0.0
ALA 38 1 16.5 6.0 8.0 2.5 0.0
LEU 39 9 27.5 5.0 7.0 15.5 0.0
MET 40 6 12.5 5.0 7.5 0.0 0.0
MET 41 2 12.5 7.0 5.5 0.0 0.0
ARG 42 12 17.5 8.0 8.0 1.5 0.0
GLY 43 0 5.0 3.5 1.5 0.0 0.0
LEU 44 10 17.5 4.0 4.5 9.0 0.0
ILE 45 9 21.5 7.5 13.0 1.0 0.0
PRO 46 0 19.0 8.5 2.5 8.0 0.0
GLU 47 6 12.0 5.0 6.0 1.0 0.0
CYS 48 3 12.0 2.0 9.0 1.0 0.0
CYS 49 1 27.0 5.0 3.5 18.5 0.0
ALA 50 1 16.5 6.5 1.5 8.5 0.0
VAL 51 5 27.0 6.0 0.0 21.0 0.0
TYR 52 3 31.0 6.0 4.5 20.5 0.0
ARG 53 7 21.0 7.0 0.0 14.0 0.0
ILE 54 9 25.5 8.0 6.5 11.0 0.0
GLN 55 8 12.5 9.5 2.5 0.5 0.0
ASP 56 0 11.0 8.5 2.5 0.0 0.0
GLY 57 0 6.5 3.5 3.0 0.0 0.0
GLU 58 9 10.5 6.0 4.5 0.0 0.0
LYS 59 16 21.0 8.0 0.5 12.5 0.0
LYS 60 13 16.0 9.5 0.5 6.0 0.0
PRO 61 0 13.5 10.5 0.0 3.0 0.0
ILE 62 7 24.5 6.0 2.0 16.5 0.0
GLY 63 0 6.5 4.5 2.0 0.0 0.0
TRP 64 9 37.5 3.5 1.5 32.5 0.0
ASP 65 3 8.0 4.0 1.0 3.0 0.0
THR 66 3 17.0 5.5 7.0 4.5 0.0
ASP 67 2 13.0 5.5 4.0 3.5 0.0
ILE 68 9 36.5 7.5 3.5 25.5 0.0
SER 69 1 15.5 5.5 3.0 7.0 0.0
TRP 70 7 12.5 4.5 8.0 0.0 0.0
LEU 71 11 18.0 7.0 5.0 6.0 0.0
THR 72 3 20.0 7.5 4.5 8.0 0.0
GLY 73 0 9.0 5.5 0.0 3.5 0.0
GLU 74 2 10.5 4.0 5.0 1.5 0.0
GLU 75 4 19.0 8.0 0.0 11.0 0.0
LEU 76 9 28.0 8.5 0.5 19.0 0.0
HIS 77 2 15.5 5.0 0.0 10.5 0.0
VAL 78 5 21.0 3.5 0.0 17.5 0.0
GLU 79 3 13.5 5.5 0.0 8.0 0.0
VAL 80 4 13.0 6.5 1.0 5.5 0.0
LEU 81 10 15.0 4.5 0.0 10.5 0.0
GLU 82 7 5.5 4.5 1.0 0.0 0.0
ASN 83 4 6.5 6.0 0.5 0.0 0.0
VAL 84 4 7.5 7.0 0.5 0.0 0.0
PRO 85 0 6.0 6.0 0.0 0.0 0.0
LEU 86 5 2.0 2.0 0.0 0.0 0.0
# TOTAL 455 1300.0 498.0 256.0 546.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 1755.0
List of conformationally-resticting NOE constraints
assign ((resid 44 and name HA )) ( (resid 45 and name HN )) 3.26 1.46 0.33
assign ((resid 13 and name HN )) ( (resid 22 and name HA )) 3.86 2.06 0.39
assign ((resid 78 and name HA )) ( (resid 79 and name HN )) 3.01 1.21 0.30
assign ((resid 11 and name HA )) ( (resid 73 and name HN )) 3.80 2.00 0.38
assign ((resid 10 and name HB )) ( (resid 11 and name HN )) 3.23 1.43 0.32
assign ((resid 11 and name HN )) ( (resid 11 and name HB )) 3.61 1.81 0.36
assign ((resid 13 and name HN )) ( (resid 13 and name HB )) 3.26 1.46 0.33
assign ((resid 22 and name HN )) ( (resid 22 and name HB )) 3.40 1.60 0.34
assign ((resid 25 and name HN )) ( (resid 25 and name HB* )) 3.26 1.46 0.33
assign ((resid 29 and name HN )) ( (resid 29 and name HB )) 3.35 1.55 0.34
assign ((resid 31 and name HN )) ( (resid 31 and name HB )) 3.62 1.82 0.36
assign ((resid 38 and name HN )) ( (resid 38 and name HB* )) 2.95 1.15 0.30
assign ((resid 50 and name HN )) ( (resid 50 and name HB* )) 3.27 1.47 0.33
assign ((resid 51 and name HN )) ( (resid 51 and name HB )) 3.61 1.81 0.36
assign ((resid 54 and name HN )) ( (resid 54 and name HB )) 3.90 2.10 0.39
assign ((resid 62 and name HN )) ( (resid 62 and name HB )) 3.38 1.58 0.34
assign ((resid 66 and name HN )) ( (resid 66 and name HB )) 3.45 1.65 0.34
assign ((resid 72 and name HN )) ( (resid 72 and name HB )) 3.31 1.51 0.33
assign ((resid 78 and name HN )) ( (resid 78 and name HB )) 3.53 1.73 0.35
assign ((resid 80 and name HN )) ( (resid 80 and name HB )) 3.03 1.23 0.30
assign ((resid 4 and name HN )) ( (resid 4 and name HB2 )) 3.69 1.89 0.37
assign ((resid 7 and name HN )) ( (resid 7 and name HB2 )) 3.75 1.95 0.38
assign ((resid 19 and name HN )) ( (resid 19 and name HB2 )) 3.86 2.06 0.39
assign ((resid 27 and name HN )) ( (resid 27 and name HB2 )) 3.30 1.50 0.33
assign ((resid 32 and name HN )) ( (resid 32 and name HB1 )) 3.75 1.95 0.38
assign ((resid 33 and name HN )) ( (resid 33 and name HB2 )) 3.65 1.85 0.37
assign ((resid 34 and name HN )) ( (resid 34 and name HB2 )) 3.73 1.93 0.37
assign ((resid 35 and name HN )) ( (resid 35 and name HB1 )) 3.62 1.82 0.36
assign ((resid 36 and name HN )) ( (resid 36 and name HB2 )) 3.64 1.84 0.36
assign ((resid 38 and name HB* )) ( (resid 39 and name HN )) 3.24 1.44 0.32
assign ((resid 40 and name HN )) ( (resid 40 and name HB2 )) 3.53 1.73 0.35
assign ((resid 40 and name HN )) ( (resid 40 and name HB1 )) 3.53 1.73 0.35
assign ((resid 42 and name HN )) ( (resid 42 and name HB1 )) 3.61 1.81 0.36
assign ((resid 44 and name HN )) ( (resid 44 and name HB2 )) 3.84 2.04 0.38
assign ((resid 48 and name HN )) ( (resid 48 and name HB2 )) 3.71 1.91 0.37
assign ((resid 55 and name HN )) ( (resid 55 and name HB2 )) 3.70 1.90 0.37
assign ((resid 58 and name HN )) ( (resid 58 and name HB2 )) 3.90 2.10 0.39
assign ((resid 59 and name HN )) ( (resid 59 and name HB2 )) 3.59 1.79 0.36
assign ((resid 64 and name HN )) ( (resid 64 and name HB2 )) 3.74 1.94 0.37
assign ((resid 65 and name HN )) ( (resid 65 and name HB2 )) 3.71 1.91 0.37
assign ((resid 67 and name HN )) ( (resid 67 and name HB1 )) 3.57 1.77 0.36
assign ((resid 70 and name HN )) ( (resid 70 and name HB2 )) 3.70 1.90 0.37
assign ((resid 71 and name HN )) ( (resid 71 and name HB2 )) 3.83 2.03 0.38
assign ((resid 81 and name HN )) ( (resid 81 and name HB2 )) 3.52 1.72 0.35
assign ((resid 82 and name HN )) ( (resid 82 and name HB2 )) 3.81 2.01 0.38
assign ((resid 83 and name HN )) ( (resid 83 and name HB2 )) 3.89 2.09 0.39
assign ((resid 4 and name HN )) ( (resid 4 and name HB1 )) 3.69 1.89 0.37
assign ((resid 7 and name HN )) ( (resid 7 and name HB1 )) 3.75 1.95 0.38
assign ((resid 12 and name HN )) ( (resid 12 and name HB2 )) 3.28 1.48 0.33
assign ((resid 19 and name HN )) ( (resid 19 and name HB1 )) 3.86 2.06 0.39
assign ((resid 27 and name HN )) ( (resid 27 and name HB1 )) 3.30 1.50 0.33
assign ((resid 32 and name HN )) ( (resid 32 and name HB2 )) 3.73 1.93 0.37
assign ((resid 33 and name HN )) ( (resid 33 and name HB1 )) 3.65 1.85 0.37
assign ((resid 34 and name HN )) ( (resid 34 and name HB1 )) 3.73 1.93 0.37
assign ((resid 35 and name HN )) ( (resid 35 and name HB2 )) 3.63 1.83 0.36
assign ((resid 36 and name HN )) ( (resid 36 and name HB1 )) 3.19 1.39 0.32
assign ((resid 39 and name HN )) ( (resid 39 and name HB2 )) 3.41 1.61 0.34
assign ((resid 42 and name HN )) ( (resid 42 and name HB2 )) 3.57 1.77 0.36
assign ((resid 44 and name HN )) ( (resid 44 and name HB1 )) 3.84 2.04 0.38
assign ((resid 45 and name HB )) ( (resid 47 and name HN )) 3.22 1.42 0.32
assign ((resid 48 and name HN )) ( (resid 48 and name HB1 )) 3.71 1.91 0.37
assign ((resid 55 and name HN )) ( (resid 55 and name HB1 )) 3.70 1.90 0.37
assign ((resid 58 and name HN )) ( (resid 58 and name HB1 )) 3.90 2.10 0.39
assign ((resid 59 and name HN )) ( (resid 59 and name HB1 )) 3.59 1.79 0.36
assign ((resid 64 and name HN )) ( (resid 64 and name HB1 )) 3.74 1.94 0.37
assign ((resid 65 and name HN )) ( (resid 65 and name HB1 )) 3.71 1.91 0.37
assign ((resid 67 and name HN )) ( (resid 67 and name HB2 )) 3.52 1.72 0.35
assign ((resid 70 and name HN )) ( (resid 70 and name HB1 )) 3.70 1.90 0.37
assign ((resid 71 and name HN )) ( (resid 71 and name HB1 )) 3.83 2.03 0.38
assign ((resid 76 and name HN )) ( (resid 76 and name HB2 )) 3.67 1.87 0.37
assign ((resid 76 and name HN )) ( (resid 76 and name HG )) 4.03 2.23 0.40
assign ((resid 82 and name HN )) ( (resid 82 and name HB1 )) 3.81 2.01 0.38
assign ((resid 83 and name HN )) ( (resid 83 and name HB1 )) 3.89 2.09 0.39
assign ((resid 10 and name HN )) ( (resid 11 and name HN )) 4.44 2.64 0.44
assign ((resid 11 and name HN )) ( (resid 12 and name HN )) 4.88 3.08 0.49
assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 4.61 2.81 0.46
assign ((resid 14 and name HN )) ( (resid 15 and name HN )) 4.94 3.14 0.49
assign ((resid 18 and name HN )) ( (resid 19 and name HN )) 3.59 1.79 0.36
assign ((resid 19 and name HN )) ( (resid 20 and name HN )) 4.59 2.79 0.46
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 4.64 2.84 0.46
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 4.62 2.82 0.46
assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 3.48 1.68 0.35
assign ((resid 29 and name HN )) ( (resid 30 and name HN )) 4.64 2.84 0.46
assign ((resid 31 and name HN )) ( (resid 32 and name HN )) 3.28 1.48 0.33
assign ((resid 32 and name HN )) ( (resid 33 and name HN )) 3.89 2.09 0.39
assign ((resid 35 and name HN )) ( (resid 36 and name HN )) 3.31 1.51 0.33
assign ((resid 39 and name HN )) ( (resid 40 and name HN )) 3.35 1.55 0.34
assign ((resid 40 and name HN )) ( (resid 41 and name HN )) 3.50 1.70 0.35
assign ((resid 41 and name HN )) ( (resid 42 and name HN )) 3.52 1.72 0.35
assign ((resid 44 and name HN )) ( (resid 45 and name HN )) 4.59 2.79 0.46
assign ((resid 48 and name HN )) ( (resid 49 and name HN )) 3.22 1.42 0.32
assign ((resid 49 and name HN )) ( (resid 50 and name HN )) 4.59 2.79 0.46
assign ((resid 51 and name HN )) ( (resid 52 and name HN )) 4.72 2.92 0.47
assign ((resid 52 and name HN )) ( (resid 62 and name HN )) 5.18 3.38 0.52
assign ((resid 53 and name HN )) ( (resid 54 and name HN )) 4.90 3.10 0.49
assign ((resid 54 and name HN )) ( (resid 55 and name HN )) 4.81 3.01 0.48
assign ((resid 55 and name HN )) ( (resid 60 and name HN )) 5.28 3.48 0.53
assign ((resid 56 and name HN )) ( (resid 57 and name HN )) 3.71 1.91 0.37
assign ((resid 57 and name HN )) ( (resid 58 and name HN )) 3.59 1.79 0.36
assign ((resid 58 and name HN )) ( (resid 59 and name HN )) 4.67 2.87 0.47
assign ((resid 63 and name HN )) ( (resid 64 and name HN )) 4.67 2.87 0.47
assign ((resid 64 and name HN )) ( (resid 65 and name HN )) 3.68 1.88 0.37
assign ((resid 65 and name HN )) ( (resid 66 and name HN )) 3.38 1.58 0.34
assign ((resid 68 and name HN )) ( (resid 69 and name HN )) 3.92 2.12 0.39
assign ((resid 69 and name HN )) ( (resid 70 and name HN )) 3.85 2.05 0.38
assign ((resid 70 and name HN )) ( (resid 71 and name HN )) 3.70 1.90 0.37
assign ((resid 71 and name HN )) ( (resid 72 and name HN )) 3.26 1.46 0.33
assign ((resid 73 and name HN )) ( (resid 74 and name HN )) 3.63 1.83 0.36
assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 4.65 2.85 0.47
assign ((resid 14 and name HN )) ( (resid 78 and name HN )) 3.96 2.16 0.40
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 4.94 3.14 0.49
assign ((resid 80 and name HN )) ( (resid 81 and name HN )) 4.57 2.77 0.46
assign ((resid 81 and name HN )) ( (resid 82 and name HN )) 3.96 2.16 0.40
assign ((resid 83 and name HN )) ( (resid 84 and name HN )) 3.65 1.85 0.37
assign ((resid 3 and name HA )) ( (resid 4 and name HN )) 2.77 0.97 0.28
assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 2.99 1.19 0.30
assign ((resid 6 and name HA )) ( (resid 7 and name HN )) 2.74 0.94 0.27
assign ((resid 7 and name HA )) ( (resid 8 and name HN )) 3.04 1.24 0.30
assign ((resid 9 and name HA )) ( (resid 10 and name HN )) 2.87 1.07 0.29
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 3.12 1.32 0.31
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 3.03 1.23 0.30
assign ((resid 12 and name HA )) ( (resid 13 and name HN )) 3.06 1.26 0.31
assign ((resid 13 and name HA )) ( (resid 14 and name HN )) 3.11 1.31 0.31
assign ((resid 14 and name HA )) ( (resid 15 and name HN )) 3.04 1.24 0.30
assign ((resid 19 and name HA )) ( (resid 20 and name HN )) 2.90 1.10 0.29
assign ((resid 20 and name HA )) ( (resid 21 and name HN )) 3.01 1.21 0.30
assign ((resid 21 and name HA )) ( (resid 22 and name HN )) 3.22 1.42 0.32
assign ((resid 22 and name HA )) ( (resid 23 and name HN )) 3.03 1.23 0.30
assign ((resid 24 and name HA )) ( (resid 25 and name HN )) 3.01 1.21 0.30
assign ((resid 25 and name HA )) ( (resid 26 and name HN )) 3.20 1.40 0.32
assign ((resid 26 and name HA )) ( (resid 27 and name HN )) 2.87 1.07 0.29
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 3.34 1.54 0.33
assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 2.93 1.13 0.29
assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 3.44 1.64 0.34
assign ((resid 49 and name HA )) ( (resid 50 and name HN )) 3.22 1.42 0.32
assign ((resid 50 and name HA )) ( (resid 51 and name HN )) 3.03 1.23 0.30
assign ((resid 51 and name HA )) ( (resid 52 and name HN )) 3.10 1.30 0.31
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 3.46 1.66 0.35
assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 3.30 1.50 0.33
assign ((resid 54 and name HA )) ( (resid 55 and name HN )) 3.10 1.30 0.31
assign ((resid 55 and name HA )) ( (resid 56 and name HN )) 3.02 1.22 0.30
assign ((resid 56 and name HA )) ( (resid 57 and name HN )) 3.37 1.57 0.34
assign ((resid 58 and name HA )) ( (resid 59 and name HN )) 2.82 1.02 0.28
assign ((resid 59 and name HA )) ( (resid 60 and name HN )) 3.19 1.39 0.32
assign ((resid 61 and name HA )) ( (resid 62 and name HN )) 3.09 1.29 0.31
assign ((resid 62 and name HA )) ( (resid 63 and name HN )) 3.09 1.29 0.31
assign ((resid 30 and name HB )) ( (resid 66 and name HN )) 4.28 2.48 0.43
assign ((resid 66 and name HA )) ( (resid 67 and name HN )) 3.19 1.39 0.32
assign ((resid 67 and name HA )) ( (resid 68 and name HN )) 3.35 1.55 0.34
assign ((resid 68 and name HA )) ( (resid 70 and name HN )) 4.47 2.67 0.45
assign ((resid 72 and name HA )) ( (resid 73 and name HN )) 3.12 1.32 0.31
assign ((resid 74 and name HA )) ( (resid 75 and name HN )) 3.15 1.35 0.32
assign ((resid 75 and name HA )) ( (resid 76 and name HN )) 3.07 1.27 0.31
assign ((resid 76 and name HA )) ( (resid 77 and name HN )) 3.20 1.40 0.32
assign ((resid 77 and name HA )) ( (resid 78 and name HN )) 3.12 1.32 0.31
assign ((resid 79 and name HA )) ( (resid 80 and name HN )) 2.91 1.11 0.29
assign ((resid 80 and name HA )) ( (resid 81 and name HN )) 3.08 1.28 0.31
assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 2.86 1.06 0.29
assign ((resid 83 and name HA )) ( (resid 84 and name HN )) 3.14 1.34 0.31
assign ((resid 85 and name HA )) ( (resid 86 and name HN )) 2.95 1.15 0.30
assign ((resid 15 and name HN )) ( (resid 15 and name HG )) 3.44 1.64 0.34
assign ((resid 35 and name HN )) ( (resid 35 and name HG )) 3.42 1.62 0.34
assign ((resid 39 and name HN )) ( (resid 39 and name HG )) 3.42 1.62 0.34
assign ((resid 44 and name HN )) ( (resid 44 and name HG )) 3.40 1.60 0.34
assign ((resid 71 and name HN )) ( (resid 71 and name HG )) 3.73 1.93 0.37
assign ((resid 81 and name HN )) ( (resid 81 and name HG )) 3.28 1.48 0.33
assign ((resid 86 and name HN )) ( (resid 86 and name HG )) 4.27 2.47 0.43
assign ((resid 2 and name HN )) ( (resid 2 and name HG2 )) 4.75 2.95 0.47
assign ((resid 4 and name HN )) ( (resid 4 and name HG2 )) 4.29 2.49 0.43
assign ((resid 7 and name HN )) ( (resid 7 and name HG2 )) 5.36 3.56 0.54
assign ((resid 7 and name HN )) ( (resid 7 and name HG1 )) 5.36 3.56 0.54
assign ((resid 8 and name HN )) ( (resid 8 and name HG2 )) 4.00 2.20 0.40
assign ((resid 10 and name HN )) ( (resid 10 and name HG2* )) 3.48 1.68 0.35
assign ((resid 11 and name HN )) ( (resid 11 and name HG2* )) 3.24 1.44 0.32
assign ((resid 12 and name HN )) ( (resid 12 and name HG2 )) 4.24 2.44 0.42
assign ((resid 13 and name HN )) ( (resid 13 and name HG2* )) 3.23 1.43 0.32
assign ((resid 18 and name HN )) ( (resid 18 and name HG2 )) 4.24 2.44 0.42
assign ((resid 18 and name HN )) ( (resid 18 and name HG1 )) 4.24 2.44 0.42
assign ((resid 19 and name HN )) ( (resid 19 and name HG2 )) 4.19 2.39 0.42
assign ((resid 20 and name HN )) ( (resid 20 and name HG2 )) 4.93 3.13 0.49
assign ((resid 20 and name HN )) ( (resid 20 and name HG1 )) 4.93 3.13 0.49
assign ((resid 21 and name HN )) ( (resid 21 and name HG2* )) 3.30 1.50 0.33
assign ((resid 22 and name HN )) ( (resid 22 and name HG2* )) 2.94 1.14 0.29
assign ((resid 23 and name HN )) ( (resid 23 and name HG2* )) 3.23 1.43 0.32
assign ((resid 26 and name HN )) ( (resid 26 and name HG2 )) 3.68 1.88 0.37
assign ((resid 29 and name HN )) ( (resid 29 and name HG2* )) 3.24 1.44 0.32
assign ((resid 30 and name HN )) ( (resid 30 and name HG2* )) 3.25 1.45 0.33
assign ((resid 32 and name HN )) ( (resid 32 and name HG1 )) 4.34 2.54 0.43
assign ((resid 36 and name HN )) ( (resid 36 and name HG2 )) 3.88 2.08 0.39
assign ((resid 40 and name HN )) ( (resid 40 and name HG2 )) 4.79 2.99 0.48
assign ((resid 40 and name HN )) ( (resid 41 and name HG2 )) 5.19 3.39 0.52
assign ((resid 42 and name HN )) ( (resid 42 and name HG2 )) 4.20 2.40 0.42
assign ((resid 42 and name HN )) ( (resid 42 and name HG1 )) 4.20 2.40 0.42
assign ((resid 45 and name HN )) ( (resid 45 and name HG2* )) 3.87 2.07 0.39
assign ((resid 47 and name HN )) ( (resid 47 and name HG2 )) 4.10 2.30 0.41
assign ((resid 51 and name HN )) ( (resid 51 and name HG2* )) 3.57 1.77 0.36
assign ((resid 54 and name HN )) ( (resid 54 and name HG2* )) 4.07 2.27 0.41
assign ((resid 55 and name HN )) ( (resid 55 and name HG2 )) 5.04 3.24 0.50
assign ((resid 58 and name HN )) ( (resid 58 and name HG2 )) 4.33 2.53 0.43
assign ((resid 59 and name HN )) ( (resid 59 and name HG1 )) 3.84 2.04 0.38
assign ((resid 66 and name HN )) ( (resid 66 and name HG2* )) 3.85 2.05 0.38
assign ((resid 68 and name HN )) ( (resid 68 and name HG2* )) 3.40 1.60 0.34
assign ((resid 72 and name HN )) ( (resid 72 and name HG2* )) 3.78 1.98 0.38
assign ((resid 75 and name HN )) ( (resid 75 and name HG2 )) 4.48 2.68 0.45
assign ((resid 78 and name HN )) ( (resid 78 and name HG2* )) 3.22 1.42 0.32
assign ((resid 79 and name HN )) ( (resid 79 and name HG2 )) 4.18 2.38 0.42
assign ((resid 82 and name HN )) ( (resid 82 and name HG2 )) 3.93 2.13 0.39
assign ((resid 2 and name HN )) ( (resid 2 and name HG1 )) 4.75 2.95 0.47
assign ((resid 4 and name HN )) ( (resid 4 and name HG1 )) 4.29 2.49 0.43
assign ((resid 8 and name HN )) ( (resid 8 and name HG1 )) 4.00 2.20 0.40
assign ((resid 12 and name HN )) ( (resid 12 and name HG1 )) 4.24 2.44 0.42
assign ((resid 19 and name HN )) ( (resid 19 and name HG1 )) 4.19 2.39 0.42
assign ((resid 26 and name HN )) ( (resid 26 and name HG1 )) 3.22 1.42 0.32
assign ((resid 32 and name HN )) ( (resid 32 and name HG2 )) 4.64 2.84 0.46
assign ((resid 36 and name HN )) ( (resid 36 and name HG1 )) 3.88 2.08 0.39
assign ((resid 40 and name HN )) ( (resid 40 and name HG1 )) 4.79 2.99 0.48
assign ((resid 41 and name HN )) ( (resid 41 and name HG2 )) 3.36 1.56 0.34
assign ((resid 47 and name HN )) ( (resid 47 and name HG1 )) 4.10 2.30 0.41
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assign ((resid 52 and name HA )) ( (resid 62 and name HG1* )) 4.06 2.26 0.41
assign ((resid 52 and name HB* )) ( (resid 53 and name HN )) 3.52 1.72 0.35
assign ((resid 52 and name HB* )) ( (resid 60 and name HN )) 4.43 2.63 0.44
assign ((resid 52 and name HB* )) ( (resid 61 and name HA )) 3.85 2.05 0.38
assign ((resid 52 and name HD* )) ( (resid 59 and name HB* )) 4.57 2.77 0.46
assign ((resid 52 and name HD* )) ( (resid 59 and name HE* )) 4.07 2.27 0.41
assign ((resid 52 and name HD* )) ( (resid 79 and name HB* )) 5.34 3.54 0.53
assign ((resid 52 and name HE* )) ( (resid 59 and name HD* )) 4.23 2.43 0.42
assign ((resid 52 and name HE* )) ( (resid 59 and name HE* )) 4.73 2.93 0.47
assign ((resid 52 and name HE* )) ( (resid 79 and name HB* )) 3.69 1.89 0.37
assign ((resid 52 and name HE* )) ( (resid 79 and name HG* )) 3.78 1.98 0.38
assign ((resid 53 and name HN )) ( (resid 53 and name HG* )) 3.90 2.10 0.39
assign ((resid 53 and name HN )) ( (resid 60 and name HB* )) 4.79 2.99 0.48
assign ((resid 53 and name HN )) ( (resid 62 and name HG1* )) 4.20 2.40 0.42
assign ((resid 53 and name HB* )) ( (resid 53 and name HD* )) 3.17 1.37 0.32
assign ((resid 53 and name HB* )) ( (resid 53 and name HE )) 4.07 2.27 0.41
assign ((resid 53 and name HB* )) ( (resid 54 and name HN )) 3.66 1.86 0.37
assign ((resid 53 and name HB* )) ( (resid 60 and name HN )) 5.34 3.54 0.53
assign ((resid 53 and name HB* )) ( (resid 62 and name HD1* )) 4.41 2.61 0.44
assign ((resid 53 and name HB* )) ( (resid 77 and name HD2 )) 5.11 3.31 0.51
assign ((resid 53 and name HG* )) ( (resid 54 and name HN )) 4.82 3.02 0.48
assign ((resid 53 and name HG* )) ( (resid 62 and name HD1* )) 3.73 1.93 0.37
assign ((resid 53 and name HD* )) ( (resid 62 and name HD1* )) 3.67 1.87 0.37
assign ((resid 53 and name HD* )) ( (resid 71 and name HD2* )) 4.01 2.21 0.40
assign ((resid 53 and name HD* )) ( (resid 76 and name HD2* )) 4.16 2.36 0.42
assign ((resid 54 and name HG2* )) ( (resid 57 and name HA* )) 3.74 1.94 0.37
assign ((resid 54 and name HG12 )) ( (resid 59 and name HB* )) 4.73 2.93 0.47
assign ((resid 54 and name HD1* )) ( (resid 59 and name HB* )) 4.67 2.87 0.47
assign ((resid 55 and name HN )) ( (resid 55 and name HG* )) 4.38 2.58 0.44
assign ((resid 55 and name HN )) ( (resid 56 and name HB* )) 5.13 3.33 0.51
assign ((resid 55 and name HN )) ( (resid 58 and name HB* )) 5.25 3.45 0.53
assign ((resid 55 and name HB* )) ( (resid 56 and name HN )) 4.04 2.24 0.40
assign ((resid 55 and name HB* )) ( (resid 56 and name HB* )) 5.18 3.38 0.52
assign ((resid 55 and name HG* )) ( (resid 55 and name HE* )) 2.98 1.18 0.30
assign ((resid 55 and name HG* )) ( (resid 56 and name HN )) 3.99 2.19 0.40
assign ((resid 55 and name HG* )) ( (resid 56 and name HB* )) 4.26 2.46 0.43
assign ((resid 56 and name HA )) ( (resid 57 and name HA* )) 4.88 3.08 0.49
assign ((resid 56 and name HB* )) ( (resid 57 and name HN )) 4.03 2.23 0.40
assign ((resid 58 and name HN )) ( (resid 58 and name HB* )) 3.10 1.30 0.31
assign ((resid 58 and name HN )) ( (resid 58 and name HG* )) 3.58 1.78 0.36
assign ((resid 58 and name HA )) ( (resid 58 and name HG* )) 3.51 1.71 0.35
assign ((resid 58 and name HA )) ( (resid 59 and name HB* )) 4.65 2.85 0.47
assign ((resid 58 and name HB* )) ( (resid 59 and name HN )) 3.46 1.66 0.35
assign ((resid 58 and name HB* )) ( (resid 60 and name HN )) 5.34 3.54 0.53
assign ((resid 58 and name HG* )) ( (resid 59 and name HN )) 4.34 2.54 0.43
assign ((resid 59 and name HN )) ( (resid 59 and name HB* )) 3.06 1.26 0.31
assign ((resid 59 and name HN )) ( (resid 59 and name HD* )) 4.02 2.22 0.40
assign ((resid 59 and name HA )) ( (resid 59 and name HD* )) 4.45 2.65 0.44
assign ((resid 59 and name HB* )) ( (resid 59 and name HD* )) 3.20 1.40 0.32
assign ((resid 59 and name HB* )) ( (resid 59 and name HE* )) 4.28 2.48 0.43
assign ((resid 59 and name HB* )) ( (resid 60 and name HN )) 4.12 2.32 0.41
assign ((resid 59 and name HG1 )) ( (resid 59 and name HE* )) 3.60 1.80 0.36
assign ((resid 60 and name HN )) ( (resid 60 and name HB* )) 3.34 1.54 0.33
assign ((resid 60 and name HN )) ( (resid 60 and name HG* )) 4.72 2.92 0.47
assign ((resid 60 and name HN )) ( (resid 60 and name HD* )) 4.78 2.98 0.48
assign ((resid 60 and name HA )) ( (resid 60 and name HD* )) 3.71 1.91 0.37
assign ((resid 60 and name HA )) ( (resid 61 and name HG* )) 4.66 2.86 0.47
assign ((resid 60 and name HB* )) ( (resid 60 and name HD* )) 3.00 1.20 0.30
assign ((resid 60 and name HB* )) ( (resid 61 and name HD* )) 4.38 2.58 0.44
assign ((resid 60 and name HG* )) ( (resid 61 and name HD* )) 4.32 2.52 0.43
assign ((resid 60 and name HD* )) ( (resid 61 and name HD* )) 4.76 2.96 0.48
assign ((resid 61 and name HA )) ( (resid 62 and name HG1* )) 4.40 2.60 0.44
assign ((resid 61 and name HB* )) ( (resid 62 and name HN )) 3.60 1.80 0.36
assign ((resid 61 and name HG* )) ( (resid 62 and name HN )) 4.75 2.95 0.47
assign ((resid 62 and name HN )) ( (resid 62 and name HG1* )) 3.52 1.72 0.35
assign ((resid 62 and name HG2* )) ( (resid 62 and name HG1* )) 3.19 1.39 0.32
assign ((resid 64 and name HN )) ( (resid 64 and name HB* )) 3.21 1.41 0.32
assign ((resid 64 and name HB* )) ( (resid 64 and name HD1 )) 3.26 1.46 0.33
assign ((resid 65 and name HN )) ( (resid 65 and name HB* )) 3.21 1.41 0.32
assign ((resid 65 and name HB* )) ( (resid 66 and name HN )) 4.23 2.43 0.42
assign ((resid 67 and name HB1 )) ( (resid 69 and name HB* )) 4.64 2.84 0.46
assign ((resid 68 and name HN )) ( (resid 68 and name HG1* )) 4.76 2.96 0.48
assign ((resid 68 and name HN )) ( (resid 69 and name HB* )) 5.34 3.54 0.53
assign ((resid 68 and name HA )) ( (resid 71 and name HB* )) 4.99 3.19 0.50
assign ((resid 68 and name HG2* )) ( (resid 68 and name HG1* )) 3.37 1.57 0.34
assign ((resid 68 and name HG1* )) ( (resid 69 and name HN )) 5.15 3.35 0.52
assign ((resid 68 and name HG1* )) ( (resid 72 and name HA )) 5.34 3.54 0.53
assign ((resid 69 and name HN )) ( (resid 69 and name HB* )) 3.57 1.77 0.36
assign ((resid 70 and name HN )) ( (resid 70 and name HB* )) 3.21 1.41 0.32
assign ((resid 70 and name HB* )) ( (resid 71 and name HN )) 4.36 2.56 0.44
assign ((resid 71 and name HA )) ( (resid 74 and name HG* )) 4.13 2.33 0.41
assign ((resid 71 and name HB* )) ( (resid 72 and name HA )) 5.34 3.54 0.53
assign ((resid 71 and name HB* )) ( (resid 74 and name HN )) 4.95 3.15 0.49
assign ((resid 71 and name HB* )) ( (resid 74 and name HG* )) 4.50 2.70 0.45
assign ((resid 71 and name HB* )) ( (resid 76 and name HD1* )) 3.49 1.69 0.35
assign ((resid 71 and name HB* )) ( (resid 76 and name HD2* )) 3.44 1.64 0.34
assign ((resid 71 and name HD2* )) ( (resid 74 and name HG* )) 3.91 2.11 0.39
assign ((resid 72 and name HA )) ( (resid 74 and name HG* )) 5.34 3.54 0.53
assign ((resid 72 and name HG2* )) ( (resid 73 and name HA* )) 3.80 2.00 0.38
assign ((resid 73 and name HN )) ( (resid 74 and name HG* )) 5.25 3.45 0.53
assign ((resid 74 and name HN )) ( (resid 74 and name HB* )) 3.12 1.32 0.31
assign ((resid 74 and name HN )) ( (resid 74 and name HG* )) 3.23 1.43 0.32
assign ((resid 74 and name HA )) ( (resid 75 and name HG* )) 5.18 3.38 0.52
assign ((resid 74 and name HB* )) ( (resid 75 and name HN )) 3.17 1.37 0.32
assign ((resid 74 and name HG* )) ( (resid 76 and name HD2* )) 5.14 3.34 0.51
assign ((resid 75 and name HN )) ( (resid 75 and name HB* )) 3.02 1.22 0.30
assign ((resid 75 and name HN )) ( (resid 75 and name HG* )) 3.80 2.00 0.38
assign ((resid 75 and name HG* )) ( (resid 76 and name HN )) 4.29 2.49 0.43
assign ((resid 79 and name HN )) ( (resid 79 and name HB* )) 3.51 1.71 0.35
assign ((resid 79 and name HB* )) ( (resid 80 and name HN )) 3.50 1.70 0.35
assign ((resid 79 and name HG* )) ( (resid 80 and name HN )) 4.48 2.68 0.45
assign ((resid 82 and name HN )) ( (resid 82 and name HB* )) 3.08 1.28 0.31
assign ((resid 82 and name HB* )) ( (resid 83 and name HN )) 3.42 1.62 0.34
assign ((resid 82 and name HB* )) ( (resid 84 and name HN )) 4.03 2.23 0.40
assign ((resid 83 and name HN )) ( (resid 83 and name HB* )) 3.20 1.40 0.32
assign ((resid 83 and name HN )) ( (resid 84 and name HG* )) 4.35 2.55 0.44
assign ((resid 83 and name HB* )) ( (resid 83 and name HD2* )) 3.05 1.25 0.31
assign ((resid 83 and name HB* )) ( (resid 84 and name HN )) 4.40 2.60 0.44
assign ((resid 84 and name HN )) ( (resid 84 and name HG* )) 3.38 1.58 0.34
assign ((resid 84 and name HA )) ( (resid 85 and name HG* )) 4.61 2.81 0.46
assign ((resid 84 and name HA )) ( (resid 85 and name HD* )) 2.86 1.06 0.29
assign ((resid 84 and name HB )) ( (resid 85 and name HD* )) 4.39 2.59 0.44
assign ((resid 84 and name HG* )) ( (resid 85 and name HD* )) 3.82 2.02 0.38
assign ((resid 85 and name HB* )) ( (resid 86 and name HN )) 4.05 2.25 0.41
assign ((resid 86 and name HN )) ( (resid 86 and name HD* )) 4.84 3.04 0.48
assign ((resid 86 and name HA )) ( (resid 86 and name HD* )) 3.91 2.11 0.39
list of removed NOE constraints
2-> SER 69 HN - SER 69 HB2 1.80 4.51 # NoRestrctn I [2.00 4.30] -- intra
6-> ILE 10 HN - ILE 10 HB 1.80 4.61 # NoRestrctn I [2.00 4.30] -- intra
10-> THR 21 HN - THR 21 HB 1.80 4.59 # NoRestrctn I [2.00 4.30] -- intra
16-> ILE 45 HN - ILE 45 HB 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
25-> MET 2 HN - MET 2 HB2 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
27-> SER 5 HN - SER 5 HB2 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
29-> PHE 14 HN - PHE 14 HB2 1.80 4.46 # NoRestrctn I [2.00 4.30] -- intra
31-> ARG 20 HN - ARG 20 HB2 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
32-> ARG 26 HN - ARG 26 HB2 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
45-> CYS 49 HN - CYS 49 HB2 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
49-> LYS 60 HN - LYS 60 HB2 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
55-> LEU 76 HN - LEU 76 HB1 1.80 4.58 # NoRestrctn I [2.00 4.30] -- intra
56-> HIS 77 HN - HIS 77 HB1 1.80 4.61 # NoRestrctn I [2.00 4.30] -- intra
57-> GLU 79 HN - GLU 79 HB2 1.80 4.54 # NoRestrctn I [2.00 4.30] -- intra
61-> MET 2 HN - MET 2 HB1 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
65-> PHE 14 HN - PHE 14 HB1 1.80 4.46 # NoRestrctn I [2.00 4.30] -- intra
67-> ARG 20 HN - ARG 20 HB1 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
79-> CYS 49 HN - CYS 49 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
83-> LYS 60 HN - LYS 60 HB1 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
87-> SER 69 HN - SER 69 HB1 1.80 4.51 # NoRestrctn I [2.00 4.30] -- intra
92-> HIS 77 HN - HIS 77 HB2 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
93-> GLU 79 HN - GLU 79 HB1 1.80 4.54 # NoRestrctn I [2.00 4.30] -- intra
258-> LEU 86 HN - LEU 86 HD1* 1.80 6.05 # NoRestrctn I [2.29 6.01] -- intra
259-> LEU 86 HN - LEU 86 HD2* 1.80 6.05 # NoRestrctn I [2.29 6.01] -- intra
299-> ASN 17 HB2 - ASN 17 HD21 1.80 4.32 # NoRestrctn I [2.10 3.57] -- intra
300-> ASN 17 HB1 - ASN 17 HD21 1.80 4.32 # NoRestrctn I [2.10 3.57] -- intra
377-> LEU 39 HN - MET 40 HA 1.80 5.83 # NoRestrctn S [2.00 3.99] -- sequential
460-> LEU 71 HN - THR 72 HA 1.80 5.48 # NoRestrctn S [2.00 3.99] -- sequential
689-> LYS 36 HN - LYS 37 HA 1.80 6.05 # NoRestrctn S [2.00 3.99] -- sequential
699-> ARG 20 HN - THR 21 HA 1.80 5.62 # NoRestrctn S [2.00 3.99] -- sequential
700-> CYS 27 HN - GLY 28 HA1 1.80 6.05 # NoRestrctn S [2.00 3.99] -- sequential
733-> LEU 81 HA - LEU 81 HG 1.80 4.30 # NoRestrctn I [2.06 4.26] -- intra
743-> MET 40 HA - MET 40 HG2 1.80 4.66 # NoRestrctn I [2.06 4.60] -- intra
748-> GLU 79 HA - GLU 79 HG2 1.80 4.68 # NoRestrctn I [2.06 4.60] -- intra
752-> MET 40 HA - MET 40 HG1 1.80 4.66 # NoRestrctn I [2.06 4.60] -- intra
756-> GLU 79 HA - GLU 79 HG1 1.80 4.68 # NoRestrctn I [2.06 4.60] -- intra
759-> LEU 39 HA - LEU 39 HG 1.80 4.51 # NoRestrctn I [2.06 4.26] -- intra
760-> LEU 71 HA - LEU 71 HG 1.80 4.69 # NoRestrctn I [2.06 4.26] -- intra
800-> ARG 26 HA - ARG 26 HG1 1.80 4.61 # NoRestrctn I [2.06 4.60] -- intra
803-> LYS 60 HN - LYS 60 HG2 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
804-> LYS 60 HN - LYS 60 HG1 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
818-> SER 5 HN - SER 5 HB1 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
820-> ARG 26 HN - ARG 26 HB1 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
861-> ILE 54 HB - ILE 54 HD1* 1.80 4.02 # NoRestrctn I [2.63 3.78] -- intra
862-> ILE 62 HB - ILE 62 HD1* 1.80 4.09 # NoRestrctn I [2.63 3.78] -- intra
873-> ILE 54 HA - ILE 54 HG2* 1.80 3.99 # NoRestrctn I [2.63 3.78] -- intra
875-> ILE 68 HA - ILE 68 HG2* 1.80 4.37 # NoRestrctn I [2.63 3.78] -- intra
1176-> ILE 45 HA - PRO 46 HD2 1.80 4.00 # NoRestrctn S [2.00 3.95] -- sequential
1238-> SER 5 HA - PRO 6 HD2 1.80 4.08 # NoRestrctn S [2.00 3.95] -- sequential
1239-> SER 5 HA - PRO 6 HD1 1.80 4.08 # NoRestrctn S [2.00 3.95] -- sequential
1242-> LEU 15 HA - PRO 16 HD1 1.80 4.19 # NoRestrctn S [2.00 3.95] -- sequential
1329-> ILE 68 HN - ILE 68 HG12 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
1330-> ILE 68 HN - ILE 68 HG11 1.80 6.05 # NoRestrctn I [2.35 6.01] -- intra
1370-> ILE 45 HA - PRO 46 HD1 1.80 4.00 # NoRestrctn S [2.00 3.95] -- sequential
1455-> HIS 77 HB2 - HIS 77 HD2 1.80 4.36 # NoRestrctn I [2.72 4.00] -- intra
1650-> MET 40 HA - MET 40 HG* 1.80 4.04 # NoRestrctn I [2.23 4.01] -- intra
1658-> ARG 42 HN - GLY 43 HA* 1.80 5.28 # NoRestrctn S [2.00 3.55] -- sequential
1711-> ARG 53 HA - ARG 53 HG* 1.80 4.06 # NoRestrctn I [2.23 4.01] -- intra
1771-> ILE 68 HA - ILE 68 HG1* 1.80 4.02 # NoRestrctn I [2.23 4.01] -- intra
1791-> GLU 74 HA - GLU 74 HG* 1.80 4.02 # NoRestrctn I [2.23 4.01] -- intra
1799-> GLU 79 HA - GLU 79 HG* 1.80 4.10 # NoRestrctn I [2.23 4.01] -- intra
1815-> LEU 86 HN - LEU 86 HB* 1.80 3.97 # NoRestrctn I [2.29 3.93] -- intra
====== TOTAL ======: 62
table of distance constraints violations
Residual Violations greater than 0.10
138-> LYS 4 HA - SER 5 HN [ 1.80 3.29] 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 0.29 0.00 0.00 0.00 0.07 - 2 [ 0.07 .. 0.29]
139-> PRO 6 HA - GLN 7 HN [ 1.80 3.01] 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 0.16 0.00 0.00 0.00 0.00 - 1 [ 0.16 .. 0.16]
190-> MET 2 HN - MET 2 HG2 [ 1.80 5.22] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
211-> LYS 36 HN - LYS 36 HG2 [ 1.80 4.27] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 0.24 0.00 0.26 0.00 0.00 0.00 - 4 [ 0.24 .. 0.27]
237-> LYS 36 HN - LYS 36 HG3 [ 1.80 4.27] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.18 0.17 0.00 0.17 0.00 0.00 0.00 - 4 [ 0.15 .. 0.18]
313-> ARG 53 HE - ILE 62 HD1* [ 1.80 4.98] 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.08 .. 0.11]
570-> LYS 8 HN - ILE 10 HG2* [ 1.80 5.33] 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 - 2 [ 0.05 .. 0.17]
597-> ARG 32 HG3 - TRP 64 HN [ 1.80 6.05] 0.11 0.00 0.12 0.27 0.09 0.29 0.08 0.04 0.11 0.13 0.15 0.03 0.26 0.06 0.13 0.07 0.08 0.15 0.13 0.08 - 20 [ 0.00 .. 0.29]
661-> VAL 51 HG1* - TRP 64 HE1 [ 1.80 6.05] 0.09 0.07 0.09 0.08 0.10 0.06 0.07 0.07 0.11 0.11 0.10 0.08 0.10 0.07 0.11 0.03 0.10 0.01 0.11 0.10 - 20 [ 0.01 .. 0.11]
964-> ILE 10 HD1* - VAL 22 HB [ 1.80 4.23] 0.06 0.07 0.04 0.03 0.06 0.11 0.11 0.02 0.09 0.03 0.02 0.02 0.03 0.05 0.02 0.17 0.03 0.06 0.00 0.05 - 19 [ 0.02 .. 0.17]
1026-> VAL 51 HG1* - ILE 62 HD1* [ 1.80 3.63] 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 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.10 .. 0.10]
1041-> CYS 49 HB2 - VAL 78 HG1* [ 1.80 4.17] 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 0.00 0.00 0.00 0.12 0.00 0.00 - 1 [ 0.12 .. 0.12]
1289-> ARG 12 HD3 - GLU 75 HG3 [ 1.80 6.05] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 - 1 [ 0.11 .. 0.11]
1334-> ILE 45 HB - CYS 48 HB2 [ 1.80 5.61] 0.00 0.00 0.57 0.58 0.00 0.00 0.00 0.65 0.59 0.57 0.00 0.58 0.00 0.53 0.00 0.00 0.63 0.00 0.00 0.63 - 9 [ 0.53 .. 0.65]
1335-> ILE 45 HB - CYS 48 HB3 [ 1.80 5.61] 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 0.63 0.00 0.00 - 1 [ 0.63 .. 0.63]
1356-> ARG 32 HG3 - TRP 64 HZ3 [ 1.80 5.85] 0.02 0.00 0.08 0.00 0.00 0.00 0.00 0.06 0.04 0.00 0.03 0.00 0.00 0.00 0.07 0.10 0.00 0.01 0.04 0.06 - 10 [ 0.01 .. 0.10]
1477-> PRO 46 HA - TRP 64 HH2 [ 1.80 4.71] 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 0.12 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
1496-> MET 2 HN - MET 2 HG* [ 1.80 4.41] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11]
1516-> LYS 8 HN - LYS 8 HG* [ 1.80 3.77] 0.00 0.00 0.00 0.21 0.21 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.22 0.22 0.22 0.00 0.00 - 6 [ 0.21 .. 0.22]
1617-> LYS 36 HN - LYS 36 HG* [ 1.80 3.72] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.28 0.27 0.00 0.27 0.00 0.00 0.00 - 4 [ 0.26 .. 0.28]
1664-> ARG 42 HD* - LEU 44 HD1* [ 1.80 4.80] 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 0.25 0.00 - 1 [ 0.25 .. 0.25]
-------------------------------------------
Number of Violations greater than 0.10 1 0 2 3 2 2 1 1 3 3 6 2 4 4 5 7 5 5 3 1
-------------------------------------------
---- 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: 1 0 1 0 1 1 1 0 2 2 3 1 3 1 3 5 1 3 2 0 1.55
0.2 - 0.5 ang: 0 0 0 2 1 1 0 0 0 0 3 0 1 2 2 2 3 1 1 0 0.95
> 0.5 ang: 0 0 1 1 0 0 0 1 1 1 0 1 0 1 0 0 1 1 0 1 0.50
Total : 18 13 21 21 16 12 20 19 19 13 28 16 18 24 24 21 26 29 19 21 19.90
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 : 0.112 0.082 0.567 0.584 0.210 0.291 0.106 0.648 0.587 0.566 0.262 0.577 0.260 0.534 0.269 0.286 0.630 0.635 0.248 0.630 0.648
Max Intra Viol : 0.080 0.067 0.061 0.210 0.210 0.057 0.070 0.066 0.056 0.071 0.262 0.066 0.118 0.284 0.269 0.216 0.274 0.219 0.066 0.051 0.284
Max Seque Viol : 0.066 0.037 0.039 0.029 0.017 0.042 0.040 0.063 0.030 0.057 0.025 0.040 0.038 0.043 0.060 0.286 0.026 0.040 0.066 0.069 0.286
Max Medium Viol : 0.061 0.035 0.567 0.584 0.027 0.046 0.052 0.648 0.587 0.566 0.056 0.577 0.053 0.534 0.053 0.167 0.630 0.635 0.248 0.630 0.648
Max Long Viol : 0.112 0.082 0.119 0.273 0.102 0.291 0.106 0.089 0.112 0.133 0.146 0.109 0.260 0.069 0.126 0.167 0.100 0.150 0.130 0.100 0.291
Average Violation : 0.000 0.000 0.001 0.001 0.000 0.000 0.000 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 0.00073
Avge Intra Viol : 0.000 0.000 0.000 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.001 0.002 0.002 0.001 0.002 0.001 0.000 0.000 0.00069
Avge Seque Viol : 0.000 0.000 0.001 0.001 0.000 0.000 0.000 0.001 0.001 0.001 0.000 0.001 0.000 0.001 0.000 0.000 0.002 0.001 0.001 0.001 0.00078
Avge Mediu Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.001 0.000 0.001 0.00042
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 0.002 0.001 0.001 0.00088
RMS Violation : 0.005 0.004 0.014 0.016 0.007 0.008 0.005 0.016 0.015 0.014 0.012 0.014 0.008 0.017 0.011 0.012 0.019 0.017 0.008 0.016 0.01278
RMS Intra : 0.004 0.003 0.003 0.011 0.010 0.003 0.003 0.003 0.003 0.003 0.021 0.003 0.007 0.020 0.018 0.012 0.022 0.011 0.003 0.002 0.01066
RMS Sequential : 0.003 0.002 0.025 0.026 0.002 0.002 0.003 0.029 0.026 0.025 0.003 0.026 0.003 0.024 0.002 0.007 0.028 0.028 0.011 0.028 0.01911
RMS Medium range : 0.005 0.002 0.003 0.002 0.002 0.004 0.003 0.005 0.002 0.004 0.002 0.003 0.003 0.003 0.004 0.021 0.003 0.004 0.005 0.006 0.00576
RMS Long range : 0.008 0.007 0.008 0.013 0.007 0.014 0.008 0.006 0.009 0.008 0.009 0.007 0.013 0.006 0.009 0.011 0.006 0.012 0.009 0.007 0.00909
Final --global-- Summary for 20 models, 1817 NOEs/model, 36340 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 26.678
Summ sq. viol : 5.939
Maximum viol : 0.648
Average viol : 0.00073
RMSD viol : 0.01278
Std. Dev. viol : 0.01276
RMS Intra : 0.01066
RMS Seque : 0.01911
RMS Medi : 0.00576
RMS Long : 0.00909
table of dihedral angle constraints violations
1-> [LYS A 8] PHI -113.2 -53.2 0.0 0.0 0.0 0.0 0.0 0.0 9.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 9.8]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0.05
> 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0.05
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 9.8 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 9.82
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 9.8 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 9.82
Max PSI 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 : 0.0 0.0 0.0 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.405 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 0.090
Avge PSI 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 : 0.000 0.000 0.000 0.000 0.000 0.000 0.878 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 0.196
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 1.268 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 0.283
RMS PSI 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. : 9.82
Summ. Sq. Viol. : 96.40
Max. Viol. : 9.818
Avg. Viol. : 0.00393
RMS Viol. : 0.19636
Std. Dev. Viol. : 0.19632
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
# -----------------------------------------------------------------------------------
HIS A 1 0.362 0.547 0.412
MET A 2 0.288 0.952 0.576 0.212 0.216
PRO A 3 0.989 0.905 0.920 0.864 3 3
LYS A 4 0.921 0.593 0.647 0.862 0.998 0.999
SER A 5 0.563 0.882 0.391
PRO A 6 0.978 0.751 0.883 0.812
GLN A 7 0.780 0.558 0.540 0.452 0.728
LYS A 8 0.979 0.987 0.652 0.928 0.999 1.000 8 8
PRO A 9 0.998 0.992 1.000 1.000 9 9
ILE A 10 0.999 1.000 1.000 0.839 10 10
VAL A 11 1.000 1.000 1.000 11 11
ARG A 12 0.999 0.998 0.997 0.992 0.613 0.778 1.000 12 12
VAL A 13 0.999 0.999 1.000 13 13
PHE A 14 0.998 0.998 1.000 0.999 14 14
LEU A 15 0.998 1.000 1.000 1.000 15 15
PRO A 16 0.997 0.999 0.939 0.873 16 16
ASN A 17 0.999 0.995 0.715 0.901 17 17
LYS A 18 1.000 0.999 1.000 1.000 1.000 1.000 18 18
GLN A 19 0.998 0.999 1.000 1.000 1.000 19 19
ARG A 20 0.999 0.996 0.482 0.997 0.996 0.724 1.000 20 20
THR A 21 0.999 0.989 1.000 21 21
VAL A 22 0.998 0.999 1.000 22 22
VAL A 23 0.999 0.998 1.000 23 23
PRO A 24 0.996 0.999 0.944 0.891 24 24
ALA A 25 0.999 0.995 25 25
ARG A 26 0.995 0.997 1.000 0.999 1.000 0.944 1.000 26 26
CYS A 27 1.000 1.000 1.000 27 27
GLY A 28 0.999 0.999 28 28
VAL A 29 0.999 0.999 1.000 29 29
THR A 30 1.000 1.000 1.000 30 30
VAL A 31 1.000 1.000 1.000 31 31
ARG A 32 0.999 0.996 0.998 0.877 0.994 0.654 1.000 32 32
ASP A 33 0.998 0.997 0.940 0.923 33 33
SER A 34 0.998 0.996 0.150 34 34
LEU A 35 0.998 0.996 1.000 0.999 35 35
LYS A 36 0.996 0.995 0.741 0.998 0.999 0.997 36 36
LYS A 37 0.996 0.999 0.875 0.999 1.000 1.000 37 37
ALA A 38 1.000 0.999 38 38
LEU A 39 0.996 0.998 1.000 0.999 39 39
MET A 40 0.999 0.999 1.000 1.000 1.000 40 40
MET A 41 0.999 0.998 0.999 0.999 0.207 41 41
ARG A 42 0.993 0.996 0.999 0.815 0.432 0.642 1.000 42 42
GLY A 43 0.998 0.997 43 43
LEU A 44 0.997 0.999 1.000 1.000 44 44
ILE A 45 0.997 0.997 0.999 1.000 45 45
PRO A 46 0.996 0.997 0.915 0.829 46 46
GLU A 47 0.998 0.999 0.999 0.845 0.965 47 47
CYS A 48 0.991 0.984 0.548 48 48
CYS A 49 0.995 0.990 0.938 49 49
ALA A 50 0.997 0.998 50 50
VAL A 51 0.997 1.000 1.000 51 51
TYR A 52 1.000 1.000 1.000 0.700 52 52
ARG A 53 0.999 0.994 0.749 0.998 0.448 0.442 1.000 53 53
ILE A 54 0.998 0.996 1.000 1.000 54 54
GLN A 55 0.996 0.998 1.000 0.937 0.917 55 55
ASP A 56 1.000 1.000 0.947 0.972 56 56
GLY A 57 0.999 0.999 57 57
GLU A 58 0.998 0.998 0.859 1.000 1.000 58 58
LYS A 59 0.999 0.997 1.000 0.999 1.000 0.999 59 59
LYS A 60 0.998 0.995 0.683 0.744 0.999 0.998 60 60
PRO A 61 0.994 0.999 0.922 0.846 61 61
ILE A 62 0.999 1.000 1.000 0.925 62 62
GLY A 63 0.998 0.999 63 63
TRP A 64 0.999 0.999 0.999 1.000 64 64
ASP A 65 1.000 0.997 0.429 0.983 65 65
THR A 66 0.999 0.999 1.000 66 66
ASP A 67 1.000 1.000 0.999 0.982 67 67
ILE A 68 1.000 1.000 1.000 1.000 68 68
SER A 69 1.000 1.000 1.000 69 69
TRP A 70 1.000 1.000 1.000 1.000 70 70
LEU A 71 1.000 0.999 1.000 1.000 71 71
THR A 72 1.000 1.000 1.000 72 72
GLY A 73 1.000 0.999 73 73
GLU A 74 0.998 0.999 0.999 0.750 0.879 74 74
GLU A 75 0.997 0.999 0.923 0.947 0.979 75 75
LEU A 76 1.000 0.999 1.000 1.000 76 76
HIS A 77 1.000 1.000 1.000 1.000 77 77
VAL A 78 1.000 0.999 1.000 78 78
GLU A 79 0.995 0.999 0.570 1.000 0.999 79 79
VAL A 80 0.998 0.998 1.000 80 80
LEU A 81 0.995 0.980 1.000 1.000 81 81
GLU A 82 0.933 0.958 0.697 1.000 0.999 82 82
ASN A 83 0.964 0.829 0.668 0.880 83
VAL A 84 0.779 0.932 0.858
PRO A 85 0.993 0.906 0.964 0.939 85 85
LEU A 86 0.888 0.527 0.575
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 `HR4694F_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 1 is: 0.338
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 2 is: 0.455
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 3 is: 0.503
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 4 is: 0.443
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 5 is: 0.731
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 6 is: 0.421
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 7 is: 0.646
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 8 is: 0.422
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 9 is: 0.362
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 10 is: 0.483
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 11 is: 0.451
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 12 is: 0.405
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 13 is: 0.423
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 14 is: 0.468
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 15 is: 0.435
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 16 is: 0.380
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 17 is: 0.261 (*)
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 18 is: 0.475
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 19 is: 0.317
> Kabsch RMSD of backbone atoms in res. A[8..82],for model 20 is: 0.399
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[8..82], is: 0.441
> Range of RMSD values to reference struct. is 0.261 to 0.731
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 1 is: 0.611
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 2 is: 0.764
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 3 is: 0.779
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 4 is: 0.705
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 5 is: 1.016
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 6 is: 0.635
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 7 is: 0.945
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 8 is: 0.689
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 9 is: 0.689
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 10 is: 0.839
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 11 is: 0.800
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 12 is: 0.805
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 13 is: 0.743
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 14 is: 0.813
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 15 is: 0.782
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 16 is: 0.699
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 17 is: 0.587 (*)
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 18 is: 0.799
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 19 is: 0.630
> Kabsch RMSD of heavy atoms in res. A[8..82],for model 20 is: 0.743
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[8..82], is: 0.754
> Range of RMSD values to reference struct. is 0.587 to 1.016
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..86],for model 1 is: 1.751
> Kabsch RMSD of backb atoms in res. *[1..86],for model 2 is: 2.142
> Kabsch RMSD of backb atoms in res. *[1..86],for model 3 is: 2.160
> Kabsch RMSD of backb atoms in res. *[1..86],for model 4 is: 2.714
> Kabsch RMSD of backb atoms in res. *[1..86],for model 5 is: 1.987
> Kabsch RMSD of backb atoms in res. *[1..86],for model 6 is: 1.946
> Kabsch RMSD of backb atoms in res. *[1..86],for model 7 is: 2.676
> Kabsch RMSD of backb atoms in res. *[1..86],for model 8 is: 1.499 (*)
> Kabsch RMSD of backb atoms in res. *[1..86],for model 9 is: 2.895
> Kabsch RMSD of backb atoms in res. *[1..86],for model 10 is: 2.680
> Kabsch RMSD of backb atoms in res. *[1..86],for model 11 is: 2.355
> Kabsch RMSD of backb atoms in res. *[1..86],for model 12 is: 2.820
> Kabsch RMSD of backb atoms in res. *[1..86],for model 13 is: 2.469
> Kabsch RMSD of backb atoms in res. *[1..86],for model 14 is: 4.156
> Kabsch RMSD of backb atoms in res. *[1..86],for model 15 is: 2.184
> Kabsch RMSD of backb atoms in res. *[1..86],for model 16 is: 2.851
> Kabsch RMSD of backb atoms in res. *[1..86],for model 17 is: 1.761
> Kabsch RMSD of backb atoms in res. *[1..86],for model 18 is: 2.695
> Kabsch RMSD of backb atoms in res. *[1..86],for model 19 is: 3.610
> Kabsch RMSD of backb atoms in res. *[1..86],for model 20 is: 2.053
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..86], is: 2.470
> Range of RMSD values to reference struct. is 1.499 to 4.156
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 1 is: 2.115
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 2 is: 2.513
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 3 is: 2.510
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 4 is: 2.883
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 5 is: 2.333
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 6 is: 2.295
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 7 is: 2.790
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 8 is: 1.899 (*)
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 9 is: 3.172
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 10 is: 3.118
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 11 is: 2.566
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 12 is: 3.128
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 13 is: 2.901
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 14 is: 4.369
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 15 is: 2.464
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 16 is: 3.140
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 17 is: 2.120
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 18 is: 3.045
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 19 is: 3.838
> Kabsch RMSD of heavy atoms in res. *[1..86],for model 20 is: 2.419
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..86], is: 2.781
> Range of RMSD values to reference struct. is 1.899 to 4.369
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 2.5 0.4 0.4
All heavy atoms 2.8 0.8 0.8
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 >>>----------+
| |
| HR4694F_R3Cons_em_bcr3_020.rin 0.0 1500 residues |
| |
| Ramachandran plot: 98.2% core 1.8% allow 0.0% gener 0.0% disall |
| |
+| All Ramachandrans: 1 labelled residues (out of1500) |
| Chi1-chi2 plots: 0 labelled residues (out of 880) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties - page $num_n
JPEG for all model Residue Properties - page $num_n
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
8 -0.43
9 -0.89
10 -0.73
11 0.37
12 -0.65
13 0.53
14 -0.65
15 -0.52
16 0.06
17 -0.71
18 -1.03
19 -0.70
20 -0.52
21 -0.47
22 0.32
23 0.03
24 0.42
25 -1.02
26 -0.13
27 -0.15
28 0.80
29 0.20
30 -0.20
31 0.77
32 0.47
33 1.07
34 0.84
35 -0.79
36 0.43
37 0.40
38 0.93
39 0.57
40 0.65
41 -0.12
42 -0.48
43 0.87
44 -0.75
45 -0.29
46 0.46
47 0.12
48 -1.20
49 -0.23
50 -0.60
51 0.38
52 0.05
53 -0.21
54 0.05
55 -0.63
56 -0.32
57 1.14
58 -0.44
59 -0.42
60 -0.44
61 0.35
62 0.29
63 -0.67
64 0.79
65 0.17
66 0.00
67 -0.37
68 -0.41
69 0.80
70 -0.05
71 -1.14
72 -0.71
73 0.97
74 -1.05
75 -0.52
76 -0.46
77 -0.42
78 0.31
79 -0.51
80 -0.12
81 -1.14
82 -0.72
#Reported_Model_Average -0.112
#Overall_Average_Reported -0.112
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
8 0.33
9 -0.89
10 -0.61
11 0.49
12 0.03
13 0.58
14 -0.02
15 0.18
16 0.06
17 -0.06
18 0.06
19 -0.16
20 -0.10
21 -0.62
22 0.45
23 -0.22
24 0.42
25 -1.02
26 0.48
27 0.15
28 0.80
29 0.44
30 0.13
31 0.78
32 -0.95
33 0.96
34 0.79
35 0.03
36 0.30
37 0.82
38 0.93
39 0.74
40 0.58
41 -0.08
42 -0.09
43 0.87
44 0.05
45 -0.10
46 0.46
47 0.65
48 -0.42
49 0.24
50 -0.60
51 0.44
52 -0.16
53 -0.08
54 0.46
55 0.03
56 0.06
57 1.14
58 0.39
59 0.43
60 0.26
61 0.35
62 0.56
63 -0.67
64 0.91
65 0.44
66 0.41
67 -0.10
68 -0.72
69 0.58
70 -0.03
71 -0.16
72 0.02
73 0.97
74 -0.19
75 0.27
76 0.03
77 0.44
78 0.44
79 -0.16
80 0.25
81 -0.13
82 0.08
#Reported_Model_Average 0.179
#Overall_Average_Reported 0.179
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
8 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 0.47 -0.10 -0.10
9 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
10 -0.35 0.09 -0.35 -0.35 -0.35 0.26 -0.35 0.09 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 1.07 -0.35 -0.35 -0.35 -0.35 0.26
11 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 0.71 0.71 0.71 0.71 1.18 0.71 0.71
12 0.84 0.84 0.19 0.19 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.84 0.19 0.19 0.19 0.19 0.19
13 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
14 -0.56 0.37 0.37 0.37 0.37 -0.56 0.37 0.37 -0.56 0.37 -0.56 -0.56 -0.56 0.37 -0.56 -0.56 0.37 0.37 0.37 0.37
15 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
16 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
17 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
18 -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
19 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
20 -1.12 0.19 0.19 0.19 0.19 -1.12 0.19 -1.12 0.19 0.19 0.19 -1.12 0.19 0.19 -1.12 0.19 0.19 0.19 0.19 0.84
21 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
22 0.44 0.08 0.08 0.44 0.08 0.44 0.08 0.44 0.08 0.08 0.08 0.44 0.44 0.08 0.44 0.08 0.44 0.08 0.44 0.44
23 0.71 0.44 0.71 0.44 0.71 0.44 0.71 0.44 0.44 0.71 0.44 0.44 0.71 1.18 0.71 0.71 0.44 0.44 0.16 0.44
24 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01
25 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
26 -0.41 0.24 -0.41 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 -0.41 0.24 -0.41 -0.41 -0.41 0.24 -0.41 0.24 -0.41
27 -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
28 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
29 -0.09 -0.74 -0.74 -0.09 -0.09 -0.74 -0.09 -0.74 -0.74 -0.74 -0.74 -0.74 -0.09 -0.74 -0.74 -0.09 -0.74 -0.09 -0.09 -0.74
30 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
31 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
32 0.56 0.56 0.56 0.56 0.56 0.56 0.56 1.10 0.56 1.10 1.10 0.56 1.10 0.56 1.10 1.10 0.56 0.56 0.56 1.10
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 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
34 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
35 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
36 0.66 0.66 -0.50 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66
37 0.66 0.07 0.07 0.07 0.66 0.07 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.07 0.07 0.07 0.66
38 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
39 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
40 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.90 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
41 -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 0.23 -0.83
42 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 -0.44 -0.44 0.71 -0.44 0.71 0.71 0.71 0.71 0.71
43 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
44 0.77 0.77 0.77 0.77 1.06 1.06 1.06 0.77 0.77 1.06 1.06 0.77 0.77 1.06 0.29 1.06 0.77 0.77 0.77 0.29
45 -0.28 -0.54 -0.28 -0.54 -0.54 -0.28 -0.28 -0.28 0.81 -0.94 -0.94 -0.28 -0.94 -0.54 -0.94 -0.94 -0.54 0.81 -0.54 0.81
46 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.59
47 0.04 0.04 0.04 0.04 0.28 0.04 0.04 0.28 0.04 0.04 0.04 0.28 0.04 0.04 0.04 0.04 0.28 0.04 0.04 0.28
48 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 -0.35 1.29 1.29 1.29 1.29 1.29 1.29 1.29 -0.81 1.29
49 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
50 -0.52 0.14 0.59 0.14 0.59 0.14 -0.52 0.14 -0.52 -0.52 0.14 0.59 -0.52 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52
51 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
52 1.09 1.09 1.09 1.09 1.30 1.30 1.09 1.30 1.09 1.09 1.09 1.30 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09
53 -0.41 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 -0.41 0.84 0.84 0.84 0.84 0.84
54 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35
55 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
56 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
57 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
58 -0.37 0.41 -0.37 -0.37 -0.37 0.41 -0.37 0.41 0.41 0.41 0.41 -0.37 0.41 0.41 0.41 -0.37 0.41 -0.37 -0.37 -0.37
59 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
60 0.55 -1.54 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 0.55 0.55
61 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88
62 1.50 1.07 1.50 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.50
63 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
64 1.62 1.62 1.62 1.62 1.62 0.96 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62
65 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 0.51 0.23 0.23 0.23 0.23 0.23 0.23
66 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
67 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
68 0.93 0.93 0.93 0.81 0.93 0.93 0.93 0.81 0.81 0.81 0.81 0.93 0.93 0.81 0.93 0.93 0.93 0.81 0.93 0.93
69 0.17 0.59 0.59 0.17 0.17 0.17 0.17 0.17 0.59 0.17 0.59 0.17 0.59 0.17 0.17 0.17 0.17 0.17 0.17 0.17
70 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42
71 1.06 1.06 1.06 1.06 1.06 1.06 1.06 0.77 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
72 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.08 0.55 0.55 0.55 0.08 0.55 0.55 0.55 0.55 0.55 0.55
73 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
74 -0.46 0.28 -0.46 0.28 0.28 0.28 0.28 -0.46 0.28 0.28 0.28 0.28 0.28 0.28 -0.59 0.28 0.28 0.28 0.28 0.28
75 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 -0.42 0.41 0.41 0.41 0.41 0.41
76 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
77 0.80 0.80 0.80 0.80 0.80 0.80 -0.49 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 -0.05 0.80 0.80
78 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
79 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 -0.68 0.41
80 0.44 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.71 1.18 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
81 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68
82 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 -0.59 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.04
#Reported_Model_Average 0.409 0.443 0.428 0.450 0.503 0.435 0.436 0.445 0.465 0.421 0.448 0.399 0.453 0.459 0.368 0.437 0.458 0.471 0.413 0.476
#Overall_Average_Reported 0.441
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
8 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 0.47 -0.10 -0.10
9 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
10 -0.35 0.09 -0.35 -0.35 -0.35 0.26 -0.35 0.09 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 1.07 -0.35 -0.35 -0.35 -0.35 0.26
11 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 0.71 0.71 0.71 0.71 1.18 0.71 0.71
12 0.84 0.84 0.19 0.19 0.84 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.84 0.84 0.19 0.19 0.19 0.19 0.19
13 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
14 -0.56 0.37 0.37 0.37 0.37 -0.56 0.37 0.37 -0.56 0.37 -0.56 -0.56 -0.56 0.37 -0.56 -0.56 0.37 0.37 0.37 0.37
15 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
16 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
17 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
18 -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
19 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
20 -1.12 0.19 0.19 0.19 0.19 -1.12 0.19 -1.12 0.19 0.19 0.19 -1.12 0.19 0.19 -1.12 0.19 0.19 0.19 0.19 0.84
21 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
22 0.44 0.08 0.08 0.44 0.08 0.44 0.08 0.44 0.08 0.08 0.08 0.44 0.44 0.08 0.44 0.08 0.44 0.08 0.44 0.44
23 0.71 0.44 0.71 0.44 0.71 0.44 0.71 0.44 0.44 0.71 0.44 0.44 0.71 1.18 0.71 0.71 0.44 0.44 0.16 0.44
24 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01 -1.01
25 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
26 -0.41 0.24 -0.41 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 -0.41 0.24 -0.41 -0.41 -0.41 0.24 -0.41 0.24 -0.41
27 -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
28 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
29 -0.09 -0.74 -0.74 -0.09 -0.09 -0.74 -0.09 -0.74 -0.74 -0.74 -0.74 -0.74 -0.09 -0.74 -0.74 -0.09 -0.74 -0.09 -0.09 -0.74
30 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
31 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
32 0.56 0.56 0.56 0.56 0.56 0.56 0.56 1.10 0.56 1.10 1.10 0.56 1.10 0.56 1.10 1.10 0.56 0.56 0.56 1.10
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 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
34 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
35 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
36 0.66 0.66 -0.50 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66
37 0.66 0.07 0.07 0.07 0.66 0.07 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.07 0.07 0.07 0.66
38 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
39 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
40 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.90 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
41 -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 0.23 -0.83
42 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 -0.44 -0.44 0.71 -0.44 0.71 0.71 0.71 0.71 0.71
43 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
44 0.77 0.77 0.77 0.77 1.06 1.06 1.06 0.77 0.77 1.06 1.06 0.77 0.77 1.06 0.29 1.06 0.77 0.77 0.77 0.29
45 -0.28 -0.54 -0.28 -0.54 -0.54 -0.28 -0.28 -0.28 0.81 -0.94 -0.94 -0.28 -0.94 -0.54 -0.94 -0.94 -0.54 0.81 -0.54 0.81
46 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.59
47 0.04 0.04 0.04 0.04 0.28 0.04 0.04 0.28 0.04 0.04 0.04 0.28 0.04 0.04 0.04 0.04 0.28 0.04 0.04 0.28
48 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 -0.35 1.29 1.29 1.29 1.29 1.29 1.29 1.29 -0.81 1.29
49 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
50 -0.52 0.14 0.59 0.14 0.59 0.14 -0.52 0.14 -0.52 -0.52 0.14 0.59 -0.52 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52
51 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
52 1.09 1.09 1.09 1.09 1.30 1.30 1.09 1.30 1.09 1.09 1.09 1.30 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09
53 -0.41 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 -0.41 0.84 0.84 0.84 0.84 0.84
54 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35
55 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
56 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
57 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
58 -0.37 0.41 -0.37 -0.37 -0.37 0.41 -0.37 0.41 0.41 0.41 0.41 -0.37 0.41 0.41 0.41 -0.37 0.41 -0.37 -0.37 -0.37
59 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
60 0.55 -1.54 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 0.55 0.55
61 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88
62 1.50 1.07 1.50 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.07 1.50
63 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
64 1.62 1.62 1.62 1.62 1.62 0.96 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62 1.62
65 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 0.51 0.23 0.23 0.23 0.23 0.23 0.23
66 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
67 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
68 0.93 0.93 0.93 0.81 0.93 0.93 0.93 0.81 0.81 0.81 0.81 0.93 0.93 0.81 0.93 0.93 0.93 0.81 0.93 0.93
69 0.17 0.59 0.59 0.17 0.17 0.17 0.17 0.17 0.59 0.17 0.59 0.17 0.59 0.17 0.17 0.17 0.17 0.17 0.17 0.17
70 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42
71 1.06 1.06 1.06 1.06 1.06 1.06 1.06 0.77 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
72 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.08 0.55 0.55 0.55 0.08 0.55 0.55 0.55 0.55 0.55 0.55
73 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
74 -0.46 0.28 -0.46 0.28 0.28 0.28 0.28 -0.46 0.28 0.28 0.28 0.28 0.28 0.28 -0.59 0.28 0.28 0.28 0.28 0.28
75 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 -0.42 0.41 0.41 0.41 0.41 0.41
76 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
77 0.80 0.80 0.80 0.80 0.80 0.80 -0.49 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 -0.05 0.80 0.80
78 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
79 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 0.41 -0.68 0.41
80 0.44 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.71 1.18 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
81 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68
82 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 -0.59 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.04
#Reported_Model_Average 0.409 0.443 0.428 0.450 0.503 0.435 0.436 0.445 0.465 0.421 0.448 0.399 0.453 0.459 0.368 0.437 0.458 0.471 0.413 0.476
#Overall_Average_Reported 0.441
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
8.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 0 0
10.000 0 2 0 0 0 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 1 0 0 0 0 2 1 0 0 0 0 1 1 0 1 1 0 0 0 0
13.000 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 0
14.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
15.000 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
16.000 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 1 0 1 1
17.000 1 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 1 1 1 1
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
20.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 1 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 1 0 0 0 0 0 0 0 1 1 0 1 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
29.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
30.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
31.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
32.000 0 0 0 1 0 1 0 0 1 1 1 0 0 1 0 1 0 1 0 1
33.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 0
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
39.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
40.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
41.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
42.000 0 0 0 3 0 0 0 0 0 0 0 8 0 0 0 0 0 1 0 0
43.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
44.000 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0
45.000 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2
46.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
47.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
48.000 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1
49.000 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0
50.000 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1
51.000 1 0 0 1 0 0 1 0 1 1 1 1 1 1 1 0 1 1 1 1
52.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
53.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
54.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
55.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
56.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
57.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
58.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
60.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 0 0 1 1 1 0 0 1 0 1 0 1 0 1
65.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
66.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 1 0 0 0 0 1 1 0 1 1 0 0 0 0
76.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
77.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
78.000 1 0 0 1 0 0 1 0 1 1 1 1 1 1 1 0 1 2 1 1
79.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
80.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
81.000 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1
82.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.080 0.080 0.080 0.187 0.053 0.133 0.133 0.107 0.160 0.080 0.080 0.240 0.080 0.133 0.107 0.213 0.107 0.187 0.107 0.173
#Overall_Average_Reported 0.126
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.485: 0
: 1396:A 75 GLU 1HG :A 12 ARG 1HB : -0.468: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.428: 0
#sum2 ::2.15 clashscore : 2.15 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155666 potential dots:9729.0 A^2:3 bumps:3 bumps B<40:469.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.493: 0
: 1396:A 10 ILE 2HD1 :A 10 ILE C : -0.463: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.447: 0
#sum2 ::2.15 clashscore : 2.15 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155399 potential dots:9712.0 A^2:3 bumps:3 bumps B<40:472.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.481: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.476: 0
: 1396:A 45 ILE O :A 48 CYS SG : -0.401: 0
#sum2 ::2.15 clashscore : 2.15 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155503 potential dots:9719.0 A^2:3 bumps:3 bumps B<40:502 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.502: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.468: 0
: 1396:A 44 LEU 2HB :A 49 CYS SG : -0.464: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.442: 0
: 1396:A 42 ARG NE :A 42 ARG HA : -0.427: 0
: 1396:A 17 ASN 2HB :A 42 ARG NH1 : -0.402: 0
: 1396:A 1 HIS O :A 2 MET 2HB : -0.417: 0
: 1396:A 13 VAL 1HG2 :A 35 LEU 1HD2 : -0.413: 0
#sum2 ::5.73 clashscore : 5.73 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155531 potential dots:9721.0 A^2:8 bumps:8 bumps B<40:472.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.452: 0
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.443: 0
: 1396:A 1 HIS O :A 2 MET 2HB : -0.419: 0
#sum2 ::2.15 clashscore : 2.15 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155489 potential dots:9718.0 A^2:3 bumps:3 bumps B<40:469.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 44 LEU 2HB :A 49 CYS SG : -0.519: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.470: 0
: 1396:A 75 GLU 1HG :A 12 ARG 1HB : -0.451: 0
: 1396:A 22 VAL 2HG2 :A 12 ARG 1HG : -0.427: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.425: 0
#sum2 ::3.58 clashscore : 3.58 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155498 potential dots:9719.0 A^2:5 bumps:5 bumps B<40:498.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.502: 0
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.440: 0
: 1396:A 25 ALA 3HB :A 9 PRO 1HB : -0.428: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.423: 0
: 1396:A 75 GLU 1HG :A 12 ARG 1HB : -0.419: 0
: 1396:A 1 HIS O :A 2 MET 2HB : -0.402: 0
#sum2 ::4.30 clashscore : 4.30 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155646 potential dots:9728.0 A^2:6 bumps:6 bumps B<40:475.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.538: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.457: 0
: 1396:A 13 VAL 1HG2 :A 35 LEU 1HD2 : -0.411: 0
: 1396:A 82 GLU 1HB :A 48 CYS 1HB : -0.400: 0
#sum2 ::2.87 clashscore : 2.87 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155349 potential dots:9709.0 A^2:4 bumps:4 bumps B<40:477.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.536: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.448: 0
: 1396:A 13 VAL 1HG2 :A 35 LEU 1HD2 : -0.439: 0
: 1396:A 10 ILE 2HD1 :A 10 ILE C : -0.413: 0
: 1396:A 50 ALA 2HB :A 81 LEU 1HD1 : -0.411: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.401: 0
#sum2 ::4.30 clashscore : 4.30 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155330 potential dots:9708.0 A^2:6 bumps:6 bumps B<40:471.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.480: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.467: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.450: 0
#sum2 ::2.15 clashscore : 2.15 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155477 potential dots:9717.0 A^2:3 bumps:3 bumps B<40:475.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.503: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.476: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.417: 0
#sum2 ::2.15 clashscore : 2.15 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155480 potential dots:9718.0 A^2:3 bumps:3 bumps B<40:467.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 42 ARG HA :A 42 ARG 1HH1 : -0.566: 0
: 1396:A 42 ARG 1HH1 :A 42 ARG CA : -0.528: 0
: 1396:A 42 ARG NH1 :A 42 ARG 2HB : -0.491: 0
: 1396:A 42 ARG CZ :A 42 ARG 2HB : -0.432: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.492: 0
: 1396:A 13 VAL 1HG2 :A 35 LEU 1HD2 : -0.451: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.424: 0
: 1396:A 75 GLU HA :A 12 ARG O : -0.409: 0
: 1396:A 50 ALA 2HB :A 81 LEU 1HD1 : -0.405: 0
#sum2 ::6.45 clashscore : 6.45 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155410 potential dots:9713.0 A^2:9 bumps:9 bumps B<40:465.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.535: 0
: 1396:A 75 GLU 1HG :A 12 ARG 1HB : -0.468: 0
: 1396:A 83 ASN O :A 84 VAL HB : -0.434: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.426: 0
: 1396:A 1 HIS O :A 2 MET 2HB : -0.400: 0
#sum2 ::3.58 clashscore : 3.58 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155329 potential dots:9708.0 A^2:5 bumps:5 bumps B<40:453.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.546: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.485: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.442: 0
: 1396:A 10 ILE 2HD1 :A 10 ILE C : -0.431: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.415: 0
#sum2 ::3.58 clashscore : 3.58 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155320 potential dots:9708.0 A^2:5 bumps:5 bumps B<40:490.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 75 GLU 2HG :A 12 ARG 1HB : -0.536: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.482: 0
: 1396:A 5 SER 2HB :A 6 PRO 1HD : -0.430: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.427: 0
: 1396:A 1 HIS O :A 2 MET 2HB : -0.426: 0
: 1396:A 1 HIS O :A 2 MET CB : -0.413: 0
: 1396:A 25 ALA 3HB :A 9 PRO 1HB : -0.407: 0
#sum2 ::5.01 clashscore : 5.01 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155462 potential dots:9716.0 A^2:7 bumps:7 bumps B<40:453 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 44 LEU 2HB :A 49 CYS SG : -0.566: 0
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.514: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.509: 0
: 1396:A 5 SER C :A 4 LYS O : -0.475: 0
: 1396:A 25 ALA 3HB :A 9 PRO 1HB : -0.464: 0
: 1396:A 75 GLU 1HG :A 12 ARG 1HB : -0.457: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.442: 0
: 1396:A 54 ILE 1HG1 :A 59 LYS 1HG : -0.403: 0
: 1396:A 50 ALA 2HB :A 81 LEU 1HD2 : -0.400: 0
#sum2 ::6.45 clashscore : 6.45 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155596 potential dots:9725.0 A^2:9 bumps:9 bumps B<40:437.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.496: 0
: 1396:A 1 HIS O :A 2 MET 1HB : -0.461: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.454: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.439: 0
: 1396:A 50 ALA 2HB :A 81 LEU 1HD1 : -0.408: 0
#sum2 ::3.58 clashscore : 3.58 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155529 potential dots:9721.0 A^2:5 bumps:5 bumps B<40:471.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.493: 0
: 1396:A 48 CYS SG :A 45 ILE 1HD1 : -0.483: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.464: 0
: 1396:A 78 VAL CG1 :A 49 CYS SG : -0.444: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.430: 0
: 1396:A 25 ALA 3HB :A 9 PRO 1HB : -0.441: 0
: 1396:A 42 ARG NH1 :A 17 ASN 2HB : -0.413: 0
#sum2 ::5.01 clashscore : 5.01 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155497 potential dots:9719.0 A^2:7 bumps:7 bumps B<40:455.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.555: 0
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.520: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.441: 0
: 1396:A 13 VAL 1HG2 :A 35 LEU 1HD2 : -0.434: 0
#sum2 ::2.87 clashscore : 2.87 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155496 potential dots:9718.0 A^2:4 bumps:4 bumps B<40:465.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1396:A 17 ASN 1HB :A 16 PRO O : -0.515: 0
: 1396:A 19 GLN 1HB :A 15 LEU 1HB : -0.486: 0
: 1396:A 51 VAL 2HG2 :A 78 VAL 2HG2 : -0.453: 0
: 1396:A 50 ALA 2HB :A 81 LEU 1HD1 : -0.452: 0
: 1396:A 32 ARG 1HB :A 64 TRP 2HB : -0.433: 0
: 1396:A 48 CYS SG :A 45 ILE 2HG1 : -0.422: 0
: 1396:A 86 LEU 1HB :A 45 ILE 3HG2 : -0.405: 0
#sum2 ::5.01 clashscore : 5.01 clashscore B<40
#summary::1396 atoms:1396 atoms B<40:155570 potential dots:9723.0 A^2:7 bumps:7 bumps B<40:490.8 score
Output from PDB validation software
Summary from PDB validation
May. 10, 09:45:06 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 0.8 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
-7.8 CYS A 27 1 N - CA - CB 102.7 110.5
-8.0 CYS A 48 1 N - CA - CB 102.5 110.5
-8.1 CYS A 49 1 N - CA - CB 102.4 110.5
-7.6 CYS A 27 2 N - CA - CB 102.9 110.5
-7.7 CYS A 48 2 N - CA - CB 102.8 110.5
-7.8 CYS A 49 2 N - CA - CB 102.7 110.5
-7.7 CYS A 27 3 N - CA - CB 102.8 110.5
-8.0 CYS A 48 3 N - CA - CB 102.5 110.5
-8.0 CYS A 49 3 N - CA - CB 102.5 110.5
-7.5 CYS A 27 4 N - CA - CB 103.0 110.5
-8.0 CYS A 48 4 N - CA - CB 102.5 110.5
-7.9 CYS A 49 4 N - CA - CB 102.6 110.5
-7.8 CYS A 48 5 N - CA - CB 102.7 110.5
-8.0 CYS A 49 5 N - CA - CB 102.5 110.5
-7.8 CYS A 27 6 N - CA - CB 102.7 110.5
-7.6 CYS A 48 6 N - CA - CB 102.9 110.5
-7.8 CYS A 49 6 N - CA - CB 102.7 110.5
-7.7 CYS A 27 7 N - CA - CB 102.8 110.5
-7.8 CYS A 48 7 N - CA - CB 102.7 110.5
-7.9 CYS A 49 7 N - CA - CB 102.6 110.5
-7.8 CYS A 27 8 N - CA - CB 102.7 110.5
-7.8 CYS A 48 8 N - CA - CB 102.7 110.5
-7.9 CYS A 49 8 N - CA - CB 102.6 110.5
-7.7 CYS A 27 9 N - CA - CB 102.8 110.5
-8.0 CYS A 48 9 N - CA - CB 102.5 110.5
-7.9 CYS A 49 9 N - CA - CB 102.6 110.5
-7.7 CYS A 27 10 N - CA - CB 102.8 110.5
-7.8 CYS A 48 10 N - CA - CB 102.7 110.5
-8.0 CYS A 49 10 N - CA - CB 102.5 110.5
-7.6 CYS A 27 11 N - CA - CB 102.9 110.5
-7.9 CYS A 48 11 N - CA - CB 102.6 110.5
-7.8 CYS A 49 11 N - CA - CB 102.7 110.5
-7.5 CYS A 27 12 N - CA - CB 103.0 110.5
-7.8 CYS A 48 12 N - CA - CB 102.7 110.5
-7.9 CYS A 49 12 N - CA - CB 102.6 110.5
-7.7 CYS A 27 13 N - CA - CB 102.8 110.5
-8.0 CYS A 48 13 N - CA - CB 102.5 110.5
-7.8 CYS A 49 13 N - CA - CB 102.7 110.5
-7.9 CYS A 48 14 N - CA - CB 102.6 110.5
-7.9 CYS A 49 14 N - CA - CB 102.6 110.5
-7.6 CYS A 27 15 N - CA - CB 102.9 110.5
-8.0 CYS A 49 15 N - CA - CB 102.5 110.5
-7.6 CYS A 27 16 N - CA - CB 102.9 110.5
-7.8 CYS A 48 16 N - CA - CB 102.7 110.5
-7.7 CYS A 49 16 N - CA - CB 102.8 110.5
-8.0 CYS A 48 17 N - CA - CB 102.5 110.5
-7.8 CYS A 49 17 N - CA - CB 102.7 110.5
-7.6 CYS A 27 18 N - CA - CB 102.9 110.5
-7.9 CYS A 48 18 N - CA - CB 102.6 110.5
-8.0 CYS A 49 18 N - CA - CB 102.5 110.5
-7.8 CYS A 48 19 N - CA - CB 102.7 110.5
-7.6 CYS A 49 19 N - CA - CB 102.9 110.5
-7.7 CYS A 27 20 N - CA - CB 102.8 110.5
-8.0 CYS A 48 20 N - CA - CB 102.5 110.5
-7.8 CYS A 49 20 N - CA - CB 102.7 110.5
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A GLN 7 1HE2
1 A GLN 7 2HE2
1 A ASN 17 1HD2
1 A ASN 17 2HD2
1 A GLN 19 1HE2
1 A GLN 19 2HE2
1 A GLN 55 1HE2
1 A GLN 55 2HE2
1 A ASN 83 1HD2
1 A ASN 83 2HD2
2 A GLN 7 1HE2
2 A GLN 7 2HE2
2 A ASN 17 1HD2
2 A ASN 17 2HD2
2 A GLN 19 1HE2
2 A GLN 19 2HE2
2 A GLN 55 1HE2
2 A GLN 55 2HE2
2 A ASN 83 1HD2
2 A ASN 83 2HD2
3 A GLN 7 1HE2
3 A GLN 7 2HE2
3 A ASN 17 1HD2
3 A ASN 17 2HD2
3 A GLN 19 1HE2
3 A GLN 19 2HE2
3 A GLN 55 1HE2
3 A GLN 55 2HE2
3 A ASN 83 1HD2
3 A ASN 83 2HD2
4 A GLN 7 1HE2
4 A GLN 7 2HE2
4 A ASN 17 1HD2
4 A ASN 17 2HD2
4 A GLN 19 1HE2
4 A GLN 19 2HE2
4 A GLN 55 1HE2
4 A GLN 55 2HE2
4 A ASN 83 1HD2
4 A ASN 83 2HD2
5 A GLN 7 1HE2
5 A GLN 7 2HE2
5 A ASN 17 1HD2
5 A ASN 17 2HD2
5 A GLN 19 1HE2
5 A GLN 19 2HE2
5 A GLN 55 1HE2
5 A GLN 55 2HE2
5 A ASN 83 1HD2
5 A ASN 83 2HD2
6 A GLN 7 1HE2
6 A GLN 7 2HE2
6 A ASN 17 1HD2
6 A ASN 17 2HD2
6 A GLN 19 1HE2
6 A GLN 19 2HE2
6 A GLN 55 1HE2
6 A GLN 55 2HE2
6 A ASN 83 1HD2
6 A ASN 83 2HD2
7 A GLN 7 1HE2
7 A GLN 7 2HE2
7 A ASN 17 1HD2
7 A ASN 17 2HD2
7 A GLN 19 1HE2
7 A GLN 19 2HE2
7 A GLN 55 1HE2
7 A GLN 55 2HE2
7 A ASN 83 1HD2
7 A ASN 83 2HD2
8 A GLN 7 1HE2
8 A GLN 7 2HE2
8 A ASN 17 1HD2
8 A ASN 17 2HD2
8 A GLN 19 1HE2
8 A GLN 19 2HE2
8 A GLN 55 1HE2
8 A GLN 55 2HE2
8 A ASN 83 1HD2
8 A ASN 83 2HD2
9 A GLN 7 1HE2
9 A GLN 7 2HE2
9 A ASN 17 1HD2
9 A ASN 17 2HD2
9 A GLN 19 1HE2
9 A GLN 19 2HE2
9 A GLN 55 1HE2
9 A GLN 55 2HE2
9 A ASN 83 1HD2
9 A ASN 83 2HD2
10 A GLN 7 1HE2
10 A GLN 7 2HE2
10 A ASN 17 1HD2
10 A ASN 17 2HD2
10 A GLN 19 1HE2
10 A GLN 19 2HE2
10 A GLN 55 1HE2
10 A GLN 55 2HE2
10 A ASN 83 1HD2
10 A ASN 83 2HD2
11 A GLN 7 1HE2
11 A GLN 7 2HE2
11 A ASN 17 1HD2
11 A ASN 17 2HD2
11 A GLN 19 1HE2
11 A GLN 19 2HE2
11 A GLN 55 1HE2
11 A GLN 55 2HE2
11 A ASN 83 1HD2
11 A ASN 83 2HD2
12 A GLN 7 1HE2
12 A GLN 7 2HE2
12 A ASN 17 1HD2
12 A ASN 17 2HD2
12 A GLN 19 1HE2
12 A GLN 19 2HE2
12 A GLN 55 1HE2
12 A GLN 55 2HE2
12 A ASN 83 1HD2
12 A ASN 83 2HD2
13 A GLN 7 1HE2
13 A GLN 7 2HE2
13 A ASN 17 1HD2
13 A ASN 17 2HD2
13 A GLN 19 1HE2
13 A GLN 19 2HE2
13 A GLN 55 1HE2
13 A GLN 55 2HE2
13 A ASN 83 1HD2
13 A ASN 83 2HD2
14 A GLN 7 1HE2
14 A GLN 7 2HE2
14 A ASN 17 1HD2
14 A ASN 17 2HD2
14 A GLN 19 1HE2
14 A GLN 19 2HE2
14 A GLN 55 1HE2
14 A GLN 55 2HE2
14 A ASN 83 1HD2
14 A ASN 83 2HD2
15 A GLN 7 1HE2
15 A GLN 7 2HE2
15 A ASN 17 1HD2
15 A ASN 17 2HD2
15 A GLN 19 1HE2
15 A GLN 19 2HE2
15 A GLN 55 1HE2
15 A GLN 55 2HE2
15 A ASN 83 1HD2
15 A ASN 83 2HD2
16 A GLN 7 1HE2
16 A GLN 7 2HE2
16 A ASN 17 1HD2
16 A ASN 17 2HD2
16 A GLN 19 1HE2
16 A GLN 19 2HE2
16 A GLN 55 1HE2
16 A GLN 55 2HE2
16 A ASN 83 1HD2
16 A ASN 83 2HD2
17 A GLN 7 1HE2
17 A GLN 7 2HE2
17 A ASN 17 1HD2
17 A ASN 17 2HD2
17 A GLN 19 1HE2
17 A GLN 19 2HE2
17 A GLN 55 1HE2
17 A GLN 55 2HE2
17 A ASN 83 1HD2
17 A ASN 83 2HD2
18 A GLN 7 1HE2
18 A GLN 7 2HE2
18 A ASN 17 1HD2
18 A ASN 17 2HD2
18 A GLN 19 1HE2
18 A GLN 19 2HE2
18 A GLN 55 1HE2
18 A GLN 55 2HE2
18 A ASN 83 1HD2
18 A ASN 83 2HD2
19 A GLN 7 1HE2
19 A GLN 7 2HE2
19 A ASN 17 1HD2
19 A ASN 17 2HD2
19 A GLN 19 1HE2
19 A GLN 19 2HE2
19 A GLN 55 1HE2
19 A GLN 55 2HE2
19 A ASN 83 1HD2
19 A ASN 83 2HD2
20 A GLN 7 1HE2
20 A GLN 7 2HE2
20 A ASN 17 1HD2
20 A ASN 17 2HD2
20 A GLN 19 1HE2
20 A GLN 19 2HE2
20 A GLN 55 1HE2
20 A GLN 55 2HE2
20 A ASN 83 1HD2
20 A ASN 83 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 1) HD1
ASP( 1 A 33) HD2
GLU( 1 A 47) HE2
ASP( 1 A 56) HD2
GLU( 1 A 58) HE2
ASP( 1 A 65) HD2
ASP( 1 A 67) HD2
GLU( 1 A 74) HE2
GLU( 1 A 75) HE2
HIS( 1 A 77) HD1
GLU( 1 A 79) HE2
GLU( 1 A 82) HE2
HIS( 2 A 1) HD1
ASP( 2 A 33) HD2
GLU( 2 A 47) HE2
ASP( 2 A 56) HD2
GLU( 2 A 58) HE2
ASP( 2 A 65) HD2
ASP( 2 A 67) HD2
GLU( 2 A 74) HE2
GLU( 2 A 75) HE2
HIS( 2 A 77) HD1
GLU( 2 A 79) HE2
GLU( 2 A 82) HE2
HIS( 3 A 1) HD1
ASP( 3 A 33) HD2
GLU( 3 A 47) HE2
ASP( 3 A 56) HD2
GLU( 3 A 58) HE2
ASP( 3 A 65) HD2
ASP( 3 A 67) HD2
GLU( 3 A 74) HE2
GLU( 3 A 75) HE2
HIS( 3 A 77) HD1
GLU( 3 A 79) HE2
GLU( 3 A 82) HE2
HIS( 4 A 1) HD1
ASP( 4 A 33) HD2
GLU( 4 A 47) HE2
ASP( 4 A 56) HD2
GLU( 4 A 58) HE2
ASP( 4 A 65) HD2
ASP( 4 A 67) HD2
GLU( 4 A 74) HE2
GLU( 4 A 75) HE2
HIS( 4 A 77) HD1
GLU( 4 A 79) HE2
GLU( 4 A 82) HE2
HIS( 5 A 1) HD1
ASP( 5 A 33) HD2
GLU( 5 A 47) HE2
ASP( 5 A 56) HD2
GLU( 5 A 58) HE2
ASP( 5 A 65) HD2
ASP( 5 A 67) HD2
GLU( 5 A 74) HE2
GLU( 5 A 75) HE2
HIS( 5 A 77) HD1
GLU( 5 A 79) HE2
GLU( 5 A 82) HE2
HIS( 6 A 1) HD1
ASP( 6 A 33) HD2
GLU( 6 A 47) HE2
ASP( 6 A 56) HD2
GLU( 6 A 58) HE2
ASP( 6 A 65) HD2
ASP( 6 A 67) HD2
GLU( 6 A 74) HE2
GLU( 6 A 75) HE2
HIS( 6 A 77) HD1
GLU( 6 A 79) HE2
GLU( 6 A 82) HE2
HIS( 7 A 1) HD1
ASP( 7 A 33) HD2
GLU( 7 A 47) HE2
ASP( 7 A 56) HD2
GLU( 7 A 58) HE2
ASP( 7 A 65) HD2
ASP( 7 A 67) HD2
GLU( 7 A 74) HE2
GLU( 7 A 75) HE2
HIS( 7 A 77) HD1
GLU( 7 A 79) HE2
GLU( 7 A 82) HE2
HIS( 8 A 1) HD1
ASP( 8 A 33) HD2
GLU( 8 A 47) HE2
ASP( 8 A 56) HD2
GLU( 8 A 58) HE2
ASP( 8 A 65) HD2
ASP( 8 A 67) HD2
GLU( 8 A 74) HE2
GLU( 8 A 75) HE2
HIS( 8 A 77) HD1
GLU( 8 A 79) HE2
GLU( 8 A 82) HE2
HIS( 9 A 1) HD1
ASP( 9 A 33) HD2
GLU( 9 A 47) HE2
ASP( 9 A 56) HD2
GLU( 9 A 58) HE2
ASP( 9 A 65) HD2
ASP( 9 A 67) HD2
GLU( 9 A 74) HE2
GLU( 9 A 75) HE2
HIS( 9 A 77) HD1
GLU( 9 A 79) HE2
GLU( 9 A 82) HE2
HIS( 10 A 1) HD1
ASP( 10 A 33) HD2
GLU( 10 A 47) HE2
ASP( 10 A 56) HD2
GLU( 10 A 58) HE2
ASP( 10 A 65) HD2
ASP( 10 A 67) HD2
GLU( 10 A 74) HE2
GLU( 10 A 75) HE2
HIS( 10 A 77) HD1
GLU( 10 A 79) HE2
GLU( 10 A 82) HE2
HIS( 11 A 1) HD1
ASP( 11 A 33) HD2
GLU( 11 A 47) HE2
ASP( 11 A 56) HD2
GLU( 11 A 58) HE2
ASP( 11 A 65) HD2
ASP( 11 A 67) HD2
GLU( 11 A 74) HE2
GLU( 11 A 75) HE2
HIS( 11 A 77) HD1
GLU( 11 A 79) HE2
GLU( 11 A 82) HE2
HIS( 12 A 1) HD1
ASP( 12 A 33) HD2
GLU( 12 A 47) HE2
ASP( 12 A 56) HD2
GLU( 12 A 58) HE2
ASP( 12 A 65) HD2
ASP( 12 A 67) HD2
GLU( 12 A 74) HE2
GLU( 12 A 75) HE2
HIS( 12 A 77) HD1
GLU( 12 A 79) HE2
GLU( 12 A 82) HE2
HIS( 13 A 1) HD1
ASP( 13 A 33) HD2
GLU( 13 A 47) HE2
ASP( 13 A 56) HD2
GLU( 13 A 58) HE2
ASP( 13 A 65) HD2
ASP( 13 A 67) HD2
GLU( 13 A 74) HE2
GLU( 13 A 75) HE2
HIS( 13 A 77) HD1
GLU( 13 A 79) HE2
GLU( 13 A 82) HE2
HIS( 14 A 1) HD1
ASP( 14 A 33) HD2
GLU( 14 A 47) HE2
ASP( 14 A 56) HD2
GLU( 14 A 58) HE2
ASP( 14 A 65) HD2
ASP( 14 A 67) HD2
GLU( 14 A 74) HE2
GLU( 14 A 75) HE2
HIS( 14 A 77) HD1
GLU( 14 A 79) HE2
GLU( 14 A 82) HE2
HIS( 15 A 1) HD1
ASP( 15 A 33) HD2
GLU( 15 A 47) HE2
ASP( 15 A 56) HD2
GLU( 15 A 58) HE2
ASP( 15 A 65) HD2
ASP( 15 A 67) HD2
GLU( 15 A 74) HE2
GLU( 15 A 75) HE2
HIS( 15 A 77) HD1
GLU( 15 A 79) HE2
GLU( 15 A 82) HE2
HIS( 16 A 1) HD1
ASP( 16 A 33) HD2
GLU( 16 A 47) HE2
ASP( 16 A 56) HD2
GLU( 16 A 58) HE2
ASP( 16 A 65) HD2
ASP( 16 A 67) HD2
GLU( 16 A 74) HE2
GLU( 16 A 75) HE2
HIS( 16 A 77) HD1
GLU( 16 A 79) HE2
GLU( 16 A 82) HE2
HIS( 17 A 1) HD1
ASP( 17 A 33) HD2
GLU( 17 A 47) HE2
ASP( 17 A 56) HD2
GLU( 17 A 58) HE2
ASP( 17 A 65) HD2
ASP( 17 A 67) HD2
GLU( 17 A 74) HE2
GLU( 17 A 75) HE2
HIS( 17 A 77) HD1
GLU( 17 A 79) HE2
GLU( 17 A 82) HE2
HIS( 18 A 1) HD1
ASP( 18 A 33) HD2
GLU( 18 A 47) HE2
ASP( 18 A 56) HD2
GLU( 18 A 58) HE2
ASP( 18 A 65) HD2
ASP( 18 A 67) HD2
GLU( 18 A 74) HE2
GLU( 18 A 75) HE2
HIS( 18 A 77) HD1
GLU( 18 A 79) HE2
GLU( 18 A 82) HE2
HIS( 19 A 1) HD1
ASP( 19 A 33) HD2
GLU( 19 A 47) HE2
ASP( 19 A 56) HD2
GLU( 19 A 58) HE2
ASP( 19 A 65) HD2
ASP( 19 A 67) HD2
GLU( 19 A 74) HE2
GLU( 19 A 75) HE2
HIS( 19 A 77) HD1
GLU( 19 A 79) HE2
GLU( 19 A 82) HE2
HIS( 20 A 1) HD1
ASP( 20 A 33) HD2
GLU( 20 A 47) HE2
ASP( 20 A 56) HD2
GLU( 20 A 58) HE2
ASP( 20 A 65) HD2
ASP( 20 A 67) HD2
GLU( 20 A 74) HE2
GLU( 20 A 75) HE2
HIS( 20 A 77) HD1
GLU( 20 A 79) HE2
GLU( 20 A 82) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
LEU( 1 A 86) O2
LEU( 2 A 86) O2
LEU( 3 A 86) O2
LEU( 4 A 86) O2
LEU( 5 A 86) O2
LEU( 6 A 86) O2
LEU( 7 A 86) O2
LEU( 8 A 86) O2
LEU( 9 A 86) O2
LEU( 10 A 86) O2
LEU( 11 A 86) O2
LEU( 12 A 86) O2
LEU( 13 A 86) O2
LEU( 14 A 86) O2
LEU( 15 A 86) O2
LEU( 16 A 86) O2
LEU( 17 A 86) O2
LEU( 18 A 86) O2
LEU( 19 A 86) O2
LEU( 20 A 86) O2
HR4694F_R3Cons_em_bcr3.pdb: Missing KEYWDS records
HR4694F_R3Cons_em_bcr3.pdb: Missing TITLE record