NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
472845 |
1qtg   |
4540 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qtg
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 188
_Distance_constraint_stats_list.Viol_count 83
_Distance_constraint_stats_list.Viol_total 256.990
_Distance_constraint_stats_list.Viol_max 11.263
_Distance_constraint_stats_list.Viol_rms 2.7276
_Distance_constraint_stats_list.Viol_average_all_restraints 1.3670
_Distance_constraint_stats_list.Viol_average_violations_only 3.0963
_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 MET 0.000 0.000 . 0 "[ ]"
1 8 PRO 14.150 4.491 1 1 [+]
1 9 GLN 0.081 0.067 1 0 "[ ]"
1 10 PHE 30.682 4.495 1 1 [+]
1 11 LEU 2.518 1.664 1 1 [+]
1 12 ASN 0.000 0.000 . 0 "[ ]"
1 13 ARG 0.039 0.025 1 0 "[ ]"
1 14 TRP 97.719 11.263 1 1 [+]
1 15 PRO 0.000 0.000 . 0 "[ ]"
1 18 VAL 0.001 0.001 1 0 "[ ]"
1 19 LEU 0.025 0.025 1 0 "[ ]"
1 22 VAL 0.000 0.000 . 0 "[ ]"
1 33 VAL 1.200 1.200 1 1 [+]
1 34 ASN 21.722 7.932 1 1 [+]
1 37 ILE 14.848 4.036 1 1 [+]
1 38 TYR 70.288 11.263 1 1 [+]
1 41 VAL 8.591 3.087 1 1 [+]
2 7 MET 0.000 0.000 . 0 "[ ]"
2 8 PRO 14.095 4.491 1 1 [+]
2 9 GLN 0.079 0.065 1 0 "[ ]"
2 10 PHE 30.625 4.494 1 1 [+]
2 11 LEU 2.492 1.666 1 1 [+]
2 12 ASN 0.000 0.000 . 0 "[ ]"
2 13 ARG 0.041 0.026 1 0 "[ ]"
2 14 TRP 97.762 11.263 1 1 [+]
2 15 PRO 0.000 0.000 . 0 "[ ]"
2 18 VAL 0.005 0.005 1 0 "[ ]"
2 19 LEU 0.033 0.025 1 0 "[ ]"
2 22 VAL 0.000 0.000 . 0 "[ ]"
2 33 VAL 1.127 1.127 1 1 [+]
2 34 ASN 21.715 7.930 1 1 [+]
2 37 ILE 14.793 4.034 1 1 [+]
2 38 TYR 70.290 11.263 1 1 [+]
2 41 VAL 8.596 3.089 1 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 MET HA 1 8 PRO QD 2.800 . 2.800 1.970 1.970 1.970 . 0 0 "[ ]" 1
2 1 7 MET HA 1 11 LEU QD 4.300 . 4.300 3.423 3.423 3.423 . 0 0 "[ ]" 1
3 1 7 MET QG 1 11 LEU QD 4.300 . 4.300 4.220 4.220 4.220 . 0 0 "[ ]" 1
4 1 7 MET QG 1 12 ASN H 6.000 . 6.000 4.579 4.579 4.579 . 0 0 "[ ]" 1
5 1 7 MET QG 1 14 TRP H 6.000 . 6.000 5.633 5.633 5.633 . 0 0 "[ ]" 1
6 1 8 PRO HA 1 9 GLN H 2.800 . 2.800 2.351 2.351 2.351 . 0 0 "[ ]" 1
7 1 8 PRO HA 1 10 PHE QD 4.300 . 4.300 7.040 7.040 7.040 2.740 1 1 [+] 1
8 1 8 PRO HA 1 10 PHE QE 4.300 . 4.300 8.791 8.791 8.791 4.491 1 1 [+] 1
9 1 8 PRO QB 1 9 GLN H 3.800 . 3.800 2.872 2.872 2.872 . 0 0 "[ ]" 1
10 1 8 PRO QB 1 10 PHE H 3.800 . 3.800 2.230 2.230 2.230 . 0 0 "[ ]" 1
11 1 8 PRO QB 1 10 PHE QD 3.300 . 3.300 4.688 4.688 4.688 1.388 1 1 [+] 1
12 1 8 PRO QB 1 10 PHE QE 3.800 . 3.800 6.317 6.317 6.317 2.517 1 1 [+] 1
13 1 8 PRO QB 1 11 LEU H 6.000 . 6.000 3.146 3.146 3.146 . 0 0 "[ ]" 1
14 1 8 PRO QB 1 11 LEU QD 3.800 . 3.800 3.428 3.428 3.428 . 0 0 "[ ]" 1
15 1 8 PRO QD 1 11 LEU QD 3.300 . 3.300 1.727 1.727 1.727 0.073 1 0 "[ ]" 1
16 1 8 PRO QD 1 19 LEU QD 3.800 . 3.800 2.895 2.895 2.895 . 0 0 "[ ]" 1
17 1 8 PRO QD 1 34 ASN H 6.000 . 6.000 5.601 5.601 5.601 . 0 0 "[ ]" 1
18 1 8 PRO QG 1 9 GLN H 6.000 . 6.000 4.403 4.403 4.403 . 0 0 "[ ]" 1
19 1 8 PRO QG 1 10 PHE H 6.000 . 6.000 2.956 2.956 2.956 . 0 0 "[ ]" 1
20 1 8 PRO QG 1 10 PHE QD 3.800 . 3.800 4.391 4.391 4.391 0.591 1 1 [+] 1
21 1 8 PRO QG 1 10 PHE QE 3.800 . 3.800 6.151 6.151 6.151 2.351 1 1 [+] 1
22 1 8 PRO QG 1 11 LEU H 6.000 . 6.000 2.084 2.084 2.084 . 0 0 "[ ]" 1
23 1 8 PRO QG 1 11 LEU QD 3.300 . 3.300 1.874 1.874 1.874 . 0 0 "[ ]" 1
24 1 9 GLN H 1 10 PHE H 3.800 . 3.800 2.817 2.817 2.817 . 0 0 "[ ]" 1
25 1 9 GLN H 1 11 LEU HG 6.000 . 6.000 6.067 6.067 6.067 0.067 1 0 "[ ]" 1
26 1 9 GLN HA 1 11 LEU H 6.000 . 6.000 4.676 4.676 4.676 . 0 0 "[ ]" 1
27 1 9 GLN HA 1 12 ASN H 4.000 . 4.000 3.753 3.753 3.753 . 0 0 "[ ]" 1
28 1 9 GLN HA 1 12 ASN QB 4.300 . 4.300 2.741 2.741 2.741 . 0 0 "[ ]" 1
29 1 9 GLN HA 1 12 ASN QD 4.000 . 4.000 2.994 2.994 2.994 . 0 0 "[ ]" 1
30 1 9 GLN HA 1 13 ARG H 6.000 . 6.000 6.014 6.014 6.014 0.014 1 0 "[ ]" 1
31 1 10 PHE H 1 10 PHE QD 3.800 . 3.800 4.219 4.219 4.219 0.419 1 0 "[ ]" 1
32 1 10 PHE H 1 11 LEU HG 4.300 . 4.300 3.733 3.733 3.733 . 0 0 "[ ]" 1
33 1 10 PHE HA 1 10 PHE QD 2.800 . 2.800 2.585 2.585 2.585 . 0 0 "[ ]" 1
34 1 10 PHE HA 1 14 TRP H 6.000 . 6.000 6.025 6.025 6.025 0.025 1 0 "[ ]" 1
35 1 10 PHE HA 1 34 ASN QD 3.800 . 3.800 8.295 8.295 8.295 4.495 1 1 [+] 1
36 1 10 PHE QD 1 11 LEU QD 2.800 . 2.800 2.616 2.616 2.616 . 0 0 "[ ]" 1
37 1 10 PHE QD 1 11 LEU HG 3.300 . 3.300 3.342 3.342 3.342 0.042 1 0 "[ ]" 1
38 1 10 PHE QE 1 11 LEU QD 3.300 . 3.300 3.949 3.949 3.949 0.649 1 1 [+] 1
39 1 10 PHE QE 1 11 LEU HG 3.800 . 3.800 5.464 5.464 5.464 1.664 1 1 [+] 1
40 1 10 PHE QE 1 14 TRP HZ2 3.300 . 3.300 3.296 3.296 3.296 . 0 0 "[ ]" 1
41 1 10 PHE QE 1 33 VAL QG 2.800 . 2.800 4.000 4.000 4.000 1.200 1 1 [+] 1
42 1 10 PHE QE 1 34 ASN HA 2.800 . 2.800 7.187 7.187 7.187 4.387 1 1 [+] 1
43 1 10 PHE QE 1 37 ILE HB 3.300 . 3.300 6.078 6.078 6.078 2.778 1 1 [+] 1
44 1 10 PHE QE 1 37 ILE MG 2.800 . 2.800 3.747 3.747 3.747 0.947 1 1 [+] 1
45 1 11 LEU H 1 11 LEU HG 3.300 . 3.300 1.942 1.942 1.942 . 0 0 "[ ]" 1
46 1 11 LEU H 1 12 ASN H 3.300 . 3.300 2.527 2.527 2.527 . 0 0 "[ ]" 1
47 1 11 LEU HA 1 11 LEU QD 2.800 . 2.800 1.858 1.858 1.858 . 0 0 "[ ]" 1
48 1 11 LEU QD 1 14 TRP HE1 4.300 . 4.300 4.109 4.109 4.109 . 0 0 "[ ]" 1
49 1 11 LEU QD 1 14 TRP HE3 3.800 . 3.800 2.438 2.438 2.438 . 0 0 "[ ]" 1
50 1 11 LEU QD 1 14 TRP HZ2 3.800 . 3.800 3.691 3.691 3.691 . 0 0 "[ ]" 1
51 1 11 LEU QD 1 14 TRP HZ3 4.300 . 4.300 2.603 2.603 2.603 . 0 0 "[ ]" 1
52 1 11 LEU QD 1 19 LEU QD 3.300 . 3.300 2.679 2.679 2.679 . 0 0 "[ ]" 1
53 1 11 LEU QD 1 33 VAL H 6.000 . 6.000 5.536 5.536 5.536 . 0 0 "[ ]" 1
54 1 11 LEU QD 1 33 VAL QG 2.800 . 2.800 1.861 1.861 1.861 . 0 0 "[ ]" 1
55 1 11 LEU QD 1 37 ILE H 6.000 . 6.000 5.224 5.224 5.224 . 0 0 "[ ]" 1
56 1 11 LEU QD 1 37 ILE MD 3.300 . 3.300 2.003 2.003 2.003 . 0 0 "[ ]" 1
57 1 11 LEU HG 1 14 TRP H 6.000 . 6.000 6.024 6.024 6.024 0.024 1 0 "[ ]" 1
58 1 12 ASN H 1 13 ARG H 3.800 . 3.800 2.865 2.865 2.865 . 0 0 "[ ]" 1
59 1 12 ASN HA 1 14 TRP H 4.000 . 4.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
60 1 13 ARG H 1 14 TRP HD1 3.800 . 3.800 3.730 3.730 3.730 . 0 0 "[ ]" 1
61 1 13 ARG HA 1 14 TRP H 3.300 . 3.300 3.325 3.325 3.325 0.025 1 0 "[ ]" 1
62 1 13 ARG QB 1 14 TRP HD1 3.800 . 3.800 2.544 2.544 2.544 . 0 0 "[ ]" 1
63 1 14 TRP H 1 14 TRP HD1 3.300 . 3.300 2.803 2.803 2.803 . 0 0 "[ ]" 1
64 1 14 TRP H 1 18 VAL HB 6.000 . 6.000 6.001 6.001 6.001 0.001 1 0 "[ ]" 1
65 1 14 TRP H 1 19 LEU QD 3.800 . 3.800 2.825 2.825 2.825 . 0 0 "[ ]" 1
66 1 14 TRP HA 1 14 TRP HD1 2.800 . 2.800 2.304 2.304 2.304 . 0 0 "[ ]" 1
67 1 14 TRP QB 1 38 TYR QE 3.800 . 3.800 15.063 15.063 15.063 11.263 1 1 [+] 1
68 1 14 TRP HD1 1 15 PRO QD 4.300 . 4.300 3.862 3.862 3.862 . 0 0 "[ ]" 1
69 1 14 TRP HD1 1 38 TYR QD 3.800 . 3.800 14.724 14.724 14.724 10.924 1 1 [+] 1
70 1 14 TRP HE1 1 34 ASN QD 3.800 . 3.800 11.732 11.732 11.732 7.932 1 1 [+] 1
71 1 14 TRP HE1 1 38 TYR QB 3.800 . 3.800 12.104 12.104 12.104 8.304 1 1 [+] 1
72 1 14 TRP HE3 1 18 VAL HB 3.800 . 3.800 2.733 2.733 2.733 . 0 0 "[ ]" 1
73 1 14 TRP HE3 1 19 LEU HA 3.800 . 3.800 3.697 3.697 3.697 . 0 0 "[ ]" 1
74 1 14 TRP HE3 1 19 LEU QD 2.800 . 2.800 2.793 2.793 2.793 . 0 0 "[ ]" 1
75 1 14 TRP HE3 1 19 LEU HG 3.800 . 3.800 3.718 3.718 3.718 . 0 0 "[ ]" 1
76 1 14 TRP HE3 1 22 VAL MG2 3.800 . 3.800 3.023 3.023 3.023 . 0 0 "[ ]" 1
77 1 14 TRP HE3 1 38 TYR QD 3.800 . 3.800 12.860 12.860 12.860 9.060 1 1 [+] 1
78 1 14 TRP HE3 1 38 TYR QE 3.800 . 3.800 14.909 14.909 14.909 11.109 1 1 [+] 1
79 1 14 TRP HH2 1 37 ILE MD 3.300 . 3.300 2.408 2.408 2.408 . 0 0 "[ ]" 1
80 1 14 TRP HH2 1 37 ILE QG 3.300 . 3.300 4.445 4.445 4.445 1.145 1 1 [+] 1
81 1 14 TRP HH2 1 37 ILE MG 2.800 . 2.800 3.029 3.029 3.029 0.229 1 0 "[ ]" 1
82 1 14 TRP HH2 1 41 VAL QG 3.300 . 3.300 4.806 4.806 4.806 1.506 1 1 [+] 1
83 1 14 TRP HZ2 1 34 ASN HA 4.300 . 4.300 9.208 9.208 9.208 4.908 1 1 [+] 1
84 1 14 TRP HZ2 1 37 ILE HB 3.300 . 3.300 7.336 7.336 7.336 4.036 1 1 [+] 1
85 1 14 TRP HZ2 1 37 ILE MD 3.800 . 3.800 3.999 3.999 3.999 0.199 1 0 "[ ]" 1
86 1 14 TRP HZ2 1 37 ILE QG 3.800 . 3.800 6.182 6.182 6.182 2.382 1 1 [+] 1
87 1 14 TRP HZ2 1 37 ILE MG 2.800 . 2.800 4.262 4.262 4.262 1.462 1 1 [+] 1
88 1 14 TRP HZ2 1 38 TYR H 3.800 . 3.800 9.464 9.464 9.464 5.664 1 1 [+] 1
89 1 14 TRP HZ2 1 38 TYR QD 3.800 . 3.800 10.596 10.596 10.596 6.796 1 1 [+] 1
90 1 14 TRP HZ3 1 22 VAL MG2 3.300 . 3.300 2.526 2.526 2.526 . 0 0 "[ ]" 1
91 1 14 TRP HZ3 1 37 ILE MD 3.300 . 3.300 2.622 2.622 2.622 . 0 0 "[ ]" 1
92 1 14 TRP HZ3 1 37 ILE QG 3.800 . 3.800 4.271 4.271 4.271 0.471 1 0 "[ ]" 1
93 1 14 TRP HZ3 1 38 TYR QD 3.800 . 3.800 10.968 10.968 10.968 7.168 1 1 [+] 1
94 1 14 TRP HZ3 1 41 VAL QG 3.300 . 3.300 6.387 6.387 6.387 3.087 1 1 [+] 1
95 2 7 MET HA 2 8 PRO QD 2.800 . 2.800 1.971 1.971 1.971 . 0 0 "[ ]" 1
96 2 7 MET HA 2 11 LEU QD 4.300 . 4.300 3.426 3.426 3.426 . 0 0 "[ ]" 1
97 2 7 MET QG 2 11 LEU QD 4.300 . 4.300 4.166 4.166 4.166 . 0 0 "[ ]" 1
98 2 7 MET QG 2 12 ASN H 6.000 . 6.000 4.578 4.578 4.578 . 0 0 "[ ]" 1
99 2 7 MET QG 2 14 TRP H 6.000 . 6.000 5.633 5.633 5.633 . 0 0 "[ ]" 1
100 2 8 PRO HA 2 9 GLN H 2.800 . 2.800 2.352 2.352 2.352 . 0 0 "[ ]" 1
101 2 8 PRO HA 2 10 PHE QD 4.300 . 4.300 7.039 7.039 7.039 2.739 1 1 [+] 1
102 2 8 PRO HA 2 10 PHE QE 4.300 . 4.300 8.791 8.791 8.791 4.491 1 1 [+] 1
103 2 8 PRO QB 2 9 GLN H 3.800 . 3.800 2.871 2.871 2.871 . 0 0 "[ ]" 1
104 2 8 PRO QB 2 10 PHE H 3.800 . 3.800 2.229 2.229 2.229 . 0 0 "[ ]" 1
105 2 8 PRO QB 2 10 PHE QD 3.300 . 3.300 4.688 4.688 4.688 1.388 1 1 [+] 1
106 2 8 PRO QB 2 10 PHE QE 3.800 . 3.800 6.317 6.317 6.317 2.517 1 1 [+] 1
107 2 8 PRO QB 2 11 LEU H 6.000 . 6.000 3.146 3.146 3.146 . 0 0 "[ ]" 1
108 2 8 PRO QB 2 11 LEU QD 3.800 . 3.800 3.399 3.399 3.399 . 0 0 "[ ]" 1
109 2 8 PRO QD 2 11 LEU QD 3.300 . 3.300 1.892 1.892 1.892 . 0 0 "[ ]" 1
110 2 8 PRO QD 2 19 LEU QD 3.800 . 3.800 3.069 3.069 3.069 . 0 0 "[ ]" 1
111 2 8 PRO QD 2 34 ASN H 6.000 . 6.000 5.600 5.600 5.600 . 0 0 "[ ]" 1
112 2 8 PRO QG 2 9 GLN H 6.000 . 6.000 4.403 4.403 4.403 . 0 0 "[ ]" 1
113 2 8 PRO QG 2 10 PHE H 6.000 . 6.000 2.954 2.954 2.954 . 0 0 "[ ]" 1
114 2 8 PRO QG 2 10 PHE QD 3.800 . 3.800 4.390 4.390 4.390 0.590 1 1 [+] 1
115 2 8 PRO QG 2 10 PHE QE 3.800 . 3.800 6.151 6.151 6.151 2.351 1 1 [+] 1
116 2 8 PRO QG 2 11 LEU H 6.000 . 6.000 2.083 2.083 2.083 . 0 0 "[ ]" 1
117 2 8 PRO QG 2 11 LEU QD 3.300 . 3.300 1.781 1.781 1.781 0.019 1 0 "[ ]" 1
118 2 9 GLN H 2 10 PHE H 3.800 . 3.800 2.816 2.816 2.816 . 0 0 "[ ]" 1
119 2 9 GLN H 2 11 LEU HG 6.000 . 6.000 6.065 6.065 6.065 0.065 1 0 "[ ]" 1
120 2 9 GLN HA 2 11 LEU H 6.000 . 6.000 4.678 4.678 4.678 . 0 0 "[ ]" 1
121 2 9 GLN HA 2 12 ASN H 4.000 . 4.000 3.754 3.754 3.754 . 0 0 "[ ]" 1
122 2 9 GLN HA 2 12 ASN QB 4.300 . 4.300 2.741 2.741 2.741 . 0 0 "[ ]" 1
123 2 9 GLN HA 2 12 ASN QD 4.000 . 4.000 2.994 2.994 2.994 . 0 0 "[ ]" 1
124 2 9 GLN HA 2 13 ARG H 6.000 . 6.000 6.015 6.015 6.015 0.015 1 0 "[ ]" 1
125 2 10 PHE H 2 10 PHE QD 3.800 . 3.800 4.219 4.219 4.219 0.419 1 0 "[ ]" 1
126 2 10 PHE H 2 11 LEU HG 4.300 . 4.300 3.730 3.730 3.730 . 0 0 "[ ]" 1
127 2 10 PHE HA 2 10 PHE QD 2.800 . 2.800 2.585 2.585 2.585 . 0 0 "[ ]" 1
128 2 10 PHE HA 2 14 TRP H 6.000 . 6.000 6.025 6.025 6.025 0.025 1 0 "[ ]" 1
129 2 10 PHE HA 2 34 ASN QD 3.800 . 3.800 8.294 8.294 8.294 4.494 1 1 [+] 1
130 2 10 PHE QD 2 11 LEU QD 2.800 . 2.800 2.699 2.699 2.699 . 0 0 "[ ]" 1
131 2 10 PHE QD 2 11 LEU HG 3.300 . 3.300 3.343 3.343 3.343 0.043 1 0 "[ ]" 1
132 2 10 PHE QE 2 11 LEU QD 3.300 . 3.300 3.977 3.977 3.977 0.677 1 1 [+] 1
133 2 10 PHE QE 2 11 LEU HG 3.800 . 3.800 5.466 5.466 5.466 1.666 1 1 [+] 1
134 2 10 PHE QE 2 14 TRP HZ2 3.300 . 3.300 3.295 3.295 3.295 . 0 0 "[ ]" 1
135 2 10 PHE QE 2 33 VAL QG 2.800 . 2.800 3.927 3.927 3.927 1.127 1 1 [+] 1
136 2 10 PHE QE 2 34 ASN HA 2.800 . 2.800 7.186 7.186 7.186 4.386 1 1 [+] 1
137 2 10 PHE QE 2 37 ILE HB 3.300 . 3.300 6.078 6.078 6.078 2.778 1 1 [+] 1
138 2 10 PHE QE 2 37 ILE MG 2.800 . 2.800 3.735 3.735 3.735 0.935 1 1 [+] 1
139 2 11 LEU H 2 11 LEU HG 3.300 . 3.300 1.939 1.939 1.939 . 0 0 "[ ]" 1
140 2 11 LEU H 2 12 ASN H 3.300 . 3.300 2.528 2.528 2.528 . 0 0 "[ ]" 1
141 2 11 LEU HA 2 11 LEU QD 2.800 . 2.800 1.841 1.841 1.841 . 0 0 "[ ]" 1
142 2 11 LEU QD 2 14 TRP HE1 4.300 . 4.300 4.087 4.087 4.087 . 0 0 "[ ]" 1
143 2 11 LEU QD 2 14 TRP HE3 3.800 . 3.800 2.374 2.374 2.374 . 0 0 "[ ]" 1
144 2 11 LEU QD 2 14 TRP HZ2 3.800 . 3.800 3.684 3.684 3.684 . 0 0 "[ ]" 1
145 2 11 LEU QD 2 14 TRP HZ3 4.300 . 4.300 2.609 2.609 2.609 . 0 0 "[ ]" 1
146 2 11 LEU QD 2 19 LEU QD 3.300 . 3.300 2.694 2.694 2.694 . 0 0 "[ ]" 1
147 2 11 LEU QD 2 33 VAL H 6.000 . 6.000 5.524 5.524 5.524 . 0 0 "[ ]" 1
148 2 11 LEU QD 2 33 VAL QG 2.800 . 2.800 1.906 1.906 1.906 . 0 0 "[ ]" 1
149 2 11 LEU QD 2 37 ILE H 6.000 . 6.000 5.246 5.246 5.246 . 0 0 "[ ]" 1
150 2 11 LEU QD 2 37 ILE MD 3.300 . 3.300 1.887 1.887 1.887 . 0 0 "[ ]" 1
151 2 11 LEU HG 2 14 TRP H 6.000 . 6.000 6.023 6.023 6.023 0.023 1 0 "[ ]" 1
152 2 12 ASN H 2 13 ARG H 3.800 . 3.800 2.864 2.864 2.864 . 0 0 "[ ]" 1
153 2 12 ASN HA 2 14 TRP H 4.000 . 4.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
154 2 13 ARG H 2 14 TRP HD1 3.800 . 3.800 3.729 3.729 3.729 . 0 0 "[ ]" 1
155 2 13 ARG HA 2 14 TRP H 3.300 . 3.300 3.326 3.326 3.326 0.026 1 0 "[ ]" 1
156 2 13 ARG QB 2 14 TRP HD1 3.800 . 3.800 2.542 2.542 2.542 . 0 0 "[ ]" 1
157 2 14 TRP H 2 14 TRP HD1 3.300 . 3.300 2.803 2.803 2.803 . 0 0 "[ ]" 1
158 2 14 TRP H 2 18 VAL HB 6.000 . 6.000 6.005 6.005 6.005 0.005 1 0 "[ ]" 1
159 2 14 TRP H 2 19 LEU QD 3.800 . 3.800 2.806 2.806 2.806 . 0 0 "[ ]" 1
160 2 14 TRP HA 2 14 TRP HD1 2.800 . 2.800 2.305 2.305 2.305 . 0 0 "[ ]" 1
161 2 14 TRP QB 2 38 TYR QE 3.800 . 3.800 15.063 15.063 15.063 11.263 1 1 [+] 1
162 2 14 TRP HD1 2 15 PRO QD 4.300 . 4.300 3.863 3.863 3.863 . 0 0 "[ ]" 1
163 2 14 TRP HD1 2 38 TYR QD 3.800 . 3.800 14.725 14.725 14.725 10.925 1 1 [+] 1
164 2 14 TRP HE1 2 34 ASN QD 3.800 . 3.800 11.730 11.730 11.730 7.930 1 1 [+] 1
165 2 14 TRP HE1 2 38 TYR QB 3.800 . 3.800 12.103 12.103 12.103 8.303 1 1 [+] 1
166 2 14 TRP HE3 2 18 VAL HB 3.800 . 3.800 2.727 2.727 2.727 . 0 0 "[ ]" 1
167 2 14 TRP HE3 2 19 LEU HA 3.800 . 3.800 3.699 3.699 3.699 . 0 0 "[ ]" 1
168 2 14 TRP HE3 2 19 LEU QD 2.800 . 2.800 2.808 2.808 2.808 0.008 1 0 "[ ]" 1
169 2 14 TRP HE3 2 19 LEU HG 3.800 . 3.800 3.719 3.719 3.719 . 0 0 "[ ]" 1
170 2 14 TRP HE3 2 22 VAL MG2 3.800 . 3.800 3.176 3.176 3.176 . 0 0 "[ ]" 1
171 2 14 TRP HE3 2 38 TYR QD 3.800 . 3.800 12.861 12.861 12.861 9.061 1 1 [+] 1
172 2 14 TRP HE3 2 38 TYR QE 3.800 . 3.800 14.910 14.910 14.910 11.110 1 1 [+] 1
173 2 14 TRP HH2 2 37 ILE MD 3.300 . 3.300 2.444 2.444 2.444 . 0 0 "[ ]" 1
174 2 14 TRP HH2 2 37 ILE QG 3.300 . 3.300 4.446 4.446 4.446 1.146 1 1 [+] 1
175 2 14 TRP HH2 2 37 ILE MG 2.800 . 2.800 3.022 3.022 3.022 0.222 1 0 "[ ]" 1
176 2 14 TRP HH2 2 41 VAL QG 3.300 . 3.300 4.807 4.807 4.807 1.507 1 1 [+] 1
177 2 14 TRP HZ2 2 34 ASN HA 4.300 . 4.300 9.206 9.206 9.206 4.906 1 1 [+] 1
178 2 14 TRP HZ2 2 37 ILE HB 3.300 . 3.300 7.334 7.334 7.334 4.034 1 1 [+] 1
179 2 14 TRP HZ2 2 37 ILE MD 3.800 . 3.800 4.024 4.024 4.024 0.224 1 0 "[ ]" 1
180 2 14 TRP HZ2 2 37 ILE QG 3.800 . 3.800 6.182 6.182 6.182 2.382 1 1 [+] 1
181 2 14 TRP HZ2 2 37 ILE MG 2.800 . 2.800 4.273 4.273 4.273 1.473 1 1 [+] 1
182 2 14 TRP HZ2 2 38 TYR H 3.800 . 3.800 9.462 9.462 9.462 5.662 1 1 [+] 1
183 2 14 TRP HZ2 2 38 TYR QD 3.800 . 3.800 10.595 10.595 10.595 6.795 1 1 [+] 1
184 2 14 TRP HZ3 2 22 VAL MG2 3.300 . 3.300 2.354 2.354 2.354 . 0 0 "[ ]" 1
185 2 14 TRP HZ3 2 37 ILE MD 3.300 . 3.300 2.569 2.569 2.569 . 0 0 "[ ]" 1
186 2 14 TRP HZ3 2 37 ILE QG 3.800 . 3.800 4.273 4.273 4.273 0.473 1 0 "[ ]" 1
187 2 14 TRP HZ3 2 38 TYR QD 3.800 . 3.800 10.970 10.970 10.970 7.170 1 1 [+] 1
188 2 14 TRP HZ3 2 41 VAL QG 3.300 . 3.300 6.389 6.389 6.389 3.089 1 1 [+] 1
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