Detailed results of PFR193A_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 2719
# INTRA-RESIDUE RESTRAINTS (I=J) : 523
# SEQUENTIAL RESTRAINTS (I-J)=1 : 686
# BACKBONE-BACKBONE : 167
# BACKBONE-SIDE CHAIN : 137
# SIDE CHAIN-SIDE CHAIN : 382
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 271
# BACKBONE-BACKBONE : 25
# BACKBONE-SIDE CHAIN : 32
# SIDE CHAIN-SIDE CHAIN : 214
# LONG RANGE RESTRAINTS (I-J)>=5 : 1239
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 2719
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 1 2.5 0.0 2.5 0.0 0.0
GLU 2 1 9.0 2.0 0.0 7.0 0.0
PHE 3 3 23.0 7.5 2.5 13.0 0.0
PRO 4 0 29.5 9.5 1.5 18.5 0.0
ASP 5 0 23.5 6.0 0.5 17.0 0.0
LEU 6 11 29.5 6.0 1.5 22.0 0.0
THR 7 3 26.0 10.0 1.5 14.5 0.0
VAL 8 2 29.0 10.5 0.5 18.0 0.0
GLU 9 2 21.0 8.0 1.5 11.5 0.0
ILE 10 12 33.0 6.5 1.0 25.5 0.0
LYS 11 18 12.5 6.5 0.5 5.5 0.0
GLY 12 0 13.5 7.5 0.5 5.5 0.0
PRO 13 0 21.0 6.0 5.0 10.0 0.0
ASP 14 2 14.0 6.5 1.0 6.5 0.0
VAL 15 5 18.0 8.0 2.0 8.0 0.0
VAL 16 4 27.0 8.0 6.0 13.0 0.0
GLY 17 0 16.0 7.5 5.5 3.0 0.0
VAL 18 5 31.5 10.0 2.0 19.5 0.0
ASN 19 4 16.5 9.0 0.0 7.5 0.0
LYS 20 18 19.0 7.5 8.5 3.0 0.0
LEU 21 12 20.5 10.0 2.0 8.5 0.0
ALA 22 1 20.0 7.0 2.0 11.0 0.0
GLU 23 6 18.0 6.5 2.0 9.5 0.0
TYR 24 6 39.0 7.0 2.0 30.0 0.0
GLU 25 5 20.0 5.0 1.0 14.0 0.0
VAL 26 5 25.5 4.0 0.0 21.5 0.0
HIS 27 3 19.5 4.0 1.0 14.5 0.0
VAL 28 2 22.0 7.5 0.0 14.5 0.0
LYS 29 11 28.0 8.5 4.5 15.0 0.0
ASN 30 6 34.5 6.5 2.0 26.0 0.0
LEU 31 9 22.0 5.5 5.0 11.5 0.0
GLY 32 0 11.5 3.0 3.5 5.0 0.0
GLY 33 0 9.0 3.0 0.5 5.5 0.0
ILE 34 10 33.0 7.0 3.5 22.5 0.0
GLY 35 0 17.5 6.0 0.0 11.5 0.0
VAL 36 5 23.5 6.0 4.5 13.0 0.0
PRO 37 0 12.5 9.5 0.5 2.5 0.0
SER 38 1 10.0 7.5 2.5 0.0 0.0
THR 39 2 16.0 6.5 2.5 7.0 0.0
LYS 40 16 17.0 8.0 0.0 9.0 0.0
VAL 41 5 24.0 6.5 0.0 17.5 0.0
ARG 42 1 18.5 5.5 1.0 12.0 0.0
VAL 43 5 29.5 6.5 1.5 21.5 0.0
TYR 44 3 32.0 6.5 4.5 21.0 0.0
ILE 45 11 30.0 8.0 3.0 19.0 0.0
ASN 46 4 12.0 5.0 0.0 7.0 0.0
GLY 47 0 2.0 1.0 1.0 0.0 0.0
THR 48 3 8.5 4.5 4.0 0.0 0.0
LEU 49 12 27.0 8.5 6.0 12.5 0.0
TYR 50 3 29.5 11.0 0.5 18.0 0.0
LYS 51 12 26.5 12.0 10.0 4.5 0.0
ASN 52 3 19.0 8.5 3.5 7.0 0.0
TRP 53 8 41.0 6.0 11.0 24.0 0.0
THR 54 3 11.0 7.0 0.0 4.0 0.0
VAL 55 4 25.5 8.5 3.5 13.5 0.0
SER 56 1 11.0 7.5 0.0 3.5 0.0
LEU 57 9 38.5 6.5 5.5 26.5 0.0
GLY 58 0 17.0 7.0 5.5 4.5 0.0
PRO 59 0 21.5 6.0 0.5 15.0 0.0
LYS 60 17 10.5 5.0 0.0 5.5 0.0
GLU 61 7 23.5 6.0 12.5 5.0 0.0
GLU 62 7 18.0 7.5 1.5 9.0 0.0
LYS 63 13 31.0 8.5 7.0 15.5 0.0
VAL 64 5 20.5 8.5 2.0 10.0 0.0
LEU 65 9 33.5 7.5 5.5 20.5 0.0
THR 66 3 17.5 6.0 0.5 11.0 0.0
PHE 67 3 32.0 5.5 1.5 25.0 0.0
SER 68 1 17.0 4.5 0.0 12.5 0.0
TRP 69 2 31.5 4.0 5.0 22.5 0.0
THR 70 3 17.5 6.0 2.0 9.5 0.0
PRO 71 0 22.5 4.0 4.5 14.0 0.0
THR 72 4 10.5 1.5 2.0 7.0 0.0
GLN 73 8 10.0 5.0 2.0 3.0 0.0
GLU 74 7 28.5 8.0 2.0 18.5 0.0
GLY 75 0 13.0 6.5 1.5 5.0 0.0
MET 76 10 12.5 5.5 0.0 7.0 0.0
TYR 77 3 35.0 6.0 4.5 24.5 0.0
ARG 78 16 17.0 5.5 1.0 10.5 0.0
ILE 79 9 33.5 6.0 0.5 27.0 0.0
ASN 80 3 26.0 6.5 2.5 17.0 0.0
ALA 81 1 21.5 5.0 0.5 16.0 0.0
THR 82 3 25.0 4.5 8.5 12.0 0.0
VAL 83 4 26.5 7.0 1.0 18.5 0.0
ASP 84 0 18.0 7.0 1.5 9.5 0.0
GLU 85 4 14.5 4.5 8.5 1.5 0.0
GLU 86 7 6.0 3.0 3.0 0.0 0.0
ASN 87 2 5.0 2.5 2.5 0.0 0.0
THR 88 2 7.0 4.0 3.0 0.0 0.0
VAL 89 7 14.0 5.5 3.0 5.5 0.0
VAL 90 5 10.5 8.0 0.0 2.5 0.0
GLU 91 6 21.0 9.0 4.5 7.5 0.0
LEU 92 7 22.0 7.0 0.0 15.0 0.0
ASN 93 7 10.5 3.0 6.0 1.5 0.0
GLU 94 1 2.0 0.5 1.5 0.0 0.0
ASN 95 6 3.5 2.5 1.0 0.0 0.0
ASN 96 1 11.5 2.5 4.5 4.5 0.0
ASN 97 6 17.5 5.0 1.5 11.0 0.0
VAL 98 5 23.0 8.5 2.0 12.5 0.0
ALA 99 1 18.5 7.5 0.0 11.0 0.0
THR 100 3 17.5 6.0 1.0 10.5 0.0
PHE 101 1 29.0 6.5 2.0 20.5 0.0
ASP 102 3 11.0 8.0 0.5 2.5 0.0
VAL 103 5 35.0 9.0 3.5 22.5 0.0
SER 104 3 23.0 9.0 1.0 13.0 0.0
VAL 105 5 37.0 7.0 1.5 28.5 0.0
VAL 106 4 20.0 7.5 4.0 8.5 0.0
LEU 107 9 20.0 7.5 0.0 12.5 0.0
GLU 108 7 7.0 3.0 3.0 1.0 0.0
# TOTAL 523 2196.0 686.0 271.0 1239.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 2719.0
List of conformationally-resticting NOE constraints
assign ((resid 10 and name HN )) ( (resid 10 and name HB )) 3.38 1.58 0.34
assign ((resid 10 and name HN )) ( (resid 10 and name HG11 )) 3.73 1.93 0.37
assign ((resid 15 and name HN )) ( (resid 15 and name HB )) 3.16 1.36 0.32
assign ((resid 18 and name HN )) ( (resid 18 and name HB )) 2.99 1.19 0.30
assign ((resid 22 and name HN )) ( (resid 22 and name HB* )) 3.32 1.52 0.33
assign ((resid 26 and name HN )) ( (resid 26 and name HB )) 3.52 1.72 0.35
assign ((resid 34 and name HN )) ( (resid 34 and name HB )) 3.49 1.69 0.35
assign ((resid 36 and name HN )) ( (resid 36 and name HB )) 3.44 1.64 0.34
assign ((resid 41 and name HN )) ( (resid 41 and name HB )) 3.69 1.89 0.37
assign ((resid 43 and name HN )) ( (resid 43 and name HB )) 3.42 1.62 0.34
assign ((resid 45 and name HN )) ( (resid 45 and name HB )) 3.51 1.71 0.35
assign ((resid 48 and name HN )) ( (resid 48 and name HB )) 3.05 1.25 0.31
assign ((resid 54 and name HN )) ( (resid 54 and name HB )) 3.25 1.45 0.33
assign ((resid 64 and name HN )) ( (resid 64 and name HB )) 3.13 1.33 0.31
assign ((resid 66 and name HN )) ( (resid 66 and name HB )) 3.78 1.98 0.38
assign ((resid 72 and name HN )) ( (resid 72 and name HB )) 3.85 2.05 0.38
assign ((resid 79 and name HN )) ( (resid 79 and name HB )) 3.69 1.89 0.37
assign ((resid 81 and name HN )) ( (resid 81 and name HB* )) 3.34 1.54 0.33
assign ((resid 89 and name HN )) ( (resid 89 and name HB )) 3.47 1.67 0.35
assign ((resid 90 and name HN )) ( (resid 90 and name HB )) 3.20 1.40 0.32
assign ((resid 98 and name HN )) ( (resid 98 and name HB )) 3.29 1.49 0.33
assign ((resid 99 and name HN )) ( (resid 99 and name HB* )) 3.34 1.54 0.33
assign ((resid 100 and name HN )) ( (resid 100 and name HB )) 3.52 1.72 0.35
assign ((resid 103 and name HN )) ( (resid 103 and name HB )) 3.65 1.85 0.37
assign ((resid 105 and name HN )) ( (resid 105 and name HB )) 3.55 1.75 0.35
assign ((resid 6 and name HN )) ( (resid 6 and name HB2 )) 3.46 1.66 0.35
assign ((resid 9 and name HN )) ( (resid 9 and name HB2 )) 3.66 1.86 0.37
assign ((resid 14 and name HN )) ( (resid 14 and name HB2 )) 3.80 2.00 0.38
assign ((resid 20 and name HN )) ( (resid 20 and name HB2 )) 3.39 1.59 0.34
assign ((resid 21 and name HN )) ( (resid 21 and name HB1 )) 2.97 1.17 0.30
assign ((resid 23 and name HN )) ( (resid 23 and name HB1 )) 3.54 1.74 0.35
assign ((resid 25 and name HN )) ( (resid 25 and name HB2 )) 3.59 1.79 0.36
assign ((resid 30 and name HN )) ( (resid 30 and name HB2 )) 3.71 1.91 0.37
assign ((resid 49 and name HN )) ( (resid 49 and name HB2 )) 3.59 1.79 0.36
assign ((resid 51 and name HN )) ( (resid 51 and name HB1 )) 3.80 2.00 0.38
assign ((resid 61 and name HN )) ( (resid 61 and name HB1 )) 3.27 1.47 0.33
assign ((resid 65 and name HN )) ( (resid 65 and name HB2 )) 3.80 2.00 0.38
assign ((resid 73 and name HN )) ( (resid 73 and name HB2 )) 3.67 1.87 0.37
assign ((resid 74 and name HN )) ( (resid 74 and name HB1 )) 3.21 1.41 0.32
assign ((resid 76 and name HN )) ( (resid 76 and name HB2 )) 3.45 1.65 0.34
assign ((resid 78 and name HN )) ( (resid 78 and name HB2 )) 3.88 2.08 0.39
assign ((resid 85 and name HN )) ( (resid 85 and name HB1 )) 3.75 1.95 0.38
assign ((resid 86 and name HN )) ( (resid 86 and name HB2 )) 3.80 2.00 0.38
assign ((resid 91 and name HN )) ( (resid 91 and name HB2 )) 3.82 2.02 0.38
assign ((resid 93 and name HN )) ( (resid 93 and name HB2 )) 3.71 1.91 0.37
assign ((resid 95 and name HN )) ( (resid 95 and name HB2 )) 3.82 2.02 0.38
assign ((resid 97 and name HN )) ( (resid 97 and name HB2 )) 3.81 2.01 0.38
assign ((resid 102 and name HN )) ( (resid 102 and name HB2 )) 3.86 2.06 0.39
assign ((resid 104 and name HN )) ( (resid 104 and name HB2 )) 3.50 1.70 0.35
assign ((resid 107 and name HN )) ( (resid 107 and name HB* )) 2.87 1.07 0.29
assign ((resid 108 and name HN )) ( (resid 108 and name HB* )) 3.09 1.29 0.31
assign ((resid 3 and name HN )) ( (resid 3 and name HB2 )) 3.54 1.74 0.35
assign ((resid 6 and name HN )) ( (resid 6 and name HB1 )) 3.82 2.02 0.38
assign ((resid 11 and name HN )) ( (resid 11 and name HB2 )) 3.68 1.88 0.37
assign ((resid 14 and name HN )) ( (resid 14 and name HB1 )) 3.80 2.00 0.38
assign ((resid 21 and name HN )) ( (resid 21 and name HB2 )) 3.23 1.43 0.32
assign ((resid 23 and name HN )) ( (resid 23 and name HB2 )) 3.23 1.43 0.32
assign ((resid 24 and name HN )) ( (resid 24 and name HB2 )) 3.79 1.99 0.38
assign ((resid 29 and name HN )) ( (resid 29 and name HB1 )) 3.67 1.87 0.37
assign ((resid 30 and name HN )) ( (resid 30 and name HB1 )) 3.78 1.98 0.38
assign ((resid 31 and name HN )) ( (resid 31 and name HB* )) 3.45 1.65 0.34
assign ((resid 40 and name HN )) ( (resid 40 and name HB2 )) 3.82 2.02 0.38
assign ((resid 42 and name HN )) ( (resid 81 and name HB* )) 4.67 2.87 0.47
assign ((resid 48 and name HG2* )) ( (resid 49 and name HN )) 3.36 1.56 0.34
assign ((resid 49 and name HN )) ( (resid 49 and name HB1 )) 3.59 1.79 0.36
assign ((resid 53 and name HN )) ( (resid 53 and name HB2 )) 3.86 2.06 0.39
assign ((resid 61 and name HN )) ( (resid 61 and name HB2 )) 3.26 1.46 0.33
assign ((resid 62 and name HN )) ( (resid 62 and name HB2 )) 3.65 1.85 0.37
assign ((resid 73 and name HN )) ( (resid 73 and name HB1 )) 3.67 1.87 0.37
assign ((resid 74 and name HN )) ( (resid 74 and name HB2 )) 3.65 1.85 0.37
assign ((resid 76 and name HN )) ( (resid 76 and name HB1 )) 3.45 1.65 0.34
assign ((resid 78 and name HN )) ( (resid 78 and name HB1 )) 3.88 2.08 0.39
assign ((resid 80 and name HN )) ( (resid 80 and name HB2 )) 3.85 2.05 0.38
assign ((resid 85 and name HN )) ( (resid 85 and name HB2 )) 3.66 1.86 0.37
assign ((resid 86 and name HN )) ( (resid 86 and name HB1 )) 3.80 2.00 0.38
assign ((resid 91 and name HN )) ( (resid 91 and name HB1 )) 3.82 2.02 0.38
assign ((resid 93 and name HN )) ( (resid 93 and name HB1 )) 3.71 1.91 0.37
assign ((resid 95 and name HN )) ( (resid 95 and name HB1 )) 3.82 2.02 0.38
assign ((resid 97 and name HN )) ( (resid 97 and name HB1 )) 3.81 2.01 0.38
assign ((resid 102 and name HN )) ( (resid 102 and name HB1 )) 3.86 2.06 0.39
assign ((resid 104 and name HN )) ( (resid 104 and name HB1 )) 3.50 1.70 0.35
assign ((resid 7 and name HN )) ( (resid 8 and name HN )) 4.58 2.78 0.46
assign ((resid 8 and name HN )) ( (resid 9 and name HN )) 4.49 2.69 0.45
assign ((resid 15 and name HN )) ( (resid 16 and name HN )) 4.48 2.68 0.45
assign ((resid 16 and name HN )) ( (resid 17 and name HN )) 4.83 3.03 0.48
assign ((resid 18 and name HN )) ( (resid 106 and name HN )) 3.91 2.11 0.39
assign ((resid 18 and name HN )) ( (resid 19 and name HN )) 4.82 3.02 0.48
assign ((resid 19 and name HN )) ( (resid 20 and name HN )) 3.51 1.71 0.35
assign ((resid 22 and name HN )) ( (resid 23 and name HN )) 4.53 2.73 0.45
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 4.51 2.71 0.45
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 4.55 2.75 0.46
assign ((resid 27 and name HN )) ( (resid 28 and name HN )) 4.44 2.64 0.44
assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 4.43 2.63 0.44
assign ((resid 30 and name HN )) ( (resid 31 and name HN )) 4.75 2.95 0.47
assign ((resid 31 and name HN )) ( (resid 32 and name HN )) 3.40 1.60 0.34
assign ((resid 33 and name HN )) ( (resid 34 and name HN )) 3.55 1.75 0.35
assign ((resid 39 and name HN )) ( (resid 40 and name HN )) 4.44 2.64 0.44
assign ((resid 42 and name HN )) ( (resid 82 and name HN )) 3.71 1.91 0.37
assign ((resid 44 and name HN )) ( (resid 45 and name HN )) 5.25 3.45 0.53
assign ((resid 46 and name HN )) ( (resid 47 and name HN )) 3.98 2.18 0.40
assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 3.75 1.95 0.38
assign ((resid 48 and name HN )) ( (resid 49 and name HN )) 4.92 3.12 0.49
assign ((resid 50 and name HN )) ( (resid 51 and name HN )) 3.32 1.52 0.33
assign ((resid 52 and name HN )) ( (resid 53 and name HN )) 4.44 2.64 0.44
assign ((resid 53 and name HN )) ( (resid 54 and name HN )) 4.51 2.71 0.45
assign ((resid 54 and name HN )) ( (resid 55 and name HN )) 4.40 2.60 0.44
assign ((resid 55 and name HN )) ( (resid 56 and name HN )) 4.47 2.67 0.45
assign ((resid 57 and name HN )) ( (resid 58 and name HN )) 4.81 3.01 0.48
assign ((resid 60 and name HN )) ( (resid 61 and name HN )) 3.58 1.78 0.36
assign ((resid 61 and name HN )) ( (resid 62 and name HN )) 4.73 2.93 0.47
assign ((resid 62 and name HN )) ( (resid 63 and name HN )) 5.07 3.27 0.51
assign ((resid 104 and name HN )) ( (resid 105 and name HN )) 4.96 3.16 0.50
assign ((resid 72 and name HN )) ( (resid 73 and name HN )) 3.15 1.35 0.32
assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 4.80 3.00 0.48
assign ((resid 76 and name HN )) ( (resid 77 and name HN )) 4.64 2.84 0.46
assign ((resid 46 and name HN )) ( (resid 78 and name HN )) 4.24 2.44 0.42
assign ((resid 44 and name HN )) ( (resid 80 and name HN )) 3.69 1.89 0.37
assign ((resid 82 and name HN )) ( (resid 83 and name HN )) 4.79 2.99 0.48
assign ((resid 84 and name HN )) ( (resid 85 and name HN )) 4.06 2.26 0.41
assign ((resid 86 and name HN )) ( (resid 87 and name HN )) 3.70 1.90 0.37
assign ((resid 90 and name HN )) ( (resid 91 and name HN )) 4.60 2.80 0.46
assign ((resid 91 and name HN )) ( (resid 92 and name HN )) 4.65 2.85 0.47
assign ((resid 92 and name HN )) ( (resid 93 and name HN )) 3.41 1.61 0.34
assign ((resid 99 and name HN )) ( (resid 100 and name HN )) 4.65 2.85 0.47
assign ((resid 100 and name HN )) ( (resid 101 and name HN )) 4.63 2.83 0.46
assign ((resid 101 and name HN )) ( (resid 102 and name HN )) 4.53 2.73 0.45
assign ((resid 103 and name HN )) ( (resid 104 and name HN )) 4.42 2.62 0.44
assign ((resid 107 and name HN )) ( (resid 108 and name HN )) 3.69 1.89 0.37
assign ((resid 2 and name HA )) ( (resid 3 and name HN )) 2.80 1.00 0.28
assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 3.12 1.32 0.31
assign ((resid 5 and name HA )) ( (resid 6 and name HN )) 3.23 1.43 0.32
assign ((resid 6 and name HA )) ( (resid 7 and name HN )) 3.00 1.20 0.30
assign ((resid 7 and name HA )) ( (resid 8 and name HN )) 3.03 1.23 0.30
assign ((resid 8 and name HA )) ( (resid 9 and name HN )) 2.86 1.06 0.29
assign ((resid 9 and name HA )) ( (resid 10 and name HN )) 2.89 1.09 0.29
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 2.88 1.08 0.29
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 2.77 0.97 0.28
assign ((resid 13 and name HA )) ( (resid 14 and name HN )) 2.85 1.05 0.28
assign ((resid 15 and name HA )) ( (resid 16 and name HN )) 2.90 1.10 0.29
assign ((resid 16 and name HA )) ( (resid 17 and name HN )) 3.00 1.20 0.30
assign ((resid 18 and name HA )) ( (resid 19 and name HN )) 3.11 1.31 0.31
assign ((resid 20 and name HN )) ( (resid 71 and name HD2 )) 4.15 2.35 0.42
assign ((resid 20 and name HA )) ( (resid 21 and name HN )) 2.92 1.12 0.29
assign ((resid 21 and name HA )) ( (resid 22 and name HN )) 3.02 1.22 0.30
assign ((resid 22 and name HA )) ( (resid 23 and name HN )) 2.77 0.97 0.28
assign ((resid 23 and name HA )) ( (resid 24 and name HN )) 3.05 1.25 0.31
assign ((resid 24 and name HA )) ( (resid 25 and name HN )) 3.08 1.28 0.31
assign ((resid 25 and name HA )) ( (resid 26 and name HN )) 3.09 1.29 0.31
assign ((resid 26 and name HA )) ( (resid 27 and name HN )) 3.08 1.28 0.31
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 3.00 1.20 0.30
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 2.89 1.09 0.29
assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 3.02 1.22 0.30
assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 3.15 1.35 0.32
assign ((resid 34 and name HA )) ( (resid 35 and name HN )) 3.08 1.28 0.31
assign ((resid 39 and name HA )) ( (resid 40 and name HN )) 2.99 1.19 0.30
assign ((resid 40 and name HA )) ( (resid 41 and name HN )) 3.04 1.24 0.30
assign ((resid 41 and name HA )) ( (resid 42 and name HN )) 3.11 1.31 0.31
assign ((resid 42 and name HA )) ( (resid 43 and name HN )) 3.08 1.28 0.31
assign ((resid 43 and name HA )) ( (resid 44 and name HN )) 3.11 1.31 0.31
assign ((resid 44 and name HA )) ( (resid 45 and name HN )) 3.16 1.36 0.32
assign ((resid 45 and name HA )) ( (resid 46 and name HN )) 3.28 1.48 0.33
assign ((resid 48 and name HA )) ( (resid 49 and name HN )) 3.15 1.35 0.32
assign ((resid 49 and name HA )) ( (resid 50 and name HN )) 3.54 1.74 0.35
assign ((resid 51 and name HA )) ( (resid 52 and name HN )) 2.77 0.97 0.28
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 3.04 1.24 0.30
assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 2.91 1.11 0.29
assign ((resid 54 and name HA )) ( (resid 55 and name HN )) 2.92 1.12 0.29
assign ((resid 55 and name HA )) ( (resid 56 and name HN )) 2.92 1.12 0.29
assign ((resid 56 and name HA )) ( (resid 57 and name HN )) 3.01 1.21 0.30
assign ((resid 57 and name HA )) ( (resid 58 and name HN )) 3.24 1.44 0.32
assign ((resid 59 and name HA )) ( (resid 60 and name HN )) 3.09 1.29 0.31
assign ((resid 60 and name HA )) ( (resid 61 and name HN )) 3.41 1.61 0.34
assign ((resid 61 and name HA )) ( (resid 62 and name HN )) 2.88 1.08 0.29
assign ((resid 62 and name HA )) ( (resid 63 and name HN )) 3.02 1.22 0.30
assign ((resid 63 and name HA )) ( (resid 64 and name HN )) 2.81 1.01 0.28
assign ((resid 103 and name HA )) ( (resid 104 and name HN )) 3.00 1.20 0.30
assign ((resid 64 and name HA )) ( (resid 65 and name HN )) 3.09 1.29 0.31
assign ((resid 65 and name HA )) ( (resid 66 and name HN )) 2.84 1.04 0.28
assign ((resid 66 and name HA )) ( (resid 67 and name HN )) 2.91 1.11 0.29
assign ((resid 67 and name HA )) ( (resid 68 and name HN )) 3.03 1.23 0.30
assign ((resid 68 and name HA )) ( (resid 69 and name HN )) 3.26 1.46 0.33
assign ((resid 71 and name HA )) ( (resid 72 and name HN )) 3.13 1.33 0.31
assign ((resid 73 and name HA )) ( (resid 74 and name HN )) 3.00 1.20 0.30
assign ((resid 74 and name HA )) ( (resid 75 and name HN )) 3.06 1.26 0.31
assign ((resid 76 and name HA )) ( (resid 77 and name HN )) 3.07 1.27 0.31
assign ((resid 77 and name HA )) ( (resid 78 and name HN )) 2.96 1.16 0.30
assign ((resid 78 and name HA )) ( (resid 79 and name HN )) 3.19 1.39 0.32
assign ((resid 79 and name HA )) ( (resid 80 and name HN )) 3.00 1.20 0.30
assign ((resid 80 and name HA )) ( (resid 81 and name HN )) 2.97 1.17 0.30
assign ((resid 81 and name HA )) ( (resid 82 and name HN )) 2.99 1.19 0.30
assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 3.06 1.26 0.31
assign ((resid 83 and name HA )) ( (resid 84 and name HN )) 3.38 1.58 0.34
assign ((resid 84 and name HA )) ( (resid 85 and name HN )) 3.29 1.49 0.33
assign ((resid 85 and name HA )) ( (resid 87 and name HN )) 4.48 2.68 0.45
assign ((resid 89 and name HA )) ( (resid 90 and name HN )) 2.98 1.18 0.30
assign ((resid 90 and name HA )) ( (resid 91 and name HN )) 2.93 1.13 0.29
assign ((resid 91 and name HA )) ( (resid 92 and name HN )) 3.44 1.64 0.34
assign ((resid 98 and name HA )) ( (resid 99 and name HN )) 2.89 1.09 0.29
assign ((resid 99 and name HA )) ( (resid 100 and name HN )) 2.68 0.88 0.27
assign ((resid 100 and name HA )) ( (resid 101 and name HN )) 3.01 1.21 0.30
assign ((resid 101 and name HA )) ( (resid 102 and name HN )) 2.82 1.02 0.28
assign ((resid 102 and name HA )) ( (resid 103 and name HN )) 2.98 1.18 0.30
assign ((resid 104 and name HA )) ( (resid 105 and name HN )) 2.99 1.19 0.30
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assign ((resid 29 and name HB2 )) ( (resid 29 and name HE* )) 4.40 2.60 0.44
assign ((resid 29 and name HE* )) ( (resid 31 and name HD1* )) 3.99 2.19 0.40
assign ((resid 29 and name HE* )) ( (resid 31 and name HD2* )) 3.36 1.56 0.34
assign ((resid 29 and name HE* )) ( (resid 62 and name HG1 )) 4.30 2.50 0.43
assign ((resid 30 and name HN )) ( (resid 30 and name HD2* )) 4.60 2.80 0.46
assign ((resid 30 and name HA )) ( (resid 30 and name HD2* )) 4.72 2.92 0.47
assign ((resid 30 and name HB2 )) ( (resid 30 and name HD2* )) 3.56 1.76 0.36
assign ((resid 30 and name HB1 )) ( (resid 30 and name HD2* )) 3.54 1.74 0.35
assign ((resid 30 and name HD2* )) ( (resid 34 and name HN )) 4.35 2.55 0.44
assign ((resid 30 and name HD2* )) ( (resid 35 and name HN )) 4.98 3.18 0.50
assign ((resid 30 and name HD2* )) ( (resid 35 and name HA1 )) 4.21 2.41 0.42
assign ((resid 30 and name HD2* )) ( (resid 57 and name HB2 )) 4.51 2.71 0.45
assign ((resid 30 and name HD2* )) ( (resid 57 and name HB1 )) 4.57 2.77 0.46
assign ((resid 30 and name HD2* )) ( (resid 59 and name HA )) 3.87 2.07 0.39
assign ((resid 30 and name HD2* )) ( (resid 60 and name HN )) 4.52 2.72 0.45
assign ((resid 30 and name HD2* )) ( (resid 61 and name HN )) 4.51 2.71 0.45
assign ((resid 31 and name HD1* )) ( (resid 96 and name HB* )) 5.34 3.54 0.53
assign ((resid 31 and name HD1* )) ( (resid 96 and name HD2* )) 3.73 1.93 0.37
assign ((resid 31 and name HD2* )) ( (resid 60 and name HG* )) 5.25 3.45 0.53
assign ((resid 32 and name HA* )) ( (resid 33 and name HN )) 3.09 1.29 0.31
assign ((resid 32 and name HA* )) ( (resid 34 and name HN )) 4.04 2.24 0.40
assign ((resid 32 and name HA* )) ( (resid 34 and name HG2* )) 4.79 2.99 0.48
assign ((resid 32 and name HA* )) ( (resid 92 and name HD1* )) 4.34 2.54 0.43
assign ((resid 33 and name HA* )) ( (resid 34 and name HA )) 4.88 3.08 0.49
assign ((resid 33 and name HA* )) ( (resid 34 and name HB )) 5.33 3.53 0.53
assign ((resid 33 and name HA* )) ( (resid 59 and name HA )) 4.54 2.74 0.45
assign ((resid 33 and name HA* )) ( (resid 59 and name HB2 )) 3.83 2.03 0.38
assign ((resid 33 and name HA* )) ( (resid 59 and name HB1 )) 3.85 2.05 0.38
assign ((resid 33 and name HA* )) ( (resid 60 and name HE* )) 3.98 2.18 0.40
assign ((resid 34 and name HN )) ( (resid 60 and name HG* )) 4.59 2.79 0.46
assign ((resid 35 and name HN )) ( (resid 58 and name HA* )) 4.41 2.61 0.44
assign ((resid 35 and name HA2 )) ( (resid 58 and name HA* )) 4.05 2.25 0.41
assign ((resid 35 and name HA1 )) ( (resid 58 and name HA* )) 4.21 2.41 0.42
assign ((resid 36 and name HN )) ( (resid 58 and name HA* )) 4.74 2.94 0.47
assign ((resid 36 and name HB )) ( (resid 37 and name HD* )) 5.24 3.44 0.52
assign ((resid 36 and name HG1* )) ( (resid 37 and name HD* )) 3.38 1.58 0.34
assign ((resid 37 and name HB2 )) ( (resid 38 and name HB* )) 4.88 3.08 0.49
assign ((resid 37 and name HD* )) ( (resid 38 and name HN )) 3.34 1.54 0.33
assign ((resid 38 and name HN )) ( (resid 38 and name HB* )) 3.40 1.60 0.34
assign ((resid 38 and name HB* )) ( (resid 39 and name HN )) 3.98 2.18 0.40
assign ((resid 40 and name HN )) ( (resid 40 and name HD* )) 4.16 2.36 0.42
assign ((resid 40 and name HA )) ( (resid 40 and name HD* )) 4.66 2.86 0.47
assign ((resid 40 and name HB2 )) ( (resid 40 and name HD* )) 2.39 0.59 0.24
assign ((resid 40 and name HB1 )) ( (resid 40 and name HD* )) 3.38 1.58 0.34
assign ((resid 40 and name HG1 )) ( (resid 40 and name HD* )) 2.53 0.73 0.25
assign ((resid 40 and name HD* )) ( (resid 52 and name HB* )) 5.34 3.54 0.53
assign ((resid 40 and name HD* )) ( (resid 54 and name HA )) 4.62 2.82 0.46
assign ((resid 40 and name HD* )) ( (resid 84 and name HA )) 4.91 3.11 0.49
assign ((resid 42 and name HN )) ( (resid 42 and name HB* )) 3.37 1.57 0.34
assign ((resid 42 and name HB* )) ( (resid 43 and name HN )) 3.87 2.07 0.39
assign ((resid 42 and name HB* )) ( (resid 43 and name HA )) 4.72 2.92 0.47
assign ((resid 42 and name HB* )) ( (resid 44 and name HE* )) 3.84 2.04 0.38
assign ((resid 42 and name HB* )) ( (resid 49 and name HD1* )) 3.73 1.93 0.37
assign ((resid 42 and name HB* )) ( (resid 52 and name HB* )) 4.61 2.81 0.46
assign ((resid 42 and name HB* )) ( (resid 82 and name HN )) 4.64 2.84 0.46
assign ((resid 42 and name HG* )) ( (resid 49 and name HD1* )) 4.21 2.41 0.42
assign ((resid 42 and name HG* )) ( (resid 52 and name HB* )) 3.60 1.80 0.36
assign ((resid 42 and name HD* )) ( (resid 44 and name HE* )) 4.39 2.59 0.44
assign ((resid 42 and name HD* )) ( (resid 49 and name HD1* )) 3.68 1.88 0.37
assign ((resid 42 and name HD* )) ( (resid 49 and name HD2* )) 4.74 2.94 0.47
assign ((resid 43 and name HB )) ( (resid 50 and name HB* )) 4.72 2.92 0.47
assign ((resid 44 and name HA )) ( (resid 50 and name HB* )) 4.50 2.70 0.45
assign ((resid 44 and name HD* )) ( (resid 49 and name HB* )) 4.11 2.31 0.41
assign ((resid 44 and name HE* )) ( (resid 49 and name HB* )) 4.06 2.26 0.41
assign ((resid 45 and name HB )) ( (resid 50 and name HB* )) 4.67 2.87 0.47
assign ((resid 45 and name HG2* )) ( (resid 46 and name HB* )) 4.39 2.59 0.44
assign ((resid 45 and name HG2* )) ( (resid 46 and name HD2* )) 4.23 2.43 0.42
assign ((resid 45 and name HG11 )) ( (resid 50 and name HB* )) 4.30 2.50 0.43
assign ((resid 45 and name HD1* )) ( (resid 50 and name HB* )) 3.95 2.15 0.40
assign ((resid 46 and name HA )) ( (resid 46 and name HD2* )) 4.60 2.80 0.46
assign ((resid 46 and name HA )) ( (resid 78 and name HB* )) 4.58 2.78 0.46
assign ((resid 46 and name HB* )) ( (resid 46 and name HD2* )) 2.91 1.11 0.29
assign ((resid 46 and name HB* )) ( (resid 77 and name HD* )) 4.43 2.63 0.44
assign ((resid 46 and name HD2* )) ( (resid 77 and name HA )) 3.57 1.77 0.36
assign ((resid 46 and name HD2* )) ( (resid 77 and name HD* )) 3.64 1.84 0.36
assign ((resid 46 and name HD2* )) ( (resid 77 and name HE* )) 4.27 2.47 0.43
assign ((resid 46 and name HD2* )) ( (resid 78 and name HN )) 4.37 2.57 0.44
assign ((resid 49 and name HA )) ( (resid 50 and name HB* )) 4.50 2.70 0.45
assign ((resid 49 and name HB* )) ( (resid 49 and name HD1* )) 3.13 1.33 0.31
assign ((resid 49 and name HD1* )) ( (resid 50 and name HB* )) 5.34 3.54 0.53
assign ((resid 49 and name HD1* )) ( (resid 52 and name HD2* )) 4.54 2.74 0.45
assign ((resid 49 and name HD2* )) ( (resid 52 and name HD2* )) 3.70 1.90 0.37
assign ((resid 50 and name HB* )) ( (resid 51 and name HN )) 3.42 1.62 0.34
assign ((resid 50 and name HE* )) ( (resid 51 and name HE* )) 4.74 2.94 0.47
assign ((resid 50 and name HE* )) ( (resid 69 and name HB* )) 3.80 2.00 0.38
assign ((resid 51 and name HA )) ( (resid 52 and name HD2* )) 4.48 2.68 0.45
assign ((resid 51 and name HB1 )) ( (resid 51 and name HE* )) 4.60 2.80 0.46
assign ((resid 51 and name HG2 )) ( (resid 51 and name HE* )) 3.60 1.80 0.36
assign ((resid 51 and name HG1 )) ( (resid 51 and name HE* )) 3.49 1.69 0.35
assign ((resid 51 and name HE* )) ( (resid 53 and name HE1 )) 4.40 2.60 0.44
assign ((resid 51 and name HE* )) ( (resid 53 and name HZ2 )) 3.99 2.19 0.40
assign ((resid 52 and name HN )) ( (resid 52 and name HD2* )) 3.84 2.04 0.38
assign ((resid 55 and name HB )) ( (resid 63 and name HD* )) 5.34 3.54 0.53
assign ((resid 55 and name HB )) ( (resid 63 and name HE* )) 4.43 2.63 0.44
assign ((resid 55 and name HG1* )) ( (resid 63 and name HD* )) 4.90 3.10 0.49
assign ((resid 55 and name HG1* )) ( (resid 63 and name HE* )) 4.38 2.58 0.44
assign ((resid 55 and name HG2* )) ( (resid 63 and name HD* )) 4.64 2.84 0.46
assign ((resid 55 and name HG2* )) ( (resid 63 and name HE* )) 4.66 2.86 0.47
assign ((resid 56 and name HN )) ( (resid 63 and name HE* )) 5.02 3.22 0.50
assign ((resid 57 and name HA )) ( (resid 58 and name HA* )) 4.50 2.70 0.45
assign ((resid 57 and name HB1 )) ( (resid 61 and name HG* )) 5.34 3.54 0.53
assign ((resid 57 and name HD2* )) ( (resid 58 and name HA* )) 5.34 3.54 0.53
assign ((resid 57 and name HD2* )) ( (resid 61 and name HG* )) 3.36 1.56 0.34
assign ((resid 57 and name HD2* )) ( (resid 63 and name HD* )) 3.74 1.94 0.37
assign ((resid 57 and name HD2* )) ( (resid 63 and name HE* )) 4.10 2.30 0.41
assign ((resid 58 and name HN )) ( (resid 61 and name HG* )) 4.09 2.29 0.41
assign ((resid 58 and name HA* )) ( (resid 59 and name HG1 )) 4.34 2.54 0.43
assign ((resid 58 and name HA* )) ( (resid 61 and name HB2 )) 4.01 2.21 0.40
assign ((resid 60 and name HN )) ( (resid 60 and name HG* )) 3.71 1.91 0.37
assign ((resid 60 and name HA )) ( (resid 60 and name HG* )) 3.42 1.62 0.34
assign ((resid 60 and name HB* )) ( (resid 60 and name HE* )) 4.15 2.35 0.42
assign ((resid 60 and name HG* )) ( (resid 61 and name HN )) 4.73 2.93 0.47
assign ((resid 61 and name HN )) ( (resid 61 and name HG* )) 4.21 2.41 0.42
assign ((resid 61 and name HG* )) ( (resid 62 and name HN )) 3.28 1.48 0.33
assign ((resid 61 and name HG* )) ( (resid 63 and name HG* )) 3.90 2.10 0.39
assign ((resid 63 and name HA )) ( (resid 63 and name HD* )) 3.66 1.86 0.37
assign ((resid 63 and name HA )) ( (resid 63 and name HE* )) 3.91 2.11 0.39
assign ((resid 63 and name HB2 )) ( (resid 63 and name HD* )) 3.50 1.70 0.35
assign ((resid 63 and name HB1 )) ( (resid 63 and name HD* )) 2.76 0.96 0.28
assign ((resid 63 and name HB1 )) ( (resid 63 and name HE* )) 3.53 1.73 0.35
assign ((resid 63 and name HG* )) ( (resid 63 and name HE* )) 2.99 1.19 0.30
assign ((resid 63 and name HD* )) ( (resid 65 and name HD2* )) 5.19 3.39 0.52
assign ((resid 63 and name HE* )) ( (resid 64 and name HN )) 5.34 3.54 0.53
assign ((resid 63 and name HE* )) ( (resid 65 and name HD2* )) 4.37 2.57 0.44
assign ((resid 67 and name HA )) ( (resid 68 and name HB* )) 4.44 2.64 0.44
assign ((resid 67 and name HD* )) ( (resid 69 and name HB* )) 4.72 2.92 0.47
assign ((resid 68 and name HN )) ( (resid 68 and name HB* )) 3.47 1.67 0.35
assign ((resid 68 and name HB* )) ( (resid 69 and name HN )) 3.70 1.90 0.37
assign ((resid 69 and name HH2 )) ( (resid 77 and name HB* )) 3.62 1.82 0.36
assign ((resid 73 and name HN )) ( (resid 73 and name HG* )) 4.13 2.33 0.41
assign ((resid 73 and name HA )) ( (resid 74 and name HG* )) 5.33 3.53 0.53
assign ((resid 73 and name HB* )) ( (resid 77 and name HE* )) 5.10 3.30 0.51
assign ((resid 73 and name HG* )) ( (resid 73 and name HE* )) 3.23 1.43 0.32
assign ((resid 73 and name HG* )) ( (resid 74 and name HN )) 3.72 1.92 0.37
assign ((resid 73 and name HG* )) ( (resid 77 and name HE* )) 5.34 3.54 0.53
assign ((resid 74 and name HN )) ( (resid 74 and name HG* )) 3.35 1.55 0.34
assign ((resid 74 and name HA )) ( (resid 74 and name HG* )) 3.55 1.75 0.35
assign ((resid 74 and name HB2 )) ( (resid 75 and name HA* )) 5.04 3.24 0.50
assign ((resid 74 and name HB1 )) ( (resid 74 and name HG* )) 2.57 0.77 0.26
assign ((resid 74 and name HG* )) ( (resid 75 and name HN )) 4.40 2.60 0.44
assign ((resid 74 and name HG* )) ( (resid 105 and name HG1* )) 4.84 3.04 0.48
assign ((resid 74 and name HG* )) ( (resid 106 and name HA )) 4.88 3.08 0.49
assign ((resid 74 and name HG* )) ( (resid 107 and name HN )) 4.26 2.46 0.43
assign ((resid 74 and name HG* )) ( (resid 107 and name HA )) 4.79 2.99 0.48
assign ((resid 74 and name HG* )) ( (resid 107 and name HG )) 3.88 2.08 0.39
assign ((resid 74 and name HG* )) ( (resid 107 and name HD1* )) 3.52 1.72 0.35
assign ((resid 75 and name HA* )) ( (resid 76 and name HA )) 4.64 2.84 0.46
assign ((resid 75 and name HA* )) ( (resid 76 and name HB* )) 4.14 2.34 0.41
assign ((resid 75 and name HA* )) ( (resid 77 and name HE* )) 4.00 2.20 0.40
assign ((resid 75 and name HA* )) ( (resid 105 and name HB )) 4.22 2.42 0.42
assign ((resid 76 and name HN )) ( (resid 76 and name HB* )) 3.01 1.21 0.30
assign ((resid 76 and name HN )) ( (resid 76 and name HG* )) 4.14 2.34 0.41
assign ((resid 76 and name HA )) ( (resid 104 and name HB* )) 5.24 3.44 0.52
assign ((resid 76 and name HG* )) ( (resid 76 and name HE* )) 3.27 1.47 0.33
assign ((resid 76 and name HG* )) ( (resid 77 and name HN )) 4.65 2.85 0.47
assign ((resid 76 and name HG* )) ( (resid 104 and name HA )) 5.34 3.54 0.53
assign ((resid 76 and name HE* )) ( (resid 104 and name HB* )) 3.74 1.94 0.37
assign ((resid 77 and name HB* )) ( (resid 78 and name HN )) 3.70 1.90 0.37
assign ((resid 77 and name HB* )) ( (resid 103 and name HN )) 4.60 2.80 0.46
assign ((resid 77 and name HB* )) ( (resid 103 and name HB )) 3.93 2.13 0.39
assign ((resid 77 and name HB* )) ( (resid 103 and name HG1* )) 4.05 2.25 0.41
assign ((resid 77 and name HB* )) ( (resid 103 and name HG2* )) 4.83 3.03 0.48
assign ((resid 77 and name HB* )) ( (resid 105 and name HG2* )) 4.21 2.41 0.42
assign ((resid 78 and name HN )) ( (resid 78 and name HB* )) 3.30 1.50 0.33
assign ((resid 78 and name HN )) ( (resid 78 and name HG* )) 3.94 2.14 0.39
assign ((resid 78 and name HA )) ( (resid 78 and name HG* )) 3.38 1.58 0.34
assign ((resid 78 and name HA )) ( (resid 78 and name HD* )) 4.66 2.86 0.47
assign ((resid 78 and name HB* )) ( (resid 78 and name HD* )) 3.33 1.53 0.33
assign ((resid 78 and name HB* )) ( (resid 78 and name HE )) 3.77 1.97 0.38
assign ((resid 78 and name HB* )) ( (resid 79 and name HN )) 4.41 2.61 0.44
assign ((resid 78 and name HB* )) ( (resid 100 and name HG2* )) 4.29 2.49 0.43
assign ((resid 78 and name HB* )) ( (resid 103 and name HG2* )) 5.34 3.54 0.53
assign ((resid 78 and name HG* )) ( (resid 78 and name HE )) 3.65 1.85 0.37
assign ((resid 78 and name HG* )) ( (resid 79 and name HN )) 4.55 2.75 0.46
assign ((resid 78 and name HG* )) ( (resid 80 and name HD22 )) 4.74 2.94 0.47
assign ((resid 78 and name HG* )) ( (resid 100 and name HA )) 4.47 2.67 0.45
assign ((resid 78 and name HG* )) ( (resid 100 and name HG2* )) 4.09 2.29 0.41
assign ((resid 78 and name HG* )) ( (resid 101 and name HN )) 4.29 2.49 0.43
assign ((resid 78 and name HD* )) ( (resid 80 and name HD22 )) 4.03 2.23 0.40
assign ((resid 78 and name HD* )) ( (resid 100 and name HA )) 4.60 2.80 0.46
assign ((resid 78 and name HD* )) ( (resid 100 and name HG2* )) 3.32 1.52 0.33
assign ((resid 83 and name HN )) ( (resid 97 and name HB* )) 4.01 2.21 0.40
assign ((resid 83 and name HN )) ( (resid 97 and name HD2* )) 5.33 3.53 0.53
assign ((resid 83 and name HG1* )) ( (resid 91 and name HG* )) 5.25 3.45 0.53
assign ((resid 83 and name HG1* )) ( (resid 97 and name HB* )) 3.68 1.88 0.37
assign ((resid 84 and name HA )) ( (resid 89 and name HG* )) 5.14 3.34 0.51
assign ((resid 84 and name HB2 )) ( (resid 89 and name HG* )) 4.15 2.35 0.42
assign ((resid 84 and name HB2 )) ( (resid 97 and name HD2* )) 4.23 2.43 0.42
assign ((resid 84 and name HB1 )) ( (resid 89 and name HG* )) 4.60 2.80 0.46
assign ((resid 86 and name HN )) ( (resid 86 and name HB* )) 3.30 1.50 0.33
assign ((resid 86 and name HN )) ( (resid 86 and name HG* )) 3.21 1.41 0.32
assign ((resid 86 and name HA )) ( (resid 86 and name HG* )) 3.36 1.56 0.34
assign ((resid 86 and name HB* )) ( (resid 87 and name HN )) 4.38 2.58 0.44
assign ((resid 86 and name HB* )) ( (resid 88 and name HG2* )) 3.16 1.36 0.32
assign ((resid 86 and name HG* )) ( (resid 88 and name HG2* )) 3.63 1.83 0.36
assign ((resid 87 and name HN )) ( (resid 87 and name HB* )) 3.54 1.74 0.35
assign ((resid 87 and name HB* )) ( (resid 87 and name HD2* )) 3.04 1.24 0.30
assign ((resid 87 and name HB* )) ( (resid 88 and name HN )) 4.15 2.35 0.42
assign ((resid 87 and name HB* )) ( (resid 89 and name HN )) 5.34 3.54 0.53
assign ((resid 88 and name HN )) ( (resid 89 and name HG* )) 4.13 2.33 0.41
assign ((resid 89 and name HN )) ( (resid 89 and name HG* )) 3.21 1.41 0.32
assign ((resid 89 and name HN )) ( (resid 91 and name HG* )) 5.34 3.54 0.53
assign ((resid 89 and name HA )) ( (resid 89 and name HG* )) 2.96 1.16 0.30
assign ((resid 89 and name HG* )) ( (resid 90 and name HN )) 3.32 1.52 0.33
assign ((resid 89 and name HG* )) ( (resid 91 and name HA )) 4.34 2.54 0.43
assign ((resid 89 and name HG* )) ( (resid 91 and name HG* )) 3.70 1.90 0.37
assign ((resid 90 and name HA )) ( (resid 91 and name HB* )) 4.73 2.93 0.47
assign ((resid 90 and name HG1* )) ( (resid 91 and name HG* )) 5.25 3.45 0.53
assign ((resid 90 and name HG2* )) ( (resid 91 and name HG* )) 5.34 3.54 0.53
assign ((resid 91 and name HN )) ( (resid 91 and name HB* )) 3.30 1.50 0.33
assign ((resid 91 and name HN )) ( (resid 91 and name HG* )) 3.51 1.71 0.35
assign ((resid 91 and name HB* )) ( (resid 92 and name HN )) 3.64 1.84 0.36
assign ((resid 91 and name HB* )) ( (resid 93 and name HN )) 3.18 1.38 0.32
assign ((resid 91 and name HG* )) ( (resid 92 and name HN )) 5.34 3.54 0.53
assign ((resid 91 and name HG* )) ( (resid 93 and name HN )) 5.18 3.38 0.52
assign ((resid 92 and name HB* )) ( (resid 93 and name HB* )) 3.92 2.12 0.39
assign ((resid 93 and name HN )) ( (resid 93 and name HB* )) 3.25 1.45 0.33
assign ((resid 93 and name HB* )) ( (resid 96 and name HD2* )) 3.83 2.03 0.38
assign ((resid 93 and name HD21 )) ( (resid 96 and name HB* )) 4.49 2.69 0.45
assign ((resid 93 and name HD22 )) ( (resid 96 and name HB* )) 4.05 2.25 0.41
assign ((resid 93 and name HD22 )) ( (resid 96 and name HD2* )) 4.99 3.19 0.50
assign ((resid 94 and name HA )) ( (resid 97 and name HD2* )) 5.34 3.54 0.53
assign ((resid 94 and name HB* )) ( (resid 94 and name HG* )) 2.18 0.38 0.22
assign ((resid 94 and name HG* )) ( (resid 95 and name HN )) 5.32 3.52 0.53
assign ((resid 95 and name HN )) ( (resid 95 and name HB* )) 3.29 1.49 0.33
assign ((resid 95 and name HN )) ( (resid 95 and name HD2* )) 4.50 2.70 0.45
assign ((resid 95 and name HA )) ( (resid 95 and name HD2* )) 4.42 2.62 0.44
assign ((resid 95 and name HB* )) ( (resid 95 and name HD2* )) 2.98 1.18 0.30
assign ((resid 95 and name HB* )) ( (resid 96 and name HN )) 3.83 2.03 0.38
assign ((resid 96 and name HB* )) ( (resid 96 and name HD2* )) 3.17 1.37 0.32
assign ((resid 97 and name HN )) ( (resid 97 and name HB* )) 3.17 1.37 0.32
assign ((resid 97 and name HN )) ( (resid 97 and name HD2* )) 5.07 3.27 0.51
assign ((resid 97 and name HA )) ( (resid 97 and name HD2* )) 4.60 2.80 0.46
assign ((resid 97 and name HB* )) ( (resid 97 and name HD2* )) 3.15 1.35 0.32
assign ((resid 97 and name HB* )) ( (resid 98 and name HN )) 3.89 2.09 0.39
assign ((resid 97 and name HB* )) ( (resid 98 and name HG2* )) 3.68 1.88 0.37
assign ((resid 101 and name HA )) ( (resid 102 and name HB* )) 4.68 2.88 0.47
assign ((resid 102 and name HN )) ( (resid 102 and name HB* )) 3.16 1.36 0.32
assign ((resid 102 and name HB* )) ( (resid 103 and name HN )) 3.62 1.82 0.36
assign ((resid 102 and name HB* )) ( (resid 103 and name HG2* )) 5.34 3.54 0.53
assign ((resid 103 and name HA )) ( (resid 104 and name HB* )) 4.26 2.46 0.43
assign ((resid 103 and name HG1* )) ( (resid 104 and name HB* )) 4.53 2.73 0.45
assign ((resid 104 and name HN )) ( (resid 104 and name HB* )) 3.04 1.24 0.30
assign ((resid 104 and name HB* )) ( (resid 105 and name HN )) 3.96 2.16 0.40
assign ((resid 104 and name HB* )) ( (resid 106 and name HG1* )) 4.23 2.43 0.42
assign ((resid 104 and name HB* )) ( (resid 106 and name HG2* )) 4.97 3.17 0.50
assign ((resid 106 and name HG2* )) ( (resid 108 and name HG* )) 4.22 2.42 0.42
assign ((resid 107 and name HB* )) ( (resid 108 and name HG* )) 5.04 3.24 0.50
assign ((resid 108 and name HN )) ( (resid 108 and name HG* )) 3.43 1.63 0.34
assign ((resid 108 and name HA )) ( (resid 108 and name HG* )) 3.37 1.57 0.34
list of removed NOE constraints
1-> VAL 8 HN - VAL 8 HB 1.80 4.57 # NoRestrctn I [2.00 4.30] -- intra
5-> VAL 16 HN - VAL 16 HB 1.80 4.33 # NoRestrctn I [2.00 4.30] -- intra
11-> THR 39 HN - THR 39 HB 1.80 4.46 # NoRestrctn I [2.00 4.30] -- intra
17-> VAL 55 HN - VAL 55 HB 1.80 4.55 # NoRestrctn I [2.00 4.30] -- intra
23-> VAL 83 HN - VAL 83 HB 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
31-> PHE 3 HN - PHE 3 HB1 1.80 4.37 # NoRestrctn I [2.00 4.30] -- intra
34-> LYS 11 HN - LYS 11 HB1 1.80 4.54 # NoRestrctn I [2.00 4.30] -- intra
36-> ASN 19 HN - ASN 19 HB2 1.80 4.57 # NoRestrctn I [2.00 4.30] -- intra
40-> TYR 24 HN - TYR 24 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
42-> HIS 27 HN - HIS 27 HB2 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
43-> LYS 29 HN - LYS 29 HB2 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
45-> LYS 40 HN - LYS 40 HB1 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
46-> TYR 44 HN - TYR 44 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
48-> TYR 50 HN - TYR 50 HB2 1.80 4.48 # NoRestrctn I [2.00 4.30] -- intra
50-> ASN 52 HN - ASN 52 HB* 1.80 4.00 # NoRestrctn I [2.29 3.93] -- intra
51-> TRP 53 HN - TRP 53 HB1 1.80 4.49 # NoRestrctn I [2.00 4.30] -- intra
52-> LEU 57 HN - LEU 57 HB2 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
53-> LYS 60 HN - LYS 60 HB2 1.80 4.61 # NoRestrctn I [2.00 4.30] -- intra
59-> TYR 77 HN - TYR 77 HB2 1.80 4.53 # NoRestrctn I [2.00 4.30] -- intra
61-> ASN 80 HN - ASN 80 HB1 1.80 4.48 # NoRestrctn I [2.00 4.30] -- intra
68-> PHE 101 HN - PHE 101 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
77-> ASN 19 HN - ASN 19 HB1 1.80 4.61 # NoRestrctn I [2.00 4.30] -- intra
81-> GLU 25 HN - GLU 25 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
82-> HIS 27 HN - HIS 27 HB1 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
86-> SER 38 HN - SER 38 HB2 1.80 4.33 # NoRestrctn I [2.00 4.30] -- intra
91-> TYR 50 HN - TYR 50 HB1 1.80 4.48 # NoRestrctn I [2.00 4.30] -- intra
92-> LYS 51 HN - LYS 51 HB2 1.80 4.51 # NoRestrctn I [2.00 4.30] -- intra
94-> LYS 60 HN - LYS 60 HB1 1.80 4.61 # NoRestrctn I [2.00 4.30] -- intra
100-> TYR 77 HN - TYR 77 HB1 1.80 4.53 # NoRestrctn I [2.00 4.30] -- intra
109-> PHE 101 HN - PHE 101 HB2 1.80 4.48 # NoRestrctn I [2.00 4.30] -- intra
185-> THR 39 HN - THR 39 HA 1.80 3.23 # NoRestrctn I [2.22 2.95] -- intra
305-> LEU 65 HN - LEU 65 HB1 1.80 4.51 # NoRestrctn I [2.00 4.30] -- intra
318-> LYS 63 HN - LYS 63 HB1 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
352-> ASN 19 HB2 - ASN 19 HD21 1.80 3.62 # NoRestrctn I [2.10 3.57] -- intra
353-> ASN 46 HB2 - ASN 46 HD21 1.80 4.25 # NoRestrctn I [2.10 3.57] -- intra
354-> ASN 19 HB1 - ASN 19 HD21 1.80 3.83 # NoRestrctn I [2.10 3.57] -- intra
355-> ASN 46 HB1 - ASN 46 HD21 1.80 4.25 # NoRestrctn I [2.10 3.57] -- intra
534-> GLU 86 HN - ASN 87 HA 1.80 5.40 # NoRestrctn S [2.00 3.99] -- sequential
613-> LYS 20 HN - LEU 21 HA 1.80 5.75 # NoRestrctn S [2.00 3.99] -- sequential
631-> ASN 96 HN - ASN 97 HA 1.80 5.41 # NoRestrctn S [2.00 3.99] -- sequential
642-> VAL 36 HN - PRO 37 HA 1.80 5.46 # NoRestrctn S [2.00 3.99] -- sequential
655-> ASP 14 HN - VAL 15 HA 1.80 5.67 # NoRestrctn S [2.00 3.99] -- sequential
697-> VAL 106 HN - LEU 107 HA 1.80 5.69 # NoRestrctn S [2.00 3.99] -- sequential
821-> VAL 16 HN - GLY 17 HA2 1.80 5.52 # NoRestrctn S [2.00 3.99] -- sequential
954-> LEU 107 HA - LEU 107 HB* 1.80 3.29 # FixedDistn I [0.00 0.00] -- intra
963-> ILE 45 HA - ILE 45 HG2* 1.80 3.79 # NoRestrctn I [2.63 3.78] -- intra
990-> LEU 49 HA - LEU 49 HG 1.80 4.63 # NoRestrctn I [2.06 4.26] -- intra
991-> LEU 65 HA - LEU 65 HG 1.80 4.39 # NoRestrctn I [2.06 4.26] -- intra
1010-> VAL 28 HN - VAL 28 HB 1.80 4.39 # NoRestrctn I [2.00 4.30] -- intra
1012-> SER 56 HA - SER 56 HB* 1.80 3.30 # FixedDistn I [0.00 0.00] -- intra
1021-> LEU 57 HA - LEU 57 HG 1.80 4.70 # NoRestrctn I [2.06 4.26] -- intra
1022-> LEU 92 HA - LEU 92 HG 1.80 4.64 # NoRestrctn I [2.06 4.26] -- intra
1038-> GLU 74 HB1 - GLU 74 HG1 1.80 3.30 # NoRestrctn I [1.99 3.26] -- intra
1040-> GLU 74 HB1 - GLU 74 HG2 1.80 3.30 # NoRestrctn I [1.99 3.26] -- intra
1045-> SER 38 HN - SER 38 HB1 1.80 4.33 # NoRestrctn I [2.00 4.30] -- intra
1108-> ILE 34 HB - ILE 34 HD1* 1.80 3.92 # NoRestrctn I [2.63 3.78] -- intra
1109-> ILE 45 HB - ILE 45 HD1* 1.80 3.82 # NoRestrctn I [2.63 3.78] -- intra
1110-> ILE 79 HB - ILE 79 HD1* 1.80 4.06 # NoRestrctn I [2.63 3.78] -- intra
1121-> ILE 34 HA - ILE 34 HG2* 1.80 3.87 # NoRestrctn I [2.63 3.78] -- intra
1130-> ILE 79 HA - ILE 79 HG2* 1.80 3.85 # NoRestrctn I [2.63 3.78] -- intra
1290-> ASN 97 HN - VAL 98 HA 1.80 5.94 # NoRestrctn S [2.00 3.99] -- sequential
2196-> GLU 9 HN - GLU 9 HB1 1.80 4.33 # NoRestrctn I [2.00 4.30] -- intra
2216-> LEU 6 HA - LEU 6 HG 1.80 4.48 # NoRestrctn I [2.06 4.26] -- intra
2249-> GLU 9 HA - GLU 9 HG* 1.80 4.49 # NoRestrctn I [2.23 4.01] -- intra
2550-> LEU 31 HN - GLY 32 HA* 1.80 5.15 # NoRestrctn S [2.00 3.55] -- sequential
2643-> LYS 60 HN - LYS 60 HB* 1.80 3.98 # NoRestrctn I [2.29 3.93] -- intra
2693-> TYR 77 HN - TYR 77 HB* 1.80 3.97 # NoRestrctn I [2.15 3.88] -- intra
2748-> GLU 91 HA - GLU 91 HG* 1.80 4.06 # NoRestrctn I [2.23 4.01] -- intra
====== TOTAL ======: 68
table of distance constraints violations
Residual Violations greater than 0.10
469-> VAL 26 HG2* - THR 66 HN [ 1.80 5.30] 0.08 0.00 0.08 0.09 0.09 0.04 0.05 0.11 0.09 0.10 0.09 0.10 0.10 0.00 0.04 0.08 0.09 0.12 0.10 0.09 - 18 [ 0.04 .. 0.12]
479-> ASN 19 HD21 - THR 72 HG2* [ 1.80 5.20] 0.10 0.10 0.11 0.08 0.09 0.06 0.04 0.08 0.07 0.04 0.07 0.09 0.09 0.09 0.10 0.06 0.07 0.08 0.08 0.11 - 20 [ 0.04 .. 0.11]
566-> ILE 34 HN - PRO 59 HB2 [ 1.80 5.16] 0.04 0.26 0.01 0.03 0.03 0.03 0.04 0.03 0.03 0.05 0.05 0.04 0.04 0.02 0.00 0.05 0.03 0.03 0.02 0.04 - 19 [ 0.01 .. 0.26]
619-> VAL 43 HN - TYR 50 HD* [ 1.80 5.10] 0.03 0.00 0.01 0.02 0.01 0.12 0.11 0.06 0.05 0.02 0.02 0.02 0.05 0.13 0.06 0.06 0.02 0.03 0.02 0.04 - 20 [ 0.00 .. 0.13]
829-> VAL 28 HN - LYS 29 HG3 [ 1.80 6.05] 0.08 0.12 0.24 0.35 0.41 0.13 0.47 0.39 0.21 0.22 0.45 0.29 0.28 0.41 0.45 0.31 0.12 0.27 0.33 0.32 - 20 [ 0.08 .. 0.47]
998-> LYS 29 HA - LYS 29 HD3 [ 1.80 4.63] 0.10 0.00 0.11 0.20 0.17 0.00 0.03 0.17 0.14 0.13 0.02 0.14 0.14 0.02 0.00 0.13 0.00 0.14 0.15 0.13 - 18 [ 0.00 .. 0.20]
1288-> VAL 41 HA - ALA 81 HB* [ 1.80 5.01] 0.23 0.18 0.24 0.34 0.25 0.32 0.30 0.29 0.14 0.28 0.15 0.28 0.15 0.19 0.22 0.23 0.21 0.18 0.16 0.20 - 20 [ 0.14 .. 0.34]
1368-> VAL 43 HG2* - ILE 45 HD1* [ 1.80 5.83] 0.01 0.10 0.01 0.01 0.00 0.00 0.04 0.02 0.00 0.05 0.05 0.00 0.00 0.00 0.05 0.00 0.05 0.05 0.03 0.03 - 14 [ 0.00 .. 0.10]
1409-> THR 82 HB - GLU 85 HB2 [ 1.80 5.20] 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.03 0.02 0.00 - 7 [ 0.00 .. 0.20]
1579-> LEU 107 HB* - GLU 108 HB* [ 1.80 4.84] 0.00 0.00 0.00 0.00 0.08 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.08 .. 0.11]
1636-> ASN 30 HD22 - GLY 35 HA3 [ 1.80 5.27] 0.10 0.09 0.09 0.09 0.09 0.12 0.09 0.11 0.07 0.09 0.08 0.08 0.10 0.07 0.09 0.09 0.07 0.08 0.08 0.14 - 20 [ 0.07 .. 0.14]
1888-> LYS 29 HE2 - LEU 31 HD2* [ 1.80 4.33] 0.21 0.16 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 - 4 [ 0.11 .. 0.21]
1889-> LYS 29 HE3 - LEU 31 HD2* [ 1.80 4.33] 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.26 0.20 0.07 0.00 0.00 0.08 0.08 0.00 0.00 0.00 0.00 0.00 - 6 [ 0.07 .. 0.26]
1976-> LEU 6 HD2* - THR 39 HA [ 1.80 4.92] 0.00 0.06 0.02 0.00 0.00 0.09 0.20 0.01 0.00 0.05 0.00 0.06 0.03 0.07 0.01 0.02 0.00 0.06 0.02 0.00 - 13 [ 0.01 .. 0.20]
1995-> LYS 20 HE* - LEU 21 HD1* [ 1.80 6.05] 0.08 0.09 0.10 0.10 0.07 0.10 0.07 0.07 0.08 0.07 0.07 0.11 0.09 0.10 0.06 0.07 0.10 0.10 0.11 0.08 - 20 [ 0.06 .. 0.11]
2019-> ASP 84 HA - GLU 85 HG* [ 1.80 5.76] 0.00 0.00 0.00 0.00 0.22 0.00 0.31 0.00 0.24 0.00 0.00 0.00 0.24 0.28 0.29 0.00 0.00 0.00 0.00 0.00 - 6 [ 0.22 .. 0.31]
2129-> GLU 23 HG2 - THR 66 HG2* [ 1.80 5.03] 0.30 0.33 0.23 0.16 0.32 0.14 0.12 0.14 0.31 0.31 0.15 0.16 0.16 0.20 0.26 0.17 0.21 0.15 0.15 0.28 - 20 [ 0.12 .. 0.33]
2194-> LYS 63 HE3 - LEU 65 HD2* [ 1.80 5.67] 0.00 0.10 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 - 2 [ 0.10 .. 0.11]
2248-> PRO 4 HG2 - VAL 89 HG2* [ 1.80 4.17] 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.07 0.05 0.06 0.00 0.12 0.00 0.00 0.00 0.00 0.00 - 6 [ 0.05 .. 0.15]
2250-> GLU 9 HB3 - HIS 27 HB3 [ 1.80 4.87] 0.08 0.12 0.13 0.12 0.11 0.14 0.14 0.11 0.10 0.10 0.08 0.10 0.11 0.17 0.09 0.11 0.11 0.10 0.08 0.12 - 20 [ 0.08 .. 0.17]
2331-> HIS 27 HD2 - VAL 64 HG1* [ 1.80 4.73] 0.24 0.22 0.17 0.38 0.34 0.16 0.17 0.35 0.26 0.30 0.16 0.22 0.28 0.29 0.23 0.22 0.18 0.48 0.07 0.48 - 20 [ 0.07 .. 0.48]
2334-> HIS 27 HA - HIS 27 HD2 [ 1.80 4.26] 0.23 0.29 0.18 0.28 0.26 0.22 0.22 0.24 0.21 0.15 0.18 0.22 0.24 0.29 0.22 0.20 0.19 0.28 0.11 0.31 - 20 [ 0.11 .. 0.31]
2359-> TYR 44 HE* - GLU 85 HG* [ 1.80 4.21] 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.16 0.16 0.00 0.00 0.04 0.00 0.00 0.00 - 7 [ 0.00 .. 0.16]
2456-> MET 1 HB* - PHE 3 HZ [ 1.80 4.41] 0.00 0.05 0.00 0.00 0.00 0.23 0.21 0.14 0.00 0.01 0.09 0.00 0.00 0.60 0.00 0.00 0.02 0.00 0.01 0.00 - 9 [ 0.01 .. 0.60]
2631-> VAL 55 HG2* - LYS 63 HD* [ 1.80 5.10] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.26 0.07 0.06 0.00 0.24 0.00 0.00 0.07 0.00 0.00 0.13 0.01 - 8 [ 0.01 .. 0.26]
2652-> LYS 63 HA - LYS 63 HE* [ 1.80 4.30] 0.00 0.07 0.00 0.00 0.00 0.03 0.05 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 - 4 [ 0.03 .. 0.11]
-------------------------------------------
Number of Violations greater than 0.10 6 12 8 7 9 10 11 10 10 7 5 9 12 13 7 7 7 8 8 9
-------------------------------------------
---- 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 7 5 3 3 7 6 6 3 3 4 5 7 8 1 4 5 5 7 4 4.70
0.2 - 0.5 ang: 5 5 3 4 6 3 5 4 7 4 1 4 5 4 6 3 2 3 1 5 4.00
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0.05
Total : 54 59 44 51 58 58 71 60 51 55 59 53 56 57 58 53 46 51 54 48 54.80
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 : 0.297 0.325 0.240 0.384 0.407 0.316 0.472 0.392 0.305 0.312 0.450 0.292 0.281 0.600 0.453 0.310 0.209 0.484 0.328 0.478 0.600
Max Intra Viol : 0.230 0.286 0.177 0.284 0.257 0.217 0.216 0.236 0.211 0.154 0.180 0.218 0.243 0.294 0.223 0.196 0.195 0.281 0.154 0.308 0.308
Max Seque Viol : 0.084 0.121 0.240 0.354 0.407 0.126 0.472 0.392 0.245 0.215 0.450 0.292 0.281 0.414 0.453 0.310 0.118 0.272 0.328 0.321 0.472
Max Medium Viol : 0.210 0.205 0.040 0.059 0.065 0.229 0.207 0.142 0.263 0.199 0.094 0.072 0.054 0.600 0.086 0.046 0.133 0.082 0.099 0.066 0.600
Max Long Viol : 0.297 0.325 0.235 0.384 0.343 0.316 0.301 0.352 0.305 0.312 0.164 0.283 0.279 0.291 0.261 0.232 0.209 0.484 0.160 0.478 0.484
Average Violation : 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.00123
Avge Intra Viol : 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.001 0.000 0.001 0.000 0.001 0.000 0.001 0.00067
Avge Seque Viol : 0.000 0.001 0.000 0.000 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.000 0.000 0.002 0.001 0.000 0.001 0.000 0.000 0.000 0.00057
Avge Mediu Viol : 0.001 0.002 0.001 0.002 0.003 0.001 0.004 0.002 0.002 0.001 0.003 0.002 0.002 0.003 0.003 0.002 0.001 0.001 0.002 0.002 0.00207
Avge Long Viol : 0.002 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.001 0.002 0.001 0.002 0.00167
RMS Violation : 0.012 0.014 0.011 0.015 0.016 0.012 0.016 0.014 0.015 0.013 0.013 0.012 0.014 0.019 0.015 0.012 0.010 0.014 0.011 0.016 0.01389
RMS Intra : 0.011 0.012 0.009 0.015 0.013 0.010 0.010 0.012 0.011 0.009 0.008 0.011 0.012 0.014 0.009 0.010 0.008 0.014 0.008 0.014 0.01111
RMS Sequential : 0.009 0.012 0.002 0.003 0.003 0.010 0.010 0.006 0.011 0.009 0.007 0.003 0.003 0.024 0.007 0.003 0.006 0.004 0.005 0.004 0.00854
RMS Medium range : 0.009 0.011 0.016 0.022 0.029 0.010 0.035 0.024 0.020 0.014 0.028 0.020 0.023 0.031 0.033 0.020 0.009 0.018 0.022 0.020 0.02223
RMS Long range : 0.015 0.016 0.013 0.017 0.017 0.014 0.015 0.016 0.016 0.017 0.011 0.014 0.015 0.015 0.014 0.014 0.012 0.017 0.010 0.019 0.01507
Final --global-- Summary for 20 models, 2787 NOEs/model, 55740 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 68.294
Summ sq. viol : 10.753
Maximum viol : 0.600
Average viol : 0.00123
RMSD viol : 0.01389
Std. Dev. viol : 0.01384
RMS Intra : 0.01111
RMS Seque : 0.00854
RMS Medi : 0.02223
RMS Long : 0.01507
table of dihedral angle constraints violations
3-> [PHE A 3] PHI -138.5 -113.7 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.0]
5-> [PRO A 4] PSI 136.4 172.8 0.0 0.0 0.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 0.0 0.0 0.0 0.2 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 1.3]
43-> [ASN A 30] PSI 130.4 162.2 0.0 0.3 1.5 2.9 1.8 0.0 0.0 0.0 0.7 0.0 2.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 6 [ 0.0 .. 2.9]
52-> [SER A 38] PSI -20.9 5.0 7.4 4.7 8.2 6.0 5.4 5.5 4.6 6.8 6.1 6.3 7.0 6.6 5.7 5.2 6.8 6.1 6.9 6.6 7.2 6.1 - 20 [ 4.6 .. 8.2]
53-> [THR A 39] PHI -128.9 -96.1 16.9 17.2 13.6 15.7 16.1 15.1 17.1 15.6 15.0 14.0 16.8 15.4 15.5 18.0 15.3 13.9 16.6 15.3 15.6 12.8 - 20 [ 12.8 .. 18.0]
130-> [VAL A 83] PSI 142.3 170.8 1.3 1.6 0.0 0.2 1.2 0.0 0.0 0.6 0.0 0.0 2.4 1.4 0.7 0.0 1.3 0.0 2.2 2.3 2.0 0.0 - 12 [ 0.0 .. 2.4]
166-> [VAL A 106] PSI 144.9 167.3 0.0 0.0 0.0 0.0 6.4 0.0 6.5 0.0 0.0 0.0 0.4 0.0 0.0 0.0 0.0 4.5 6.5 0.0 0.0 0.0 - 6 [ 0.0 .. 6.5]
---- 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 : 2 2 2 2 4 1 4 1 1 1 3 2 1 1 2 2 3 2 2 1 1.95
> 10. degrees : 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1.00
Total : 3 4 3 4 5 2 5 3 3 2 5 3 3 3 4 3 4 3 3 2 3.35
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 : 16.9 17.2 13.6 15.7 16.1 15.1 17.1 15.6 15.0 14.0 16.8 15.4 15.5 18.0 15.3 13.9 16.6 15.3 15.6 12.8 18.04
Max PHI Viol : 16.9 17.2 13.6 15.7 16.1 15.1 17.1 15.6 15.0 14.0 16.8 15.4 15.5 18.0 15.3 13.9 16.6 15.3 15.6 12.8 18.04
Max PSI Viol : 7.4 4.7 8.2 6.0 6.4 5.5 6.5 6.8 6.1 6.3 7.0 6.6 5.7 5.2 6.8 6.1 6.9 6.6 7.2 6.1 8.22
Average Violation : 0.2 0.1 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.148
Avge PHI Viol : 0.454 0.458 0.407 0.437 0.443 0.429 0.483 0.436 0.428 0.413 0.453 0.433 0.435 0.469 0.432 0.412 0.450 0.432 0.436 0.395 0.437
Avge PSI Viol : 0.321 0.280 0.339 0.328 0.420 0.255 0.386 0.298 0.285 0.273 0.378 0.309 0.278 0.253 0.311 0.356 0.430 0.325 0.331 0.269 0.325
RMS Violation : 1.436 1.392 1.236 1.321 1.417 1.245 1.479 1.319 1.262 1.191 1.435 1.302 1.286 1.458 1.302 1.232 1.490 1.304 1.341 1.100 1.331
RMS PHI Viol : 1.867 1.902 1.497 1.733 1.775 1.665 1.904 1.718 1.661 1.547 1.854 1.696 1.715 1.992 1.689 1.539 1.830 1.686 1.720 1.414 1.726
RMS PSI Viol : 0.821 0.543 0.911 0.721 0.944 0.598 0.886 0.746 0.674 0.684 0.843 0.739 0.631 0.569 0.752 0.829 1.058 0.764 0.817 0.663 0.770
Final --global-- Summary for 20 models, 166 ACOs/model, 3320 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 491.08
Summ. Sq. Viol. : 5884.10
Max. Viol. : 18.041
Avg. Viol. : 0.14791
RMS Viol. : 1.33128
Std. Dev. Viol. : 1.32304
JPEG image for inter-residue distance constraints per residue plot
S(phi)|S(psi) V/S Residue number
Text output from PDBStat of phi psi order
# CHAIN .GT. SUM.GT.
# RES ID DIH S(phi) S(psi) S(chi1) S(chi2) S(chi3) S(chi4) S(chi5) 0.90 1.6
# -----------------------------------------------------------------------------------
MET A 1 0.308 0.861 0.525 0.341
GLU A 2 0.979 0.993 0.807 0.777 0.907 2 2
PHE A 3 0.997 0.985 0.998 0.699 3 3
PRO A 4 0.998 0.998 0.963 0.927 4 4
ASP A 5 0.997 0.996 1.000 0.995 5 5
LEU A 6 0.997 0.998 0.998 1.000 6 6
THR A 7 1.000 0.999 0.999 7 7
VAL A 8 1.000 1.000 1.000 8 8
GLU A 9 1.000 1.000 0.998 0.998 0.885 9 9
ILE A 10 0.999 0.999 1.000 1.000 10 10
LYS A 11 1.000 0.999 0.768 0.998 1.000 1.000 11 11
GLY A 12 0.998 0.999 12 12
PRO A 13 1.000 0.991 1.000 1.000 13 13
ASP A 14 0.988 0.978 0.507 0.927 14 14
VAL A 15 0.998 1.000 1.000 15 15
VAL A 16 1.000 1.000 1.000 16 16
GLY A 17 1.000 0.999 17 17
VAL A 18 0.999 1.000 1.000 18 18
ASN A 19 1.000 0.999 0.999 0.975 19 19
LYS A 20 0.996 0.991 0.999 1.000 0.999 0.999 20 20
LEU A 21 0.996 1.000 1.000 1.000 21 21
ALA A 22 1.000 1.000 22 22
GLU A 23 0.998 0.999 0.999 0.999 0.705 23 23
TYR A 24 1.000 1.000 1.000 1.000 24 24
GLU A 25 1.000 1.000 1.000 1.000 0.979 25 25
VAL A 26 1.000 1.000 1.000 26 26
HIS A 27 0.999 0.999 0.999 0.999 27 27
VAL A 28 1.000 1.000 1.000 28 28
LYS A 29 1.000 1.000 0.998 0.997 0.983 0.325 29 29
ASN A 30 1.000 0.999 0.995 0.953 30 30
LEU A 31 0.999 0.998 0.999 1.000 31 31
GLY A 32 0.999 0.999 32 32
GLY A 33 1.000 1.000 33 33
ILE A 34 1.000 1.000 0.999 1.000 34 34
GLY A 35 0.999 0.999 35 35
VAL A 36 1.000 1.000 1.000 36 36
PRO A 37 1.000 1.000 1.000 1.000 37 37
SER A 38 1.000 1.000 1.000 38 38
THR A 39 1.000 0.999 1.000 39 39
LYS A 40 1.000 1.000 1.000 0.997 0.998 0.999 40 40
VAL A 41 1.000 1.000 1.000 41 41
ARG A 42 1.000 1.000 0.999 0.959 0.860 0.784 1.000 42 42
VAL A 43 1.000 1.000 1.000 43 43
TYR A 44 1.000 1.000 0.997 0.799 44 44
ILE A 45 1.000 1.000 1.000 1.000 45 45
ASN A 46 1.000 1.000 0.950 0.984 46 46
GLY A 47 1.000 0.999 47 47
THR A 48 1.000 1.000 1.000 48 48
LEU A 49 1.000 1.000 1.000 1.000 49 49
TYR A 50 1.000 1.000 0.998 0.999 50 50
LYS A 51 1.000 1.000 1.000 0.998 1.000 1.000 51 51
ASN A 52 0.999 1.000 1.000 1.000 52 52
TRP A 53 1.000 1.000 0.997 0.999 53 53
THR A 54 0.999 1.000 1.000 54 54
VAL A 55 1.000 1.000 1.000 55 55
SER A 56 1.000 1.000 0.706 56 56
LEU A 57 1.000 1.000 1.000 1.000 57 57
GLY A 58 1.000 0.999 58 58
PRO A 59 0.999 0.999 0.986 0.972 59 59
LYS A 60 0.999 0.999 1.000 1.000 1.000 1.000 60 60
GLU A 61 1.000 1.000 0.998 0.724 0.839 61 61
GLU A 62 1.000 1.000 1.000 1.000 0.923 62 62
LYS A 63 1.000 1.000 0.999 0.787 0.701 0.899 63 63
VAL A 64 1.000 1.000 1.000 64 64
LEU A 65 1.000 1.000 0.999 1.000 65 65
THR A 66 1.000 1.000 1.000 66 66
PHE A 67 1.000 1.000 1.000 1.000 67 67
SER A 68 1.000 0.999 1.000 68 68
TRP A 69 0.998 1.000 0.999 0.984 69 69
THR A 70 1.000 0.999 1.000 70 70
PRO A 71 1.000 0.957 1.000 1.000 71 71
THR A 72 0.965 0.996 1.000 72 72
GLN A 73 0.996 0.999 0.560 0.999 0.949 73 73
GLU A 74 0.997 1.000 0.991 0.478 0.909 74 74
GLY A 75 0.999 1.000 75 75
MET A 76 1.000 1.000 1.000 1.000 1.000 76 76
TYR A 77 1.000 0.999 1.000 0.899 77 77
ARG A 78 1.000 1.000 0.996 0.996 0.521 0.976 1.000 78 78
ILE A 79 1.000 1.000 1.000 1.000 79 79
ASN A 80 1.000 1.000 0.997 0.952 80 80
ALA A 81 1.000 1.000 81 81
THR A 82 1.000 1.000 1.000 82 82
VAL A 83 0.999 1.000 1.000 83 83
ASP A 84 0.998 0.996 0.999 0.982 84 84
GLU A 85 1.000 1.000 0.715 0.832 0.900 85 85
GLU A 86 1.000 0.999 0.999 0.770 0.872 86 86
ASN A 87 0.999 0.997 0.753 0.902 87 87
THR A 88 0.987 0.998 0.999 88 88
VAL A 89 0.990 0.999 0.588 89 89
VAL A 90 1.000 0.999 1.000 90 90
GLU A 91 0.993 0.997 0.998 0.702 0.594 91 91
LEU A 92 0.999 1.000 0.999 1.000 92 92
ASN A 93 0.990 0.976 0.755 0.850 93 93
GLU A 94 0.990 0.995 0.998 0.738 0.982 94 94
ASN A 95 0.998 0.995 1.000 0.986 95 95
ASN A 96 0.999 0.991 0.468 0.930 96 96
ASN A 97 0.981 0.996 0.997 0.850 97 97
VAL A 98 1.000 1.000 1.000 98 98
ALA A 99 1.000 1.000 99 99
THR A 100 1.000 1.000 1.000 100 100
PHE A 101 1.000 1.000 1.000 0.899 101 101
ASP A 102 1.000 1.000 0.770 0.935 102 102
VAL A 103 1.000 1.000 1.000 103 103
SER A 104 1.000 1.000 1.000 104 104
VAL A 105 1.000 1.000 1.000 105 105
VAL A 106 1.000 0.995 1.000 106 106
LEU A 107 0.992 0.937 0.999 1.000 107 107
GLU A 108 0.747 0.772 0.999 0.706
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 `PFR193A_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 1 is: 0.219
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 2 is: 0.239
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 3 is: 0.382
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 4 is: 0.207
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 5 is: 0.218
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 6 is: 0.313
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 7 is: 0.467
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 8 is: 0.213
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 9 is: 0.255
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 10 is: 0.281
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 11 is: 0.202 (*)
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 12 is: 0.375
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 13 is: 0.212
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 14 is: 0.268
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 15 is: 0.266
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 16 is: 0.262
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 17 is: 0.229
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 18 is: 0.210
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 19 is: 0.237
> Kabsch RMSD of backbone atoms in res. A[2..107],for model 20 is: 0.231
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..107], is: 0.264
> Range of RMSD values to reference struct. is 0.202 to 0.467
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 1 is: 0.424
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 2 is: 0.554
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 3 is: 0.533
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 4 is: 0.462
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 5 is: 0.402 (*)
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 6 is: 0.548
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 7 is: 0.627
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 8 is: 0.410
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 9 is: 0.458
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 10 is: 0.538
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 11 is: 0.436
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 12 is: 0.526
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 13 is: 0.418
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 14 is: 0.437
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 15 is: 0.527
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 16 is: 0.488
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 17 is: 0.453
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 18 is: 0.434
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 19 is: 0.480
> Kabsch RMSD of heavy atoms in res. A[2..107],for model 20 is: 0.442
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..107], is: 0.480
> Range of RMSD values to reference struct. is 0.402 to 0.627
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..108],for model 1 is: 0.242
> Kabsch RMSD of backb atoms in res. *[1..108],for model 2 is: 0.340
> Kabsch RMSD of backb atoms in res. *[1..108],for model 3 is: 0.436
> Kabsch RMSD of backb atoms in res. *[1..108],for model 4 is: 0.293
> Kabsch RMSD of backb atoms in res. *[1..108],for model 5 is: 0.282
> Kabsch RMSD of backb atoms in res. *[1..108],for model 6 is: 0.371
> Kabsch RMSD of backb atoms in res. *[1..108],for model 7 is: 0.611
> Kabsch RMSD of backb atoms in res. *[1..108],for model 8 is: 0.237
> Kabsch RMSD of backb atoms in res. *[1..108],for model 9 is: 0.291
> Kabsch RMSD of backb atoms in res. *[1..108],for model 10 is: 0.292
> Kabsch RMSD of backb atoms in res. *[1..108],for model 11 is: 0.273
> Kabsch RMSD of backb atoms in res. *[1..108],for model 12 is: 0.432
> Kabsch RMSD of backb atoms in res. *[1..108],for model 13 is: 0.237 (*)
> Kabsch RMSD of backb atoms in res. *[1..108],for model 14 is: 0.404
> Kabsch RMSD of backb atoms in res. *[1..108],for model 15 is: 0.313
> Kabsch RMSD of backb atoms in res. *[1..108],for model 16 is: 0.380
> Kabsch RMSD of backb atoms in res. *[1..108],for model 17 is: 0.246
> Kabsch RMSD of backb atoms in res. *[1..108],for model 18 is: 0.247
> Kabsch RMSD of backb atoms in res. *[1..108],for model 19 is: 0.397
> Kabsch RMSD of backb atoms in res. *[1..108],for model 20 is: 0.327
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..108], is: 0.333
> Range of RMSD values to reference struct. is 0.237 to 0.611
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 1 is: 0.461
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 2 is: 0.711
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 3 is: 0.612
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 4 is: 0.543
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 5 is: 0.445 (*)
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 6 is: 0.699
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 7 is: 0.836
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 8 is: 0.485
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 9 is: 0.556
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 10 is: 0.590
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 11 is: 0.522
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 12 is: 0.766
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 13 is: 0.480
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 14 is: 0.564
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 15 is: 0.552
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 16 is: 0.557
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 17 is: 0.510
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 18 is: 0.458
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 19 is: 0.624
> Kabsch RMSD of heavy atoms in res. *[1..108],for model 20 is: 0.591
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..108], is: 0.578
> Range of RMSD values to reference struct. is 0.445 to 0.836
Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues
RMSD Values
all residues ordered residues selected residues
All backbone atoms 0.3 0.3 0.3
All heavy atoms 0.6 0.5 0.5
Contact Map (constraints list and 3D Coordinates)
JPEG image of Contact Map for Constraints
JPEG image of Contact Map for Coordinates
Output from PROCHECK
Ramachandran Plot for all models
Text summary of Ramachandran Plot
+----------<<< P R O C H E C K S U M M A R Y >>>----------+
| |
| PFR193A_R3Cons_em_bcr3_020.rin 0.0 2120 residues |
| |
| Ramachandran plot: 95.1% core 4.9% allow 0.0% gener 0.0% disall |
| |
| All Ramachandrans: 0 labelled residues (out of2120) |
| Chi1-chi2 plots: 0 labelled residues (out of1160) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties - page $num_n
JPEG for all model Residue Properties - page $num_n
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
2 -0.50
3 -0.19
4 -0.49
5 -1.06
6 -0.15
7 0.14
8 -0.02
9 -0.57
10 0.19
11 -0.24
12 -0.57
13 -0.11
14 0.16
15 0.50
16 -0.02
17 -0.33
18 -0.52
19 0.25
20 -0.40
21 -0.12
22 -0.79
23 -0.47
24 0.20
25 -0.49
26 0.41
27 -0.59
28 0.57
29 -0.31
30 -0.20
31 -1.68
32 -0.69
33 0.89
34 -0.17
35 -1.12
36 0.39
37 -0.93
38 -0.43
39 -1.47
40 -0.20
41 0.56
42 -0.21
43 0.32
44 0.51
45 -0.13
46 0.58
47 0.82
48 -0.03
49 -0.60
50 -1.28
51 -1.19
52 -0.72
53 -0.39
54 0.40
55 -0.35
56 -0.02
57 -0.36
58 -0.14
59 -2.07
60 -1.06
61 -0.48
62 -0.43
63 -0.28
64 0.41
65 -0.11
66 0.34
67 0.08
68 -0.15
69 -0.34
70 -0.75
71 -1.91
72 -0.14
73 -0.32
74 -0.42
75 -0.56
76 -0.48
77 0.60
78 -0.52
79 0.23
80 -0.35
81 -0.73
82 0.40
83 0.09
84 -0.71
85 0.86
86 -0.32
87 -0.62
88 -0.11
89 0.28
90 -0.21
91 -1.62
92 0.34
93 -1.30
94 -0.76
95 0.15
96 0.17
97 0.12
98 0.08
99 -0.83
100 0.49
101 -0.34
102 -0.37
103 0.42
104 -0.62
105 0.31
106 -0.43
107 -0.52
#Reported_Model_Average -0.263
#Overall_Average_Reported -0.263
Procheck G-factors for all dihedral angles for each residue
JPEG image for residue all dihedral G-factors
Table of Procheck G-factors for all dihedrals for ordered residues
#alldih_gfactor
#Residue\Model average
2 0.11
3 0.17
4 -0.49
5 -0.35
6 0.30
7 -0.34
8 -0.24
9 0.29
10 0.53
11 0.31
12 -0.57
13 -0.11
14 0.31
15 0.59
16 -0.09
17 -0.33
18 -0.77
19 0.63
20 -0.14
21 0.14
22 -0.79
23 -0.02
24 0.36
25 0.12
26 0.41
27 0.36
28 -0.24
29 -0.48
30 -0.05
31 -0.45
32 -0.69
33 0.89
34 -0.41
35 -1.12
36 0.54
37 -0.93
38 0.19
39 -0.38
40 0.48
41 0.59
42 0.21
43 0.50
44 0.36
45 0.32
46 0.88
47 0.82
48 0.36
49 -0.03
50 -0.41
51 -0.34
52 -0.94
53 -0.55
54 0.50
55 -0.40
56 0.07
57 0.28
58 -0.14
59 -2.07
60 0.04
61 0.02
62 0.17
63 -0.04
64 0.53
65 0.17
66 0.23
67 -0.04
68 0.03
69 -0.52
70 -0.07
71 -1.91
72 0.16
73 0.32
74 -0.70
75 -0.56
76 0.17
77 0.54
78 0.07
79 0.53
80 -0.16
81 -0.73
82 0.46
83 -0.49
84 -0.50
85 0.74
86 0.32
87 -0.13
88 0.20
89 -0.07
90 0.22
91 -0.41
92 0.63
93 -0.53
94 0.11
95 0.69
96 0.21
97 -0.37
98 0.31
99 -0.83
100 0.57
101 0.11
102 0.19
103 0.54
104 -0.09
105 0.47
106 -0.35
107 0.18
#Reported_Model_Average -0.017
#Overall_Average_Reported -0.017
Output from Verify3D
Verify3D Score over a window of $winsize_s residues
JPEG image for Verify3D Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
2 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
3 -1.29 -0.84 -0.84 -1.29 -1.29 0.71 -0.84 -0.84 1.04 0.71 -0.84 0.71 1.04 -0.84 0.71 -0.84 0.71 -1.29 -0.84 0.71
4 -0.07 -0.07 0.64 0.59 -0.11 0.59 -0.07 -0.07 -0.07 -0.07 0.64 -0.07 -0.07 -0.07 0.64 -0.07 -0.07 0.59 0.64 -0.07
5 0.34 0.34 0.51 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.51 0.51
6 0.36 1.07 1.07 1.07 0.36 1.07 1.07 0.36 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
7 0.79 0.95 0.79 0.79 0.79 0.95 0.95 0.79 0.79 0.95 0.79 0.95 0.95 0.95 0.95 0.95 0.95 0.79 0.79 0.79
8 1.18 1.18 1.18 1.18 0.71 0.71 0.71 1.18 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71 0.71 1.18 1.18 0.71
9 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
10 1.07 1.50 1.50 1.50 1.50 1.50 1.50 1.07 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.50 1.50 1.50
11 0.55 -1.54 -1.54 -1.54 0.55 0.55 -1.54 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 -1.54 0.55 0.55
12 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
13 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
14 0.23 0.51 0.51 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 0.51 0.23 0.51 0.51
15 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
16 0.44 0.71 0.71 0.71 1.18 1.18 0.71 0.44 0.71 0.71 0.71 0.71 0.71 0.44 1.18 1.18 0.44 0.71 0.71 1.18
17 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
18 -0.74 -0.74 -0.74 -0.74 -0.09 -0.40 -0.74 -0.09 -0.74 -0.74 -0.74 -0.74 -0.74 -0.40 -0.09 -0.09 -0.74 -0.09 -0.09 -0.74
19 0.51 0.41 0.41 0.41 0.51 0.41 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.41 0.41 0.51
20 0.47 -0.10 0.47 0.47 0.47 -0.10 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 -0.10
21 -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
22 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
23 -0.37 -0.37 0.41 -0.37 0.41 -0.37 -0.37 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 0.41 -0.37 -0.37 -0.37 -0.37
24 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
25 0.41 -0.68 -0.68 0.41 -0.68 -0.68 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 -0.68 0.41 0.41 -0.68 0.41
26 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
27 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80
28 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
29 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 0.55 0.55 0.35 0.35 0.35 0.35 0.35
30 -0.33 -0.33 -0.33 -0.26 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.26
31 -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
32 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
33 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
34 -0.94 -0.54 -0.94 -0.94 -0.94 -0.54 -0.54 -0.94 -0.94 -0.94 -0.94 -0.94 -0.54 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
35 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
36 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 -0.40 0.66 0.66 0.66 1.00 0.66 1.00 0.66 0.66
37 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
38 0.34 0.17 0.17 0.17 0.17 0.17 0.34 0.17 0.17 0.59 0.17 0.34 0.17 0.17 0.17 0.17 0.59 0.17 0.17 0.59
39 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
40 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.35 0.35 0.55 0.35 0.55 0.55 0.55 0.55
41 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
42 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84
43 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
44 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09
45 1.50 1.50 1.50 1.50 1.50 1.07 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
46 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
47 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
48 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17
49 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
50 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.09 1.09 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
51 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 0.35 0.55 0.55 0.55 0.55 0.55 0.55
52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
53 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.07 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83
54 0.79 -0.17 0.79 0.79 0.79 -0.17 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
55 -0.09 -0.09 -0.09 -0.09 -0.09 1.00 1.00 -0.09 -0.09 -0.09 -0.09 1.00 -0.09 -0.09 -0.09 -0.09 1.00 -0.09 -0.09 1.00
56 0.17 0.17 0.34 0.17 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
57 0.77 1.06 0.77 0.77 0.77 0.77 0.77 0.77 0.77 1.06 0.77 0.77 1.06 0.77 0.77 0.77 1.06 0.77 0.77 0.77
58 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
59 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 0.25 0.44 0.44 0.25 0.44 0.44 0.44
60 -0.10 -0.10 -0.10 0.47 -0.10 0.47 0.47 -0.10 0.47 -0.10 -0.10 0.47 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
61 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
62 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
63 0.55 0.55 0.55 0.55 0.55 0.35 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
64 0.08 0.44 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
65 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
66 0.79 0.79 0.79 0.79 -0.17 0.79 0.79 -0.17 0.79 -0.17 0.79 0.79 0.79 0.79 0.79 -0.17 -0.17 -0.17 -0.17 0.79
67 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
68 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
69 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.55 0.55 0.08 0.55 0.08 0.08 0.55
71 -0.07 -0.07 -0.07 -0.07 -0.11 -0.07 -0.07 -0.11 -0.07 -0.11 -0.07 -0.11 -0.07 -0.11 -0.11 -0.11 -0.07 -0.07 -0.07 -0.07
72 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
73 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 0.25 0.25 -0.03 -0.03 -0.03 -0.03
74 0.28 0.28 0.28 -0.59 -0.59 0.28 0.28 -0.59 0.28 0.28 -0.59 -0.59 -0.59 -0.59 -0.59 0.28 -0.59 0.28 -0.59 -0.59
75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
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 -0.76
77 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.30 1.09 1.09 1.09
78 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19
79 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
80 0.00 -0.92 -0.92 -0.92 -0.92 -0.33 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92
81 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
82 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
83 0.71 0.71 0.71 0.71 1.18 1.18 1.18 1.18 0.71 1.18 0.71 1.18 0.71 1.18 1.18 1.18 1.18 0.71 0.71 0.71
84 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.34 0.51 0.51 -0.83 0.34 0.51 0.51 0.51 0.34 0.51 0.51 0.34
85 0.28 -0.46 0.28 0.28 0.28 0.28 -0.46 0.28 0.28 0.28 -0.46 -0.46 0.28 0.28 0.28 0.28 0.28 0.28 0.28 -0.46
86 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
87 0.41 0.51 0.41 0.41 0.41 0.51 0.41 0.51 0.51 0.41 0.41 0.41 0.41 0.51 0.41 0.41 0.51 0.41 0.41 0.41
88 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
89 -0.74 -0.74 -0.09 -0.09 -0.09 -0.09 -0.40 -0.09 0.66 -0.09 -0.74 -0.09 0.66 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09
90 -0.74 -0.74 -0.80 -0.80 -0.80 -0.74 -0.74 -0.80 -0.74 -0.80 -0.80 -0.74 -0.74 -0.80 -0.80 -0.80 -0.74 -0.80 -0.80 -0.74
91 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
92 -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
93 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
94 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28
95 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
96 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
97 -0.26 -0.26 0.51 0.51 -0.26 0.09 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 -0.26
98 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
99 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52 0.59 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 0.59 0.59 -0.52 -0.52 -0.52 -0.52
100 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
101 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37
102 -0.03 -0.03 -0.03 -0.30 -0.03 -0.30 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.30 -0.03 -0.03 -0.03 -0.30 -0.03 -0.03
103 0.71 1.18 0.71 1.18 0.71 1.18 0.71 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.18
104 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
105 0.71 1.18 0.71 0.71 0.71 1.18 1.18 0.71 0.71 0.71 1.18 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 1.18
106 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
107 -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
#Reported_Model_Average 0.391 0.369 0.395 0.390 0.390 0.439 0.406 0.384 0.434 0.422 0.404 0.407 0.429 0.395 0.462 0.419 0.427 0.389 0.397 0.428
#Overall_Average_Reported 0.409
Output from ProsaII
ProsaII Score over a window of $winsize_s residues
JPEG image for ProsaII Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
2 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
3 -1.29 -0.84 -0.84 -1.29 -1.29 0.71 -0.84 -0.84 1.04 0.71 -0.84 0.71 1.04 -0.84 0.71 -0.84 0.71 -1.29 -0.84 0.71
4 -0.07 -0.07 0.64 0.59 -0.11 0.59 -0.07 -0.07 -0.07 -0.07 0.64 -0.07 -0.07 -0.07 0.64 -0.07 -0.07 0.59 0.64 -0.07
5 0.34 0.34 0.51 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.51 0.51
6 0.36 1.07 1.07 1.07 0.36 1.07 1.07 0.36 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
7 0.79 0.95 0.79 0.79 0.79 0.95 0.95 0.79 0.79 0.95 0.79 0.95 0.95 0.95 0.95 0.95 0.95 0.79 0.79 0.79
8 1.18 1.18 1.18 1.18 0.71 0.71 0.71 1.18 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71 0.71 1.18 1.18 0.71
9 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
10 1.07 1.50 1.50 1.50 1.50 1.50 1.50 1.07 1.07 1.07 1.50 1.50 1.07 1.50 1.07 1.07 1.07 1.50 1.50 1.50
11 0.55 -1.54 -1.54 -1.54 0.55 0.55 -1.54 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 -1.54 0.55 0.55
12 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
13 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
14 0.23 0.51 0.51 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 0.51 0.23 0.51 0.51
15 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
16 0.44 0.71 0.71 0.71 1.18 1.18 0.71 0.44 0.71 0.71 0.71 0.71 0.71 0.44 1.18 1.18 0.44 0.71 0.71 1.18
17 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
18 -0.74 -0.74 -0.74 -0.74 -0.09 -0.40 -0.74 -0.09 -0.74 -0.74 -0.74 -0.74 -0.74 -0.40 -0.09 -0.09 -0.74 -0.09 -0.09 -0.74
19 0.51 0.41 0.41 0.41 0.51 0.41 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.41 0.41 0.51
20 0.47 -0.10 0.47 0.47 0.47 -0.10 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 -0.10
21 -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
22 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
23 -0.37 -0.37 0.41 -0.37 0.41 -0.37 -0.37 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 0.41 -0.37 -0.37 -0.37 -0.37
24 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
25 0.41 -0.68 -0.68 0.41 -0.68 -0.68 0.41 -0.68 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 -0.68 0.41 0.41 -0.68 0.41
26 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
27 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80
28 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
29 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 0.55 0.55 0.35 0.35 0.35 0.35 0.35
30 -0.33 -0.33 -0.33 -0.26 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.33 -0.26
31 -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
32 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
33 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
34 -0.94 -0.54 -0.94 -0.94 -0.94 -0.54 -0.54 -0.94 -0.94 -0.94 -0.94 -0.94 -0.54 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
35 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
36 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 -0.40 0.66 0.66 0.66 1.00 0.66 1.00 0.66 0.66
37 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
38 0.34 0.17 0.17 0.17 0.17 0.17 0.34 0.17 0.17 0.59 0.17 0.34 0.17 0.17 0.17 0.17 0.59 0.17 0.17 0.59
39 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
40 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.35 0.35 0.55 0.35 0.55 0.55 0.55 0.55
41 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
42 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84
43 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
44 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09
45 1.50 1.50 1.50 1.50 1.50 1.07 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
46 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
47 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
48 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17
49 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
50 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.09 1.09 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
51 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 0.35 0.55 0.55 0.55 0.55 0.55 0.55
52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
53 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.07 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.83
54 0.79 -0.17 0.79 0.79 0.79 -0.17 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
55 -0.09 -0.09 -0.09 -0.09 -0.09 1.00 1.00 -0.09 -0.09 -0.09 -0.09 1.00 -0.09 -0.09 -0.09 -0.09 1.00 -0.09 -0.09 1.00
56 0.17 0.17 0.34 0.17 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
57 0.77 1.06 0.77 0.77 0.77 0.77 0.77 0.77 0.77 1.06 0.77 0.77 1.06 0.77 0.77 0.77 1.06 0.77 0.77 0.77
58 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
59 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 0.25 0.44 0.44 0.25 0.44 0.44 0.44
60 -0.10 -0.10 -0.10 0.47 -0.10 0.47 0.47 -0.10 0.47 -0.10 -0.10 0.47 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
61 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
62 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
63 0.55 0.55 0.55 0.55 0.55 0.35 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
64 0.08 0.44 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
65 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
66 0.79 0.79 0.79 0.79 -0.17 0.79 0.79 -0.17 0.79 -0.17 0.79 0.79 0.79 0.79 0.79 -0.17 -0.17 -0.17 -0.17 0.79
67 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
68 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
69 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.55 0.55 0.08 0.55 0.08 0.08 0.55
71 -0.07 -0.07 -0.07 -0.07 -0.11 -0.07 -0.07 -0.11 -0.07 -0.11 -0.07 -0.11 -0.07 -0.11 -0.11 -0.11 -0.07 -0.07 -0.07 -0.07
72 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
73 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 0.25 0.25 -0.03 -0.03 -0.03 -0.03
74 0.28 0.28 0.28 -0.59 -0.59 0.28 0.28 -0.59 0.28 0.28 -0.59 -0.59 -0.59 -0.59 -0.59 0.28 -0.59 0.28 -0.59 -0.59
75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
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 -0.76
77 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.30 1.09 1.09 1.09
78 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19
79 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
80 0.00 -0.92 -0.92 -0.92 -0.92 -0.33 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92 -0.92
81 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
82 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
83 0.71 0.71 0.71 0.71 1.18 1.18 1.18 1.18 0.71 1.18 0.71 1.18 0.71 1.18 1.18 1.18 1.18 0.71 0.71 0.71
84 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.34 0.51 0.51 -0.83 0.34 0.51 0.51 0.51 0.34 0.51 0.51 0.34
85 0.28 -0.46 0.28 0.28 0.28 0.28 -0.46 0.28 0.28 0.28 -0.46 -0.46 0.28 0.28 0.28 0.28 0.28 0.28 0.28 -0.46
86 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
87 0.41 0.51 0.41 0.41 0.41 0.51 0.41 0.51 0.51 0.41 0.41 0.41 0.41 0.51 0.41 0.41 0.51 0.41 0.41 0.41
88 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
89 -0.74 -0.74 -0.09 -0.09 -0.09 -0.09 -0.40 -0.09 0.66 -0.09 -0.74 -0.09 0.66 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09 -0.09
90 -0.74 -0.74 -0.80 -0.80 -0.80 -0.74 -0.74 -0.80 -0.74 -0.80 -0.80 -0.74 -0.74 -0.80 -0.80 -0.80 -0.74 -0.80 -0.80 -0.74
91 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
92 -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
93 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
94 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28
95 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
96 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
97 -0.26 -0.26 0.51 0.51 -0.26 0.09 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 -0.26
98 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
99 -0.52 -0.52 -0.52 -0.52 0.59 -0.52 -0.52 0.59 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 0.59 0.59 -0.52 -0.52 -0.52 -0.52
100 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
101 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37
102 -0.03 -0.03 -0.03 -0.30 -0.03 -0.30 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.30 -0.03 -0.03 -0.03 -0.30 -0.03 -0.03
103 0.71 1.18 0.71 1.18 0.71 1.18 0.71 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.18
104 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
105 0.71 1.18 0.71 0.71 0.71 1.18 1.18 0.71 0.71 0.71 1.18 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 1.18
106 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
107 -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
#Reported_Model_Average 0.391 0.369 0.395 0.390 0.390 0.439 0.406 0.384 0.434 0.422 0.404 0.407 0.429 0.395 0.462 0.419 0.427 0.389 0.397 0.428
#Overall_Average_Reported 0.409
Output from MolProbity
VdW violations from MAGE
JPEG image for MAGE VdW violation
Table of MAGE VdW violations for ordered residues across all models
#mage_clash
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
2.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
4.000 0 2 1 0 0 1 1 0 0 0 0 2 0 2 0 0 0 0 0 2
5.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
8.000 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
13.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
14.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
15.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
16.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1
26.000 2 0 1 1 0 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1
27.000 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1
28.000 1 0 1 0 0 1 0 1 0 0 1 1 0 0 1 1 1 1 0 1
29.000 1 0 0 0 0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0
30.000 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1
31.000 1 1 0 0 0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0
32.000 0 1 1 0 0 0 1 0 0 0 0 1 0 1 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2
35.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
36.000 0 1 0 0 0 0 1 0 0 0 0 0 0 1 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 1 0 1 0 0 1 0 1 0 0 1 1 0 0 1 1 1 1 0 1
42.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
43.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
44.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
45.000 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1
46.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
47.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
48.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
49.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
50.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
51.000 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
52.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
53.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
54.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
55.000 0 0 0 0 0 0 0 0 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 0 0 0 0 0
60.000 1 0 0 0 0 1 1 1 0 0 0 0 1 0 0 1 0 0 0 0
61.000 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 2 0 0 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 1 0 1 1 0 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1
66.000 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1
67.000 0 1 0 0 0 0 0 0 0 0 0 0 0 1 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 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 2
75.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
76.000 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
79.000 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1
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 0 0 0 0 0 0 0 0 0 0 0 0
82.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
83.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
84.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
85.000 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
86.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
87.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
88.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
89.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
90.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
91.000 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
92.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
93.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
94.000 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
95.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
96.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
97.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
98.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
99.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
100.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
101.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
102.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
103.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
104.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
105.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
106.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
107.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.170 0.132 0.132 0.075 0.094 0.113 0.170 0.094 0.113 0.094 0.094 0.170 0.094 0.151 0.113 0.132 0.132 0.094 0.075 0.170
#Overall_Average_Reported 0.121
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.514: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.453: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.451: 0
: 1688:A 9 GLU O :A 26 VAL HA : -0.417: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.448: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.443: 0
: 1688:A 60 LYS HA :A 30 ASN O : -0.408: 0
: 1688:A 29 LYS 2HD :A 31 LEU 1HD2 : -0.441: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.436: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.413: 0
#sum2 ::5.92 clashscore : 5.92 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189412 potential dots:11840.0 A^2:10 bumps:10 bumps B<40:528.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.687: 0
: 1688:A 108 GLU O :A 108 GLU CG : -0.519: 0
: 1688:A 85 GLU CD :A 85 GLU H : -0.597: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.493: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.461: 0
: 1688:A 4 PRO HA :A 32 GLY 2HA : -0.456: 0
: 1688:A 4 PRO 2HG :A 36 VAL CG2 : -0.429: 0
: 1688:A 67 PHE 2HB :A 51 LYS 2HD : -0.432: 0
: 1688:A 31 LEU 1HB :A 5 ASP 2HB : -0.415: 0
#sum2 ::5.33 clashscore : 5.33 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189383 potential dots:11840.0 A^2:9 bumps:9 bumps B<40:540 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.687: 0
: 1688:A 108 GLU O :A 108 GLU CG : -0.471: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.520: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.452: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.442: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.432: 0
: 1688:A 61 GLU OE1 :A 61 GLU HA : -0.420: 0
: 1688:A 4 PRO HA :A 32 GLY 2HA : -0.403: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.401: 0
#sum2 ::5.33 clashscore : 5.33 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189321 potential dots:11830.0 A^2:9 bumps:9 bumps B<40:539.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.512: 0
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.497: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.453: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.450: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.410: 0
#sum2 ::2.96 clashscore : 2.96 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189281 potential dots:11830.0 A^2:5 bumps:5 bumps B<40:578.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.466: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.442: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.419: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.411: 0
: 1688:A 74 GLU OE1 :A 74 GLU N : -0.411: 0
#sum2 ::2.96 clashscore : 2.96 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189348 potential dots:11830.0 A^2:5 bumps:5 bumps B<40:547.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.528: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.441: 0
: 1688:A 60 LYS HA :A 30 ASN O : -0.417: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.426: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.415: 0
: 1688:A 4 PRO 2HD :A 3 PHE HA : -0.412: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.405: 0
#sum2 ::4.15 clashscore : 4.15 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189338 potential dots:11830.0 A^2:7 bumps:7 bumps B<40:548.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 4 PRO HA :A 32 GLY 2HA : -0.478: 0
: 1688:A 8 VAL CG1 :A 83 VAL HB : -0.461: 0
: 1688:A 27 HIS O :A 8 VAL HA : -0.417: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.405: 0
: 1688:A 29 LYS 2HD :A 31 LEU 1HD2 : -0.434: 0
: 1688:A 36 VAL 1HG1 :A 89 VAL 1HG2 : -0.425: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.421: 0
: 1688:A 60 LYS HA :A 30 ASN O : -0.406: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.404: 0
#sum2 ::5.33 clashscore : 5.33 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189424 potential dots:11840.0 A^2:9 bumps:9 bumps B<40:587.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.514: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.470: 0
: 1688:A 60 LYS HA :A 30 ASN O : -0.419: 0
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.469: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.451: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.432: 0
#sum2 ::3.55 clashscore : 3.55 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189431 potential dots:11840.0 A^2:6 bumps:6 bumps B<40:568.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.548: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.484: 0
: 1688:A 29 LYS 2HD :A 31 LEU 1HD2 : -0.460: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.436: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.415: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.409: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.408: 0
#sum2 ::4.15 clashscore : 4.15 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189228 potential dots:11830.0 A^2:7 bumps:7 bumps B<40:563.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.461: 0
: 1688:A 29 LYS 2HD :A 31 LEU 1HD2 : -0.458: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.447: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.422: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.420: 0
#sum2 ::2.96 clashscore : 2.96 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189236 potential dots:11830.0 A^2:5 bumps:5 bumps B<40:562.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.493: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.448: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.427: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.424: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.423: 0
#sum2 ::2.96 clashscore : 2.96 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189257 potential dots:11830.0 A^2:5 bumps:5 bumps B<40:539.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 91 GLU 1HB :A 94 GLU 2HG : -0.529: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.448: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.446: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.444: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.441: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.436: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.432: 0
: 1688:A 34 ILE 3HG2 :A 4 PRO 2HB : -0.409: 0
: 1688:A 4 PRO HA :A 32 GLY 2HA : -0.402: 0
#sum2 ::5.33 clashscore : 5.33 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189412 potential dots:11840.0 A^2:9 bumps:9 bumps B<40:582.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.509: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.463: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.456: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.455: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.408: 0
: 1688:A 60 LYS HA :A 30 ASN O : -0.401: 0
#sum2 ::3.55 clashscore : 3.55 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189370 potential dots:11840.0 A^2:6 bumps:6 bumps B<40:587 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.482: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.459: 0
: 1688:A 74 GLU OE1 :A 74 GLU N : -0.445: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.436: 0
: 1688:A 29 LYS 2HD :A 31 LEU 1HD2 : -0.424: 0
: 1688:A 4 PRO HA :A 32 GLY 2HA : -0.417: 0
: 1688:A 4 PRO 2HG :A 36 VAL CG2 : -0.417: 0
: 1688:A 51 LYS 2HD :A 67 PHE 2HB : -0.403: 0
#sum2 ::4.74 clashscore : 4.74 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189255 potential dots:11830.0 A^2:8 bumps:8 bumps B<40:546.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.542: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.462: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.452: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.451: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.445: 0
: 1688:A 61 GLU OE1 :A 61 GLU HA : -0.436: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.412: 0
#sum2 ::4.15 clashscore : 4.15 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189376 potential dots:11840.0 A^2:7 bumps:7 bumps B<40:547.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.645: 0
: 1688:A 96 ASN 2HB :A 7 THR HB : -0.557: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.458: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.453: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.440: 0
: 1688:A 60 LYS HA :A 30 ASN O : -0.416: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.429: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.400: 0
#sum2 ::4.74 clashscore : 4.74 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189313 potential dots:11830.0 A^2:8 bumps:8 bumps B<40:557.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.438: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.437: 0
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.437: 0
: 1688:A 61 GLU HA :A 61 GLU OE1 : -0.436: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.435: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.424: 0
: 1688:A 108 GLU 2HG :A 108 GLU O : -0.419: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.406: 0
#sum2 ::4.74 clashscore : 4.74 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189225 potential dots:11830.0 A^2:8 bumps:8 bumps B<40:561.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.473: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.466: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.429: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.427: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.412: 0
#sum2 ::2.96 clashscore : 2.96 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189236 potential dots:11830.0 A^2:5 bumps:5 bumps B<40:559.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.481: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.475: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.459: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.417: 0
#sum2 ::2.37 clashscore : 2.37 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189537 potential dots:11850.0 A^2:4 bumps:4 bumps B<40:555.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1688:A 27 HIS 1HB :A 9 GLU 1HB : -0.520: 0
: 1688:A 4 PRO HA :A 32 GLY 2HA : -0.515: 0
: 1688:A 34 ILE O :A 30 ASN ND2 : -0.424: 0
: 1688:A 34 ILE 3HG2 :A 4 PRO 2HB : -0.411: 0
: 1688:A 66 THR 2HG2 :A 25 GLU 1HG : -0.468: 0
: 1688:A 28 VAL 1HG1 :A 41 VAL 1HG2 : -0.438: 0
: 1688:A 74 GLU OE1 :A 74 GLU N : -0.416: 0
: 1688:A 79 ILE 1HG1 :A 45 ILE 1HG1 : -0.414: 0
: 1688:A 65 LEU 1HB :A 26 VAL HB : -0.413: 0
#sum2 ::5.33 clashscore : 5.33 clashscore B<40
#summary::1688 atoms:1688 atoms B<40:189265 potential dots:11830.0 A^2:9 bumps:9 bumps B<40:576.9 score
Output from PDB validation software
Summary from PDB validation
May. 10, 14:41:04 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
none
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.011 Angstroms
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.6 degrees.
All covalent bond angles lie within a 6.0*RMSD range about the
standard dictionary values.
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A ASN 19 1HD2
1 A ASN 19 2HD2
1 A ASN 30 1HD2
1 A ASN 30 2HD2
1 A ASN 46 1HD2
1 A ASN 46 2HD2
1 A ASN 52 1HD2
1 A ASN 52 2HD2
1 A GLN 73 1HE2
1 A GLN 73 2HE2
1 A ASN 80 1HD2
1 A ASN 80 2HD2
1 A ASN 87 1HD2
1 A ASN 87 2HD2
1 A ASN 93 1HD2
1 A ASN 93 2HD2
1 A ASN 95 1HD2
1 A ASN 95 2HD2
1 A ASN 96 1HD2
1 A ASN 96 2HD2
1 A ASN 97 1HD2
1 A ASN 97 2HD2
2 A ASN 19 1HD2
2 A ASN 19 2HD2
2 A ASN 30 1HD2
2 A ASN 30 2HD2
2 A ASN 46 1HD2
2 A ASN 46 2HD2
2 A ASN 52 1HD2
2 A ASN 52 2HD2
2 A GLN 73 1HE2
2 A GLN 73 2HE2
2 A ASN 80 1HD2
2 A ASN 80 2HD2
2 A ASN 87 1HD2
2 A ASN 87 2HD2
2 A ASN 93 1HD2
2 A ASN 93 2HD2
2 A ASN 95 1HD2
2 A ASN 95 2HD2
2 A ASN 96 1HD2
2 A ASN 96 2HD2
2 A ASN 97 1HD2
2 A ASN 97 2HD2
3 A ASN 19 1HD2
3 A ASN 19 2HD2
3 A ASN 30 1HD2
3 A ASN 30 2HD2
3 A ASN 46 1HD2
3 A ASN 46 2HD2
3 A ASN 52 1HD2
3 A ASN 52 2HD2
3 A GLN 73 1HE2
3 A GLN 73 2HE2
3 A ASN 80 1HD2
3 A ASN 80 2HD2
3 A ASN 87 1HD2
3 A ASN 87 2HD2
3 A ASN 93 1HD2
3 A ASN 93 2HD2
3 A ASN 95 1HD2
3 A ASN 95 2HD2
3 A ASN 96 1HD2
3 A ASN 96 2HD2
3 A ASN 97 1HD2
3 A ASN 97 2HD2
4 A ASN 19 1HD2
4 A ASN 19 2HD2
4 A ASN 30 1HD2
4 A ASN 30 2HD2
4 A ASN 46 1HD2
4 A ASN 46 2HD2
4 A ASN 52 1HD2
4 A ASN 52 2HD2
4 A GLN 73 1HE2
4 A GLN 73 2HE2
4 A ASN 80 1HD2
4 A ASN 80 2HD2
4 A ASN 87 1HD2
4 A ASN 87 2HD2
4 A ASN 93 1HD2
4 A ASN 93 2HD2
4 A ASN 95 1HD2
4 A ASN 95 2HD2
4 A ASN 96 1HD2
4 A ASN 96 2HD2
4 A ASN 97 1HD2
4 A ASN 97 2HD2
5 A ASN 19 1HD2
5 A ASN 19 2HD2
5 A ASN 30 1HD2
5 A ASN 30 2HD2
5 A ASN 46 1HD2
5 A ASN 46 2HD2
5 A ASN 52 1HD2
5 A ASN 52 2HD2
5 A GLN 73 1HE2
5 A GLN 73 2HE2
5 A ASN 80 1HD2
5 A ASN 80 2HD2
5 A ASN 87 1HD2
5 A ASN 87 2HD2
5 A ASN 93 1HD2
5 A ASN 93 2HD2
5 A ASN 95 1HD2
5 A ASN 95 2HD2
5 A ASN 96 1HD2
5 A ASN 96 2HD2
5 A ASN 97 1HD2
5 A ASN 97 2HD2
6 A ASN 19 1HD2
6 A ASN 19 2HD2
6 A ASN 30 1HD2
6 A ASN 30 2HD2
6 A ASN 46 1HD2
6 A ASN 46 2HD2
6 A ASN 52 1HD2
6 A ASN 52 2HD2
6 A GLN 73 1HE2
6 A GLN 73 2HE2
6 A ASN 80 1HD2
6 A ASN 80 2HD2
6 A ASN 87 1HD2
6 A ASN 87 2HD2
6 A ASN 93 1HD2
6 A ASN 93 2HD2
6 A ASN 95 1HD2
6 A ASN 95 2HD2
6 A ASN 96 1HD2
6 A ASN 96 2HD2
6 A ASN 97 1HD2
6 A ASN 97 2HD2
7 A ASN 19 1HD2
7 A ASN 19 2HD2
7 A ASN 30 1HD2
7 A ASN 30 2HD2
7 A ASN 46 1HD2
7 A ASN 46 2HD2
7 A ASN 52 1HD2
7 A ASN 52 2HD2
7 A GLN 73 1HE2
7 A GLN 73 2HE2
7 A ASN 80 1HD2
7 A ASN 80 2HD2
7 A ASN 87 1HD2
7 A ASN 87 2HD2
7 A ASN 93 1HD2
7 A ASN 93 2HD2
7 A ASN 95 1HD2
7 A ASN 95 2HD2
7 A ASN 96 1HD2
7 A ASN 96 2HD2
7 A ASN 97 1HD2
7 A ASN 97 2HD2
8 A ASN 19 1HD2
8 A ASN 19 2HD2
8 A ASN 30 1HD2
8 A ASN 30 2HD2
8 A ASN 46 1HD2
8 A ASN 46 2HD2
8 A ASN 52 1HD2
8 A ASN 52 2HD2
8 A GLN 73 1HE2
8 A GLN 73 2HE2
8 A ASN 80 1HD2
8 A ASN 80 2HD2
8 A ASN 87 1HD2
8 A ASN 87 2HD2
8 A ASN 93 1HD2
8 A ASN 93 2HD2
8 A ASN 95 1HD2
8 A ASN 95 2HD2
8 A ASN 96 1HD2
8 A ASN 96 2HD2
8 A ASN 97 1HD2
8 A ASN 97 2HD2
9 A ASN 19 1HD2
9 A ASN 19 2HD2
9 A ASN 30 1HD2
9 A ASN 30 2HD2
9 A ASN 46 1HD2
9 A ASN 46 2HD2
9 A ASN 52 1HD2
9 A ASN 52 2HD2
9 A GLN 73 1HE2
9 A GLN 73 2HE2
9 A ASN 80 1HD2
9 A ASN 80 2HD2
9 A ASN 87 1HD2
9 A ASN 87 2HD2
9 A ASN 93 1HD2
9 A ASN 93 2HD2
9 A ASN 95 1HD2
9 A ASN 95 2HD2
9 A ASN 96 1HD2
9 A ASN 96 2HD2
9 A ASN 97 1HD2
9 A ASN 97 2HD2
10 A ASN 19 1HD2
10 A ASN 19 2HD2
10 A ASN 30 1HD2
10 A ASN 30 2HD2
10 A ASN 46 1HD2
10 A ASN 46 2HD2
10 A ASN 52 1HD2
10 A ASN 52 2HD2
10 A GLN 73 1HE2
10 A GLN 73 2HE2
10 A ASN 80 1HD2
10 A ASN 80 2HD2
10 A ASN 87 1HD2
10 A ASN 87 2HD2
10 A ASN 93 1HD2
10 A ASN 93 2HD2
10 A ASN 95 1HD2
10 A ASN 95 2HD2
10 A ASN 96 1HD2
10 A ASN 96 2HD2
10 A ASN 97 1HD2
10 A ASN 97 2HD2
11 A ASN 19 1HD2
11 A ASN 19 2HD2
11 A ASN 30 1HD2
11 A ASN 30 2HD2
11 A ASN 46 1HD2
11 A ASN 46 2HD2
11 A ASN 52 1HD2
11 A ASN 52 2HD2
11 A GLN 73 1HE2
11 A GLN 73 2HE2
11 A ASN 80 1HD2
11 A ASN 80 2HD2
11 A ASN 87 1HD2
11 A ASN 87 2HD2
11 A ASN 93 1HD2
11 A ASN 93 2HD2
11 A ASN 95 1HD2
11 A ASN 95 2HD2
11 A ASN 96 1HD2
11 A ASN 96 2HD2
11 A ASN 97 1HD2
11 A ASN 97 2HD2
12 A ASN 19 1HD2
12 A ASN 19 2HD2
12 A ASN 30 1HD2
12 A ASN 30 2HD2
12 A ASN 46 1HD2
12 A ASN 46 2HD2
12 A ASN 52 1HD2
12 A ASN 52 2HD2
12 A GLN 73 1HE2
12 A GLN 73 2HE2
12 A ASN 80 1HD2
12 A ASN 80 2HD2
12 A ASN 87 1HD2
12 A ASN 87 2HD2
12 A ASN 93 1HD2
12 A ASN 93 2HD2
12 A ASN 95 1HD2
12 A ASN 95 2HD2
12 A ASN 96 1HD2
12 A ASN 96 2HD2
12 A ASN 97 1HD2
12 A ASN 97 2HD2
13 A ASN 19 1HD2
13 A ASN 19 2HD2
13 A ASN 30 1HD2
13 A ASN 30 2HD2
13 A ASN 46 1HD2
13 A ASN 46 2HD2
13 A ASN 52 1HD2
13 A ASN 52 2HD2
13 A GLN 73 1HE2
13 A GLN 73 2HE2
13 A ASN 80 1HD2
13 A ASN 80 2HD2
13 A ASN 87 1HD2
13 A ASN 87 2HD2
13 A ASN 93 1HD2
13 A ASN 93 2HD2
13 A ASN 95 1HD2
13 A ASN 95 2HD2
13 A ASN 96 1HD2
13 A ASN 96 2HD2
13 A ASN 97 1HD2
13 A ASN 97 2HD2
14 A ASN 19 1HD2
14 A ASN 19 2HD2
14 A ASN 30 1HD2
14 A ASN 30 2HD2
14 A ASN 46 1HD2
14 A ASN 46 2HD2
14 A ASN 52 1HD2
14 A ASN 52 2HD2
14 A GLN 73 1HE2
14 A GLN 73 2HE2
14 A ASN 80 1HD2
14 A ASN 80 2HD2
14 A ASN 87 1HD2
14 A ASN 87 2HD2
14 A ASN 93 1HD2
14 A ASN 93 2HD2
14 A ASN 95 1HD2
14 A ASN 95 2HD2
14 A ASN 96 1HD2
14 A ASN 96 2HD2
14 A ASN 97 1HD2
14 A ASN 97 2HD2
15 A ASN 19 1HD2
15 A ASN 19 2HD2
15 A ASN 30 1HD2
15 A ASN 30 2HD2
15 A ASN 46 1HD2
15 A ASN 46 2HD2
15 A ASN 52 1HD2
15 A ASN 52 2HD2
15 A GLN 73 1HE2
15 A GLN 73 2HE2
15 A ASN 80 1HD2
15 A ASN 80 2HD2
15 A ASN 87 1HD2
15 A ASN 87 2HD2
15 A ASN 93 1HD2
15 A ASN 93 2HD2
15 A ASN 95 1HD2
15 A ASN 95 2HD2
15 A ASN 96 1HD2
15 A ASN 96 2HD2
15 A ASN 97 1HD2
15 A ASN 97 2HD2
16 A ASN 19 1HD2
16 A ASN 19 2HD2
16 A ASN 30 1HD2
16 A ASN 30 2HD2
16 A ASN 46 1HD2
16 A ASN 46 2HD2
16 A ASN 52 1HD2
16 A ASN 52 2HD2
16 A GLN 73 1HE2
16 A GLN 73 2HE2
16 A ASN 80 1HD2
16 A ASN 80 2HD2
16 A ASN 87 1HD2
16 A ASN 87 2HD2
16 A ASN 93 1HD2
16 A ASN 93 2HD2
16 A ASN 95 1HD2
16 A ASN 95 2HD2
16 A ASN 96 1HD2
16 A ASN 96 2HD2
16 A ASN 97 1HD2
16 A ASN 97 2HD2
17 A ASN 19 1HD2
17 A ASN 19 2HD2
17 A ASN 30 1HD2
17 A ASN 30 2HD2
17 A ASN 46 1HD2
17 A ASN 46 2HD2
17 A ASN 52 1HD2
17 A ASN 52 2HD2
17 A GLN 73 1HE2
17 A GLN 73 2HE2
17 A ASN 80 1HD2
17 A ASN 80 2HD2
17 A ASN 87 1HD2
17 A ASN 87 2HD2
17 A ASN 93 1HD2
17 A ASN 93 2HD2
17 A ASN 95 1HD2
17 A ASN 95 2HD2
17 A ASN 96 1HD2
17 A ASN 96 2HD2
17 A ASN 97 1HD2
17 A ASN 97 2HD2
18 A ASN 19 1HD2
18 A ASN 19 2HD2
18 A ASN 30 1HD2
18 A ASN 30 2HD2
18 A ASN 46 1HD2
18 A ASN 46 2HD2
18 A ASN 52 1HD2
18 A ASN 52 2HD2
18 A GLN 73 1HE2
18 A GLN 73 2HE2
18 A ASN 80 1HD2
18 A ASN 80 2HD2
18 A ASN 87 1HD2
18 A ASN 87 2HD2
18 A ASN 93 1HD2
18 A ASN 93 2HD2
18 A ASN 95 1HD2
18 A ASN 95 2HD2
18 A ASN 96 1HD2
18 A ASN 96 2HD2
18 A ASN 97 1HD2
18 A ASN 97 2HD2
19 A ASN 19 1HD2
19 A ASN 19 2HD2
19 A ASN 30 1HD2
19 A ASN 30 2HD2
19 A ASN 46 1HD2
19 A ASN 46 2HD2
19 A ASN 52 1HD2
19 A ASN 52 2HD2
19 A GLN 73 1HE2
19 A GLN 73 2HE2
19 A ASN 80 1HD2
19 A ASN 80 2HD2
19 A ASN 87 1HD2
19 A ASN 87 2HD2
19 A ASN 93 1HD2
19 A ASN 93 2HD2
19 A ASN 95 1HD2
19 A ASN 95 2HD2
19 A ASN 96 1HD2
19 A ASN 96 2HD2
19 A ASN 97 1HD2
19 A ASN 97 2HD2
20 A ASN 19 1HD2
20 A ASN 19 2HD2
20 A ASN 30 1HD2
20 A ASN 30 2HD2
20 A ASN 46 1HD2
20 A ASN 46 2HD2
20 A ASN 52 1HD2
20 A ASN 52 2HD2
20 A GLN 73 1HE2
20 A GLN 73 2HE2
20 A ASN 80 1HD2
20 A ASN 80 2HD2
20 A ASN 87 1HD2
20 A ASN 87 2HD2
20 A ASN 93 1HD2
20 A ASN 93 2HD2
20 A ASN 95 1HD2
20 A ASN 95 2HD2
20 A ASN 96 1HD2
20 A ASN 96 2HD2
20 A ASN 97 1HD2
20 A ASN 97 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 2) HE2
ASP( 1 A 5) HD2
GLU( 1 A 9) HE2
ASP( 1 A 14) HD2
GLU( 1 A 23) HE2
GLU( 1 A 25) HE2
HIS( 1 A 27) HD1
GLU( 1 A 61) HE2
GLU( 1 A 62) HE2
GLU( 1 A 74) HE2
ASP( 1 A 84) HD2
GLU( 1 A 85) HE2
GLU( 1 A 86) HE2
GLU( 1 A 91) HE2
GLU( 1 A 94) HE2
ASP( 1 A 102) HD2
GLU( 1 A 108) HE2
GLU( 2 A 2) HE2
ASP( 2 A 5) HD2
GLU( 2 A 9) HE2
ASP( 2 A 14) HD2
GLU( 2 A 23) HE2
GLU( 2 A 25) HE2
HIS( 2 A 27) HD1
GLU( 2 A 61) HE2
GLU( 2 A 62) HE2
GLU( 2 A 74) HE2
ASP( 2 A 84) HD2
GLU( 2 A 85) HE2
GLU( 2 A 86) HE2
GLU( 2 A 91) HE2
GLU( 2 A 94) HE2
ASP( 2 A 102) HD2
GLU( 2 A 108) HE2
GLU( 3 A 2) HE2
ASP( 3 A 5) HD2
GLU( 3 A 9) HE2
ASP( 3 A 14) HD2
GLU( 3 A 23) HE2
GLU( 3 A 25) HE2
HIS( 3 A 27) HD1
GLU( 3 A 61) HE2
GLU( 3 A 62) HE2
GLU( 3 A 74) HE2
ASP( 3 A 84) HD2
GLU( 3 A 85) HE2
GLU( 3 A 86) HE2
GLU( 3 A 91) HE2
GLU( 3 A 94) HE2
ASP( 3 A 102) HD2
GLU( 3 A 108) HE2
GLU( 4 A 2) HE2
ASP( 4 A 5) HD2
GLU( 4 A 9) HE2
ASP( 4 A 14) HD2
GLU( 4 A 23) HE2
GLU( 4 A 25) HE2
HIS( 4 A 27) HD1
GLU( 4 A 61) HE2
GLU( 4 A 62) HE2
GLU( 4 A 74) HE2
ASP( 4 A 84) HD2
GLU( 4 A 85) HE2
GLU( 4 A 86) HE2
GLU( 4 A 91) HE2
GLU( 4 A 94) HE2
ASP( 4 A 102) HD2
GLU( 4 A 108) HE2
GLU( 5 A 2) HE2
ASP( 5 A 5) HD2
GLU( 5 A 9) HE2
ASP( 5 A 14) HD2
GLU( 5 A 23) HE2
GLU( 5 A 25) HE2
HIS( 5 A 27) HD1
GLU( 5 A 61) HE2
GLU( 5 A 62) HE2
GLU( 5 A 74) HE2
ASP( 5 A 84) HD2
GLU( 5 A 85) HE2
GLU( 5 A 86) HE2
GLU( 5 A 91) HE2
GLU( 5 A 94) HE2
ASP( 5 A 102) HD2
GLU( 5 A 108) HE2
GLU( 6 A 2) HE2
ASP( 6 A 5) HD2
GLU( 6 A 9) HE2
ASP( 6 A 14) HD2
GLU( 6 A 23) HE2
GLU( 6 A 25) HE2
HIS( 6 A 27) HD1
GLU( 6 A 61) HE2
GLU( 6 A 62) HE2
GLU( 6 A 74) HE2
ASP( 6 A 84) HD2
GLU( 6 A 85) HE2
GLU( 6 A 86) HE2
GLU( 6 A 91) HE2
GLU( 6 A 94) HE2
ASP( 6 A 102) HD2
GLU( 6 A 108) HE2
GLU( 7 A 2) HE2
ASP( 7 A 5) HD2
GLU( 7 A 9) HE2
ASP( 7 A 14) HD2
GLU( 7 A 23) HE2
GLU( 7 A 25) HE2
HIS( 7 A 27) HD1
GLU( 7 A 61) HE2
GLU( 7 A 62) HE2
GLU( 7 A 74) HE2
ASP( 7 A 84) HD2
GLU( 7 A 85) HE2
GLU( 7 A 86) HE2
GLU( 7 A 91) HE2
GLU( 7 A 94) HE2
ASP( 7 A 102) HD2
GLU( 7 A 108) HE2
GLU( 8 A 2) HE2
ASP( 8 A 5) HD2
GLU( 8 A 9) HE2
ASP( 8 A 14) HD2
GLU( 8 A 23) HE2
GLU( 8 A 25) HE2
HIS( 8 A 27) HD1
GLU( 8 A 61) HE2
GLU( 8 A 62) HE2
GLU( 8 A 74) HE2
ASP( 8 A 84) HD2
GLU( 8 A 85) HE2
GLU( 8 A 86) HE2
GLU( 8 A 91) HE2
GLU( 8 A 94) HE2
ASP( 8 A 102) HD2
GLU( 8 A 108) HE2
GLU( 9 A 2) HE2
ASP( 9 A 5) HD2
GLU( 9 A 9) HE2
ASP( 9 A 14) HD2
GLU( 9 A 23) HE2
GLU( 9 A 25) HE2
HIS( 9 A 27) HD1
GLU( 9 A 61) HE2
GLU( 9 A 62) HE2
GLU( 9 A 74) HE2
ASP( 9 A 84) HD2
GLU( 9 A 85) HE2
GLU( 9 A 86) HE2
GLU( 9 A 91) HE2
GLU( 9 A 94) HE2
ASP( 9 A 102) HD2
GLU( 9 A 108) HE2
GLU( 10 A 2) HE2
ASP( 10 A 5) HD2
GLU( 10 A 9) HE2
ASP( 10 A 14) HD2
GLU( 10 A 23) HE2
GLU( 10 A 25) HE2
HIS( 10 A 27) HD1
GLU( 10 A 61) HE2
GLU( 10 A 62) HE2
GLU( 10 A 74) HE2
ASP( 10 A 84) HD2
GLU( 10 A 85) HE2
GLU( 10 A 86) HE2
GLU( 10 A 91) HE2
GLU( 10 A 94) HE2
ASP( 10 A 102) HD2
GLU( 10 A 108) HE2
GLU( 11 A 2) HE2
ASP( 11 A 5) HD2
GLU( 11 A 9) HE2
ASP( 11 A 14) HD2
GLU( 11 A 23) HE2
GLU( 11 A 25) HE2
HIS( 11 A 27) HD1
GLU( 11 A 61) HE2
GLU( 11 A 62) HE2
GLU( 11 A 74) HE2
ASP( 11 A 84) HD2
GLU( 11 A 85) HE2
GLU( 11 A 86) HE2
GLU( 11 A 91) HE2
GLU( 11 A 94) HE2
ASP( 11 A 102) HD2
GLU( 11 A 108) HE2
GLU( 12 A 2) HE2
ASP( 12 A 5) HD2
GLU( 12 A 9) HE2
ASP( 12 A 14) HD2
GLU( 12 A 23) HE2
GLU( 12 A 25) HE2
HIS( 12 A 27) HD1
GLU( 12 A 61) HE2
GLU( 12 A 62) HE2
GLU( 12 A 74) HE2
ASP( 12 A 84) HD2
GLU( 12 A 85) HE2
GLU( 12 A 86) HE2
GLU( 12 A 91) HE2
GLU( 12 A 94) HE2
ASP( 12 A 102) HD2
GLU( 12 A 108) HE2
GLU( 13 A 2) HE2
ASP( 13 A 5) HD2
GLU( 13 A 9) HE2
ASP( 13 A 14) HD2
GLU( 13 A 23) HE2
GLU( 13 A 25) HE2
HIS( 13 A 27) HD1
GLU( 13 A 61) HE2
GLU( 13 A 62) HE2
GLU( 13 A 74) HE2
ASP( 13 A 84) HD2
GLU( 13 A 85) HE2
GLU( 13 A 86) HE2
GLU( 13 A 91) HE2
GLU( 13 A 94) HE2
ASP( 13 A 102) HD2
GLU( 13 A 108) HE2
GLU( 14 A 2) HE2
ASP( 14 A 5) HD2
GLU( 14 A 9) HE2
ASP( 14 A 14) HD2
GLU( 14 A 23) HE2
GLU( 14 A 25) HE2
HIS( 14 A 27) HD1
GLU( 14 A 61) HE2
GLU( 14 A 62) HE2
GLU( 14 A 74) HE2
ASP( 14 A 84) HD2
GLU( 14 A 85) HE2
GLU( 14 A 86) HE2
GLU( 14 A 91) HE2
GLU( 14 A 94) HE2
ASP( 14 A 102) HD2
GLU( 14 A 108) HE2
GLU( 15 A 2) HE2
ASP( 15 A 5) HD2
GLU( 15 A 9) HE2
ASP( 15 A 14) HD2
GLU( 15 A 23) HE2
GLU( 15 A 25) HE2
HIS( 15 A 27) HD1
GLU( 15 A 61) HE2
GLU( 15 A 62) HE2
GLU( 15 A 74) HE2
ASP( 15 A 84) HD2
GLU( 15 A 85) HE2
GLU( 15 A 86) HE2
GLU( 15 A 91) HE2
GLU( 15 A 94) HE2
ASP( 15 A 102) HD2
GLU( 15 A 108) HE2
GLU( 16 A 2) HE2
ASP( 16 A 5) HD2
GLU( 16 A 9) HE2
ASP( 16 A 14) HD2
GLU( 16 A 23) HE2
GLU( 16 A 25) HE2
HIS( 16 A 27) HD1
GLU( 16 A 61) HE2
GLU( 16 A 62) HE2
GLU( 16 A 74) HE2
ASP( 16 A 84) HD2
GLU( 16 A 85) HE2
GLU( 16 A 86) HE2
GLU( 16 A 91) HE2
GLU( 16 A 94) HE2
ASP( 16 A 102) HD2
GLU( 16 A 108) HE2
GLU( 17 A 2) HE2
ASP( 17 A 5) HD2
GLU( 17 A 9) HE2
ASP( 17 A 14) HD2
GLU( 17 A 23) HE2
GLU( 17 A 25) HE2
HIS( 17 A 27) HD1
GLU( 17 A 61) HE2
GLU( 17 A 62) HE2
GLU( 17 A 74) HE2
ASP( 17 A 84) HD2
GLU( 17 A 85) HE2
GLU( 17 A 86) HE2
GLU( 17 A 91) HE2
GLU( 17 A 94) HE2
ASP( 17 A 102) HD2
GLU( 17 A 108) HE2
GLU( 18 A 2) HE2
ASP( 18 A 5) HD2
GLU( 18 A 9) HE2
ASP( 18 A 14) HD2
GLU( 18 A 23) HE2
GLU( 18 A 25) HE2
HIS( 18 A 27) HD1
GLU( 18 A 61) HE2
GLU( 18 A 62) HE2
GLU( 18 A 74) HE2
ASP( 18 A 84) HD2
GLU( 18 A 85) HE2
GLU( 18 A 86) HE2
GLU( 18 A 91) HE2
GLU( 18 A 94) HE2
ASP( 18 A 102) HD2
GLU( 18 A 108) HE2
GLU( 19 A 2) HE2
ASP( 19 A 5) HD2
GLU( 19 A 9) HE2
ASP( 19 A 14) HD2
GLU( 19 A 23) HE2
GLU( 19 A 25) HE2
HIS( 19 A 27) HD1
GLU( 19 A 61) HE2
GLU( 19 A 62) HE2
GLU( 19 A 74) HE2
ASP( 19 A 84) HD2
GLU( 19 A 85) HE2
GLU( 19 A 86) HE2
GLU( 19 A 91) HE2
GLU( 19 A 94) HE2
ASP( 19 A 102) HD2
GLU( 19 A 108) HE2
GLU( 20 A 2) HE2
ASP( 20 A 5) HD2
GLU( 20 A 9) HE2
ASP( 20 A 14) HD2
GLU( 20 A 23) HE2
GLU( 20 A 25) HE2
HIS( 20 A 27) HD1
GLU( 20 A 61) HE2
GLU( 20 A 62) HE2
GLU( 20 A 74) HE2
ASP( 20 A 84) HD2
GLU( 20 A 85) HE2
GLU( 20 A 86) HE2
GLU( 20 A 91) HE2
GLU( 20 A 94) HE2
ASP( 20 A 102) HD2
GLU( 20 A 108) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 108) O2
GLU( 2 A 108) O2
GLU( 3 A 108) O2
GLU( 4 A 108) O2
GLU( 5 A 108) O2
GLU( 6 A 108) O2
GLU( 7 A 108) O2
GLU( 8 A 108) O2
GLU( 9 A 108) O2
GLU( 10 A 108) O2
GLU( 11 A 108) O2
GLU( 12 A 108) O2
GLU( 13 A 108) O2
GLU( 14 A 108) O2
GLU( 15 A 108) O2
GLU( 16 A 108) O2
GLU( 17 A 108) O2
GLU( 18 A 108) O2
GLU( 19 A 108) O2
GLU( 20 A 108) O2
PFR193A_R3Cons_em_bcr3.pdb: Missing KEYWDS records
PFR193A_R3Cons_em_bcr3.pdb: Missing TITLE record