NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619019 |
5y0h   |
36105 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5y0h
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 240
_Distance_constraint_stats_list.Viol_count 429
_Distance_constraint_stats_list.Viol_total 882.744
_Distance_constraint_stats_list.Viol_max 0.914
_Distance_constraint_stats_list.Viol_rms 0.0507
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.1029
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PHE 1.545 0.138 19 0 "[ . 1 . 2]"
1 3 ALA 1.857 0.168 4 0 "[ . 1 . 2]"
1 4 TRP 8.494 0.800 2 3 "[ + . * 1 - . 2]"
1 5 ASN 3.032 0.640 12 1 "[ . 1 + . 2]"
1 6 VAL 4.680 0.193 11 0 "[ . 1 . 2]"
1 7 CYS 2.771 0.176 7 0 "[ . 1 . 2]"
1 8 VAL 4.311 0.191 6 0 "[ . 1 . 2]"
1 9 TYR 2.887 0.115 5 0 "[ . 1 . 2]"
1 10 ARG 1.889 0.180 5 0 "[ . 1 . 2]"
1 11 ASN 1.381 0.218 17 0 "[ . 1 . 2]"
1 12 GLY 0.146 0.056 3 0 "[ . 1 . 2]"
1 13 VAL 9.917 0.914 16 4 "[ . * 1 - *+ 2]"
1 14 ARG 6.446 0.914 16 4 "[ . * 1 - *+ 2]"
1 15 VAL 2.577 0.236 4 0 "[ . 1 . 2]"
1 16 CYS 1.550 0.128 16 0 "[ . 1 . 2]"
1 17 HIS 8.266 0.338 17 0 "[ . 1 . 2]"
1 18 ARG 5.698 0.338 17 0 "[ . 1 . 2]"
1 19 ARG 5.522 0.800 2 4 "[ + . * - * . 2]"
1 20 ALA 1.727 0.191 3 0 "[ . 1 . 2]"
1 21 ASN 0.574 0.165 3 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 1 GLY HA2 1 2 PHE H 2.871 . 3.902 2.665 2.166 3.576 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 PHE H 2.913 . 3.973 2.647 2.139 3.528 . 0 0 "[ . 1 . 2]" 1
3 1 2 PHE H 1 2 PHE QB 2.566 . 3.389 2.801 2.370 3.365 . 0 0 "[ . 1 . 2]" 1
4 1 2 PHE H 1 3 ALA H 3.184 . 4.451 3.309 2.275 4.503 0.052 10 0 "[ . 1 . 2]" 1
5 1 2 PHE HA 1 2 PHE QD 3.405 . 4.854 3.021 2.517 3.724 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE HA 1 3 ALA H 2.178 . 2.771 2.533 2.124 2.839 0.068 18 0 "[ . 1 . 2]" 1
7 1 2 PHE QB 1 2 PHE QD 2.667 . 3.556 2.127 2.122 2.132 . 0 0 "[ . 1 . 2]" 1
8 1 2 PHE QB 1 3 ALA H 2.905 . 3.960 3.794 3.111 4.031 0.071 1 0 "[ . 1 . 2]" 1
9 1 2 PHE QB 1 4 TRP H 3.346 . 4.746 4.311 3.828 4.758 0.012 13 0 "[ . 1 . 2]" 1
10 1 2 PHE QB 1 4 TRP HD1 3.440 . 4.919 4.954 4.798 5.057 0.138 19 0 "[ . 1 . 2]" 1
11 1 2 PHE QB 1 4 TRP HZ2 3.404 . 4.853 2.725 2.348 3.091 . 0 0 "[ . 1 . 2]" 1
12 1 3 ALA H 1 3 ALA MB 2.448 . 3.197 2.311 2.267 2.407 . 0 0 "[ . 1 . 2]" 1
13 1 3 ALA H 1 4 TRP H 3.018 . 4.156 4.003 3.826 4.212 0.056 5 0 "[ . 1 . 2]" 1
14 1 3 ALA HA 1 4 TRP H 2.202 . 2.808 2.263 2.152 2.321 . 0 0 "[ . 1 . 2]" 1
15 1 3 ALA MB 1 4 TRP H 2.834 . 3.838 3.577 3.412 3.629 . 0 0 "[ . 1 . 2]" 1
16 1 3 ALA MB 1 5 ASN H 3.469 . 4.973 5.019 4.812 5.141 0.168 4 0 "[ . 1 . 2]" 1
17 1 4 TRP H 1 4 TRP HB2 2.618 . 3.474 3.379 2.821 3.672 0.198 18 0 "[ . 1 . 2]" 1
18 1 4 TRP H 1 4 TRP HB3 2.819 . 3.812 3.535 3.375 3.664 . 0 0 "[ . 1 . 2]" 1
19 1 4 TRP H 1 4 TRP HD1 3.185 . 4.453 2.933 2.472 3.487 . 0 0 "[ . 1 . 2]" 1
20 1 4 TRP H 1 4 TRP HE3 3.217 . 4.511 4.423 4.230 4.534 0.023 12 0 "[ . 1 . 2]" 1
21 1 4 TRP H 1 5 ASN H 3.790 . 5.586 4.324 3.933 4.528 . 0 0 "[ . 1 . 2]" 1
22 1 4 TRP HA 1 4 TRP HB2 2.507 . 3.293 2.767 2.623 2.982 . 0 0 "[ . 1 . 2]" 1
23 1 4 TRP HA 1 4 TRP HB3 2.405 . 3.128 2.272 2.236 2.315 . 0 0 "[ . 1 . 2]" 1
24 1 4 TRP HA 1 4 TRP HD1 3.301 . 4.663 4.480 4.309 4.697 0.034 8 0 "[ . 1 . 2]" 1
25 1 4 TRP HA 1 4 TRP HE3 2.968 . 4.069 3.770 2.683 4.214 0.145 3 0 "[ . 1 . 2]" 1
26 1 4 TRP HA 1 5 ASN H 2.262 . 2.902 2.141 2.092 2.195 . 0 0 "[ . 1 . 2]" 1
27 1 4 TRP HB2 1 4 TRP HD1 2.752 . 3.698 2.778 2.561 2.970 . 0 0 "[ . 1 . 2]" 1
28 1 4 TRP HB2 1 4 TRP HD1 2.522 . 3.317 2.693 2.415 2.887 . 0 0 "[ . 1 . 2]" 1
29 1 4 TRP HB2 1 4 TRP HE3 2.891 . 3.936 3.954 3.758 4.119 0.183 13 0 "[ . 1 . 2]" 1
30 1 4 TRP HB2 1 5 ASN H 2.878 . 3.913 3.558 3.155 3.945 0.032 13 0 "[ . 1 . 2]" 1
31 1 4 TRP HB2 1 6 VAL QG 3.332 . 4.720 3.346 2.005 4.701 . 0 0 "[ . 1 . 2]" 1
32 1 4 TRP HB3 1 4 TRP HD1 2.890 . 3.934 3.848 3.706 3.906 . 0 0 "[ . 1 . 2]" 1
33 1 4 TRP HB3 1 4 TRP HE3 2.823 . 3.819 2.450 2.312 2.694 . 0 0 "[ . 1 . 2]" 1
34 1 4 TRP HB3 1 5 ASN H 3.039 . 4.194 3.736 3.231 4.094 . 0 0 "[ . 1 . 2]" 1
35 1 4 TRP HD1 1 6 VAL HB 3.649 . 5.313 4.992 3.250 5.423 0.110 8 0 "[ . 1 . 2]" 1
36 1 4 TRP HD1 1 6 VAL QG 2.864 . 3.889 2.529 2.047 3.609 . 0 0 "[ . 1 . 2]" 1
37 1 4 TRP HE1 1 6 VAL QG 3.705 . 5.421 5.027 3.999 5.614 0.193 11 0 "[ . 1 . 2]" 1
38 1 4 TRP HE3 1 5 ASN H 5.437 . 9.133 5.640 4.298 6.191 . 0 0 "[ . 1 . 2]" 1
39 1 4 TRP HE3 1 19 ARG HB2 4.909 . 7.921 7.760 6.781 8.721 0.800 2 3 "[ + . * 1 - . 2]" 1
40 1 5 ASN H 1 5 ASN QB 2.361 . 3.058 2.503 2.248 2.755 . 0 0 "[ . 1 . 2]" 1
41 1 5 ASN H 1 5 ASN HD22 3.593 . 5.207 4.185 3.080 5.847 0.640 12 1 "[ . 1 + . 2]" 1
42 1 5 ASN H 1 6 VAL H 4.358 . 6.732 4.356 4.191 4.565 . 0 0 "[ . 1 . 2]" 1
43 1 5 ASN H 1 6 VAL QG 3.552 . 5.129 4.570 4.104 5.148 0.019 10 0 "[ . 1 . 2]" 1
44 1 5 ASN HA 1 6 VAL H 2.104 . 2.657 2.134 2.085 2.207 . 0 0 "[ . 1 . 2]" 1
45 1 5 ASN HA 1 6 VAL QG 3.026 . 4.170 3.516 3.287 3.780 . 0 0 "[ . 1 . 2]" 1
46 1 5 ASN HA 1 18 ARG HA 2.937 . 4.015 2.649 2.050 3.704 . 0 0 "[ . 1 . 2]" 1
47 1 5 ASN HA 1 19 ARG H 2.846 . 3.859 3.681 2.591 3.985 0.126 1 0 "[ . 1 . 2]" 1
48 1 5 ASN QB 1 5 ASN HD21 3.109 . 4.317 2.217 2.136 2.796 . 0 0 "[ . 1 . 2]" 1
49 1 5 ASN QB 1 5 ASN HD22 2.728 . 3.658 3.274 3.206 3.484 . 0 0 "[ . 1 . 2]" 1
50 1 5 ASN QB 1 6 VAL H 2.752 . 3.698 3.396 2.872 3.865 0.167 12 0 "[ . 1 . 2]" 1
51 1 5 ASN QB 1 17 HIS H 3.471 . 4.977 4.313 3.427 5.010 0.033 12 0 "[ . 1 . 2]" 1
52 1 6 VAL H 1 6 VAL HB 2.549 . 3.361 2.877 2.455 3.387 0.026 14 0 "[ . 1 . 2]" 1
53 1 6 VAL H 1 6 VAL QG 2.426 . 3.162 2.300 1.836 2.796 . 0 0 "[ . 1 . 2]" 1
54 1 6 VAL H 1 7 CYS H 2.981 . 4.092 4.175 4.004 4.268 0.176 7 0 "[ . 1 . 2]" 1
55 1 6 VAL H 1 16 CYS HA 3.679 . 5.371 4.480 3.882 4.881 . 0 0 "[ . 1 . 2]" 1
56 1 6 VAL H 1 16 CYS HB3 3.398 . 4.841 4.687 4.003 4.957 0.116 14 0 "[ . 1 . 2]" 1
57 1 6 VAL H 1 17 HIS H 2.685 . 3.586 2.945 2.481 3.574 . 0 0 "[ . 1 . 2]" 1
58 1 6 VAL H 1 18 ARG H 4.861 . 7.814 4.907 4.554 5.561 . 0 0 "[ . 1 . 2]" 1
59 1 6 VAL HA 1 6 VAL QG 2.113 . 2.671 2.267 2.124 2.481 . 0 0 "[ . 1 . 2]" 1
60 1 6 VAL HA 1 7 CYS H 1.953 . 2.430 2.112 2.068 2.177 . 0 0 "[ . 1 . 2]" 1
61 1 6 VAL HA 1 7 CYS HB2 3.399 . 4.844 4.666 4.355 4.825 . 0 0 "[ . 1 . 2]" 1
62 1 6 VAL HB 1 6 VAL QG 2.006 . 2.509 1.894 1.888 1.898 . 0 0 "[ . 1 . 2]" 1
63 1 6 VAL HB 1 17 HIS HE1 3.412 . 4.867 4.269 2.855 4.988 0.121 7 0 "[ . 1 . 2]" 1
64 1 6 VAL QG 1 19 ARG HD3 3.163 . 4.414 3.248 2.162 4.371 . 0 0 "[ . 1 . 2]" 1
65 1 6 VAL QG 1 7 CYS H 2.560 . 3.379 2.979 2.748 3.211 . 0 0 "[ . 1 . 2]" 1
66 1 6 VAL QG 1 17 HIS H 2.789 . 3.762 3.391 2.779 3.688 . 0 0 "[ . 1 . 2]" 1
67 1 6 VAL QG 1 17 HIS HE1 2.774 . 3.736 2.949 2.160 3.773 0.037 9 0 "[ . 1 . 2]" 1
68 1 6 VAL QG 1 19 ARG HA 2.874 . 3.906 3.765 2.919 3.992 0.086 12 0 "[ . 1 . 2]" 1
69 1 6 VAL QG 1 19 ARG HE 3.471 . 4.977 4.420 2.205 5.062 0.085 10 0 "[ . 1 . 2]" 1
70 1 7 CYS H 1 7 CYS HB2 2.421 . 3.154 2.579 2.251 2.701 . 0 0 "[ . 1 . 2]" 1
71 1 7 CYS H 1 7 CYS HB3 2.909 . 3.967 3.671 3.532 3.726 . 0 0 "[ . 1 . 2]" 1
72 1 7 CYS HA 1 7 CYS HB3 2.395 . 3.112 2.424 2.368 2.632 . 0 0 "[ . 1 . 2]" 1
73 1 7 CYS HA 1 8 VAL H 2.003 . 2.504 2.166 2.130 2.225 . 0 0 "[ . 1 . 2]" 1
74 1 7 CYS HA 1 8 VAL MG1 3.172 . 4.430 3.861 3.707 3.946 . 0 0 "[ . 1 . 2]" 1
75 1 7 CYS HA 1 8 VAL MG2 2.918 . 3.982 3.527 3.464 3.668 . 0 0 "[ . 1 . 2]" 1
76 1 7 CYS HA 1 15 VAL H 3.588 . 5.197 4.486 3.937 4.882 . 0 0 "[ . 1 . 2]" 1
77 1 7 CYS HA 1 16 CYS HB3 3.031 . 4.180 3.960 3.565 4.198 0.018 14 0 "[ . 1 . 2]" 1
78 1 7 CYS HB2 1 8 VAL H 2.943 . 4.025 4.061 3.923 4.183 0.158 16 0 "[ . 1 . 2]" 1
79 1 7 CYS HB3 1 8 VAL H 2.644 . 3.518 3.204 3.035 3.348 . 0 0 "[ . 1 . 2]" 1
80 1 7 CYS HB3 1 14 ARG HG2 2.790 . 3.763 2.416 1.860 2.990 . 0 0 "[ . 1 . 2]" 1
81 1 7 CYS HB3 1 14 ARG HG3 2.793 . 3.768 2.707 2.246 3.417 . 0 0 "[ . 1 . 2]" 1
82 1 7 CYS HB3 1 15 VAL H 3.443 . 4.925 4.374 3.891 4.922 . 0 0 "[ . 1 . 2]" 1
83 1 7 CYS HB3 1 16 CYS HA 3.011 . 4.144 3.558 2.988 4.156 0.012 16 0 "[ . 1 . 2]" 1
84 1 8 VAL H 1 8 VAL HB 3.084 . 4.273 3.821 3.752 3.852 . 0 0 "[ . 1 . 2]" 1
85 1 8 VAL H 1 8 VAL MG1 2.633 . 3.500 3.130 2.904 3.240 . 0 0 "[ . 1 . 2]" 1
86 1 8 VAL H 1 8 VAL MG2 2.412 . 3.139 2.192 2.041 2.252 . 0 0 "[ . 1 . 2]" 1
87 1 8 VAL H 1 15 VAL H 2.653 . 3.533 3.004 2.595 3.390 . 0 0 "[ . 1 . 2]" 1
88 1 8 VAL H 1 15 VAL HB 3.428 . 4.897 4.924 3.143 5.088 0.191 6 0 "[ . 1 . 2]" 1
89 1 8 VAL HA 1 8 VAL HB 2.596 . 3.439 2.517 2.469 2.536 . 0 0 "[ . 1 . 2]" 1
90 1 8 VAL HA 1 8 VAL MG1 2.322 . 2.996 2.290 2.264 2.334 . 0 0 "[ . 1 . 2]" 1
91 1 8 VAL HA 1 8 VAL MG2 2.682 . 3.581 3.205 3.199 3.211 . 0 0 "[ . 1 . 2]" 1
92 1 8 VAL HA 1 9 TYR H 2.009 . 2.514 2.315 2.229 2.403 . 0 0 "[ . 1 . 2]" 1
93 1 8 VAL HA 1 9 TYR QD 3.261 . 4.591 3.597 2.992 4.257 . 0 0 "[ . 1 . 2]" 1
94 1 8 VAL HB 1 8 VAL MG1 2.170 . 2.759 2.125 2.122 2.127 . 0 0 "[ . 1 . 2]" 1
95 1 8 VAL HB 1 8 VAL MG2 2.296 . 2.955 2.129 2.126 2.131 . 0 0 "[ . 1 . 2]" 1
96 1 8 VAL HB 1 9 TYR H 2.336 . 3.018 2.566 2.370 2.774 . 0 0 "[ . 1 . 2]" 1
97 1 8 VAL MG1 1 9 TYR H 2.640 . 3.511 3.561 3.516 3.607 0.096 20 0 "[ . 1 . 2]" 1
98 1 8 VAL MG2 1 10 ARG HD2 3.124 . 4.344 2.854 2.158 3.372 . 0 0 "[ . 1 . 2]" 1
99 1 8 VAL MG2 1 9 TYR HA 3.179 . 4.442 4.238 3.954 4.444 0.002 15 0 "[ . 1 . 2]" 1
100 1 8 VAL MG2 1 10 ARG H 3.423 . 4.888 4.037 3.654 4.480 . 0 0 "[ . 1 . 2]" 1
101 1 8 VAL MG2 1 15 VAL H 2.838 . 3.845 1.995 1.827 2.102 0.004 4 0 "[ . 1 . 2]" 1
102 1 8 VAL MG2 1 16 CYS HA 2.997 . 4.120 3.375 3.102 3.615 . 0 0 "[ . 1 . 2]" 1
103 1 9 TYR H 1 9 TYR HB2 2.316 . 2.987 2.412 2.300 2.501 . 0 0 "[ . 1 . 2]" 1
104 1 9 TYR H 1 9 TYR HB3 2.652 . 3.531 3.617 3.558 3.646 0.115 5 0 "[ . 1 . 2]" 1
105 1 9 TYR H 1 9 TYR QD 2.672 . 3.564 2.607 2.349 3.101 . 0 0 "[ . 1 . 2]" 1
106 1 9 TYR H 1 10 ARG H 3.479 . 4.992 4.246 4.128 4.410 . 0 0 "[ . 1 . 2]" 1
107 1 9 TYR H 1 15 VAL H 3.876 . 5.754 4.909 4.769 5.055 . 0 0 "[ . 1 . 2]" 1
108 1 9 TYR HA 1 9 TYR HB3 2.683 . 3.583 2.510 2.446 2.577 . 0 0 "[ . 1 . 2]" 1
109 1 9 TYR HA 1 9 TYR QD 2.741 . 3.680 2.859 2.441 3.123 . 0 0 "[ . 1 . 2]" 1
110 1 9 TYR HA 1 10 ARG H 2.007 . 2.510 2.126 2.093 2.164 . 0 0 "[ . 1 . 2]" 1
111 1 9 TYR HA 1 13 VAL H 3.430 . 4.901 4.243 3.699 4.707 . 0 0 "[ . 1 . 2]" 1
112 1 9 TYR HA 1 14 ARG HA 2.284 . 2.936 2.429 2.159 2.744 . 0 0 "[ . 1 . 2]" 1
113 1 9 TYR HA 1 15 VAL H 2.771 . 3.730 3.371 3.141 3.678 . 0 0 "[ . 1 . 2]" 1
114 1 9 TYR HA 1 15 VAL QG 3.021 . 4.161 3.902 3.514 4.123 . 0 0 "[ . 1 . 2]" 1
115 1 9 TYR HB2 1 9 TYR QD 2.337 . 3.020 2.385 2.284 2.534 . 0 0 "[ . 1 . 2]" 1
116 1 9 TYR HB2 1 10 ARG H 3.232 . 4.538 4.417 4.285 4.475 . 0 0 "[ . 1 . 2]" 1
117 1 9 TYR HB3 1 9 TYR QD 2.291 . 2.947 2.426 2.310 2.593 . 0 0 "[ . 1 . 2]" 1
118 1 9 TYR HB3 1 9 TYR QE 3.366 . 4.782 4.423 4.395 4.469 . 0 0 "[ . 1 . 2]" 1
119 1 9 TYR HB3 1 10 ARG H 2.938 . 4.017 3.692 3.331 3.832 . 0 0 "[ . 1 . 2]" 1
120 1 9 TYR HB3 1 12 GLY H 3.046 . 4.206 3.750 3.332 4.262 0.056 3 0 "[ . 1 . 2]" 1
121 1 9 TYR HB3 1 13 VAL H 3.467 . 4.969 4.582 4.229 4.932 . 0 0 "[ . 1 . 2]" 1
122 1 9 TYR QD 1 10 ARG H 3.657 . 5.329 4.360 4.062 4.612 . 0 0 "[ . 1 . 2]" 1
123 1 9 TYR QD 1 12 GLY HA2 3.296 . 4.654 4.179 3.324 4.685 0.031 19 0 "[ . 1 . 2]" 1
124 1 9 TYR QD 1 13 VAL HA 3.500 . 5.031 4.188 3.414 4.691 . 0 0 "[ . 1 . 2]" 1
125 1 9 TYR QD 1 13 VAL MG2 3.114 . 4.326 3.986 3.615 4.217 . 0 0 "[ . 1 . 2]" 1
126 1 9 TYR QD 1 14 ARG H 3.458 . 4.952 3.998 3.536 4.458 . 0 0 "[ . 1 . 2]" 1
127 1 9 TYR QD 1 14 ARG HA 3.052 . 4.216 3.437 2.779 3.865 . 0 0 "[ . 1 . 2]" 1
128 1 9 TYR QD 1 14 ARG HB2 3.200 . 4.480 3.220 2.726 3.788 . 0 0 "[ . 1 . 2]" 1
129 1 9 TYR QE 1 14 ARG HB2 2.843 . 3.853 2.660 2.201 3.387 . 0 0 "[ . 1 . 2]" 1
130 1 9 TYR QE 1 14 ARG HB3 3.621 . 5.260 4.162 3.854 4.763 . 0 0 "[ . 1 . 2]" 1
131 1 9 TYR QE 1 14 ARG QD 2.886 . 3.927 3.226 2.562 3.953 0.026 11 0 "[ . 1 . 2]" 1
132 1 9 TYR QE 1 14 ARG HG3 3.128 . 4.351 3.699 3.128 4.237 . 0 0 "[ . 1 . 2]" 1
133 1 10 ARG H 1 10 ARG HB2 2.875 . 3.908 2.882 2.470 3.246 . 0 0 "[ . 1 . 2]" 1
134 1 10 ARG H 1 10 ARG HB3 2.796 . 3.773 3.026 2.488 3.834 0.061 8 0 "[ . 1 . 2]" 1
135 1 10 ARG H 1 10 ARG HG2 3.852 . 5.706 4.208 2.834 4.970 . 0 0 "[ . 1 . 2]" 1
136 1 10 ARG H 1 12 GLY H 3.289 . 4.641 3.866 3.724 4.066 . 0 0 "[ . 1 . 2]" 1
137 1 10 ARG H 1 13 VAL H 2.578 . 3.409 3.171 2.841 3.369 . 0 0 "[ . 1 . 2]" 1
138 1 10 ARG H 1 13 VAL HB 3.621 . 5.260 4.957 3.232 5.351 0.091 8 0 "[ . 1 . 2]" 1
139 1 10 ARG H 1 14 ARG HA 3.086 . 4.276 3.600 3.320 3.840 . 0 0 "[ . 1 . 2]" 1
140 1 10 ARG H 1 15 VAL H 3.006 . 4.136 3.531 3.078 3.924 . 0 0 "[ . 1 . 2]" 1
141 1 10 ARG H 1 15 VAL QG 2.879 . 3.915 3.209 2.490 3.535 . 0 0 "[ . 1 . 2]" 1
142 1 10 ARG HA 1 10 ARG QD 2.948 . 4.034 3.546 1.971 4.186 0.152 8 0 "[ . 1 . 2]" 1
143 1 10 ARG HA 1 11 ASN H 2.004 . 2.506 2.140 2.088 2.179 . 0 0 "[ . 1 . 2]" 1
144 1 10 ARG HA 1 11 ASN HA 3.208 . 4.494 4.353 4.310 4.388 . 0 0 "[ . 1 . 2]" 1
145 1 10 ARG HB2 1 10 ARG QD 2.877 . 3.912 2.626 2.330 3.510 . 0 0 "[ . 1 . 2]" 1
146 1 10 ARG HB2 1 10 ARG HG2 2.418 . 3.149 2.846 2.432 3.013 . 0 0 "[ . 1 . 2]" 1
147 1 10 ARG HB2 1 11 ASN H 3.290 . 4.643 4.351 4.160 4.521 . 0 0 "[ . 1 . 2]" 1
148 1 10 ARG HB3 1 11 ASN H 3.267 . 4.601 3.394 2.942 3.778 . 0 0 "[ . 1 . 2]" 1
149 1 10 ARG HB3 1 11 ASN H 3.267 . 4.601 4.013 3.196 4.439 . 0 0 "[ . 1 . 2]" 1
150 1 10 ARG HE 1 10 ARG HG2 3.634 . 5.285 2.816 2.349 3.667 . 0 0 "[ . 1 . 2]" 1
151 1 10 ARG HE 1 10 ARG HG3 3.363 . 4.776 2.811 2.394 3.642 . 0 0 "[ . 1 . 2]" 1
152 1 10 ARG HG2 1 11 ASN H 3.447 . 4.932 4.078 3.093 5.112 0.180 5 0 "[ . 1 . 2]" 1
153 1 11 ASN H 1 11 ASN HA 2.022 . 2.533 2.268 2.259 2.274 . 0 0 "[ . 1 . 2]" 1
154 1 11 ASN H 1 11 ASN HB2 3.102 . 4.305 3.458 3.072 3.972 . 0 0 "[ . 1 . 2]" 1
155 1 11 ASN H 1 11 ASN HB3 3.233 . 4.540 3.907 2.994 4.124 . 0 0 "[ . 1 . 2]" 1
156 1 11 ASN H 1 12 GLY H 2.652 . 3.531 2.636 2.547 2.913 . 0 0 "[ . 1 . 2]" 1
157 1 11 ASN HA 1 11 ASN HB3 2.389 . 3.102 2.648 2.429 3.029 . 0 0 "[ . 1 . 2]" 1
158 1 11 ASN HA 1 12 GLY H 2.386 . 3.098 2.911 2.760 2.960 . 0 0 "[ . 1 . 2]" 1
159 1 11 ASN HB2 1 11 ASN HD21 3.363 . 4.776 2.907 2.181 3.526 . 0 0 "[ . 1 . 2]" 1
160 1 11 ASN HB2 1 13 VAL H 3.352 . 4.757 4.128 3.446 4.975 0.218 17 0 "[ . 1 . 2]" 1
161 1 11 ASN HB3 1 13 VAL H 3.501 . 5.033 4.364 3.332 5.124 0.091 18 0 "[ . 1 . 2]" 1
162 1 12 GLY H 1 12 GLY HA2 2.266 . 2.908 2.355 2.310 2.417 . 0 0 "[ . 1 . 2]" 1
163 1 12 GLY H 1 12 GLY HA3 2.682 . 3.581 2.914 2.875 2.947 . 0 0 "[ . 1 . 2]" 1
164 1 12 GLY H 1 13 VAL H 2.552 . 3.366 2.628 2.449 2.802 . 0 0 "[ . 1 . 2]" 1
165 1 12 GLY HA2 1 13 VAL H 3.080 . 4.266 3.356 3.033 3.506 . 0 0 "[ . 1 . 2]" 1
166 1 12 GLY HA3 1 13 VAL H 2.985 . 4.099 3.213 2.995 3.480 . 0 0 "[ . 1 . 2]" 1
167 1 13 VAL H 1 13 VAL HB 2.452 . 3.203 2.885 2.612 3.235 0.032 3 0 "[ . 1 . 2]" 1
168 1 13 VAL H 1 13 VAL MG1 2.354 . 3.047 2.503 1.986 3.837 0.790 16 4 "[ . * 1 - *+ 2]" 1
169 1 13 VAL H 1 14 ARG H 3.262 . 4.592 4.464 4.367 4.537 . 0 0 "[ . 1 . 2]" 1
170 1 13 VAL HA 1 13 VAL QG 2.125 . 2.689 2.249 2.131 2.319 . 0 0 "[ . 1 . 2]" 1
171 1 13 VAL HA 1 14 ARG H 1.890 . 2.337 2.177 2.109 2.255 . 0 0 "[ . 1 . 2]" 1
172 1 13 VAL HA 1 14 ARG HA 3.215 . 4.507 4.347 4.312 4.383 . 0 0 "[ . 1 . 2]" 1
173 1 13 VAL HB 1 13 VAL QG 1.992 . 2.488 1.892 1.889 1.897 . 0 0 "[ . 1 . 2]" 1
174 1 13 VAL HB 1 14 ARG H 2.900 . 3.951 4.033 3.985 4.129 0.178 16 0 "[ . 1 . 2]" 1
175 1 13 VAL MG2 1 14 ARG H 2.452 . 3.203 2.640 2.081 4.117 0.914 16 4 "[ . * 1 - *+ 2]" 1
176 1 14 ARG H 1 14 ARG HA 2.675 . 3.569 2.898 2.868 2.924 . 0 0 "[ . 1 . 2]" 1
177 1 14 ARG H 1 14 ARG HB2 2.413 . 3.141 2.706 2.542 2.947 . 0 0 "[ . 1 . 2]" 1
178 1 14 ARG H 1 14 ARG HB3 2.291 . 2.947 2.446 2.369 2.584 . 0 0 "[ . 1 . 2]" 1
179 1 14 ARG H 1 14 ARG QD 3.194 . 4.469 4.494 4.331 4.650 0.181 16 0 "[ . 1 . 2]" 1
180 1 14 ARG H 1 14 ARG HG2 3.332 . 4.720 4.383 4.273 4.485 . 0 0 "[ . 1 . 2]" 1
181 1 14 ARG H 1 15 VAL H 3.452 . 4.941 4.233 4.061 4.404 . 0 0 "[ . 1 . 2]" 1
182 1 14 ARG HA 1 14 ARG HB2 2.450 . 3.200 2.456 2.397 2.531 . 0 0 "[ . 1 . 2]" 1
183 1 14 ARG HA 1 14 ARG QD 3.229 . 4.532 4.034 3.955 4.277 . 0 0 "[ . 1 . 2]" 1
184 1 14 ARG HA 1 14 ARG HG2 2.763 . 3.717 3.124 2.939 3.286 . 0 0 "[ . 1 . 2]" 1
185 1 14 ARG HA 1 14 ARG HG3 2.397 . 3.115 2.620 2.494 2.735 . 0 0 "[ . 1 . 2]" 1
186 1 14 ARG HA 1 15 VAL H 1.971 . 2.457 2.179 2.124 2.231 . 0 0 "[ . 1 . 2]" 1
187 1 14 ARG HB2 1 14 ARG QD 2.494 . 3.271 2.416 2.297 2.945 . 0 0 "[ . 1 . 2]" 1
188 1 14 ARG HB2 1 14 ARG HG3 2.559 . 3.378 2.430 2.381 2.483 . 0 0 "[ . 1 . 2]" 1
189 1 14 ARG HB2 1 15 VAL H 3.515 . 5.059 4.454 4.287 4.564 . 0 0 "[ . 1 . 2]" 1
190 1 14 ARG HB3 1 14 ARG QD 2.557 . 3.374 2.505 2.288 2.912 . 0 0 "[ . 1 . 2]" 1
191 1 14 ARG HB3 1 14 ARG HE 3.245 . 4.561 3.587 1.972 4.650 0.089 7 0 "[ . 1 . 2]" 1
192 1 14 ARG HB3 1 14 ARG HG2 2.422 . 3.155 2.452 2.396 2.510 . 0 0 "[ . 1 . 2]" 1
193 1 14 ARG HB3 1 15 VAL H 3.547 . 5.120 4.413 4.347 4.480 . 0 0 "[ . 1 . 2]" 1
194 1 14 ARG QD 1 14 ARG HG3 2.574 . 3.402 2.276 2.162 2.393 . 0 0 "[ . 1 . 2]" 1
195 1 14 ARG HE 1 14 ARG HG2 3.421 . 4.884 2.722 2.450 3.768 . 0 0 "[ . 1 . 2]" 1
196 1 14 ARG HE 1 14 ARG HG3 3.185 . 4.453 3.125 2.379 3.706 . 0 0 "[ . 1 . 2]" 1
197 1 14 ARG HG2 1 15 VAL H 3.230 . 4.534 3.754 3.518 4.111 . 0 0 "[ . 1 . 2]" 1
198 1 15 VAL H 1 15 VAL HB 2.560 . 3.379 2.927 2.670 3.615 0.236 4 0 "[ . 1 . 2]" 1
199 1 15 VAL H 1 15 VAL QG 2.540 . 3.347 2.009 1.833 2.131 . 0 0 "[ . 1 . 2]" 1
200 1 15 VAL H 1 16 CYS H 3.462 . 4.960 4.437 4.267 4.561 . 0 0 "[ . 1 . 2]" 1
201 1 15 VAL HA 1 15 VAL QG 2.389 . 3.103 2.291 2.113 2.340 . 0 0 "[ . 1 . 2]" 1
202 1 15 VAL HA 1 16 CYS H 1.911 . 2.368 2.163 2.110 2.257 . 0 0 "[ . 1 . 2]" 1
203 1 15 VAL HA 1 16 CYS HB2 3.388 . 4.823 4.494 4.073 4.647 . 0 0 "[ . 1 . 2]" 1
204 1 15 VAL HB 1 16 CYS H 3.367 . 4.784 4.128 2.974 4.265 . 0 0 "[ . 1 . 2]" 1
205 1 15 VAL QG 1 16 CYS H 2.721 . 3.646 2.648 2.325 3.385 . 0 0 "[ . 1 . 2]" 1
206 1 15 VAL QG 1 16 CYS HA 3.447 . 4.932 3.540 3.260 4.030 . 0 0 "[ . 1 . 2]" 1
207 1 16 CYS H 1 16 CYS HB2 2.396 . 3.114 2.564 2.285 2.831 . 0 0 "[ . 1 . 2]" 1
208 1 16 CYS H 1 16 CYS HB3 2.840 . 3.848 3.597 3.012 3.775 . 0 0 "[ . 1 . 2]" 1
209 1 16 CYS H 1 17 HIS H 4.516 . 7.065 4.433 4.377 4.520 . 0 0 "[ . 1 . 2]" 1
210 1 16 CYS HA 1 16 CYS HB3 2.399 . 3.118 2.545 2.432 2.969 . 0 0 "[ . 1 . 2]" 1
211 1 16 CYS HA 1 17 HIS H 2.082 . 2.624 2.158 2.123 2.228 . 0 0 "[ . 1 . 2]" 1
212 1 16 CYS HB2 1 17 HIS H 2.957 . 4.050 4.104 3.984 4.178 0.128 16 0 "[ . 1 . 2]" 1
213 1 16 CYS HB3 1 17 HIS H 2.625 . 3.486 3.176 3.011 3.531 0.045 6 0 "[ . 1 . 2]" 1
214 1 17 HIS H 1 17 HIS HB2 2.838 . 3.845 3.877 3.795 3.943 0.098 17 0 "[ . 1 . 2]" 1
215 1 17 HIS H 1 17 HIS HB3 2.846 . 3.858 3.470 3.304 3.639 . 0 0 "[ . 1 . 2]" 1
216 1 17 HIS HA 1 18 ARG H 3.072 . 4.252 2.324 2.215 2.363 . 0 0 "[ . 1 . 2]" 1
217 1 17 HIS HB2 1 18 ARG H 2.633 . 3.500 2.469 2.403 2.821 . 0 0 "[ . 1 . 2]" 1
218 1 17 HIS HB3 1 18 ARG H 2.565 . 3.387 3.660 3.586 3.725 0.338 17 0 "[ . 1 . 2]" 1
219 1 18 ARG H 1 18 ARG QD 3.127 . 4.349 3.518 1.984 4.379 0.030 7 0 "[ . 1 . 2]" 1
220 1 18 ARG H 1 18 ARG HG2 2.331 . 3.010 2.386 1.795 3.211 0.201 10 0 "[ . 1 . 2]" 1
221 1 18 ARG HA 1 19 ARG H 1.990 . 2.485 2.158 2.109 2.277 . 0 0 "[ . 1 . 2]" 1
222 1 18 ARG HB3 1 18 ARG HE 3.541 . 5.108 3.833 2.012 4.658 . 0 0 "[ . 1 . 2]" 1
223 1 18 ARG HE 1 18 ARG HG2 3.174 . 4.433 2.767 2.462 3.618 . 0 0 "[ . 1 . 2]" 1
224 1 19 ARG H 1 19 ARG HB3 2.151 . 2.729 2.525 2.311 2.739 0.010 3 0 "[ . 1 . 2]" 1
225 1 19 ARG H 1 19 ARG QD 3.379 . 4.806 4.332 2.279 4.692 . 0 0 "[ . 1 . 2]" 1
226 1 19 ARG H 1 20 ALA H 4.521 . 7.076 4.493 4.324 4.631 . 0 0 "[ . 1 . 2]" 1
227 1 19 ARG HA 1 19 ARG QD 3.294 . 4.650 3.346 2.003 4.219 . 0 0 "[ . 1 . 2]" 1
228 1 19 ARG HA 1 19 ARG HG3 2.690 . 3.595 2.897 2.507 4.222 0.627 10 1 "[ . + . 2]" 1
229 1 19 ARG HA 1 20 ALA H 2.084 . 2.627 2.155 2.102 2.305 . 0 0 "[ . 1 . 2]" 1
230 1 19 ARG HA 1 20 ALA MB 3.259 . 4.587 4.033 3.881 4.264 . 0 0 "[ . 1 . 2]" 1
231 1 19 ARG HB3 1 19 ARG QD 2.935 . 4.012 2.741 2.259 3.478 . 0 0 "[ . 1 . 2]" 1
232 1 19 ARG HB3 1 20 ALA H 3.018 . 4.156 4.120 3.684 4.295 0.139 17 0 "[ . 1 . 2]" 1
233 1 19 ARG HE 1 19 ARG HG3 3.303 . 4.667 2.696 2.420 3.630 . 0 0 "[ . 1 . 2]" 1
234 1 19 ARG HG2 1 20 ALA H 3.187 . 4.457 3.630 2.163 4.519 0.062 5 0 "[ . 1 . 2]" 1
235 1 19 ARG HG3 1 20 ALA H 3.120 . 4.337 3.259 2.562 4.528 0.191 3 0 "[ . 1 . 2]" 1
236 1 20 ALA H 1 20 ALA MB 2.461 . 3.218 2.568 2.278 2.953 . 0 0 "[ . 1 . 2]" 1
237 1 20 ALA H 1 21 ASN H 2.767 . 3.724 3.080 1.978 3.889 0.165 3 0 "[ . 1 . 2]" 1
238 1 20 ALA HA 1 21 ASN H 2.371 . 3.074 2.644 2.171 3.149 0.075 3 0 "[ . 1 . 2]" 1
239 1 20 ALA MB 1 21 ASN H 3.289 . 4.641 3.538 1.801 3.721 0.136 3 0 "[ . 1 . 2]" 1
240 1 21 ASN H 1 21 ASN QB 3.075 . 4.257 2.722 2.295 3.323 . 0 0 "[ . 1 . 2]" 1
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