NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644033 |
6uch   |
30672 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6uch
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 380
_Distance_constraint_stats_list.Viol_count 325
_Distance_constraint_stats_list.Viol_total 141.780
_Distance_constraint_stats_list.Viol_max 0.143
_Distance_constraint_stats_list.Viol_rms 0.0176
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0436
_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 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 SER 0.000 0.000 . 0 "[ . 1]"
1 6 MET 0.000 0.000 . 0 "[ . 1]"
1 7 PRO 0.000 0.000 . 0 "[ . 1]"
1 8 LEU 0.001 0.000 6 0 "[ . 1]"
1 9 LEU 1.995 0.097 8 0 "[ . 1]"
1 10 GLU 1.948 0.097 8 0 "[ . 1]"
1 11 THR 0.122 0.030 8 0 "[ . 1]"
1 12 LEU 2.611 0.143 9 0 "[ . 1]"
1 13 THR 1.178 0.069 2 0 "[ . 1]"
1 14 ASP 1.482 0.126 4 0 "[ . 1]"
1 15 ALA 1.285 0.126 4 0 "[ . 1]"
1 16 GLU 1.965 0.119 10 0 "[ . 1]"
1 17 MET 0.039 0.004 9 0 "[ . 1]"
1 18 GLU 0.025 0.004 9 0 "[ . 1]"
1 19 LYS 0.082 0.007 10 0 "[ . 1]"
1 20 LYS 0.002 0.002 4 0 "[ . 1]"
1 21 ILE 1.370 0.112 7 0 "[ . 1]"
1 22 ARG 0.621 0.041 2 0 "[ . 1]"
1 23 ASP 0.315 0.041 2 0 "[ . 1]"
1 24 GLN 1.036 0.104 9 0 "[ . 1]"
1 25 ASP 1.791 0.104 9 0 "[ . 1]"
1 26 ARG 0.798 0.088 2 0 "[ . 1]"
1 27 ASN 0.000 0.000 . 0 "[ . 1]"
1 28 THR 0.076 0.014 1 0 "[ . 1]"
1 29 ARG 0.019 0.012 9 0 "[ . 1]"
1 30 ARG 0.040 0.008 10 0 "[ . 1]"
1 31 MET 0.840 0.112 9 0 "[ . 1]"
1 32 ARG 0.845 0.112 9 0 "[ . 1]"
1 33 ARG 1.224 0.121 10 0 "[ . 1]"
1 34 LEU 1.282 0.121 10 0 "[ . 1]"
1 35 ALA 0.204 0.060 10 0 "[ . 1]"
1 36 ASN 0.146 0.060 10 0 "[ . 1]"
1 37 THR 0.000 0.000 . 0 "[ . 1]"
1 38 ALA 0.000 0.000 . 0 "[ . 1]"
1 39 PRO 0.000 0.000 . 0 "[ . 1]"
1 40 ALA 0.000 0.000 . 0 "[ . 1]"
1 41 TRP 0.000 0.000 . 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 4 GLY H 1 5 SER H 0.000 . 4.790 3.896 1.899 4.537 . 0 0 "[ . 1]" 1
2 1 5 SER H 1 6 MET H 0.000 . 4.570 4.093 2.480 4.563 . 0 0 "[ . 1]" 1
3 1 8 LEU H 1 9 LEU H 0.000 . 3.610 3.317 2.257 3.610 0.000 6 0 "[ . 1]" 1
4 1 9 LEU H 1 10 GLU H 0.000 . 3.790 3.176 1.776 3.875 0.085 9 0 "[ . 1]" 1
5 1 10 GLU H 1 11 THR H 0.000 . 3.920 3.568 2.883 3.948 0.028 8 0 "[ . 1]" 1
6 1 12 LEU H 1 13 THR H 0.000 . 4.230 4.286 4.282 4.299 0.069 2 0 "[ . 1]" 1
7 1 13 THR H 1 14 ASP H 0.000 . 4.320 4.332 4.309 4.374 0.054 2 0 "[ . 1]" 1
8 1 14 ASP H 1 15 ALA H 0.000 . 3.580 2.451 2.444 2.462 . 0 0 "[ . 1]" 1
9 1 15 ALA H 1 16 GLU H 0.000 . 3.300 2.665 2.635 2.720 . 0 0 "[ . 1]" 1
10 1 14 ASP H 1 16 GLU H 0.000 . 4.850 4.375 4.354 4.413 . 0 0 "[ . 1]" 1
11 1 16 GLU H 1 17 MET H 0.000 . 3.240 2.715 2.679 2.747 . 0 0 "[ . 1]" 1
12 1 17 MET H 1 18 GLU H 0.000 . 3.240 2.752 2.723 2.784 . 0 0 "[ . 1]" 1
13 1 15 ALA H 1 18 GLU H 0.000 . 4.850 4.663 4.599 4.781 . 0 0 "[ . 1]" 1
14 1 16 GLU H 1 18 GLU H 0.000 . 4.350 4.257 4.172 4.342 . 0 0 "[ . 1]" 1
15 1 13 THR H 1 16 GLU H 0.000 . 4.820 3.191 3.095 3.345 . 0 0 "[ . 1]" 1
16 1 18 GLU H 1 19 LYS H 0.000 . 3.390 2.561 2.502 2.602 . 0 0 "[ . 1]" 1
17 1 19 LYS H 1 20 LYS H 0.000 . 3.270 2.689 2.656 2.713 . 0 0 "[ . 1]" 1
18 1 20 LYS H 1 21 ILE H 0.000 . 3.390 2.645 2.574 2.704 . 0 0 "[ . 1]" 1
19 1 18 GLU H 1 20 LYS H 0.000 . 4.540 4.411 4.386 4.435 . 0 0 "[ . 1]" 1
20 1 21 ILE H 1 22 ARG H 0.000 . 3.330 2.755 2.689 2.782 . 0 0 "[ . 1]" 1
21 1 24 GLN H 1 25 ASP H 0.000 . 3.360 2.527 2.511 2.550 . 0 0 "[ . 1]" 1
22 1 25 ASP H 1 26 ARG H 0.000 . 3.420 2.491 2.476 2.527 . 0 0 "[ . 1]" 1
23 1 22 ARG H 1 23 ASP H 0.000 . 3.480 2.686 2.644 2.771 . 0 0 "[ . 1]" 1
24 1 23 ASP H 1 24 GLN H 0.000 . 3.580 2.696 2.671 2.722 . 0 0 "[ . 1]" 1
25 1 27 ASN H 1 28 THR H 0.000 . 3.730 2.631 2.611 2.668 . 0 0 "[ . 1]" 1
26 1 26 ARG H 1 27 ASN H 0.000 . 3.520 2.500 2.480 2.549 . 0 0 "[ . 1]" 1
27 1 28 THR H 1 30 ARG H 0.000 . 4.570 4.063 3.849 4.188 . 0 0 "[ . 1]" 1
28 1 29 ARG H 1 30 ARG H 0.000 . 3.390 2.661 2.536 2.744 . 0 0 "[ . 1]" 1
29 1 30 ARG H 1 31 MET H 0.000 . 3.480 2.667 2.535 2.723 . 0 0 "[ . 1]" 1
30 1 34 LEU H 1 35 ALA H 0.000 . 3.950 3.342 2.235 3.958 0.008 10 0 "[ . 1]" 1
31 1 35 ALA H 1 36 ASN H 0.000 . 4.040 3.626 2.685 4.055 0.015 10 0 "[ . 1]" 1
32 1 36 ASN H 1 37 THR H 0.000 . 4.380 3.514 1.605 4.365 . 0 0 "[ . 1]" 1
33 1 37 THR H 1 38 ALA H 0.000 . 4.070 3.629 2.565 4.040 . 0 0 "[ . 1]" 1
34 1 40 ALA H 1 41 TRP H 0.000 . 4.380 3.764 2.578 4.380 . 0 0 "[ . 1]" 1
35 1 5 SER HA 1 6 MET H 0.000 . 3.240 2.473 2.149 3.076 . 0 0 "[ . 1]" 1
36 1 5 SER QB 1 6 MET H 0.000 . 5.950 3.007 1.816 3.907 . 0 0 "[ . 1]" 1
37 1 7 PRO HA 1 8 LEU H 0.000 . 2.860 2.593 2.239 2.832 . 0 0 "[ . 1]" 1
38 1 7 PRO HB2 1 8 LEU H 0.000 . 4.480 2.545 1.771 4.041 . 0 0 "[ . 1]" 1
39 1 7 PRO HB3 1 8 LEU H 0.000 . 4.480 3.160 2.428 4.367 . 0 0 "[ . 1]" 1
40 1 8 LEU H 1 8 LEU HB2 0.000 . 3.760 2.744 2.116 3.604 . 0 0 "[ . 1]" 1
41 1 8 LEU H 1 8 LEU HB3 0.000 . 3.760 3.291 2.870 3.760 0.000 6 0 "[ . 1]" 1
42 1 8 LEU HA 1 9 LEU H 0.000 . 2.930 2.530 2.258 2.873 . 0 0 "[ . 1]" 1
43 1 9 LEU H 1 9 LEU HB2 0.000 . 3.480 2.922 2.168 3.517 0.037 2 0 "[ . 1]" 1
44 1 9 LEU H 1 9 LEU HB3 0.000 . 3.480 3.404 3.146 3.520 0.040 6 0 "[ . 1]" 1
45 1 9 LEU HA 1 10 GLU H 0.000 . 2.900 2.575 2.124 2.985 0.085 1 0 "[ . 1]" 1
46 1 10 GLU H 1 10 GLU HB3 0.000 . 3.670 3.502 2.964 3.684 0.014 2 0 "[ . 1]" 1
47 1 10 GLU H 1 10 GLU HB2 0.000 . 3.670 2.747 2.184 3.595 . 0 0 "[ . 1]" 1
48 1 9 LEU HB2 1 10 GLU H 0.000 . 4.350 4.238 4.025 4.421 0.071 3 0 "[ . 1]" 1
49 1 9 LEU HB3 1 10 GLU H 0.000 . 4.350 4.094 3.914 4.322 . 0 0 "[ . 1]" 1
50 1 10 GLU HA 1 11 THR H 0.000 . 3.080 2.578 2.149 3.110 0.030 8 0 "[ . 1]" 1
51 1 11 THR HB 1 12 LEU H 0.000 . 4.230 3.623 2.087 4.235 0.005 9 0 "[ . 1]" 1
52 1 12 LEU HB2 1 13 THR H 0.000 . 4.140 2.614 2.525 3.292 . 0 0 "[ . 1]" 1
53 1 11 THR H 1 11 THR HB 0.000 . 3.580 3.232 2.645 3.584 0.004 6 0 "[ . 1]" 1
54 1 11 THR HA 1 12 LEU H 0.000 . 2.740 2.384 2.153 2.646 . 0 0 "[ . 1]" 1
55 1 13 THR H 1 13 THR HB 0.000 . 3.860 3.738 3.586 3.825 . 0 0 "[ . 1]" 1
56 1 12 LEU HA 1 13 THR H 0.000 . 2.740 2.789 2.776 2.799 0.059 3 0 "[ . 1]" 1
57 1 12 LEU H 1 12 LEU HB3 0.000 . 3.760 3.711 3.523 3.747 . 0 0 "[ . 1]" 1
58 1 12 LEU H 1 12 LEU HB2 0.000 . 2.710 2.691 2.368 2.734 0.024 10 0 "[ . 1]" 1
59 1 12 LEU HB3 1 13 THR H 0.000 . 3.610 1.971 1.724 2.009 . 0 0 "[ . 1]" 1
60 1 13 THR HA 1 14 ASP H 0.000 . 2.860 2.743 2.710 2.765 . 0 0 "[ . 1]" 1
61 1 14 ASP H 1 14 ASP HB3 0.000 . 3.480 3.089 2.382 3.479 . 0 0 "[ . 1]" 1
62 1 16 GLU H 1 16 GLU HB3 0.000 . 3.480 3.505 3.504 3.507 0.027 1 0 "[ . 1]" 1
63 1 13 THR HB 1 14 ASP H 0.000 . 3.240 1.887 1.732 2.089 . 0 0 "[ . 1]" 1
64 1 13 THR HA 1 15 ALA H 0.000 . 5.040 4.402 4.387 4.417 . 0 0 "[ . 1]" 1
65 1 14 ASP HA 1 15 ALA H 0.000 . 3.330 3.455 3.454 3.456 0.126 4 0 "[ . 1]" 1
66 1 13 THR HA 1 16 GLU H 0.000 . 5.500 4.964 4.941 5.006 . 0 0 "[ . 1]" 1
67 1 13 THR HB 1 16 GLU H 0.000 . 5.190 4.370 4.033 4.824 . 0 0 "[ . 1]" 1
68 1 14 ASP HA 1 16 GLU H 0.000 . 5.310 4.556 4.477 4.602 . 0 0 "[ . 1]" 1
69 1 15 ALA HA 1 17 MET H 0.000 . 5.470 4.623 4.543 4.685 . 0 0 "[ . 1]" 1
70 1 14 ASP HA 1 17 MET H 0.000 . 4.350 3.556 3.450 3.614 . 0 0 "[ . 1]" 1
71 1 14 ASP HA 1 18 GLU H 0.000 . 4.910 3.812 3.668 4.014 . 0 0 "[ . 1]" 1
72 1 16 GLU HA 1 18 GLU H 0.000 . 5.220 4.632 4.543 4.713 . 0 0 "[ . 1]" 1
73 1 14 ASP H 1 14 ASP HB2 0.000 . 3.480 2.368 2.090 3.549 0.069 10 0 "[ . 1]" 1
74 1 14 ASP HB2 1 15 ALA H 0.000 . 4.140 3.514 3.110 4.132 . 0 0 "[ . 1]" 1
75 1 14 ASP HB3 1 15 ALA H 0.000 . 4.140 3.358 2.938 4.170 0.030 10 0 "[ . 1]" 1
76 1 16 GLU H 1 16 GLU HB2 0.000 . 3.480 2.197 2.195 2.200 . 0 0 "[ . 1]" 1
77 1 17 MET QB 1 18 GLU H 0.000 . 4.430 2.827 2.426 3.258 . 0 0 "[ . 1]" 1
78 1 18 GLU H 1 18 GLU QB 0.000 . 3.900 2.233 2.047 2.402 . 0 0 "[ . 1]" 1
79 1 19 LYS H 1 19 LYS HB3 0.000 . 3.170 3.174 3.171 3.177 0.007 10 0 "[ . 1]" 1
80 1 17 MET HA 1 20 LYS H 0.000 . 4.070 3.683 3.611 3.770 . 0 0 "[ . 1]" 1
81 1 18 GLU HA 1 21 ILE H 0.000 . 4.200 3.652 3.496 3.739 . 0 0 "[ . 1]" 1
82 1 21 ILE HA 1 22 ARG H 0.000 . 3.520 3.550 3.541 3.557 0.037 9 0 "[ . 1]" 1
83 1 22 ARG HA 1 23 ASP H 0.000 . 3.520 3.551 3.544 3.561 0.041 2 0 "[ . 1]" 1
84 1 23 ASP H 1 23 ASP HB2 0.000 . 3.640 2.265 2.118 2.375 . 0 0 "[ . 1]" 1
85 1 21 ILE HA 1 24 GLN H 0.000 . 4.600 3.653 3.564 3.713 . 0 0 "[ . 1]" 1
86 1 16 GLU HA 1 19 LYS H 0.000 . 4.350 3.425 3.374 3.479 . 0 0 "[ . 1]" 1
87 1 15 ALA HA 1 19 LYS H 0.000 . 5.310 4.038 3.964 4.154 . 0 0 "[ . 1]" 1
88 1 19 LYS H 1 19 LYS HB2 0.000 . 3.170 2.085 2.081 2.090 . 0 0 "[ . 1]" 1
89 1 18 GLU QB 1 19 LYS H 0.000 . 4.670 2.890 2.796 3.400 . 0 0 "[ . 1]" 1
90 1 21 ILE H 1 21 ILE HB 0.000 . 3.050 2.310 2.257 2.397 . 0 0 "[ . 1]" 1
91 1 19 LYS HA 1 22 ARG H 0.000 . 4.450 3.885 3.797 4.023 . 0 0 "[ . 1]" 1
92 1 22 ARG QB 1 23 ASP H 0.000 . 4.520 2.817 2.408 3.329 . 0 0 "[ . 1]" 1
93 1 23 ASP H 1 23 ASP HB3 0.000 . 3.640 2.847 2.708 3.070 . 0 0 "[ . 1]" 1
94 1 20 LYS HA 1 23 ASP H 0.000 . 4.200 3.563 3.494 3.621 . 0 0 "[ . 1]" 1
95 1 19 LYS HA 1 23 ASP H 0.000 . 5.340 3.938 3.813 4.019 . 0 0 "[ . 1]" 1
96 1 23 ASP HB3 1 24 GLN H 0.000 . 4.450 2.505 2.462 2.600 . 0 0 "[ . 1]" 1
97 1 23 ASP HB2 1 24 GLN H 0.000 . 4.450 3.552 3.337 3.679 . 0 0 "[ . 1]" 1
98 1 24 GLN HA 1 25 ASP H 0.000 . 3.360 3.464 3.462 3.464 0.104 9 0 "[ . 1]" 1
99 1 23 ASP HA 1 26 ARG H 0.000 . 4.450 3.484 3.438 3.513 . 0 0 "[ . 1]" 1
100 1 24 GLN HA 1 27 ASN H 0.000 . 4.350 3.443 3.418 3.494 . 0 0 "[ . 1]" 1
101 1 26 ARG QB 1 27 ASN H 0.000 . 5.290 2.714 2.620 2.785 . 0 0 "[ . 1]" 1
102 1 23 ASP HA 1 25 ASP H 0.000 . 5.250 4.119 4.074 4.142 . 0 0 "[ . 1]" 1
103 1 21 ILE HA 1 25 ASP H 0.000 . 5.220 4.049 3.955 4.115 . 0 0 "[ . 1]" 1
104 1 25 ASP HA 1 26 ARG H 0.000 . 3.450 3.525 3.522 3.538 0.088 2 0 "[ . 1]" 1
105 1 22 ARG HA 1 26 ARG H 0.000 . 5.190 4.112 4.065 4.180 . 0 0 "[ . 1]" 1
106 1 25 ASP QB 1 26 ARG H 0.000 . 4.800 2.648 2.545 2.736 . 0 0 "[ . 1]" 1
107 1 25 ASP HA 1 27 ASN H 0.000 . 5.500 4.445 4.395 4.509 . 0 0 "[ . 1]" 1
108 1 27 ASN QB 1 28 THR H 0.000 . 5.140 2.662 2.466 2.979 . 0 0 "[ . 1]" 1
109 1 25 ASP HA 1 28 THR H 0.000 . 4.630 3.735 3.711 3.765 . 0 0 "[ . 1]" 1
110 1 28 THR H 1 28 THR HB 0.000 . 3.360 2.086 2.082 2.089 . 0 0 "[ . 1]" 1
111 1 24 GLN HA 1 28 THR H 0.000 . 5.380 3.634 3.620 3.652 . 0 0 "[ . 1]" 1
112 1 26 ARG QB 1 28 THR H 0.000 . 6.380 4.865 4.832 4.908 . 0 0 "[ . 1]" 1
113 1 28 THR HB 1 29 ARG H 0.000 . 3.640 2.944 2.924 2.982 . 0 0 "[ . 1]" 1
114 1 30 ARG H 1 30 ARG HB2 0.000 . 3.550 2.128 2.078 2.151 . 0 0 "[ . 1]" 1
115 1 27 ASN HA 1 30 ARG H 0.000 . 4.940 3.660 3.503 3.789 . 0 0 "[ . 1]" 1
116 1 26 ARG HA 1 30 ARG H 0.000 . 5.500 3.710 3.615 3.832 . 0 0 "[ . 1]" 1
117 1 30 ARG H 1 30 ARG HB3 0.000 . 3.550 3.439 3.355 3.471 . 0 0 "[ . 1]" 1
118 1 29 ARG QB 1 30 ARG H 0.000 . 4.890 2.649 2.528 2.871 . 0 0 "[ . 1]" 1
119 1 30 ARG HA 1 31 MET H 0.000 . 3.550 3.550 3.529 3.558 0.008 10 0 "[ . 1]" 1
120 1 28 THR HA 1 31 MET H 0.000 . 5.340 3.574 3.391 3.625 . 0 0 "[ . 1]" 1
121 1 30 ARG HB3 1 31 MET H 0.000 . 4.200 3.122 2.964 3.297 . 0 0 "[ . 1]" 1
122 1 30 ARG HB2 1 31 MET H 0.000 . 4.200 2.864 2.799 2.994 . 0 0 "[ . 1]" 1
123 1 33 ARG HA 1 34 LEU H 0.000 . 3.300 3.420 3.419 3.421 0.121 10 0 "[ . 1]" 1
124 1 33 ARG HB2 1 34 LEU H 0.000 . 4.200 4.054 3.105 4.201 0.001 7 0 "[ . 1]" 1
125 1 34 LEU HA 1 35 ALA H 0.000 . 3.330 2.826 2.147 3.355 0.025 6 0 "[ . 1]" 1
126 1 31 MET HA 1 32 ARG H 0.000 . 3.360 3.441 3.429 3.472 0.112 9 0 "[ . 1]" 1
127 1 31 MET QB 1 32 ARG H 0.000 . 5.050 3.140 2.835 3.640 . 0 0 "[ . 1]" 1
128 1 34 LEU QB 1 35 ALA H 0.000 . 5.610 3.151 1.722 3.934 . 0 0 "[ . 1]" 1
129 1 29 ARG HA 1 32 ARG H 0.000 . 4.600 3.339 3.225 3.440 . 0 0 "[ . 1]" 1
130 1 33 ARG HB3 1 34 LEU H 0.000 . 4.200 4.022 3.945 4.218 0.018 4 0 "[ . 1]" 1
131 1 35 ALA HA 1 36 ASN H 0.000 . 3.450 2.990 2.154 3.510 0.060 10 0 "[ . 1]" 1
132 1 39 PRO HA 1 40 ALA H 0.000 . 3.360 2.498 2.175 2.805 . 0 0 "[ . 1]" 1
133 1 40 ALA HA 1 41 TRP H 0.000 . 3.520 2.536 2.173 3.472 . 0 0 "[ . 1]" 1
134 1 37 THR HA 1 38 ALA H 0.000 . 3.300 2.515 2.147 3.079 . 0 0 "[ . 1]" 1
135 1 37 THR HB 1 38 ALA H 0.000 . 4.480 3.859 1.834 4.460 . 0 0 "[ . 1]" 1
136 1 20 LYS QB 1 21 ILE H 0.000 . 4.580 2.933 2.322 3.284 . 0 0 "[ . 1]" 1
137 1 17 MET HA 1 21 ILE H 0.000 . 5.500 3.875 3.610 4.049 . 0 0 "[ . 1]" 1
138 1 18 GLU HA 1 22 ARG H 0.000 . 4.910 3.426 3.203 3.616 . 0 0 "[ . 1]" 1
139 1 25 ASP H 1 27 ASN H 0.000 . 5.280 3.892 3.868 3.929 . 0 0 "[ . 1]" 1
140 1 23 ASP H 1 25 ASP H 0.000 . 5.310 3.843 3.816 3.898 . 0 0 "[ . 1]" 1
141 1 24 GLN QB 1 25 ASP H 0.000 . 4.670 3.095 2.855 3.396 . 0 0 "[ . 1]" 1
142 1 24 GLN HA 1 26 ARG H 0.000 . 5.500 4.387 4.348 4.505 . 0 0 "[ . 1]" 1
143 1 25 ASP QB 1 27 ASN H 0.000 . 6.380 4.651 4.585 4.763 . 0 0 "[ . 1]" 1
144 1 27 ASN H 1 29 ARG H 0.000 . 5.220 4.064 4.033 4.100 . 0 0 "[ . 1]" 1
145 1 29 ARG HA 1 31 MET H 0.000 . 5.340 4.509 4.396 4.647 . 0 0 "[ . 1]" 1
146 1 10 GLU H 1 10 GLU HG3 0.000 . 4.910 3.850 1.975 4.797 . 0 0 "[ . 1]" 1
147 1 10 GLU H 1 10 GLU HG2 0.000 . 4.910 3.969 2.949 4.906 . 0 0 "[ . 1]" 1
148 1 13 THR H 1 16 GLU HG3 0.000 . 4.850 3.188 3.067 3.338 . 0 0 "[ . 1]" 1
149 1 13 THR H 1 16 GLU HG2 0.000 . 4.850 4.626 4.502 4.807 . 0 0 "[ . 1]" 1
150 1 18 GLU H 1 18 GLU HG2 0.000 . 4.040 3.210 2.360 4.001 . 0 0 "[ . 1]" 1
151 1 16 GLU H 1 16 GLU HG3 0.000 . 3.300 3.047 3.041 3.053 . 0 0 "[ . 1]" 1
152 1 16 GLU H 1 16 GLU HG2 0.000 . 3.300 3.303 3.297 3.307 0.007 10 0 "[ . 1]" 1
153 1 17 MET H 1 17 MET HG3 0.000 . 3.980 3.420 2.718 3.982 0.002 8 0 "[ . 1]" 1
154 1 17 MET H 1 17 MET HG2 0.000 . 3.980 2.979 2.504 3.212 . 0 0 "[ . 1]" 1
155 1 12 LEU HB2 1 17 MET H 0.000 . 5.500 4.124 3.649 4.452 . 0 0 "[ . 1]" 1
156 1 12 LEU HB3 1 17 MET H 0.000 . 5.130 4.331 3.722 4.752 . 0 0 "[ . 1]" 1
157 1 17 MET HG3 1 18 GLU H 0.000 . 4.760 3.569 2.459 4.763 0.003 4 0 "[ . 1]" 1
158 1 17 MET HG2 1 18 GLU H 0.000 . 4.760 3.261 1.798 4.764 0.004 9 0 "[ . 1]" 1
159 1 18 GLU H 1 18 GLU HG3 0.000 . 4.040 3.269 2.192 4.037 . 0 0 "[ . 1]" 1
160 1 21 ILE H 1 21 ILE HG13 0.000 . 3.270 2.659 2.365 2.845 . 0 0 "[ . 1]" 1
161 1 24 GLN H 1 24 GLN HG2 0.000 . 4.260 3.406 2.326 4.155 . 0 0 "[ . 1]" 1
162 1 19 LYS H 1 19 LYS HG2 0.000 . 4.510 3.841 3.804 3.930 . 0 0 "[ . 1]" 1
163 1 19 LYS H 1 19 LYS HG3 0.000 . 4.510 4.130 3.992 4.184 . 0 0 "[ . 1]" 1
164 1 21 ILE H 1 21 ILE HG12 0.000 . 3.270 3.273 3.271 3.276 0.006 4 0 "[ . 1]" 1
165 1 22 ARG H 1 22 ARG HG2 0.000 . 4.070 2.864 2.382 3.753 . 0 0 "[ . 1]" 1
166 1 22 ARG H 1 22 ARG HG3 0.000 . 4.070 3.353 2.430 4.040 . 0 0 "[ . 1]" 1
167 1 22 ARG HG3 1 23 ASP H 0.000 . 5.500 3.795 2.247 4.835 . 0 0 "[ . 1]" 1
168 1 22 ARG HG2 1 23 ASP H 0.000 . 5.500 3.575 1.742 5.041 . 0 0 "[ . 1]" 1
169 1 24 GLN H 1 24 GLN HG3 0.000 . 4.260 3.749 2.889 4.190 . 0 0 "[ . 1]" 1
170 1 26 ARG H 1 26 ARG HG2 0.000 . 3.980 3.415 3.060 4.000 0.020 2 0 "[ . 1]" 1
171 1 26 ARG H 1 26 ARG HG3 0.000 . 3.980 3.251 2.633 3.911 . 0 0 "[ . 1]" 1
172 1 29 ARG H 1 29 ARG HG3 0.000 . 4.140 3.483 3.003 3.950 . 0 0 "[ . 1]" 1
173 1 29 ARG H 1 29 ARG HG2 0.000 . 4.140 2.908 2.663 3.146 . 0 0 "[ . 1]" 1
174 1 30 ARG H 1 30 ARG HG2 0.000 . 4.170 3.389 2.990 4.014 . 0 0 "[ . 1]" 1
175 1 30 ARG H 1 30 ARG HG3 0.000 . 4.170 3.587 2.957 4.098 . 0 0 "[ . 1]" 1
176 1 31 MET H 1 31 MET HG3 0.000 . 4.200 3.397 2.644 4.174 . 0 0 "[ . 1]" 1
177 1 31 MET H 1 31 MET HG2 0.000 . 4.200 3.084 2.317 4.026 . 0 0 "[ . 1]" 1
178 1 33 ARG H 1 33 ARG HG2 0.000 . 4.200 2.506 1.863 3.373 . 0 0 "[ . 1]" 1
179 1 33 ARG H 1 33 ARG HG3 0.000 . 4.200 3.193 2.393 3.894 . 0 0 "[ . 1]" 1
180 1 32 ARG H 1 32 ARG HG2 0.000 . 3.830 3.412 2.778 3.834 0.004 10 0 "[ . 1]" 1
181 1 32 ARG H 1 32 ARG HG3 0.000 . 3.830 3.419 2.909 3.845 0.015 9 0 "[ . 1]" 1
182 1 8 LEU H 1 8 LEU MD1 0.000 . 5.840 3.679 2.447 4.273 . 0 0 "[ . 1]" 1
183 1 8 LEU H 1 8 LEU MD2 0.000 . 5.840 4.061 1.873 4.819 . 0 0 "[ . 1]" 1
184 1 11 THR MG 1 12 LEU H 0.000 . 4.130 3.285 1.954 3.992 . 0 0 "[ . 1]" 1
185 1 12 LEU H 1 12 LEU MD1 0.000 . 4.810 3.090 2.183 3.763 . 0 0 "[ . 1]" 1
186 1 12 LEU H 1 12 LEU MD2 0.000 . 4.810 3.490 1.671 4.047 . 0 0 "[ . 1]" 1
187 1 13 THR H 1 13 THR MG 0.000 . 3.420 2.875 2.484 3.301 . 0 0 "[ . 1]" 1
188 1 12 LEU MD1 1 13 THR H 0.000 . 5.430 3.982 3.813 4.198 . 0 0 "[ . 1]" 1
189 1 12 LEU MD2 1 13 THR H 0.000 . 5.430 3.787 3.653 4.189 . 0 0 "[ . 1]" 1
190 1 11 THR H 1 11 THR MG 0.000 . 4.010 2.976 1.992 3.805 . 0 0 "[ . 1]" 1
191 1 13 THR MG 1 14 ASP H 0.000 . 4.320 3.455 3.097 3.709 . 0 0 "[ . 1]" 1
192 1 15 ALA H 1 15 ALA MB 0.000 . 3.420 2.123 2.037 2.242 . 0 0 "[ . 1]" 1
193 1 13 THR MG 1 15 ALA H 0.000 . 5.280 4.178 4.092 4.221 . 0 0 "[ . 1]" 1
194 1 15 ALA MB 1 16 GLU H 0.000 . 3.420 2.435 2.343 2.543 . 0 0 "[ . 1]" 1
195 1 13 THR MG 1 16 GLU H 0.000 . 5.620 4.530 4.220 4.871 . 0 0 "[ . 1]" 1
196 1 15 ALA MB 1 17 MET H 0.000 . 5.250 4.513 4.496 4.533 . 0 0 "[ . 1]" 1
197 1 15 ALA MB 1 18 GLU H 0.000 . 6.390 4.752 4.696 4.808 . 0 0 "[ . 1]" 1
198 1 21 ILE H 1 21 ILE MG 0.000 . 4.190 3.694 3.669 3.728 . 0 0 "[ . 1]" 1
199 1 21 ILE H 1 21 ILE MD 0.000 . 4.570 4.024 3.836 4.128 . 0 0 "[ . 1]" 1
200 1 21 ILE MG 1 22 ARG H 0.000 . 4.160 2.978 2.801 3.253 . 0 0 "[ . 1]" 1
201 1 28 THR MG 1 29 ARG H 0.000 . 4.220 2.291 2.223 2.388 . 0 0 "[ . 1]" 1
202 1 28 THR H 1 28 THR MG 0.000 . 4.190 3.391 3.366 3.413 . 0 0 "[ . 1]" 1
203 1 35 ALA H 1 35 ALA MB 0.000 . 3.420 2.568 2.112 2.996 . 0 0 "[ . 1]" 1
204 1 34 LEU MD1 1 35 ALA H 0.000 . 6.520 4.189 1.697 5.360 . 0 0 "[ . 1]" 1
205 1 34 LEU MD2 1 35 ALA H 0.000 . 6.520 3.964 1.878 5.193 . 0 0 "[ . 1]" 1
206 1 34 LEU H 1 34 LEU MD1 0.000 . 5.190 3.995 3.388 4.957 . 0 0 "[ . 1]" 1
207 1 34 LEU H 1 34 LEU MD2 0.000 . 5.190 3.978 2.678 5.041 . 0 0 "[ . 1]" 1
208 1 35 ALA MB 1 36 ASN H 0.000 . 4.260 2.427 1.678 3.679 . 0 0 "[ . 1]" 1
209 1 37 THR H 1 37 THR MG 0.000 . 4.500 3.243 2.175 3.927 . 0 0 "[ . 1]" 1
210 1 38 ALA H 1 38 ALA MB 0.000 . 3.420 2.556 2.183 3.013 . 0 0 "[ . 1]" 1
211 1 40 ALA MB 1 41 TRP H 0.000 . 4.660 3.070 1.718 3.720 . 0 0 "[ . 1]" 1
212 1 37 THR MG 1 38 ALA H 0.000 . 4.780 3.520 1.733 4.406 . 0 0 "[ . 1]" 1
213 1 11 THR HA 1 11 THR HB 0.000 . 2.860 2.641 2.369 2.856 . 0 0 "[ . 1]" 1
214 1 12 LEU HA 1 12 LEU HB2 0.000 . 2.860 2.997 2.959 3.003 0.143 9 0 "[ . 1]" 1
215 1 12 LEU HA 1 12 LEU HB3 0.000 . 2.800 2.387 2.350 2.690 . 0 0 "[ . 1]" 1
216 1 13 THR HA 1 13 THR HB 0.000 . 2.680 2.492 2.347 2.648 . 0 0 "[ . 1]" 1
217 1 16 GLU HA 1 16 GLU HB2 0.000 . 2.860 2.975 2.971 2.979 0.119 10 0 "[ . 1]" 1
218 1 16 GLU HA 1 16 GLU HB3 0.000 . 2.860 2.645 2.637 2.654 . 0 0 "[ . 1]" 1
219 1 14 ASP HA 1 17 MET QB 0.000 . 4.150 2.811 2.545 3.110 . 0 0 "[ . 1]" 1
220 1 15 ALA HA 1 18 GLU QB 0.000 . 3.930 2.865 2.704 3.405 . 0 0 "[ . 1]" 1
221 1 16 GLU HA 1 19 LYS HB2 0.000 . 3.300 2.416 2.348 2.456 . 0 0 "[ . 1]" 1
222 1 20 LYS HA 1 23 ASP HB2 0.000 . 3.450 3.310 3.019 3.452 0.002 4 0 "[ . 1]" 1
223 1 17 MET HA 1 20 LYS QB 0.000 . 4.490 3.637 3.034 4.295 . 0 0 "[ . 1]" 1
224 1 18 GLU HA 1 21 ILE HB 0.000 . 2.830 2.483 2.386 2.587 . 0 0 "[ . 1]" 1
225 1 21 ILE HA 1 21 ILE HB 0.000 . 2.900 2.999 2.988 3.012 0.112 7 0 "[ . 1]" 1
226 1 21 ILE HA 1 24 GLN QB 0.000 . 4.210 2.939 2.693 3.278 . 0 0 "[ . 1]" 1
227 1 22 ARG HA 1 25 ASP QB 0.000 . 4.210 2.421 2.329 2.582 . 0 0 "[ . 1]" 1
228 1 26 ARG HA 1 29 ARG QB 0.000 . 4.520 2.650 2.549 2.757 . 0 0 "[ . 1]" 1
229 1 23 ASP HA 1 26 ARG QB 0.000 . 4.490 2.856 2.760 2.951 . 0 0 "[ . 1]" 1
230 1 24 GLN HA 1 27 ASN QB 0.000 . 4.270 2.608 2.465 2.788 . 0 0 "[ . 1]" 1
231 1 28 THR HA 1 28 THR HB 0.000 . 2.900 2.907 2.904 2.914 0.014 1 0 "[ . 1]" 1
232 1 25 ASP HA 1 28 THR HB 0.000 . 3.110 3.064 2.997 3.111 0.001 3 0 "[ . 1]" 1
233 1 30 ARG HA 1 30 ARG HB2 0.000 . 2.960 2.948 2.901 2.965 0.005 8 0 "[ . 1]" 1
234 1 30 ARG HA 1 30 ARG HB3 0.000 . 2.960 2.726 2.697 2.798 . 0 0 "[ . 1]" 1
235 1 28 THR HA 1 31 MET QB 0.000 . 4.360 3.108 2.624 3.871 . 0 0 "[ . 1]" 1
236 1 16 GLU HA 1 19 LYS HB3 0.000 . 3.300 3.269 3.219 3.301 0.001 5 0 "[ . 1]" 1
237 1 20 LYS HA 1 23 ASP HB3 0.000 . 3.450 3.009 2.703 3.399 . 0 0 "[ . 1]" 1
238 1 12 LEU HB2 1 16 GLU HB2 0.000 . 3.450 2.870 2.261 3.230 . 0 0 "[ . 1]" 1
239 1 12 LEU HB2 1 16 GLU HB3 0.000 . 3.450 3.338 2.741 3.442 . 0 0 "[ . 1]" 1
240 1 16 GLU HA 1 16 GLU HG2 0.000 . 3.270 2.020 2.011 2.029 . 0 0 "[ . 1]" 1
241 1 16 GLU HA 1 16 GLU HG3 0.000 . 3.270 3.268 3.260 3.275 0.005 2 0 "[ . 1]" 1
242 1 17 MET HA 1 17 MET HG2 0.000 . 4.040 2.983 2.115 3.783 . 0 0 "[ . 1]" 1
243 1 17 MET HA 1 17 MET HG3 0.000 . 4.040 3.397 3.259 3.636 . 0 0 "[ . 1]" 1
244 1 18 GLU HA 1 18 GLU HG2 0.000 . 3.730 2.564 1.931 3.731 0.001 1 0 "[ . 1]" 1
245 1 18 GLU HA 1 18 GLU HG3 0.000 . 3.730 3.240 2.628 3.636 . 0 0 "[ . 1]" 1
246 1 19 LYS HA 1 19 LYS HG2 0.000 . 3.390 1.980 1.910 2.017 . 0 0 "[ . 1]" 1
247 1 19 LYS HA 1 19 LYS HG3 0.000 . 3.390 3.344 3.206 3.392 0.002 6 0 "[ . 1]" 1
248 1 21 ILE HA 1 21 ILE HG12 0.000 . 3.240 2.130 2.056 2.252 . 0 0 "[ . 1]" 1
249 1 18 GLU HA 1 21 ILE HG13 0.000 . 5.500 3.988 3.601 4.209 . 0 0 "[ . 1]" 1
250 1 21 ILE HA 1 21 ILE HG13 0.000 . 3.240 3.189 3.118 3.228 . 0 0 "[ . 1]" 1
251 1 24 GLN HA 1 24 GLN HG2 0.000 . 4.040 2.770 1.964 3.731 . 0 0 "[ . 1]" 1
252 1 24 GLN HA 1 24 GLN HG3 0.000 . 4.040 3.229 2.634 3.697 . 0 0 "[ . 1]" 1
253 1 26 ARG HA 1 26 ARG HG2 0.000 . 3.480 2.257 1.994 3.503 0.023 2 0 "[ . 1]" 1
254 1 26 ARG HA 1 26 ARG HG3 0.000 . 3.480 3.211 2.187 3.480 . 0 0 "[ . 1]" 1
255 1 23 ASP HA 1 26 ARG QD 0.000 . 5.920 4.794 3.018 5.649 . 0 0 "[ . 1]" 1
256 1 29 ARG HA 1 29 ARG HG2 0.000 . 3.550 2.342 2.065 2.794 . 0 0 "[ . 1]" 1
257 1 29 ARG HA 1 29 ARG HG3 0.000 . 3.550 3.504 3.388 3.562 0.012 9 0 "[ . 1]" 1
258 1 30 ARG HA 1 30 ARG HG2 0.000 . 3.580 2.201 1.980 2.436 . 0 0 "[ . 1]" 1
259 1 30 ARG HA 1 30 ARG HG3 0.000 . 3.580 3.292 2.645 3.537 . 0 0 "[ . 1]" 1
260 1 31 MET HA 1 31 MET HG2 0.000 . 4.010 2.791 2.077 4.011 0.001 5 0 "[ . 1]" 1
261 1 31 MET HA 1 31 MET HG3 0.000 . 4.010 3.358 2.753 3.693 . 0 0 "[ . 1]" 1
262 1 18 GLU HA 1 21 ILE HG12 0.000 . 5.500 5.254 4.966 5.401 . 0 0 "[ . 1]" 1
263 1 23 ASP HA 1 26 ARG HG3 0.000 . 5.500 4.209 3.485 5.498 . 0 0 "[ . 1]" 1
264 1 23 ASP HA 1 26 ARG HG2 0.000 . 5.500 5.253 4.631 5.471 . 0 0 "[ . 1]" 1
265 1 30 ARG HA 1 33 ARG QD 0.000 . 6.380 3.125 2.039 4.687 . 0 0 "[ . 1]" 1
266 1 29 ARG HA 1 29 ARG HD2 0.000 . 4.450 3.201 1.873 4.244 . 0 0 "[ . 1]" 1
267 1 29 ARG HA 1 29 ARG HD3 0.000 . 4.450 3.136 1.876 4.146 . 0 0 "[ . 1]" 1
268 1 38 ALA HA 1 39 PRO HD3 0.000 . 3.080 2.399 2.140 2.724 . 0 0 "[ . 1]" 1
269 1 38 ALA HA 1 39 PRO HD2 0.000 . 3.080 2.148 1.996 2.318 . 0 0 "[ . 1]" 1
270 1 16 GLU HA 1 19 LYS QD 0.000 . 5.760 4.679 4.178 5.242 . 0 0 "[ . 1]" 1
271 1 17 MET HG2 1 20 LYS QD 0.000 . 6.380 5.280 3.015 6.380 . 0 0 "[ . 1]" 1
272 1 17 MET HG3 1 20 LYS QD 0.000 . 6.380 5.636 4.582 6.364 . 0 0 "[ . 1]" 1
273 1 22 ARG QB 1 25 ASP QB 0.000 . 7.140 4.095 3.964 4.218 . 0 0 "[ . 1]" 1
274 1 19 LYS HA 1 22 ARG HG2 0.000 . 5.500 4.078 2.304 5.506 0.006 6 0 "[ . 1]" 1
275 1 19 LYS HA 1 22 ARG QD 0.000 . 6.260 3.754 1.861 5.443 . 0 0 "[ . 1]" 1
276 1 19 LYS HA 1 22 ARG HG3 0.000 . 5.500 4.011 3.577 4.482 . 0 0 "[ . 1]" 1
277 1 27 ASN HA 1 30 ARG QD 0.000 . 6.380 4.972 3.559 5.590 . 0 0 "[ . 1]" 1
278 1 12 LEU HA 1 12 LEU MD1 0.000 . 4.750 3.477 1.809 3.937 . 0 0 "[ . 1]" 1
279 1 12 LEU HA 1 12 LEU MD2 0.000 . 4.750 2.688 2.032 3.680 . 0 0 "[ . 1]" 1
280 1 12 LEU HA 1 13 THR MG 0.000 . 5.680 3.418 2.998 3.827 . 0 0 "[ . 1]" 1
281 1 13 THR HA 1 13 THR MG 0.000 . 3.670 2.325 2.144 2.509 . 0 0 "[ . 1]" 1
282 1 13 THR HB 1 15 ALA MB 0.000 . 6.180 3.841 3.423 4.090 . 0 0 "[ . 1]" 1
283 1 21 ILE MG 1 22 ARG HA 0.000 . 4.690 3.033 2.873 3.352 . 0 0 "[ . 1]" 1
284 1 21 ILE MG 1 24 GLN QB 0.000 . 6.780 4.399 3.994 4.867 . 0 0 "[ . 1]" 1
285 1 21 ILE HA 1 21 ILE MD 0.000 . 4.570 3.444 3.326 3.605 . 0 0 "[ . 1]" 1
286 1 21 ILE HB 1 21 ILE MD 0.000 . 3.540 2.625 2.500 2.738 . 0 0 "[ . 1]" 1
287 1 21 ILE MG 1 25 ASP QB 0.000 . 7.400 3.168 2.934 3.533 . 0 0 "[ . 1]" 1
288 1 28 THR HA 1 28 THR MG 0.000 . 3.700 2.816 2.793 2.834 . 0 0 "[ . 1]" 1
289 1 9 LEU HA 1 9 LEU MD1 0.000 . 4.410 3.250 2.207 4.105 . 0 0 "[ . 1]" 1
290 1 9 LEU HA 1 9 LEU MD2 0.000 . 4.410 3.005 2.002 3.637 . 0 0 "[ . 1]" 1
291 1 18 GLU HA 1 21 ILE MD 0.000 . 4.470 3.893 3.471 4.194 . 0 0 "[ . 1]" 1
292 1 18 GLU HA 1 21 ILE MG 0.000 . 5.220 3.588 3.467 3.753 . 0 0 "[ . 1]" 1
293 1 25 ASP HA 1 28 THR MG 0.000 . 5.620 3.333 3.292 3.393 . 0 0 "[ . 1]" 1
294 1 15 ALA MB 1 18 GLU QB 0.000 . 7.060 4.283 4.155 4.743 . 0 0 "[ . 1]" 1
295 1 13 THR MG 1 16 GLU HG2 0.000 . 6.520 5.878 5.387 6.434 . 0 0 "[ . 1]" 1
296 1 13 THR MG 1 16 GLU HG3 0.000 . 6.520 4.523 4.024 5.134 . 0 0 "[ . 1]" 1
297 1 17 MET QB 1 21 ILE MD 0.000 . 6.930 3.886 3.216 4.551 . 0 0 "[ . 1]" 1
298 1 28 THR MG 1 32 ARG QD 0.000 . 7.030 3.568 2.124 5.160 . 0 0 "[ . 1]" 1
299 1 25 ASP QB 1 28 THR MG 0.000 . 7.400 4.838 4.657 4.978 . 0 0 "[ . 1]" 1
300 1 6 MET H 1 6 MET QB 0.000 . 3.370 2.838 2.164 3.342 . 0 0 "[ . 1]" 1
301 1 6 MET H 1 6 MET QG 0.000 . 4.420 3.388 1.773 4.084 . 0 0 "[ . 1]" 1
302 1 6 MET QB 1 7 PRO QD 0.000 . 4.100 2.946 1.780 3.822 . 0 0 "[ . 1]" 1
303 1 8 LEU H 1 8 LEU QB 0.000 . 2.950 2.558 2.095 2.827 . 0 0 "[ . 1]" 1
304 1 8 LEU H 1 8 LEU QD 0.000 . 4.850 3.210 1.867 3.995 . 0 0 "[ . 1]" 1
305 1 8 LEU HA 1 8 LEU QD 0.000 . 4.240 2.536 1.761 3.378 . 0 0 "[ . 1]" 1
306 1 9 LEU HA 1 9 LEU QD 0.000 . 3.770 2.649 1.859 3.030 . 0 0 "[ . 1]" 1
307 1 9 LEU QB 1 10 GLU H 0.000 . 3.610 3.692 3.666 3.707 0.097 8 0 "[ . 1]" 1
308 1 9 LEU QD 1 10 GLU H 0.000 . 5.230 3.865 1.797 4.560 . 0 0 "[ . 1]" 1
309 1 10 GLU H 1 10 GLU QB 0.000 . 3.060 2.600 2.162 2.893 . 0 0 "[ . 1]" 1
310 1 10 GLU H 1 10 GLU QG 0.000 . 4.030 3.395 1.947 4.027 . 0 0 "[ . 1]" 1
311 1 10 GLU QB 1 11 THR H 0.000 . 4.040 3.449 1.678 3.998 . 0 0 "[ . 1]" 1
312 1 10 GLU QG 1 11 THR H 0.000 . 5.340 3.892 2.828 4.800 . 0 0 "[ . 1]" 1
313 1 12 LEU H 1 12 LEU QD 0.000 . 4.030 2.742 1.657 3.131 . 0 0 "[ . 1]" 1
314 1 12 LEU HA 1 12 LEU QD 0.000 . 3.550 2.330 1.805 3.008 . 0 0 "[ . 1]" 1
315 1 12 LEU HA 1 16 GLU QB 0.000 . 4.260 4.047 3.924 4.259 . 0 0 "[ . 1]" 1
316 1 12 LEU HB2 1 16 GLU QB 0.000 . 2.910 2.708 2.160 2.931 0.021 2 0 "[ . 1]" 1
317 1 12 LEU HB3 1 16 GLU QB 0.000 . 2.930 2.019 1.839 2.198 . 0 0 "[ . 1]" 1
318 1 12 LEU QD 1 13 THR H 0.000 . 4.470 3.442 3.352 3.562 . 0 0 "[ . 1]" 1
319 1 12 LEU QD 1 16 GLU QB 0.000 . 4.030 2.189 1.827 3.063 . 0 0 "[ . 1]" 1
320 1 12 LEU QD 1 17 MET HA 0.000 . 4.680 4.315 3.952 4.672 . 0 0 "[ . 1]" 1
321 1 13 THR H 1 16 GLU QB 0.000 . 3.090 2.271 2.142 2.462 . 0 0 "[ . 1]" 1
322 1 13 THR MG 1 16 GLU QB 0.000 . 6.290 4.484 4.111 4.908 . 0 0 "[ . 1]" 1
323 1 14 ASP H 1 14 ASP QB 0.000 . 3.000 2.194 2.068 2.722 . 0 0 "[ . 1]" 1
324 1 14 ASP HA 1 14 ASP QB 0.000 . 2.640 2.453 2.180 2.539 . 0 0 "[ . 1]" 1
325 1 14 ASP QB 1 15 ALA H 0.000 . 3.580 2.992 2.867 3.498 . 0 0 "[ . 1]" 1
326 1 14 ASP QB 1 17 MET QB 0.000 . 5.150 4.630 4.183 4.960 . 0 0 "[ . 1]" 1
327 1 15 ALA MB 1 16 GLU QG 0.000 . 5.300 3.501 3.420 3.616 . 0 0 "[ . 1]" 1
328 1 16 GLU H 1 16 GLU QB 0.000 . 2.870 2.176 2.173 2.178 . 0 0 "[ . 1]" 1
329 1 16 GLU H 1 16 GLU QG 0.000 . 2.800 2.813 2.810 2.817 0.017 7 0 "[ . 1]" 1
330 1 16 GLU HA 1 16 GLU QB 0.000 . 2.440 2.474 2.470 2.478 0.038 9 0 "[ . 1]" 1
331 1 16 GLU HA 1 16 GLU QG 0.000 . 2.800 2.002 1.993 2.011 . 0 0 "[ . 1]" 1
332 1 16 GLU HA 1 19 LYS QB 0.000 . 2.830 2.356 2.294 2.392 . 0 0 "[ . 1]" 1
333 1 16 GLU HA 1 19 LYS QG 0.000 . 3.800 3.803 3.801 3.806 0.006 5 0 "[ . 1]" 1
334 1 16 GLU QB 1 17 MET H 0.000 . 3.880 2.563 2.553 2.588 . 0 0 "[ . 1]" 1
335 1 17 MET H 1 17 MET QG 0.000 . 3.440 2.703 2.447 2.882 . 0 0 "[ . 1]" 1
336 1 17 MET HA 1 17 MET QG 0.000 . 3.410 2.677 2.089 3.212 . 0 0 "[ . 1]" 1
337 1 17 MET QG 1 18 GLU H 0.000 . 4.130 2.955 1.765 4.134 0.004 5 0 "[ . 1]" 1
338 1 17 MET QG 1 20 LYS QD 0.000 . 5.580 4.699 2.976 5.486 . 0 0 "[ . 1]" 1
339 1 17 MET QG 1 21 ILE MD 0.000 . 4.840 4.301 3.127 4.844 0.004 9 0 "[ . 1]" 1
340 1 18 GLU H 1 18 GLU QG 0.000 . 3.510 2.660 2.172 3.388 . 0 0 "[ . 1]" 1
341 1 18 GLU HA 1 18 GLU QG 0.000 . 3.160 2.427 1.918 3.159 . 0 0 "[ . 1]" 1
342 1 18 GLU HA 1 21 ILE QG 0.000 . 4.790 3.873 3.520 4.067 . 0 0 "[ . 1]" 1
343 1 19 LYS H 1 19 LYS QG 0.000 . 3.630 3.533 3.528 3.535 . 0 0 "[ . 1]" 1
344 1 19 LYS HA 1 19 LYS QB 0.000 . 2.550 2.537 2.535 2.537 . 0 0 "[ . 1]" 1
345 1 19 LYS HA 1 22 ARG QG 0.000 . 4.720 3.342 2.282 4.272 . 0 0 "[ . 1]" 1
346 1 19 LYS QB 1 20 LYS H 0.000 . 4.260 2.494 2.491 2.499 . 0 0 "[ . 1]" 1
347 1 20 LYS H 1 20 LYS QG 0.000 . 3.560 2.390 1.723 3.315 . 0 0 "[ . 1]" 1
348 1 20 LYS HA 1 20 LYS QG 0.000 . 3.520 2.937 2.154 3.318 . 0 0 "[ . 1]" 1
349 1 20 LYS HA 1 23 ASP QB 0.000 . 2.860 2.765 2.611 2.857 . 0 0 "[ . 1]" 1
350 1 21 ILE H 1 21 ILE QG 0.000 . 2.670 2.542 2.313 2.679 0.009 8 0 "[ . 1]" 1
351 1 21 ILE HA 1 21 ILE QG 0.000 . 2.760 2.099 2.034 2.204 . 0 0 "[ . 1]" 1
352 1 21 ILE QG 1 21 ILE MG 0.000 . 3.310 2.501 2.394 2.560 . 0 0 "[ . 1]" 1
353 1 22 ARG H 1 22 ARG QG 0.000 . 3.230 2.559 2.353 2.835 . 0 0 "[ . 1]" 1
354 1 22 ARG HA 1 22 ARG QG 0.000 . 3.650 2.665 2.084 3.277 . 0 0 "[ . 1]" 1
355 1 23 ASP H 1 23 ASP QB 0.000 . 3.010 2.174 2.082 2.232 . 0 0 "[ . 1]" 1
356 1 23 ASP HA 1 26 ARG QG 0.000 . 4.790 3.982 3.428 4.401 . 0 0 "[ . 1]" 1
357 1 23 ASP QB 1 24 GLN H 0.000 . 3.590 2.455 2.426 2.514 . 0 0 "[ . 1]" 1
358 1 24 GLN H 1 24 GLN QG 0.000 . 3.700 3.066 2.289 3.588 . 0 0 "[ . 1]" 1
359 1 24 GLN HA 1 24 GLN QG 0.000 . 3.250 2.497 1.950 3.127 . 0 0 "[ . 1]" 1
360 1 26 ARG H 1 26 ARG QG 0.000 . 3.340 2.922 2.502 3.342 0.002 2 0 "[ . 1]" 1
361 1 26 ARG HA 1 26 ARG QG 0.000 . 3.010 2.101 1.978 2.193 . 0 0 "[ . 1]" 1
362 1 26 ARG QG 1 27 ASN H 0.000 . 4.530 4.327 4.099 4.529 . 0 0 "[ . 1]" 1
363 1 27 ASN HA 1 30 ARG QB 0.000 . 3.470 2.620 2.323 2.866 . 0 0 "[ . 1]" 1
364 1 28 THR HA 1 31 MET QG 0.000 . 5.290 3.688 1.838 4.874 . 0 0 "[ . 1]" 1
365 1 29 ARG H 1 29 ARG QG 0.000 . 3.290 2.734 2.621 2.849 . 0 0 "[ . 1]" 1
366 1 29 ARG HA 1 29 ARG QG 0.000 . 2.980 2.303 2.048 2.697 . 0 0 "[ . 1]" 1
367 1 29 ARG HA 1 32 ARG QB 0.000 . 3.700 2.293 2.015 2.881 . 0 0 "[ . 1]" 1
368 1 30 ARG H 1 30 ARG QB 0.000 . 3.090 2.109 2.059 2.131 . 0 0 "[ . 1]" 1
369 1 30 ARG H 1 30 ARG QG 0.000 . 3.500 3.011 2.883 3.201 . 0 0 "[ . 1]" 1
370 1 30 ARG QG 1 31 MET H 0.000 . 5.340 4.371 4.335 4.452 . 0 0 "[ . 1]" 1
371 1 31 MET H 1 31 MET QG 0.000 . 3.570 2.731 2.291 3.201 . 0 0 "[ . 1]" 1
372 1 31 MET HA 1 31 MET QG 0.000 . 3.360 2.572 2.050 3.296 . 0 0 "[ . 1]" 1
373 1 32 ARG H 1 32 ARG QG 0.000 . 3.190 2.932 2.717 3.163 . 0 0 "[ . 1]" 1
374 1 33 ARG H 1 33 ARG QG 0.000 . 3.530 2.277 1.801 2.614 . 0 0 "[ . 1]" 1
375 1 33 ARG QG 1 34 LEU H 0.000 . 3.730 2.443 2.121 3.736 0.006 4 0 "[ . 1]" 1
376 1 34 LEU H 1 34 LEU QD 0.000 . 4.340 3.431 2.625 4.064 . 0 0 "[ . 1]" 1
377 1 34 LEU HA 1 34 LEU QD 0.000 . 3.990 2.690 1.967 3.412 . 0 0 "[ . 1]" 1
378 1 34 LEU QD 1 35 ALA H 0.000 . 5.370 3.428 1.694 4.600 . 0 0 "[ . 1]" 1
379 1 36 ASN H 1 36 ASN QB 0.000 . 3.680 2.980 2.113 3.484 . 0 0 "[ . 1]" 1
380 1 41 TRP H 1 41 TRP QB 0.000 . 3.670 2.676 2.118 3.222 . 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 32
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 4.108
_Distance_constraint_stats_list.Viol_max 0.014
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0044
_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 14 ASP 0.023 0.005 10 0 "[ . 1]"
1 15 ALA 0.002 0.002 2 0 "[ . 1]"
1 16 GLU 0.010 0.003 10 0 "[ . 1]"
1 17 MET 0.002 0.001 2 0 "[ . 1]"
1 18 GLU 0.023 0.005 10 0 "[ . 1]"
1 19 LYS 0.026 0.007 4 0 "[ . 1]"
1 20 LYS 0.010 0.003 10 0 "[ . 1]"
1 21 ILE 0.042 0.007 4 0 "[ . 1]"
1 22 ARG 0.033 0.005 8 0 "[ . 1]"
1 23 ASP 0.098 0.012 1 0 "[ . 1]"
1 24 GLN 0.077 0.011 1 0 "[ . 1]"
1 25 ASP 0.082 0.009 1 0 "[ . 1]"
1 26 ARG 0.037 0.005 8 0 "[ . 1]"
1 27 ASN 0.096 0.012 1 0 "[ . 1]"
1 28 THR 0.085 0.011 1 0 "[ . 1]"
1 29 ARG 0.091 0.014 7 0 "[ . 1]"
1 30 ARG 0.004 0.002 9 0 "[ . 1]"
1 31 MET 0.022 0.010 7 0 "[ . 1]"
1 32 ARG 0.007 0.003 6 0 "[ . 1]"
1 33 ARG 0.049 0.014 7 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 14 ASP O 1 18 GLU H 0.000 . 2.000 2.001 1.990 2.005 0.005 10 0 "[ . 1]" 2
2 1 14 ASP O 1 18 GLU N 0.000 . 3.000 2.929 2.908 2.963 . 0 0 "[ . 1]" 2
3 1 15 ALA O 1 19 LYS H 0.000 . 2.000 1.930 1.836 2.002 0.002 2 0 "[ . 1]" 2
4 1 15 ALA O 1 19 LYS N 0.000 . 3.000 2.734 2.651 2.813 . 0 0 "[ . 1]" 2
5 1 16 GLU O 1 20 LYS H 0.000 . 2.000 1.979 1.881 2.003 0.003 10 0 "[ . 1]" 2
6 1 16 GLU O 1 20 LYS N 0.000 . 3.000 2.942 2.847 2.968 . 0 0 "[ . 1]" 2
7 1 17 MET O 1 21 ILE H 0.000 . 2.000 1.921 1.749 2.001 0.001 2 0 "[ . 1]" 2
8 1 17 MET O 1 21 ILE N 0.000 . 3.000 2.868 2.677 2.957 . 0 0 "[ . 1]" 2
9 1 18 GLU O 1 22 ARG H 0.000 . 2.000 1.909 1.827 1.982 . 0 0 "[ . 1]" 2
10 1 18 GLU O 1 22 ARG N 0.000 . 3.000 2.788 2.725 2.855 . 0 0 "[ . 1]" 2
11 1 19 LYS O 1 23 ASP H 0.000 . 2.000 2.002 1.996 2.007 0.007 4 0 "[ . 1]" 2
12 1 19 LYS O 1 23 ASP N 0.000 . 3.000 2.916 2.881 2.959 . 0 0 "[ . 1]" 2
13 1 20 LYS O 1 24 GLN H 0.000 . 2.000 1.742 1.686 1.870 . 0 0 "[ . 1]" 2
14 1 20 LYS O 1 24 GLN N 0.000 . 3.000 2.697 2.629 2.810 . 0 0 "[ . 1]" 2
15 1 21 ILE O 1 25 ASP H 0.000 . 2.000 2.004 2.002 2.007 0.007 4 0 "[ . 1]" 2
16 1 21 ILE O 1 25 ASP N 0.000 . 3.000 2.751 2.737 2.773 . 0 0 "[ . 1]" 2
17 1 22 ARG O 1 26 ARG H 0.000 . 2.000 2.003 2.002 2.005 0.005 8 0 "[ . 1]" 2
18 1 22 ARG O 1 26 ARG N 0.000 . 3.000 2.897 2.885 2.931 . 0 0 "[ . 1]" 2
19 1 23 ASP O 1 27 ASN H 0.000 . 2.000 2.007 2.006 2.012 0.012 1 0 "[ . 1]" 2
20 1 23 ASP O 1 27 ASN N 0.000 . 3.000 2.927 2.920 2.938 . 0 0 "[ . 1]" 2
21 1 24 GLN O 1 28 THR H 0.000 . 2.000 2.008 2.004 2.011 0.011 1 0 "[ . 1]" 2
22 1 24 GLN O 1 28 THR N 0.000 . 3.000 2.934 2.929 2.940 . 0 0 "[ . 1]" 2
23 1 25 ASP O 1 29 ARG H 0.000 . 2.000 2.004 2.000 2.009 0.009 1 0 "[ . 1]" 2
24 1 25 ASP O 1 29 ARG N 0.000 . 3.000 2.901 2.885 2.917 . 0 0 "[ . 1]" 2
25 1 26 ARG O 1 30 ARG H 0.000 . 2.000 1.998 1.993 2.002 0.002 9 0 "[ . 1]" 2
26 1 26 ARG O 1 30 ARG N 0.000 . 3.000 2.849 2.716 2.911 . 0 0 "[ . 1]" 2
27 1 27 ASN O 1 31 MET H 0.000 . 2.000 1.995 1.953 2.010 0.010 7 0 "[ . 1]" 2
28 1 27 ASN O 1 31 MET N 0.000 . 3.000 2.918 2.866 2.940 . 0 0 "[ . 1]" 2
29 1 28 THR O 1 32 ARG H 0.000 . 2.000 1.899 1.724 2.003 0.003 6 0 "[ . 1]" 2
30 1 28 THR O 1 32 ARG N 0.000 . 3.000 2.622 2.460 2.802 . 0 0 "[ . 1]" 2
31 1 29 ARG O 1 33 ARG H 0.000 . 2.000 1.995 1.949 2.014 0.014 7 0 "[ . 1]" 2
32 1 29 ARG O 1 33 ARG N 0.000 . 3.000 2.927 2.858 2.962 . 0 0 "[ . 1]" 2
stop_
save_
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