NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418116 |
2dwf   |
6741 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2dwf
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 291
_Distance_constraint_stats_list.Viol_count 815
_Distance_constraint_stats_list.Viol_total 951.240
_Distance_constraint_stats_list.Viol_max 0.349
_Distance_constraint_stats_list.Viol_rms 0.0416
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0145
_Distance_constraint_stats_list.Viol_average_violations_only 0.0778
_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 0.000 0.000 . 0 "[ . 1 .]"
1 2 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 3 LEU 0.279 0.064 14 0 "[ . 1 .]"
1 4 CYS 0.009 0.009 13 0 "[ . 1 .]"
1 5 ARG 1.822 0.287 12 0 "[ . 1 .]"
1 6 ALA 0.001 0.001 11 0 "[ . 1 .]"
1 7 LEU 2.800 0.274 13 0 "[ . 1 .]"
1 8 ILE 4.926 0.274 13 0 "[ . 1 .]"
1 9 LYS 8.444 0.258 6 0 "[ . 1 .]"
1 10 ARG 5.538 0.246 11 0 "[ . 1 .]"
1 11 ILE 7.117 0.340 14 0 "[ . 1 .]"
1 12 GLN 9.507 0.340 14 0 "[ . 1 .]"
1 13 ALA 5.267 0.329 8 0 "[ . 1 .]"
1 14 MET 1.578 0.149 11 0 "[ . 1 .]"
1 15 ILE 3.229 0.258 15 0 "[ . 1 .]"
1 16 PRO 0.418 0.099 14 0 "[ . 1 .]"
1 17 LYS 0.227 0.070 6 0 "[ . 1 .]"
1 18 GLY 0.467 0.099 14 0 "[ . 1 .]"
1 19 GLY 0.173 0.118 15 0 "[ . 1 .]"
1 20 ARG 0.019 0.010 13 0 "[ . 1 .]"
1 21 MET 2.396 0.164 14 0 "[ . 1 .]"
1 22 LEU 5.744 0.272 14 0 "[ . 1 .]"
1 23 PRO 10.372 0.333 13 0 "[ . 1 .]"
1 24 GLN 6.136 0.331 12 0 "[ . 1 .]"
1 25 LEU 8.033 0.328 3 0 "[ . 1 .]"
1 26 VAL 5.761 0.242 1 0 "[ . 1 .]"
1 27 CYS 11.451 0.349 11 0 "[ . 1 .]"
1 28 ARG 11.608 0.349 11 0 "[ . 1 .]"
1 29 LEU 3.248 0.128 8 0 "[ . 1 .]"
1 30 VAL 3.913 0.139 2 0 "[ . 1 .]"
1 31 LEU 2.353 0.139 2 0 "[ . 1 .]"
1 32 ARG 2.088 0.108 8 0 "[ . 1 .]"
1 33 CYS 2.299 0.118 14 0 "[ . 1 .]"
1 34 SER 0.012 0.012 13 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 2 TRP H 5.000 . 5.000 2.816 2.141 3.365 . 0 0 "[ . 1 .]" 1
2 1 2 TRP HA 1 3 LEU H 5.000 . 5.000 3.129 2.768 3.521 . 0 0 "[ . 1 .]" 1
3 1 3 LEU HA 1 4 CYS H 5.000 . 5.000 3.262 3.234 3.315 . 0 0 "[ . 1 .]" 1
4 1 4 CYS HA 1 5 ARG QB 5.000 . 6.000 5.534 5.165 5.680 . 0 0 "[ . 1 .]" 1
5 1 5 ARG QB 1 6 ALA H 5.000 . 6.000 3.237 2.634 3.505 . 0 0 "[ . 1 .]" 1
6 1 6 ALA MB 1 7 LEU H 3.400 . 4.400 2.573 2.079 3.318 . 0 0 "[ . 1 .]" 1
7 1 6 ALA H 1 7 LEU QB 5.000 . 6.000 4.538 4.186 5.054 . 0 0 "[ . 1 .]" 1
8 1 7 LEU QB 1 8 ILE HA 5.000 . 6.000 4.422 4.128 4.688 . 0 0 "[ . 1 .]" 1
9 1 7 LEU QB 1 8 ILE H 3.400 . 4.400 3.089 2.263 3.763 . 0 0 "[ . 1 .]" 1
10 1 7 LEU MD1 1 8 ILE H 5.000 . 6.000 3.840 1.935 4.974 . 0 0 "[ . 1 .]" 1
11 1 7 LEU H 1 8 ILE HA 5.000 . 5.000 5.134 5.024 5.274 0.274 13 0 "[ . 1 .]" 1
12 1 7 LEU MD2 1 8 ILE HA 5.000 . 6.000 2.843 2.185 4.954 . 0 0 "[ . 1 .]" 1
13 1 8 ILE HA 1 9 LYS QE 5.000 . 6.000 5.227 4.428 6.098 0.098 11 0 "[ . 1 .]" 1
14 1 8 ILE HA 1 9 LYS H 3.400 . 3.400 3.426 3.325 3.468 0.068 4 0 "[ . 1 .]" 1
15 1 8 ILE QG 1 9 LYS QD 5.000 . 7.000 4.622 2.785 6.442 . 0 0 "[ . 1 .]" 1
16 1 8 ILE QG 1 9 LYS H 5.000 . 6.000 2.275 1.880 2.858 . 0 0 "[ . 1 .]" 1
17 1 8 ILE H 1 9 LYS HA 5.000 . 5.000 5.080 4.999 5.139 0.139 11 0 "[ . 1 .]" 1
18 1 9 LYS HA 1 10 ARG H 3.400 . 3.400 3.475 3.418 3.548 0.148 11 0 "[ . 1 .]" 1
19 1 9 LYS HB3 1 10 ARG H 5.000 . 5.000 3.116 2.401 4.357 . 0 0 "[ . 1 .]" 1
20 1 9 LYS HB2 1 10 ARG H 5.000 . 5.000 3.751 3.032 4.301 . 0 0 "[ . 1 .]" 1
21 1 9 LYS HG2 1 10 ARG H 5.000 . 5.000 3.720 2.221 4.757 . 0 0 "[ . 1 .]" 1
22 1 9 LYS H 1 10 ARG H 2.800 . 2.800 2.419 2.197 2.780 . 0 0 "[ . 1 .]" 1
23 1 9 LYS HG2 1 10 ARG HA 5.000 . 5.000 4.433 2.626 5.221 0.221 10 0 "[ . 1 .]" 1
24 1 10 ARG HA 1 11 ILE HA 5.000 . 5.000 4.690 4.614 4.802 . 0 0 "[ . 1 .]" 1
25 1 10 ARG HA 1 11 ILE H 3.400 . 3.400 3.424 3.400 3.455 0.055 3 0 "[ . 1 .]" 1
26 1 9 LYS HG3 1 10 ARG QD 5.000 . 6.000 5.223 2.952 6.058 0.058 6 0 "[ . 1 .]" 1
27 1 10 ARG QD 1 11 ILE H 5.000 . 6.000 4.686 3.136 5.535 . 0 0 "[ . 1 .]" 1
28 1 9 LYS HG3 1 10 ARG HE 5.000 . 5.000 4.796 3.254 5.246 0.246 11 0 "[ . 1 .]" 1
29 1 10 ARG QG 1 11 ILE HA 5.000 . 6.000 5.381 3.410 5.896 . 0 0 "[ . 1 .]" 1
30 1 10 ARG QG 1 11 ILE MD 5.000 . 7.000 5.166 4.532 6.503 . 0 0 "[ . 1 .]" 1
31 1 10 ARG QG 1 11 ILE QG 5.000 . 7.000 5.562 3.517 6.705 . 0 0 "[ . 1 .]" 1
32 1 10 ARG QG 1 11 ILE H 5.000 . 6.000 4.053 3.013 4.706 . 0 0 "[ . 1 .]" 1
33 1 10 ARG H 1 11 ILE H 2.800 . 2.800 2.447 2.379 2.684 . 0 0 "[ . 1 .]" 1
34 1 10 ARG H 1 11 ILE HA 5.000 . 5.000 5.086 5.040 5.211 0.211 11 0 "[ . 1 .]" 1
35 1 11 ILE HA 1 12 GLN H 5.000 . 5.000 3.515 3.435 3.583 . 0 0 "[ . 1 .]" 1
36 1 11 ILE HB 1 12 GLN HA 5.000 . 5.000 4.829 4.168 5.132 0.132 11 0 "[ . 1 .]" 1
37 1 11 ILE HB 1 12 GLN H 3.400 . 3.400 3.028 2.591 3.292 . 0 0 "[ . 1 .]" 1
38 1 11 ILE MD 1 12 GLN H 5.000 . 6.000 4.634 4.371 4.910 . 0 0 "[ . 1 .]" 1
39 1 11 ILE QG 1 12 GLN H 5.000 . 6.000 4.404 3.980 4.627 . 0 0 "[ . 1 .]" 1
40 1 11 ILE MG 1 12 GLN HA 5.000 . 6.000 3.007 2.763 3.624 . 0 0 "[ . 1 .]" 1
41 1 11 ILE MG 1 12 GLN H 3.400 . 4.400 2.707 2.220 3.519 . 0 0 "[ . 1 .]" 1
42 1 11 ILE H 1 12 GLN H 2.800 . 2.800 2.339 2.052 2.652 . 0 0 "[ . 1 .]" 1
43 1 12 GLN HA 1 13 ALA MB 5.000 . 6.000 4.959 4.913 5.012 . 0 0 "[ . 1 .]" 1
44 1 12 GLN QB 1 13 ALA MB 5.000 . 7.000 4.098 3.253 4.747 . 0 0 "[ . 1 .]" 1
45 1 12 GLN QB 1 13 ALA H 5.000 . 6.000 3.030 2.173 3.763 . 0 0 "[ . 1 .]" 1
46 1 12 GLN HE21 1 13 ALA H 5.000 . 5.000 4.186 2.998 4.925 . 0 0 "[ . 1 .]" 1
47 1 12 GLN HG3 1 13 ALA H 5.000 . 5.000 3.243 1.989 4.663 . 0 0 "[ . 1 .]" 1
48 1 11 ILE H 1 12 GLN HG2 5.000 . 5.000 4.898 3.471 5.340 0.340 14 0 "[ . 1 .]" 1
49 1 12 GLN HG2 1 13 ALA H 5.000 . 5.000 3.953 2.621 4.798 . 0 0 "[ . 1 .]" 1
50 1 12 GLN H 1 13 ALA MB 5.000 . 5.000 4.263 4.004 4.688 . 0 0 "[ . 1 .]" 1
51 1 12 GLN H 1 13 ALA H 3.400 . 3.400 2.601 2.248 3.029 . 0 0 "[ . 1 .]" 1
52 1 12 GLN HG3 1 13 ALA HA 5.000 . 5.000 4.255 3.069 5.329 0.329 8 0 "[ . 1 .]" 1
53 1 13 ALA HA 1 14 MET H 3.400 . 3.400 3.458 3.391 3.514 0.114 9 0 "[ . 1 .]" 1
54 1 13 ALA MB 1 14 MET HG3 5.000 . 6.000 5.265 4.384 5.934 . 0 0 "[ . 1 .]" 1
55 1 13 ALA MB 1 14 MET HG2 5.000 . 6.000 4.866 3.020 6.068 0.068 14 0 "[ . 1 .]" 1
56 1 13 ALA MB 1 14 MET H 3.400 . 4.400 2.812 2.577 3.090 . 0 0 "[ . 1 .]" 1
57 1 12 GLN HA 1 13 ALA H 5.000 . 5.000 3.462 3.351 3.538 . 0 0 "[ . 1 .]" 1
58 1 13 ALA H 1 14 MET H 2.800 . 2.800 2.434 2.175 2.791 . 0 0 "[ . 1 .]" 1
59 1 13 ALA MB 1 14 MET QB 5.000 . 7.000 4.198 3.925 4.545 . 0 0 "[ . 1 .]" 1
60 1 14 MET QB 1 15 ILE MD 5.000 . 7.000 4.767 2.226 5.909 . 0 0 "[ . 1 .]" 1
61 1 14 MET HG3 1 15 ILE H 5.000 . 5.000 3.543 1.906 5.065 0.065 7 0 "[ . 1 .]" 1
62 1 14 MET H 1 15 ILE MD 5.000 . 6.000 5.198 3.354 6.035 0.035 7 0 "[ . 1 .]" 1
63 1 14 MET H 1 15 ILE MG 5.000 . 6.000 4.356 3.586 5.317 . 0 0 "[ . 1 .]" 1
64 1 14 MET H 1 15 ILE H 2.800 . 2.800 2.630 2.398 2.810 0.010 9 0 "[ . 1 .]" 1
65 1 15 ILE HA 1 16 PRO HD3 5.000 . 5.000 2.216 1.899 2.543 . 0 0 "[ . 1 .]" 1
66 1 15 ILE HA 1 16 PRO HD2 3.400 . 3.400 2.404 1.975 2.906 . 0 0 "[ . 1 .]" 1
67 1 14 MET HG2 1 15 ILE H 5.000 . 5.000 4.125 3.246 5.063 0.063 3 0 "[ . 1 .]" 1
68 1 16 PRO HA 1 17 LYS H 5.000 . 5.000 3.568 3.478 3.607 . 0 0 "[ . 1 .]" 1
69 1 16 PRO QB 1 17 LYS H 5.000 . 6.000 2.840 2.160 3.414 . 0 0 "[ . 1 .]" 1
70 1 15 ILE HB 1 16 PRO HD3 5.000 . 5.000 3.925 2.556 4.927 . 0 0 "[ . 1 .]" 1
71 1 15 ILE MG 1 16 PRO HD3 5.000 . 6.000 4.074 3.105 4.843 . 0 0 "[ . 1 .]" 1
72 1 15 ILE H 1 16 PRO HD3 5.000 . 5.000 4.269 3.678 5.037 0.037 12 0 "[ . 1 .]" 1
73 1 15 ILE MG 1 16 PRO HD2 5.000 . 6.000 3.747 2.797 4.703 . 0 0 "[ . 1 .]" 1
74 1 15 ILE H 1 16 PRO HD2 5.000 . 5.000 4.848 4.414 5.080 0.080 14 0 "[ . 1 .]" 1
75 1 16 PRO HD2 1 17 LYS H 3.400 . 3.400 2.402 1.955 3.368 . 0 0 "[ . 1 .]" 1
76 1 17 LYS HA 1 18 GLY H 3.400 . 3.400 2.998 2.635 3.470 0.070 6 0 "[ . 1 .]" 1
77 1 17 LYS QG 1 18 GLY H 5.000 . 6.000 4.399 4.234 4.626 . 0 0 "[ . 1 .]" 1
78 1 19 GLY QA 1 20 ARG QD 5.000 . 7.000 4.665 2.889 5.803 . 0 0 "[ . 1 .]" 1
79 1 19 GLY QA 1 20 ARG H 5.000 . 6.000 2.218 2.104 2.870 . 0 0 "[ . 1 .]" 1
80 1 19 GLY H 1 20 ARG QB 5.000 . 6.000 4.142 3.380 5.500 . 0 0 "[ . 1 .]" 1
81 1 19 GLY H 1 20 ARG H 5.000 . 5.000 3.812 1.944 4.396 . 0 0 "[ . 1 .]" 1
82 1 20 ARG H 1 21 MET H 5.000 . 5.000 2.926 1.953 4.397 . 0 0 "[ . 1 .]" 1
83 1 21 MET HA 1 22 LEU QD 5.000 . 8.000 4.274 2.388 5.091 . 0 0 "[ . 1 .]" 1
84 1 21 MET HG3 1 22 LEU HB3 5.000 . 5.000 5.085 4.976 5.164 0.164 14 0 "[ . 1 .]" 1
85 1 21 MET HG2 1 22 LEU HB3 5.000 . 5.000 5.050 4.780 5.149 0.149 14 0 "[ . 1 .]" 1
86 1 22 LEU HA 1 23 PRO HD3 5.000 . 5.000 2.603 1.919 3.670 . 0 0 "[ . 1 .]" 1
87 1 22 LEU HA 1 23 PRO HD2 5.000 . 5.000 3.675 3.166 4.474 . 0 0 "[ . 1 .]" 1
88 1 22 LEU HB2 1 23 PRO HD3 5.000 . 5.000 3.536 2.947 3.889 . 0 0 "[ . 1 .]" 1
89 1 22 LEU HB2 1 23 PRO HD2 5.000 . 5.000 3.832 2.115 5.080 0.080 15 0 "[ . 1 .]" 1
90 1 23 PRO HA 1 24 GLN H 3.400 . 3.400 3.478 3.440 3.541 0.141 12 0 "[ . 1 .]" 1
91 1 22 LEU HB3 1 23 PRO HB3 5.000 . 5.000 5.115 4.855 5.272 0.272 14 0 "[ . 1 .]" 1
92 1 23 PRO HB3 1 24 GLN H 5.000 . 5.000 4.135 3.695 4.343 . 0 0 "[ . 1 .]" 1
93 1 23 PRO HB2 1 24 GLN H 3.400 . 3.400 3.200 2.356 3.495 0.095 14 0 "[ . 1 .]" 1
94 1 22 LEU HB3 1 23 PRO HD3 5.000 . 5.000 2.190 1.761 2.646 0.039 8 0 "[ . 1 .]" 1
95 1 22 LEU QD 1 23 PRO HD3 5.000 . 8.000 2.440 1.774 3.598 0.026 2 0 "[ . 1 .]" 1
96 1 22 LEU H 1 23 PRO HD3 5.000 . 5.000 3.858 2.064 4.735 . 0 0 "[ . 1 .]" 1
97 1 23 PRO HD3 1 24 GLN H 5.000 . 5.000 3.284 3.216 3.408 . 0 0 "[ . 1 .]" 1
98 1 22 LEU HB3 1 23 PRO HD2 5.000 . 5.000 2.503 1.840 3.843 . 0 0 "[ . 1 .]" 1
99 1 22 LEU H 1 23 PRO HD2 5.000 . 5.000 4.139 2.125 5.106 0.106 14 0 "[ . 1 .]" 1
100 1 23 PRO HD2 1 24 GLN H 5.000 . 5.000 1.768 1.722 1.941 0.078 14 0 "[ . 1 .]" 1
101 1 23 PRO HG3 1 24 GLN H 5.000 . 5.000 4.103 3.856 4.400 . 0 0 "[ . 1 .]" 1
102 1 24 GLN HA 1 25 LEU H 3.400 . 3.400 3.436 3.385 3.501 0.101 12 0 "[ . 1 .]" 1
103 1 24 GLN QB 1 25 LEU H 5.000 . 6.000 3.498 2.844 3.691 . 0 0 "[ . 1 .]" 1
104 1 24 GLN QG 1 25 LEU H 5.000 . 6.000 3.074 2.284 3.851 . 0 0 "[ . 1 .]" 1
105 1 24 GLN H 1 25 LEU H 3.400 . 3.400 2.746 2.169 3.125 . 0 0 "[ . 1 .]" 1
106 1 25 LEU HA 1 26 VAL H 3.400 . 3.400 3.501 3.468 3.522 0.122 2 0 "[ . 1 .]" 1
107 1 25 LEU HB3 1 26 VAL H 5.000 . 5.000 3.792 2.974 4.215 . 0 0 "[ . 1 .]" 1
108 1 25 LEU HB2 1 26 VAL MG1 5.000 . 6.000 4.826 3.975 5.686 . 0 0 "[ . 1 .]" 1
109 1 25 LEU HB2 1 26 VAL MG2 5.000 . 6.000 3.623 2.980 4.559 . 0 0 "[ . 1 .]" 1
110 1 25 LEU HB2 1 26 VAL H 5.000 . 5.000 3.054 2.524 3.710 . 0 0 "[ . 1 .]" 1
111 1 25 LEU HG 1 26 VAL H 5.000 . 5.000 3.869 1.965 5.073 0.073 6 0 "[ . 1 .]" 1
112 1 25 LEU H 1 26 VAL H 2.800 . 2.800 2.459 2.225 2.633 . 0 0 "[ . 1 .]" 1
113 1 26 VAL HA 1 27 CYS H 3.400 . 3.400 3.413 3.348 3.457 0.057 9 0 "[ . 1 .]" 1
114 1 26 VAL HB 1 27 CYS HB3 5.000 . 5.000 4.821 4.252 5.145 0.145 13 0 "[ . 1 .]" 1
115 1 26 VAL HB 1 27 CYS H 3.400 . 3.400 3.135 2.583 3.485 0.085 12 0 "[ . 1 .]" 1
116 1 26 VAL MG1 1 27 CYS H 5.000 . 6.000 4.054 3.515 4.278 . 0 0 "[ . 1 .]" 1
117 1 26 VAL MG2 1 27 CYS H 5.000 . 6.000 2.916 1.963 3.870 . 0 0 "[ . 1 .]" 1
118 1 26 VAL H 1 27 CYS H 2.800 . 2.800 2.157 2.005 2.319 . 0 0 "[ . 1 .]" 1
119 1 26 VAL MG2 1 27 CYS HA 5.000 . 6.000 4.587 3.796 5.445 . 0 0 "[ . 1 .]" 1
120 1 27 CYS HA 1 28 ARG H 3.400 . 3.400 3.515 3.488 3.533 0.133 14 0 "[ . 1 .]" 1
121 1 26 VAL H 1 27 CYS HB3 5.000 . 5.000 3.820 3.632 4.353 . 0 0 "[ . 1 .]" 1
122 1 27 CYS HB3 1 28 ARG H 3.400 . 3.400 2.867 2.452 3.089 . 0 0 "[ . 1 .]" 1
123 1 26 VAL H 1 27 CYS HB2 5.000 . 5.000 5.127 4.710 5.242 0.242 1 0 "[ . 1 .]" 1
124 1 27 CYS HB2 1 28 ARG H 5.000 . 5.000 3.875 3.733 3.973 . 0 0 "[ . 1 .]" 1
125 1 27 CYS H 1 28 ARG H 2.800 . 2.800 2.666 2.498 2.845 0.045 13 0 "[ . 1 .]" 1
126 1 27 CYS HB2 1 28 ARG HA 5.000 . 5.000 5.194 5.120 5.349 0.349 11 0 "[ . 1 .]" 1
127 1 28 ARG HA 1 29 LEU H 3.400 . 3.400 3.461 3.420 3.504 0.104 6 0 "[ . 1 .]" 1
128 1 28 ARG QB 1 29 LEU H 5.000 . 6.000 2.925 2.747 3.098 . 0 0 "[ . 1 .]" 1
129 1 28 ARG QD 1 29 LEU H 5.000 . 6.000 4.834 3.260 5.688 . 0 0 "[ . 1 .]" 1
130 1 29 LEU HA 1 30 VAL H 3.400 . 3.400 3.469 3.434 3.491 0.091 4 0 "[ . 1 .]" 1
131 1 29 LEU QB 1 30 VAL H 3.400 . 4.400 2.789 2.709 2.910 . 0 0 "[ . 1 .]" 1
132 1 28 ARG H 1 29 LEU HG 5.000 . 5.000 4.794 4.284 5.059 0.059 9 0 "[ . 1 .]" 1
133 1 29 LEU H 1 30 VAL QG 5.000 . 8.000 4.143 3.801 4.678 . 0 0 "[ . 1 .]" 1
134 1 29 LEU H 1 30 VAL H 2.800 . 2.800 2.494 2.358 2.590 . 0 0 "[ . 1 .]" 1
135 1 29 LEU QD 1 30 VAL HA 5.000 . 8.000 4.999 4.798 5.234 . 0 0 "[ . 1 .]" 1
136 1 30 VAL HA 1 31 LEU H 3.400 . 3.400 3.487 3.454 3.539 0.139 2 0 "[ . 1 .]" 1
137 1 29 LEU QB 1 30 VAL HB 5.000 . 6.000 4.560 4.179 4.832 . 0 0 "[ . 1 .]" 1
138 1 29 LEU H 1 30 VAL HB 5.000 . 5.000 4.694 4.399 4.960 . 0 0 "[ . 1 .]" 1
139 1 30 VAL QG 1 31 LEU H 5.000 . 8.000 3.185 2.802 3.405 . 0 0 "[ . 1 .]" 1
140 1 29 LEU QD 1 30 VAL H 5.000 . 8.000 4.191 4.086 4.273 . 0 0 "[ . 1 .]" 1
141 1 30 VAL H 1 31 LEU H 2.800 . 2.800 2.324 2.162 2.453 . 0 0 "[ . 1 .]" 1
142 1 30 VAL HB 1 31 LEU HA 5.000 . 5.000 4.457 4.146 4.998 . 0 0 "[ . 1 .]" 1
143 1 31 LEU HA 1 32 ARG H 3.400 . 3.400 3.442 3.310 3.492 0.092 11 0 "[ . 1 .]" 1
144 1 31 LEU HG 1 32 ARG H 5.000 . 5.000 4.455 3.549 5.108 0.108 14 0 "[ . 1 .]" 1
145 1 31 LEU H 1 32 ARG H 2.800 . 2.800 2.575 2.289 2.751 . 0 0 "[ . 1 .]" 1
146 1 32 ARG HA 1 33 CYS H 3.400 . 3.400 3.425 3.264 3.508 0.108 8 0 "[ . 1 .]" 1
147 1 32 ARG QB 1 33 CYS H 5.000 . 6.000 2.834 1.940 3.805 . 0 0 "[ . 1 .]" 1
148 1 32 ARG QG 1 33 CYS H 5.000 . 6.000 3.860 2.249 4.431 . 0 0 "[ . 1 .]" 1
149 1 31 LEU QD 1 32 ARG H 5.000 . 8.000 3.367 2.008 4.388 . 0 0 "[ . 1 .]" 1
150 1 32 ARG H 1 33 CYS H 2.800 . 2.800 2.595 2.344 2.835 0.035 8 0 "[ . 1 .]" 1
151 1 32 ARG H 1 33 CYS HA 5.000 . 5.000 4.963 4.669 5.100 0.100 9 0 "[ . 1 .]" 1
152 1 33 CYS HA 1 34 SER H 5.000 . 5.000 2.600 2.136 3.577 . 0 0 "[ . 1 .]" 1
153 1 33 CYS HB3 1 34 SER H 5.000 . 5.000 3.819 2.250 4.547 . 0 0 "[ . 1 .]" 1
154 1 33 CYS HB2 1 34 SER H 5.000 . 5.000 3.177 1.788 4.508 0.012 13 0 "[ . 1 .]" 1
155 1 32 ARG HE 1 33 CYS H 5.000 . 5.000 4.666 3.774 5.034 0.034 15 0 "[ . 1 .]" 1
156 1 33 CYS HB3 1 34 SER QB 5.000 . 6.000 4.861 3.972 5.726 . 0 0 "[ . 1 .]" 1
157 1 33 CYS HB2 1 34 SER QB 5.000 . 6.000 4.955 4.071 5.597 . 0 0 "[ . 1 .]" 1
158 1 33 CYS H 1 34 SER QB 5.000 . 6.000 5.147 4.725 5.475 . 0 0 "[ . 1 .]" 1
159 1 2 TRP H 1 4 CYS H 5.000 . 5.000 3.732 2.479 4.499 . 0 0 "[ . 1 .]" 1
160 1 3 LEU HA 1 5 ARG HE 5.000 . 5.000 3.591 2.290 4.895 . 0 0 "[ . 1 .]" 1
161 1 3 LEU HA 1 6 ALA MB 5.000 . 6.000 3.104 2.379 3.645 . 0 0 "[ . 1 .]" 1
162 1 3 LEU HA 1 6 ALA H 5.000 . 5.000 3.684 3.534 3.911 . 0 0 "[ . 1 .]" 1
163 1 3 LEU HA 1 7 LEU H 5.000 . 5.000 4.912 3.910 5.064 0.064 14 0 "[ . 1 .]" 1
164 1 3 LEU QB 1 5 ARG HE 5.000 . 6.000 5.227 3.931 5.999 . 0 0 "[ . 1 .]" 1
165 1 3 LEU QB 1 5 ARG H 5.000 . 6.000 5.565 5.151 5.803 . 0 0 "[ . 1 .]" 1
166 1 3 LEU QD 1 5 ARG HE 5.000 . 8.000 4.758 3.320 5.717 . 0 0 "[ . 1 .]" 1
167 1 4 CYS HA 1 8 ILE H 5.000 . 5.000 4.149 3.856 4.662 . 0 0 "[ . 1 .]" 1
168 1 5 ARG H 1 7 LEU MD2 5.000 . 6.000 5.555 3.620 6.100 0.100 15 0 "[ . 1 .]" 1
169 1 3 LEU H 1 6 ALA MB 5.000 . 6.000 5.360 4.751 5.908 . 0 0 "[ . 1 .]" 1
170 1 6 ALA MB 1 9 LYS H 5.000 . 6.000 4.605 4.262 4.897 . 0 0 "[ . 1 .]" 1
171 1 7 LEU HA 1 11 ILE H 5.000 . 5.000 4.532 4.131 4.796 . 0 0 "[ . 1 .]" 1
172 1 7 LEU QB 1 9 LYS H 5.000 . 6.000 4.737 4.204 5.192 . 0 0 "[ . 1 .]" 1
173 1 8 ILE HA 1 10 ARG H 5.000 . 5.000 4.198 3.740 4.880 . 0 0 "[ . 1 .]" 1
174 1 8 ILE HA 1 11 ILE MD 5.000 . 6.000 3.678 2.524 4.792 . 0 0 "[ . 1 .]" 1
175 1 8 ILE HA 1 11 ILE H 3.400 . 3.400 3.286 2.935 3.612 0.212 11 0 "[ . 1 .]" 1
176 1 8 ILE HA 1 12 GLN H 5.000 . 5.000 4.412 3.573 4.874 . 0 0 "[ . 1 .]" 1
177 1 6 ALA MB 1 8 ILE H 5.000 . 6.000 4.466 4.028 5.343 . 0 0 "[ . 1 .]" 1
178 1 6 ALA H 1 8 ILE H 5.000 . 5.000 4.079 3.695 5.001 0.001 11 0 "[ . 1 .]" 1
179 1 9 LYS HA 1 11 ILE H 5.000 . 5.000 3.665 3.286 3.976 . 0 0 "[ . 1 .]" 1
180 1 9 LYS HA 1 12 GLN QB 5.000 . 6.000 2.628 1.785 3.769 0.015 9 0 "[ . 1 .]" 1
181 1 9 LYS HA 1 12 GLN HG3 5.000 . 5.000 3.245 2.152 4.140 . 0 0 "[ . 1 .]" 1
182 1 9 LYS HA 1 12 GLN HG2 5.000 . 5.000 2.205 1.749 2.733 0.051 10 0 "[ . 1 .]" 1
183 1 9 LYS HA 1 12 GLN H 3.400 . 3.400 2.771 2.337 2.983 . 0 0 "[ . 1 .]" 1
184 1 9 LYS HB3 1 11 ILE H 5.000 . 5.000 4.822 4.388 5.204 0.204 8 0 "[ . 1 .]" 1
185 1 9 LYS HB3 1 12 GLN H 5.000 . 5.000 4.939 4.384 5.165 0.165 13 0 "[ . 1 .]" 1
186 1 9 LYS HG2 1 12 GLN HG2 5.000 . 5.000 4.592 2.947 5.086 0.086 9 0 "[ . 1 .]" 1
187 1 9 LYS H 1 11 ILE H 5.000 . 5.000 3.612 3.315 3.849 . 0 0 "[ . 1 .]" 1
188 1 9 LYS H 1 12 GLN QB 5.000 . 6.000 4.965 4.368 6.157 0.157 10 0 "[ . 1 .]" 1
189 1 10 ARG HA 1 12 GLN H 5.000 . 5.000 4.191 3.932 4.602 . 0 0 "[ . 1 .]" 1
190 1 10 ARG HA 1 13 ALA H 5.000 . 5.000 3.387 2.933 3.828 . 0 0 "[ . 1 .]" 1
191 1 10 ARG HA 1 14 MET H 5.000 . 5.000 4.345 3.490 4.823 . 0 0 "[ . 1 .]" 1
192 1 10 ARG QB 1 12 GLN H 5.000 . 6.000 4.752 4.579 5.140 . 0 0 "[ . 1 .]" 1
193 1 7 LEU MD2 1 10 ARG QD 5.000 . 7.000 6.170 5.400 7.182 0.182 12 0 "[ . 1 .]" 1
194 1 10 ARG QD 1 13 ALA MB 5.000 . 7.000 4.159 2.329 6.255 . 0 0 "[ . 1 .]" 1
195 1 8 ILE HA 1 10 ARG QG 5.000 . 6.000 5.740 4.855 6.113 0.113 8 0 "[ . 1 .]" 1
196 1 8 ILE H 1 10 ARG QG 5.000 . 6.000 5.324 4.455 6.075 0.075 4 0 "[ . 1 .]" 1
197 1 10 ARG QG 1 12 GLN H 5.000 . 6.000 5.637 5.100 6.074 0.074 7 0 "[ . 1 .]" 1
198 1 10 ARG H 1 12 GLN H 5.000 . 5.000 3.890 3.721 4.201 . 0 0 "[ . 1 .]" 1
199 1 11 ILE HA 1 14 MET QB 5.000 . 6.000 2.440 1.941 3.175 . 0 0 "[ . 1 .]" 1
200 1 11 ILE HA 1 14 MET HG3 5.000 . 5.000 3.599 2.392 4.446 . 0 0 "[ . 1 .]" 1
201 1 11 ILE HA 1 14 MET HG2 5.000 . 5.000 3.333 1.853 5.051 0.051 10 0 "[ . 1 .]" 1
202 1 11 ILE HA 1 14 MET H 3.400 . 3.400 3.180 2.652 3.549 0.149 11 0 "[ . 1 .]" 1
203 1 11 ILE MG 1 13 ALA HA 5.000 . 6.000 6.153 6.070 6.232 0.232 13 0 "[ . 1 .]" 1
204 1 12 GLN HA 1 14 MET H 5.000 . 5.000 4.141 3.688 4.636 . 0 0 "[ . 1 .]" 1
205 1 12 GLN HA 1 15 ILE MD 5.000 . 6.000 4.077 2.304 5.743 . 0 0 "[ . 1 .]" 1
206 1 12 GLN HA 1 15 ILE MG 5.000 . 6.000 4.372 1.766 6.146 0.146 6 0 "[ . 1 .]" 1
207 1 9 LYS HB2 1 12 GLN H 5.000 . 5.000 4.912 4.416 5.258 0.258 6 0 "[ . 1 .]" 1
208 1 9 LYS QD 1 12 GLN H 5.000 . 6.000 5.479 3.603 6.198 0.198 10 0 "[ . 1 .]" 1
209 1 10 ARG QG 1 13 ALA H 5.000 . 6.000 5.657 4.893 6.088 0.088 8 0 "[ . 1 .]" 1
210 1 12 GLN H 1 14 MET H 5.000 . 5.000 3.904 3.738 4.102 . 0 0 "[ . 1 .]" 1
211 1 15 ILE HA 1 18 GLY H 5.000 . 5.000 4.546 3.800 5.034 0.034 11 0 "[ . 1 .]" 1
212 1 15 ILE HB 1 18 GLY H 5.000 . 5.000 3.345 2.212 5.016 0.016 2 0 "[ . 1 .]" 1
213 1 15 ILE MG 1 19 GLY QA 5.000 . 7.000 5.676 1.821 7.118 0.118 15 0 "[ . 1 .]" 1
214 1 12 GLN HE21 1 15 ILE H 5.000 . 5.000 5.029 4.798 5.190 0.190 10 0 "[ . 1 .]" 1
215 1 12 GLN H 1 15 ILE H 5.000 . 5.000 5.023 4.498 5.258 0.258 15 0 "[ . 1 .]" 1
216 1 16 PRO HD2 1 18 GLY QA 5.000 . 5.000 4.574 3.474 5.099 0.099 14 0 "[ . 1 .]" 1
217 1 16 PRO HD2 1 18 GLY H 5.000 . 5.000 3.608 2.478 4.768 . 0 0 "[ . 1 .]" 1
218 1 22 LEU HA 1 26 VAL MG2 5.000 . 6.000 5.226 3.222 6.052 0.052 11 0 "[ . 1 .]" 1
219 1 22 LEU HB3 1 24 GLN H 5.000 . 5.000 3.353 2.134 5.063 0.063 12 0 "[ . 1 .]" 1
220 1 22 LEU QD 1 25 LEU HA 5.000 . 8.000 6.348 5.457 7.303 . 0 0 "[ . 1 .]" 1
221 1 22 LEU H 1 24 GLN H 5.000 . 5.000 4.396 2.637 5.095 0.095 10 0 "[ . 1 .]" 1
222 1 23 PRO HA 1 25 LEU MD2 5.000 . 5.000 4.441 2.954 5.059 0.059 8 0 "[ . 1 .]" 1
223 1 23 PRO HA 1 25 LEU H 5.000 . 5.000 3.607 3.324 4.298 . 0 0 "[ . 1 .]" 1
224 1 23 PRO HA 1 26 VAL MG2 5.000 . 6.000 2.540 1.782 3.803 0.018 12 0 "[ . 1 .]" 1
225 1 23 PRO HA 1 26 VAL H 3.400 . 6.400 3.264 3.021 3.522 . 0 0 "[ . 1 .]" 1
226 1 23 PRO HB3 1 27 CYS H 5.000 . 5.000 5.024 4.761 5.149 0.149 15 0 "[ . 1 .]" 1
227 1 23 PRO HD3 1 25 LEU H 5.000 . 5.000 5.155 4.675 5.328 0.328 3 0 "[ . 1 .]" 1
228 1 23 PRO HD2 1 26 VAL MG2 5.000 . 6.000 5.480 4.513 5.997 . 0 0 "[ . 1 .]" 1
229 1 23 PRO HD2 1 27 CYS HB3 5.000 . 5.000 5.086 4.955 5.333 0.333 13 0 "[ . 1 .]" 1
230 1 24 GLN HA 1 27 CYS HB3 3.400 . 3.400 1.962 1.729 2.198 0.071 13 0 "[ . 1 .]" 1
231 1 24 GLN HA 1 27 CYS HB2 3.400 . 3.400 3.259 2.902 3.460 0.060 4 0 "[ . 1 .]" 1
232 1 24 GLN HA 1 27 CYS H 3.400 . 3.400 3.440 3.375 3.542 0.142 11 0 "[ . 1 .]" 1
233 1 25 LEU HA 1 28 ARG QB 3.400 . 4.400 3.197 2.746 4.215 . 0 0 "[ . 1 .]" 1
234 1 25 LEU HA 1 28 ARG QD 5.000 . 6.000 3.368 1.705 4.816 0.095 15 0 "[ . 1 .]" 1
235 1 25 LEU HA 1 28 ARG HE 5.000 . 5.000 3.095 2.478 3.857 . 0 0 "[ . 1 .]" 1
236 1 25 LEU HA 1 28 ARG H 3.400 . 3.400 3.524 3.407 3.616 0.216 11 0 "[ . 1 .]" 1
237 1 25 LEU HA 1 29 LEU H 5.000 . 5.000 4.383 4.035 4.700 . 0 0 "[ . 1 .]" 1
238 1 25 LEU HB3 1 28 ARG HE 5.000 . 5.000 4.898 4.180 5.120 0.120 15 0 "[ . 1 .]" 1
239 1 21 MET HG2 1 25 LEU MD2 5.000 . 6.000 3.858 1.960 5.706 . 0 0 "[ . 1 .]" 1
240 1 26 VAL HA 1 28 ARG H 5.000 . 5.000 4.434 4.281 4.688 . 0 0 "[ . 1 .]" 1
241 1 26 VAL HA 1 29 LEU H 5.000 . 5.000 3.210 2.943 3.307 . 0 0 "[ . 1 .]" 1
242 1 26 VAL HA 1 30 VAL H 5.000 . 5.000 4.340 3.890 4.834 . 0 0 "[ . 1 .]" 1
243 1 26 VAL HB 1 29 LEU H 5.000 . 5.000 5.052 4.820 5.128 0.128 8 0 "[ . 1 .]" 1
244 1 24 GLN H 1 26 VAL H 5.000 . 5.000 4.459 3.618 4.840 . 0 0 "[ . 1 .]" 1
245 1 26 VAL H 1 28 ARG H 5.000 . 5.000 4.017 3.827 4.313 . 0 0 "[ . 1 .]" 1
246 1 27 CYS HA 1 30 VAL H 3.400 . 3.400 3.423 3.339 3.502 0.102 12 0 "[ . 1 .]" 1
247 1 24 GLN QG 1 27 CYS H 5.000 . 6.000 5.325 4.860 5.780 . 0 0 "[ . 1 .]" 1
248 1 24 GLN H 1 27 CYS H 5.000 . 5.000 4.416 3.887 4.557 . 0 0 "[ . 1 .]" 1
249 1 27 CYS H 1 30 VAL H 5.000 . 5.000 4.652 4.423 4.909 . 0 0 "[ . 1 .]" 1
250 1 28 ARG HA 1 32 ARG H 5.000 . 5.000 4.016 3.366 4.639 . 0 0 "[ . 1 .]" 1
251 1 24 GLN HA 1 28 ARG HG2 5.000 . 5.000 5.118 5.002 5.331 0.331 12 0 "[ . 1 .]" 1
252 1 29 LEU HA 1 31 LEU H 5.000 . 5.000 4.504 4.070 5.063 0.063 15 0 "[ . 1 .]" 1
253 1 29 LEU HA 1 32 ARG H 5.000 . 5.000 3.951 3.667 4.185 . 0 0 "[ . 1 .]" 1
254 1 26 VAL H 1 29 LEU H 5.000 . 5.000 4.560 4.296 4.710 . 0 0 "[ . 1 .]" 1
255 1 27 CYS HB3 1 29 LEU H 5.000 . 5.000 4.891 4.577 5.054 0.054 3 0 "[ . 1 .]" 1
256 1 30 VAL HA 1 33 CYS HB3 5.000 . 5.000 4.475 3.417 5.024 0.024 8 0 "[ . 1 .]" 1
257 1 30 VAL HA 1 33 CYS HB2 5.000 . 5.000 4.699 3.606 5.118 0.118 14 0 "[ . 1 .]" 1
258 1 30 VAL QG 1 32 ARG H 5.000 . 8.000 4.351 4.112 4.541 . 0 0 "[ . 1 .]" 1
259 1 30 VAL QG 1 32 ARG QD 5.000 . 9.000 5.689 4.808 6.727 . 0 0 "[ . 1 .]" 1
260 1 30 VAL QG 1 32 ARG HE 5.000 . 8.000 7.077 6.349 7.957 . 0 0 "[ . 1 .]" 1
261 1 30 VAL QG 1 33 CYS HB3 5.000 . 8.000 3.744 2.865 4.256 . 0 0 "[ . 1 .]" 1
262 1 30 VAL QG 1 33 CYS HB2 5.000 . 8.000 3.897 2.620 4.766 . 0 0 "[ . 1 .]" 1
263 1 7 LEU MD2 1 23 PRO HB3 5.000 . 6.000 4.581 2.875 5.116 . 0 0 "[ . 1 .]" 1
264 1 8 ILE MG 1 27 CYS HA 5.000 . 6.000 4.942 4.280 5.197 . 0 0 "[ . 1 .]" 1
265 1 9 LYS QE 1 24 GLN QB 5.000 . 7.000 5.479 4.179 5.791 . 0 0 "[ . 1 .]" 1
266 1 5 ARG H 1 28 ARG HA 5.000 . 6.000 5.256 4.346 6.034 0.034 12 0 "[ . 1 .]" 1
267 1 5 ARG H 1 28 ARG HG3 5.000 . 5.000 5.099 4.974 5.287 0.287 12 0 "[ . 1 .]" 1
268 1 2 TRP HE3 1 34 SER QB 5.000 . 6.000 5.172 4.248 5.357 . 0 0 "[ . 1 .]" 1
269 1 5 ARG HA 1 8 ILE H 5.000 . 5.000 3.102 2.939 3.344 . 0 0 "[ . 1 .]" 1
270 1 5 ARG HA 1 9 LYS H 5.000 . 5.000 3.234 3.057 3.402 . 0 0 "[ . 1 .]" 1
271 1 6 ALA HA 1 10 ARG H 5.000 . 5.000 3.089 2.727 3.623 . 0 0 "[ . 1 .]" 1
272 1 8 ILE MG 1 9 LYS H 5.000 . 6.000 3.841 3.635 4.077 . 0 0 "[ . 1 .]" 1
273 1 8 ILE MG 1 28 ARG QH 5.000 . 9.000 3.674 2.928 5.286 . 0 0 "[ . 1 .]" 1
274 1 10 ARG QD 1 11 ILE MG 5.000 . 9.000 5.104 4.319 5.797 . 0 0 "[ . 1 .]" 1
275 1 12 GLN HA 1 13 ALA H 3.400 . 3.400 3.129 2.831 3.340 . 0 0 "[ . 1 .]" 1
276 1 12 GLN QB 1 13 ALA MB 5.000 . 7.000 3.629 3.128 4.039 . 0 0 "[ . 1 .]" 1
277 1 13 ALA H 1 14 MET HA 5.000 . 5.000 3.440 3.401 3.549 . 0 0 "[ . 1 .]" 1
278 1 13 ALA H 1 14 MET QB 5.000 . 6.000 3.050 2.338 3.470 . 0 0 "[ . 1 .]" 1
279 1 20 ARG QB 1 21 MET H 5.000 . 6.000 2.411 1.790 3.987 0.010 13 0 "[ . 1 .]" 1
280 1 4 CYS H 1 32 ARG QB 5.000 . 6.000 2.420 1.791 3.972 0.009 13 0 "[ . 1 .]" 1
281 1 21 MET H 1 23 PRO HD3 5.000 . 5.000 3.802 2.021 4.661 . 0 0 "[ . 1 .]" 1
282 1 21 MET H 1 23 PRO HD2 5.000 . 5.000 4.101 2.116 5.036 0.036 7 0 "[ . 1 .]" 1
283 1 21 MET QB 1 22 LEU HB3 5.000 . 6.000 4.055 3.140 4.742 . 0 0 "[ . 1 .]" 1
284 1 24 GLN QB 1 27 CYS HB2 5.000 . 6.000 4.480 4.144 4.685 . 0 0 "[ . 1 .]" 1
285 1 24 GLN QB 1 28 ARG H 5.000 . 6.000 4.217 3.944 4.644 . 0 0 "[ . 1 .]" 1
286 1 26 VAL MG1 1 29 LEU H 5.000 . 8.000 3.837 3.544 4.237 . 0 0 "[ . 1 .]" 1
287 1 29 LEU H 1 30 VAL HB 5.000 . 5.000 2.834 2.411 3.181 . 0 0 "[ . 1 .]" 1
288 1 27 CYS HB2 1 30 VAL HB 5.000 . 5.000 4.820 4.361 5.094 0.094 14 0 "[ . 1 .]" 1
289 1 28 ARG H 1 30 VAL HB 5.000 . 5.000 2.853 2.414 3.231 . 0 0 "[ . 1 .]" 1
290 1 27 CYS HB2 1 30 VAL QG 5.000 . 5.000 3.671 2.611 4.356 . 0 0 "[ . 1 .]" 1
291 1 29 LEU QB 1 30 VAL H 5.000 . 6.000 2.770 2.698 2.890 . 0 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 28
_Distance_constraint_stats_list.Viol_count 144
_Distance_constraint_stats_list.Viol_total 134.974
_Distance_constraint_stats_list.Viol_max 0.226
_Distance_constraint_stats_list.Viol_rms 0.0400
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0214
_Distance_constraint_stats_list.Viol_average_violations_only 0.0625
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 LEU 0.343 0.054 10 0 "[ . 1 .]"
1 4 CYS 0.256 0.226 12 0 "[ . 1 .]"
1 5 ARG 1.003 0.138 7 0 "[ . 1 .]"
1 6 ALA 0.918 0.192 13 0 "[ . 1 .]"
1 7 LEU 1.598 0.180 14 0 "[ . 1 .]"
1 8 ILE 0.531 0.226 12 0 "[ . 1 .]"
1 9 LYS 1.111 0.138 7 0 "[ . 1 .]"
1 10 ARG 1.780 0.192 13 0 "[ . 1 .]"
1 11 ILE 1.254 0.180 14 0 "[ . 1 .]"
1 12 GLN 0.275 0.117 10 0 "[ . 1 .]"
1 13 ALA 0.108 0.057 11 0 "[ . 1 .]"
1 14 MET 0.862 0.145 9 0 "[ . 1 .]"
1 23 PRO 1.572 0.176 11 0 "[ . 1 .]"
1 24 GLN 0.097 0.045 15 0 "[ . 1 .]"
1 25 LEU 1.057 0.112 7 0 "[ . 1 .]"
1 26 VAL 0.209 0.057 5 0 "[ . 1 .]"
1 27 CYS 1.690 0.176 11 0 "[ . 1 .]"
1 28 ARG 1.024 0.137 8 0 "[ . 1 .]"
1 29 LEU 1.057 0.112 7 0 "[ . 1 .]"
1 30 VAL 0.209 0.057 5 0 "[ . 1 .]"
1 31 LEU 0.118 0.086 15 0 "[ . 1 .]"
1 32 ARG 0.927 0.137 8 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 3 LEU O 1 7 LEU H 2.200 . 2.400 2.358 1.683 2.454 0.054 10 0 "[ . 1 .]" 2
2 1 3 LEU O 1 7 LEU N 3.300 2.500 3.500 3.185 2.597 3.403 . 0 0 "[ . 1 .]" 2
3 1 4 CYS O 1 8 ILE H 2.200 . 2.400 2.080 1.684 2.626 0.226 12 0 "[ . 1 .]" 2
4 1 4 CYS O 1 8 ILE N 3.300 2.500 3.500 2.982 2.590 3.447 . 0 0 "[ . 1 .]" 2
5 1 5 ARG O 1 9 LYS H 2.200 . 2.400 2.465 2.377 2.538 0.138 7 0 "[ . 1 .]" 2
6 1 5 ARG O 1 9 LYS N 3.300 2.500 3.500 3.222 2.900 3.385 . 0 0 "[ . 1 .]" 2
7 1 6 ALA O 1 10 ARG H 2.200 . 2.400 2.461 2.408 2.592 0.192 13 0 "[ . 1 .]" 2
8 1 6 ALA O 1 10 ARG N 3.300 2.500 3.500 3.294 3.136 3.435 . 0 0 "[ . 1 .]" 2
9 1 7 LEU O 1 11 ILE H 2.200 . 2.400 2.484 2.419 2.580 0.180 14 0 "[ . 1 .]" 2
10 1 7 LEU O 1 11 ILE N 3.300 2.500 3.500 3.199 3.099 3.350 . 0 0 "[ . 1 .]" 2
11 1 8 ILE O 1 12 GLN H 2.200 . 2.400 2.233 1.691 2.517 0.117 10 0 "[ . 1 .]" 2
12 1 8 ILE O 1 12 GLN N 3.300 2.500 3.500 3.023 2.527 3.385 . 0 0 "[ . 1 .]" 2
13 1 9 LYS O 1 13 ALA H 2.200 . 2.400 2.034 1.643 2.410 0.057 11 0 "[ . 1 .]" 2
14 1 9 LYS O 1 13 ALA N 3.300 2.500 3.500 2.877 2.497 3.334 0.003 13 0 "[ . 1 .]" 2
15 1 10 ARG O 1 14 MET H 2.200 . 2.400 2.393 1.701 2.545 0.145 9 0 "[ . 1 .]" 2
16 1 10 ARG O 1 14 MET N 3.300 2.500 3.500 3.147 2.508 3.439 . 0 0 "[ . 1 .]" 2
17 1 23 PRO O 1 27 CYS H 2.200 . 2.400 1.648 1.524 2.213 0.176 11 0 "[ . 1 .]" 2
18 1 23 PRO O 1 27 CYS N 3.300 2.500 3.500 2.524 2.428 2.784 0.072 9 0 "[ . 1 .]" 2
19 1 24 GLN O 1 28 ARG H 2.200 . 2.400 2.077 1.737 2.445 0.045 15 0 "[ . 1 .]" 2
20 1 24 GLN O 1 28 ARG N 3.300 2.500 3.500 2.964 2.587 3.354 . 0 0 "[ . 1 .]" 2
21 1 25 LEU O 1 29 LEU H 2.200 . 2.400 2.469 2.378 2.512 0.112 7 0 "[ . 1 .]" 2
22 1 25 LEU O 1 29 LEU N 3.300 2.500 3.500 3.265 3.072 3.363 . 0 0 "[ . 1 .]" 2
23 1 26 VAL O 1 30 VAL H 2.200 . 2.400 2.168 1.821 2.457 0.057 5 0 "[ . 1 .]" 2
24 1 26 VAL O 1 30 VAL N 3.300 2.500 3.500 2.944 2.650 3.238 . 0 0 "[ . 1 .]" 2
25 1 27 CYS O 1 31 LEU H 2.200 . 2.400 1.909 1.614 2.316 0.086 15 0 "[ . 1 .]" 2
26 1 27 CYS O 1 31 LEU N 3.300 2.500 3.500 2.759 2.549 3.097 . 0 0 "[ . 1 .]" 2
27 1 28 ARG O 1 32 ARG H 2.200 . 2.400 2.431 2.022 2.537 0.137 8 0 "[ . 1 .]" 2
28 1 28 ARG O 1 32 ARG N 3.300 2.500 3.500 3.185 2.817 3.387 . 0 0 "[ . 1 .]" 2
stop_
save_
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