NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591320 |
2n30   |
25631 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n30
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 124
_Distance_constraint_stats_list.Viol_count 337
_Distance_constraint_stats_list.Viol_total 188.881
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0132
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0280
_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 3 GLU 0.417 0.071 6 0 "[ . 1 . 2]"
1 4 ASP 1.170 0.087 10 0 "[ . 1 . 2]"
1 5 LEU 1.029 0.087 10 0 "[ . 1 . 2]"
1 6 PRO 0.214 0.060 8 0 "[ . 1 . 2]"
1 7 ASN 1.753 0.090 19 0 "[ . 1 . 2]"
1 8 PHE 1.428 0.090 19 0 "[ . 1 . 2]"
1 9 GLY 0.101 0.069 6 0 "[ . 1 . 2]"
1 10 HIS 0.073 0.012 18 0 "[ . 1 . 2]"
1 11 ILE 0.336 0.040 6 0 "[ . 1 . 2]"
1 12 GLN 0.005 0.005 1 0 "[ . 1 . 2]"
1 13 VAL 1.381 0.075 20 0 "[ . 1 . 2]"
1 14 LYS 1.549 0.075 20 0 "[ . 1 . 2]"
1 15 VAL 0.030 0.030 11 0 "[ . 1 . 2]"
1 16 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASN 0.331 0.039 4 0 "[ . 1 . 2]"
1 18 HIS 0.341 0.032 18 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.323 0.067 16 0 "[ . 1 . 2]"
1 21 HIS 1.277 0.085 8 0 "[ . 1 . 2]"
1 22 ILE 1.529 0.098 9 0 "[ . 1 . 2]"
1 23 HIS 2.105 0.098 9 0 "[ . 1 . 2]"
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 3 GLU H 1 3 GLU HA 3.000 2.200 3.800 2.726 2.167 2.946 0.033 10 0 "[ . 1 . 2]" 1
2 1 3 GLU H 1 4 ASP H 3.100 2.300 3.900 3.269 2.285 3.971 0.071 6 0 "[ . 1 . 2]" 1
3 1 3 GLU HA 1 4 ASP H 2.900 2.200 3.600 2.845 2.178 3.588 0.022 10 0 "[ . 1 . 2]" 1
4 1 4 ASP H 1 4 ASP HA 2.900 2.200 3.600 2.722 2.167 2.946 0.033 16 0 "[ . 1 . 2]" 1
5 1 4 ASP H 1 4 ASP QB 3.200 2.400 4.000 2.737 2.371 3.469 0.029 8 0 "[ . 1 . 2]" 1
6 1 4 ASP H 1 5 LEU H 2.600 . 3.300 2.645 1.891 3.335 0.035 1 0 "[ . 1 . 2]" 1
7 1 4 ASP HA 1 5 LEU H 2.700 . 3.400 2.988 2.221 3.487 0.087 10 0 "[ . 1 . 2]" 1
8 1 5 LEU H 1 5 LEU QB 2.400 . 3.000 2.492 2.227 2.959 . 0 0 "[ . 1 . 2]" 1
9 1 5 LEU HA 1 5 LEU QB 2.900 2.200 3.600 2.397 2.180 2.519 0.020 3 0 "[ . 1 . 2]" 1
10 1 5 LEU HA 1 5 LEU QD 3.000 2.200 3.800 2.624 2.179 3.463 0.021 4 0 "[ . 1 . 2]" 1
11 1 5 LEU QB 1 7 ASN H 3.100 2.300 3.900 3.507 2.275 3.927 0.027 13 0 "[ . 1 . 2]" 1
12 1 6 PRO HA 1 6 PRO QB 3.000 2.200 3.800 2.260 2.221 2.316 . 0 0 "[ . 1 . 2]" 1
13 1 6 PRO HA 1 7 ASN H 2.500 . 3.100 2.588 2.302 3.160 0.060 8 0 "[ . 1 . 2]" 1
14 1 6 PRO QB 1 6 PRO QD 2.700 . 3.400 2.705 2.632 2.776 . 0 0 "[ . 1 . 2]" 1
15 1 6 PRO QB 1 6 PRO QG 2.700 . 3.400 2.049 2.035 2.060 . 0 0 "[ . 1 . 2]" 1
16 1 7 ASN H 1 7 ASN HA 2.300 . 2.900 2.881 2.788 2.924 0.024 18 0 "[ . 1 . 2]" 1
17 1 7 ASN H 1 7 ASN QB 2.700 . 3.400 2.369 2.235 2.516 . 0 0 "[ . 1 . 2]" 1
18 1 7 ASN HA 1 7 ASN QB 2.900 2.200 3.600 2.421 2.198 2.466 0.002 13 0 "[ . 1 . 2]" 1
19 1 7 ASN HA 1 8 PHE H 2.700 . 3.400 3.447 3.275 3.490 0.090 19 0 "[ . 1 . 2]" 1
20 1 7 ASN HA 1 10 HIS H 3.100 2.300 3.900 3.372 2.646 3.907 0.007 16 0 "[ . 1 . 2]" 1
21 1 7 ASN QB 1 8 PHE H 2.800 2.100 3.500 2.714 2.094 3.541 0.041 13 0 "[ . 1 . 2]" 1
22 1 8 PHE H 1 8 PHE HA 2.400 . 3.000 2.885 2.848 2.931 . 0 0 "[ . 1 . 2]" 1
23 1 8 PHE H 1 8 PHE QB 2.400 . 3.000 2.424 2.265 2.774 . 0 0 "[ . 1 . 2]" 1
24 1 8 PHE H 1 9 GLY H 2.400 . 3.000 2.334 2.202 2.488 . 0 0 "[ . 1 . 2]" 1
25 1 8 PHE HA 1 11 ILE H 3.000 2.200 3.800 3.254 2.787 3.803 0.003 18 0 "[ . 1 . 2]" 1
26 1 8 PHE HA 1 11 ILE HB 2.700 . 3.400 2.604 2.194 3.413 0.013 20 0 "[ . 1 . 2]" 1
27 1 8 PHE HA 1 11 ILE MD 3.200 2.400 4.000 3.304 2.389 4.040 0.040 6 0 "[ . 1 . 2]" 1
28 1 8 PHE QB 1 9 GLY H 2.800 2.100 3.500 3.174 2.527 3.569 0.069 6 0 "[ . 1 . 2]" 1
29 1 9 GLY H 1 9 GLY QA 2.100 . 2.600 2.147 2.115 2.184 . 0 0 "[ . 1 . 2]" 1
30 1 9 GLY QA 1 10 HIS H 2.500 . 3.100 2.850 2.726 2.952 . 0 0 "[ . 1 . 2]" 1
31 1 10 HIS H 1 10 HIS HA 2.500 . 3.100 2.886 2.855 2.912 . 0 0 "[ . 1 . 2]" 1
32 1 10 HIS H 1 10 HIS QB 2.700 . 3.400 2.344 2.238 2.485 . 0 0 "[ . 1 . 2]" 1
33 1 10 HIS H 1 11 ILE H 2.700 . 3.400 2.374 2.093 2.760 . 0 0 "[ . 1 . 2]" 1
34 1 10 HIS HA 1 11 ILE H 3.000 2.200 3.800 3.470 3.168 3.589 . 0 0 "[ . 1 . 2]" 1
35 1 10 HIS HA 1 13 VAL HB 2.900 2.200 3.600 3.236 2.322 3.612 0.012 18 0 "[ . 1 . 2]" 1
36 1 10 HIS HA 1 13 VAL QG 2.900 2.200 3.600 2.754 2.206 3.602 0.002 14 0 "[ . 1 . 2]" 1
37 1 10 HIS QB 1 11 ILE H 3.500 2.600 4.400 3.080 2.642 3.743 . 0 0 "[ . 1 . 2]" 1
38 1 11 ILE H 1 11 ILE HA 2.500 . 3.100 2.838 2.774 2.885 . 0 0 "[ . 1 . 2]" 1
39 1 11 ILE H 1 11 ILE QG 3.400 2.500 4.300 3.550 2.473 4.113 0.027 9 0 "[ . 1 . 2]" 1
40 1 11 ILE H 1 12 GLN H 2.500 . 3.100 2.457 2.275 2.697 . 0 0 "[ . 1 . 2]" 1
41 1 11 ILE HA 1 11 ILE QG 3.000 2.200 3.800 2.457 2.230 2.922 . 0 0 "[ . 1 . 2]" 1
42 1 11 ILE HA 1 11 ILE MG 2.700 . 3.400 2.952 2.479 3.261 . 0 0 "[ . 1 . 2]" 1
43 1 11 ILE HB 1 11 ILE MG 2.300 . 2.900 2.171 2.154 2.192 . 0 0 "[ . 1 . 2]" 1
44 1 11 ILE MD 1 11 ILE QG 2.000 . 2.500 1.882 1.782 1.934 0.018 9 0 "[ . 1 . 2]" 1
45 1 11 ILE MG 1 12 GLN H 3.000 2.200 3.800 2.991 2.354 3.704 . 0 0 "[ . 1 . 2]" 1
46 1 12 GLN H 1 12 GLN HA 2.500 . 3.100 2.819 2.758 2.854 . 0 0 "[ . 1 . 2]" 1
47 1 12 GLN HA 1 12 GLN QB 2.300 . 2.900 2.411 2.389 2.439 . 0 0 "[ . 1 . 2]" 1
48 1 12 GLN HA 1 12 GLN QG 3.000 2.200 3.800 2.572 2.385 3.101 . 0 0 "[ . 1 . 2]" 1
49 1 12 GLN QB 1 12 GLN QG 1.900 . 2.400 2.112 2.030 2.156 . 0 0 "[ . 1 . 2]" 1
50 1 12 GLN QB 1 13 VAL H 2.600 . 3.300 2.770 2.552 3.305 0.005 1 0 "[ . 1 . 2]" 1
51 1 13 VAL H 1 13 VAL HA 2.300 . 2.900 2.821 2.792 2.854 . 0 0 "[ . 1 . 2]" 1
52 1 13 VAL H 1 13 VAL HB 2.300 . 2.900 2.448 2.292 2.569 . 0 0 "[ . 1 . 2]" 1
53 1 13 VAL H 1 13 VAL QG 2.700 . 3.400 2.099 1.985 2.295 0.015 10 0 "[ . 1 . 2]" 1
54 1 13 VAL H 1 14 LYS H 2.300 . 2.900 2.458 2.372 2.575 . 0 0 "[ . 1 . 2]" 1
55 1 13 VAL HA 1 13 VAL QG 2.700 . 3.400 2.132 2.118 2.143 . 0 0 "[ . 1 . 2]" 1
56 1 13 VAL HA 1 14 LYS H 2.700 . 3.400 3.459 3.441 3.475 0.075 20 0 "[ . 1 . 2]" 1
57 1 13 VAL HA 1 16 PHE H 3.100 2.300 3.900 3.252 2.940 3.607 . 0 0 "[ . 1 . 2]" 1
58 1 13 VAL HA 1 17 ASN H 3.600 2.700 4.500 4.272 3.723 4.504 0.004 6 0 "[ . 1 . 2]" 1
59 1 13 VAL HB 1 14 LYS H 2.700 . 3.400 3.018 2.875 3.298 . 0 0 "[ . 1 . 2]" 1
60 1 13 VAL QG 1 14 LYS H 3.400 2.500 4.300 3.453 3.306 3.579 . 0 0 "[ . 1 . 2]" 1
61 1 13 VAL QG 1 17 ASN HD21 3.200 2.400 4.000 3.639 2.567 4.013 0.013 15 0 "[ . 1 . 2]" 1
62 1 14 LYS H 1 14 LYS HA 2.500 . 3.100 2.832 2.732 2.887 . 0 0 "[ . 1 . 2]" 1
63 1 14 LYS H 1 14 LYS QB 2.400 . 3.000 2.308 2.101 2.542 . 0 0 "[ . 1 . 2]" 1
64 1 14 LYS H 1 14 LYS QD 3.100 2.300 3.900 3.489 2.281 3.960 0.060 6 0 "[ . 1 . 2]" 1
65 1 14 LYS H 1 15 VAL H 2.700 . 3.400 2.561 2.389 2.793 . 0 0 "[ . 1 . 2]" 1
66 1 14 LYS HA 1 17 ASN H 3.100 2.300 3.900 3.407 2.947 3.776 . 0 0 "[ . 1 . 2]" 1
67 1 14 LYS HA 1 18 HIS H 3.600 2.700 4.500 4.307 3.350 4.507 0.007 10 0 "[ . 1 . 2]" 1
68 1 14 LYS QB 1 15 VAL H 2.800 2.100 3.500 2.831 2.580 3.483 . 0 0 "[ . 1 . 2]" 1
69 1 14 LYS QD 1 14 LYS QG 2.200 . 2.800 2.103 2.025 2.145 . 0 0 "[ . 1 . 2]" 1
70 1 15 VAL H 1 15 VAL HA 2.500 . 3.100 2.844 2.821 2.899 . 0 0 "[ . 1 . 2]" 1
71 1 15 VAL H 1 15 VAL HB 2.400 . 3.000 2.411 2.291 2.547 . 0 0 "[ . 1 . 2]" 1
72 1 15 VAL H 1 15 VAL QG 2.500 . 3.100 2.174 2.006 2.356 . 0 0 "[ . 1 . 2]" 1
73 1 15 VAL H 1 16 PHE H 2.500 . 3.100 2.449 2.238 2.562 . 0 0 "[ . 1 . 2]" 1
74 1 15 VAL HA 1 15 VAL QG 2.500 . 3.100 2.131 2.124 2.139 . 0 0 "[ . 1 . 2]" 1
75 1 15 VAL HA 1 16 PHE H 3.100 2.300 3.900 3.571 3.538 3.596 . 0 0 "[ . 1 . 2]" 1
76 1 15 VAL HA 1 18 HIS H 3.000 2.200 3.800 3.451 3.266 3.830 0.030 11 0 "[ . 1 . 2]" 1
77 1 15 VAL HB 1 16 PHE H 2.500 . 3.100 2.836 2.576 3.012 . 0 0 "[ . 1 . 2]" 1
78 1 15 VAL MG1 1 15 VAL MG2 2.300 . 2.900 2.128 2.124 2.136 . 0 0 "[ . 1 . 2]" 1
79 1 15 VAL QG 1 16 PHE H 3.200 2.400 4.000 3.373 3.265 3.442 . 0 0 "[ . 1 . 2]" 1
80 1 16 PHE H 1 16 PHE HA 2.500 . 3.100 2.819 2.785 2.868 . 0 0 "[ . 1 . 2]" 1
81 1 16 PHE H 1 16 PHE QB 2.300 . 2.900 2.356 2.156 2.561 . 0 0 "[ . 1 . 2]" 1
82 1 16 PHE H 1 17 ASN H 2.800 2.100 3.500 2.572 2.456 2.827 . 0 0 "[ . 1 . 2]" 1
83 1 16 PHE HA 1 16 PHE QB 2.400 . 3.000 2.422 2.373 2.470 . 0 0 "[ . 1 . 2]" 1
84 1 16 PHE HA 1 17 ASN H 3.000 2.200 3.800 3.565 3.457 3.649 . 0 0 "[ . 1 . 2]" 1
85 1 16 PHE HA 1 19 GLY H 3.400 2.500 4.300 3.671 3.247 4.078 . 0 0 "[ . 1 . 2]" 1
86 1 16 PHE QB 1 17 ASN H 2.700 . 3.400 2.764 2.429 3.214 . 0 0 "[ . 1 . 2]" 1
87 1 17 ASN H 1 17 ASN HA 2.400 . 3.000 2.849 2.798 2.919 . 0 0 "[ . 1 . 2]" 1
88 1 17 ASN H 1 17 ASN QB 2.800 2.100 3.500 2.332 2.164 2.702 . 0 0 "[ . 1 . 2]" 1
89 1 17 ASN H 1 18 HIS H 3.200 2.400 4.000 2.474 2.378 2.653 0.022 4 0 "[ . 1 . 2]" 1
90 1 17 ASN HA 1 17 ASN QB 2.900 2.200 3.600 2.433 2.186 2.467 0.014 18 0 "[ . 1 . 2]" 1
91 1 17 ASN HA 1 20 GLU H 2.800 2.100 3.500 3.434 3.186 3.539 0.039 4 0 "[ . 1 . 2]" 1
92 1 17 ASN QB 1 18 HIS H 3.100 2.300 3.900 2.946 2.449 3.932 0.032 18 0 "[ . 1 . 2]" 1
93 1 18 HIS H 1 18 HIS HA 2.400 . 3.000 2.842 2.793 2.891 . 0 0 "[ . 1 . 2]" 1
94 1 18 HIS H 1 18 HIS QB 2.200 . 2.800 2.271 2.206 2.420 . 0 0 "[ . 1 . 2]" 1
95 1 18 HIS HA 1 18 HIS HD2 3.400 2.500 4.300 3.792 2.497 4.331 0.031 9 0 "[ . 1 . 2]" 1
96 1 18 HIS HA 1 19 GLY H 3.100 2.300 3.900 3.576 3.438 3.628 . 0 0 "[ . 1 . 2]" 1
97 1 18 HIS QB 1 18 HIS HD2 3.100 2.300 3.900 2.823 2.625 3.368 . 0 0 "[ . 1 . 2]" 1
98 1 18 HIS QB 1 19 GLY H 2.800 2.100 3.500 2.690 2.241 3.248 . 0 0 "[ . 1 . 2]" 1
99 1 19 GLY H 1 19 GLY QA 2.300 . 2.900 2.137 2.118 2.160 . 0 0 "[ . 1 . 2]" 1
100 1 19 GLY H 1 20 GLU H 2.500 . 3.100 2.464 2.276 2.811 . 0 0 "[ . 1 . 2]" 1
101 1 19 GLY QA 1 20 GLU H 2.700 . 3.400 2.850 2.633 2.983 . 0 0 "[ . 1 . 2]" 1
102 1 20 GLU H 1 20 GLU HA 2.300 . 2.900 2.654 2.099 2.915 0.015 3 0 "[ . 1 . 2]" 1
103 1 20 GLU H 1 21 HIS H 2.200 . 2.800 2.603 2.153 2.867 0.067 16 0 "[ . 1 . 2]" 1
104 1 20 GLU HA 1 20 GLU QB 2.700 . 3.400 2.382 2.174 2.441 . 0 0 "[ . 1 . 2]" 1
105 1 20 GLU HA 1 21 HIS H 3.100 2.300 3.900 3.215 2.281 3.640 0.019 12 0 "[ . 1 . 2]" 1
106 1 21 HIS H 1 21 HIS HA 2.200 . 2.800 2.581 2.070 2.885 0.085 8 0 "[ . 1 . 2]" 1
107 1 21 HIS H 1 21 HIS QB 2.300 . 2.900 2.639 2.257 2.952 0.052 18 0 "[ . 1 . 2]" 1
108 1 21 HIS HA 1 21 HIS HD2 3.500 2.600 4.400 3.543 2.581 4.445 0.045 12 0 "[ . 1 . 2]" 1
109 1 21 HIS HA 1 22 ILE H 2.800 2.100 3.500 2.605 2.141 3.543 0.043 1 0 "[ . 1 . 2]" 1
110 1 21 HIS QB 1 21 HIS HD2 3.200 2.400 4.000 2.901 2.571 3.362 . 0 0 "[ . 1 . 2]" 1
111 1 21 HIS QB 1 22 ILE H 2.800 2.100 3.500 2.765 2.080 3.537 0.037 11 0 "[ . 1 . 2]" 1
112 1 22 ILE H 1 22 ILE HA 2.700 . 3.400 2.759 2.084 2.942 . 0 0 "[ . 1 . 2]" 1
113 1 22 ILE H 1 22 ILE HB 3.000 2.200 3.800 2.940 2.475 3.792 . 0 0 "[ . 1 . 2]" 1
114 1 22 ILE H 1 22 ILE QG 3.100 2.300 3.900 2.702 2.246 3.880 0.054 1 0 "[ . 1 . 2]" 1
115 1 22 ILE H 1 22 ILE MG 3.100 2.300 3.900 3.661 2.775 3.924 0.024 17 0 "[ . 1 . 2]" 1
116 1 22 ILE H 1 23 HIS H 2.500 . 3.100 2.507 1.880 3.131 0.031 14 0 "[ . 1 . 2]" 1
117 1 22 ILE HA 1 22 ILE HB 2.700 . 3.400 2.927 2.409 3.063 . 0 0 "[ . 1 . 2]" 1
118 1 22 ILE HA 1 22 ILE MG 2.700 . 3.400 2.365 2.202 3.257 . 0 0 "[ . 1 . 2]" 1
119 1 22 ILE HA 1 23 HIS H 2.700 . 3.400 3.138 2.177 3.498 0.098 9 0 "[ . 1 . 2]" 1
120 1 22 ILE QG 1 22 ILE MG 2.300 . 2.900 2.334 2.073 2.452 . 0 0 "[ . 1 . 2]" 1
121 1 22 ILE MG 1 23 HIS H 3.800 2.800 4.800 3.451 2.799 4.368 0.001 3 0 "[ . 1 . 2]" 1
122 1 23 HIS H 1 23 HIS HA 2.200 . 2.800 2.707 2.136 2.880 0.080 3 0 "[ . 1 . 2]" 1
123 1 23 HIS H 1 23 HIS QB 2.700 . 3.400 2.724 2.238 3.076 . 0 0 "[ . 1 . 2]" 1
124 1 23 HIS QB 1 23 HIS HD2 3.700 2.800 4.600 2.985 2.773 3.392 0.027 19 0 "[ . 1 . 2]" 1
stop_
save_
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