Detailed results of SR384_NMR_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 1023
# INTRA-RESIDUE RESTRAINTS (I=J) : 306
# SEQUENTIAL RESTRAINTS (I-J)=1 : 207
# BACKBONE-BACKBONE : 37
# BACKBONE-SIDE CHAIN : 15
# SIDE CHAIN-SIDE CHAIN : 155
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 318
# BACKBONE-BACKBONE : 70
# BACKBONE-SIDE CHAIN : 99
# SIDE CHAIN-SIDE CHAIN : 149
# LONG RANGE RESTRAINTS (I-J)>=5 : 192
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 1023
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 0.0 0.0 0.0 0.0 0.0
ILE 2 5 19.5 2.0 6.0 11.5 0.0
SER 3 0 5.5 2.0 3.5 0.0 0.0
ASN 4 0 6.0 1.0 5.0 0.0 0.0
ALA 5 0 4.0 1.5 2.5 0.0 0.0
LYS 6 15 19.5 3.0 8.5 8.0 0.0
ILE 7 12 21.0 7.5 11.5 2.0 0.0
ALA 8 1 13.0 6.0 7.0 0.0 0.0
ARG 9 16 23.0 4.0 14.0 5.0 0.0
ILE 10 12 34.0 6.0 9.0 19.0 0.0
ASN 11 6 17.0 4.5 12.5 0.0 0.0
GLU 12 6 20.0 7.5 12.5 0.0 0.0
LEU 13 10 46.0 9.0 17.5 19.5 0.0
ALA 14 1 14.0 4.0 7.0 3.0 0.0
ALA 15 1 9.0 2.5 6.5 0.0 0.0
LYS 16 17 27.0 3.5 12.5 11.0 0.0
ALA 17 1 15.5 3.0 5.5 7.0 0.0
LYS 18 14 11.0 4.5 6.5 0.0 0.0
ALA 19 1 11.5 5.5 6.0 0.0 0.0
GLY 20 0 10.0 5.0 5.0 0.0 0.0
VAL 21 2 15.5 5.5 4.0 6.0 0.0
ILE 22 13 33.5 7.5 6.0 20.0 0.0
THR 23 2 16.5 8.0 8.5 0.0 0.0
GLU 24 6 10.0 6.0 4.0 0.0 0.0
GLU 25 6 9.5 4.0 5.5 0.0 0.0
GLU 26 7 18.5 2.5 12.5 3.5 0.0
LYS 27 13 22.5 4.5 9.5 8.5 0.0
ALA 28 1 12.5 5.0 7.0 0.5 0.0
GLU 29 8 18.0 6.0 8.5 3.5 0.0
GLN 30 10 46.0 8.0 17.0 21.0 0.0
GLN 31 12 15.0 7.0 7.5 0.5 0.0
LYS 32 17 7.5 4.0 3.5 0.0 0.0
LEU 33 11 32.0 2.5 14.0 15.5 0.0
ARG 34 16 29.0 5.5 16.0 7.5 0.0
GLN 35 10 10.5 6.0 4.5 0.0 0.0
GLU 36 7 20.0 6.0 7.0 7.0 0.0
TYR 37 4 27.5 10.5 4.5 12.5 0.0
LEU 38 11 20.0 9.0 11.0 0.0 0.0
LYS 39 14 6.0 4.0 2.0 0.0 0.0
GLY 40 0 1.5 1.5 0.0 0.0 0.0
PHE 41 3 9.0 2.0 7.0 0.0 0.0
ARG 42 4 2.0 2.0 0.0 0.0 0.0
SER 43 0 0.0 0.0 0.0 0.0 0.0
SER 44 0 0.0 0.0 0.0 0.0 0.0
MET 45 0 0.0 0.0 0.0 0.0 0.0
LYS 46 5 1.5 1.5 0.0 0.0 0.0
LEU 47 4 4.0 4.0 0.0 0.0 0.0
GLU 48 2 2.5 2.5 0.0 0.0 0.0
# TOTAL 306 717.0 207.0 318.0 192.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 1023.0
List of conformationally-resticting NOE constraints
assign ((resid 7 and name HA )) ( (resid 10 and name HG11 )) 4.53 2.73 0.45
assign ((resid 24 and name HA )) ( (resid 27 and name HB2 )) 3.27 1.47 0.33
assign ((resid 33 and name HA )) ( (resid 33 and name HG )) 3.38 1.58 0.34
assign ((resid 6 and name HA )) ( (resid 6 and name HG2 )) 3.65 1.85 0.37
assign ((resid 7 and name HA )) ( (resid 7 and name HG2* )) 3.31 1.51 0.33
assign ((resid 10 and name HA )) ( (resid 10 and name HG2* )) 3.38 1.58 0.34
assign ((resid 12 and name HA )) ( (resid 12 and name HG2 )) 3.82 2.02 0.38
assign ((resid 16 and name HA )) ( (resid 16 and name HG1 )) 3.82 2.02 0.38
assign ((resid 18 and name HA )) ( (resid 18 and name HG2 )) 4.10 2.30 0.41
assign ((resid 21 and name HA )) ( (resid 21 and name HG1* )) 3.17 1.37 0.32
assign ((resid 21 and name HG2* )) ( (resid 22 and name HA )) 3.89 2.09 0.39
assign ((resid 23 and name HA )) ( (resid 23 and name HG2* )) 3.33 1.53 0.33
assign ((resid 25 and name HA )) ( (resid 25 and name HG2 )) 3.91 2.11 0.39
assign ((resid 30 and name HG2 )) ( (resid 31 and name HA )) 4.39 2.59 0.44
assign ((resid 27 and name HA )) ( (resid 27 and name HG2 )) 3.62 1.82 0.36
assign ((resid 29 and name HA )) ( (resid 29 and name HG2 )) 3.98 2.18 0.40
assign ((resid 30 and name HA )) ( (resid 30 and name HG2 )) 3.57 1.77 0.36
assign ((resid 32 and name HA )) ( (resid 32 and name HG2 )) 4.01 2.21 0.40
assign ((resid 34 and name HA )) ( (resid 34 and name HG1 )) 3.84 2.04 0.38
assign ((resid 36 and name HA )) ( (resid 36 and name HG2 )) 3.99 2.19 0.40
assign ((resid 39 and name HA )) ( (resid 39 and name HG2 )) 4.01 2.21 0.40
assign ((resid 6 and name HA )) ( (resid 6 and name HG1 )) 3.65 1.85 0.37
assign ((resid 12 and name HA )) ( (resid 12 and name HG1 )) 3.65 1.85 0.37
assign ((resid 16 and name HA )) ( (resid 16 and name HG2 )) 3.63 1.83 0.36
assign ((resid 18 and name HA )) ( (resid 18 and name HG1 )) 4.10 2.30 0.41
assign ((resid 27 and name HA )) ( (resid 30 and name HB1 )) 3.71 1.91 0.37
assign ((resid 25 and name HA )) ( (resid 25 and name HG1 )) 3.91 2.11 0.39
assign ((resid 27 and name HA )) ( (resid 27 and name HG1 )) 3.62 1.82 0.36
assign ((resid 30 and name HA )) ( (resid 30 and name HG1 )) 4.02 2.22 0.40
assign ((resid 32 and name HA )) ( (resid 32 and name HG1 )) 4.01 2.21 0.40
assign ((resid 39 and name HA )) ( (resid 39 and name HG1 )) 4.01 2.21 0.40
assign ((resid 13 and name HA )) ( (resid 16 and name HG1 )) 4.41 2.61 0.44
assign ((resid 22 and name HA )) ( (resid 22 and name HD1* )) 3.72 1.92 0.37
assign ((resid 33 and name HA )) ( (resid 33 and name HD1* )) 4.03 2.23 0.40
assign ((resid 38 and name HA )) ( (resid 38 and name HD1* )) 4.02 2.22 0.40
assign ((resid 9 and name HA )) ( (resid 9 and name HD2 )) 3.82 2.02 0.38
assign ((resid 34 and name HA )) ( (resid 34 and name HD2 )) 4.76 2.96 0.48
assign ((resid 37 and name HA )) ( (resid 37 and name HD* )) 3.95 2.15 0.40
assign ((resid 41 and name HA )) ( (resid 41 and name HD* )) 4.09 2.29 0.41
assign ((resid 6 and name HA )) ( (resid 6 and name HD1 )) 4.12 2.32 0.41
assign ((resid 16 and name HA )) ( (resid 19 and name HB* )) 3.25 1.45 0.33
assign ((resid 32 and name HA )) ( (resid 32 and name HD* )) 4.23 2.43 0.42
assign ((resid 34 and name HA )) ( (resid 34 and name HD1 )) 4.76 2.96 0.48
assign ((resid 42 and name HA )) ( (resid 42 and name HD* )) 4.44 2.64 0.44
assign ((resid 2 and name HA )) ( (resid 2 and name HG11 )) 3.57 1.77 0.36
assign ((resid 7 and name HA )) ( (resid 7 and name HG11 )) 4.00 2.20 0.40
assign ((resid 10 and name HA )) ( (resid 10 and name HG11 )) 3.69 1.89 0.37
assign ((resid 10 and name HA )) ( (resid 13 and name HB2 )) 4.13 2.33 0.41
assign ((resid 22 and name HA )) ( (resid 22 and name HG12 )) 3.60 1.80 0.36
assign ((resid 2 and name HA )) ( (resid 2 and name HG12 )) 3.72 1.92 0.37
assign ((resid 7 and name HA )) ( (resid 7 and name HG12 )) 3.70 1.90 0.37
assign ((resid 10 and name HA )) ( (resid 10 and name HG12 )) 3.37 1.57 0.34
assign ((resid 22 and name HA )) ( (resid 22 and name HG11 )) 3.60 1.80 0.36
assign ((resid 6 and name HA )) ( (resid 6 and name HE2 )) 5.50 3.70 0.55
assign ((resid 6 and name HA )) ( (resid 6 and name HE1 )) 5.50 3.70 0.55
assign ((resid 32 and name HA )) ( (resid 32 and name HE* )) 5.50 3.70 0.55
assign ((resid 39 and name HA )) ( (resid 39 and name HE2 )) 5.50 3.70 0.55
assign ((resid 39 and name HA )) ( (resid 39 and name HE1 )) 5.50 3.70 0.55
assign ((resid 15 and name HN )) ( (resid 15 and name HB* )) 3.06 1.26 0.31
assign ((resid 46 and name HB2 )) ( (resid 47 and name HN )) 5.50 3.70 0.55
assign ((resid 35 and name HA )) ( (resid 38 and name HB2 )) 3.87 2.07 0.39
assign ((resid 13 and name HA )) ( (resid 16 and name HB2 )) 3.56 1.76 0.36
assign ((resid 30 and name HB2 )) ( (resid 30 and name HG1 )) 2.66 0.86 0.27
assign ((resid 7 and name HB )) ( (resid 7 and name HD1* )) 3.33 1.53 0.33
assign ((resid 33 and name HB2 )) ( (resid 33 and name HD2* )) 3.63 1.83 0.36
assign ((resid 34 and name HB2 )) ( (resid 34 and name HD2 )) 4.08 2.28 0.41
assign ((resid 38 and name HB2 )) ( (resid 38 and name HD2* )) 3.50 1.70 0.35
assign ((resid 34 and name HB1 )) ( (resid 34 and name HD1 )) 4.21 2.41 0.42
assign ((resid 7 and name HG2* )) ( (resid 10 and name HB )) 4.45 2.65 0.44
assign ((resid 33 and name HN )) ( (resid 33 and name HG )) 3.96 2.16 0.40
assign ((resid 38 and name HN )) ( (resid 38 and name HG )) 3.94 2.14 0.39
assign ((resid 35 and name HA )) ( (resid 35 and name HG2 )) 4.07 2.27 0.41
assign ((resid 29 and name HA )) ( (resid 29 and name HG1 )) 3.98 2.18 0.40
assign ((resid 34 and name HA )) ( (resid 34 and name HG2 )) 4.12 2.32 0.41
assign ((resid 35 and name HA )) ( (resid 35 and name HG1 )) 4.07 2.27 0.41
assign ((resid 36 and name HA )) ( (resid 36 and name HG1 )) 3.99 2.19 0.40
assign ((resid 24 and name HG2 )) ( (resid 25 and name HN )) 5.50 3.70 0.55
assign ((resid 27 and name HN )) ( (resid 27 and name HG2 )) 4.23 2.43 0.42
assign ((resid 29 and name HN )) ( (resid 29 and name HG2 )) 4.74 2.94 0.47
assign ((resid 30 and name HN )) ( (resid 30 and name HG2 )) 4.74 2.94 0.47
assign ((resid 31 and name HN )) ( (resid 31 and name HG2 )) 4.73 2.93 0.47
assign ((resid 29 and name HN )) ( (resid 29 and name HG1 )) 4.74 2.94 0.47
assign ((resid 31 and name HN )) ( (resid 31 and name HG1 )) 4.73 2.93 0.47
assign ((resid 36 and name HN )) ( (resid 36 and name HG1 )) 4.28 2.48 0.43
assign ((resid 30 and name HB1 )) ( (resid 30 and name HG2 )) 2.77 0.97 0.28
assign ((resid 10 and name HG12 )) ( (resid 33 and name HB1 )) 3.86 2.06 0.39
assign ((resid 38 and name HB1 )) ( (resid 38 and name HD1* )) 3.33 1.53 0.33
assign ((resid 7 and name HG2* )) ( (resid 7 and name HG11 )) 3.40 1.60 0.34
assign ((resid 7 and name HG2* )) ( (resid 7 and name HG12 )) 3.41 1.61 0.34
assign ((resid 34 and name HN )) ( (resid 34 and name HB1 )) 3.84 2.04 0.38
assign ((resid 46 and name HB1 )) ( (resid 47 and name HN )) 5.50 3.70 0.55
assign ((resid 34 and name HB1 )) ( (resid 34 and name HD2 )) 4.21 2.41 0.42
assign ((resid 38 and name HB1 )) ( (resid 38 and name HD2* )) 3.47 1.67 0.35
assign ((resid 32 and name HB1 )) ( (resid 32 and name HD* )) 3.38 1.58 0.34
assign ((resid 32 and name HB2 )) ( (resid 32 and name HD* )) 3.38 1.58 0.34
assign ((resid 34 and name HB2 )) ( (resid 34 and name HD1 )) 4.08 2.28 0.41
assign ((resid 16 and name HG1 )) ( (resid 16 and name HE2 )) 4.19 2.39 0.42
assign ((resid 16 and name HG2 )) ( (resid 16 and name HE2 )) 4.22 2.42 0.42
assign ((resid 16 and name HG1 )) ( (resid 16 and name HE1 )) 4.19 2.39 0.42
assign ((resid 18 and name HG2 )) ( (resid 18 and name HE* )) 3.81 2.01 0.38
assign ((resid 32 and name HG2 )) ( (resid 32 and name HE* )) 3.83 2.03 0.38
assign ((resid 16 and name HG2 )) ( (resid 16 and name HE1 )) 4.22 2.42 0.42
assign ((resid 18 and name HG1 )) ( (resid 18 and name HE* )) 3.81 2.01 0.38
assign ((resid 32 and name HG1 )) ( (resid 32 and name HE* )) 3.83 2.03 0.38
assign ((resid 33 and name HB2 )) ( (resid 33 and name HD1* )) 3.23 1.43 0.32
assign ((resid 38 and name HB2 )) ( (resid 38 and name HD1* )) 3.27 1.47 0.33
assign ((resid 13 and name HD2* )) ( (resid 26 and name HB1 )) 3.95 2.15 0.40
assign ((resid 13 and name HB2 )) ( (resid 13 and name HD1* )) 3.56 1.76 0.36
assign ((resid 13 and name HB2 )) ( (resid 13 and name HD2* )) 3.65 1.85 0.37
assign ((resid 13 and name HB1 )) ( (resid 13 and name HD1* )) 3.68 1.88 0.37
assign ((resid 33 and name HB1 )) ( (resid 33 and name HD1* )) 3.68 1.88 0.37
assign ((resid 13 and name HB1 )) ( (resid 13 and name HD2* )) 3.51 1.71 0.35
assign ((resid 33 and name HB1 )) ( (resid 33 and name HD2* )) 3.37 1.57 0.34
assign ((resid 18 and name HB2 )) ( (resid 18 and name HD* )) 3.49 1.69 0.35
assign ((resid 18 and name HB1 )) ( (resid 18 and name HD* )) 3.72 1.92 0.37
assign ((resid 27 and name HB1 )) ( (resid 27 and name HD* )) 3.37 1.57 0.34
assign ((resid 42 and name HB1 )) ( (resid 42 and name HD* )) 4.12 2.32 0.41
assign ((resid 27 and name HB2 )) ( (resid 27 and name HD* )) 3.38 1.58 0.34
assign ((resid 42 and name HB2 )) ( (resid 42 and name HD* )) 4.12 2.32 0.41
assign ((resid 10 and name HG2* )) ( (resid 10 and name HD1* )) 3.28 1.48 0.33
assign ((resid 22 and name HN )) ( (resid 22 and name HG2* )) 3.42 1.62 0.34
assign ((resid 2 and name HG2* )) ( (resid 2 and name HG11 )) 3.99 2.19 0.40
assign ((resid 10 and name HG2* )) ( (resid 10 and name HG11 )) 3.79 1.99 0.38
assign ((resid 22 and name HG2* )) ( (resid 22 and name HG12 )) 3.90 2.10 0.39
assign ((resid 2 and name HG2* )) ( (resid 2 and name HG12 )) 3.70 1.90 0.37
assign ((resid 10 and name HG2* )) ( (resid 10 and name HG12 )) 3.33 1.53 0.33
assign ((resid 22 and name HG2* )) ( (resid 22 and name HG11 )) 3.90 2.10 0.39
assign ((resid 6 and name HB1 )) ( (resid 7 and name HN )) 4.48 2.68 0.45
assign ((resid 9 and name HB1 )) ( (resid 10 and name HN )) 4.23 2.43 0.42
assign ((resid 16 and name HB1 )) ( (resid 17 and name HN )) 4.84 3.04 0.48
assign ((resid 18 and name HB2 )) ( (resid 19 and name HN )) 3.94 2.14 0.39
assign ((resid 18 and name HB1 )) ( (resid 19 and name HN )) 4.25 2.45 0.43
assign ((resid 27 and name HB1 )) ( (resid 28 and name HN )) 4.26 2.46 0.43
assign ((resid 29 and name HB1 )) ( (resid 30 and name HN )) 4.03 2.23 0.40
assign ((resid 34 and name HB1 )) ( (resid 35 and name HN )) 4.19 2.39 0.42
assign ((resid 38 and name HB1 )) ( (resid 39 and name HN )) 4.86 3.06 0.49
assign ((resid 24 and name HB1 )) ( (resid 25 and name HN )) 3.86 2.06 0.39
assign ((resid 33 and name HB2 )) ( (resid 34 and name HN )) 4.40 2.60 0.44
assign ((resid 22 and name HB )) ( (resid 23 and name HN )) 4.96 3.16 0.50
assign ((resid 29 and name HG2 )) ( (resid 30 and name HN )) 5.50 3.70 0.55
assign ((resid 30 and name HG2 )) ( (resid 31 and name HN )) 5.06 3.26 0.51
assign ((resid 12 and name HG1 )) ( (resid 13 and name HN )) 5.50 3.70 0.55
assign ((resid 24 and name HG1 )) ( (resid 25 and name HN )) 5.50 3.70 0.55
assign ((resid 29 and name HG1 )) ( (resid 30 and name HN )) 5.50 3.70 0.55
assign ((resid 30 and name HG1 )) ( (resid 31 and name HN )) 5.03 3.23 0.50
assign ((resid 36 and name HG1 )) ( (resid 37 and name HN )) 5.44 3.64 0.54
assign ((resid 2 and name HA )) ( (resid 2 and name HD1* )) 4.48 2.68 0.45
assign ((resid 7 and name HA )) ( (resid 7 and name HD1* )) 3.97 2.17 0.40
assign ((resid 10 and name HA )) ( (resid 10 and name HD1* )) 3.95 2.15 0.40
assign ((resid 13 and name HA )) ( (resid 13 and name HD1* )) 4.70 2.90 0.47
assign ((resid 13 and name HD1* )) ( (resid 27 and name HA )) 5.04 3.24 0.50
assign ((resid 35 and name HA )) ( (resid 38 and name HD1* )) 3.91 2.11 0.39
assign ((resid 47 and name HA )) ( (resid 47 and name HD1* )) 4.67 2.87 0.47
assign ((resid 13 and name HA )) ( (resid 13 and name HD2* )) 3.22 1.42 0.32
assign ((resid 33 and name HA )) ( (resid 33 and name HD2* )) 3.18 1.38 0.32
assign ((resid 38 and name HA )) ( (resid 38 and name HD2* )) 3.21 1.41 0.32
assign ((resid 47 and name HA )) ( (resid 47 and name HD2* )) 4.67 2.87 0.47
assign ((resid 37 and name HD* )) ( (resid 38 and name HG )) 4.55 2.75 0.46
assign ((resid 2 and name HG11 )) ( (resid 37 and name HD* )) 5.50 3.70 0.55
assign ((resid 34 and name HG2 )) ( (resid 37 and name HD* )) 5.50 3.70 0.55
assign ((resid 2 and name HG12 )) ( (resid 37 and name HD* )) 5.11 3.31 0.51
assign ((resid 2 and name HD1* )) ( (resid 37 and name HD* )) 4.26 2.46 0.43
assign ((resid 2 and name HG2* )) ( (resid 37 and name HD* )) 4.68 2.88 0.47
assign ((resid 38 and name HD2* )) ( (resid 41 and name HD* )) 5.44 3.64 0.54
assign ((resid 37 and name HE* )) ( (resid 38 and name HG )) 5.50 3.70 0.55
assign ((resid 7 and name HG12 )) ( (resid 37 and name HE* )) 5.40 3.60 0.54
assign ((resid 7 and name HG2* )) ( (resid 37 and name HE* )) 4.72 2.92 0.47
assign ((resid 10 and name HA )) ( (resid 30 and name HG2 )) 5.46 3.66 0.55
assign ((resid 10 and name HA )) ( (resid 30 and name HG1 )) 5.44 3.64 0.54
assign ((resid 9 and name HG1 )) ( (resid 10 and name HA )) 5.21 3.41 0.52
assign ((resid 10 and name HA )) ( (resid 33 and name HB1 )) 5.18 3.38 0.52
assign ((resid 3 and name HB1 )) ( (resid 6 and name HD2 )) 5.50 3.70 0.55
assign ((resid 3 and name HB2 )) ( (resid 6 and name HD2 )) 5.50 3.70 0.55
assign ((resid 3 and name HB2 )) ( (resid 5 and name HB* )) 5.11 3.31 0.51
assign ((resid 3 and name HB1 )) ( (resid 5 and name HB* )) 5.11 3.31 0.51
assign ((resid 7 and name HA )) ( (resid 11 and name HN )) 5.18 3.38 0.52
assign ((resid 7 and name HA )) ( (resid 10 and name HB )) 3.60 1.80 0.36
assign ((resid 22 and name HA )) ( (resid 26 and name HB2 )) 4.86 3.06 0.49
assign ((resid 2 and name HG11 )) ( (resid 37 and name HA )) 5.09 3.29 0.51
assign ((resid 2 and name HB )) ( (resid 37 and name HA )) 4.69 2.89 0.47
assign ((resid 36 and name HB1 )) ( (resid 37 and name HA )) 5.29 3.49 0.53
assign ((resid 36 and name HB2 )) ( (resid 37 and name HA )) 5.29 3.49 0.53
assign ((resid 10 and name HD1* )) ( (resid 37 and name HA )) 5.23 3.43 0.52
assign ((resid 27 and name HA )) ( (resid 29 and name HN )) 5.06 3.26 0.51
assign ((resid 34 and name HA )) ( (resid 37 and name HB2 )) 4.02 2.22 0.40
assign ((resid 34 and name HA )) ( (resid 37 and name HB1 )) 3.68 1.88 0.37
assign ((resid 10 and name HD1* )) ( (resid 34 and name HA )) 4.21 2.41 0.42
assign ((resid 30 and name HA )) ( (resid 33 and name HB2 )) 3.83 2.03 0.38
assign ((resid 30 and name HA )) ( (resid 33 and name HB1 )) 4.57 2.77 0.46
assign ((resid 13 and name HB1 )) ( (resid 30 and name HA )) 5.31 3.51 0.53
assign ((resid 30 and name HA )) ( (resid 33 and name HD1* )) 3.88 2.08 0.39
assign ((resid 13 and name HD1* )) ( (resid 30 and name HA )) 3.53 1.73 0.35
assign ((resid 6 and name HA )) ( (resid 33 and name HD1* )) 4.75 2.95 0.47
assign ((resid 6 and name HA )) ( (resid 33 and name HD2* )) 4.89 3.09 0.49
assign ((resid 13 and name HD1* )) ( (resid 26 and name HA )) 4.32 2.52 0.43
assign ((resid 31 and name HA )) ( (resid 34 and name HD2 )) 4.77 2.97 0.48
assign ((resid 38 and name HD2* )) ( (resid 41 and name HA )) 5.50 3.70 0.55
assign ((resid 13 and name HA )) ( (resid 17 and name HN )) 5.13 3.33 0.51
assign ((resid 13 and name HA )) ( (resid 16 and name HG2 )) 4.81 3.01 0.48
assign ((resid 9 and name HA )) ( (resid 12 and name HG2 )) 4.83 3.03 0.48
assign ((resid 9 and name HA )) ( (resid 12 and name HB1 )) 4.07 2.27 0.41
assign ((resid 9 and name HA )) ( (resid 33 and name HD1* )) 5.13 3.33 0.51
assign ((resid 9 and name HA )) ( (resid 13 and name HD1* )) 5.42 3.62 0.54
assign ((resid 9 and name HA )) ( (resid 13 and name HD2* )) 5.50 3.70 0.55
assign ((resid 38 and name HA )) ( (resid 41 and name HD* )) 4.66 2.86 0.47
assign ((resid 37 and name HD* )) ( (resid 38 and name HA )) 4.82 3.02 0.48
assign ((resid 37 and name HB1 )) ( (resid 38 and name HA )) 5.36 3.56 0.54
assign ((resid 38 and name HA )) ( (resid 41 and name HB1 )) 4.75 2.95 0.47
assign ((resid 16 and name HA )) ( (resid 21 and name HG2* )) 3.36 1.56 0.34
assign ((resid 34 and name HA )) ( (resid 38 and name HN )) 4.85 3.05 0.48
assign ((resid 11 and name HA )) ( (resid 14 and name HB* )) 3.39 1.59 0.34
assign ((resid 10 and name HG2* )) ( (resid 11 and name HA )) 4.19 2.39 0.42
assign ((resid 4 and name HA )) ( (resid 7 and name HB )) 3.60 1.80 0.36
assign ((resid 4 and name HA )) ( (resid 7 and name HG11 )) 4.56 2.76 0.46
assign ((resid 4 and name HA )) ( (resid 7 and name HG12 )) 4.97 3.17 0.50
assign ((resid 4 and name HA )) ( (resid 7 and name HD1* )) 3.78 1.98 0.38
assign ((resid 15 and name HA )) ( (resid 18 and name HB2 )) 3.81 2.01 0.38
assign ((resid 15 and name HA )) ( (resid 18 and name HB1 )) 4.33 2.53 0.43
assign ((resid 15 and name HA )) ( (resid 18 and name HD* )) 4.47 2.67 0.45
assign ((resid 8 and name HA )) ( (resid 11 and name HB2 )) 3.86 2.06 0.39
assign ((resid 8 and name HA )) ( (resid 11 and name HB1 )) 4.45 2.65 0.44
assign ((resid 7 and name HG2* )) ( (resid 8 and name HA )) 4.16 2.36 0.42
assign ((resid 28 and name HA )) ( (resid 31 and name HN )) 4.03 2.23 0.40
assign ((resid 27 and name HB2 )) ( (resid 28 and name HA )) 4.81 3.01 0.48
assign ((resid 17 and name HA )) ( (resid 19 and name HN )) 5.06 3.26 0.51
assign ((resid 17 and name HA )) ( (resid 22 and name HN )) 4.26 2.46 0.43
assign ((resid 17 and name HA )) ( (resid 22 and name HB )) 3.70 1.90 0.37
assign ((resid 17 and name HA )) ( (resid 22 and name HG2* )) 3.24 1.44 0.32
assign ((resid 4 and name HB* )) ( (resid 5 and name HA )) 4.57 2.77 0.46
assign ((resid 18 and name HB2 )) ( (resid 19 and name HA )) 5.34 3.54 0.53
assign ((resid 19 and name HA )) ( (resid 21 and name HG1* )) 4.77 2.97 0.48
assign ((resid 17 and name HB* )) ( (resid 20 and name HA2 )) 5.50 3.70 0.55
assign ((resid 19 and name HB* )) ( (resid 20 and name HA2 )) 5.50 3.70 0.55
assign ((resid 19 and name HB* )) ( (resid 20 and name HA1 )) 5.01 3.21 0.50
assign ((resid 20 and name HA2 )) ( (resid 22 and name HG2* )) 4.76 2.96 0.48
assign ((resid 20 and name HA1 )) ( (resid 21 and name HG1* )) 4.50 2.70 0.45
assign ((resid 20 and name HA1 )) ( (resid 21 and name HA )) 5.46 3.66 0.55
assign ((resid 20 and name HA2 )) ( (resid 21 and name HA )) 5.50 3.70 0.55
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assign ((resid 13 and name HB2 )) ( (resid 30 and name HE22 )) 5.08 3.28 0.51
assign ((resid 22 and name HD1* )) ( (resid 23 and name HN )) 4.21 2.41 0.42
assign ((resid 11 and name HA )) ( (resid 13 and name HN )) 5.40 3.60 0.54
assign ((resid 31 and name HA )) ( (resid 34 and name HN )) 3.92 2.12 0.39
assign ((resid 2 and name HB )) ( (resid 36 and name HN )) 5.50 3.70 0.55
assign ((resid 31 and name HN )) ( (resid 34 and name HB2 )) 5.50 3.70 0.55
assign ((resid 36 and name HA )) ( (resid 39 and name HN )) 4.18 2.38 0.42
assign ((resid 6 and name HA )) ( (resid 9 and name HN )) 3.80 2.00 0.38
assign ((resid 16 and name HA )) ( (resid 19 and name HN )) 3.88 2.08 0.39
assign ((resid 15 and name HA )) ( (resid 17 and name HN )) 5.02 3.22 0.50
assign ((resid 9 and name HB2 )) ( (resid 9 and name HE )) 5.23 3.43 0.52
assign ((resid 9 and name HB1 )) ( (resid 9 and name HE )) 5.23 3.43 0.52
assign ((resid 9 and name HG2 )) ( (resid 9 and name HE )) 3.79 1.99 0.38
assign ((resid 9 and name HG1 )) ( (resid 9 and name HE )) 4.06 2.26 0.41
assign ((resid 9 and name HE )) ( (resid 33 and name HD1* )) 4.80 3.00 0.48
assign ((resid 9 and name HE )) ( (resid 13 and name HD1* )) 4.90 3.10 0.49
assign ((resid 9 and name HE )) ( (resid 13 and name HD2* )) 5.50 3.70 0.55
assign ((resid 22 and name HG12 )) ( (resid 27 and name HN )) 4.19 2.39 0.42
assign ((resid 22 and name HG11 )) ( (resid 27 and name HN )) 4.19 2.39 0.42
assign ((resid 23 and name HN )) ( (resid 26 and name HA )) 5.50 3.70 0.55
assign ((resid 27 and name HN )) ( (resid 30 and name HN )) 5.19 3.39 0.52
assign ((resid 32 and name HN )) ( (resid 34 and name HN )) 5.13 3.33 0.51
assign ((resid 23 and name HN )) ( (resid 26 and name HG2 )) 4.77 2.97 0.48
assign ((resid 34 and name HN )) ( (resid 36 and name HN )) 5.12 3.32 0.51
assign ((resid 23 and name HN )) ( (resid 26 and name HB1 )) 3.97 2.17 0.40
assign ((resid 2 and name HA )) ( (resid 6 and name HE* )) 5.34 3.54 0.53
assign ((resid 2 and name HG2* )) ( (resid 6 and name HB* )) 4.78 2.98 0.48
assign ((resid 2 and name HG2* )) ( (resid 36 and name HB* )) 4.36 2.56 0.44
assign ((resid 2 and name HG12 )) ( (resid 6 and name HB* )) 4.38 2.58 0.44
assign ((resid 2 and name HG12 )) ( (resid 36 and name HB* )) 5.34 3.54 0.53
assign ((resid 2 and name HG11 )) ( (resid 6 and name HB* )) 4.41 2.61 0.44
assign ((resid 2 and name HG11 )) ( (resid 36 and name HG* )) 5.27 3.47 0.53
assign ((resid 2 and name HD1* )) ( (resid 6 and name HB* )) 3.49 1.69 0.35
assign ((resid 2 and name HD1* )) ( (resid 6 and name HG* )) 4.05 2.25 0.41
assign ((resid 2 and name HD1* )) ( (resid 36 and name HB* )) 4.10 2.30 0.41
assign ((resid 2 and name HD1* )) ( (resid 36 and name HG* )) 4.57 2.77 0.46
assign ((resid 3 and name HB* )) ( (resid 5 and name HB* )) 4.40 2.60 0.44
assign ((resid 3 and name HB* )) ( (resid 6 and name HG* )) 5.09 3.29 0.51
assign ((resid 6 and name HN )) ( (resid 6 and name HB* )) 3.23 1.43 0.32
assign ((resid 6 and name HN )) ( (resid 6 and name HG* )) 3.42 1.62 0.34
assign ((resid 6 and name HA )) ( (resid 6 and name HG* )) 2.99 1.19 0.30
assign ((resid 6 and name HB* )) ( (resid 6 and name HD2 )) 3.60 1.80 0.36
assign ((resid 6 and name HB* )) ( (resid 6 and name HD1 )) 2.73 0.93 0.27
assign ((resid 6 and name HB* )) ( (resid 7 and name HN )) 3.67 1.87 0.37
assign ((resid 6 and name HB* )) ( (resid 33 and name HD2* )) 3.62 1.82 0.36
assign ((resid 6 and name HG* )) ( (resid 6 and name HE* )) 3.10 1.30 0.31
assign ((resid 6 and name HG* )) ( (resid 33 and name HD2* )) 3.62 1.82 0.36
assign ((resid 6 and name HD1 )) ( (resid 36 and name HB* )) 4.21 2.41 0.42
assign ((resid 6 and name HD1 )) ( (resid 36 and name HG* )) 4.59 2.79 0.46
assign ((resid 6 and name HE* )) ( (resid 33 and name HD2* )) 3.60 1.80 0.36
assign ((resid 6 and name HE* )) ( (resid 36 and name HG* )) 3.86 2.06 0.39
assign ((resid 7 and name HB )) ( (resid 11 and name HD2* )) 5.24 3.44 0.52
assign ((resid 7 and name HG2* )) ( (resid 11 and name HD2* )) 3.40 1.60 0.34
assign ((resid 8 and name HA )) ( (resid 11 and name HD2* )) 4.04 2.24 0.40
assign ((resid 8 and name HB* )) ( (resid 11 and name HD2* )) 5.10 3.30 0.51
assign ((resid 9 and name HN )) ( (resid 9 and name HD* )) 4.61 2.81 0.46
assign ((resid 9 and name HA )) ( (resid 9 and name HD* )) 3.31 1.51 0.33
assign ((resid 9 and name HA )) ( (resid 12 and name HB* )) 3.53 1.73 0.35
assign ((resid 9 and name HB* )) ( (resid 9 and name HG2 )) 2.42 0.62 0.24
assign ((resid 9 and name HB* )) ( (resid 9 and name HD* )) 3.27 1.47 0.33
assign ((resid 9 and name HB* )) ( (resid 9 and name HE )) 4.47 2.67 0.45
assign ((resid 9 and name HB* )) ( (resid 10 and name HN )) 3.62 1.82 0.36
assign ((resid 9 and name HB* )) ( (resid 11 and name HN )) 5.03 3.23 0.50
assign ((resid 9 and name HB* )) ( (resid 13 and name HD1* )) 5.34 3.54 0.53
assign ((resid 9 and name HB* )) ( (resid 33 and name HD1* )) 3.70 1.90 0.37
assign ((resid 9 and name HD* )) ( (resid 12 and name HB* )) 3.87 2.07 0.39
assign ((resid 9 and name HD* )) ( (resid 13 and name HN )) 5.08 3.28 0.51
assign ((resid 9 and name HD* )) ( (resid 13 and name HG )) 4.29 2.49 0.43
assign ((resid 9 and name HD* )) ( (resid 33 and name HD1* )) 5.20 3.40 0.52
assign ((resid 9 and name HE )) ( (resid 29 and name HB* )) 5.34 3.54 0.53
assign ((resid 10 and name HG2* )) ( (resid 30 and name HE* )) 5.02 3.22 0.50
assign ((resid 11 and name HN )) ( (resid 11 and name HD2* )) 4.94 3.14 0.49
assign ((resid 11 and name HB2 )) ( (resid 11 and name HD2* )) 3.35 1.55 0.34
assign ((resid 11 and name HB1 )) ( (resid 11 and name HD2* )) 3.55 1.75 0.35
assign ((resid 12 and name HB* )) ( (resid 13 and name HN )) 3.39 1.59 0.34
assign ((resid 12 and name HB* )) ( (resid 13 and name HG )) 4.79 2.99 0.48
assign ((resid 12 and name HB* )) ( (resid 13 and name HD2* )) 5.34 3.54 0.53
assign ((resid 12 and name HG2 )) ( (resid 16 and name HD* )) 4.77 2.97 0.48
assign ((resid 12 and name HG1 )) ( (resid 16 and name HD* )) 4.51 2.71 0.45
assign ((resid 12 and name HG1 )) ( (resid 16 and name HE* )) 3.94 2.14 0.39
assign ((resid 13 and name HA )) ( (resid 16 and name HD* )) 3.76 1.96 0.38
assign ((resid 13 and name HA )) ( (resid 16 and name HE* )) 5.08 3.28 0.51
assign ((resid 13 and name HB2 )) ( (resid 30 and name HE* )) 4.37 2.57 0.44
assign ((resid 13 and name HB1 )) ( (resid 30 and name HE* )) 4.40 2.60 0.44
assign ((resid 13 and name HD1* )) ( (resid 29 and name HB* )) 3.73 1.93 0.37
assign ((resid 13 and name HD2* )) ( (resid 16 and name HD* )) 3.51 1.71 0.35
assign ((resid 13 and name HD2* )) ( (resid 16 and name HE* )) 3.97 2.17 0.40
assign ((resid 13 and name HD2* )) ( (resid 26 and name HB* )) 3.26 1.46 0.33
assign ((resid 14 and name HN )) ( (resid 30 and name HE* )) 5.04 3.24 0.50
assign ((resid 14 and name HA )) ( (resid 30 and name HE* )) 3.70 1.90 0.37
assign ((resid 16 and name HN )) ( (resid 16 and name HD* )) 5.00 3.20 0.50
assign ((resid 16 and name HA )) ( (resid 16 and name HD* )) 4.35 2.55 0.44
assign ((resid 16 and name HB2 )) ( (resid 16 and name HD* )) 3.13 1.33 0.31
assign ((resid 16 and name HB2 )) ( (resid 16 and name HE* )) 4.68 2.88 0.47
assign ((resid 16 and name HB1 )) ( (resid 16 and name HD* )) 3.01 1.21 0.30
assign ((resid 16 and name HD* )) ( (resid 21 and name HG2* )) 3.74 1.94 0.37
assign ((resid 16 and name HD* )) ( (resid 22 and name HB )) 4.16 2.36 0.42
assign ((resid 16 and name HE* )) ( (resid 21 and name HG2* )) 3.93 2.13 0.39
assign ((resid 17 and name HB* )) ( (resid 30 and name HE* )) 3.44 1.64 0.34
assign ((resid 18 and name HN )) ( (resid 18 and name HG* )) 4.31 2.51 0.43
assign ((resid 18 and name HA )) ( (resid 18 and name HG* )) 3.53 1.73 0.35
assign ((resid 18 and name HG* )) ( (resid 18 and name HE* )) 3.32 1.52 0.33
assign ((resid 22 and name HN )) ( (resid 22 and name HG1* )) 4.05 2.25 0.41
assign ((resid 22 and name HA )) ( (resid 22 and name HG1* )) 3.06 1.26 0.31
assign ((resid 22 and name HA )) ( (resid 26 and name HB* )) 4.04 2.24 0.40
assign ((resid 22 and name HB )) ( (resid 26 and name HB* )) 5.21 3.41 0.52
assign ((resid 22 and name HG2* )) ( (resid 22 and name HG1* )) 3.08 1.28 0.31
assign ((resid 22 and name HG2* )) ( (resid 27 and name HG* )) 3.30 1.50 0.33
assign ((resid 22 and name HG1* )) ( (resid 23 and name HN )) 3.21 1.41 0.32
assign ((resid 22 and name HG1* )) ( (resid 26 and name HB* )) 3.12 1.32 0.31
assign ((resid 22 and name HG1* )) ( (resid 27 and name HN )) 3.52 1.72 0.35
assign ((resid 22 and name HG1* )) ( (resid 27 and name HG* )) 3.96 2.16 0.40
assign ((resid 22 and name HD1* )) ( (resid 26 and name HB* )) 3.99 2.19 0.40
assign ((resid 22 and name HD1* )) ( (resid 27 and name HG* )) 3.57 1.77 0.36
assign ((resid 22 and name HD1* )) ( (resid 30 and name HE* )) 3.95 2.15 0.40
assign ((resid 23 and name HN )) ( (resid 26 and name HB* )) 3.25 1.45 0.33
assign ((resid 23 and name HN )) ( (resid 26 and name HG* )) 4.14 2.34 0.41
assign ((resid 23 and name HG2* )) ( (resid 26 and name HB* )) 5.34 3.54 0.53
assign ((resid 23 and name HG2* )) ( (resid 26 and name HG* )) 4.71 2.91 0.47
assign ((resid 24 and name HN )) ( (resid 24 and name HG* )) 3.44 1.64 0.34
assign ((resid 24 and name HA )) ( (resid 24 and name HG* )) 3.32 1.52 0.33
assign ((resid 24 and name HA )) ( (resid 27 and name HE* )) 5.34 3.54 0.53
assign ((resid 24 and name HG* )) ( (resid 25 and name HN )) 4.83 3.03 0.48
assign ((resid 25 and name HN )) ( (resid 25 and name HG* )) 4.35 2.55 0.44
assign ((resid 25 and name HA )) ( (resid 25 and name HG* )) 3.32 1.52 0.33
assign ((resid 25 and name HB* )) ( (resid 26 and name HN )) 3.83 2.03 0.38
assign ((resid 25 and name HG* )) ( (resid 28 and name HN )) 5.34 3.54 0.53
assign ((resid 25 and name HG* )) ( (resid 28 and name HB* )) 4.55 2.75 0.46
assign ((resid 26 and name HN )) ( (resid 26 and name HB* )) 3.21 1.41 0.32
assign ((resid 26 and name HN )) ( (resid 26 and name HG* )) 3.17 1.37 0.32
assign ((resid 26 and name HA )) ( (resid 26 and name HG* )) 3.18 1.38 0.32
assign ((resid 26 and name HA )) ( (resid 29 and name HB* )) 3.60 1.80 0.36
assign ((resid 26 and name HB* )) ( (resid 27 and name HN )) 3.80 2.00 0.38
assign ((resid 26 and name HG* )) ( (resid 27 and name HN )) 4.63 2.83 0.46
assign ((resid 27 and name HA )) ( (resid 27 and name HG* )) 3.05 1.25 0.31
assign ((resid 27 and name HA )) ( (resid 27 and name HE* )) 4.37 2.57 0.44
assign ((resid 27 and name HB1 )) ( (resid 27 and name HE* )) 4.42 2.62 0.44
assign ((resid 27 and name HG* )) ( (resid 27 and name HE* )) 3.29 1.49 0.33
assign ((resid 27 and name HG* )) ( (resid 28 and name HN )) 5.34 3.54 0.53
assign ((resid 27 and name HG* )) ( (resid 30 and name HB2 )) 5.33 3.53 0.53
assign ((resid 28 and name HN )) ( (resid 29 and name HB* )) 5.05 3.25 0.51
assign ((resid 28 and name HA )) ( (resid 31 and name HB* )) 3.78 1.98 0.38
assign ((resid 28 and name HB* )) ( (resid 29 and name HB* )) 4.50 2.70 0.45
assign ((resid 29 and name HN )) ( (resid 29 and name HB* )) 2.91 1.11 0.29
assign ((resid 29 and name HA )) ( (resid 29 and name HG* )) 3.23 1.43 0.32
assign ((resid 29 and name HA )) ( (resid 32 and name HB* )) 4.10 2.30 0.41
assign ((resid 29 and name HB* )) ( (resid 30 and name HN )) 3.39 1.59 0.34
assign ((resid 29 and name HB* )) ( (resid 33 and name HD1* )) 4.64 2.84 0.46
assign ((resid 29 and name HG* )) ( (resid 30 and name HN )) 4.69 2.89 0.47
assign ((resid 29 and name HG* )) ( (resid 32 and name HN )) 5.34 3.54 0.53
assign ((resid 29 and name HG* )) ( (resid 33 and name HN )) 5.02 3.22 0.50
assign ((resid 29 and name HG* )) ( (resid 33 and name HG )) 4.14 2.34 0.41
assign ((resid 30 and name HB2 )) ( (resid 30 and name HE* )) 4.78 2.98 0.48
assign ((resid 30 and name HG2 )) ( (resid 30 and name HE* )) 3.44 1.64 0.34
assign ((resid 30 and name HG2 )) ( (resid 34 and name HD* )) 4.52 2.72 0.45
assign ((resid 30 and name HG1 )) ( (resid 34 and name HD* )) 4.36 2.56 0.44
assign ((resid 31 and name HN )) ( (resid 31 and name HB* )) 2.88 1.08 0.29
assign ((resid 31 and name HN )) ( (resid 31 and name HG* )) 4.14 2.34 0.41
assign ((resid 31 and name HN )) ( (resid 32 and name HB* )) 5.34 3.54 0.53
assign ((resid 31 and name HA )) ( (resid 31 and name HG* )) 3.54 1.74 0.35
assign ((resid 31 and name HA )) ( (resid 31 and name HE* )) 5.34 3.54 0.53
assign ((resid 31 and name HB* )) ( (resid 32 and name HN )) 3.25 1.45 0.33
assign ((resid 31 and name HB* )) ( (resid 33 and name HN )) 5.34 3.54 0.53
assign ((resid 31 and name HG* )) ( (resid 32 and name HN )) 4.75 2.95 0.47
assign ((resid 32 and name HN )) ( (resid 32 and name HB* )) 2.80 1.00 0.28
assign ((resid 32 and name HA )) ( (resid 32 and name HG* )) 3.48 1.68 0.35
assign ((resid 32 and name HB* )) ( (resid 32 and name HE* )) 4.00 2.20 0.40
assign ((resid 32 and name HB* )) ( (resid 33 and name HN )) 3.28 1.48 0.33
assign ((resid 32 and name HG* )) ( (resid 32 and name HE* )) 3.33 1.53 0.33
assign ((resid 33 and name HA )) ( (resid 36 and name HB* )) 4.02 2.22 0.40
assign ((resid 33 and name HA )) ( (resid 36 and name HG* )) 3.61 1.81 0.36
assign ((resid 33 and name HB1 )) ( (resid 36 and name HB* )) 5.34 3.54 0.53
assign ((resid 33 and name HD2* )) ( (resid 36 and name HB* )) 4.42 2.62 0.44
assign ((resid 33 and name HD2* )) ( (resid 36 and name HG* )) 4.31 2.51 0.43
assign ((resid 34 and name HN )) ( (resid 34 and name HD* )) 4.56 2.76 0.46
assign ((resid 34 and name HA )) ( (resid 34 and name HD* )) 3.93 2.13 0.39
assign ((resid 34 and name HB2 )) ( (resid 35 and name HE* )) 5.34 3.54 0.53
assign ((resid 34 and name HB1 )) ( (resid 35 and name HE* )) 5.34 3.54 0.53
assign ((resid 35 and name HN )) ( (resid 35 and name HB* )) 3.10 1.30 0.31
assign ((resid 35 and name HN )) ( (resid 35 and name HG* )) 3.53 1.73 0.35
assign ((resid 35 and name HA )) ( (resid 35 and name HG* )) 3.51 1.71 0.35
assign ((resid 35 and name HA )) ( (resid 35 and name HE* )) 5.34 3.54 0.53
assign ((resid 35 and name HB* )) ( (resid 36 and name HN )) 3.50 1.70 0.35
assign ((resid 35 and name HG* )) ( (resid 38 and name HD1* )) 4.75 2.95 0.47
assign ((resid 36 and name HN )) ( (resid 36 and name HB* )) 3.38 1.58 0.34
assign ((resid 36 and name HN )) ( (resid 36 and name HG* )) 3.54 1.74 0.35
assign ((resid 36 and name HA )) ( (resid 39 and name HG* )) 3.54 1.74 0.35
assign ((resid 36 and name HA )) ( (resid 39 and name HE* )) 3.95 2.15 0.40
assign ((resid 36 and name HB* )) ( (resid 36 and name HG* )) 2.18 0.38 0.22
assign ((resid 36 and name HG* )) ( (resid 37 and name HN )) 4.77 2.97 0.48
assign ((resid 36 and name HG* )) ( (resid 39 and name HG* )) 5.14 3.34 0.51
assign ((resid 38 and name HA )) ( (resid 41 and name HB* )) 4.09 2.29 0.41
assign ((resid 38 and name HB2 )) ( (resid 41 and name HB* )) 5.34 3.54 0.53
assign ((resid 38 and name HD2* )) ( (resid 41 and name HB* )) 4.33 2.53 0.43
assign ((resid 39 and name HN )) ( (resid 39 and name HB* )) 3.51 1.71 0.35
assign ((resid 39 and name HN )) ( (resid 39 and name HG* )) 3.55 1.75 0.35
assign ((resid 39 and name HN )) ( (resid 39 and name HD* )) 5.05 3.25 0.51
assign ((resid 39 and name HA )) ( (resid 39 and name HG* )) 3.52 1.72 0.35
assign ((resid 39 and name HA )) ( (resid 39 and name HD* )) 4.18 2.38 0.42
assign ((resid 39 and name HB* )) ( (resid 39 and name HD* )) 3.02 1.22 0.30
assign ((resid 39 and name HB* )) ( (resid 39 and name HE* )) 4.76 2.96 0.48
assign ((resid 39 and name HB* )) ( (resid 40 and name HN )) 4.02 2.22 0.40
assign ((resid 39 and name HB* )) ( (resid 40 and name HA* )) 4.64 2.84 0.46
assign ((resid 39 and name HG* )) ( (resid 39 and name HE* )) 3.31 1.51 0.33
assign ((resid 41 and name HN )) ( (resid 41 and name HB* )) 3.44 1.64 0.34
assign ((resid 41 and name HA )) ( (resid 42 and name HG* )) 4.73 2.93 0.47
assign ((resid 41 and name HB* )) ( (resid 42 and name HG* )) 4.76 2.96 0.48
assign ((resid 42 and name HN )) ( (resid 42 and name HG* )) 4.46 2.66 0.45
assign ((resid 46 and name HN )) ( (resid 46 and name HG* )) 4.74 2.94 0.47
assign ((resid 46 and name HN )) ( (resid 46 and name HD* )) 5.34 3.54 0.53
assign ((resid 46 and name HA )) ( (resid 46 and name HD* )) 4.03 2.23 0.40
assign ((resid 46 and name HB* )) ( (resid 46 and name HD* )) 3.18 1.38 0.32
assign ((resid 46 and name HB* )) ( (resid 46 and name HE* )) 4.60 2.80 0.46
assign ((resid 47 and name HN )) ( (resid 47 and name HB* )) 3.49 1.69 0.35
assign ((resid 47 and name HA )) ( (resid 47 and name HD* )) 3.65 1.85 0.37
assign ((resid 47 and name HB* )) ( (resid 48 and name HN )) 4.31 2.51 0.43
list of removed NOE constraints
3-> LEU 38 HA - LEU 38 HG 1.80 4.53 # NoRestrctn I [2.06 4.26] -- intra
5-> ILE 2 HA - ILE 2 HG2* 1.80 4.00 # NoRestrctn I [2.63 3.78] -- intra
14-> ILE 22 HA - ILE 22 HG2* 1.80 4.21 # NoRestrctn I [2.63 3.78] -- intra
35-> LEU 13 HA - LEU 13 HG 1.80 4.48 # NoRestrctn I [2.06 4.26] -- intra
64-> GLU 36 HN - GLU 36 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
70-> ILE 22 HB - ILE 22 HD1* 1.80 3.86 # NoRestrctn I [2.63 3.78] -- intra
88-> ARG 9 HN - ARG 9 HG1 1.80 6.02 # NoRestrctn I [2.35 6.01] -- intra
127-> ILE 2 HB - ILE 2 HD1* 1.80 3.88 # NoRestrctn I [2.63 3.78] -- intra
128-> ILE 10 HB - ILE 10 HD1* 1.80 3.86 # NoRestrctn I [2.63 3.78] -- intra
129-> ILE 2 HG2* - ILE 2 HD1* 1.80 5.10 # NoRestrctn I [2.92 5.00] -- intra
131-> ILE 7 HG2* - ILE 7 HD1* 1.80 2.64 # TooRestrct I [2.92 5.00] -- intra
132-> ILE 22 HG2* - ILE 22 HD1* 1.80 2.64 # TooRestrct I [2.92 5.00] -- intra
133-> VAL 21 HA - VAL 21 HG2* 1.80 4.57 # NoRestrctn I [2.00 4.50] -- intra
517-> PHE 41 HN - PHE 41 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
522-> LEU 13 HN - LEU 13 HB1 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
531-> LEU 33 HN - LEU 33 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
533-> GLU 36 HN - GLU 36 HB1 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
536-> PHE 41 HN - PHE 41 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
578-> LYS 46 HN - LYS 46 HG2 1.80 6.03 # NoRestrctn I [2.35 6.01] -- intra
594-> LYS 46 HN - LYS 46 HG1 1.80 6.03 # NoRestrctn I [2.35 6.01] -- intra
604-> LEU 47 HN - LEU 47 HD1* 1.80 6.02 # NoRestrctn I [2.29 6.01] -- intra
609-> LEU 47 HN - LEU 47 HD2* 1.80 6.02 # NoRestrctn I [2.29 6.01] -- intra
624-> ASN 11 HB2 - ASN 11 HD21 1.80 4.32 # NoRestrctn I [2.10 3.57] -- intra
799-> VAL 21 HN - ILE 22 HA 1.80 6.05 # NoRestrctn S [2.00 3.99] -- sequential
828-> ALA 19 HN - GLY 20 HA2 1.80 6.05 # NoRestrctn S [2.00 3.99] -- sequential
1041-> ARG 42 HA - ARG 42 HG* 1.80 4.08 # NoRestrctn I [2.23 4.01] -- intra
1042-> ARG 42 HB* - ARG 42 HD* 1.80 3.83 # NoRestrctn I [2.53 3.73] -- intra
1051-> GLU 48 HN - GLU 48 HB* 1.80 3.98 # NoRestrctn I [2.29 3.93] -- intra
====== TOTAL ======: 28
table of distance constraints violations
Residual Violations greater than 0.10
311-> THR 23 HG2* - GLU 24 HG2 [ 1.80 6.05] 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.07 0.08 0.00 0.00 0.11 0.08 0.00 0.08 0.06 0.00 0.05 0.01 0.06 - 10 [ 0.01 .. 0.11]
312-> THR 23 HG2* - GLU 24 HG3 [ 1.80 6.05] 0.11 0.08 0.08 0.00 0.10 0.00 0.09 0.00 0.00 0.09 0.13 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 - 8 [ 0.08 .. 0.13]
390-> LYS 16 HE3 - VAL 21 HG2* [ 1.80 4.94] 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.04 0.00 0.11 0.04 0.00 0.03 - 7 [ 0.01 .. 0.11]
806-> ALA 14 HA - GLN 30 HE21 [ 1.80 4.65] 0.09 0.00 0.03 0.12 0.00 0.03 0.01 0.03 0.03 0.07 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 - 9 [ 0.01 .. 0.12]
866-> ILE 2 HD1* - LYS 6 HG* [ 1.80 4.46] 0.01 0.00 0.00 0.00 0.02 0.00 0.12 0.06 0.00 0.05 0.06 0.10 0.00 0.00 0.03 0.07 0.00 0.00 0.00 0.06 - 11 [ 0.00 .. 0.12]
883-> LYS 6 HE* - GLU 36 HG* [ 1.80 4.25] 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 - 3 [ 0.01 .. 0.14]
-------------------------------------------
Number of Violations greater than 0.10 1 0 0 1 1 0 1 0 1 0 1 1 0 0 0 0 2 0 0 0
-------------------------------------------
---- Summary Of Residual Distance Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
0.1 - 0.2 ang: 1 0 0 1 1 0 1 0 1 0 1 1 0 0 0 0 2 0 0 0 0.45
0.2 - 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 14 13 12 9 11 16 14 10 9 14 10 11 13 14 11 10 7 10 13 11 11.60
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 : 0.108 0.078 0.085 0.120 0.104 0.070 0.125 0.067 0.145 0.095 0.128 0.107 0.085 0.078 0.075 0.070 0.106 0.097 0.048 0.066 0.145
Max Intra Viol : 0.000 0.006 0.003 0.000 0.000 0.070 0.056 0.014 0.038 0.032 0.064 0.000 0.016 0.017 0.005 0.000 0.000 0.000 0.006 0.066 0.070
Max Seque Viol : 0.108 0.078 0.085 0.037 0.104 0.005 0.094 0.067 0.078 0.095 0.128 0.107 0.085 0.000 0.075 0.058 0.101 0.049 0.029 0.058 0.128
Max Medium Viol : 0.057 0.050 0.043 0.043 0.022 0.062 0.125 0.056 0.033 0.054 0.079 0.097 0.017 0.038 0.030 0.070 0.028 0.060 0.048 0.062 0.125
Max Long Viol : 0.091 0.029 0.031 0.120 0.065 0.045 0.025 0.039 0.145 0.069 0.041 0.037 0.027 0.078 0.044 0.013 0.106 0.097 0.045 0.034 0.145
Average 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 0.00032
Avge Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00007
Avge Seque Viol : 0.001 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.00057
Avge Mediu Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00023
Avge Long Viol : 0.001 0.000 0.000 0.001 0.000 0.001 0.000 0.001 0.001 0.001 0.000 0.000 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.000 0.00066
RMS Violation : 0.005 0.003 0.004 0.004 0.004 0.004 0.006 0.004 0.005 0.005 0.006 0.005 0.003 0.004 0.003 0.003 0.005 0.004 0.003 0.004 0.00427
RMS Intra : 0.000 0.000 0.000 0.000 0.000 0.004 0.003 0.001 0.002 0.002 0.004 0.000 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.00176
RMS Sequential : 0.005 0.005 0.005 0.003 0.003 0.006 0.011 0.005 0.003 0.005 0.007 0.008 0.002 0.003 0.002 0.005 0.002 0.004 0.005 0.005 0.00509
RMS Medium range : 0.006 0.004 0.005 0.002 0.005 0.000 0.005 0.004 0.004 0.005 0.007 0.006 0.005 0.000 0.004 0.003 0.005 0.003 0.002 0.004 0.00428
RMS Long range : 0.008 0.003 0.003 0.009 0.005 0.004 0.003 0.005 0.011 0.008 0.003 0.003 0.003 0.008 0.004 0.001 0.009 0.009 0.004 0.004 0.00601
Final --global-- Summary for 20 models, 1099 NOEs/model, 21980 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 7.041
Summ sq. viol : 0.401
Maximum viol : 0.145
Average viol : 0.00032
RMSD viol : 0.00427
Std. Dev. viol : 0.00426
RMS Intra : 0.00176
RMS Seque : 0.00509
RMS Medi : 0.00428
RMS Long : 0.00601
table of dihedral angle constraints violations
67-> [GLY A 40] PHI 25.2 105.2 0.0 0.0 0.0 0.0 0.0 0.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6 0.0 0.0 0.0 0.0 0.0 1.2 - 3 [ 0.0 .. 1.2]
68-> [GLY A 40] PSI -80.4 19.6 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.2 0.3 0.0 0.0 - 3 [ 0.0 .. 1.2]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0.10
> 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 1 1 0 1 0.30
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 0.0 0.0 0.0 0.0 0.0 0.6 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.6 0.0 0.0 1.2 0.3 0.0 1.2 1.24
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6 0.0 0.0 0.0 0.0 0.0 1.2 1.18
Max PSI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.2 0.3 0.0 0.0 1.24
Average 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 0.003
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.128 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.128 0.000 0.000 0.000 0.000 0.000 0.186 0.058
Avge PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.121 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.191 0.093 0.000 0.000 0.055
RMS Violation : 0.000 0.000 0.000 0.000 0.000 0.067 0.061 0.000 0.000 0.000 0.000 0.000 0.000 0.067 0.000 0.000 0.151 0.035 0.000 0.143 0.053
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.095 0.000 0.000 0.000 0.000 0.000 0.202 0.054
RMS PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.086 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.213 0.050 0.000 0.000 0.053
Final --global-- Summary for 20 models, 68 ACOs/model, 1360 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 4.32
Summ. Sq. Viol. : 3.89
Max. Viol. : 1.243
Avg. Viol. : 0.00318
RMS Viol. : 0.05347
Std. Dev. Viol. : 0.05337
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 0.767 0.256 0.299 0.402
ILE A 2 0.925 0.977 0.997 0.876 2 2
SER A 3 0.905 0.975 0.243 3 3
ASN A 4 0.999 0.992 0.457 0.611 4 4
ALA A 5 0.999 0.998 5 5
LYS A 6 0.997 0.998 0.996 0.998 0.998 0.495 6 6
ILE A 7 0.999 0.999 1.000 1.000 7 7
ALA A 8 0.999 0.998 8 8
ARG A 9 0.998 0.998 0.997 0.999 0.888 0.782 0.999 9 9
ILE A 10 1.000 0.998 0.999 0.999 10 10
ASN A 11 0.998 0.997 0.995 0.887 11 11
GLU A 12 0.997 0.997 0.997 0.566 0.284 12 12
LEU A 13 0.998 0.995 0.999 0.998 13 13
ALA A 14 0.998 0.997 14 14
ALA A 15 0.998 0.997 15 15
LYS A 16 0.999 0.998 0.995 0.995 0.852 0.551 16 16
ALA A 17 0.998 0.996 17 17
LYS A 18 0.997 0.991 0.689 0.933 0.432 0.235 18 18
ALA A 19 0.994 0.986 19 19
GLY A 20 0.985 0.981 20 20
VAL A 21 0.988 0.983 0.999 21 21
ILE A 22 0.984 0.995 0.999 1.000 22 22
THR A 23 0.995 0.996 0.997 23 23
GLU A 24 0.997 0.991 0.999 0.610 0.533 24 24
GLU A 25 0.996 0.998 0.924 0.749 0.699 25 25
GLU A 26 0.997 0.997 0.998 0.601 0.696 26 26
LYS A 27 0.999 0.995 0.998 0.989 0.788 0.876 27 27
ALA A 28 0.998 0.998 28 28
GLU A 29 0.999 0.996 0.996 0.596 0.577 29 29
GLN A 30 0.999 0.996 0.997 0.995 0.045 30 30
GLN A 31 0.998 0.997 0.616 0.851 0.506 31 31
LYS A 32 0.996 0.996 0.913 0.930 0.469 0.017 32 32
LEU A 33 0.997 0.996 0.998 0.998 33 33
ARG A 34 0.999 0.996 0.997 0.996 0.538 0.820 0.999 34 34
GLN A 35 0.999 0.996 0.986 0.465 0.270 35 35
GLU A 36 0.996 0.997 0.967 0.939 0.297 36 36
TYR A 37 0.998 0.995 0.997 0.798 37 37
LEU A 38 0.991 0.947 0.999 1.000 38 38
LYS A 39 0.730 0.933 0.990 0.631 0.546 0.409
GLY A 40 0.983 0.944 40 40
PHE A 41 0.979 0.360 0.807 0.856
ARG A 42 0.501 0.262 0.733 0.715 0.106 0.842 0.999
SER A 43 0.499 0.472 0.336
SER A 44 0.670 0.491 0.039
MET A 45 0.746 0.472 0.350 0.348 0.217
LYS A 46 0.648 0.587 0.366 0.287 0.351 0.407
LEU A 47 0.648 0.678 0.260 0.350
GLU A 48 0.882 0.182 0.609 0.321
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 `SR384_NMR_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 1 is: 0.350
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 2 is: 0.306
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 3 is: 0.448
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 4 is: 0.191 (*)
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 5 is: 0.214
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 6 is: 0.351
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 7 is: 0.247
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 8 is: 0.325
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 9 is: 0.294
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 10 is: 0.333
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 11 is: 0.251
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 12 is: 0.391
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 13 is: 0.332
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 14 is: 0.292
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 15 is: 0.245
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 16 is: 0.208
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 17 is: 0.456
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 18 is: 0.462
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 19 is: 0.445
> Kabsch RMSD of backbone atoms in res. A[2..38],for model 20 is: 0.313
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..38], is: 0.323
> Range of RMSD values to reference struct. is 0.191 to 0.462
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 1 is: 0.892
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 2 is: 0.704
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 3 is: 0.777
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 4 is: 0.719
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 5 is: 0.713
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 6 is: 0.786
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 7 is: 0.710
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 8 is: 0.729
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 9 is: 0.702
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 10 is: 0.904
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 11 is: 0.745
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 12 is: 0.808
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 13 is: 0.825
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 14 is: 0.825
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 15 is: 0.701
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 16 is: 0.674 (*)
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 17 is: 0.824
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 18 is: 0.833
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 19 is: 0.863
> Kabsch RMSD of heavy atoms in res. A[2..38],for model 20 is: 0.724
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..38], is: 0.773
> Range of RMSD values to reference struct. is 0.674 to 0.904
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..48],for model 1 is: 1.863
> Kabsch RMSD of backb atoms in res. *[1..48],for model 2 is: 3.250
> Kabsch RMSD of backb atoms in res. *[1..48],for model 3 is: 2.787
> Kabsch RMSD of backb atoms in res. *[1..48],for model 4 is: 2.483
> Kabsch RMSD of backb atoms in res. *[1..48],for model 5 is: 1.578 (*)
> Kabsch RMSD of backb atoms in res. *[1..48],for model 6 is: 3.458
> Kabsch RMSD of backb atoms in res. *[1..48],for model 7 is: 3.089
> Kabsch RMSD of backb atoms in res. *[1..48],for model 8 is: 2.191
> Kabsch RMSD of backb atoms in res. *[1..48],for model 9 is: 4.135
> Kabsch RMSD of backb atoms in res. *[1..48],for model 10 is: 3.318
> Kabsch RMSD of backb atoms in res. *[1..48],for model 11 is: 2.269
> Kabsch RMSD of backb atoms in res. *[1..48],for model 12 is: 3.338
> Kabsch RMSD of backb atoms in res. *[1..48],for model 13 is: 3.234
> Kabsch RMSD of backb atoms in res. *[1..48],for model 14 is: 4.364
> Kabsch RMSD of backb atoms in res. *[1..48],for model 15 is: 1.667
> Kabsch RMSD of backb atoms in res. *[1..48],for model 16 is: 3.108
> Kabsch RMSD of backb atoms in res. *[1..48],for model 17 is: 3.638
> Kabsch RMSD of backb atoms in res. *[1..48],for model 18 is: 2.460
> Kabsch RMSD of backb atoms in res. *[1..48],for model 19 is: 3.630
> Kabsch RMSD of backb atoms in res. *[1..48],for model 20 is: 3.060
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..48], is: 2.946
> Range of RMSD values to reference struct. is 1.578 to 4.364
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 1 is: 2.401
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 2 is: 3.706
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 3 is: 3.210
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 4 is: 2.832
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 5 is: 2.175 (*)
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 6 is: 4.009
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 7 is: 3.628
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 8 is: 2.785
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 9 is: 4.834
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 10 is: 3.661
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 11 is: 2.732
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 12 is: 3.799
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 13 is: 3.691
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 14 is: 4.853
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 15 is: 2.451
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 16 is: 3.483
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 17 is: 3.996
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 18 is: 3.089
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 19 is: 4.014
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 20 is: 3.578
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..48], is: 3.446
> Range of RMSD values to reference struct. is 2.175 to 4.853
Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues
RMSD Values
all residues ordered residues selected residues
All backbone atoms 2.9 0.3 0.3
All heavy atoms 3.4 0.8 0.8
Contact Map (constraints list and 3D Coordinates)
JPEG image of Contact Map for Constraints
JPEG image of Contact Map for Coordinates
Output from PROCHECK
Ramachandran Plot for all models
Text summary of Ramachandran Plot
+----------<<< P R O C H E C K S U M M A R Y >>>----------+
| |
| SR384_NMR_em_bcr3_020.rin 0.0 740 residues |
| |
| Ramachandran plot: 98.6% core 1.4% allow 0.0% gener 0.0% disall |
| |
+| All Ramachandrans: 4 labelled residues (out of 740) |
| Chi1-chi2 plots: 0 labelled residues (out of 520) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
2 -0.87
3 -0.44
4 0.80
5 0.83
6 0.97
7 0.82
8 0.81
9 1.04
10 0.79
11 1.13
12 0.22
13 0.82
14 0.79
15 0.82
16 1.00
17 0.68
18 0.88
19 -0.27
20 0.72
21 -2.36
22 -0.29
23 -0.29
24 0.69
25 0.79
26 0.85
27 1.05
28 0.83
29 0.81
30 0.81
31 0.66
32 0.73
33 0.89
34 0.91
35 1.03
36 0.81
37 0.84
38 -0.56
#Reported_Model_Average 0.534
#Overall_Average_Reported 0.534
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 -0.78
3 -0.10
4 0.19
5 0.83
6 1.09
7 0.70
8 0.81
9 0.37
10 0.75
11 0.92
12 0.20
13 0.82
14 0.79
15 0.82
16 1.05
17 0.68
18 0.88
19 -0.27
20 0.72
21 -1.28
22 -0.37
23 -0.13
24 0.50
25 0.63
26 0.85
27 1.05
28 0.83
29 0.44
30 0.71
31 0.66
32 0.53
33 0.86
34 0.97
35 0.51
36 0.51
37 0.56
38 0.16
#Reported_Model_Average 0.499
#Overall_Average_Reported 0.499
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 0.81 0.93 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 -0.54 0.81 0.81
3 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
4 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
5 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
6 0.66 0.66 -0.50 -0.50 0.66 -0.50 0.56 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 0.56 0.66 0.66 -0.50 0.66 -0.50 0.66
7 -0.06 -0.59 -0.06 -0.59 -0.06 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.06 -0.59 -0.59 -0.59 -0.06 -0.06 -0.59
8 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
9 1.10 1.10 1.10 0.56 0.56 1.10 0.56 1.10 1.10 0.56 1.10 0.56 0.56 0.56 1.10 0.56 0.56 0.56 1.10 0.56
10 0.55 1.11 0.55 0.55 1.11 0.55 0.55 0.55 0.55 1.11 0.55 0.55 0.55 1.11 0.55 0.55 0.55 0.55 0.55 0.55
11 0.32 0.32 -0.02 0.32 0.32 0.32 -0.02 0.32 0.32 0.32 -0.02 0.32 0.32 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 -0.02
12 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
13 0.71 1.30 0.71 0.71 0.71 0.71 1.30 0.71 0.71 1.30 0.71 1.30 0.71 1.30 0.71 1.30 0.71 0.71 1.30 1.30
14 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 -0.02
15 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
16 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
17 -0.02 -0.02 0.44 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.44 0.44 0.44 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.44 -0.02
18 0.07 0.07 0.07 0.66 0.07 0.07 0.66 0.07 0.07 0.07 0.07 0.66 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.66
19 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02
20 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
21 -0.80 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
22 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 -0.54
23 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
24 0.62 0.62 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.60 0.60 0.62 0.60 0.60 0.60
25 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
26 0.09 0.62 0.62 0.09 0.09 0.09 0.62 0.62 0.09 0.62 0.62 0.09 0.09 -0.43 0.09 -0.43 0.62 -0.43 0.09 -0.43
27 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
28 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
29 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 -0.43 0.62 0.62 0.62 0.62 0.62 0.62 -0.43
30 -1.38 -0.32 0.16 0.16 0.16 -1.38 0.16 -1.38 -1.38 0.16 0.16 -0.32 0.16 -1.38 0.16 0.16 0.16 0.16 0.16 -0.32
31 0.62 0.29 0.29 0.62 0.62 0.29 0.29 0.62 0.62 0.29 0.29 0.29 0.62 0.62 0.29 0.62 0.62 0.29 0.29 0.29
32 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66
33 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30
34 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
35 0.62 0.62 0.62 0.62 -0.32 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.29 0.62 0.62 -0.32 0.62 -0.32 0.62 -0.32
36 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.62 0.09 0.09 0.09 0.09 -0.43 0.09 0.62 0.09 0.09 0.09
37 -0.88 0.86 -0.88 -0.88 -0.88 -0.55 -0.88 0.86 0.86 -0.88 -0.88 -0.88 -0.88 -0.88 0.86 -0.88 0.86 -0.88 -0.88 -0.55
38 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.30 0.16 0.16 -0.46 -0.46 -0.46 -0.46 0.16
#Reported_Model_Average 0.366 0.468 0.389 0.364 0.384 0.322 0.392 0.382 0.399 0.399 0.363 0.371 0.299 0.374 0.426 0.347 0.415 0.271 0.396 0.277
#Overall_Average_Reported 0.370
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 0.81 0.93 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 -0.54 0.81 0.81
3 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
4 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
5 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
6 0.66 0.66 -0.50 -0.50 0.66 -0.50 0.56 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 0.56 0.66 0.66 -0.50 0.66 -0.50 0.66
7 -0.06 -0.59 -0.06 -0.59 -0.06 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.06 -0.59 -0.59 -0.59 -0.06 -0.06 -0.59
8 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
9 1.10 1.10 1.10 0.56 0.56 1.10 0.56 1.10 1.10 0.56 1.10 0.56 0.56 0.56 1.10 0.56 0.56 0.56 1.10 0.56
10 0.55 1.11 0.55 0.55 1.11 0.55 0.55 0.55 0.55 1.11 0.55 0.55 0.55 1.11 0.55 0.55 0.55 0.55 0.55 0.55
11 0.32 0.32 -0.02 0.32 0.32 0.32 -0.02 0.32 0.32 0.32 -0.02 0.32 0.32 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 -0.02
12 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
13 0.71 1.30 0.71 0.71 0.71 0.71 1.30 0.71 0.71 1.30 0.71 1.30 0.71 1.30 0.71 1.30 0.71 0.71 1.30 1.30
14 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 -0.02
15 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
16 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
17 -0.02 -0.02 0.44 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.44 0.44 0.44 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.44 -0.02
18 0.07 0.07 0.07 0.66 0.07 0.07 0.66 0.07 0.07 0.07 0.07 0.66 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.66
19 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02
20 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
21 -0.80 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
22 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81 -0.54
23 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
24 0.62 0.62 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.60 0.60 0.62 0.60 0.60 0.60
25 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
26 0.09 0.62 0.62 0.09 0.09 0.09 0.62 0.62 0.09 0.62 0.62 0.09 0.09 -0.43 0.09 -0.43 0.62 -0.43 0.09 -0.43
27 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
28 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
29 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 -0.43 0.62 0.62 0.62 0.62 0.62 0.62 -0.43
30 -1.38 -0.32 0.16 0.16 0.16 -1.38 0.16 -1.38 -1.38 0.16 0.16 -0.32 0.16 -1.38 0.16 0.16 0.16 0.16 0.16 -0.32
31 0.62 0.29 0.29 0.62 0.62 0.29 0.29 0.62 0.62 0.29 0.29 0.29 0.62 0.62 0.29 0.62 0.62 0.29 0.29 0.29
32 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66
33 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30
34 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
35 0.62 0.62 0.62 0.62 -0.32 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.29 0.62 0.62 -0.32 0.62 -0.32 0.62 -0.32
36 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.62 0.09 0.09 0.09 0.09 -0.43 0.09 0.62 0.09 0.09 0.09
37 -0.88 0.86 -0.88 -0.88 -0.88 -0.55 -0.88 0.86 0.86 -0.88 -0.88 -0.88 -0.88 -0.88 0.86 -0.88 0.86 -0.88 -0.88 -0.55
38 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.30 0.16 0.16 -0.46 -0.46 -0.46 -0.46 0.16
#Reported_Model_Average 0.366 0.468 0.389 0.364 0.384 0.322 0.392 0.382 0.399 0.399 0.363 0.371 0.299 0.374 0.426 0.347 0.415 0.271 0.396 0.277
#Overall_Average_Reported 0.370
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 1 2 1 1 2 0 2 4 0 1 2 2 3 1 2 4 2 2 0 4
3.000 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0
4.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
5.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6.000 0 2 0 1 1 1 3 4 1 1 3 3 5 2 0 3 1 1 1 4
7.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
8.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 3 0 0 1 0 1 0 0 1 0 0 2 2 0 1 0 0 0 2 0
10.000 0 0 0 1 0 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 1 0 0 0 0 0 1 0 0 2 0 1 1 2 0 2 0 0 0 1
13.000 5 1 1 2 1 2 1 2 3 1 2 3 2 2 3 1 1 0 3 0
14.000 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0
15.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
16.000 2 2 0 0 1 0 1 3 3 2 1 2 1 3 1 3 2 0 0 1
17.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
18.000 0 1 0 0 0 0 0 0 0 1 3 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 1 0 0 0 0
22.000 1 2 0 0 1 0 0 2 2 1 0 0 1 0 0 0 2 0 0 0
23.000 0 0 1 1 0 0 1 0 0 1 0 2 2 1 2 1 0 0 2 1
24.000 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 1 1 1 1 1 1 1 1 1 2 1 3 2 1 2 1 0 0 2 1
27.000 2 1 1 1 1 1 2 1 0 1 0 1 2 1 1 1 1 0 1 1
28.000 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
29.000 0 0 0 1 0 0 0 1 1 1 0 0 0 1 0 0 1 0 1 0
30.000 1 1 1 0 0 1 0 1 1 2 1 0 2 1 1 1 0 1 1 1
31.000 0 0 0 1 1 1 0 1 1 1 1 1 2 0 0 0 2 1 1 1
32.000 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
33.000 0 1 0 1 1 0 1 1 1 1 0 0 0 2 0 0 1 1 1 0
34.000 2 3 1 1 1 2 1 2 2 4 2 1 3 0 2 1 1 2 1 2
35.000 0 1 0 2 2 1 1 1 1 1 2 2 0 0 0 1 2 2 1 2
36.000 0 0 0 1 2 0 1 0 0 1 0 0 0 0 0 1 0 2 1 1
37.000 1 3 2 1 1 0 0 1 0 1 1 0 0 0 2 1 2 0 0 0
38.000 1 1 0 2 1 1 1 1 2 1 1 1 1 1 1 0 0 1 0 2
#Reported_Model_Average 0.595 0.649 0.243 0.514 0.514 0.378 0.514 0.784 0.568 0.757 0.649 0.676 0.838 0.514 0.486 0.595 0.486 0.405 0.514 0.649
#Overall_Average_Reported 0.566
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 13 LEU 1HD2 :A 9 ARG NH1 : -0.642: 54
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.622: 54
: 786:A 9 ARG O :A 13 LEU HG : -0.537: 42
: 786:A 16 LYS 2HE :A 12 GLU 1HG : -0.423: 52
: 786:A 13 LEU 1HD2 :A 9 ARG CZ : -0.417: 54
: 786:A 16 LYS 1HD :A 13 LEU 3HD2 : -0.406: 54
: 786:A 30 GLN O :A 34 ARG 2HG : -0.556: 62
: 786:A 38 LEU HG :A 34 ARG O : -0.496: 31
: 786:A 43 SER 2HB :A 48 GLU 2HB : -0.509: 72
: 786:A 27 LYS 2HG :A 22 ILE 1HG1 : -0.488: 66
: 786:A 24 GLU HA :A 27 LYS 2HD : -0.476: 52
: 786:A 37 TYR HD2 :A 2 ILE 3HD1 : -0.401: 62
#sum2 ::15.27 clashscore : 2.61 clashscore B<40
#summary::786 atoms:383 atoms B<40:87763 potential dots:5485.0 A^2:12 bumps:1 bumps B<40:232.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 35 GLN O :A 39 LYS 2HD : -0.632: 61
: 786:A 16 LYS 2HB :A 22 ILE HB : -0.549: 23
: 786:A 22 ILE HB :A 16 LYS CB : -0.416: 23
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.524: 74
: 786:A 33 LEU 2HD2 :A 6 LYS 2HB : -0.481: 72
: 786:A 37 TYR HA :A 2 ILE CG2 : -0.436: 54
: 786:A 37 TYR O :A 41 PHE 1HB : -0.435: 72
: 786:A 38 LEU HG :A 34 ARG O : -0.431: 53
: 786:A 2 ILE CG1 :A 6 LYS 1HB : -0.428: 61
: 786:A 30 GLN O :A 34 ARG 2HG : -0.414: 65
: 786:A 37 TYR 2HB :A 34 ARG O : -0.413: 72
: 786:A 47 LEU N :A 47 LEU 3HD2 : -0.428: 23
: 786:A 24 GLU HA :A 27 LYS 2HD : -0.421: 74
: 786:A 18 LYS NZ :A 15 ALA HA : -0.402: 34
#sum2 ::17.81 clashscore : 9.95 clashscore B<40
#summary::786 atoms:402 atoms B<40:87727 potential dots:5483.0 A^2:14 bumps:4 bumps B<40:231.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 37 TYR O :A 41 PHE 1HB : -0.564: 44
: 786:A 37 TYR HA :A 2 ILE CG2 : -0.402: 71
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.517: 74
: 786:A 27 LYS 2HG :A 23 THR O : -0.497: 54
: 786:A 30 GLN O :A 34 ARG 2HG : -0.422: 62
#sum2 ::6.36 clashscore : 0.00 clashscore B<40
#summary::786 atoms:371 atoms B<40:87822 potential dots:5489.0 A^2:5 bumps:0 bumps B<40:252 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 39 LYS 1HE :A 36 GLU HA : -0.601: 5
: 786:A 39 LYS 2HG :A 35 GLN O : -0.479: 14
: 786:A 31 GLN O :A 35 GLN 1HG : -0.416: 25
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.542: 34
: 786:A 9 ARG O :A 13 LEU HG : -0.417: 31
: 786:A 29 GLU O :A 33 LEU HG : -0.502: 41
: 786:A 38 LEU HG :A 34 ARG O : -0.470: 62
: 786:A 38 LEU HA :A 41 PHE 2HB : -0.415: 31
: 786:A 2 ILE 1HG2 :A 37 TYR HA : -0.452: 33
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.444: 31
: 786:A 27 LYS 2HG :A 23 THR O : -0.441: 64
#sum2 ::13.99 clashscore : 18.69 clashscore B<40
#summary::786 atoms:428 atoms B<40:87636 potential dots:5477.0 A^2:11 bumps:8 bumps B<40:254.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.574: 41
: 786:A 24 GLU HA :A 27 LYS 2HD : -0.549: 12
: 786:A 35 GLN OE1 :A 31 GLN 1HG : -0.533: 44
: 786:A 35 GLN O :A 39 LYS 1HG : -0.506: 65
: 786:A 38 LEU HG :A 34 ARG O : -0.490: 33
: 786:A 36 GLU 1HG :A 32 LYS O : -0.456: 72
: 786:A 33 LEU O :A 36 GLU 1HB : -0.434: 34
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.442: 64
: 786:A 2 ILE 1HG2 :A 37 TYR HA : -0.435: 62
: 786:A 16 LYS 2HB :A 22 ILE HB : -0.426: 60
#sum2 ::12.72 clashscore : 7.25 clashscore B<40
#summary::786 atoms:414 atoms B<40:87700 potential dots:5481.0 A^2:10 bumps:3 bumps B<40:269.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 24 GLU HA :A 27 LYS 2HD : -0.603: 61
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.570: 75
: 786:A 9 ARG CZ :A 13 LEU 1HD2 : -0.484: 75
: 786:A 38 LEU HG :A 34 ARG O : -0.473: 71
: 786:A 30 GLN O :A 34 ARG 2HG : -0.440: 55
: 786:A 31 GLN O :A 35 GLN 1HG : -0.448: 23
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.443: 32
: 786:A 47 LEU N :A 47 LEU 3HD2 : -0.432: 34
: 786:A 47 LEU 3HD2 :A 47 LEU H : -0.422: 34
#sum2 ::11.45 clashscore : 10.67 clashscore B<40
#summary::786 atoms:375 atoms B<40:87686 potential dots:5480.0 A^2:9 bumps:4 bumps B<40:233 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.584: 52
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.522: 73
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.437: 72
: 786:A 24 GLU HA :A 27 LYS 2HD : -0.552: 34
: 786:A 27 LYS 2HG :A 23 THR O : -0.409: 32
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.535: 63
: 786:A 16 LYS 1HE :A 12 GLU 2HG : -0.511: 63
: 786:A 47 LEU N :A 47 LEU 3HD2 : -0.459: 21
: 786:A 47 LEU 3HD2 :A 47 LEU H : -0.458: 21
: 786:A 35 GLN O :A 39 LYS 1HG : -0.454: 32
: 786:A 38 LEU HG :A 34 ARG O : -0.447: 41
: 786:A 33 LEU O :A 36 GLU 1HB : -0.405: 43
#sum2 ::15.27 clashscore : 13.55 clashscore B<40
#summary::786 atoms:369 atoms B<40:87758 potential dots:5485.0 A^2:12 bumps:5 bumps B<40:222.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 16 LYS 2HB :A 22 ILE HB : -0.719: 63
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.542: 61
: 786:A 22 ILE HB :A 16 LYS CB : -0.534: 63
: 786:A 16 LYS 1HD :A 13 LEU 3HD2 : -0.500: 61
: 786:A 38 LEU HG :A 34 ARG O : -0.544: 64
: 786:A 30 GLN O :A 34 ARG 2HG : -0.526: 51
: 786:A 2 ILE 2HG1 :A 6 LYS CB : -0.542: 75
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.503: 75
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.478: 54
: 786:A 2 ILE 3HD1 :A 37 TYR HD1 : -0.428: 54
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.401: 42
: 786:A 31 GLN 2HG :A 27 LYS O : -0.492: 73
: 786:A 39 LYS 2HG :A 35 GLN O : -0.434: 75
: 786:A 47 LEU N :A 47 LEU 2HD1 : -0.433: 72
: 786:A 29 GLU O :A 33 LEU HG : -0.416: 62
: 786:A 7 ILE 2HG1 :A 3 SER O : -0.402: 60
#sum2 ::20.36 clashscore : 0.00 clashscore B<40
#summary::786 atoms:405 atoms B<40:87923 potential dots:5495.0 A^2:16 bumps:0 bumps B<40:229.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 38 LEU HA :A 41 PHE 2HB : -0.558: 53
: 786:A 30 GLN O :A 34 ARG 2HG : -0.524: 72
: 786:A 38 LEU HG :A 34 ARG O : -0.446: 52
: 786:A 16 LYS 1HD :A 13 LEU 3HD2 : -0.518: 60
: 786:A 16 LYS 2HB :A 22 ILE HB : -0.492: 73
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.467: 60
: 786:A 9 ARG CZ :A 13 LEU 1HD2 : -0.419: 60
: 786:A 22 ILE HB :A 16 LYS CB : -0.414: 73
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.513: 61
: 786:A 29 GLU O :A 33 LEU HG : -0.503: 73
: 786:A 31 GLN O :A 35 GLN 1HG : -0.460: 43
#sum2 ::13.99 clashscore : 0.00 clashscore B<40
#summary::786 atoms:384 atoms B<40:87798 potential dots:5487.0 A^2:11 bumps:0 bumps B<40:220 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 1 MET SD :A 1 MET N : -0.629: 51
: 786:A 48 GLU 1HB :A 45 MET HA : -0.628: 70
: 786:A 31 GLN O :A 35 GLN 1HG : -0.562: 73
: 786:A 16 LYS 1HE :A 12 GLU 2HG : -0.559: 41
: 786:A 16 LYS 2HG :A 12 GLU O : -0.476: 41
: 786:A 2 ILE HB :A 36 GLU 2HB : -0.547: 71
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.545: 72
: 786:A 23 THR OG1 :A 26 GLU 1HG : -0.459: 34
: 786:A 47 LEU 2HB :A 46 LYS O : -0.508: 23
: 786:A 30 GLN 1HG :A 34 ARG CZ : -0.485: 65
: 786:A 37 TYR 2HB :A 34 ARG HA : -0.470: 75
: 786:A 34 ARG NE :A 30 GLN 1HG : -0.433: 65
: 786:A 38 LEU HG :A 34 ARG O : -0.408: 22
: 786:A 42 ARG 1HG :A 41 PHE HD2 : -0.484: 21
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.481: 42
: 786:A 29 GLU O :A 33 LEU HG : -0.479: 34
: 786:A 27 LYS 2HG :A 22 ILE 1HG1 : -0.470: 3
: 786:A 14 ALA O :A 18 LYS 2HG : -0.437: 55
#sum2 ::22.90 clashscore : 15.38 clashscore B<40
#summary::786 atoms:390 atoms B<40:87735 potential dots:5483.0 A^2:18 bumps:6 bumps B<40:213.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.643: 72
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.528: 60
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.512: 52
: 786:A 37 TYR O :A 41 PHE 1HB : -0.511: 52
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.504: 74
: 786:A 16 LYS 1HD :A 13 LEU 3HD2 : -0.435: 45
: 786:A 35 GLN O :A 39 LYS 1HG : -0.500: 74
: 786:A 31 GLN O :A 35 GLN 1HG : -0.404: 4
: 786:A 18 LYS NZ :A 18 LYS 2HB : -0.496: 62
: 786:A 14 ALA O :A 18 LYS 2HG : -0.472: 72
: 786:A 47 LEU 3HD2 :A 47 LEU H : -0.493: 32
: 786:A 28 ALA O :A 32 LYS 2HG : -0.443: 34
: 786:A 38 LEU HG :A 34 ARG O : -0.439: 74
: 786:A 30 GLN O :A 34 ARG 2HG : -0.427: 63
#sum2 ::17.81 clashscore : 7.65 clashscore B<40
#summary::786 atoms:392 atoms B<40:87740 potential dots:5484.0 A^2:14 bumps:3 bumps B<40:209.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.585: 62
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.515: 71
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.433: 44
: 786:A 9 ARG O :A 13 LEU HG : -0.531: 75
: 786:A 9 ARG 1HH2 :A 26 GLU CD : -0.504: 52
: 786:A 16 LYS 1HD :A 13 LEU 3HD2 : -0.504: 73
: 786:A 16 LYS 1HE :A 12 GLU 1HG : -0.495: 35
: 786:A 27 LYS 2HG :A 23 THR O : -0.494: 63
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.487: 73
: 786:A 23 THR OG1 :A 26 GLU 1HG : -0.461: 71
: 786:A 38 LEU HG :A 34 ARG O : -0.475: 71
: 786:A 31 GLN O :A 35 GLN 1HG : -0.433: 44
: 786:A 39 LYS 1HG :A 35 GLN O : -0.401: 31
#sum2 ::16.54 clashscore : 4.81 clashscore B<40
#summary::786 atoms:416 atoms B<40:87805 potential dots:5488.0 A^2:13 bumps:2 bumps B<40:205.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.688: 55
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.576: 71
: 786:A 31 GLN 1HG :A 27 LYS O : -0.553: 74
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.514: 41
: 786:A 30 GLN 1HG :A 34 ARG 1HD : -0.511: 63
: 786:A 27 LYS 2HG :A 23 THR O : -0.496: 74
: 786:A 30 GLN O :A 34 ARG 2HG : -0.489: 53
: 786:A 9 ARG O :A 13 LEU HG : -0.488: 73
: 786:A 2 ILE 2HG1 :A 6 LYS CB : -0.445: 41
: 786:A 6 LYS O :A 9 ARG 2HB : -0.443: 24
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.417: 24
: 786:A 26 GLU 2HG :A 23 THR OG1 : -0.411: 61
: 786:A 34 ARG 2HD :A 31 GLN HA : -0.410: 51
: 786:A 41 PHE 1HB :A 38 LEU 2HB : -0.519: 31
: 786:A 41 PHE O :A 42 ARG 1HB : -0.405: 41
: 786:A 16 LYS 2HG :A 12 GLU O : -0.440: 53
: 786:A 46 LYS N :A 46 LYS 1HD : -0.440: 65
: 786:A 17 ALA HA :A 22 ILE CG2 : -0.439: 72
#sum2 ::22.90 clashscore : 9.20 clashscore B<40
#summary::786 atoms:326 atoms B<40:87690 potential dots:5481.0 A^2:18 bumps:3 bumps B<40:191.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 38 LEU 1HD1 :A 43 SER 1HB : -0.642: 64
: 786:A 33 LEU 2HD1 :A 30 GLN HA : -0.547: 52
: 786:A 29 GLU O :A 33 LEU HG : -0.440: 13
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.544: 71
: 786:A 12 GLU 2HG :A 16 LYS 1HD : -0.503: 64
: 786:A 16 LYS 2HG :A 12 GLU O : -0.494: 13
: 786:A 16 LYS 2HD :A 13 LEU 3HD2 : -0.438: 71
: 786:A 48 GLU N :A 47 LEU 3HD1 : -0.528: 54
: 786:A 39 LYS 2HE :A 39 LYS HA : -0.495: 50
: 786:A 27 LYS 2HG :A 23 THR O : -0.438: 64
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.435: 73
: 786:A 3 SER H :A 6 LYS 1HB : -0.417: 33
#sum2 ::15.27 clashscore : 7.77 clashscore B<40
#summary::786 atoms:386 atoms B<40:87853 potential dots:5491.0 A^2:12 bumps:3 bumps B<40:227.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.567: 72
: 786:A 16 LYS 1HD :A 13 LEU 3HD2 : -0.442: 72
: 786:A 9 ARG O :A 13 LEU HG : -0.438: 76
: 786:A 27 LYS 2HG :A 23 THR O : -0.426: 65
: 786:A 26 GLU 2HG :A 23 THR OG1 : -0.408: 31
: 786:A 38 LEU HG :A 34 ARG O : -0.495: 20
: 786:A 30 GLN O :A 34 ARG 2HG : -0.463: 72
: 786:A 2 ILE 1HG2 :A 37 TYR HA : -0.488: 41
: 786:A 37 TYR HA :A 2 ILE CG2 : -0.404: 41
: 786:A 48 GLU 2HG :A 46 LYS 1HD : -0.416: 63
#sum2 ::12.72 clashscore : 5.06 clashscore B<40
#summary::786 atoms:395 atoms B<40:87660 potential dots:5479.0 A^2:10 bumps:2 bumps B<40:261.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.614: 50
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.501: 54
: 786:A 2 ILE 2HG1 :A 6 LYS CB : -0.410: 54
: 786:A 37 TYR HD1 :A 2 ILE 3HD1 : -0.401: 71
: 786:A 30 GLN O :A 34 ARG 2HG : -0.589: 22
: 786:A 1 MET SD :A 1 MET N : -0.543: 12
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.541: 41
: 786:A 35 GLN O :A 39 LYS 1HG : -0.516: 15
: 786:A 39 LYS 1HG :A 36 GLU HA : -0.421: 24
: 786:A 45 MET CE :A 45 MET HA : -0.455: 73
: 786:A 27 LYS 2HG :A 23 THR O : -0.436: 53
: 786:A 16 LYS 1HD :A 12 GLU 1HG : -0.426: 73
: 786:A 16 LYS 2HG :A 12 GLU O : -0.424: 61
: 786:A 21 VAL O :A 16 LYS NZ : -0.413: 31
#sum2 ::17.81 clashscore : 13.02 clashscore B<40
#summary::786 atoms:384 atoms B<40:87805 potential dots:5488.0 A^2:14 bumps:5 bumps B<40:225.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 16 LYS 2HB :A 22 ILE HB : -0.587: 70
: 786:A 16 LYS 1HD :A 13 LEU 3HD2 : -0.534: 74
: 786:A 27 LYS 2HG :A 22 ILE 1HG1 : -0.493: 75
: 786:A 29 GLU O :A 33 LEU HG : -0.559: 33
: 786:A 45 MET N :A 45 MET SD : -0.533: 33
: 786:A 40 GLY 2HA :A 45 MET 1HE : -0.461: 65
: 786:A 31 GLN O :A 35 GLN 1HG : -0.523: 71
: 786:A 35 GLN O :A 39 LYS 1HG : -0.516: 62
: 786:A 34 ARG HE :A 31 GLN HA : -0.435: 52
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.452: 52
: 786:A 37 TYR O :A 41 PHE 1HB : -0.437: 15
: 786:A 2 ILE 1HG2 :A 37 TYR HA : -0.419: 53
#sum2 ::15.27 clashscore : 7.21 clashscore B<40
#summary::786 atoms:416 atoms B<40:87928 potential dots:5496.0 A^2:12 bumps:3 bumps B<40:211 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 31 GLN O :A 35 GLN 1HG : -0.562: 33
: 786:A 35 GLN O :A 39 LYS 1HG : -0.479: 64
: 786:A 30 GLN 2HE2 :A 34 ARG NH1 : -0.510: 42
: 786:A 38 LEU HG :A 34 ARG O : -0.436: 72
: 786:A 33 LEU O :A 36 GLU 1HB : -0.416: 63
: 786:A 3 SER N :A 2 ILE 2HG1 : -0.406: 60
: 786:A 2 ILE HB :A 36 GLU C : -0.403: 15
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.402: 55
#sum2 ::10.18 clashscore : 5.17 clashscore B<40
#summary::786 atoms:387 atoms B<40:87654 potential dots:5478.0 A^2:8 bumps:2 bumps B<40:251.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.585: 54
: 786:A 27 LYS 2HG :A 23 THR O : -0.511: 42
: 786:A 9 ARG O :A 13 LEU HG : -0.485: 26
: 786:A 23 THR OG1 :A 26 GLU 1HG : -0.441: 33
: 786:A 13 LEU 1HD2 :A 9 ARG HE : -0.437: 53
: 786:A 46 LYS 1HE :A 46 LYS HA : -0.514: 64
: 786:A 29 GLU O :A 33 LEU HG : -0.490: 25
: 786:A 30 GLN O :A 34 ARG 2HG : -0.483: 41
: 786:A 31 GLN O :A 35 GLN 1HG : -0.481: 60
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.474: 13
: 786:A 36 GLU HA :A 39 LYS 2HZ : -0.413: 64
#sum2 ::13.99 clashscore : 9.78 clashscore B<40
#summary::786 atoms:409 atoms B<40:87678 potential dots:5480.0 A^2:11 bumps:4 bumps B<40:204.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 786:A 2 ILE HB :A 36 GLU 2HB : -0.619: 75
: 786:A 6 LYS 1HD :A 2 ILE HA : -0.590: 52
: 786:A 6 LYS 1HB :A 2 ILE 2HG1 : -0.520: 70
: 786:A 6 LYS O :A 10 ILE 2HG1 : -0.410: 41
: 786:A 2 ILE 2HG1 :A 6 LYS CB : -0.402: 70
: 786:A 24 GLU HA :A 27 LYS 1HD : -0.526: 24
: 786:A 38 LEU HG :A 34 ARG O : -0.515: 61
: 786:A 38 LEU HA :A 41 PHE 2HB : -0.441: 73
: 786:A 30 GLN O :A 34 ARG 2HG : -0.420: 54
: 786:A 31 GLN O :A 35 GLN 1HG : -0.496: 52
: 786:A 35 GLN O :A 39 LYS 1HG : -0.493: 54
: 786:A 16 LYS 1HE :A 12 GLU 2HG : -0.473: 63
: 786:A 23 THR OG1 :A 26 GLU 2HG : -0.400: 31
#sum2 ::16.54 clashscore : 4.81 clashscore B<40
#summary::786 atoms:416 atoms B<40:87681 potential dots:5480.0 A^2:13 bumps:2 bumps B<40:223.3 score
Output from PDB validation software
Summary from PDB validation
May. 10, 18:09:08 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.
Chain Atom Res Seq Chain Atom Res Seq Mol_ID Distance
-------------------------------------------------------------------------
A HA GLU 36 - A 3HZ LYS 39 13 Dist = 1.52
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 0.009 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 0.5 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
3.2 SER A 44 9 N - CA - C 114.4 111.2
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 4 1HD2
1 A ASN 4 2HD2
1 A ASN 11 1HD2
1 A ASN 11 2HD2
1 A GLN 30 1HE2
1 A GLN 30 2HE2
1 A GLN 31 1HE2
1 A GLN 31 2HE2
1 A GLN 35 1HE2
1 A GLN 35 2HE2
2 A ASN 4 1HD2
2 A ASN 4 2HD2
2 A ASN 11 1HD2
2 A ASN 11 2HD2
2 A GLN 30 1HE2
2 A GLN 30 2HE2
2 A GLN 31 1HE2
2 A GLN 31 2HE2
2 A GLN 35 1HE2
2 A GLN 35 2HE2
3 A ASN 4 1HD2
3 A ASN 4 2HD2
3 A ASN 11 1HD2
3 A ASN 11 2HD2
3 A GLN 30 1HE2
3 A GLN 30 2HE2
3 A GLN 31 1HE2
3 A GLN 31 2HE2
3 A GLN 35 1HE2
3 A GLN 35 2HE2
4 A ASN 4 1HD2
4 A ASN 4 2HD2
4 A ASN 11 1HD2
4 A ASN 11 2HD2
4 A GLN 30 1HE2
4 A GLN 30 2HE2
4 A GLN 31 1HE2
4 A GLN 31 2HE2
4 A GLN 35 1HE2
4 A GLN 35 2HE2
5 A ASN 4 1HD2
5 A ASN 4 2HD2
5 A ASN 11 1HD2
5 A ASN 11 2HD2
5 A GLN 30 1HE2
5 A GLN 30 2HE2
5 A GLN 31 1HE2
5 A GLN 31 2HE2
5 A GLN 35 1HE2
5 A GLN 35 2HE2
6 A ASN 4 1HD2
6 A ASN 4 2HD2
6 A ASN 11 1HD2
6 A ASN 11 2HD2
6 A GLN 30 1HE2
6 A GLN 30 2HE2
6 A GLN 31 1HE2
6 A GLN 31 2HE2
6 A GLN 35 1HE2
6 A GLN 35 2HE2
7 A ASN 4 1HD2
7 A ASN 4 2HD2
7 A ASN 11 1HD2
7 A ASN 11 2HD2
7 A GLN 30 1HE2
7 A GLN 30 2HE2
7 A GLN 31 1HE2
7 A GLN 31 2HE2
7 A GLN 35 1HE2
7 A GLN 35 2HE2
8 A ASN 4 1HD2
8 A ASN 4 2HD2
8 A ASN 11 1HD2
8 A ASN 11 2HD2
8 A GLN 30 1HE2
8 A GLN 30 2HE2
8 A GLN 31 1HE2
8 A GLN 31 2HE2
8 A GLN 35 1HE2
8 A GLN 35 2HE2
9 A ASN 4 1HD2
9 A ASN 4 2HD2
9 A ASN 11 1HD2
9 A ASN 11 2HD2
9 A GLN 30 1HE2
9 A GLN 30 2HE2
9 A GLN 31 1HE2
9 A GLN 31 2HE2
9 A GLN 35 1HE2
9 A GLN 35 2HE2
10 A ASN 4 1HD2
10 A ASN 4 2HD2
10 A ASN 11 1HD2
10 A ASN 11 2HD2
10 A GLN 30 1HE2
10 A GLN 30 2HE2
10 A GLN 31 1HE2
10 A GLN 31 2HE2
10 A GLN 35 1HE2
10 A GLN 35 2HE2
11 A ASN 4 1HD2
11 A ASN 4 2HD2
11 A ASN 11 1HD2
11 A ASN 11 2HD2
11 A GLN 30 1HE2
11 A GLN 30 2HE2
11 A GLN 31 1HE2
11 A GLN 31 2HE2
11 A GLN 35 1HE2
11 A GLN 35 2HE2
12 A ASN 4 1HD2
12 A ASN 4 2HD2
12 A ASN 11 1HD2
12 A ASN 11 2HD2
12 A GLN 30 1HE2
12 A GLN 30 2HE2
12 A GLN 31 1HE2
12 A GLN 31 2HE2
12 A GLN 35 1HE2
12 A GLN 35 2HE2
13 A ASN 4 1HD2
13 A ASN 4 2HD2
13 A ASN 11 1HD2
13 A ASN 11 2HD2
13 A GLN 30 1HE2
13 A GLN 30 2HE2
13 A GLN 31 1HE2
13 A GLN 31 2HE2
13 A GLN 35 1HE2
13 A GLN 35 2HE2
14 A ASN 4 1HD2
14 A ASN 4 2HD2
14 A ASN 11 1HD2
14 A ASN 11 2HD2
14 A GLN 30 1HE2
14 A GLN 30 2HE2
14 A GLN 31 1HE2
14 A GLN 31 2HE2
14 A GLN 35 1HE2
14 A GLN 35 2HE2
15 A ASN 4 1HD2
15 A ASN 4 2HD2
15 A ASN 11 1HD2
15 A ASN 11 2HD2
15 A GLN 30 1HE2
15 A GLN 30 2HE2
15 A GLN 31 1HE2
15 A GLN 31 2HE2
15 A GLN 35 1HE2
15 A GLN 35 2HE2
16 A ASN 4 1HD2
16 A ASN 4 2HD2
16 A ASN 11 1HD2
16 A ASN 11 2HD2
16 A GLN 30 1HE2
16 A GLN 30 2HE2
16 A GLN 31 1HE2
16 A GLN 31 2HE2
16 A GLN 35 1HE2
16 A GLN 35 2HE2
17 A ASN 4 1HD2
17 A ASN 4 2HD2
17 A ASN 11 1HD2
17 A ASN 11 2HD2
17 A GLN 30 1HE2
17 A GLN 30 2HE2
17 A GLN 31 1HE2
17 A GLN 31 2HE2
17 A GLN 35 1HE2
17 A GLN 35 2HE2
18 A ASN 4 1HD2
18 A ASN 4 2HD2
18 A ASN 11 1HD2
18 A ASN 11 2HD2
18 A GLN 30 1HE2
18 A GLN 30 2HE2
18 A GLN 31 1HE2
18 A GLN 31 2HE2
18 A GLN 35 1HE2
18 A GLN 35 2HE2
19 A ASN 4 1HD2
19 A ASN 4 2HD2
19 A ASN 11 1HD2
19 A ASN 11 2HD2
19 A GLN 30 1HE2
19 A GLN 30 2HE2
19 A GLN 31 1HE2
19 A GLN 31 2HE2
19 A GLN 35 1HE2
19 A GLN 35 2HE2
20 A ASN 4 1HD2
20 A ASN 4 2HD2
20 A ASN 11 1HD2
20 A ASN 11 2HD2
20 A GLN 30 1HE2
20 A GLN 30 2HE2
20 A GLN 31 1HE2
20 A GLN 31 2HE2
20 A GLN 35 1HE2
20 A GLN 35 2HE2
OTHER IMPORTANT ISSUES
==> The following residues are missing:
(Note: The SEQ number starts from 1 for each chain according to SEQRES
sequence record.)
RES MOD#C SEQ
MET( 1 A -53 )
ILE( 1 A -52 )
SER( 1 A -51 )
ASN( 1 A -50 )
ALA( 1 A -49 )
LYS( 1 A -48 )
ILE( 1 A -47 )
ALA( 1 A -46 )
ARG( 1 A -45 )
ILE( 1 A -44 )
ASN( 1 A -43 )
GLU( 1 A -42 )
LEU( 1 A -41 )
ALA( 1 A -40 )
ALA( 1 A -39 )
LYS( 1 A -38 )
ALA( 1 A -37 )
LYS( 1 A -36 )
ALA( 1 A -35 )
GLY( 1 A -34 )
VAL( 1 A -33 )
ILE( 1 A -32 )
THR( 1 A -31 )
GLU( 1 A -30 )
GLU( 1 A -29 )
GLU( 1 A -28 )
LYS( 1 A -27 )
ALA( 1 A -26 )
GLU( 1 A -25 )
GLN( 1 A -24 )
GLN( 1 A -23 )
LYS( 1 A -22 )
LEU( 1 A -21 )
ARG( 1 A -20 )
GLN( 1 A -19 )
GLU( 1 A -18 )
TYR( 1 A -17 )
LEU( 1 A -16 )
LYS( 1 A -15 )
GLY( 1 A -14 )
PHE( 1 A -13 )
ARG( 1 A -12 )
SER( 1 A -11 )
SER( 1 A -10 )
MET( 1 A -9 )
LYS( 1 A -8 )
LEU( 1 A -7 )
GLU( 1 A -6 )
HIS( 1 A -5 )
HIS( 1 A -4 )
HIS( 1 A -3 )
HIS( 1 A -2 )
HIS( 1 A -1 )
HIS( 1 A 0 )
MET( 2 A -53 )
ILE( 2 A -52 )
SER( 2 A -51 )
ASN( 2 A -50 )
ALA( 2 A -49 )
LYS( 2 A -48 )
ILE( 2 A -47 )
ALA( 2 A -46 )
ARG( 2 A -45 )
ILE( 2 A -44 )
ASN( 2 A -43 )
GLU( 2 A -42 )
LEU( 2 A -41 )
ALA( 2 A -40 )
ALA( 2 A -39 )
LYS( 2 A -38 )
ALA( 2 A -37 )
LYS( 2 A -36 )
ALA( 2 A -35 )
GLY( 2 A -34 )
VAL( 2 A -33 )
ILE( 2 A -32 )
THR( 2 A -31 )
GLU( 2 A -30 )
GLU( 2 A -29 )
GLU( 2 A -28 )
LYS( 2 A -27 )
ALA( 2 A -26 )
GLU( 2 A -25 )
GLN( 2 A -24 )
GLN( 2 A -23 )
LYS( 2 A -22 )
LEU( 2 A -21 )
ARG( 2 A -20 )
GLN( 2 A -19 )
GLU( 2 A -18 )
TYR( 2 A -17 )
LEU( 2 A -16 )
LYS( 2 A -15 )
GLY( 2 A -14 )
PHE( 2 A -13 )
ARG( 2 A -12 )
SER( 2 A -11 )
SER( 2 A -10 )
MET( 2 A -9 )
LYS( 2 A -8 )
LEU( 2 A -7 )
GLU( 2 A -6 )
HIS( 2 A -5 )
HIS( 2 A -4 )
HIS( 2 A -3 )
HIS( 2 A -2 )
HIS( 2 A -1 )
HIS( 2 A 0 )
MET( 3 A -53 )
ILE( 3 A -52 )
SER( 3 A -51 )
ASN( 3 A -50 )
ALA( 3 A -49 )
LYS( 3 A -48 )
ILE( 3 A -47 )
ALA( 3 A -46 )
ARG( 3 A -45 )
ILE( 3 A -44 )
ASN( 3 A -43 )
GLU( 3 A -42 )
LEU( 3 A -41 )
ALA( 3 A -40 )
ALA( 3 A -39 )
LYS( 3 A -38 )
ALA( 3 A -37 )
LYS( 3 A -36 )
ALA( 3 A -35 )
GLY( 3 A -34 )
VAL( 3 A -33 )
ILE( 3 A -32 )
THR( 3 A -31 )
GLU( 3 A -30 )
GLU( 3 A -29 )
GLU( 3 A -28 )
LYS( 3 A -27 )
ALA( 3 A -26 )
GLU( 3 A -25 )
GLN( 3 A -24 )
GLN( 3 A -23 )
LYS( 3 A -22 )
LEU( 3 A -21 )
ARG( 3 A -20 )
GLN( 3 A -19 )
GLU( 3 A -18 )
TYR( 3 A -17 )
LEU( 3 A -16 )
LYS( 3 A -15 )
GLY( 3 A -14 )
PHE( 3 A -13 )
ARG( 3 A -12 )
SER( 3 A -11 )
SER( 3 A -10 )
MET( 3 A -9 )
LYS( 3 A -8 )
LEU( 3 A -7 )
GLU( 3 A -6 )
HIS( 3 A -5 )
HIS( 3 A -4 )
HIS( 3 A -3 )
HIS( 3 A -2 )
HIS( 3 A -1 )
HIS( 3 A 0 )
MET( 4 A -53 )
ILE( 4 A -52 )
SER( 4 A -51 )
ASN( 4 A -50 )
ALA( 4 A -49 )
LYS( 4 A -48 )
ILE( 4 A -47 )
ALA( 4 A -46 )
ARG( 4 A -45 )
ILE( 4 A -44 )
ASN( 4 A -43 )
GLU( 4 A -42 )
LEU( 4 A -41 )
ALA( 4 A -40 )
ALA( 4 A -39 )
LYS( 4 A -38 )
ALA( 4 A -37 )
LYS( 4 A -36 )
ALA( 4 A -35 )
GLY( 4 A -34 )
VAL( 4 A -33 )
ILE( 4 A -32 )
THR( 4 A -31 )
GLU( 4 A -30 )
GLU( 4 A -29 )
GLU( 4 A -28 )
LYS( 4 A -27 )
ALA( 4 A -26 )
GLU( 4 A -25 )
GLN( 4 A -24 )
GLN( 4 A -23 )
LYS( 4 A -22 )
LEU( 4 A -21 )
ARG( 4 A -20 )
GLN( 4 A -19 )
GLU( 4 A -18 )
TYR( 4 A -17 )
LEU( 4 A -16 )
LYS( 4 A -15 )
GLY( 4 A -14 )
PHE( 4 A -13 )
ARG( 4 A -12 )
SER( 4 A -11 )
SER( 4 A -10 )
MET( 4 A -9 )
LYS( 4 A -8 )
LEU( 4 A -7 )
GLU( 4 A -6 )
HIS( 4 A -5 )
HIS( 4 A -4 )
HIS( 4 A -3 )
HIS( 4 A -2 )
HIS( 4 A -1 )
HIS( 4 A 0 )
MET( 5 A -53 )
ILE( 5 A -52 )
SER( 5 A -51 )
ASN( 5 A -50 )
ALA( 5 A -49 )
LYS( 5 A -48 )
ILE( 5 A -47 )
ALA( 5 A -46 )
ARG( 5 A -45 )
ILE( 5 A -44 )
ASN( 5 A -43 )
GLU( 5 A -42 )
LEU( 5 A -41 )
ALA( 5 A -40 )
ALA( 5 A -39 )
LYS( 5 A -38 )
ALA( 5 A -37 )
LYS( 5 A -36 )
ALA( 5 A -35 )
GLY( 5 A -34 )
VAL( 5 A -33 )
ILE( 5 A -32 )
THR( 5 A -31 )
GLU( 5 A -30 )
GLU( 5 A -29 )
GLU( 5 A -28 )
LYS( 5 A -27 )
ALA( 5 A -26 )
GLU( 5 A -25 )
GLN( 5 A -24 )
GLN( 5 A -23 )
LYS( 5 A -22 )
LEU( 5 A -21 )
ARG( 5 A -20 )
GLN( 5 A -19 )
GLU( 5 A -18 )
TYR( 5 A -17 )
LEU( 5 A -16 )
LYS( 5 A -15 )
GLY( 5 A -14 )
PHE( 5 A -13 )
ARG( 5 A -12 )
SER( 5 A -11 )
SER( 5 A -10 )
MET( 5 A -9 )
LYS( 5 A -8 )
LEU( 5 A -7 )
GLU( 5 A -6 )
HIS( 5 A -5 )
HIS( 5 A -4 )
HIS( 5 A -3 )
HIS( 5 A -2 )
HIS( 5 A -1 )
HIS( 5 A 0 )
MET( 6 A -53 )
ILE( 6 A -52 )
SER( 6 A -51 )
ASN( 6 A -50 )
ALA( 6 A -49 )
LYS( 6 A -48 )
ILE( 6 A -47 )
ALA( 6 A -46 )
ARG( 6 A -45 )
ILE( 6 A -44 )
ASN( 6 A -43 )
GLU( 6 A -42 )
LEU( 6 A -41 )
ALA( 6 A -40 )
ALA( 6 A -39 )
LYS( 6 A -38 )
ALA( 6 A -37 )
LYS( 6 A -36 )
ALA( 6 A -35 )
GLY( 6 A -34 )
VAL( 6 A -33 )
ILE( 6 A -32 )
THR( 6 A -31 )
GLU( 6 A -30 )
GLU( 6 A -29 )
GLU( 6 A -28 )
LYS( 6 A -27 )
ALA( 6 A -26 )
GLU( 6 A -25 )
GLN( 6 A -24 )
GLN( 6 A -23 )
LYS( 6 A -22 )
LEU( 6 A -21 )
ARG( 6 A -20 )
GLN( 6 A -19 )
GLU( 6 A -18 )
TYR( 6 A -17 )
LEU( 6 A -16 )
LYS( 6 A -15 )
GLY( 6 A -14 )
PHE( 6 A -13 )
ARG( 6 A -12 )
SER( 6 A -11 )
SER( 6 A -10 )
MET( 6 A -9 )
LYS( 6 A -8 )
LEU( 6 A -7 )
GLU( 6 A -6 )
HIS( 6 A -5 )
HIS( 6 A -4 )
HIS( 6 A -3 )
HIS( 6 A -2 )
HIS( 6 A -1 )
HIS( 6 A 0 )
MET( 7 A -53 )
ILE( 7 A -52 )
SER( 7 A -51 )
ASN( 7 A -50 )
ALA( 7 A -49 )
LYS( 7 A -48 )
ILE( 7 A -47 )
ALA( 7 A -46 )
ARG( 7 A -45 )
ILE( 7 A -44 )
ASN( 7 A -43 )
GLU( 7 A -42 )
LEU( 7 A -41 )
ALA( 7 A -40 )
ALA( 7 A -39 )
LYS( 7 A -38 )
ALA( 7 A -37 )
LYS( 7 A -36 )
ALA( 7 A -35 )
GLY( 7 A -34 )
VAL( 7 A -33 )
ILE( 7 A -32 )
THR( 7 A -31 )
GLU( 7 A -30 )
GLU( 7 A -29 )
GLU( 7 A -28 )
LYS( 7 A -27 )
ALA( 7 A -26 )
GLU( 7 A -25 )
GLN( 7 A -24 )
GLN( 7 A -23 )
LYS( 7 A -22 )
LEU( 7 A -21 )
ARG( 7 A -20 )
GLN( 7 A -19 )
GLU( 7 A -18 )
TYR( 7 A -17 )
LEU( 7 A -16 )
LYS( 7 A -15 )
GLY( 7 A -14 )
PHE( 7 A -13 )
ARG( 7 A -12 )
SER( 7 A -11 )
SER( 7 A -10 )
MET( 7 A -9 )
LYS( 7 A -8 )
LEU( 7 A -7 )
GLU( 7 A -6 )
HIS( 7 A -5 )
HIS( 7 A -4 )
HIS( 7 A -3 )
HIS( 7 A -2 )
HIS( 7 A -1 )
HIS( 7 A 0 )
MET( 8 A -53 )
ILE( 8 A -52 )
SER( 8 A -51 )
ASN( 8 A -50 )
ALA( 8 A -49 )
LYS( 8 A -48 )
ILE( 8 A -47 )
ALA( 8 A -46 )
ARG( 8 A -45 )
ILE( 8 A -44 )
ASN( 8 A -43 )
GLU( 8 A -42 )
LEU( 8 A -41 )
ALA( 8 A -40 )
ALA( 8 A -39 )
LYS( 8 A -38 )
ALA( 8 A -37 )
LYS( 8 A -36 )
ALA( 8 A -35 )
GLY( 8 A -34 )
VAL( 8 A -33 )
ILE( 8 A -32 )
THR( 8 A -31 )
GLU( 8 A -30 )
GLU( 8 A -29 )
GLU( 8 A -28 )
LYS( 8 A -27 )
ALA( 8 A -26 )
GLU( 8 A -25 )
GLN( 8 A -24 )
GLN( 8 A -23 )
LYS( 8 A -22 )
LEU( 8 A -21 )
ARG( 8 A -20 )
GLN( 8 A -19 )
GLU( 8 A -18 )
TYR( 8 A -17 )
LEU( 8 A -16 )
LYS( 8 A -15 )
GLY( 8 A -14 )
PHE( 8 A -13 )
ARG( 8 A -12 )
SER( 8 A -11 )
SER( 8 A -10 )
MET( 8 A -9 )
LYS( 8 A -8 )
LEU( 8 A -7 )
GLU( 8 A -6 )
HIS( 8 A -5 )
HIS( 8 A -4 )
HIS( 8 A -3 )
HIS( 8 A -2 )
HIS( 8 A -1 )
HIS( 8 A 0 )
MET( 9 A -53 )
ILE( 9 A -52 )
SER( 9 A -51 )
ASN( 9 A -50 )
ALA( 9 A -49 )
LYS( 9 A -48 )
ILE( 9 A -47 )
ALA( 9 A -46 )
ARG( 9 A -45 )
ILE( 9 A -44 )
ASN( 9 A -43 )
GLU( 9 A -42 )
LEU( 9 A -41 )
ALA( 9 A -40 )
ALA( 9 A -39 )
LYS( 9 A -38 )
ALA( 9 A -37 )
LYS( 9 A -36 )
ALA( 9 A -35 )
GLY( 9 A -34 )
VAL( 9 A -33 )
ILE( 9 A -32 )
THR( 9 A -31 )
GLU( 9 A -30 )
GLU( 9 A -29 )
GLU( 9 A -28 )
LYS( 9 A -27 )
ALA( 9 A -26 )
GLU( 9 A -25 )
GLN( 9 A -24 )
GLN( 9 A -23 )
LYS( 9 A -22 )
LEU( 9 A -21 )
ARG( 9 A -20 )
GLN( 9 A -19 )
GLU( 9 A -18 )
TYR( 9 A -17 )
LEU( 9 A -16 )
LYS( 9 A -15 )
GLY( 9 A -14 )
PHE( 9 A -13 )
ARG( 9 A -12 )
SER( 9 A -11 )
SER( 9 A -10 )
MET( 9 A -9 )
LYS( 9 A -8 )
LEU( 9 A -7 )
GLU( 9 A -6 )
HIS( 9 A -5 )
HIS( 9 A -4 )
HIS( 9 A -3 )
HIS( 9 A -2 )
HIS( 9 A -1 )
HIS( 9 A 0 )
MET( 10 A -53 )
ILE( 10 A -52 )
SER( 10 A -51 )
ASN( 10 A -50 )
ALA( 10 A -49 )
LYS( 10 A -48 )
ILE( 10 A -47 )
ALA( 10 A -46 )
ARG( 10 A -45 )
ILE( 10 A -44 )
ASN( 10 A -43 )
GLU( 10 A -42 )
LEU( 10 A -41 )
ALA( 10 A -40 )
ALA( 10 A -39 )
LYS( 10 A -38 )
ALA( 10 A -37 )
LYS( 10 A -36 )
ALA( 10 A -35 )
GLY( 10 A -34 )
VAL( 10 A -33 )
ILE( 10 A -32 )
THR( 10 A -31 )
GLU( 10 A -30 )
GLU( 10 A -29 )
GLU( 10 A -28 )
LYS( 10 A -27 )
ALA( 10 A -26 )
GLU( 10 A -25 )
GLN( 10 A -24 )
GLN( 10 A -23 )
LYS( 10 A -22 )
LEU( 10 A -21 )
ARG( 10 A -20 )
GLN( 10 A -19 )
GLU( 10 A -18 )
TYR( 10 A -17 )
LEU( 10 A -16 )
LYS( 10 A -15 )
GLY( 10 A -14 )
PHE( 10 A -13 )
ARG( 10 A -12 )
SER( 10 A -11 )
SER( 10 A -10 )
MET( 10 A -9 )
LYS( 10 A -8 )
LEU( 10 A -7 )
GLU( 10 A -6 )
HIS( 10 A -5 )
HIS( 10 A -4 )
HIS( 10 A -3 )
HIS( 10 A -2 )
HIS( 10 A -1 )
HIS( 10 A 0 )
MET( 11 A -53 )
ILE( 11 A -52 )
SER( 11 A -51 )
ASN( 11 A -50 )
ALA( 11 A -49 )
LYS( 11 A -48 )
ILE( 11 A -47 )
ALA( 11 A -46 )
ARG( 11 A -45 )
ILE( 11 A -44 )
ASN( 11 A -43 )
GLU( 11 A -42 )
LEU( 11 A -41 )
ALA( 11 A -40 )
ALA( 11 A -39 )
LYS( 11 A -38 )
ALA( 11 A -37 )
LYS( 11 A -36 )
ALA( 11 A -35 )
GLY( 11 A -34 )
VAL( 11 A -33 )
ILE( 11 A -32 )
THR( 11 A -31 )
GLU( 11 A -30 )
GLU( 11 A -29 )
GLU( 11 A -28 )
LYS( 11 A -27 )
ALA( 11 A -26 )
GLU( 11 A -25 )
GLN( 11 A -24 )
GLN( 11 A -23 )
LYS( 11 A -22 )
LEU( 11 A -21 )
ARG( 11 A -20 )
GLN( 11 A -19 )
GLU( 11 A -18 )
TYR( 11 A -17 )
LEU( 11 A -16 )
LYS( 11 A -15 )
GLY( 11 A -14 )
PHE( 11 A -13 )
ARG( 11 A -12 )
SER( 11 A -11 )
SER( 11 A -10 )
MET( 11 A -9 )
LYS( 11 A -8 )
LEU( 11 A -7 )
GLU( 11 A -6 )
HIS( 11 A -5 )
HIS( 11 A -4 )
HIS( 11 A -3 )
HIS( 11 A -2 )
HIS( 11 A -1 )
HIS( 11 A 0 )
MET( 12 A -53 )
ILE( 12 A -52 )
SER( 12 A -51 )
ASN( 12 A -50 )
ALA( 12 A -49 )
LYS( 12 A -48 )
ILE( 12 A -47 )
ALA( 12 A -46 )
ARG( 12 A -45 )
ILE( 12 A -44 )
ASN( 12 A -43 )
GLU( 12 A -42 )
LEU( 12 A -41 )
ALA( 12 A -40 )
ALA( 12 A -39 )
LYS( 12 A -38 )
ALA( 12 A -37 )
LYS( 12 A -36 )
ALA( 12 A -35 )
GLY( 12 A -34 )
VAL( 12 A -33 )
ILE( 12 A -32 )
THR( 12 A -31 )
GLU( 12 A -30 )
GLU( 12 A -29 )
GLU( 12 A -28 )
LYS( 12 A -27 )
ALA( 12 A -26 )
GLU( 12 A -25 )
GLN( 12 A -24 )
GLN( 12 A -23 )
LYS( 12 A -22 )
LEU( 12 A -21 )
ARG( 12 A -20 )
GLN( 12 A -19 )
GLU( 12 A -18 )
TYR( 12 A -17 )
LEU( 12 A -16 )
LYS( 12 A -15 )
GLY( 12 A -14 )
PHE( 12 A -13 )
ARG( 12 A -12 )
SER( 12 A -11 )
SER( 12 A -10 )
MET( 12 A -9 )
LYS( 12 A -8 )
LEU( 12 A -7 )
GLU( 12 A -6 )
HIS( 12 A -5 )
HIS( 12 A -4 )
HIS( 12 A -3 )
HIS( 12 A -2 )
HIS( 12 A -1 )
HIS( 12 A 0 )
MET( 13 A -53 )
ILE( 13 A -52 )
SER( 13 A -51 )
ASN( 13 A -50 )
ALA( 13 A -49 )
LYS( 13 A -48 )
ILE( 13 A -47 )
ALA( 13 A -46 )
ARG( 13 A -45 )
ILE( 13 A -44 )
ASN( 13 A -43 )
GLU( 13 A -42 )
LEU( 13 A -41 )
ALA( 13 A -40 )
ALA( 13 A -39 )
LYS( 13 A -38 )
ALA( 13 A -37 )
LYS( 13 A -36 )
ALA( 13 A -35 )
GLY( 13 A -34 )
VAL( 13 A -33 )
ILE( 13 A -32 )
THR( 13 A -31 )
GLU( 13 A -30 )
GLU( 13 A -29 )
GLU( 13 A -28 )
LYS( 13 A -27 )
ALA( 13 A -26 )
GLU( 13 A -25 )
GLN( 13 A -24 )
GLN( 13 A -23 )
LYS( 13 A -22 )
LEU( 13 A -21 )
ARG( 13 A -20 )
GLN( 13 A -19 )
GLU( 13 A -18 )
TYR( 13 A -17 )
LEU( 13 A -16 )
LYS( 13 A -15 )
GLY( 13 A -14 )
PHE( 13 A -13 )
ARG( 13 A -12 )
SER( 13 A -11 )
SER( 13 A -10 )
MET( 13 A -9 )
LYS( 13 A -8 )
LEU( 13 A -7 )
GLU( 13 A -6 )
HIS( 13 A -5 )
HIS( 13 A -4 )
HIS( 13 A -3 )
HIS( 13 A -2 )
HIS( 13 A -1 )
HIS( 13 A 0 )
MET( 14 A -53 )
ILE( 14 A -52 )
SER( 14 A -51 )
ASN( 14 A -50 )
ALA( 14 A -49 )
LYS( 14 A -48 )
ILE( 14 A -47 )
ALA( 14 A -46 )
ARG( 14 A -45 )
ILE( 14 A -44 )
ASN( 14 A -43 )
GLU( 14 A -42 )
LEU( 14 A -41 )
ALA( 14 A -40 )
ALA( 14 A -39 )
LYS( 14 A -38 )
ALA( 14 A -37 )
LYS( 14 A -36 )
ALA( 14 A -35 )
GLY( 14 A -34 )
VAL( 14 A -33 )
ILE( 14 A -32 )
THR( 14 A -31 )
GLU( 14 A -30 )
GLU( 14 A -29 )
GLU( 14 A -28 )
LYS( 14 A -27 )
ALA( 14 A -26 )
GLU( 14 A -25 )
GLN( 14 A -24 )
GLN( 14 A -23 )
LYS( 14 A -22 )
LEU( 14 A -21 )
ARG( 14 A -20 )
GLN( 14 A -19 )
GLU( 14 A -18 )
TYR( 14 A -17 )
LEU( 14 A -16 )
LYS( 14 A -15 )
GLY( 14 A -14 )
PHE( 14 A -13 )
ARG( 14 A -12 )
SER( 14 A -11 )
SER( 14 A -10 )
MET( 14 A -9 )
LYS( 14 A -8 )
LEU( 14 A -7 )
GLU( 14 A -6 )
HIS( 14 A -5 )
HIS( 14 A -4 )
HIS( 14 A -3 )
HIS( 14 A -2 )
HIS( 14 A -1 )
HIS( 14 A 0 )
MET( 15 A -53 )
ILE( 15 A -52 )
SER( 15 A -51 )
ASN( 15 A -50 )
ALA( 15 A -49 )
LYS( 15 A -48 )
ILE( 15 A -47 )
ALA( 15 A -46 )
ARG( 15 A -45 )
ILE( 15 A -44 )
ASN( 15 A -43 )
GLU( 15 A -42 )
LEU( 15 A -41 )
ALA( 15 A -40 )
ALA( 15 A -39 )
LYS( 15 A -38 )
ALA( 15 A -37 )
LYS( 15 A -36 )
ALA( 15 A -35 )
GLY( 15 A -34 )
VAL( 15 A -33 )
ILE( 15 A -32 )
THR( 15 A -31 )
GLU( 15 A -30 )
GLU( 15 A -29 )
GLU( 15 A -28 )
LYS( 15 A -27 )
ALA( 15 A -26 )
GLU( 15 A -25 )
GLN( 15 A -24 )
GLN( 15 A -23 )
LYS( 15 A -22 )
LEU( 15 A -21 )
ARG( 15 A -20 )
GLN( 15 A -19 )
GLU( 15 A -18 )
TYR( 15 A -17 )
LEU( 15 A -16 )
LYS( 15 A -15 )
GLY( 15 A -14 )
PHE( 15 A -13 )
ARG( 15 A -12 )
SER( 15 A -11 )
SER( 15 A -10 )
MET( 15 A -9 )
LYS( 15 A -8 )
LEU( 15 A -7 )
GLU( 15 A -6 )
HIS( 15 A -5 )
HIS( 15 A -4 )
HIS( 15 A -3 )
HIS( 15 A -2 )
HIS( 15 A -1 )
HIS( 15 A 0 )
MET( 16 A -53 )
ILE( 16 A -52 )
SER( 16 A -51 )
ASN( 16 A -50 )
ALA( 16 A -49 )
LYS( 16 A -48 )
ILE( 16 A -47 )
ALA( 16 A -46 )
ARG( 16 A -45 )
ILE( 16 A -44 )
ASN( 16 A -43 )
GLU( 16 A -42 )
LEU( 16 A -41 )
ALA( 16 A -40 )
ALA( 16 A -39 )
LYS( 16 A -38 )
ALA( 16 A -37 )
LYS( 16 A -36 )
ALA( 16 A -35 )
GLY( 16 A -34 )
VAL( 16 A -33 )
ILE( 16 A -32 )
THR( 16 A -31 )
GLU( 16 A -30 )
GLU( 16 A -29 )
GLU( 16 A -28 )
LYS( 16 A -27 )
ALA( 16 A -26 )
GLU( 16 A -25 )
GLN( 16 A -24 )
GLN( 16 A -23 )
LYS( 16 A -22 )
LEU( 16 A -21 )
ARG( 16 A -20 )
GLN( 16 A -19 )
GLU( 16 A -18 )
TYR( 16 A -17 )
LEU( 16 A -16 )
LYS( 16 A -15 )
GLY( 16 A -14 )
PHE( 16 A -13 )
ARG( 16 A -12 )
SER( 16 A -11 )
SER( 16 A -10 )
MET( 16 A -9 )
LYS( 16 A -8 )
LEU( 16 A -7 )
GLU( 16 A -6 )
HIS( 16 A -5 )
HIS( 16 A -4 )
HIS( 16 A -3 )
HIS( 16 A -2 )
HIS( 16 A -1 )
HIS( 16 A 0 )
MET( 17 A -53 )
ILE( 17 A -52 )
SER( 17 A -51 )
ASN( 17 A -50 )
ALA( 17 A -49 )
LYS( 17 A -48 )
ILE( 17 A -47 )
ALA( 17 A -46 )
ARG( 17 A -45 )
ILE( 17 A -44 )
ASN( 17 A -43 )
GLU( 17 A -42 )
LEU( 17 A -41 )
ALA( 17 A -40 )
ALA( 17 A -39 )
LYS( 17 A -38 )
ALA( 17 A -37 )
LYS( 17 A -36 )
ALA( 17 A -35 )
GLY( 17 A -34 )
VAL( 17 A -33 )
ILE( 17 A -32 )
THR( 17 A -31 )
GLU( 17 A -30 )
GLU( 17 A -29 )
GLU( 17 A -28 )
LYS( 17 A -27 )
ALA( 17 A -26 )
GLU( 17 A -25 )
GLN( 17 A -24 )
GLN( 17 A -23 )
LYS( 17 A -22 )
LEU( 17 A -21 )
ARG( 17 A -20 )
GLN( 17 A -19 )
GLU( 17 A -18 )
TYR( 17 A -17 )
LEU( 17 A -16 )
LYS( 17 A -15 )
GLY( 17 A -14 )
PHE( 17 A -13 )
ARG( 17 A -12 )
SER( 17 A -11 )
SER( 17 A -10 )
MET( 17 A -9 )
LYS( 17 A -8 )
LEU( 17 A -7 )
GLU( 17 A -6 )
HIS( 17 A -5 )
HIS( 17 A -4 )
HIS( 17 A -3 )
HIS( 17 A -2 )
HIS( 17 A -1 )
HIS( 17 A 0 )
MET( 18 A -53 )
ILE( 18 A -52 )
SER( 18 A -51 )
ASN( 18 A -50 )
ALA( 18 A -49 )
LYS( 18 A -48 )
ILE( 18 A -47 )
ALA( 18 A -46 )
ARG( 18 A -45 )
ILE( 18 A -44 )
ASN( 18 A -43 )
GLU( 18 A -42 )
LEU( 18 A -41 )
ALA( 18 A -40 )
ALA( 18 A -39 )
LYS( 18 A -38 )
ALA( 18 A -37 )
LYS( 18 A -36 )
ALA( 18 A -35 )
GLY( 18 A -34 )
VAL( 18 A -33 )
ILE( 18 A -32 )
THR( 18 A -31 )
GLU( 18 A -30 )
GLU( 18 A -29 )
GLU( 18 A -28 )
LYS( 18 A -27 )
ALA( 18 A -26 )
GLU( 18 A -25 )
GLN( 18 A -24 )
GLN( 18 A -23 )
LYS( 18 A -22 )
LEU( 18 A -21 )
ARG( 18 A -20 )
GLN( 18 A -19 )
GLU( 18 A -18 )
TYR( 18 A -17 )
LEU( 18 A -16 )
LYS( 18 A -15 )
GLY( 18 A -14 )
PHE( 18 A -13 )
ARG( 18 A -12 )
SER( 18 A -11 )
SER( 18 A -10 )
MET( 18 A -9 )
LYS( 18 A -8 )
LEU( 18 A -7 )
GLU( 18 A -6 )
HIS( 18 A -5 )
HIS( 18 A -4 )
HIS( 18 A -3 )
HIS( 18 A -2 )
HIS( 18 A -1 )
HIS( 18 A 0 )
MET( 19 A -53 )
ILE( 19 A -52 )
SER( 19 A -51 )
ASN( 19 A -50 )
ALA( 19 A -49 )
LYS( 19 A -48 )
ILE( 19 A -47 )
ALA( 19 A -46 )
ARG( 19 A -45 )
ILE( 19 A -44 )
ASN( 19 A -43 )
GLU( 19 A -42 )
LEU( 19 A -41 )
ALA( 19 A -40 )
ALA( 19 A -39 )
LYS( 19 A -38 )
ALA( 19 A -37 )
LYS( 19 A -36 )
ALA( 19 A -35 )
GLY( 19 A -34 )
VAL( 19 A -33 )
ILE( 19 A -32 )
THR( 19 A -31 )
GLU( 19 A -30 )
GLU( 19 A -29 )
GLU( 19 A -28 )
LYS( 19 A -27 )
ALA( 19 A -26 )
GLU( 19 A -25 )
GLN( 19 A -24 )
GLN( 19 A -23 )
LYS( 19 A -22 )
LEU( 19 A -21 )
ARG( 19 A -20 )
GLN( 19 A -19 )
GLU( 19 A -18 )
TYR( 19 A -17 )
LEU( 19 A -16 )
LYS( 19 A -15 )
GLY( 19 A -14 )
PHE( 19 A -13 )
ARG( 19 A -12 )
SER( 19 A -11 )
SER( 19 A -10 )
MET( 19 A -9 )
LYS( 19 A -8 )
LEU( 19 A -7 )
GLU( 19 A -6 )
HIS( 19 A -5 )
HIS( 19 A -4 )
HIS( 19 A -3 )
HIS( 19 A -2 )
HIS( 19 A -1 )
HIS( 19 A 0 )
MET( 20 A -53 )
ILE( 20 A -52 )
SER( 20 A -51 )
ASN( 20 A -50 )
ALA( 20 A -49 )
LYS( 20 A -48 )
ILE( 20 A -47 )
ALA( 20 A -46 )
ARG( 20 A -45 )
ILE( 20 A -44 )
ASN( 20 A -43 )
GLU( 20 A -42 )
LEU( 20 A -41 )
ALA( 20 A -40 )
ALA( 20 A -39 )
LYS( 20 A -38 )
ALA( 20 A -37 )
LYS( 20 A -36 )
ALA( 20 A -35 )
GLY( 20 A -34 )
VAL( 20 A -33 )
ILE( 20 A -32 )
THR( 20 A -31 )
GLU( 20 A -30 )
GLU( 20 A -29 )
GLU( 20 A -28 )
LYS( 20 A -27 )
ALA( 20 A -26 )
GLU( 20 A -25 )
GLN( 20 A -24 )
GLN( 20 A -23 )
LYS( 20 A -22 )
LEU( 20 A -21 )
ARG( 20 A -20 )
GLN( 20 A -19 )
GLU( 20 A -18 )
TYR( 20 A -17 )
LEU( 20 A -16 )
LYS( 20 A -15 )
GLY( 20 A -14 )
PHE( 20 A -13 )
ARG( 20 A -12 )
SER( 20 A -11 )
SER( 20 A -10 )
MET( 20 A -9 )
LYS( 20 A -8 )
LEU( 20 A -7 )
GLU( 20 A -6 )
HIS( 20 A -5 )
HIS( 20 A -4 )
HIS( 20 A -3 )
HIS( 20 A -2 )
HIS( 20 A -1 )
HIS( 20 A 0 )
PDB Chain_ID: A
1 15
SEQRES: MET ILE SER ASN ALA LYS ILE ALA ARG ILE ASN GLU LEU ALA ALA
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
16 30
SEQRES: LYS ALA LYS ALA GLY VAL ILE THR GLU GLU GLU LYS ALA GLU GLN
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
31 45
SEQRES: GLN LYS LEU ARG GLN GLU TYR LEU LYS GLY PHE ARG SER SER MET
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
46 60
SEQRES: LYS LEU GLU HIS HIS HIS HIS HIS HIS MET ILE SER ASN ALA LYS
COORDS: ... ... ... ... ... ... ... ... ... MET ILE SER ASN ALA LYS
1 6
61 75
SEQRES: ILE ALA ARG ILE ASN GLU LEU ALA ALA LYS ALA LYS ALA GLY VAL
COORDS: ILE ALA ARG ILE ASN GLU LEU ALA ALA LYS ALA LYS ALA GLY VAL
7 21
76 90
SEQRES: ILE THR GLU GLU GLU LYS ALA GLU GLN GLN LYS LEU ARG GLN GLU
COORDS: ILE THR GLU GLU GLU LYS ALA GLU GLN GLN LYS LEU ARG GLN GLU
22 36
91 102
SEQRES: TYR LEU LYS GLY PHE ARG SER SER MET LYS LEU GLU
COORDS: TYR LEU LYS GLY PHE ARG SER SER MET LYS LEU GLU
37 48
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 12) HE2
GLU( 1 A 24) HE2
GLU( 1 A 25) HE2
GLU( 1 A 26) HE2
GLU( 1 A 29) HE2
GLU( 1 A 36) HE2
GLU( 1 A 48) HE2
GLU( 2 A 12) HE2
GLU( 2 A 24) HE2
GLU( 2 A 25) HE2
GLU( 2 A 26) HE2
GLU( 2 A 29) HE2
GLU( 2 A 36) HE2
GLU( 2 A 48) HE2
GLU( 3 A 12) HE2
GLU( 3 A 24) HE2
GLU( 3 A 25) HE2
GLU( 3 A 26) HE2
GLU( 3 A 29) HE2
GLU( 3 A 36) HE2
GLU( 3 A 48) HE2
GLU( 4 A 12) HE2
GLU( 4 A 24) HE2
GLU( 4 A 25) HE2
GLU( 4 A 26) HE2
GLU( 4 A 29) HE2
GLU( 4 A 36) HE2
GLU( 4 A 48) HE2
GLU( 5 A 12) HE2
GLU( 5 A 24) HE2
GLU( 5 A 25) HE2
GLU( 5 A 26) HE2
GLU( 5 A 29) HE2
GLU( 5 A 36) HE2
GLU( 5 A 48) HE2
GLU( 6 A 12) HE2
GLU( 6 A 24) HE2
GLU( 6 A 25) HE2
GLU( 6 A 26) HE2
GLU( 6 A 29) HE2
GLU( 6 A 36) HE2
GLU( 6 A 48) HE2
GLU( 7 A 12) HE2
GLU( 7 A 24) HE2
GLU( 7 A 25) HE2
GLU( 7 A 26) HE2
GLU( 7 A 29) HE2
GLU( 7 A 36) HE2
GLU( 7 A 48) HE2
GLU( 8 A 12) HE2
GLU( 8 A 24) HE2
GLU( 8 A 25) HE2
GLU( 8 A 26) HE2
GLU( 8 A 29) HE2
GLU( 8 A 36) HE2
GLU( 8 A 48) HE2
GLU( 9 A 12) HE2
GLU( 9 A 24) HE2
GLU( 9 A 25) HE2
GLU( 9 A 26) HE2
GLU( 9 A 29) HE2
GLU( 9 A 36) HE2
GLU( 9 A 48) HE2
GLU( 10 A 12) HE2
GLU( 10 A 24) HE2
GLU( 10 A 25) HE2
GLU( 10 A 26) HE2
GLU( 10 A 29) HE2
GLU( 10 A 36) HE2
GLU( 10 A 48) HE2
GLU( 11 A 12) HE2
GLU( 11 A 24) HE2
GLU( 11 A 25) HE2
GLU( 11 A 26) HE2
GLU( 11 A 29) HE2
GLU( 11 A 36) HE2
GLU( 11 A 48) HE2
GLU( 12 A 12) HE2
GLU( 12 A 24) HE2
GLU( 12 A 25) HE2
GLU( 12 A 26) HE2
GLU( 12 A 29) HE2
GLU( 12 A 36) HE2
GLU( 12 A 48) HE2
GLU( 13 A 12) HE2
GLU( 13 A 24) HE2
GLU( 13 A 25) HE2
GLU( 13 A 26) HE2
GLU( 13 A 29) HE2
GLU( 13 A 36) HE2
GLU( 13 A 48) HE2
GLU( 14 A 12) HE2
GLU( 14 A 24) HE2
GLU( 14 A 25) HE2
GLU( 14 A 26) HE2
GLU( 14 A 29) HE2
GLU( 14 A 36) HE2
GLU( 14 A 48) HE2
GLU( 15 A 12) HE2
GLU( 15 A 24) HE2
GLU( 15 A 25) HE2
GLU( 15 A 26) HE2
GLU( 15 A 29) HE2
GLU( 15 A 36) HE2
GLU( 15 A 48) HE2
GLU( 16 A 12) HE2
GLU( 16 A 24) HE2
GLU( 16 A 25) HE2
GLU( 16 A 26) HE2
GLU( 16 A 29) HE2
GLU( 16 A 36) HE2
GLU( 16 A 48) HE2
GLU( 17 A 12) HE2
GLU( 17 A 24) HE2
GLU( 17 A 25) HE2
GLU( 17 A 26) HE2
GLU( 17 A 29) HE2
GLU( 17 A 36) HE2
GLU( 17 A 48) HE2
GLU( 18 A 12) HE2
GLU( 18 A 24) HE2
GLU( 18 A 25) HE2
GLU( 18 A 26) HE2
GLU( 18 A 29) HE2
GLU( 18 A 36) HE2
GLU( 18 A 48) HE2
GLU( 19 A 12) HE2
GLU( 19 A 24) HE2
GLU( 19 A 25) HE2
GLU( 19 A 26) HE2
GLU( 19 A 29) HE2
GLU( 19 A 36) HE2
GLU( 19 A 48) HE2
GLU( 20 A 12) HE2
GLU( 20 A 24) HE2
GLU( 20 A 25) HE2
GLU( 20 A 26) HE2
GLU( 20 A 29) HE2
GLU( 20 A 36) HE2
GLU( 20 A 48) HE2
CHECK TERMINAL ATOMS
--------------------
Terminal atom(s) showed in middle of sequence will be deleted:
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A