NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396992 |
1srb   |
1811 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1srb
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 215
_Distance_constraint_stats_list.Viol_count 221
_Distance_constraint_stats_list.Viol_total 282.080
_Distance_constraint_stats_list.Viol_max 0.274
_Distance_constraint_stats_list.Viol_rms 0.0450
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0131
_Distance_constraint_stats_list.Viol_average_violations_only 0.1276
_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 1 CYS 1.922 0.203 1 0 "[ . 1]"
1 2 SER 0.000 0.000 . 0 "[ . 1]"
1 3 CYS 2.151 0.210 4 0 "[ . 1]"
1 4 LYS 0.172 0.079 1 0 "[ . 1]"
1 5 ASP 1.626 0.222 1 0 "[ . 1]"
1 6 MET 2.299 0.212 9 0 "[ . 1]"
1 7 THR 0.000 0.000 . 0 "[ . 1]"
1 8 ASP 2.392 0.240 9 0 "[ . 1]"
1 9 LYS 3.149 0.215 9 0 "[ . 1]"
1 10 GLU 0.296 0.108 8 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 LEU 3.913 0.186 5 0 "[ . 1]"
1 13 TYR 1.324 0.139 8 0 "[ . 1]"
1 14 PHE 0.000 0.000 . 0 "[ . 1]"
1 15 CYS 1.957 0.188 10 0 "[ . 1]"
1 16 HIS 0.630 0.140 1 0 "[ . 1]"
1 17 GLN 3.127 0.236 2 0 "[ . 1]"
1 18 ASP 3.039 0.232 10 0 "[ . 1]"
1 19 VAL 2.199 0.274 5 0 "[ . 1]"
1 20 ILE 1.669 0.274 5 0 "[ . 1]"
1 21 TRP 0.560 0.186 6 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 1 CYS HA 1 1 CYS HB2 0.000 . 2.800 2.992 2.984 3.003 0.203 1 0 "[ . 1]" 1
2 1 1 CYS HA 1 1 CYS HB3 0.000 . 2.800 2.474 2.371 2.593 . 0 0 "[ . 1]" 1
3 1 1 CYS HA 1 2 SER H 0.000 . 2.800 2.460 2.231 2.605 . 0 0 "[ . 1]" 1
4 1 1 CYS QB 1 15 CYS HA 0.000 . 5.900 4.513 3.531 5.108 . 0 0 "[ . 1]" 1
5 1 1 CYS HB2 1 2 SER H 0.000 . 5.000 3.445 2.927 4.509 . 0 0 "[ . 1]" 1
6 1 1 CYS HB3 1 2 SER H 0.000 . 5.000 2.507 1.887 4.202 . 0 0 "[ . 1]" 1
7 1 2 SER H 1 2 SER QB 0.000 . 3.400 2.611 2.491 3.001 . 0 0 "[ . 1]" 1
8 1 2 SER H 1 3 CYS H 0.000 . 5.000 4.146 3.572 4.464 . 0 0 "[ . 1]" 1
9 1 3 CYS H 1 3 CYS HB2 0.000 . 2.800 2.608 2.504 2.739 . 0 0 "[ . 1]" 1
10 1 3 CYS H 1 4 LYS H 0.000 . 3.500 3.006 1.894 3.579 0.079 1 0 "[ . 1]" 1
11 1 3 CYS HA 1 3 CYS HB2 0.000 . 2.800 2.998 2.987 3.010 0.210 4 0 "[ . 1]" 1
12 1 3 CYS HA 1 3 CYS HB3 0.000 . 2.800 2.452 2.377 2.500 . 0 0 "[ . 1]" 1
13 1 3 CYS HA 1 4 LYS H 0.000 . 3.500 2.727 2.309 3.515 0.015 8 0 "[ . 1]" 1
14 1 3 CYS HA 1 6 MET ME 0.000 . 4.500 2.686 2.282 3.047 . 0 0 "[ . 1]" 1
15 1 3 CYS HA 1 11 CYS QB 0.000 . 4.500 3.562 3.304 3.865 . 0 0 "[ . 1]" 1
16 1 3 CYS HB3 1 6 MET HB2 0.000 . 3.500 2.696 2.090 3.332 . 0 0 "[ . 1]" 1
17 1 3 CYS HB3 1 6 MET ME 0.000 . 6.000 3.922 2.879 4.534 . 0 0 "[ . 1]" 1
18 1 4 LYS H 1 4 LYS QB 0.000 . 3.400 2.432 2.203 2.848 . 0 0 "[ . 1]" 1
19 1 4 LYS HA 1 4 LYS QG 0.000 . 3.800 2.587 2.266 3.378 . 0 0 "[ . 1]" 1
20 1 4 LYS HA 1 5 ASP H 0.000 . 2.800 2.165 2.024 2.470 . 0 0 "[ . 1]" 1
21 1 4 LYS QB 1 5 ASP H 0.000 . 6.000 3.549 2.340 4.002 . 0 0 "[ . 1]" 1
22 1 5 ASP H 1 6 MET H 0.000 . 5.000 2.644 1.883 3.182 . 0 0 "[ . 1]" 1
23 1 5 ASP HA 1 5 ASP HB2 0.000 . 2.800 2.723 2.540 3.019 0.219 9 0 "[ . 1]" 1
24 1 5 ASP HA 1 5 ASP HB3 0.000 . 2.800 2.802 2.411 3.022 0.222 1 0 "[ . 1]" 1
25 1 6 MET H 1 6 MET HB2 0.000 . 2.800 2.670 2.466 2.746 . 0 0 "[ . 1]" 1
26 1 6 MET H 1 6 MET HG2 0.000 . 5.000 4.062 2.956 4.811 . 0 0 "[ . 1]" 1
27 1 6 MET H 1 6 MET HG3 0.000 . 5.000 3.439 3.183 3.820 . 0 0 "[ . 1]" 1
28 1 6 MET HA 1 6 MET HB3 0.000 . 2.800 2.527 2.436 2.639 . 0 0 "[ . 1]" 1
29 1 6 MET HA 1 6 MET ME 0.000 . 6.000 4.654 4.319 4.788 . 0 0 "[ . 1]" 1
30 1 6 MET HA 1 6 MET HG2 0.000 . 3.500 2.943 2.403 3.600 0.100 7 0 "[ . 1]" 1
31 1 6 MET HA 1 6 MET QG 0.000 . 3.100 2.393 2.262 2.635 . 0 0 "[ . 1]" 1
32 1 6 MET HA 1 6 MET HG3 0.000 . 3.500 2.882 2.304 3.712 0.212 9 0 "[ . 1]" 1
33 1 6 MET HB2 1 6 MET HG2 0.000 . 2.800 2.819 2.585 2.975 0.175 8 0 "[ . 1]" 1
34 1 6 MET HB2 1 6 MET HG3 0.000 . 2.800 2.620 2.222 2.970 0.170 7 0 "[ . 1]" 1
35 1 6 MET HB2 1 7 THR H 0.000 . 5.000 3.195 2.962 3.437 . 0 0 "[ . 1]" 1
36 1 6 MET HB2 1 11 CYS QB 0.000 . 4.500 3.217 2.826 4.109 . 0 0 "[ . 1]" 1
37 1 6 MET HB3 1 6 MET HG2 0.000 . 2.800 2.445 2.204 2.972 0.172 9 0 "[ . 1]" 1
38 1 6 MET HB3 1 6 MET HG3 0.000 . 2.800 2.813 2.565 2.960 0.160 8 0 "[ . 1]" 1
39 1 6 MET HB3 1 7 THR H 0.000 . 3.500 2.040 1.859 2.278 . 0 0 "[ . 1]" 1
40 1 6 MET ME 1 14 PHE QB 0.000 . 4.800 3.594 3.488 3.686 . 0 0 "[ . 1]" 1
41 1 6 MET ME 1 14 PHE QD 0.000 . 8.000 2.217 2.099 2.382 . 0 0 "[ . 1]" 1
42 1 6 MET ME 1 14 PHE QE 0.000 . 8.000 2.525 2.057 2.904 . 0 0 "[ . 1]" 1
43 1 6 MET HG2 1 7 THR H 0.000 . 5.000 4.121 3.781 4.680 . 0 0 "[ . 1]" 1
44 1 6 MET HG3 1 7 THR H 0.000 . 5.000 4.407 3.993 4.786 . 0 0 "[ . 1]" 1
45 1 7 THR H 1 7 THR MG 0.000 . 3.800 2.313 1.977 2.574 . 0 0 "[ . 1]" 1
46 1 7 THR H 1 8 ASP H 0.000 . 5.000 3.854 2.380 4.510 . 0 0 "[ . 1]" 1
47 1 7 THR H 1 10 GLU QB 0.000 . 4.500 2.875 2.079 3.286 . 0 0 "[ . 1]" 1
48 1 7 THR HA 1 7 THR HB 0.000 . 2.800 2.534 2.509 2.599 . 0 0 "[ . 1]" 1
49 1 7 THR MG 1 9 LYS H 0.000 . 6.000 4.496 3.033 5.151 . 0 0 "[ . 1]" 1
50 1 8 ASP H 1 9 LYS H 0.000 . 5.000 2.618 2.213 3.710 . 0 0 "[ . 1]" 1
51 1 8 ASP HA 1 8 ASP HB2 0.000 . 2.800 2.823 2.480 3.017 0.217 1 0 "[ . 1]" 1
52 1 8 ASP HA 1 8 ASP HB3 0.000 . 2.800 2.777 2.481 3.040 0.240 9 0 "[ . 1]" 1
53 1 8 ASP HA 1 9 LYS H 0.000 . 3.500 3.537 3.503 3.571 0.071 6 0 "[ . 1]" 1
54 1 8 ASP HA 1 11 CYS QB 0.000 . 3.800 2.769 2.349 3.189 . 0 0 "[ . 1]" 1
55 1 8 ASP HB2 1 9 LYS H 0.000 . 3.500 2.714 2.027 3.525 0.025 9 0 "[ . 1]" 1
56 1 8 ASP HB3 1 9 LYS H 0.000 . 3.500 2.529 1.953 3.155 . 0 0 "[ . 1]" 1
57 1 9 LYS H 1 9 LYS HA 0.000 . 2.800 2.755 2.697 2.790 . 0 0 "[ . 1]" 1
58 1 9 LYS H 1 9 LYS HB2 0.000 . 3.500 2.260 2.082 2.380 . 0 0 "[ . 1]" 1
59 1 9 LYS H 1 9 LYS HB3 0.000 . 2.800 2.784 2.649 2.948 0.148 6 0 "[ . 1]" 1
60 1 9 LYS H 1 9 LYS QD 0.000 . 6.000 4.518 3.657 4.963 . 0 0 "[ . 1]" 1
61 1 9 LYS H 1 9 LYS HG2 0.000 . 5.000 4.496 4.076 4.691 . 0 0 "[ . 1]" 1
62 1 9 LYS H 1 9 LYS HG3 0.000 . 5.000 4.366 4.247 4.527 . 0 0 "[ . 1]" 1
63 1 9 LYS H 1 10 GLU H 0.000 . 3.500 3.017 2.874 3.138 . 0 0 "[ . 1]" 1
64 1 9 LYS H 1 10 GLU QB 0.000 . 6.000 4.895 4.694 5.052 . 0 0 "[ . 1]" 1
65 1 9 LYS H 1 12 LEU H 0.000 . 5.000 4.940 4.847 5.037 0.037 6 0 "[ . 1]" 1
66 1 9 LYS HA 1 9 LYS HB2 0.000 . 2.800 2.558 2.473 2.683 . 0 0 "[ . 1]" 1
67 1 9 LYS HA 1 9 LYS HB3 0.000 . 2.800 2.995 2.977 3.015 0.215 9 0 "[ . 1]" 1
68 1 9 LYS HA 1 9 LYS QD 0.000 . 4.500 3.677 2.359 4.137 . 0 0 "[ . 1]" 1
69 1 9 LYS HA 1 9 LYS HG2 0.000 . 3.500 3.020 2.220 3.669 0.169 5 0 "[ . 1]" 1
70 1 9 LYS HA 1 9 LYS HG3 0.000 . 3.500 2.627 2.298 3.568 0.068 6 0 "[ . 1]" 1
71 1 9 LYS HA 1 12 LEU QD 0.000 . 7.600 3.488 3.153 3.844 . 0 0 "[ . 1]" 1
72 1 9 LYS HB2 1 10 GLU H 0.000 . 5.000 3.605 3.307 3.819 . 0 0 "[ . 1]" 1
73 1 9 LYS HB3 1 10 GLU H 0.000 . 5.000 2.347 2.118 2.680 . 0 0 "[ . 1]" 1
74 1 9 LYS QE 1 12 LEU QD 0.000 . 8.600 4.961 3.753 5.584 . 0 0 "[ . 1]" 1
75 1 10 GLU H 1 10 GLU QB 0.000 . 3.400 2.415 2.205 2.623 . 0 0 "[ . 1]" 1
76 1 10 GLU H 1 11 CYS H 0.000 . 5.000 2.833 2.498 3.158 . 0 0 "[ . 1]" 1
77 1 10 GLU H 1 12 LEU H 0.000 . 5.000 4.276 3.910 4.565 . 0 0 "[ . 1]" 1
78 1 10 GLU H 1 13 TYR H 0.000 . 5.000 4.994 4.891 5.108 0.108 8 0 "[ . 1]" 1
79 1 10 GLU HA 1 10 GLU QG 0.000 . 3.400 2.567 2.302 2.959 . 0 0 "[ . 1]" 1
80 1 10 GLU HA 1 12 LEU H 0.000 . 5.000 4.504 4.256 4.657 . 0 0 "[ . 1]" 1
81 1 10 GLU HA 1 13 TYR QB 0.000 . 3.800 2.909 2.539 3.278 . 0 0 "[ . 1]" 1
82 1 10 GLU HA 1 13 TYR QD 0.000 . 7.000 4.819 4.361 5.202 . 0 0 "[ . 1]" 1
83 1 10 GLU HA 1 14 PHE QD 0.000 . 5.900 5.159 4.931 5.641 . 0 0 "[ . 1]" 1
84 1 10 GLU HA 1 14 PHE QE 0.000 . 5.900 3.991 3.718 4.568 . 0 0 "[ . 1]" 1
85 1 10 GLU HA 1 14 PHE HZ 0.000 . 5.900 3.699 3.423 4.412 . 0 0 "[ . 1]" 1
86 1 10 GLU QB 1 11 CYS H 0.000 . 4.500 2.147 1.874 2.272 . 0 0 "[ . 1]" 1
87 1 10 GLU QB 1 14 PHE QD 0.000 . 6.900 4.525 4.177 5.425 . 0 0 "[ . 1]" 1
88 1 10 GLU QB 1 14 PHE QE 0.000 . 6.900 2.826 2.306 3.910 . 0 0 "[ . 1]" 1
89 1 10 GLU QB 1 14 PHE HZ 0.000 . 6.900 2.659 2.097 4.271 . 0 0 "[ . 1]" 1
90 1 10 GLU QG 1 13 TYR QD 0.000 . 8.000 5.880 4.732 6.570 . 0 0 "[ . 1]" 1
91 1 10 GLU QG 1 14 PHE QD 0.000 . 8.000 5.650 4.095 6.141 . 0 0 "[ . 1]" 1
92 1 10 GLU QG 1 14 PHE QE 0.000 . 8.000 3.970 2.043 4.531 . 0 0 "[ . 1]" 1
93 1 11 CYS H 1 11 CYS QB 0.000 . 3.400 2.315 2.196 2.850 . 0 0 "[ . 1]" 1
94 1 11 CYS H 1 12 LEU H 0.000 . 3.500 3.002 2.922 3.146 . 0 0 "[ . 1]" 1
95 1 11 CYS HA 1 14 PHE QD 0.000 . 7.400 2.137 2.068 2.218 . 0 0 "[ . 1]" 1
96 1 11 CYS HA 1 14 PHE QE 0.000 . 7.400 2.805 2.548 3.115 . 0 0 "[ . 1]" 1
97 1 11 CYS HA 1 14 PHE HZ 0.000 . 7.400 4.755 4.489 5.148 . 0 0 "[ . 1]" 1
98 1 11 CYS QB 1 12 LEU H 0.000 . 3.800 2.351 2.098 2.476 . 0 0 "[ . 1]" 1
99 1 12 LEU H 1 12 LEU HA 0.000 . 2.800 2.792 2.773 2.814 0.014 6 0 "[ . 1]" 1
100 1 12 LEU H 1 12 LEU HB2 0.000 . 2.800 2.495 2.408 2.619 . 0 0 "[ . 1]" 1
101 1 12 LEU H 1 12 LEU HB3 0.000 . 3.500 3.587 3.567 3.604 0.104 9 0 "[ . 1]" 1
102 1 12 LEU H 1 12 LEU HG 0.000 . 2.800 2.601 2.372 2.685 . 0 0 "[ . 1]" 1
103 1 12 LEU H 1 13 TYR H 0.000 . 2.800 2.870 2.749 2.939 0.139 8 0 "[ . 1]" 1
104 1 12 LEU H 1 13 TYR QB 0.000 . 6.000 4.543 4.435 4.598 . 0 0 "[ . 1]" 1
105 1 12 LEU H 1 16 HIS QB 0.000 . 6.000 4.725 4.527 5.035 . 0 0 "[ . 1]" 1
106 1 12 LEU HA 1 12 LEU HB2 0.000 . 2.800 2.976 2.959 2.986 0.186 5 0 "[ . 1]" 1
107 1 12 LEU HA 1 12 LEU HB3 0.000 . 2.800 2.462 2.370 2.501 . 0 0 "[ . 1]" 1
108 1 12 LEU HA 1 12 LEU MD1 0.000 . 3.800 3.269 3.224 3.371 . 0 0 "[ . 1]" 1
109 1 12 LEU HA 1 12 LEU MD2 0.000 . 3.800 2.034 2.000 2.119 . 0 0 "[ . 1]" 1
110 1 12 LEU HA 1 12 LEU HG 0.000 . 3.500 3.538 3.508 3.577 0.077 9 0 "[ . 1]" 1
111 1 12 LEU HA 1 15 CYS H 0.000 . 3.500 3.264 3.000 3.381 . 0 0 "[ . 1]" 1
112 1 12 LEU HA 1 15 CYS HB2 0.000 . 5.000 4.599 3.978 5.073 0.073 5 0 "[ . 1]" 1
113 1 12 LEU HA 1 15 CYS HB3 0.000 . 5.000 3.138 2.593 3.591 . 0 0 "[ . 1]" 1
114 1 12 LEU HA 1 16 HIS H 0.000 . 5.000 2.358 2.080 3.371 . 0 0 "[ . 1]" 1
115 1 12 LEU HA 1 16 HIS HD2 0.000 . 5.000 3.343 2.615 4.317 . 0 0 "[ . 1]" 1
116 1 12 LEU HA 1 17 GLN H 0.000 . 5.000 4.193 3.184 4.989 . 0 0 "[ . 1]" 1
117 1 12 LEU HB2 1 13 TYR H 0.000 . 3.500 2.250 2.112 2.460 . 0 0 "[ . 1]" 1
118 1 12 LEU HB3 1 13 TYR H 0.000 . 5.000 3.269 3.140 3.431 . 0 0 "[ . 1]" 1
119 1 12 LEU QD 1 14 PHE QD 0.000 . 10.000 5.608 5.497 5.694 . 0 0 "[ . 1]" 1
120 1 12 LEU QD 1 14 PHE QE 0.000 . 10.000 6.197 6.103 6.287 . 0 0 "[ . 1]" 1
121 1 12 LEU QD 1 14 PHE HZ 0.000 . 10.000 7.433 7.399 7.475 . 0 0 "[ . 1]" 1
122 1 12 LEU QD 1 16 HIS HD2 0.000 . 6.100 2.761 1.933 3.953 . 0 0 "[ . 1]" 1
123 1 12 LEU MD1 1 16 HIS HA 0.000 . 6.000 4.863 4.757 4.973 . 0 0 "[ . 1]" 1
124 1 12 LEU MD1 1 16 HIS HD2 0.000 . 6.500 4.044 3.344 5.141 . 0 0 "[ . 1]" 1
125 1 12 LEU MD2 1 16 HIS HA 0.000 . 6.000 4.781 4.649 4.881 . 0 0 "[ . 1]" 1
126 1 12 LEU MD2 1 16 HIS HD2 0.000 . 6.500 2.824 1.942 4.109 . 0 0 "[ . 1]" 1
127 1 12 LEU HG 1 13 TYR H 0.000 . 5.000 4.233 3.999 4.425 . 0 0 "[ . 1]" 1
128 1 13 TYR H 1 13 TYR HA 0.000 . 2.800 2.768 2.699 2.821 0.021 1 0 "[ . 1]" 1
129 1 13 TYR H 1 13 TYR QB 0.000 . 3.400 2.252 2.169 2.294 . 0 0 "[ . 1]" 1
130 1 13 TYR H 1 14 PHE H 0.000 . 3.500 2.865 2.758 2.967 . 0 0 "[ . 1]" 1
131 1 13 TYR H 1 15 CYS H 0.000 . 5.000 4.471 4.119 4.747 . 0 0 "[ . 1]" 1
132 1 13 TYR HA 1 13 TYR QE 0.000 . 5.600 4.384 4.265 4.528 . 0 0 "[ . 1]" 1
133 1 13 TYR HA 1 14 PHE QD 0.000 . 7.400 4.725 4.549 5.045 . 0 0 "[ . 1]" 1
134 1 13 TYR HA 1 14 PHE QE 0.000 . 7.400 5.501 5.375 5.682 . 0 0 "[ . 1]" 1
135 1 13 TYR HA 1 14 PHE HZ 0.000 . 7.400 6.976 6.802 7.177 . 0 0 "[ . 1]" 1
136 1 13 TYR HA 1 16 HIS H 0.000 . 5.000 4.893 4.480 5.103 0.103 7 0 "[ . 1]" 1
137 1 13 TYR QB 1 14 PHE H 0.000 . 3.800 2.989 2.659 3.338 . 0 0 "[ . 1]" 1
138 1 13 TYR QB 1 14 PHE HA 0.000 . 6.000 4.350 4.205 4.432 . 0 0 "[ . 1]" 1
139 1 13 TYR QB 1 14 PHE QD 0.000 . 6.900 3.073 2.849 3.271 . 0 0 "[ . 1]" 1
140 1 13 TYR QB 1 14 PHE QE 0.000 . 6.900 2.837 2.703 3.053 . 0 0 "[ . 1]" 1
141 1 13 TYR QB 1 14 PHE HZ 0.000 . 6.900 3.868 3.690 4.049 . 0 0 "[ . 1]" 1
142 1 13 TYR QD 1 14 PHE H 0.000 . 7.000 4.282 4.023 4.705 . 0 0 "[ . 1]" 1
143 1 13 TYR QD 1 14 PHE HA 0.000 . 7.000 4.126 3.585 4.493 . 0 0 "[ . 1]" 1
144 1 13 TYR QD 1 14 PHE QB 0.000 . 8.000 4.956 4.604 5.359 . 0 0 "[ . 1]" 1
145 1 13 TYR QD 1 14 PHE QD 0.000 . 7.900 2.432 2.111 2.894 . 0 0 "[ . 1]" 1
146 1 13 TYR QD 1 14 PHE QE 0.000 . 7.900 2.298 2.084 2.681 . 0 0 "[ . 1]" 1
147 1 13 TYR QD 1 14 PHE HZ 0.000 . 7.900 4.517 4.302 4.949 . 0 0 "[ . 1]" 1
148 1 13 TYR QE 1 14 PHE HA 0.000 . 7.000 5.520 5.139 6.089 . 0 0 "[ . 1]" 1
149 1 13 TYR QE 1 14 PHE QD 0.000 . 7.900 4.280 3.964 4.895 . 0 0 "[ . 1]" 1
150 1 13 TYR QE 1 14 PHE QE 0.000 . 7.900 4.144 3.946 4.588 . 0 0 "[ . 1]" 1
151 1 13 TYR QE 1 14 PHE HZ 0.000 . 7.900 6.373 6.160 6.711 . 0 0 "[ . 1]" 1
152 1 14 PHE H 1 14 PHE QB 0.000 . 3.400 2.719 2.638 2.786 . 0 0 "[ . 1]" 1
153 1 14 PHE H 1 14 PHE QE 0.000 . 7.400 4.323 4.117 4.585 . 0 0 "[ . 1]" 1
154 1 14 PHE H 1 14 PHE HZ 0.000 . 7.400 5.416 5.129 5.741 . 0 0 "[ . 1]" 1
155 1 14 PHE HA 1 14 PHE QE 0.000 . 5.500 4.681 4.598 4.796 . 0 0 "[ . 1]" 1
156 1 14 PHE QD 1 15 CYS H 0.000 . 7.400 4.000 3.681 4.225 . 0 0 "[ . 1]" 1
157 1 14 PHE QE 1 15 CYS H 0.000 . 7.400 5.750 5.548 5.884 . 0 0 "[ . 1]" 1
158 1 14 PHE HZ 1 15 CYS H 0.000 . 7.400 7.251 7.108 7.382 . 0 0 "[ . 1]" 1
159 1 15 CYS H 1 15 CYS HB2 0.000 . 2.800 2.708 2.496 2.844 0.044 9 0 "[ . 1]" 1
160 1 15 CYS H 1 15 CYS HB3 0.000 . 2.800 2.493 2.365 2.565 . 0 0 "[ . 1]" 1
161 1 15 CYS H 1 16 HIS H 0.000 . 2.800 2.543 2.297 2.811 0.011 7 0 "[ . 1]" 1
162 1 15 CYS HA 1 15 CYS HB2 0.000 . 2.800 2.453 2.392 2.510 . 0 0 "[ . 1]" 1
163 1 15 CYS HA 1 15 CYS HB3 0.000 . 2.800 2.981 2.970 2.988 0.188 10 0 "[ . 1]" 1
164 1 15 CYS HB2 1 16 HIS H 0.000 . 5.000 3.779 3.458 4.507 . 0 0 "[ . 1]" 1
165 1 15 CYS HB2 1 16 HIS HD2 0.000 . 5.000 4.516 4.013 4.941 . 0 0 "[ . 1]" 1
166 1 15 CYS HB3 1 16 HIS H 0.000 . 5.000 2.458 1.960 3.839 . 0 0 "[ . 1]" 1
167 1 15 CYS HB3 1 16 HIS HD2 0.000 . 5.000 2.972 2.416 3.278 . 0 0 "[ . 1]" 1
168 1 16 HIS H 1 16 HIS QB 0.000 . 3.400 2.370 2.225 2.557 . 0 0 "[ . 1]" 1
169 1 16 HIS H 1 16 HIS HD2 0.000 . 5.000 2.986 2.271 4.045 . 0 0 "[ . 1]" 1
170 1 16 HIS H 1 17 GLN H 0.000 . 2.800 2.644 1.935 2.940 0.140 1 0 "[ . 1]" 1
171 1 16 HIS QB 1 17 GLN H 0.000 . 6.000 2.857 2.035 3.855 . 0 0 "[ . 1]" 1
172 1 17 GLN H 1 17 GLN HB2 0.000 . 3.500 2.862 2.309 3.705 0.205 1 0 "[ . 1]" 1
173 1 17 GLN H 1 17 GLN QG 0.000 . 4.500 3.717 2.005 4.180 . 0 0 "[ . 1]" 1
174 1 17 GLN H 1 18 ASP H 0.000 . 2.800 2.860 2.712 3.032 0.232 10 0 "[ . 1]" 1
175 1 17 GLN HA 1 17 GLN HB2 0.000 . 2.800 2.699 2.489 2.955 0.155 3 0 "[ . 1]" 1
176 1 17 GLN HA 1 17 GLN HB3 0.000 . 2.800 2.889 2.448 3.036 0.236 2 0 "[ . 1]" 1
177 1 17 GLN HA 1 17 GLN QG 0.000 . 3.400 2.393 2.189 3.306 . 0 0 "[ . 1]" 1
178 1 17 GLN HA 1 18 ASP H 0.000 . 2.800 2.628 2.368 2.862 0.062 6 0 "[ . 1]" 1
179 1 17 GLN HB2 1 18 ASP H 0.000 . 5.000 4.487 4.288 4.644 . 0 0 "[ . 1]" 1
180 1 17 GLN HB3 1 18 ASP H 0.000 . 5.000 4.317 4.150 4.567 . 0 0 "[ . 1]" 1
181 1 17 GLN QG 1 18 ASP H 0.000 . 6.000 4.303 3.759 4.596 . 0 0 "[ . 1]" 1
182 1 18 ASP H 1 18 ASP HB2 0.000 . 3.500 2.743 2.271 3.579 0.079 1 0 "[ . 1]" 1
183 1 18 ASP H 1 18 ASP HB3 0.000 . 3.500 3.037 2.437 3.678 0.178 6 0 "[ . 1]" 1
184 1 18 ASP H 1 19 VAL H 0.000 . 3.500 2.887 2.283 3.549 0.049 2 0 "[ . 1]" 1
185 1 18 ASP H 1 19 VAL QG 0.000 . 7.600 3.720 2.382 4.693 . 0 0 "[ . 1]" 1
186 1 18 ASP HA 1 18 ASP HB2 0.000 . 2.800 2.697 2.370 2.995 0.195 7 0 "[ . 1]" 1
187 1 18 ASP HA 1 18 ASP HB3 0.000 . 2.800 2.762 2.369 3.022 0.222 3 0 "[ . 1]" 1
188 1 18 ASP HB2 1 19 VAL H 0.000 . 5.000 3.508 2.276 4.538 . 0 0 "[ . 1]" 1
189 1 18 ASP HB3 1 19 VAL H 0.000 . 5.000 3.182 2.116 4.549 . 0 0 "[ . 1]" 1
190 1 19 VAL H 1 19 VAL HB 0.000 . 3.500 3.305 2.628 3.705 0.205 4 0 "[ . 1]" 1
191 1 19 VAL HA 1 19 VAL HB 0.000 . 2.800 2.574 2.387 3.004 0.204 6 0 "[ . 1]" 1
192 1 19 VAL HA 1 20 ILE H 0.000 . 2.800 2.260 2.089 2.500 . 0 0 "[ . 1]" 1
193 1 19 VAL HB 1 20 ILE H 0.000 . 3.500 3.224 2.444 3.774 0.274 5 0 "[ . 1]" 1
194 1 19 VAL QG 1 20 ILE H 0.000 . 7.600 2.656 1.780 3.547 . 0 0 "[ . 1]" 1
195 1 19 VAL QG 1 20 ILE HA 0.000 . 7.600 3.683 3.134 3.979 . 0 0 "[ . 1]" 1
196 1 19 VAL QG 1 21 TRP H 0.000 . 7.600 3.590 2.192 4.275 . 0 0 "[ . 1]" 1
197 1 19 VAL QG 1 21 TRP HA 0.000 . 7.600 4.793 3.828 5.433 . 0 0 "[ . 1]" 1
198 1 19 VAL QG 1 21 TRP HE3 0.000 . 7.600 4.517 3.576 5.449 . 0 0 "[ . 1]" 1
199 1 19 VAL MG1 1 21 TRP HD1 0.000 . 6.000 3.996 2.440 4.876 . 0 0 "[ . 1]" 1
200 1 19 VAL MG1 1 21 TRP HZ2 0.000 . 6.000 3.891 2.512 4.923 . 0 0 "[ . 1]" 1
201 1 19 VAL MG2 1 21 TRP HD1 0.000 . 6.000 3.546 2.330 4.414 . 0 0 "[ . 1]" 1
202 1 19 VAL MG2 1 21 TRP HZ2 0.000 . 6.000 3.648 2.344 4.922 . 0 0 "[ . 1]" 1
203 1 20 ILE H 1 20 ILE HB 0.000 . 3.500 3.009 2.584 3.406 . 0 0 "[ . 1]" 1
204 1 20 ILE H 1 20 ILE HG12 0.000 . 5.000 4.255 2.992 4.654 . 0 0 "[ . 1]" 1
205 1 20 ILE H 1 20 ILE HG13 0.000 . 5.000 4.276 2.715 4.818 . 0 0 "[ . 1]" 1
206 1 20 ILE HA 1 20 ILE HB 0.000 . 2.800 2.638 2.453 3.021 0.221 6 0 "[ . 1]" 1
207 1 20 ILE HA 1 20 ILE HG12 0.000 . 3.500 3.070 2.541 3.262 . 0 0 "[ . 1]" 1
208 1 20 ILE HA 1 20 ILE HG13 0.000 . 3.500 2.721 2.459 3.684 0.184 3 0 "[ . 1]" 1
209 1 20 ILE HA 1 21 TRP H 0.000 . 2.800 2.276 2.057 2.514 . 0 0 "[ . 1]" 1
210 1 20 ILE HB 1 21 TRP H 0.000 . 5.000 4.374 4.030 4.599 . 0 0 "[ . 1]" 1
211 1 20 ILE MG 1 21 TRP H 0.000 . 6.000 3.725 2.372 4.321 . 0 0 "[ . 1]" 1
212 1 20 ILE MG 1 21 TRP HE3 0.000 . 6.000 4.794 4.172 5.111 . 0 0 "[ . 1]" 1
213 1 21 TRP H 1 21 TRP QB 0.000 . 3.800 2.737 2.534 3.379 . 0 0 "[ . 1]" 1
214 1 21 TRP H 1 21 TRP HD1 0.000 . 5.000 4.170 3.668 4.978 . 0 0 "[ . 1]" 1
215 1 21 TRP HA 1 21 TRP HE3 0.000 . 3.500 2.671 1.970 3.686 0.186 6 0 "[ . 1]" 1
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