NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383885 |
1k5r   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k5r
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 184
_Distance_constraint_stats_list.Viol_count 152
_Distance_constraint_stats_list.Viol_total 147.409
_Distance_constraint_stats_list.Viol_max 0.873
_Distance_constraint_stats_list.Viol_rms 0.0482
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.0970
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 VAL 0.078 0.078 4 0 "[ . 1]"
1 8 PRO 0.078 0.078 4 0 "[ . 1]"
1 9 LEU 0.031 0.031 10 0 "[ . 1]"
1 10 PRO 2.493 0.649 7 1 "[ . + 1]"
1 11 ALA 0.192 0.096 10 0 "[ . 1]"
1 12 GLY 2.228 0.457 2 0 "[ . 1]"
1 13 TRP 2.584 0.143 10 0 "[ . 1]"
1 14 GLU 0.422 0.184 2 0 "[ . 1]"
1 15 MET 0.820 0.430 6 0 "[ . 1]"
1 16 ALA 0.365 0.184 2 0 "[ . 1]"
1 17 LYS 1.331 0.873 1 1 "[+ . 1]"
1 18 THR 1.373 0.873 1 1 "[+ . 1]"
1 19 SER 0.034 0.031 6 0 "[ . 1]"
1 22 GLN 0.998 0.498 9 0 "[ . 1]"
1 23 ARG 0.000 0.000 . 0 "[ . 1]"
1 24 TYR 0.335 0.182 8 0 "[ . 1]"
1 25 PHE 2.104 0.470 8 0 "[ . 1]"
1 26 LEU 2.194 0.470 8 0 "[ . 1]"
1 27 ASN 0.958 0.131 2 0 "[ . 1]"
1 28 HIS 0.153 0.067 8 0 "[ . 1]"
1 29 ILE 4.017 0.457 2 0 "[ . 1]"
1 30 ASP 1.413 0.366 8 0 "[ . 1]"
1 31 GLN 0.083 0.031 10 0 "[ . 1]"
1 32 THR 0.496 0.088 7 0 "[ . 1]"
1 33 THR 0.638 0.182 8 0 "[ . 1]"
1 34 THR 0.311 0.118 9 0 "[ . 1]"
1 35 TRP 1.133 0.498 9 0 "[ . 1]"
1 36 GLN 0.394 0.144 2 0 "[ . 1]"
1 37 ASP 0.394 0.144 2 0 "[ . 1]"
1 38 PRO 1.363 0.649 7 1 "[ . + 1]"
1 39 ARG 0.235 0.210 7 0 "[ . 1]"
1 40 LYS 0.235 0.210 7 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 VAL HA 1 8 PRO HD2 3.000 . 3.400 2.449 2.179 2.712 . 0 0 "[ . 1]" 1
2 1 7 VAL HA 1 8 PRO HD3 3.000 . 3.400 2.392 2.229 3.271 . 0 0 "[ . 1]" 1
3 1 7 VAL QG 1 8 PRO HD2 4.000 . 4.750 2.450 1.722 3.748 0.078 4 0 "[ . 1]" 1
4 1 7 VAL QG 1 8 PRO HD3 4.000 . 4.750 3.241 2.413 3.636 . 0 0 "[ . 1]" 1
5 1 9 LEU HA 1 10 PRO HD2 4.000 . 4.750 2.424 2.179 2.797 . 0 0 "[ . 1]" 1
6 1 9 LEU HA 1 10 PRO HD3 3.000 . 3.400 2.316 1.931 2.600 . 0 0 "[ . 1]" 1
7 1 9 LEU QB 1 10 PRO HD2 4.000 . 4.750 3.034 1.846 3.541 . 0 0 "[ . 1]" 1
8 1 9 LEU QB 1 10 PRO HD3 4.000 . 4.750 3.953 3.046 4.321 . 0 0 "[ . 1]" 1
9 1 9 LEU QD 1 13 TRP HB2 5.000 . 5.750 3.168 2.536 4.054 . 0 0 "[ . 1]" 1
10 1 9 LEU QD 1 13 TRP HB3 5.000 . 5.750 3.511 2.955 4.249 . 0 0 "[ . 1]" 1
11 1 9 LEU QD 1 25 PHE QD 5.000 . 5.750 2.250 1.892 3.419 . 0 0 "[ . 1]" 1
12 1 9 LEU QD 1 25 PHE QE 4.000 . 4.750 2.121 1.863 3.285 . 0 0 "[ . 1]" 1
13 1 9 LEU HG 1 10 PRO HD2 4.000 . 4.750 2.592 1.928 4.278 . 0 0 "[ . 1]" 1
14 1 9 LEU HG 1 10 PRO HD3 4.000 . 4.750 3.556 2.369 4.781 0.031 10 0 "[ . 1]" 1
15 1 10 PRO HA 1 11 ALA H 2.500 . 2.800 2.264 2.172 2.452 . 0 0 "[ . 1]" 1
16 1 10 PRO HA 1 13 TRP HD1 4.000 . 4.750 4.838 4.795 4.893 0.143 10 0 "[ . 1]" 1
17 1 10 PRO HB2 1 11 ALA H 3.000 . 3.400 3.248 2.599 3.482 0.082 10 0 "[ . 1]" 1
18 1 10 PRO HB2 1 13 TRP HD1 4.000 . 4.750 2.937 2.575 3.349 . 0 0 "[ . 1]" 1
19 1 10 PRO HB3 1 11 ALA H 4.000 . 4.750 3.831 3.429 3.957 . 0 0 "[ . 1]" 1
20 1 10 PRO HB3 1 13 TRP HD1 5.000 . 5.750 4.654 4.082 5.045 . 0 0 "[ . 1]" 1
21 1 10 PRO HD2 1 25 PHE QD 3.000 . 3.400 2.911 2.414 3.475 0.075 1 0 "[ . 1]" 1
22 1 10 PRO HD2 1 38 PRO QG 4.000 . 4.750 3.558 3.065 4.213 . 0 0 "[ . 1]" 1
23 1 10 PRO HG2 1 13 TRP HD1 5.000 . 5.750 3.924 3.585 4.216 . 0 0 "[ . 1]" 1
24 1 10 PRO HG2 1 38 PRO HB3 4.000 . 4.750 4.798 4.374 5.399 0.649 7 1 "[ . + 1]" 1
25 1 10 PRO HG2 1 38 PRO QG 5.000 . 5.750 4.052 3.560 4.446 . 0 0 "[ . 1]" 1
26 1 10 PRO HG3 1 13 TRP HD1 4.500 . 5.250 5.087 4.748 5.315 0.065 2 0 "[ . 1]" 1
27 1 10 PRO HG3 1 38 PRO HB3 4.500 . 5.250 3.420 2.609 4.257 . 0 0 "[ . 1]" 1
28 1 10 PRO HG3 1 38 PRO QG 3.000 . 3.400 2.691 1.944 3.016 . 0 0 "[ . 1]" 1
29 1 11 ALA HA 1 12 GLY H 2.500 . 2.800 2.285 2.201 2.896 0.096 10 0 "[ . 1]" 1
30 1 11 ALA HA 1 13 TRP H 4.000 . 4.750 3.734 3.402 4.479 . 0 0 "[ . 1]" 1
31 1 11 ALA MB 1 13 TRP H 5.000 . 5.750 4.564 3.434 4.844 . 0 0 "[ . 1]" 1
32 1 11 ALA MB 1 13 TRP HD1 4.000 . 4.750 3.871 2.001 4.121 . 0 0 "[ . 1]" 1
33 1 12 GLY H 1 13 TRP H 3.000 . 3.400 2.463 2.228 3.449 0.049 10 0 "[ . 1]" 1
34 1 12 GLY HA2 1 13 TRP H 5.000 . 5.750 2.875 2.640 3.039 . 0 0 "[ . 1]" 1
35 1 12 GLY HA2 1 29 ILE MD 5.000 . 5.750 4.345 3.222 5.952 0.202 1 0 "[ . 1]" 1
36 1 12 GLY HA2 1 29 ILE QG 4.500 . 5.250 5.242 4.198 5.707 0.457 2 0 "[ . 1]" 1
37 1 12 GLY HA3 1 13 TRP H 4.000 . 4.750 3.514 3.469 3.565 . 0 0 "[ . 1]" 1
38 1 13 TRP HA 1 14 GLU H 2.500 . 2.800 2.381 2.211 2.645 . 0 0 "[ . 1]" 1
39 1 13 TRP HA 1 28 HIS H 4.000 . 4.750 3.989 3.295 4.753 0.003 8 0 "[ . 1]" 1
40 1 13 TRP HB2 1 14 GLU H 4.000 . 4.750 4.065 3.484 4.659 . 0 0 "[ . 1]" 1
41 1 13 TRP HB3 1 14 GLU H 4.000 . 4.750 2.924 2.107 4.007 . 0 0 "[ . 1]" 1
42 1 13 TRP HD1 1 29 ILE HB 5.000 . 5.750 5.206 4.265 5.805 0.055 7 0 "[ . 1]" 1
43 1 13 TRP HD1 1 29 ILE QG 5.000 . 5.750 4.148 3.287 5.110 . 0 0 "[ . 1]" 1
44 1 13 TRP HE1 1 29 ILE HB 4.000 . 4.750 4.770 4.569 4.835 0.085 4 0 "[ . 1]" 1
45 1 13 TRP HE1 1 29 ILE MD 5.000 . 5.750 2.747 1.770 4.109 0.030 7 0 "[ . 1]" 1
46 1 13 TRP HE1 1 29 ILE QG 5.000 . 5.750 3.847 2.936 4.478 . 0 0 "[ . 1]" 1
47 1 13 TRP HE3 1 14 GLU H 4.000 . 4.750 4.085 3.436 4.803 0.053 6 0 "[ . 1]" 1
48 1 13 TRP HE3 1 25 PHE HA 5.000 . 5.750 3.518 3.228 3.755 . 0 0 "[ . 1]" 1
49 1 13 TRP HE3 1 25 PHE HB2 2.500 . 2.800 2.570 2.263 2.893 0.093 6 0 "[ . 1]" 1
50 1 13 TRP HE3 1 25 PHE HB3 2.500 . 2.800 1.916 1.868 1.992 . 0 0 "[ . 1]" 1
51 1 13 TRP HE3 1 25 PHE QD 3.000 . 4.400 3.995 3.878 4.077 . 0 0 "[ . 1]" 1
52 1 13 TRP HE3 1 26 LEU H 5.000 . 5.750 3.949 2.700 4.827 . 0 0 "[ . 1]" 1
53 1 13 TRP HH2 1 27 ASN HD22 4.000 . 4.750 3.630 3.062 4.292 . 0 0 "[ . 1]" 1
54 1 13 TRP HH2 1 34 THR MG 4.000 . 4.750 2.033 1.799 2.497 0.001 2 0 "[ . 1]" 1
55 1 13 TRP HZ2 1 27 ASN HB2 4.000 . 4.750 4.039 3.788 4.804 0.054 7 0 "[ . 1]" 1
56 1 13 TRP HZ2 1 27 ASN HB3 4.000 . 4.750 4.732 4.257 4.881 0.131 2 0 "[ . 1]" 1
57 1 13 TRP HZ2 1 27 ASN HD21 4.000 . 4.750 3.189 2.516 3.975 . 0 0 "[ . 1]" 1
58 1 13 TRP HZ2 1 27 ASN HD22 3.000 . 3.400 2.708 2.195 3.436 0.036 3 0 "[ . 1]" 1
59 1 13 TRP HZ2 1 34 THR MG 4.000 . 4.750 3.863 3.663 4.040 . 0 0 "[ . 1]" 1
60 1 13 TRP HZ3 1 25 PHE HA 4.000 . 4.750 4.732 4.569 4.823 0.073 4 0 "[ . 1]" 1
61 1 13 TRP HZ3 1 25 PHE HB2 3.000 . 3.400 2.603 2.258 2.895 . 0 0 "[ . 1]" 1
62 1 13 TRP HZ3 1 25 PHE HB3 4.000 . 4.750 3.483 3.337 3.769 . 0 0 "[ . 1]" 1
63 1 13 TRP HZ3 1 27 ASN HB3 4.000 . 4.750 4.423 4.207 4.680 . 0 0 "[ . 1]" 1
64 1 13 TRP HZ3 1 38 PRO HD3 5.500 . 6.250 5.218 4.011 6.272 0.022 7 0 "[ . 1]" 1
65 1 14 GLU HA 1 15 MET H 2.500 . 2.800 2.492 2.295 2.764 . 0 0 "[ . 1]" 1
66 1 14 GLU HA 1 15 MET ME 4.000 . 4.750 3.414 2.367 3.872 . 0 0 "[ . 1]" 1
67 1 14 GLU HB2 1 15 MET H 4.000 . 4.750 4.572 4.340 4.692 . 0 0 "[ . 1]" 1
68 1 14 GLU HB3 1 15 MET H 5.000 . 5.750 4.301 3.590 4.658 . 0 0 "[ . 1]" 1
69 1 14 GLU HB3 1 16 ALA MB 5.000 . 5.750 4.859 4.529 5.934 0.184 2 0 "[ . 1]" 1
70 1 14 GLU QG 1 15 MET H 4.000 . 4.750 3.644 2.487 4.148 . 0 0 "[ . 1]" 1
71 1 14 GLU QG 1 16 ALA MB 5.000 . 5.750 4.101 3.717 4.224 . 0 0 "[ . 1]" 1
72 1 15 MET HA 1 16 ALA H 2.500 . 2.800 2.240 2.140 2.369 . 0 0 "[ . 1]" 1
73 1 15 MET HA 1 16 ALA MB 5.000 . 5.750 3.791 3.666 3.918 . 0 0 "[ . 1]" 1
74 1 15 MET HA 1 25 PHE QD 4.000 . 4.750 4.034 3.369 4.620 . 0 0 "[ . 1]" 1
75 1 15 MET HA 1 25 PHE QE 6.000 . 7.750 5.723 5.452 5.894 . 0 0 "[ . 1]" 1
76 1 15 MET HA 1 26 LEU H 5.000 . 5.750 2.474 1.808 3.663 . 0 0 "[ . 1]" 1
77 1 15 MET QB 1 16 ALA H 4.000 . 4.750 3.148 2.730 3.584 . 0 0 "[ . 1]" 1
78 1 15 MET QB 1 25 PHE QD 4.000 . 4.750 2.126 1.758 2.590 0.042 4 0 "[ . 1]" 1
79 1 15 MET QB 1 25 PHE QE 4.000 . 4.750 3.421 3.090 3.630 . 0 0 "[ . 1]" 1
80 1 15 MET QB 1 26 LEU HB2 4.000 . 4.750 4.497 4.219 5.180 0.430 6 0 "[ . 1]" 1
81 1 15 MET QB 1 26 LEU HG 6.000 . 7.750 6.489 6.000 6.747 . 0 0 "[ . 1]" 1
82 1 15 MET ME 1 25 PHE HB2 5.000 . 5.750 5.073 4.348 5.808 0.058 7 0 "[ . 1]" 1
83 1 15 MET ME 1 25 PHE QD 5.000 . 5.750 2.447 1.906 3.221 . 0 0 "[ . 1]" 1
84 1 15 MET ME 1 25 PHE QE 5.000 . 5.750 3.149 2.469 4.215 . 0 0 "[ . 1]" 1
85 1 15 MET HG2 1 16 ALA H 4.000 . 4.750 4.091 3.410 4.750 . 0 0 "[ . 1]" 1
86 1 15 MET HG2 1 25 PHE QD 5.000 . 5.750 4.746 4.240 5.134 . 0 0 "[ . 1]" 1
87 1 15 MET HG2 1 25 PHE QE 5.000 . 5.750 5.358 4.879 5.826 0.076 6 0 "[ . 1]" 1
88 1 16 ALA H 1 24 TYR H 4.000 . 4.750 3.784 2.692 4.784 0.034 4 0 "[ . 1]" 1
89 1 16 ALA H 1 25 PHE HA 4.000 . 4.750 3.922 3.659 4.273 . 0 0 "[ . 1]" 1
90 1 16 ALA HA 1 17 LYS H 3.000 . 3.400 3.069 2.358 3.416 0.016 7 0 "[ . 1]" 1
91 1 16 ALA MB 1 17 LYS H 4.000 . 4.750 2.718 1.905 3.452 . 0 0 "[ . 1]" 1
92 1 16 ALA MB 1 24 TYR QD 5.000 . 5.750 4.296 3.973 4.500 . 0 0 "[ . 1]" 1
93 1 16 ALA MB 1 24 TYR QE 4.000 . 4.750 2.808 1.924 3.338 . 0 0 "[ . 1]" 1
94 1 16 ALA MB 1 25 PHE HA 6.000 . 7.750 5.470 5.315 5.763 . 0 0 "[ . 1]" 1
95 1 17 LYS HA 1 18 THR H 2.500 . 2.800 2.374 2.207 2.658 . 0 0 "[ . 1]" 1
96 1 17 LYS HA 1 24 TYR H 4.000 . 4.750 3.162 1.927 4.202 . 0 0 "[ . 1]" 1
97 1 17 LYS HA 1 24 TYR QD 4.000 . 4.750 3.138 2.623 4.390 . 0 0 "[ . 1]" 1
98 1 17 LYS HA 1 24 TYR QE 5.000 . 5.750 3.148 2.127 4.471 . 0 0 "[ . 1]" 1
99 1 17 LYS HB3 1 18 THR H 3.000 . 3.400 3.343 2.448 4.273 0.873 1 1 "[+ . 1]" 1
100 1 18 THR HA 1 19 SER H 2.500 . 2.800 2.580 2.259 2.831 0.031 6 0 "[ . 1]" 1
101 1 18 THR HA 1 24 TYR QD 5.000 . 6.750 4.674 3.883 5.328 . 0 0 "[ . 1]" 1
102 1 18 THR HA 1 24 TYR QE 4.000 . 4.750 3.222 2.625 4.438 . 0 0 "[ . 1]" 1
103 1 18 THR HA 1 35 TRP HH2 5.000 . 6.750 5.405 4.257 6.131 . 0 0 "[ . 1]" 1
104 1 18 THR HB 1 24 TYR QD 5.000 . 6.750 5.375 4.705 6.280 . 0 0 "[ . 1]" 1
105 1 18 THR HB 1 24 TYR QE 5.000 . 6.750 4.851 4.001 6.171 . 0 0 "[ . 1]" 1
106 1 18 THR HB 1 35 TRP HH2 5.000 . 6.750 4.189 3.419 4.873 . 0 0 "[ . 1]" 1
107 1 18 THR HB 1 35 TRP HZ2 5.000 . 6.750 5.977 5.434 6.756 0.006 2 0 "[ . 1]" 1
108 1 18 THR MG 1 22 GLN HB3 5.000 . 6.750 2.935 1.886 4.165 . 0 0 "[ . 1]" 1
109 1 18 THR MG 1 22 GLN HG2 5.000 . 6.750 4.026 2.583 5.390 . 0 0 "[ . 1]" 1
110 1 18 THR MG 1 24 TYR QD 4.000 . 4.750 2.599 1.949 3.529 . 0 0 "[ . 1]" 1
111 1 18 THR MG 1 24 TYR QE 4.000 . 4.750 2.548 1.930 3.707 . 0 0 "[ . 1]" 1
112 1 18 THR MG 1 35 TRP HE3 5.000 . 6.750 4.507 3.741 5.043 . 0 0 "[ . 1]" 1
113 1 18 THR MG 1 35 TRP HH2 5.000 . 6.750 2.105 1.789 2.564 0.011 8 0 "[ . 1]" 1
114 1 18 THR MG 1 35 TRP HZ2 5.000 . 6.750 3.988 3.562 4.405 . 0 0 "[ . 1]" 1
115 1 18 THR MG 1 35 TRP HZ3 5.000 . 6.750 2.585 1.847 3.325 . 0 0 "[ . 1]" 1
116 1 22 GLN HB3 1 24 TYR QD 5.000 . 6.750 4.882 4.078 5.633 . 0 0 "[ . 1]" 1
117 1 22 GLN HB3 1 35 TRP HE3 5.000 . 6.750 5.648 3.418 6.637 . 0 0 "[ . 1]" 1
118 1 22 GLN HB3 1 35 TRP HH2 5.000 . 6.750 3.434 1.958 6.662 . 0 0 "[ . 1]" 1
119 1 22 GLN HB3 1 35 TRP HZ3 4.000 . 4.750 4.084 2.539 4.761 0.011 7 0 "[ . 1]" 1
120 1 22 GLN HG2 1 35 TRP HZ3 4.500 . 5.250 4.379 3.587 5.222 . 0 0 "[ . 1]" 1
121 1 22 GLN HG3 1 24 TYR QD 5.000 . 6.750 5.570 5.015 6.350 . 0 0 "[ . 1]" 1
122 1 22 GLN HG3 1 35 TRP HE3 5.000 . 6.750 4.747 2.398 6.163 . 0 0 "[ . 1]" 1
123 1 22 GLN HG3 1 35 TRP HH2 5.000 . 6.750 4.208 2.745 6.747 . 0 0 "[ . 1]" 1
124 1 22 GLN HG3 1 35 TRP HZ3 4.000 . 4.750 4.310 2.756 5.248 0.498 9 0 "[ . 1]" 1
125 1 23 ARG HA 1 24 TYR H 4.000 . 4.750 2.377 2.219 2.548 . 0 0 "[ . 1]" 1
126 1 23 ARG HB2 1 24 TYR H 4.000 . 4.750 3.801 2.381 4.440 . 0 0 "[ . 1]" 1
127 1 23 ARG HG3 1 24 TYR H 4.000 . 4.750 3.589 2.218 4.498 . 0 0 "[ . 1]" 1
128 1 24 TYR H 1 25 PHE QD 5.000 . 5.750 4.985 3.964 5.434 . 0 0 "[ . 1]" 1
129 1 24 TYR HA 1 25 PHE H 3.000 . 3.400 2.491 2.292 2.977 . 0 0 "[ . 1]" 1
130 1 24 TYR HA 1 25 PHE QD 4.000 . 4.750 3.361 2.699 3.991 . 0 0 "[ . 1]" 1
131 1 24 TYR HA 1 25 PHE QE 4.000 . 4.750 4.081 3.605 4.532 . 0 0 "[ . 1]" 1
132 1 24 TYR HA 1 35 TRP HE3 4.000 . 4.750 4.064 3.258 4.760 0.010 10 0 "[ . 1]" 1
133 1 24 TYR HA 1 35 TRP HZ3 4.000 . 4.750 4.641 4.265 4.785 0.035 6 0 "[ . 1]" 1
134 1 24 TYR HB2 1 35 TRP HE3 4.000 . 4.750 2.948 2.179 4.122 . 0 0 "[ . 1]" 1
135 1 24 TYR HB3 1 35 TRP HE3 3.000 . 3.400 2.564 2.131 3.024 . 0 0 "[ . 1]" 1
136 1 24 TYR QD 1 25 PHE H 4.000 . 4.750 3.608 2.695 4.137 . 0 0 "[ . 1]" 1
137 1 24 TYR QD 1 26 LEU HB2 5.000 . 5.750 3.558 2.614 4.275 . 0 0 "[ . 1]" 1
138 1 24 TYR QD 1 26 LEU HB3 5.000 . 5.750 4.786 4.212 5.705 . 0 0 "[ . 1]" 1
139 1 24 TYR QD 1 26 LEU MD2 5.000 . 5.750 4.936 4.438 5.401 . 0 0 "[ . 1]" 1
140 1 24 TYR QD 1 33 THR HA 5.000 . 5.750 3.101 1.915 4.479 . 0 0 "[ . 1]" 1
141 1 24 TYR QD 1 33 THR HB 3.000 . 3.400 2.204 1.924 3.582 0.182 8 0 "[ . 1]" 1
142 1 24 TYR QD 1 35 TRP HE3 4.000 . 4.750 3.870 2.837 4.439 . 0 0 "[ . 1]" 1
143 1 24 TYR QE 1 26 LEU HB2 5.000 . 5.750 2.742 1.944 3.557 . 0 0 "[ . 1]" 1
144 1 24 TYR QE 1 26 LEU HB3 5.500 . 6.250 4.001 3.656 4.739 . 0 0 "[ . 1]" 1
145 1 24 TYR QE 1 26 LEU MD1 5.000 . 5.750 2.078 1.882 2.912 . 0 0 "[ . 1]" 1
146 1 24 TYR QE 1 26 LEU MD2 4.500 . 5.250 3.664 3.460 3.983 . 0 0 "[ . 1]" 1
147 1 24 TYR QE 1 33 THR HB 4.000 . 4.750 3.397 2.564 4.439 . 0 0 "[ . 1]" 1
148 1 24 TYR QE 1 33 THR MG 4.500 . 5.250 2.167 1.791 3.529 0.009 10 0 "[ . 1]" 1
149 1 25 PHE HA 1 26 LEU H 2.500 . 2.800 2.666 2.151 3.270 0.470 8 0 "[ . 1]" 1
150 1 25 PHE HB2 1 26 LEU H 5.000 . 5.750 4.027 3.377 4.441 . 0 0 "[ . 1]" 1
151 1 25 PHE HB2 1 34 THR MG 4.000 . 4.750 2.898 2.257 3.878 . 0 0 "[ . 1]" 1
152 1 25 PHE HB3 1 26 LEU H 4.000 . 4.750 4.077 3.101 4.488 . 0 0 "[ . 1]" 1
153 1 25 PHE HB3 1 34 THR MG 5.000 . 5.750 4.070 3.671 4.659 . 0 0 "[ . 1]" 1
154 1 25 PHE QD 1 26 LEU H 5.000 . 5.750 4.337 3.829 4.778 . 0 0 "[ . 1]" 1
155 1 25 PHE QD 1 38 PRO HD2 5.000 . 5.750 3.391 2.547 4.146 . 0 0 "[ . 1]" 1
156 1 25 PHE QD 1 38 PRO HD3 4.000 . 4.750 3.741 2.456 4.290 . 0 0 "[ . 1]" 1
157 1 26 LEU HA 1 27 ASN H 2.500 . 2.800 2.349 2.258 2.487 . 0 0 "[ . 1]" 1
158 1 26 LEU HA 1 33 THR MG 4.500 . 5.250 2.292 1.919 2.799 . 0 0 "[ . 1]" 1
159 1 26 LEU HA 1 34 THR H 4.000 . 4.750 4.103 3.254 4.807 0.057 3 0 "[ . 1]" 1
160 1 27 ASN H 1 32 THR H 4.000 . 4.750 4.305 3.398 4.791 0.041 10 0 "[ . 1]" 1
161 1 27 ASN H 1 33 THR HA 4.000 . 4.750 2.669 1.925 4.697 . 0 0 "[ . 1]" 1
162 1 27 ASN HA 1 28 HIS H 2.500 . 2.800 2.528 2.200 2.867 0.067 8 0 "[ . 1]" 1
163 1 27 ASN HB3 1 32 THR H 4.000 . 4.750 3.094 1.944 4.838 0.088 7 0 "[ . 1]" 1
164 1 28 HIS HA 1 29 ILE H 4.000 . 4.750 3.361 3.060 3.561 . 0 0 "[ . 1]" 1
165 1 28 HIS HA 1 31 GLN H 5.000 . 5.750 4.125 2.994 5.416 . 0 0 "[ . 1]" 1
166 1 28 HIS HA 1 31 GLN HA 5.000 . 5.750 4.754 2.961 5.781 0.031 10 0 "[ . 1]" 1
167 1 28 HIS HB2 1 29 ILE H 5.000 . 5.750 4.098 3.675 4.519 . 0 0 "[ . 1]" 1
168 1 28 HIS HB3 1 29 ILE H 4.000 . 4.750 3.612 2.677 4.458 . 0 0 "[ . 1]" 1
169 1 29 ILE HB 1 30 ASP H 3.000 . 3.400 3.149 1.943 3.766 0.366 8 0 "[ . 1]" 1
170 1 29 ILE MD 1 30 ASP H 5.000 . 5.750 3.581 2.412 4.545 . 0 0 "[ . 1]" 1
171 1 29 ILE MD 1 30 ASP HB2 5.000 . 5.750 3.747 2.143 4.629 . 0 0 "[ . 1]" 1
172 1 29 ILE MD 1 30 ASP HB3 5.000 . 5.750 4.207 2.918 4.850 . 0 0 "[ . 1]" 1
173 1 29 ILE QG 1 30 ASP H 3.000 . 3.400 2.570 1.893 3.190 . 0 0 "[ . 1]" 1
174 1 30 ASP H 1 31 GLN H 3.000 . 3.400 2.498 1.935 3.239 . 0 0 "[ . 1]" 1
175 1 30 ASP HA 1 31 GLN H 4.000 . 4.750 3.308 2.842 3.600 . 0 0 "[ . 1]" 1
176 1 32 THR HA 1 33 THR H 2.500 . 2.800 2.593 2.260 2.848 0.048 9 0 "[ . 1]" 1
177 1 32 THR HB 1 33 THR H 2.500 . 2.800 2.390 1.897 2.858 0.058 10 0 "[ . 1]" 1
178 1 32 THR MG 1 33 THR H 5.000 . 5.750 3.337 1.915 3.760 . 0 0 "[ . 1]" 1
179 1 33 THR HA 1 34 THR H 3.000 . 3.400 2.277 2.182 2.846 . 0 0 "[ . 1]" 1
180 1 33 THR HB 1 34 THR H 3.000 . 3.400 3.250 2.069 3.518 0.118 9 0 "[ . 1]" 1
181 1 34 THR MG 1 35 TRP H 5.000 . 5.750 3.668 2.318 4.202 . 0 0 "[ . 1]" 1
182 1 36 GLN HA 1 37 ASP H 3.000 . 3.400 2.908 2.220 3.544 0.144 2 0 "[ . 1]" 1
183 1 39 ARG H 1 40 LYS H 3.000 . 3.400 2.967 2.084 3.610 0.210 7 0 "[ . 1]" 1
184 1 39 ARG HA 1 40 LYS H 4.000 . 4.750 3.020 2.274 3.590 . 0 0 "[ . 1]" 1
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