NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484615 |
2jn0   |
15079 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jn0
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 468
_Distance_constraint_stats_list.Viol_count 634
_Distance_constraint_stats_list.Viol_total 648.825
_Distance_constraint_stats_list.Viol_max 0.397
_Distance_constraint_stats_list.Viol_rms 0.0171
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0512
_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 6 VAL 1.124 0.110 4 0 "[ . 1 . 2]"
1 7 MET 0.706 0.068 18 0 "[ . 1 . 2]"
1 8 ALA 0.163 0.059 3 0 "[ . 1 . 2]"
1 9 THR 2.340 0.192 20 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASP 0.309 0.189 19 0 "[ . 1 . 2]"
1 12 GLY 0.048 0.036 13 0 "[ . 1 . 2]"
1 13 ARG 1.549 0.241 20 0 "[ . 1 . 2]"
1 14 MET 0.934 0.241 20 0 "[ . 1 . 2]"
1 15 ILE 1.262 0.131 16 0 "[ . 1 . 2]"
1 16 LEU 0.643 0.124 4 0 "[ . 1 . 2]"
1 17 THR 4.401 0.179 20 0 "[ . 1 . 2]"
1 18 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 1.375 0.179 20 0 "[ . 1 . 2]"
1 21 PRO 1.111 0.091 6 0 "[ . 1 . 2]"
1 22 GLU 1.385 0.131 4 0 "[ . 1 . 2]"
1 23 ILE 2.345 0.174 18 0 "[ . 1 . 2]"
1 24 ASP 0.321 0.214 19 0 "[ . 1 . 2]"
1 25 ASP 0.898 0.086 8 0 "[ . 1 . 2]"
1 26 ASP 1.509 0.397 19 0 "[ . 1 . 2]"
1 27 THR 3.024 0.397 19 0 "[ . 1 . 2]"
1 28 GLY 0.668 0.100 19 0 "[ . 1 . 2]"
1 29 LEU 3.207 0.178 18 0 "[ . 1 . 2]"
1 30 VAL 2.174 0.177 15 0 "[ . 1 . 2]"
1 31 SER 1.347 0.131 4 0 "[ . 1 . 2]"
1 32 TYR 3.866 0.180 3 0 "[ . 1 . 2]"
1 33 HIS 1.228 0.126 19 0 "[ . 1 . 2]"
1 34 ASP 0.420 0.113 20 0 "[ . 1 . 2]"
1 35 GLN 0.505 0.066 19 0 "[ . 1 . 2]"
1 36 GLN 1.014 0.088 15 0 "[ . 1 . 2]"
1 37 GLY 0.221 0.063 15 0 "[ . 1 . 2]"
1 38 ASN 1.441 0.118 16 0 "[ . 1 . 2]"
1 39 ALA 0.222 0.113 20 0 "[ . 1 . 2]"
1 40 MET 4.040 0.180 3 0 "[ . 1 . 2]"
1 41 GLN 1.001 0.116 18 0 "[ . 1 . 2]"
1 42 ILE 7.817 0.177 15 0 "[ . 1 . 2]"
1 43 ASN 3.026 0.170 14 0 "[ . 1 . 2]"
1 44 ARG 0.858 0.174 18 0 "[ . 1 . 2]"
1 45 ASP 0.006 0.006 3 0 "[ . 1 . 2]"
1 46 ASP 0.235 0.074 20 0 "[ . 1 . 2]"
1 47 VAL 4.021 0.164 19 0 "[ . 1 . 2]"
1 48 SER 1.551 0.125 5 0 "[ . 1 . 2]"
1 49 GLN 0.046 0.016 13 0 "[ . 1 . 2]"
1 50 ILE 0.524 0.068 18 0 "[ . 1 . 2]"
1 51 ILE 0.000 0.000 . 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 6 VAL H 1 7 MET H 4.000 . 5.000 4.153 3.499 4.579 . 0 0 "[ . 1 . 2]" 1
2 1 6 VAL HA 1 7 MET H 4.000 . 5.000 2.236 2.121 2.617 . 0 0 "[ . 1 . 2]" 1
3 1 6 VAL HB 1 7 MET H 4.000 . 5.000 3.884 2.184 4.383 . 0 0 "[ . 1 . 2]" 1
4 1 6 VAL HB 1 16 LEU QD 4.000 . 5.000 3.512 2.461 4.667 . 0 0 "[ . 1 . 2]" 1
5 1 6 VAL QG 1 7 MET H 4.000 . 5.000 2.626 1.876 3.735 . 0 0 "[ . 1 . 2]" 1
6 1 6 VAL QG 1 8 ALA MB 4.000 . 5.000 3.552 2.970 4.268 . 0 0 "[ . 1 . 2]" 1
7 1 6 VAL QG 1 14 MET QG 4.000 . 5.000 3.034 1.895 4.110 . 0 0 "[ . 1 . 2]" 1
8 1 6 VAL QG 1 15 ILE H 4.000 . 5.000 3.711 2.924 4.684 . 0 0 "[ . 1 . 2]" 1
9 1 6 VAL QG 1 15 ILE HA 4.000 . 5.000 4.573 3.902 5.105 0.105 1 0 "[ . 1 . 2]" 1
10 1 6 VAL QG 1 50 ILE HA 4.000 . 5.000 4.409 3.513 5.068 0.068 9 0 "[ . 1 . 2]" 1
11 1 7 MET H 1 15 ILE H 3.000 . 3.500 3.365 3.049 3.533 0.033 7 0 "[ . 1 . 2]" 1
12 1 7 MET H 1 17 THR MG 4.000 . 5.000 3.253 2.939 3.702 . 0 0 "[ . 1 . 2]" 1
13 1 7 MET HA 1 8 ALA H 3.000 . 3.500 2.144 2.108 2.196 . 0 0 "[ . 1 . 2]" 1
14 1 7 MET HA 1 50 ILE HA 4.000 . 5.000 2.918 2.348 3.528 . 0 0 "[ . 1 . 2]" 1
15 1 7 MET HA 1 50 ILE MG 4.000 . 5.000 3.509 1.996 4.713 . 0 0 "[ . 1 . 2]" 1
16 1 7 MET HA 1 50 ILE MD 4.000 . 5.000 3.805 1.959 5.068 0.068 18 0 "[ . 1 . 2]" 1
17 1 7 MET QB 1 15 ILE HB 4.000 . 5.000 2.505 1.759 2.985 0.041 10 0 "[ . 1 . 2]" 1
18 1 7 MET QB 1 15 ILE MG 4.000 . 5.000 3.501 2.960 3.799 . 0 0 "[ . 1 . 2]" 1
19 1 7 MET QB 1 50 ILE HA 4.000 . 5.000 4.504 3.680 5.058 0.058 18 0 "[ . 1 . 2]" 1
20 1 7 MET QB 1 50 ILE MG 4.000 . 5.000 3.894 2.674 5.040 0.040 2 0 "[ . 1 . 2]" 1
21 1 7 MET QG 1 8 ALA H 4.000 . 5.000 3.186 2.703 3.473 . 0 0 "[ . 1 . 2]" 1
22 1 7 MET QG 1 15 ILE HB 4.000 . 5.000 4.037 3.406 4.725 . 0 0 "[ . 1 . 2]" 1
23 1 7 MET QG 1 15 ILE MG 4.000 . 5.000 4.853 4.258 5.050 0.050 12 0 "[ . 1 . 2]" 1
24 1 7 MET HG2 1 17 THR MG 4.000 . 5.000 4.478 4.202 4.898 . 0 0 "[ . 1 . 2]" 1
25 1 7 MET HG3 1 17 THR MG 4.000 . 5.000 4.283 3.081 5.025 0.025 13 0 "[ . 1 . 2]" 1
26 1 7 MET QG 1 50 ILE MG 4.000 . 5.000 3.664 1.940 4.570 . 0 0 "[ . 1 . 2]" 1
27 1 7 MET QG 1 50 ILE MD 4.000 . 5.000 2.769 1.784 4.218 0.016 1 0 "[ . 1 . 2]" 1
28 1 7 MET ME 1 15 ILE HB 4.000 . 5.000 2.573 2.119 3.893 . 0 0 "[ . 1 . 2]" 1
29 1 7 MET ME 1 15 ILE MG 4.000 . 5.000 2.885 2.240 3.621 . 0 0 "[ . 1 . 2]" 1
30 1 7 MET ME 1 15 ILE MD 4.000 . 5.000 2.161 1.775 3.730 0.025 1 0 "[ . 1 . 2]" 1
31 1 7 MET ME 1 32 TYR HB2 4.000 . 5.000 3.598 2.681 4.786 . 0 0 "[ . 1 . 2]" 1
32 1 7 MET ME 1 32 TYR HB3 4.000 . 5.000 3.207 1.945 4.277 . 0 0 "[ . 1 . 2]" 1
33 1 7 MET ME 1 32 TYR QD 4.000 . 5.000 3.147 2.628 4.184 . 0 0 "[ . 1 . 2]" 1
34 1 7 MET ME 1 32 TYR QE 4.000 . 5.000 3.679 3.044 5.019 0.019 10 0 "[ . 1 . 2]" 1
35 1 7 MET ME 1 42 ILE MG 4.000 . 5.000 2.841 2.411 4.098 . 0 0 "[ . 1 . 2]" 1
36 1 7 MET ME 1 42 ILE MD 4.000 . 5.000 2.633 2.075 4.809 . 0 0 "[ . 1 . 2]" 1
37 1 7 MET ME 1 47 VAL QG 4.000 . 5.000 3.404 2.326 4.088 . 0 0 "[ . 1 . 2]" 1
38 1 8 ALA H 1 49 GLN H 3.500 . 4.000 3.675 3.275 4.016 0.016 13 0 "[ . 1 . 2]" 1
39 1 8 ALA H 1 50 ILE HA 4.000 . 5.000 3.294 2.701 3.953 . 0 0 "[ . 1 . 2]" 1
40 1 8 ALA HA 1 9 THR H 4.000 . 5.000 2.165 2.131 2.247 . 0 0 "[ . 1 . 2]" 1
41 1 8 ALA HA 1 9 THR MG 4.000 . 5.000 3.804 3.638 5.017 0.017 12 0 "[ . 1 . 2]" 1
42 1 8 ALA HA 1 14 MET HA 4.000 . 5.000 2.468 2.089 2.887 . 0 0 "[ . 1 . 2]" 1
43 1 8 ALA HA 1 14 MET ME 4.000 . 5.000 4.234 2.961 5.040 0.040 8 0 "[ . 1 . 2]" 1
44 1 8 ALA HA 1 15 ILE H 4.000 . 5.000 3.248 2.689 3.821 . 0 0 "[ . 1 . 2]" 1
45 1 8 ALA MB 1 14 MET HA 4.000 . 5.000 3.456 2.701 4.162 . 0 0 "[ . 1 . 2]" 1
46 1 8 ALA MB 1 48 SER QB 4.000 . 5.000 3.425 2.779 4.159 . 0 0 "[ . 1 . 2]" 1
47 1 8 ALA MB 1 49 GLN H 4.000 . 5.000 2.839 2.283 3.266 . 0 0 "[ . 1 . 2]" 1
48 1 8 ALA MB 1 50 ILE HA 4.000 . 5.000 4.407 3.783 5.059 0.059 3 0 "[ . 1 . 2]" 1
49 1 9 THR H 1 13 ARG H 4.000 . 5.000 3.642 2.686 4.531 . 0 0 "[ . 1 . 2]" 1
50 1 9 THR H 1 14 MET HA 4.000 . 5.000 3.709 3.130 4.237 . 0 0 "[ . 1 . 2]" 1
51 1 9 THR HA 1 10 LYS H 3.000 . 3.500 2.471 2.311 2.582 . 0 0 "[ . 1 . 2]" 1
52 1 9 THR HA 1 47 VAL HA 3.000 . 3.500 2.685 2.009 3.204 . 0 0 "[ . 1 . 2]" 1
53 1 9 THR HA 1 47 VAL MG1 4.000 . 5.000 4.399 3.511 5.111 0.111 10 0 "[ . 1 . 2]" 1
54 1 9 THR HA 1 47 VAL MG2 4.000 . 5.000 4.482 3.474 5.070 0.070 7 0 "[ . 1 . 2]" 1
55 1 9 THR HA 1 48 SER H 4.000 . 5.000 2.328 1.837 2.850 . 0 0 "[ . 1 . 2]" 1
56 1 9 THR HA 1 48 SER QB 4.000 . 5.000 2.818 2.395 3.082 . 0 0 "[ . 1 . 2]" 1
57 1 9 THR HB 1 10 LYS H 3.000 . 3.500 2.159 1.860 3.176 . 0 0 "[ . 1 . 2]" 1
58 1 9 THR HB 1 12 GLY H 4.000 . 5.000 4.170 3.246 5.036 0.036 13 0 "[ . 1 . 2]" 1
59 1 9 THR HB 1 13 ARG HG2 4.000 . 5.000 4.171 2.032 5.192 0.192 20 0 "[ . 1 . 2]" 1
60 1 9 THR HB 1 13 ARG HG3 4.000 . 5.000 4.440 3.130 5.040 0.040 2 0 "[ . 1 . 2]" 1
61 1 9 THR HB 1 42 ILE MD 4.000 . 5.000 4.088 3.338 4.988 . 0 0 "[ . 1 . 2]" 1
62 1 9 THR HB 1 47 VAL HA 4.000 . 5.000 3.918 3.093 4.761 . 0 0 "[ . 1 . 2]" 1
63 1 9 THR HB 1 48 SER HB2 4.000 . 5.000 4.895 4.397 5.057 0.057 12 0 "[ . 1 . 2]" 1
64 1 9 THR HB 1 48 SER HB3 4.000 . 5.000 5.059 4.953 5.125 0.125 5 0 "[ . 1 . 2]" 1
65 1 9 THR MG 1 13 ARG H 4.000 . 5.000 4.716 3.792 5.055 0.055 13 0 "[ . 1 . 2]" 1
66 1 9 THR MG 1 15 ILE H 4.000 . 5.000 4.034 3.247 5.042 0.042 12 0 "[ . 1 . 2]" 1
67 1 9 THR MG 1 15 ILE QG 4.000 . 5.000 3.048 2.132 3.936 . 0 0 "[ . 1 . 2]" 1
68 1 9 THR MG 1 15 ILE MD 4.000 . 5.000 2.399 2.092 3.147 . 0 0 "[ . 1 . 2]" 1
69 1 9 THR MG 1 42 ILE MD 4.000 . 5.000 2.485 1.941 4.070 . 0 0 "[ . 1 . 2]" 1
70 1 9 THR MG 1 46 ASP QB 4.000 . 5.000 3.575 2.642 3.992 . 0 0 "[ . 1 . 2]" 1
71 1 9 THR MG 1 47 VAL HA 4.000 . 5.000 2.627 1.784 3.516 0.016 20 0 "[ . 1 . 2]" 1
72 1 9 THR MG 1 47 VAL MG1 4.000 . 5.000 3.883 2.300 4.869 . 0 0 "[ . 1 . 2]" 1
73 1 9 THR MG 1 47 VAL MG2 4.000 . 5.000 3.699 2.955 4.936 . 0 0 "[ . 1 . 2]" 1
74 1 11 ASP H 1 12 GLY H 3.000 . 3.500 2.618 2.267 3.033 . 0 0 "[ . 1 . 2]" 1
75 1 11 ASP H 1 48 SER QB 4.000 . 5.000 4.704 4.416 5.014 0.014 13 0 "[ . 1 . 2]" 1
76 1 11 ASP HA 1 12 GLY H 4.000 . 5.000 3.395 2.965 3.535 . 0 0 "[ . 1 . 2]" 1
77 1 11 ASP QB 1 13 ARG H 4.000 . 5.000 2.946 2.214 5.004 0.004 12 0 "[ . 1 . 2]" 1
78 1 11 ASP QB 1 13 ARG HG2 4.000 . 5.000 2.512 1.762 4.500 0.038 8 0 "[ . 1 . 2]" 1
79 1 11 ASP QB 1 13 ARG HG3 4.000 . 5.000 3.819 2.537 5.189 0.189 19 0 "[ . 1 . 2]" 1
80 1 11 ASP QB 1 13 ARG HD2 4.000 . 5.000 3.566 1.758 4.867 0.042 13 0 "[ . 1 . 2]" 1
81 1 11 ASP QB 1 13 ARG HD3 4.000 . 5.000 3.608 2.540 4.969 . 0 0 "[ . 1 . 2]" 1
82 1 12 GLY H 1 13 ARG H 2.500 . 2.900 2.363 2.132 2.912 0.012 12 0 "[ . 1 . 2]" 1
83 1 12 GLY HA2 1 13 ARG H 4.000 . 5.000 3.180 2.490 3.497 . 0 0 "[ . 1 . 2]" 1
84 1 12 GLY HA3 1 13 ARG H 4.000 . 5.000 3.282 2.996 3.561 . 0 0 "[ . 1 . 2]" 1
85 1 13 ARG H 1 14 MET H 4.000 . 5.000 4.498 4.181 4.611 . 0 0 "[ . 1 . 2]" 1
86 1 13 ARG HA 1 14 MET H 2.500 . 2.900 2.176 2.067 2.249 . 0 0 "[ . 1 . 2]" 1
87 1 13 ARG HB2 1 14 MET H 4.000 . 5.000 3.078 2.741 3.824 . 0 0 "[ . 1 . 2]" 1
88 1 13 ARG HB3 1 14 MET H 4.000 . 5.000 3.991 3.252 4.157 . 0 0 "[ . 1 . 2]" 1
89 1 13 ARG QB 1 15 ILE QG 4.000 . 5.000 3.528 2.616 4.673 . 0 0 "[ . 1 . 2]" 1
90 1 13 ARG QB 1 15 ILE MD 4.000 . 5.000 4.259 3.067 4.906 . 0 0 "[ . 1 . 2]" 1
91 1 13 ARG HG2 1 14 MET H 4.000 . 5.000 4.925 4.341 5.174 0.174 9 0 "[ . 1 . 2]" 1
92 1 13 ARG HG3 1 14 MET H 4.000 . 5.000 4.374 4.028 5.241 0.241 20 0 "[ . 1 . 2]" 1
93 1 13 ARG QG 1 15 ILE QG 4.000 . 5.000 2.782 2.063 4.499 . 0 0 "[ . 1 . 2]" 1
94 1 13 ARG QD 1 15 ILE QG 4.000 . 5.000 3.572 2.473 4.507 . 0 0 "[ . 1 . 2]" 1
95 1 13 ARG HD2 1 15 ILE MD 4.000 . 5.000 3.869 2.525 5.028 0.028 3 0 "[ . 1 . 2]" 1
96 1 13 ARG HD3 1 15 ILE MD 4.000 . 5.000 3.851 2.522 5.073 0.073 20 0 "[ . 1 . 2]" 1
97 1 14 MET HA 1 15 ILE H 3.000 . 3.500 2.159 2.113 2.226 . 0 0 "[ . 1 . 2]" 1
98 1 14 MET QB 1 15 ILE H 4.000 . 5.000 3.625 3.314 3.968 . 0 0 "[ . 1 . 2]" 1
99 1 14 MET QB 1 16 LEU QD 4.000 . 5.000 3.517 2.921 5.011 0.011 3 0 "[ . 1 . 2]" 1
100 1 14 MET QG 1 16 LEU QD 4.000 . 5.000 4.277 2.735 5.124 0.124 4 0 "[ . 1 . 2]" 1
101 1 15 ILE H 1 16 LEU H 4.000 . 5.000 4.433 4.336 4.523 . 0 0 "[ . 1 . 2]" 1
102 1 15 ILE HA 1 16 LEU H 2.500 . 2.900 2.147 2.113 2.179 . 0 0 "[ . 1 . 2]" 1
103 1 15 ILE HA 1 16 LEU QB 4.000 . 5.000 4.318 3.993 4.428 . 0 0 "[ . 1 . 2]" 1
104 1 15 ILE HB 1 17 THR MG 4.000 . 5.000 2.970 2.425 3.809 . 0 0 "[ . 1 . 2]" 1
105 1 15 ILE QG 1 16 LEU H 4.000 . 5.000 4.185 3.973 4.688 . 0 0 "[ . 1 . 2]" 1
106 1 15 ILE MG 1 16 LEU H 4.000 . 5.000 2.762 2.494 3.068 . 0 0 "[ . 1 . 2]" 1
107 1 15 ILE MG 1 16 LEU QD 4.000 . 5.000 3.927 3.629 4.674 . 0 0 "[ . 1 . 2]" 1
108 1 15 ILE MG 1 17 THR HB 4.000 . 5.000 4.689 4.326 5.083 0.083 20 0 "[ . 1 . 2]" 1
109 1 15 ILE MG 1 17 THR MG 4.000 . 5.000 2.169 1.894 2.481 . 0 0 "[ . 1 . 2]" 1
110 1 15 ILE MG 1 32 TYR QD 4.000 . 5.000 3.205 2.169 3.841 . 0 0 "[ . 1 . 2]" 1
111 1 15 ILE MG 1 32 TYR QE 4.000 . 5.000 2.436 1.761 2.959 0.039 19 0 "[ . 1 . 2]" 1
112 1 15 ILE MG 1 40 MET ME 4.000 . 5.000 4.332 3.560 5.131 0.131 16 0 "[ . 1 . 2]" 1
113 1 15 ILE MD 1 32 TYR QE 4.000 . 5.000 3.383 2.430 3.922 . 0 0 "[ . 1 . 2]" 1
114 1 16 LEU HA 1 17 THR HA 4.000 . 5.000 4.412 4.357 4.562 . 0 0 "[ . 1 . 2]" 1
115 1 16 LEU QB 1 35 GLN HG2 4.000 . 5.000 2.896 1.968 4.295 . 0 0 "[ . 1 . 2]" 1
116 1 16 LEU QB 1 35 GLN HG3 4.000 . 5.000 3.424 2.145 4.625 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU QB 1 35 GLN HE21 4.000 . 5.000 3.214 1.809 4.949 . 0 0 "[ . 1 . 2]" 1
118 1 16 LEU QB 1 35 GLN HE22 4.000 . 5.000 3.596 2.709 4.636 . 0 0 "[ . 1 . 2]" 1
119 1 16 LEU QD 1 35 GLN QB 4.000 . 5.000 4.189 1.788 5.033 0.033 2 0 "[ . 1 . 2]" 1
120 1 16 LEU MD1 1 35 GLN QG 4.000 . 5.000 4.385 2.679 5.065 0.065 9 0 "[ . 1 . 2]" 1
121 1 16 LEU MD2 1 35 GLN QG 4.000 . 5.000 4.425 3.542 5.066 0.066 19 0 "[ . 1 . 2]" 1
122 1 16 LEU QD 1 35 GLN HE21 4.000 . 5.000 3.972 2.546 5.026 0.026 4 0 "[ . 1 . 2]" 1
123 1 16 LEU QD 1 35 GLN HE22 4.000 . 5.000 3.770 2.573 5.013 0.013 17 0 "[ . 1 . 2]" 1
124 1 17 THR HA 1 18 ASP H 3.000 . 3.500 2.282 2.160 2.498 . 0 0 "[ . 1 . 2]" 1
125 1 17 THR HA 1 32 TYR QB 4.000 . 5.000 4.708 4.051 5.082 0.082 19 0 "[ . 1 . 2]" 1
126 1 17 THR HA 1 32 TYR QD 4.000 . 5.000 3.692 3.116 4.429 . 0 0 "[ . 1 . 2]" 1
127 1 17 THR HA 1 34 ASP HA 4.000 . 5.000 3.180 2.153 4.306 . 0 0 "[ . 1 . 2]" 1
128 1 17 THR HB 1 18 ASP H 4.000 . 5.000 2.931 2.304 4.223 . 0 0 "[ . 1 . 2]" 1
129 1 17 THR HB 1 20 LYS H 4.000 . 5.000 4.834 3.216 5.179 0.179 20 0 "[ . 1 . 2]" 1
130 1 17 THR HB 1 32 TYR QB 4.000 . 5.000 3.548 2.709 3.932 . 0 0 "[ . 1 . 2]" 1
131 1 17 THR HB 1 32 TYR QD 4.000 . 5.000 3.814 2.852 4.887 . 0 0 "[ . 1 . 2]" 1
132 1 17 THR HB 1 33 HIS H 4.000 . 5.000 3.628 2.931 4.388 . 0 0 "[ . 1 . 2]" 1
133 1 17 THR MG 1 32 TYR HB2 4.000 . 5.000 2.482 1.891 2.929 . 0 0 "[ . 1 . 2]" 1
134 1 17 THR MG 1 32 TYR HB3 4.000 . 5.000 3.569 3.061 3.871 . 0 0 "[ . 1 . 2]" 1
135 1 17 THR MG 1 32 TYR QD 4.000 . 5.000 1.901 1.755 2.394 0.045 3 0 "[ . 1 . 2]" 1
136 1 17 THR MG 1 33 HIS H 4.000 . 5.000 3.441 2.206 4.206 . 0 0 "[ . 1 . 2]" 1
137 1 17 THR MG 1 42 ILE MG 4.000 . 5.000 5.069 4.824 5.173 0.173 10 0 "[ . 1 . 2]" 1
138 1 21 PRO HA 1 22 GLU H 2.500 . 2.900 2.202 2.107 2.334 . 0 0 "[ . 1 . 2]" 1
139 1 21 PRO HA 1 30 VAL MG1 4.000 . 5.000 3.299 2.495 4.497 . 0 0 "[ . 1 . 2]" 1
140 1 21 PRO HA 1 32 TYR HA 4.000 . 5.000 2.580 2.234 3.060 . 0 0 "[ . 1 . 2]" 1
141 1 21 PRO HA 1 32 TYR HB2 4.000 . 5.000 3.886 3.036 4.556 . 0 0 "[ . 1 . 2]" 1
142 1 21 PRO HA 1 32 TYR HB3 4.000 . 5.000 3.506 2.653 4.516 . 0 0 "[ . 1 . 2]" 1
143 1 21 PRO HB3 1 22 GLU H 4.000 . 5.000 4.047 3.453 4.455 . 0 0 "[ . 1 . 2]" 1
144 1 21 PRO HB2 1 30 VAL QG 4.000 . 5.000 2.241 1.905 2.944 . 0 0 "[ . 1 . 2]" 1
145 1 21 PRO HB3 1 30 VAL QG 4.000 . 5.000 2.676 1.774 3.490 0.026 4 0 "[ . 1 . 2]" 1
146 1 21 PRO QB 1 32 TYR QB 4.000 . 5.000 2.961 2.338 3.404 . 0 0 "[ . 1 . 2]" 1
147 1 21 PRO QG 1 30 VAL MG1 4.000 . 5.000 3.434 2.956 3.823 . 0 0 "[ . 1 . 2]" 1
148 1 21 PRO QG 1 30 VAL MG2 4.000 . 5.000 4.969 4.597 5.091 0.091 6 0 "[ . 1 . 2]" 1
149 1 21 PRO QG 1 32 TYR QB 4.000 . 5.000 4.254 2.261 5.040 0.040 3 0 "[ . 1 . 2]" 1
150 1 21 PRO QG 1 50 ILE MG 4.000 . 5.000 3.381 1.801 4.679 . 0 0 "[ . 1 . 2]" 1
151 1 21 PRO QG 1 50 ILE MD 4.000 . 5.000 2.590 1.791 3.737 0.009 20 0 "[ . 1 . 2]" 1
152 1 21 PRO QD 1 32 TYR QB 4.000 . 5.000 4.813 2.509 5.068 0.068 2 0 "[ . 1 . 2]" 1
153 1 22 GLU H 1 30 VAL HA 4.000 . 5.000 4.767 4.200 5.036 0.036 9 0 "[ . 1 . 2]" 1
154 1 22 GLU H 1 30 VAL QG 4.000 . 5.000 3.483 2.636 3.863 . 0 0 "[ . 1 . 2]" 1
155 1 22 GLU H 1 31 SER HB2 4.000 . 5.000 3.358 2.809 4.806 . 0 0 "[ . 1 . 2]" 1
156 1 22 GLU H 1 31 SER HB3 4.000 . 5.000 4.461 3.261 5.074 0.074 20 0 "[ . 1 . 2]" 1
157 1 22 GLU H 1 32 TYR HA 4.000 . 5.000 3.383 2.946 3.740 . 0 0 "[ . 1 . 2]" 1
158 1 22 GLU HA 1 23 ILE H 3.000 . 3.500 2.166 2.123 2.234 . 0 0 "[ . 1 . 2]" 1
159 1 22 GLU HA 1 23 ILE HG12 4.000 . 5.000 5.041 4.974 5.092 0.092 20 0 "[ . 1 . 2]" 1
160 1 22 GLU HA 1 23 ILE HG13 4.000 . 5.000 3.882 3.743 4.403 . 0 0 "[ . 1 . 2]" 1
161 1 22 GLU QB 1 23 ILE H 4.000 . 5.000 3.765 3.424 3.986 . 0 0 "[ . 1 . 2]" 1
162 1 22 GLU HB2 1 31 SER H 4.000 . 5.000 4.139 2.860 5.013 0.013 8 0 "[ . 1 . 2]" 1
163 1 22 GLU HB3 1 31 SER H 4.000 . 5.000 3.720 2.814 4.725 . 0 0 "[ . 1 . 2]" 1
164 1 22 GLU HB2 1 31 SER HB2 4.000 . 5.000 2.890 1.742 4.874 0.058 11 0 "[ . 1 . 2]" 1
165 1 22 GLU HB2 1 31 SER HB3 4.000 . 5.000 4.147 3.161 5.131 0.131 4 0 "[ . 1 . 2]" 1
166 1 22 GLU HB3 1 31 SER HB2 4.000 . 5.000 2.786 1.795 4.250 0.005 17 0 "[ . 1 . 2]" 1
167 1 22 GLU HB3 1 31 SER HB3 4.000 . 5.000 4.130 1.784 5.046 0.046 20 0 "[ . 1 . 2]" 1
168 1 23 ILE H 1 24 ASP H 4.000 . 5.000 4.326 4.155 4.471 . 0 0 "[ . 1 . 2]" 1
169 1 23 ILE HA 1 24 ASP H 2.500 . 2.900 2.137 2.095 2.212 . 0 0 "[ . 1 . 2]" 1
170 1 23 ILE HA 1 24 ASP QB 4.000 . 5.000 4.231 4.033 4.413 . 0 0 "[ . 1 . 2]" 1
171 1 23 ILE HA 1 30 VAL HA 4.000 . 5.000 2.142 1.943 2.371 . 0 0 "[ . 1 . 2]" 1
172 1 23 ILE HA 1 30 VAL MG1 4.000 . 5.000 3.073 2.208 3.660 . 0 0 "[ . 1 . 2]" 1
173 1 23 ILE HA 1 30 VAL MG2 4.000 . 5.000 2.766 2.064 3.330 . 0 0 "[ . 1 . 2]" 1
174 1 23 ILE HA 1 31 SER H 4.000 . 5.000 3.246 2.707 3.766 . 0 0 "[ . 1 . 2]" 1
175 1 23 ILE HB 1 24 ASP H 4.000 . 5.000 4.305 4.177 4.415 . 0 0 "[ . 1 . 2]" 1
176 1 23 ILE QG 1 30 VAL HB 4.000 . 5.000 4.329 3.977 4.788 . 0 0 "[ . 1 . 2]" 1
177 1 23 ILE HG12 1 30 VAL MG1 4.000 . 5.000 2.313 1.774 2.812 0.026 18 0 "[ . 1 . 2]" 1
178 1 23 ILE HG12 1 30 VAL MG2 4.000 . 5.000 2.032 1.759 2.591 0.041 6 0 "[ . 1 . 2]" 1
179 1 23 ILE HG13 1 30 VAL MG1 4.000 . 5.000 3.109 2.806 3.522 . 0 0 "[ . 1 . 2]" 1
180 1 23 ILE HG13 1 30 VAL MG2 4.000 . 5.000 3.580 3.325 3.983 . 0 0 "[ . 1 . 2]" 1
181 1 23 ILE HG12 1 47 VAL QG 4.000 . 5.000 3.901 3.261 4.202 . 0 0 "[ . 1 . 2]" 1
182 1 23 ILE HG13 1 47 VAL QG 4.000 . 5.000 4.906 4.316 5.141 0.141 20 0 "[ . 1 . 2]" 1
183 1 23 ILE MG 1 24 ASP H 4.000 . 5.000 3.034 2.658 3.319 . 0 0 "[ . 1 . 2]" 1
184 1 23 ILE MG 1 24 ASP HA 4.000 . 5.000 4.081 3.742 4.394 . 0 0 "[ . 1 . 2]" 1
185 1 23 ILE MG 1 25 ASP H 4.000 . 5.000 4.066 3.168 5.055 0.055 13 0 "[ . 1 . 2]" 1
186 1 23 ILE MG 1 25 ASP HA 4.000 . 5.000 3.420 2.696 4.319 . 0 0 "[ . 1 . 2]" 1
187 1 23 ILE MG 1 25 ASP QB 4.000 . 5.000 3.833 2.712 5.056 0.056 12 0 "[ . 1 . 2]" 1
188 1 23 ILE MG 1 30 VAL HB 4.000 . 5.000 4.867 4.581 5.071 0.071 17 0 "[ . 1 . 2]" 1
189 1 23 ILE MG 1 30 VAL QG 4.000 . 5.000 2.217 1.831 2.441 . 0 0 "[ . 1 . 2]" 1
190 1 23 ILE MG 1 44 ARG HA 4.000 . 5.000 4.104 3.320 4.630 . 0 0 "[ . 1 . 2]" 1
191 1 23 ILE MG 1 44 ARG QG 4.000 . 5.000 3.288 2.202 4.811 . 0 0 "[ . 1 . 2]" 1
192 1 23 ILE MG 1 44 ARG QD 4.000 . 5.000 3.254 1.883 4.594 . 0 0 "[ . 1 . 2]" 1
193 1 23 ILE MD 1 44 ARG QD 4.000 . 5.000 4.230 2.434 5.174 0.174 18 0 "[ . 1 . 2]" 1
194 1 24 ASP H 1 25 ASP H 4.000 . 5.000 4.357 4.037 4.611 . 0 0 "[ . 1 . 2]" 1
195 1 24 ASP H 1 29 LEU H 4.000 . 5.000 3.651 3.345 4.061 . 0 0 "[ . 1 . 2]" 1
196 1 24 ASP H 1 30 VAL HA 4.000 . 5.000 2.975 2.173 3.755 . 0 0 "[ . 1 . 2]" 1
197 1 24 ASP H 1 30 VAL QG 4.000 . 5.000 3.770 2.965 4.457 . 0 0 "[ . 1 . 2]" 1
198 1 24 ASP H 1 31 SER H 4.000 . 5.000 3.540 3.089 4.010 . 0 0 "[ . 1 . 2]" 1
199 1 24 ASP HA 1 25 ASP H 3.000 . 3.500 2.180 2.113 2.433 . 0 0 "[ . 1 . 2]" 1
200 1 24 ASP HA 1 25 ASP QB 4.000 . 5.000 4.182 3.945 4.522 . 0 0 "[ . 1 . 2]" 1
201 1 24 ASP HA 1 26 ASP H 4.000 . 5.000 3.623 3.296 3.960 . 0 0 "[ . 1 . 2]" 1
202 1 24 ASP QB 1 25 ASP H 4.000 . 5.000 3.592 2.467 3.962 . 0 0 "[ . 1 . 2]" 1
203 1 24 ASP QB 1 27 THR H 4.000 . 5.000 3.313 2.715 3.855 . 0 0 "[ . 1 . 2]" 1
204 1 24 ASP HB2 1 27 THR MG 4.000 . 5.000 3.501 2.314 5.214 0.214 19 0 "[ . 1 . 2]" 1
205 1 24 ASP HB3 1 27 THR MG 4.000 . 5.000 3.076 1.840 4.639 . 0 0 "[ . 1 . 2]" 1
206 1 24 ASP QB 1 28 GLY H 4.000 . 5.000 3.437 2.886 3.936 . 0 0 "[ . 1 . 2]" 1
207 1 24 ASP HB2 1 29 LEU H 4.000 . 5.000 3.494 2.258 4.808 . 0 0 "[ . 1 . 2]" 1
208 1 24 ASP HB3 1 29 LEU H 4.000 . 5.000 3.298 2.158 4.636 . 0 0 "[ . 1 . 2]" 1
209 1 24 ASP HB2 1 29 LEU QB 4.000 . 5.000 3.442 2.114 5.072 0.072 5 0 "[ . 1 . 2]" 1
210 1 24 ASP HB3 1 29 LEU QB 4.000 . 5.000 3.673 2.622 4.848 . 0 0 "[ . 1 . 2]" 1
211 1 24 ASP QB 1 29 LEU QD 4.000 . 5.000 4.014 3.411 4.818 . 0 0 "[ . 1 . 2]" 1
212 1 25 ASP H 1 26 ASP H 3.000 . 3.500 2.461 2.182 2.634 . 0 0 "[ . 1 . 2]" 1
213 1 25 ASP H 1 26 ASP HA 4.000 . 5.000 4.963 4.555 5.086 0.086 8 0 "[ . 1 . 2]" 1
214 1 25 ASP H 1 26 ASP QB 4.000 . 5.000 4.324 3.847 4.616 . 0 0 "[ . 1 . 2]" 1
215 1 25 ASP H 1 27 THR H 4.000 . 5.000 4.503 3.967 4.892 . 0 0 "[ . 1 . 2]" 1
216 1 25 ASP HA 1 26 ASP H 4.000 . 5.000 3.337 3.120 3.483 . 0 0 "[ . 1 . 2]" 1
217 1 25 ASP HA 1 27 THR H 4.000 . 5.000 4.384 3.477 5.056 0.056 13 0 "[ . 1 . 2]" 1
218 1 25 ASP HA 1 28 GLY H 4.000 . 5.000 3.496 2.633 4.157 . 0 0 "[ . 1 . 2]" 1
219 1 25 ASP HA 1 28 GLY QA 4.000 . 5.000 3.318 2.366 4.159 . 0 0 "[ . 1 . 2]" 1
220 1 25 ASP QB 1 26 ASP H 4.000 . 5.000 3.343 2.841 3.964 . 0 0 "[ . 1 . 2]" 1
221 1 26 ASP H 1 27 THR H 3.000 . 3.500 2.548 1.932 2.974 . 0 0 "[ . 1 . 2]" 1
222 1 26 ASP H 1 27 THR MG 4.000 . 5.000 4.036 3.478 5.167 0.167 4 0 "[ . 1 . 2]" 1
223 1 26 ASP H 1 28 GLY H 4.000 . 5.000 3.504 2.946 3.856 . 0 0 "[ . 1 . 2]" 1
224 1 26 ASP HA 1 27 THR H 4.000 . 5.000 3.514 3.212 3.582 . 0 0 "[ . 1 . 2]" 1
225 1 26 ASP HA 1 28 GLY H 4.000 . 5.000 4.640 4.358 5.017 0.017 1 0 "[ . 1 . 2]" 1
226 1 26 ASP HB2 1 27 THR H 4.000 . 5.000 3.316 2.006 4.226 . 0 0 "[ . 1 . 2]" 1
227 1 26 ASP HB3 1 27 THR H 4.000 . 5.000 3.052 2.175 4.169 . 0 0 "[ . 1 . 2]" 1
228 1 26 ASP HB2 1 27 THR MG 4.000 . 5.000 4.236 2.758 5.397 0.397 19 0 "[ . 1 . 2]" 1
229 1 26 ASP HB3 1 27 THR MG 4.000 . 5.000 3.887 2.954 5.047 0.047 4 0 "[ . 1 . 2]" 1
230 1 27 THR H 1 28 GLY H 3.000 . 3.500 2.110 1.751 2.399 0.049 5 0 "[ . 1 . 2]" 1
231 1 27 THR H 1 28 GLY HA2 4.000 . 5.000 4.401 3.987 4.694 . 0 0 "[ . 1 . 2]" 1
232 1 27 THR H 1 28 GLY HA3 4.000 . 5.000 4.802 4.454 5.037 0.037 8 0 "[ . 1 . 2]" 1
233 1 27 THR HA 1 28 GLY H 4.000 . 5.000 3.452 3.317 3.527 . 0 0 "[ . 1 . 2]" 1
234 1 27 THR HB 1 28 GLY H 4.000 . 5.000 4.059 2.797 4.389 . 0 0 "[ . 1 . 2]" 1
235 1 27 THR HB 1 29 LEU H 4.000 . 5.000 4.574 2.443 5.093 0.093 5 0 "[ . 1 . 2]" 1
236 1 27 THR HB 1 29 LEU HG 4.000 . 5.000 4.095 2.636 5.045 0.045 14 0 "[ . 1 . 2]" 1
237 1 27 THR HB 1 29 LEU MD1 4.000 . 5.000 3.829 1.857 4.661 . 0 0 "[ . 1 . 2]" 1
238 1 27 THR HB 1 29 LEU MD2 4.000 . 5.000 4.843 3.504 5.178 0.178 18 0 "[ . 1 . 2]" 1
239 1 27 THR MG 1 28 GLY H 4.000 . 5.000 2.823 2.220 4.293 . 0 0 "[ . 1 . 2]" 1
240 1 27 THR MG 1 29 LEU H 4.000 . 5.000 2.510 1.796 4.372 0.004 8 0 "[ . 1 . 2]" 1
241 1 27 THR MG 1 29 LEU QD 4.000 . 5.000 2.360 2.017 3.427 . 0 0 "[ . 1 . 2]" 1
242 1 28 GLY H 1 29 LEU H 3.000 . 3.500 2.293 2.116 2.488 . 0 0 "[ . 1 . 2]" 1
243 1 28 GLY H 1 29 LEU HA 4.000 . 5.000 4.970 4.798 5.100 0.100 19 0 "[ . 1 . 2]" 1
244 1 28 GLY H 1 29 LEU QB 4.000 . 5.000 4.426 4.169 4.628 . 0 0 "[ . 1 . 2]" 1
245 1 28 GLY HA2 1 29 LEU H 4.000 . 5.000 2.951 2.800 3.199 . 0 0 "[ . 1 . 2]" 1
246 1 28 GLY HA3 1 29 LEU H 4.000 . 5.000 3.479 3.315 3.531 . 0 0 "[ . 1 . 2]" 1
247 1 28 GLY QA 1 29 LEU QD 4.000 . 5.000 3.655 2.921 4.202 . 0 0 "[ . 1 . 2]" 1
248 1 28 GLY QA 1 44 ARG H 4.000 . 5.000 3.984 3.449 4.771 . 0 0 "[ . 1 . 2]" 1
249 1 28 GLY QA 1 44 ARG QB 4.000 . 5.000 3.021 2.367 3.676 . 0 0 "[ . 1 . 2]" 1
250 1 28 GLY QA 1 44 ARG QD 4.000 . 5.000 3.302 1.929 4.434 . 0 0 "[ . 1 . 2]" 1
251 1 29 LEU H 1 30 VAL H 4.000 . 5.000 4.493 4.432 4.556 . 0 0 "[ . 1 . 2]" 1
252 1 29 LEU HA 1 30 VAL H 4.000 . 5.000 2.309 2.148 2.578 . 0 0 "[ . 1 . 2]" 1
253 1 29 LEU HA 1 42 ILE H 4.000 . 5.000 4.831 4.501 5.031 0.031 10 0 "[ . 1 . 2]" 1
254 1 29 LEU HA 1 44 ARG H 3.000 . 3.500 3.028 2.106 3.526 0.026 1 0 "[ . 1 . 2]" 1
255 1 29 LEU HA 1 44 ARG QB 4.000 . 5.000 3.806 2.758 4.603 . 0 0 "[ . 1 . 2]" 1
256 1 29 LEU HB2 1 30 VAL H 4.000 . 5.000 3.773 3.268 4.136 . 0 0 "[ . 1 . 2]" 1
257 1 29 LEU HB3 1 30 VAL H 4.000 . 5.000 2.689 2.150 3.114 . 0 0 "[ . 1 . 2]" 1
258 1 29 LEU QB 1 41 GLN QG 4.000 . 5.000 3.311 1.888 3.842 . 0 0 "[ . 1 . 2]" 1
259 1 29 LEU MD1 1 30 VAL H 4.000 . 5.000 4.532 4.075 4.881 . 0 0 "[ . 1 . 2]" 1
260 1 29 LEU MD2 1 30 VAL H 4.000 . 5.000 3.657 3.357 4.405 . 0 0 "[ . 1 . 2]" 1
261 1 29 LEU MD1 1 41 GLN QB 4.000 . 5.000 2.843 2.182 4.274 . 0 0 "[ . 1 . 2]" 1
262 1 29 LEU MD2 1 41 GLN QB 4.000 . 5.000 3.360 2.091 4.411 . 0 0 "[ . 1 . 2]" 1
263 1 29 LEU QD 1 41 GLN QG 4.000 . 5.000 3.580 2.472 4.187 . 0 0 "[ . 1 . 2]" 1
264 1 29 LEU QD 1 41 GLN HE21 4.000 . 5.000 3.492 1.776 5.003 0.024 16 0 "[ . 1 . 2]" 1
265 1 29 LEU QD 1 41 GLN HE22 4.000 . 5.000 3.506 2.346 4.857 . 0 0 "[ . 1 . 2]" 1
266 1 29 LEU QD 1 43 ASN H 4.000 . 5.000 4.174 3.415 5.031 0.031 4 0 "[ . 1 . 2]" 1
267 1 29 LEU QD 1 43 ASN HA 4.000 . 5.000 2.510 1.946 3.677 . 0 0 "[ . 1 . 2]" 1
268 1 29 LEU QD 1 43 ASN QB 4.000 . 5.000 3.584 2.592 4.552 . 0 0 "[ . 1 . 2]" 1
269 1 29 LEU QD 1 43 ASN HD21 4.000 . 5.000 4.455 2.228 5.130 0.130 18 0 "[ . 1 . 2]" 1
270 1 29 LEU QD 1 43 ASN HD22 4.000 . 5.000 4.399 2.615 5.021 0.021 8 0 "[ . 1 . 2]" 1
271 1 29 LEU QD 1 44 ARG H 4.000 . 5.000 3.402 2.575 4.325 . 0 0 "[ . 1 . 2]" 1
272 1 30 VAL H 1 41 GLN QB 4.000 . 5.000 3.519 2.949 4.626 . 0 0 "[ . 1 . 2]" 1
273 1 30 VAL H 1 42 ILE H 3.000 . 3.500 2.864 2.494 3.159 . 0 0 "[ . 1 . 2]" 1
274 1 30 VAL H 1 42 ILE MG 4.000 . 5.000 4.642 3.072 5.010 0.010 18 0 "[ . 1 . 2]" 1
275 1 30 VAL H 1 42 ILE MD 4.000 . 5.000 4.594 3.949 5.177 0.177 15 0 "[ . 1 . 2]" 1
276 1 30 VAL H 1 43 ASN HA 4.000 . 5.000 3.636 3.237 4.000 . 0 0 "[ . 1 . 2]" 1
277 1 30 VAL HA 1 31 SER H 3.000 . 3.500 2.146 2.127 2.182 . 0 0 "[ . 1 . 2]" 1
278 1 30 VAL HB 1 42 ILE H 4.000 . 5.000 3.064 2.687 3.319 . 0 0 "[ . 1 . 2]" 1
279 1 30 VAL HB 1 42 ILE MG 4.000 . 5.000 3.867 1.803 4.323 . 0 0 "[ . 1 . 2]" 1
280 1 30 VAL HB 1 47 VAL QG 4.000 . 5.000 3.258 2.525 3.987 . 0 0 "[ . 1 . 2]" 1
281 1 30 VAL MG1 1 32 TYR QB 4.000 . 5.000 2.839 2.458 3.257 . 0 0 "[ . 1 . 2]" 1
282 1 30 VAL QG 1 32 TYR QD 4.000 . 5.000 3.585 3.046 4.332 . 0 0 "[ . 1 . 2]" 1
283 1 30 VAL MG1 1 42 ILE QG 4.000 . 5.000 3.252 2.710 5.062 0.062 20 0 "[ . 1 . 2]" 1
284 1 30 VAL MG2 1 42 ILE QG 4.000 . 5.000 3.061 2.550 4.764 . 0 0 "[ . 1 . 2]" 1
285 1 30 VAL MG1 1 42 ILE MG 4.000 . 5.000 4.240 2.791 4.806 . 0 0 "[ . 1 . 2]" 1
286 1 30 VAL MG2 1 42 ILE MG 4.000 . 5.000 4.787 2.875 5.120 0.120 19 0 "[ . 1 . 2]" 1
287 1 30 VAL MG2 1 44 ARG H 4.000 . 5.000 3.460 3.038 4.496 . 0 0 "[ . 1 . 2]" 1
288 1 30 VAL MG2 1 44 ARG HA 4.000 . 5.000 2.204 1.699 2.920 0.101 16 0 "[ . 1 . 2]" 1
289 1 30 VAL MG2 1 44 ARG QB 4.000 . 5.000 2.933 2.065 4.135 . 0 0 "[ . 1 . 2]" 1
290 1 30 VAL MG1 1 47 VAL QG 4.000 . 5.000 2.712 2.106 3.170 . 0 0 "[ . 1 . 2]" 1
291 1 30 VAL MG2 1 47 VAL QG 4.000 . 5.000 1.914 1.711 2.277 0.089 1 0 "[ . 1 . 2]" 1
292 1 31 SER H 1 41 GLN HA 4.000 . 5.000 4.184 3.990 4.462 . 0 0 "[ . 1 . 2]" 1
293 1 31 SER HA 1 32 TYR H 3.000 . 3.500 2.169 2.135 2.204 . 0 0 "[ . 1 . 2]" 1
294 1 31 SER HA 1 32 TYR QD 4.000 . 5.000 3.508 3.108 3.952 . 0 0 "[ . 1 . 2]" 1
295 1 31 SER HA 1 41 GLN HA 4.000 . 5.000 2.168 2.088 2.333 . 0 0 "[ . 1 . 2]" 1
296 1 31 SER HA 1 41 GLN QB 4.000 . 5.000 3.629 3.169 3.964 . 0 0 "[ . 1 . 2]" 1
297 1 31 SER HA 1 41 GLN HG2 4.000 . 5.000 2.798 2.064 4.375 . 0 0 "[ . 1 . 2]" 1
298 1 31 SER HA 1 41 GLN HG3 4.000 . 5.000 3.186 1.852 3.781 . 0 0 "[ . 1 . 2]" 1
299 1 31 SER HA 1 42 ILE H 4.000 . 5.000 3.764 3.423 3.911 . 0 0 "[ . 1 . 2]" 1
300 1 31 SER HB2 1 32 TYR H 4.000 . 5.000 4.267 3.645 4.475 . 0 0 "[ . 1 . 2]" 1
301 1 31 SER HB3 1 32 TYR H 4.000 . 5.000 3.794 3.261 4.365 . 0 0 "[ . 1 . 2]" 1
302 1 31 SER HB2 1 41 GLN HA 4.000 . 5.000 4.959 4.037 5.116 0.116 18 0 "[ . 1 . 2]" 1
303 1 31 SER HB3 1 41 GLN HA 4.000 . 5.000 4.353 3.930 5.015 0.015 10 0 "[ . 1 . 2]" 1
304 1 31 SER HB2 1 41 GLN QG 4.000 . 5.000 3.750 2.199 4.540 . 0 0 "[ . 1 . 2]" 1
305 1 31 SER HB3 1 41 GLN QG 4.000 . 5.000 3.000 2.189 3.703 . 0 0 "[ . 1 . 2]" 1
306 1 32 TYR H 1 40 MET H 4.000 . 5.000 3.252 2.960 3.593 . 0 0 "[ . 1 . 2]" 1
307 1 32 TYR H 1 40 MET HA 4.000 . 5.000 4.838 4.611 5.019 0.019 7 0 "[ . 1 . 2]" 1
308 1 32 TYR H 1 40 MET QB 4.000 . 5.000 4.307 3.646 5.060 0.060 14 0 "[ . 1 . 2]" 1
309 1 32 TYR H 1 41 GLN HA 4.000 . 5.000 3.129 2.675 3.506 . 0 0 "[ . 1 . 2]" 1
310 1 32 TYR H 1 41 GLN QG 4.000 . 5.000 4.153 3.496 4.716 . 0 0 "[ . 1 . 2]" 1
311 1 32 TYR H 1 42 ILE MG 4.000 . 5.000 4.328 3.788 5.016 0.016 11 0 "[ . 1 . 2]" 1
312 1 32 TYR HA 1 33 HIS H 3.000 . 3.500 2.433 2.187 2.601 . 0 0 "[ . 1 . 2]" 1
313 1 32 TYR HA 1 40 MET H 4.000 . 5.000 4.952 4.726 5.078 0.078 13 0 "[ . 1 . 2]" 1
314 1 32 TYR QB 1 33 HIS H 4.000 . 5.000 2.431 2.174 2.907 . 0 0 "[ . 1 . 2]" 1
315 1 32 TYR QD 1 33 HIS H 4.000 . 5.000 3.233 2.661 4.163 . 0 0 "[ . 1 . 2]" 1
316 1 32 TYR QD 1 40 MET ME 4.000 . 5.000 4.402 3.663 5.078 0.078 6 0 "[ . 1 . 2]" 1
317 1 32 TYR QD 1 42 ILE H 4.000 . 5.000 3.068 2.632 3.634 . 0 0 "[ . 1 . 2]" 1
318 1 32 TYR QD 1 42 ILE MG 4.000 . 5.000 2.600 2.151 3.132 . 0 0 "[ . 1 . 2]" 1
319 1 32 TYR QD 1 42 ILE MD 4.000 . 5.000 4.431 3.783 5.117 0.117 15 0 "[ . 1 . 2]" 1
320 1 32 TYR QE 1 40 MET HG2 4.000 . 5.000 4.700 2.975 5.180 0.180 3 0 "[ . 1 . 2]" 1
321 1 32 TYR QE 1 40 MET HG3 4.000 . 5.000 4.119 2.225 5.029 0.029 16 0 "[ . 1 . 2]" 1
322 1 32 TYR QE 1 40 MET ME 4.000 . 5.000 2.920 2.153 3.850 . 0 0 "[ . 1 . 2]" 1
323 1 32 TYR QE 1 41 GLN H 4.000 . 5.000 4.089 3.070 5.044 0.044 14 0 "[ . 1 . 2]" 1
324 1 32 TYR QE 1 42 ILE H 4.000 . 5.000 3.638 2.919 4.444 . 0 0 "[ . 1 . 2]" 1
325 1 32 TYR QE 1 42 ILE HA 4.000 . 5.000 4.347 3.582 4.862 . 0 0 "[ . 1 . 2]" 1
326 1 32 TYR QE 1 42 ILE HB 4.000 . 5.000 4.528 2.055 5.061 0.061 4 0 "[ . 1 . 2]" 1
327 1 32 TYR QE 1 42 ILE MG 4.000 . 5.000 1.981 1.693 2.798 0.107 9 0 "[ . 1 . 2]" 1
328 1 32 TYR QE 1 42 ILE MD 4.000 . 5.000 4.519 3.699 4.926 . 0 0 "[ . 1 . 2]" 1
329 1 33 HIS H 1 34 ASP H 4.000 . 5.000 4.320 4.065 4.452 . 0 0 "[ . 1 . 2]" 1
330 1 33 HIS HA 1 34 ASP H 2.500 . 2.900 2.141 2.095 2.215 . 0 0 "[ . 1 . 2]" 1
331 1 33 HIS HA 1 39 ALA H 4.000 . 5.000 4.693 4.469 4.857 . 0 0 "[ . 1 . 2]" 1
332 1 33 HIS HA 1 39 ALA HA 4.000 . 5.000 2.553 2.215 2.808 . 0 0 "[ . 1 . 2]" 1
333 1 33 HIS HA 1 39 ALA MB 4.000 . 5.000 3.804 3.260 4.193 . 0 0 "[ . 1 . 2]" 1
334 1 33 HIS HA 1 40 MET H 4.000 . 5.000 3.510 3.154 3.897 . 0 0 "[ . 1 . 2]" 1
335 1 33 HIS HA 1 40 MET QG 4.000 . 5.000 4.949 3.481 5.126 0.126 19 0 "[ . 1 . 2]" 1
336 1 33 HIS HB2 1 34 ASP H 4.000 . 5.000 4.209 4.016 4.349 . 0 0 "[ . 1 . 2]" 1
337 1 33 HIS HB3 1 34 ASP H 4.000 . 5.000 3.413 3.068 4.385 . 0 0 "[ . 1 . 2]" 1
338 1 33 HIS QB 1 37 GLY QA 4.000 . 5.000 3.687 2.522 5.062 0.062 2 0 "[ . 1 . 2]" 1
339 1 33 HIS QB 1 38 ASN H 4.000 . 5.000 4.426 3.573 5.112 0.112 2 0 "[ . 1 . 2]" 1
340 1 33 HIS HD2 1 39 ALA H 4.000 . 5.000 4.431 3.410 5.040 0.040 12 0 "[ . 1 . 2]" 1
341 1 33 HIS HD2 1 39 ALA HA 4.000 . 5.000 2.687 1.774 4.108 0.026 4 0 "[ . 1 . 2]" 1
342 1 33 HIS HD2 1 39 ALA MB 4.000 . 5.000 2.419 1.938 3.951 . 0 0 "[ . 1 . 2]" 1
343 1 34 ASP H 1 37 GLY H 4.000 . 5.000 4.014 3.523 5.036 0.036 15 0 "[ . 1 . 2]" 1
344 1 34 ASP H 1 38 ASN H 3.000 . 3.500 2.906 2.425 3.532 0.032 11 0 "[ . 1 . 2]" 1
345 1 34 ASP H 1 38 ASN HA 4.000 . 5.000 4.485 4.236 4.811 . 0 0 "[ . 1 . 2]" 1
346 1 34 ASP H 1 39 ALA H 4.000 . 5.000 4.797 4.240 5.113 0.113 20 0 "[ . 1 . 2]" 1
347 1 34 ASP H 1 40 MET ME 4.000 . 5.000 4.173 3.281 5.034 0.034 16 0 "[ . 1 . 2]" 1
348 1 34 ASP HA 1 35 GLN H 3.000 . 3.500 2.374 2.268 2.668 . 0 0 "[ . 1 . 2]" 1
349 1 34 ASP HA 1 35 GLN HA 4.000 . 5.000 4.380 4.256 4.473 . 0 0 "[ . 1 . 2]" 1
350 1 34 ASP HA 1 35 GLN QB 4.000 . 5.000 4.530 4.161 4.847 . 0 0 "[ . 1 . 2]" 1
351 1 34 ASP HA 1 36 GLN H 4.000 . 5.000 3.826 3.433 4.419 . 0 0 "[ . 1 . 2]" 1
352 1 34 ASP HA 1 40 MET ME 4.000 . 5.000 4.496 3.670 5.093 0.093 14 0 "[ . 1 . 2]" 1
353 1 35 GLN H 1 36 GLN H 3.000 . 3.500 2.558 2.344 3.508 0.008 15 0 "[ . 1 . 2]" 1
354 1 35 GLN H 1 37 GLY H 4.000 . 5.000 4.078 3.758 5.063 0.063 15 0 "[ . 1 . 2]" 1
355 1 35 GLN HA 1 36 GLN H 4.000 . 5.000 3.348 2.514 3.486 . 0 0 "[ . 1 . 2]" 1
356 1 35 GLN HA 1 37 GLY H 4.000 . 5.000 3.628 3.243 3.966 . 0 0 "[ . 1 . 2]" 1
357 1 35 GLN QB 1 36 GLN H 4.000 . 5.000 3.216 2.690 3.957 . 0 0 "[ . 1 . 2]" 1
358 1 36 GLN H 1 37 GLY H 2.500 . 2.900 2.406 1.740 2.597 0.060 15 0 "[ . 1 . 2]" 1
359 1 36 GLN H 1 38 ASN H 4.000 . 5.000 3.571 2.762 4.076 . 0 0 "[ . 1 . 2]" 1
360 1 36 GLN H 1 38 ASN QD 4.000 . 5.000 4.180 3.606 5.059 0.059 2 0 "[ . 1 . 2]" 1
361 1 36 GLN HA 1 37 GLY H 4.000 . 5.000 3.345 3.027 3.492 . 0 0 "[ . 1 . 2]" 1
362 1 36 GLN HA 1 37 GLY QA 4.000 . 5.000 4.204 4.103 4.278 . 0 0 "[ . 1 . 2]" 1
363 1 36 GLN HA 1 38 ASN H 4.000 . 5.000 4.849 4.365 5.082 0.082 2 0 "[ . 1 . 2]" 1
364 1 36 GLN HB2 1 37 GLY H 4.000 . 5.000 3.733 2.821 4.416 . 0 0 "[ . 1 . 2]" 1
365 1 36 GLN HB3 1 37 GLY H 4.000 . 5.000 3.783 2.886 4.417 . 0 0 "[ . 1 . 2]" 1
366 1 36 GLN HB2 1 38 ASN H 4.000 . 5.000 3.935 2.645 5.040 0.040 2 0 "[ . 1 . 2]" 1
367 1 36 GLN HB3 1 38 ASN H 4.000 . 5.000 3.935 2.924 4.973 . 0 0 "[ . 1 . 2]" 1
368 1 36 GLN HB2 1 38 ASN HD21 4.000 . 5.000 3.444 1.950 4.731 . 0 0 "[ . 1 . 2]" 1
369 1 36 GLN HB2 1 38 ASN HD22 4.000 . 5.000 3.380 2.132 5.088 0.088 15 0 "[ . 1 . 2]" 1
370 1 36 GLN HB3 1 38 ASN HD21 4.000 . 5.000 3.622 2.125 5.044 0.044 16 0 "[ . 1 . 2]" 1
371 1 36 GLN HB3 1 38 ASN HD22 4.000 . 5.000 3.400 2.251 4.816 . 0 0 "[ . 1 . 2]" 1
372 1 36 GLN HG2 1 38 ASN HD21 4.000 . 5.000 4.139 3.142 5.084 0.084 17 0 "[ . 1 . 2]" 1
373 1 36 GLN HG2 1 38 ASN HD22 4.000 . 5.000 3.592 2.097 4.701 . 0 0 "[ . 1 . 2]" 1
374 1 36 GLN HG3 1 38 ASN HD21 4.000 . 5.000 4.427 3.119 5.085 0.085 5 0 "[ . 1 . 2]" 1
375 1 36 GLN HG3 1 38 ASN HD22 4.000 . 5.000 3.904 2.610 5.018 0.018 15 0 "[ . 1 . 2]" 1
376 1 37 GLY H 1 38 ASN H 2.500 . 2.900 2.307 2.005 2.689 . 0 0 "[ . 1 . 2]" 1
377 1 37 GLY HA2 1 38 ASN H 4.000 . 5.000 3.023 2.676 3.338 . 0 0 "[ . 1 . 2]" 1
378 1 37 GLY HA3 1 38 ASN H 4.000 . 5.000 3.440 3.232 3.535 . 0 0 "[ . 1 . 2]" 1
379 1 37 GLY QA 1 38 ASN HA 4.000 . 5.000 4.048 3.982 4.168 . 0 0 "[ . 1 . 2]" 1
380 1 38 ASN HA 1 39 ALA H 2.500 . 2.900 2.259 2.135 2.692 . 0 0 "[ . 1 . 2]" 1
381 1 38 ASN HA 1 39 ALA HA 4.000 . 5.000 4.417 4.341 4.551 . 0 0 "[ . 1 . 2]" 1
382 1 38 ASN HA 1 39 ALA MB 4.000 . 5.000 4.002 3.913 4.083 . 0 0 "[ . 1 . 2]" 1
383 1 38 ASN HB2 1 39 ALA H 4.000 . 5.000 3.837 2.684 4.540 . 0 0 "[ . 1 . 2]" 1
384 1 38 ASN HB3 1 39 ALA H 4.000 . 5.000 3.104 2.054 4.119 . 0 0 "[ . 1 . 2]" 1
385 1 38 ASN HB2 1 40 MET QG 4.000 . 5.000 3.516 2.559 4.782 . 0 0 "[ . 1 . 2]" 1
386 1 38 ASN HB3 1 40 MET QG 4.000 . 5.000 3.325 2.075 5.002 0.002 20 0 "[ . 1 . 2]" 1
387 1 38 ASN HB2 1 40 MET ME 4.000 . 5.000 3.220 2.153 4.428 . 0 0 "[ . 1 . 2]" 1
388 1 38 ASN HB3 1 40 MET ME 4.000 . 5.000 3.598 2.229 5.017 0.017 11 0 "[ . 1 . 2]" 1
389 1 38 ASN HD21 1 40 MET ME 4.000 . 5.000 3.376 2.505 4.414 . 0 0 "[ . 1 . 2]" 1
390 1 38 ASN HD22 1 40 MET ME 4.000 . 5.000 4.367 2.392 5.118 0.118 16 0 "[ . 1 . 2]" 1
391 1 39 ALA H 1 40 MET H 4.000 . 5.000 4.201 4.004 4.445 . 0 0 "[ . 1 . 2]" 1
392 1 39 ALA HA 1 40 MET H 4.000 . 5.000 2.165 2.119 2.212 . 0 0 "[ . 1 . 2]" 1
393 1 39 ALA HA 1 40 MET HA 4.000 . 5.000 4.393 4.372 4.420 . 0 0 "[ . 1 . 2]" 1
394 1 39 ALA HA 1 40 MET QG 4.000 . 5.000 3.951 3.356 4.155 . 0 0 "[ . 1 . 2]" 1
395 1 39 ALA MB 1 40 MET H 4.000 . 5.000 3.368 3.081 3.545 . 0 0 "[ . 1 . 2]" 1
396 1 40 MET H 1 41 GLN H 4.000 . 5.000 4.449 4.352 4.546 . 0 0 "[ . 1 . 2]" 1
397 1 40 MET HA 1 41 GLN H 3.000 . 3.500 2.457 2.245 2.685 . 0 0 "[ . 1 . 2]" 1
398 1 40 MET HA 1 41 GLN HA 4.000 . 5.000 4.385 4.284 4.473 . 0 0 "[ . 1 . 2]" 1
399 1 40 MET HA 1 41 GLN QB 4.000 . 5.000 4.352 3.743 4.491 . 0 0 "[ . 1 . 2]" 1
400 1 40 MET HB2 1 41 GLN H 4.000 . 5.000 3.284 1.973 3.999 . 0 0 "[ . 1 . 2]" 1
401 1 40 MET HB3 1 41 GLN H 4.000 . 5.000 2.721 2.137 3.817 . 0 0 "[ . 1 . 2]" 1
402 1 40 MET HG2 1 41 GLN H 4.000 . 5.000 4.137 3.680 4.750 . 0 0 "[ . 1 . 2]" 1
403 1 40 MET HG3 1 41 GLN H 4.000 . 5.000 4.528 3.261 5.024 0.024 2 0 "[ . 1 . 2]" 1
404 1 40 MET ME 1 42 ILE MG 4.000 . 5.000 4.570 3.899 5.106 0.106 15 0 "[ . 1 . 2]" 1
405 1 41 GLN H 1 42 ILE H 4.000 . 5.000 4.302 4.104 4.511 . 0 0 "[ . 1 . 2]" 1
406 1 41 GLN HA 1 42 ILE H 3.000 . 3.500 2.172 2.120 2.323 . 0 0 "[ . 1 . 2]" 1
407 1 41 GLN HA 1 42 ILE HA 4.000 . 5.000 4.410 4.389 4.471 . 0 0 "[ . 1 . 2]" 1
408 1 41 GLN HA 1 42 ILE MG 4.000 . 5.000 3.753 3.071 3.971 . 0 0 "[ . 1 . 2]" 1
409 1 41 GLN QB 1 42 ILE H 4.000 . 5.000 3.263 2.616 3.681 . 0 0 "[ . 1 . 2]" 1
410 1 41 GLN QB 1 42 ILE HA 4.000 . 5.000 4.165 3.838 4.442 . 0 0 "[ . 1 . 2]" 1
411 1 42 ILE H 1 43 ASN H 4.000 . 5.000 4.455 4.399 4.536 . 0 0 "[ . 1 . 2]" 1
412 1 42 ILE HA 1 43 ASN H 3.000 . 3.500 2.572 2.260 2.648 . 0 0 "[ . 1 . 2]" 1
413 1 42 ILE HA 1 43 ASN QB 4.000 . 5.000 4.253 4.107 4.794 . 0 0 "[ . 1 . 2]" 1
414 1 42 ILE HB 1 43 ASN H 4.000 . 5.000 2.275 1.961 4.081 . 0 0 "[ . 1 . 2]" 1
415 1 42 ILE HG12 1 43 ASN H 4.000 . 5.000 4.193 2.279 4.626 . 0 0 "[ . 1 . 2]" 1
416 1 42 ILE HG13 1 43 ASN H 4.000 . 5.000 3.086 2.549 3.968 . 0 0 "[ . 1 . 2]" 1
417 1 42 ILE HG12 1 46 ASP QB 4.000 . 5.000 4.643 2.585 5.070 0.070 13 0 "[ . 1 . 2]" 1
418 1 42 ILE HG13 1 46 ASP QB 4.000 . 5.000 3.702 2.068 4.213 . 0 0 "[ . 1 . 2]" 1
419 1 42 ILE HG12 1 47 VAL MG1 4.000 . 5.000 4.752 3.007 5.078 0.078 2 0 "[ . 1 . 2]" 1
420 1 42 ILE HG12 1 47 VAL MG2 4.000 . 5.000 4.082 3.137 5.082 0.082 7 0 "[ . 1 . 2]" 1
421 1 42 ILE HG13 1 47 VAL MG1 4.000 . 5.000 4.484 2.801 5.164 0.164 19 0 "[ . 1 . 2]" 1
422 1 42 ILE HG13 1 47 VAL MG2 4.000 . 5.000 3.768 2.772 5.036 0.036 20 0 "[ . 1 . 2]" 1
423 1 42 ILE MG 1 43 ASN H 4.000 . 5.000 3.709 3.585 4.204 . 0 0 "[ . 1 . 2]" 1
424 1 42 ILE MG 1 46 ASP QB 4.000 . 5.000 4.227 3.774 4.687 . 0 0 "[ . 1 . 2]" 1
425 1 42 ILE MD 1 43 ASN H 4.000 . 5.000 3.151 1.955 3.368 . 0 0 "[ . 1 . 2]" 1
426 1 42 ILE MD 1 43 ASN HB2 4.000 . 5.000 4.912 3.948 5.170 0.170 14 0 "[ . 1 . 2]" 1
427 1 42 ILE MD 1 43 ASN HB3 4.000 . 5.000 4.472 3.605 5.156 0.156 7 0 "[ . 1 . 2]" 1
428 1 42 ILE MD 1 46 ASP H 4.000 . 5.000 3.793 3.166 4.454 . 0 0 "[ . 1 . 2]" 1
429 1 42 ILE MD 1 46 ASP HB2 4.000 . 5.000 3.143 1.799 4.188 0.001 7 0 "[ . 1 . 2]" 1
430 1 42 ILE MD 1 46 ASP HB3 4.000 . 5.000 2.562 1.726 3.307 0.074 20 0 "[ . 1 . 2]" 1
431 1 42 ILE MD 1 47 VAL QG 4.000 . 5.000 2.097 1.716 3.908 0.084 20 0 "[ . 1 . 2]" 1
432 1 43 ASN HA 1 44 ARG H 3.000 . 3.500 2.236 2.175 2.290 . 0 0 "[ . 1 . 2]" 1
433 1 43 ASN HB2 1 44 ARG H 4.000 . 5.000 4.138 4.000 4.351 . 0 0 "[ . 1 . 2]" 1
434 1 43 ASN HB3 1 44 ARG H 4.000 . 5.000 3.667 2.882 4.089 . 0 0 "[ . 1 . 2]" 1
435 1 43 ASN QB 1 45 ASP H 4.000 . 5.000 3.114 2.060 3.764 . 0 0 "[ . 1 . 2]" 1
436 1 43 ASN QD 1 45 ASP QB 4.000 . 5.000 3.077 1.794 4.525 0.006 3 0 "[ . 1 . 2]" 1
437 1 44 ARG H 1 45 ASP H 4.000 . 5.000 2.670 2.391 2.970 . 0 0 "[ . 1 . 2]" 1
438 1 44 ARG HA 1 47 VAL HB 4.000 . 5.000 4.180 3.267 4.934 . 0 0 "[ . 1 . 2]" 1
439 1 44 ARG HA 1 47 VAL MG1 4.000 . 5.000 3.795 2.147 5.119 0.119 18 0 "[ . 1 . 2]" 1
440 1 44 ARG HA 1 47 VAL MG2 4.000 . 5.000 2.995 1.766 5.095 0.095 17 0 "[ . 1 . 2]" 1
441 1 44 ARG QB 1 45 ASP H 4.000 . 5.000 2.963 2.472 3.828 . 0 0 "[ . 1 . 2]" 1
442 1 44 ARG QB 1 46 ASP H 4.000 . 5.000 4.579 4.373 4.847 . 0 0 "[ . 1 . 2]" 1
443 1 44 ARG QB 1 47 VAL QG 4.000 . 5.000 3.769 2.902 4.317 . 0 0 "[ . 1 . 2]" 1
444 1 44 ARG QG 1 47 VAL QG 4.000 . 5.000 3.549 2.265 4.501 . 0 0 "[ . 1 . 2]" 1
445 1 45 ASP H 1 46 ASP H 4.000 . 5.000 2.491 2.324 2.727 . 0 0 "[ . 1 . 2]" 1
446 1 45 ASP HA 1 46 ASP H 4.000 . 5.000 3.351 3.187 3.465 . 0 0 "[ . 1 . 2]" 1
447 1 45 ASP HB2 1 46 ASP H 4.000 . 5.000 3.753 2.996 4.414 . 0 0 "[ . 1 . 2]" 1
448 1 45 ASP HB3 1 46 ASP H 4.000 . 5.000 3.757 2.952 4.372 . 0 0 "[ . 1 . 2]" 1
449 1 46 ASP H 1 47 VAL H 2.500 . 2.900 2.278 2.054 2.432 . 0 0 "[ . 1 . 2]" 1
450 1 46 ASP H 1 47 VAL QG 4.000 . 5.000 3.246 2.851 3.700 . 0 0 "[ . 1 . 2]" 1
451 1 46 ASP HA 1 47 VAL H 4.000 . 5.000 3.401 3.155 3.561 . 0 0 "[ . 1 . 2]" 1
452 1 46 ASP HA 1 47 VAL QG 4.000 . 5.000 4.607 4.436 4.813 . 0 0 "[ . 1 . 2]" 1
453 1 46 ASP QB 1 47 VAL H 4.000 . 5.000 3.045 2.446 3.541 . 0 0 "[ . 1 . 2]" 1
454 1 46 ASP QB 1 47 VAL QG 4.000 . 5.000 3.629 3.041 4.197 . 0 0 "[ . 1 . 2]" 1
455 1 47 VAL HA 1 48 SER H 4.000 . 5.000 2.248 2.147 2.463 . 0 0 "[ . 1 . 2]" 1
456 1 47 VAL HA 1 48 SER QB 4.000 . 5.000 3.990 3.826 4.132 . 0 0 "[ . 1 . 2]" 1
457 1 47 VAL MG1 1 48 SER H 4.000 . 5.000 3.198 2.096 3.833 . 0 0 "[ . 1 . 2]" 1
458 1 47 VAL MG2 1 48 SER H 4.000 . 5.000 3.551 2.243 4.328 . 0 0 "[ . 1 . 2]" 1
459 1 47 VAL QG 1 48 SER HB2 4.000 . 5.000 4.728 4.358 5.045 0.045 3 0 "[ . 1 . 2]" 1
460 1 47 VAL QG 1 48 SER HB3 4.000 . 5.000 4.604 4.150 5.017 0.017 7 0 "[ . 1 . 2]" 1
461 1 47 VAL QG 1 49 GLN H 4.000 . 5.000 3.837 3.023 5.013 0.013 15 0 "[ . 1 . 2]" 1
462 1 47 VAL MG1 1 50 ILE MD 4.000 . 5.000 3.222 2.003 5.017 0.017 14 0 "[ . 1 . 2]" 1
463 1 47 VAL MG2 1 50 ILE MD 4.000 . 5.000 3.732 1.771 5.042 0.042 2 0 "[ . 1 . 2]" 1
464 1 48 SER H 1 49 GLN H 4.000 . 5.000 2.506 2.244 2.712 . 0 0 "[ . 1 . 2]" 1
465 1 48 SER HB2 1 49 GLN H 4.000 . 5.000 3.682 3.572 4.020 . 0 0 "[ . 1 . 2]" 1
466 1 48 SER HB3 1 49 GLN H 4.000 . 5.000 2.205 2.031 2.815 . 0 0 "[ . 1 . 2]" 1
467 1 51 ILE HA 1 51 ILE MD 4.000 . 5.000 3.810 2.812 4.192 . 0 0 "[ . 1 . 2]" 1
468 1 6 VAL H 1 17 THR HG1 3.000 . 3.500 3.419 2.216 3.610 0.110 4 0 "[ . 1 . 2]" 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 20
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 12.347
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0441
_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 7 MET 0.054 0.039 14 0 "[ . 1 . 2]"
1 9 THR 0.563 0.102 10 0 "[ . 1 . 2]"
1 13 ARG 0.563 0.102 10 0 "[ . 1 . 2]"
1 15 ILE 0.054 0.039 14 0 "[ . 1 . 2]"
1 22 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ILE 0.000 0.000 . 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 7 MET O 1 15 ILE N 2.800 2.400 3.300 2.882 2.677 3.079 . 0 0 "[ . 1 . 2]" 2
2 1 7 MET O 1 15 ILE H 1.800 . 2.300 1.949 1.705 2.144 . 0 0 "[ . 1 . 2]" 2
3 1 9 THR N 1 13 ARG O 2.800 2.400 3.300 3.167 2.794 3.385 0.085 10 0 "[ . 1 . 2]" 2
4 1 9 THR H 1 13 ARG O 1.800 . 2.300 2.246 1.902 2.402 0.102 10 0 "[ . 1 . 2]" 2
5 1 7 MET N 1 15 ILE O 2.800 2.400 3.300 2.862 2.689 3.298 . 0 0 "[ . 1 . 2]" 2
6 1 7 MET H 1 15 ILE O 1.800 . 2.300 1.917 1.716 2.339 0.039 14 0 "[ . 1 . 2]" 2
7 1 22 GLU O 1 31 SER N 2.800 2.400 3.300 2.716 2.622 2.807 . 0 0 "[ . 1 . 2]" 2
8 1 22 GLU O 1 31 SER H 1.800 . 2.300 1.788 1.663 1.924 . 0 0 "[ . 1 . 2]" 2
9 1 24 ASP N 1 29 LEU O 2.800 2.400 3.300 2.754 2.581 2.993 . 0 0 "[ . 1 . 2]" 2
10 1 24 ASP H 1 29 LEU O 1.800 . 2.300 1.883 1.730 2.174 . 0 0 "[ . 1 . 2]" 2
11 1 30 VAL O 1 42 ILE N 2.800 2.400 3.300 2.822 2.740 2.897 . 0 0 "[ . 1 . 2]" 2
12 1 30 VAL O 1 42 ILE H 1.800 . 2.300 1.892 1.788 1.990 . 0 0 "[ . 1 . 2]" 2
13 1 22 GLU N 1 31 SER O 2.800 2.400 3.300 2.743 2.662 2.887 . 0 0 "[ . 1 . 2]" 2
14 1 22 GLU H 1 31 SER O 1.800 . 2.300 1.823 1.695 2.026 . 0 0 "[ . 1 . 2]" 2
15 1 32 TYR O 1 40 MET N 2.800 2.400 3.300 2.987 2.771 3.187 . 0 0 "[ . 1 . 2]" 2
16 1 32 TYR O 1 40 MET H 1.800 . 2.300 2.076 1.837 2.265 . 0 0 "[ . 1 . 2]" 2
17 1 32 TYR N 1 40 MET O 2.800 2.400 3.300 2.747 2.653 2.861 . 0 0 "[ . 1 . 2]" 2
18 1 32 TYR H 1 40 MET O 1.800 . 2.300 1.862 1.706 2.046 . 0 0 "[ . 1 . 2]" 2
19 1 30 VAL N 1 42 ILE O 2.800 2.400 3.300 2.687 2.535 2.821 . 0 0 "[ . 1 . 2]" 2
20 1 30 VAL H 1 42 ILE O 1.800 . 2.300 1.756 1.661 1.935 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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