NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629993 |
5wow   |
30324 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wow
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 291
_Distance_constraint_stats_list.Viol_count 255
_Distance_constraint_stats_list.Viol_total 198.955
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0390
_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 2 GLY 0.247 0.074 12 0 "[ . 1 . 2]"
1 3 VAL 0.854 0.132 19 0 "[ . 1 . 2]"
1 4 CYS 0.176 0.122 6 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ILE 0.236 0.087 13 0 "[ . 1 . 2]"
1 8 LEU 0.184 0.066 10 0 "[ . 1 . 2]"
1 9 GLN 0.503 0.087 13 0 "[ . 1 . 2]"
1 10 ARG 1.560 0.131 16 0 "[ . 1 . 2]"
1 11 CYS 1.450 0.131 16 0 "[ . 1 . 2]"
1 12 ARG 0.889 0.101 1 0 "[ . 1 . 2]"
1 13 ARG 2.012 0.101 1 0 "[ . 1 . 2]"
1 14 ASP 1.132 0.090 5 0 "[ . 1 . 2]"
1 15 SER 0.134 0.037 3 0 "[ . 1 . 2]"
1 16 ASP 0.157 0.081 14 0 "[ . 1 . 2]"
1 17 CYS 0.374 0.091 17 0 "[ . 1 . 2]"
1 18 PRO 0.390 0.062 8 0 "[ . 1 . 2]"
1 19 GLY 0.843 0.062 8 0 "[ . 1 . 2]"
1 20 ALA 0.247 0.074 12 0 "[ . 1 . 2]"
1 21 CYS 0.644 0.091 17 0 "[ . 1 . 2]"
1 22 ILE 0.122 0.058 16 0 "[ . 1 . 2]"
1 23 CYS 0.711 0.089 15 0 "[ . 1 . 2]"
1 24 ARG 0.199 0.054 20 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 TYR 0.019 0.019 16 0 "[ . 1 . 2]"
1 29 CYS 1.035 0.151 13 0 "[ . 1 . 2]"
1 30 GLY 1.137 0.089 15 0 "[ . 1 . 2]"
1 31 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PRO 0.806 0.151 13 0 "[ . 1 . 2]"
1 33 TYR 0.832 0.115 13 0 "[ . 1 . 2]"
1 34 ASP 0.717 0.115 13 0 "[ . 1 . 2]"
1 35 VAL 0.251 0.052 20 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 TYR 0.209 0.092 8 0 "[ . 1 . 2]"
1 39 ALA 0.209 0.092 8 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 19 GLY H 1 19 GLY HA2 2.870 . 2.870 2.336 2.285 2.428 . 0 0 "[ . 1 . 2]" 1
2 1 38 TYR H 1 38 TYR HB2 3.360 . 3.360 2.960 2.474 3.353 . 0 0 "[ . 1 . 2]" 1
3 1 38 TYR HA 1 39 ALA H 3.240 . 3.240 2.332 2.061 3.332 0.092 8 0 "[ . 1 . 2]" 1
4 1 37 ASP H 1 37 ASP HB2 3.920 . 3.920 3.654 3.586 3.722 . 0 0 "[ . 1 . 2]" 1
5 1 37 ASP H 1 37 ASP HB3 3.920 . 3.920 2.681 2.505 2.816 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL H 1 3 VAL HB 3.480 . 3.480 3.110 2.584 3.612 0.132 19 0 "[ . 1 . 2]" 1
7 1 4 CYS H 1 4 CYS HB2 4.010 . 4.010 2.529 2.394 2.767 . 0 0 "[ . 1 . 2]" 1
8 1 4 CYS H 1 4 CYS HB3 4.010 . 4.010 3.557 2.499 3.830 . 0 0 "[ . 1 . 2]" 1
9 1 3 VAL HB 1 4 CYS H 4.320 . 4.320 3.577 2.434 4.351 0.031 13 0 "[ . 1 . 2]" 1
10 1 35 VAL H 1 35 VAL HB 3.700 . 3.700 3.267 2.500 3.752 0.052 20 0 "[ . 1 . 2]" 1
11 1 33 TYR H 1 33 TYR HB2 3.980 . 3.980 2.638 2.179 3.562 . 0 0 "[ . 1 . 2]" 1
12 1 33 TYR H 1 33 TYR HB3 3.980 . 3.980 2.779 2.284 3.618 . 0 0 "[ . 1 . 2]" 1
13 1 29 CYS H 1 29 CYS HB3 3.830 . 3.830 3.592 3.507 3.660 . 0 0 "[ . 1 . 2]" 1
14 1 29 CYS H 1 29 CYS HB2 3.480 . 3.480 2.421 2.207 2.582 . 0 0 "[ . 1 . 2]" 1
15 1 29 CYS HA 1 30 GLY H 3.050 . 3.050 2.398 2.108 2.576 . 0 0 "[ . 1 . 2]" 1
16 1 21 CYS H 1 21 CYS HB2 3.920 . 3.920 2.492 2.365 2.708 . 0 0 "[ . 1 . 2]" 1
17 1 13 ARG H 1 13 ARG HB2 4.140 . 4.140 3.954 3.898 4.059 . 0 0 "[ . 1 . 2]" 1
18 1 13 ARG H 1 13 ARG HB3 4.010 . 4.010 3.540 3.424 3.659 . 0 0 "[ . 1 . 2]" 1
19 1 17 CYS H 1 17 CYS HB2 3.270 . 3.270 2.533 2.420 2.729 . 0 0 "[ . 1 . 2]" 1
20 1 17 CYS H 1 17 CYS HB3 3.890 . 3.890 3.636 3.560 3.774 . 0 0 "[ . 1 . 2]" 1
21 1 16 ASP H 1 16 ASP HB2 3.360 . 3.360 2.621 2.110 2.781 . 0 0 "[ . 1 . 2]" 1
22 1 16 ASP H 1 16 ASP HB3 3.360 . 3.360 2.453 2.289 3.432 0.072 14 0 "[ . 1 . 2]" 1
23 1 15 SER H 1 15 SER HB2 3.670 . 3.670 2.511 2.404 2.623 . 0 0 "[ . 1 . 2]" 1
24 1 15 SER H 1 15 SER HB3 3.670 . 3.670 3.083 2.480 3.558 . 0 0 "[ . 1 . 2]" 1
25 1 14 ASP H 1 14 ASP HB2 3.830 . 3.830 2.959 2.393 3.722 . 0 0 "[ . 1 . 2]" 1
26 1 14 ASP H 1 14 ASP HB3 3.830 . 3.830 3.071 2.436 3.688 . 0 0 "[ . 1 . 2]" 1
27 1 11 CYS HB2 1 12 ARG H 3.730 . 3.730 3.096 2.449 3.302 . 0 0 "[ . 1 . 2]" 1
28 1 11 CYS HA 1 12 ARG H 3.140 . 3.140 2.124 2.028 2.321 . 0 0 "[ . 1 . 2]" 1
29 1 11 CYS H 1 11 CYS HB3 3.920 . 3.920 3.183 2.907 3.348 . 0 0 "[ . 1 . 2]" 1
30 1 9 GLN HA 1 10 ARG H 2.800 . 2.800 2.262 2.135 2.459 . 0 0 "[ . 1 . 2]" 1
31 1 26 ASN H 1 26 ASN HB3 3.730 . 3.730 2.609 2.516 2.715 . 0 0 "[ . 1 . 2]" 1
32 1 24 ARG HA 1 25 GLY H 3.300 . 3.300 2.367 2.271 2.479 . 0 0 "[ . 1 . 2]" 1
33 1 24 ARG H 1 24 ARG HB2 3.860 . 3.860 2.545 2.347 2.779 . 0 0 "[ . 1 . 2]" 1
34 1 24 ARG H 1 24 ARG HB3 3.860 . 3.860 3.690 3.584 3.777 . 0 0 "[ . 1 . 2]" 1
35 1 23 CYS HA 1 24 ARG H 3.080 . 3.080 2.223 2.117 2.326 . 0 0 "[ . 1 . 2]" 1
36 1 23 CYS H 1 23 CYS HB2 3.670 . 3.670 2.742 2.616 2.869 . 0 0 "[ . 1 . 2]" 1
37 1 23 CYS H 1 23 CYS HB3 3.670 . 3.670 2.468 2.373 2.695 . 0 0 "[ . 1 . 2]" 1
38 1 9 GLN H 1 9 GLN HB2 4.010 . 4.010 3.084 2.513 3.839 . 0 0 "[ . 1 . 2]" 1
39 1 9 GLN H 1 9 GLN HB3 4.010 . 4.010 2.828 2.289 3.717 . 0 0 "[ . 1 . 2]" 1
40 1 6 LYS H 1 6 LYS HB2 3.950 . 3.950 2.632 2.323 3.681 . 0 0 "[ . 1 . 2]" 1
41 1 6 LYS H 1 6 LYS HB3 3.950 . 3.950 3.399 2.438 3.664 . 0 0 "[ . 1 . 2]" 1
42 1 7 ILE HB 1 8 LEU H 3.950 . 3.950 2.801 1.828 3.970 0.020 1 0 "[ . 1 . 2]" 1
43 1 19 GLY H 1 19 GLY HA3 2.870 . 2.870 2.890 2.824 2.921 0.051 6 0 "[ . 1 . 2]" 1
44 1 24 ARG H 1 30 GLY H 4.760 . 4.760 4.504 3.901 4.800 0.040 5 0 "[ . 1 . 2]" 1
45 1 14 ASP H 1 15 SER H 3.860 . 3.860 2.625 2.426 2.925 . 0 0 "[ . 1 . 2]" 1
46 1 13 ARG HA 1 14 ASP H 3.110 . 3.110 2.607 2.510 2.705 . 0 0 "[ . 1 . 2]" 1
47 1 14 ASP HB2 1 15 SER H 4.070 . 4.070 3.278 2.419 3.866 . 0 0 "[ . 1 . 2]" 1
48 1 14 ASP HB3 1 15 SER H 4.070 . 4.070 3.533 2.345 4.056 . 0 0 "[ . 1 . 2]" 1
49 1 13 ARG HB2 1 14 ASP H 3.700 . 3.700 2.046 1.877 2.117 . 0 0 "[ . 1 . 2]" 1
50 1 13 ARG HB3 1 14 ASP H 3.480 . 3.480 3.524 3.408 3.570 0.090 5 0 "[ . 1 . 2]" 1
51 1 12 ARG H 1 13 ARG H 2.990 . 2.990 2.099 1.785 2.267 . 0 0 "[ . 1 . 2]" 1
52 1 12 ARG H 1 16 ASP HB2 4.070 . 4.070 3.379 2.873 3.850 . 0 0 "[ . 1 . 2]" 1
53 1 12 ARG H 1 16 ASP HB3 4.070 . 4.070 2.745 2.312 3.324 . 0 0 "[ . 1 . 2]" 1
54 1 28 TYR H 1 29 CYS H 5.130 . 5.130 4.421 4.320 4.488 . 0 0 "[ . 1 . 2]" 1
55 1 24 ARG HB2 1 25 GLY H 4.010 . 4.010 3.624 3.361 3.797 . 0 0 "[ . 1 . 2]" 1
56 1 24 ARG HB3 1 25 GLY H 4.010 . 4.010 2.459 2.221 2.655 . 0 0 "[ . 1 . 2]" 1
57 1 25 GLY H 1 26 ASN H 3.950 . 3.950 2.705 2.596 2.816 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HA 1 9 GLN H 3.300 . 3.300 2.178 1.980 2.405 . 0 0 "[ . 1 . 2]" 1
59 1 22 ILE HB 1 23 CYS H 3.110 . 3.110 2.330 1.978 2.913 . 0 0 "[ . 1 . 2]" 1
60 1 22 ILE HA 1 23 CYS H 3.300 . 3.300 2.457 2.227 2.602 . 0 0 "[ . 1 . 2]" 1
61 1 14 ASP HA 1 23 CYS H 3.610 . 3.610 2.695 2.280 3.114 . 0 0 "[ . 1 . 2]" 1
62 1 34 ASP H 1 35 VAL H 3.890 . 3.890 2.653 2.486 3.010 . 0 0 "[ . 1 . 2]" 1
63 1 33 TYR H 1 34 ASP H 4.010 . 4.010 2.670 2.222 3.091 . 0 0 "[ . 1 . 2]" 1
64 1 10 ARG HB2 1 11 CYS H 3.790 . 3.790 3.523 2.367 3.921 0.131 16 0 "[ . 1 . 2]" 1
65 1 10 ARG HB3 1 11 CYS H 3.790 . 3.790 3.199 2.279 3.846 0.056 18 0 "[ . 1 . 2]" 1
66 1 10 ARG HA 1 11 CYS H 2.900 . 2.900 2.374 2.151 2.560 . 0 0 "[ . 1 . 2]" 1
67 1 11 CYS H 1 28 TYR HA 3.760 . 3.760 2.808 2.305 3.311 . 0 0 "[ . 1 . 2]" 1
68 1 26 ASN H 1 27 GLY H 3.520 . 3.520 2.562 2.440 2.694 . 0 0 "[ . 1 . 2]" 1
69 1 27 GLY H 1 28 TYR H 3.390 . 3.390 2.231 2.103 2.386 . 0 0 "[ . 1 . 2]" 1
70 1 15 SER H 1 16 ASP H 3.700 . 3.700 2.619 2.521 2.703 . 0 0 "[ . 1 . 2]" 1
71 1 24 ARG H 1 29 CYS HA 4.070 . 4.070 3.031 2.830 3.421 . 0 0 "[ . 1 . 2]" 1
72 1 13 ARG H 1 16 ASP HB2 3.790 . 3.790 2.749 2.312 3.061 . 0 0 "[ . 1 . 2]" 1
73 1 13 ARG H 1 16 ASP HB3 3.790 . 3.790 2.248 1.834 3.871 0.081 14 0 "[ . 1 . 2]" 1
74 1 14 ASP HA 1 17 CYS H 4.450 . 4.450 3.633 3.460 3.859 . 0 0 "[ . 1 . 2]" 1
75 1 14 ASP HA 1 16 ASP H 4.290 . 4.290 3.661 3.478 3.925 . 0 0 "[ . 1 . 2]" 1
76 1 16 ASP H 1 17 CYS H 3.240 . 3.240 2.346 2.217 2.461 . 0 0 "[ . 1 . 2]" 1
77 1 24 ARG HA 1 26 ASN H 4.540 . 4.540 4.206 4.039 4.396 . 0 0 "[ . 1 . 2]" 1
78 1 24 ARG HB2 1 26 ASN H 4.110 . 4.110 3.222 2.771 3.488 . 0 0 "[ . 1 . 2]" 1
79 1 24 ARG HB3 1 26 ASN H 4.110 . 4.110 2.883 2.648 3.120 . 0 0 "[ . 1 . 2]" 1
80 1 34 ASP HB3 1 35 VAL H 4.880 . 4.880 4.306 3.863 4.538 . 0 0 "[ . 1 . 2]" 1
81 1 34 ASP HB2 1 35 VAL H 4.880 . 4.880 4.241 3.740 4.410 . 0 0 "[ . 1 . 2]" 1
82 1 38 TYR H 1 38 TYR HB3 3.360 . 3.360 2.631 2.262 2.853 . 0 0 "[ . 1 . 2]" 1
83 1 10 ARG HA 1 28 TYR HA 3.580 . 3.580 1.958 1.790 2.430 . 0 0 "[ . 1 . 2]" 1
84 1 29 CYS HB3 1 30 GLY H 3.890 . 3.890 2.356 1.962 3.068 . 0 0 "[ . 1 . 2]" 1
85 1 37 ASP H 1 38 TYR H 4.170 . 4.170 2.490 2.362 2.738 . 0 0 "[ . 1 . 2]" 1
86 1 33 TYR HB3 1 34 ASP H 4.040 . 4.040 3.454 2.593 4.084 0.044 15 0 "[ . 1 . 2]" 1
87 1 36 PRO HB2 1 37 ASP H 4.600 . 4.600 3.472 2.669 3.840 . 0 0 "[ . 1 . 2]" 1
88 1 36 PRO HB3 1 37 ASP H 4.600 . 4.600 4.310 3.993 4.470 . 0 0 "[ . 1 . 2]" 1
89 1 32 PRO HB2 1 33 TYR H 4.450 . 4.450 2.771 2.096 4.256 . 0 0 "[ . 1 . 2]" 1
90 1 32 PRO HB3 1 33 TYR H 4.450 . 4.450 3.036 2.424 4.495 0.045 6 0 "[ . 1 . 2]" 1
91 1 7 ILE H 1 7 ILE HB 3.670 . 3.670 3.166 2.294 3.706 0.036 13 0 "[ . 1 . 2]" 1
92 1 17 CYS HB3 1 21 CYS H 4.720 . 4.720 4.470 4.133 4.731 0.011 4 0 "[ . 1 . 2]" 1
93 1 17 CYS HB2 1 21 CYS H 4.850 . 4.850 4.527 4.051 4.849 . 0 0 "[ . 1 . 2]" 1
94 1 21 CYS HA 1 30 GLY H 4.910 . 4.910 3.798 2.841 4.432 . 0 0 "[ . 1 . 2]" 1
95 1 14 ASP H 1 23 CYS H 5.310 . 5.310 4.710 3.804 5.318 0.008 5 0 "[ . 1 . 2]" 1
96 1 14 ASP H 1 16 ASP H 5.500 . 5.500 3.874 3.676 4.269 . 0 0 "[ . 1 . 2]" 1
97 1 8 LEU H 1 9 GLN H 5.190 . 5.190 4.143 3.143 4.612 . 0 0 "[ . 1 . 2]" 1
98 1 16 ASP H 1 17 CYS HB2 4.790 . 4.790 4.609 4.440 4.793 0.003 7 0 "[ . 1 . 2]" 1
99 1 14 ASP HA 1 22 ILE HA 4.040 . 4.040 3.292 2.181 4.098 0.058 16 0 "[ . 1 . 2]" 1
100 1 26 ASN HB2 1 27 GLY H 5.500 . 5.500 4.214 4.121 4.290 . 0 0 "[ . 1 . 2]" 1
101 1 11 CYS H 1 12 ARG H 5.500 . 5.500 4.312 4.232 4.480 . 0 0 "[ . 1 . 2]" 1
102 1 12 ARG H 1 16 ASP H 5.500 . 5.500 4.919 4.477 5.252 . 0 0 "[ . 1 . 2]" 1
103 1 3 VAL H 1 4 CYS H 4.690 . 4.690 4.192 2.011 4.565 . 0 0 "[ . 1 . 2]" 1
104 1 10 ARG H 1 28 TYR HA 5.250 . 5.250 4.573 4.309 4.736 . 0 0 "[ . 1 . 2]" 1
105 1 16 ASP H 1 17 CYS HA 5.500 . 5.500 4.996 4.900 5.116 . 0 0 "[ . 1 . 2]" 1
106 1 17 CYS HA 1 21 CYS HB3 4.790 . 4.790 4.651 4.158 4.881 0.091 17 0 "[ . 1 . 2]" 1
107 1 21 CYS HB3 1 22 ILE H 3.550 . 3.550 3.266 2.891 3.562 0.012 6 0 "[ . 1 . 2]" 1
108 1 33 TYR HB2 1 34 ASP H 4.040 . 4.040 3.818 2.966 4.102 0.062 12 0 "[ . 1 . 2]" 1
109 1 3 VAL HA 1 4 CYS H 3.210 . 3.210 2.236 2.055 3.332 0.122 6 0 "[ . 1 . 2]" 1
110 1 15 SER HA 1 17 CYS H 3.980 . 3.980 3.698 3.476 3.924 . 0 0 "[ . 1 . 2]" 1
111 1 23 CYS HA 1 30 GLY H 4.320 . 4.320 3.713 3.144 4.123 . 0 0 "[ . 1 . 2]" 1
112 1 23 CYS H 1 30 GLY H 4.940 . 4.940 4.899 4.660 5.029 0.089 15 0 "[ . 1 . 2]" 1
113 1 11 CYS HA 1 13 ARG H 3.830 . 3.830 3.559 3.319 3.836 0.006 2 0 "[ . 1 . 2]" 1
114 1 21 CYS HA 1 22 ILE H 3.240 . 3.240 2.179 2.082 2.258 . 0 0 "[ . 1 . 2]" 1
115 1 28 TYR HA 1 29 CYS H 3.080 . 3.080 2.360 2.190 2.527 . 0 0 "[ . 1 . 2]" 1
116 1 18 PRO HA 1 19 GLY H 2.930 . 2.930 2.152 2.044 2.328 . 0 0 "[ . 1 . 2]" 1
117 1 8 LEU H 1 8 LEU HG 5.190 . 5.190 3.520 2.050 4.886 . 0 0 "[ . 1 . 2]" 1
118 1 24 ARG H 1 24 ARG HG2 5.070 . 5.070 2.949 2.418 3.972 . 0 0 "[ . 1 . 2]" 1
119 1 24 ARG H 1 24 ARG HG3 5.070 . 5.070 3.952 2.772 4.414 . 0 0 "[ . 1 . 2]" 1
120 1 12 ARG HB3 1 12 ARG HE 5.500 . 5.500 3.551 1.931 4.717 . 0 0 "[ . 1 . 2]" 1
121 1 12 ARG HB2 1 12 ARG HE 5.500 . 5.500 3.514 1.792 4.544 . 0 0 "[ . 1 . 2]" 1
122 1 24 ARG HB3 1 24 ARG HE 5.500 . 5.500 3.165 1.975 4.608 . 0 0 "[ . 1 . 2]" 1
123 1 24 ARG HB2 1 24 ARG HE 5.500 . 5.500 3.842 2.103 5.021 . 0 0 "[ . 1 . 2]" 1
124 1 22 ILE H 1 22 ILE HG12 5.040 . 5.040 2.148 1.851 3.212 . 0 0 "[ . 1 . 2]" 1
125 1 22 ILE H 1 22 ILE HG13 5.040 . 5.040 2.960 2.710 4.065 . 0 0 "[ . 1 . 2]" 1
126 1 21 CYS HB2 1 30 GLY H 4.790 . 4.790 4.595 4.098 4.850 0.060 16 0 "[ . 1 . 2]" 1
127 1 21 CYS HB3 1 30 GLY H 5.500 . 5.500 3.113 2.392 3.770 . 0 0 "[ . 1 . 2]" 1
128 1 24 ARG HG2 1 30 GLY H 5.500 . 5.500 3.668 2.725 4.604 . 0 0 "[ . 1 . 2]" 1
129 1 24 ARG HG3 1 30 GLY H 5.500 . 5.500 4.560 3.005 5.529 0.029 16 0 "[ . 1 . 2]" 1
130 1 22 ILE HG12 1 30 GLY H 5.500 . 5.500 4.060 3.352 4.609 . 0 0 "[ . 1 . 2]" 1
131 1 22 ILE HG13 1 30 GLY H 5.500 . 5.500 3.852 2.862 5.435 . 0 0 "[ . 1 . 2]" 1
132 1 14 ASP H 1 23 CYS HB3 5.500 . 5.500 3.864 3.323 4.247 . 0 0 "[ . 1 . 2]" 1
133 1 14 ASP H 1 23 CYS HB2 5.500 . 5.500 3.794 3.154 4.760 . 0 0 "[ . 1 . 2]" 1
134 1 28 TYR QD 1 29 CYS H 7.630 . 7.630 3.529 3.126 3.993 . 0 0 "[ . 1 . 2]" 1
135 1 24 ARG HG3 1 25 GLY H 5.500 . 5.500 4.795 4.531 5.008 . 0 0 "[ . 1 . 2]" 1
136 1 9 GLN HG3 1 10 ARG H 5.500 . 5.500 3.341 2.721 5.019 . 0 0 "[ . 1 . 2]" 1
137 1 9 GLN HG2 1 10 ARG H 5.500 . 5.500 3.136 2.088 5.076 . 0 0 "[ . 1 . 2]" 1
138 1 9 GLN H 1 28 TYR QD 7.630 . 7.630 3.510 2.454 4.545 . 0 0 "[ . 1 . 2]" 1
139 1 10 ARG H 1 28 TYR QE 7.630 . 7.630 4.516 3.681 6.392 . 0 0 "[ . 1 . 2]" 1
140 1 22 ILE HG13 1 23 CYS H 5.500 . 5.500 3.662 3.096 4.262 . 0 0 "[ . 1 . 2]" 1
141 1 13 ARG HG2 1 16 ASP H 5.500 . 5.500 3.586 3.221 4.242 . 0 0 "[ . 1 . 2]" 1
142 1 13 ARG HG3 1 16 ASP H 5.500 . 5.500 2.320 1.852 2.990 . 0 0 "[ . 1 . 2]" 1
143 1 11 CYS HB2 1 16 ASP H 5.500 . 5.500 4.762 3.841 5.141 . 0 0 "[ . 1 . 2]" 1
144 1 10 ARG HA 1 28 TYR QD 7.630 . 7.630 3.008 2.175 4.166 . 0 0 "[ . 1 . 2]" 1
145 1 14 ASP HA 1 23 CYS HB3 5.040 . 5.040 3.163 2.322 4.287 . 0 0 "[ . 1 . 2]" 1
146 1 35 VAL HB 1 36 PRO HD2 5.500 . 5.500 4.130 2.306 5.443 . 0 0 "[ . 1 . 2]" 1
147 1 35 VAL HB 1 36 PRO HD3 5.500 . 5.500 4.425 3.827 5.007 . 0 0 "[ . 1 . 2]" 1
148 1 13 ARG HB3 1 13 ARG HE 5.500 . 5.500 3.222 1.802 4.459 . 0 0 "[ . 1 . 2]" 1
149 1 13 ARG HB2 1 13 ARG HE 5.500 . 5.500 3.410 1.980 4.512 . 0 0 "[ . 1 . 2]" 1
150 1 22 ILE HG12 1 23 CYS H 5.500 . 5.500 4.573 3.409 5.003 . 0 0 "[ . 1 . 2]" 1
151 1 13 ARG HG3 1 14 ASP H 5.500 . 5.500 3.315 3.144 3.504 . 0 0 "[ . 1 . 2]" 1
152 1 24 ARG HG2 1 25 GLY H 5.500 . 5.500 4.748 3.930 5.038 . 0 0 "[ . 1 . 2]" 1
153 1 14 ASP HA 1 23 CYS HB2 5.040 . 5.040 2.450 1.951 3.400 . 0 0 "[ . 1 . 2]" 1
154 1 38 TYR QD 1 39 ALA H 7.630 . 7.630 3.474 2.870 4.273 . 0 0 "[ . 1 . 2]" 1
155 1 11 CYS H 1 28 TYR QD 7.630 . 7.630 4.867 4.267 5.355 . 0 0 "[ . 1 . 2]" 1
156 1 8 LEU HG 1 28 TYR QE 7.630 . 7.630 4.557 2.479 6.788 . 0 0 "[ . 1 . 2]" 1
157 1 13 ARG HG2 1 14 ASP H 5.500 . 5.500 4.397 4.278 4.489 . 0 0 "[ . 1 . 2]" 1
158 1 33 TYR QD 1 34 ASP H 7.630 . 7.630 4.012 2.923 4.889 . 0 0 "[ . 1 . 2]" 1
159 1 9 GLN H 1 29 CYS HB3 5.500 . 5.500 5.146 4.183 5.580 0.080 7 0 "[ . 1 . 2]" 1
160 1 9 GLN H 1 29 CYS HB2 5.500 . 5.500 3.444 2.493 4.032 . 0 0 "[ . 1 . 2]" 1
161 1 35 VAL HB 1 38 TYR QD 7.630 . 7.630 5.356 4.053 7.013 . 0 0 "[ . 1 . 2]" 1
162 1 8 LEU HA 1 28 TYR QD 7.630 . 7.630 4.185 3.230 5.392 . 0 0 "[ . 1 . 2]" 1
163 1 9 GLN HA 1 28 TYR QD 7.630 . 7.630 3.916 2.786 5.698 . 0 0 "[ . 1 . 2]" 1
164 1 8 LEU HA 1 28 TYR QE 7.630 . 7.630 5.432 3.427 6.947 . 0 0 "[ . 1 . 2]" 1
165 1 10 ARG HA 1 28 TYR QE 7.630 . 7.630 4.245 3.817 5.358 . 0 0 "[ . 1 . 2]" 1
166 1 9 GLN HA 1 28 TYR QE 7.630 . 7.630 4.563 3.502 6.352 . 0 0 "[ . 1 . 2]" 1
167 1 12 ARG H 1 12 ARG HE 5.500 . 5.500 4.406 2.644 5.501 0.001 12 0 "[ . 1 . 2]" 1
168 1 35 VAL H 1 36 PRO HD2 5.500 . 5.500 4.960 4.489 5.466 . 0 0 "[ . 1 . 2]" 1
169 1 35 VAL H 1 36 PRO HD3 5.500 . 5.500 4.111 3.301 5.159 . 0 0 "[ . 1 . 2]" 1
170 1 10 ARG H 1 28 TYR QD 7.630 . 7.630 3.960 3.076 5.711 . 0 0 "[ . 1 . 2]" 1
171 1 18 PRO HG3 1 19 GLY H 5.500 . 5.500 5.299 4.853 5.562 0.062 8 0 "[ . 1 . 2]" 1
172 1 18 PRO HG2 1 19 GLY H 5.500 . 5.500 5.114 4.686 5.514 0.014 16 0 "[ . 1 . 2]" 1
173 1 7 ILE MG 1 8 LEU H 6.430 . 6.430 3.241 1.881 3.787 . 0 0 "[ . 1 . 2]" 1
174 1 22 ILE MG 1 30 GLY H 6.520 . 6.520 5.045 4.642 5.261 . 0 0 "[ . 1 . 2]" 1
175 1 22 ILE MD 1 30 GLY H 6.520 . 6.520 4.966 3.021 5.592 . 0 0 "[ . 1 . 2]" 1
176 1 8 LEU MD1 1 9 GLN H 6.520 . 6.520 4.050 2.255 5.363 . 0 0 "[ . 1 . 2]" 1
177 1 8 LEU MD2 1 9 GLN H 6.520 . 6.520 4.729 3.298 5.569 . 0 0 "[ . 1 . 2]" 1
178 1 7 ILE MG 1 9 GLN H 6.520 . 6.520 5.652 4.215 6.607 0.087 13 0 "[ . 1 . 2]" 1
179 1 22 ILE MD 1 23 CYS H 6.520 . 6.520 4.204 3.661 4.875 . 0 0 "[ . 1 . 2]" 1
180 1 22 ILE MG 1 23 CYS H 6.150 . 6.150 3.603 3.465 3.814 . 0 0 "[ . 1 . 2]" 1
181 1 20 ALA MB 1 21 CYS H 6.270 . 6.270 3.513 3.341 3.564 . 0 0 "[ . 1 . 2]" 1
182 1 35 VAL MG2 1 36 PRO HD2 6.520 . 6.520 4.297 2.514 5.143 . 0 0 "[ . 1 . 2]" 1
183 1 35 VAL MG2 1 36 PRO HD3 6.520 . 6.520 4.383 3.528 4.825 . 0 0 "[ . 1 . 2]" 1
184 1 35 VAL MG1 1 37 ASP H 6.520 . 6.520 4.025 2.536 4.971 . 0 0 "[ . 1 . 2]" 1
185 1 35 VAL MG2 1 37 ASP H 6.520 . 6.520 4.002 2.439 4.985 . 0 0 "[ . 1 . 2]" 1
186 1 22 ILE MD 1 24 ARG H 6.520 . 6.520 5.748 4.981 6.317 . 0 0 "[ . 1 . 2]" 1
187 1 38 TYR QD 1 39 ALA MB 8.650 . 8.650 4.486 2.749 5.061 . 0 0 "[ . 1 . 2]" 1
188 1 33 TYR QD 1 35 VAL MG1 8.650 . 8.650 6.845 5.425 7.585 . 0 0 "[ . 1 . 2]" 1
189 1 33 TYR QD 1 35 VAL MG2 8.650 . 8.650 6.218 5.244 7.539 . 0 0 "[ . 1 . 2]" 1
190 1 35 VAL MG1 1 38 TYR QD 8.650 . 8.650 4.657 2.462 6.975 . 0 0 "[ . 1 . 2]" 1
191 1 35 VAL MG2 1 38 TYR QD 8.650 . 8.650 4.174 2.295 5.790 . 0 0 "[ . 1 . 2]" 1
192 1 8 LEU MD2 1 28 TYR QD 8.650 . 8.650 4.241 2.916 5.941 . 0 0 "[ . 1 . 2]" 1
193 1 8 LEU MD1 1 28 TYR QD 8.650 . 8.650 3.592 2.562 5.457 . 0 0 "[ . 1 . 2]" 1
194 1 38 TYR H 1 39 ALA MB 6.520 . 6.520 4.779 3.915 5.728 . 0 0 "[ . 1 . 2]" 1
195 1 35 VAL MG1 1 38 TYR H 6.520 . 6.520 3.992 2.190 5.418 . 0 0 "[ . 1 . 2]" 1
196 1 35 VAL MG2 1 38 TYR H 6.520 . 6.520 3.611 2.102 5.287 . 0 0 "[ . 1 . 2]" 1
197 1 8 LEU MD2 1 28 TYR QE 8.650 . 8.650 4.180 3.098 5.789 . 0 0 "[ . 1 . 2]" 1
198 1 8 LEU MD1 1 28 TYR QE 8.650 . 8.650 3.650 1.936 5.435 . 0 0 "[ . 1 . 2]" 1
199 1 22 ILE MD 1 24 ARG HE 6.520 . 6.520 4.221 2.277 6.526 0.006 8 0 "[ . 1 . 2]" 1
200 1 35 VAL MG1 1 36 PRO HD2 6.520 . 6.520 3.876 3.033 4.730 . 0 0 "[ . 1 . 2]" 1
201 1 35 VAL MG1 1 36 PRO HD3 6.520 . 6.520 4.100 3.708 4.772 . 0 0 "[ . 1 . 2]" 1
202 1 38 TYR QE 1 39 ALA MB 8.650 . 8.650 5.138 3.160 5.867 . 0 0 "[ . 1 . 2]" 1
203 1 2 GLY H 1 20 ALA MB 6.520 . 6.520 5.741 3.710 6.594 0.074 12 0 "[ . 1 . 2]" 1
204 1 3 VAL H 1 20 ALA MB 6.520 . 6.520 4.630 2.296 6.322 . 0 0 "[ . 1 . 2]" 1
205 1 2 GLY QA 1 3 VAL H 3.090 . 3.090 2.378 2.099 2.573 . 0 0 "[ . 1 . 2]" 1
206 1 3 VAL QG 1 4 CYS H 6.300 . 6.300 2.935 2.114 3.338 . 0 0 "[ . 1 . 2]" 1
207 1 3 VAL QG 1 4 CYS HA 6.420 . 6.420 3.832 3.491 4.193 . 0 0 "[ . 1 . 2]" 1
208 1 4 CYS HA 1 5 PRO QG 5.110 . 5.110 3.880 3.766 4.071 . 0 0 "[ . 1 . 2]" 1
209 1 6 LYS H 1 6 LYS QB 3.380 . 3.380 2.451 2.169 2.922 . 0 0 "[ . 1 . 2]" 1
210 1 6 LYS QB 1 6 LYS QD 3.120 . 3.120 2.308 2.107 2.849 . 0 0 "[ . 1 . 2]" 1
211 1 7 ILE H 1 7 ILE QG 4.560 . 4.560 2.458 1.872 4.088 . 0 0 "[ . 1 . 2]" 1
212 1 7 ILE QG 1 8 LEU H 5.340 . 5.340 3.401 2.153 4.118 . 0 0 "[ . 1 . 2]" 1
213 1 8 LEU H 1 8 LEU QB 3.230 . 3.230 2.583 2.239 3.296 0.066 10 0 "[ . 1 . 2]" 1
214 1 8 LEU QB 1 9 GLN H 4.150 . 4.150 3.458 2.558 4.121 . 0 0 "[ . 1 . 2]" 1
215 1 8 LEU QB 1 28 TYR QD 7.310 . 7.310 3.572 2.226 5.458 . 0 0 "[ . 1 . 2]" 1
216 1 8 LEU QD 1 33 TYR QD 8.440 . 8.440 7.574 5.614 8.475 0.035 14 0 "[ . 1 . 2]" 1
217 1 9 GLN H 1 9 GLN QB 3.520 . 3.520 2.564 2.168 3.098 . 0 0 "[ . 1 . 2]" 1
218 1 9 GLN H 1 28 TYR QB 5.340 . 5.340 3.908 2.798 4.570 . 0 0 "[ . 1 . 2]" 1
219 1 9 GLN HA 1 10 ARG QB 4.470 . 4.470 4.304 3.968 4.495 0.025 8 0 "[ . 1 . 2]" 1
220 1 9 GLN QB 1 29 CYS H 5.340 . 5.340 3.988 3.366 4.930 . 0 0 "[ . 1 . 2]" 1
221 1 9 GLN QE 1 10 ARG H 5.340 . 5.340 4.551 3.659 5.363 0.023 7 0 "[ . 1 . 2]" 1
222 1 9 GLN QE 1 17 CYS HA 5.340 . 5.340 3.421 1.836 5.342 0.002 11 0 "[ . 1 . 2]" 1
223 1 10 ARG H 1 10 ARG QB 3.370 . 3.370 2.388 2.142 2.716 . 0 0 "[ . 1 . 2]" 1
224 1 10 ARG H 1 10 ARG QG 5.080 . 5.080 3.075 2.096 4.053 . 0 0 "[ . 1 . 2]" 1
225 1 10 ARG QB 1 11 CYS H 3.270 . 3.270 2.788 2.256 3.400 0.130 9 0 "[ . 1 . 2]" 1
226 1 10 ARG QB 1 28 TYR QE 7.320 . 7.320 4.036 2.840 5.089 . 0 0 "[ . 1 . 2]" 1
227 1 10 ARG QG 1 11 CYS H 5.340 . 5.340 3.219 2.042 4.146 . 0 0 "[ . 1 . 2]" 1
228 1 10 ARG QG 1 28 TYR QD 7.310 . 7.310 4.051 3.039 5.633 . 0 0 "[ . 1 . 2]" 1
229 1 10 ARG QG 1 28 TYR QE 7.320 . 7.320 3.995 2.632 5.811 . 0 0 "[ . 1 . 2]" 1
230 1 12 ARG H 1 12 ARG QB 3.490 . 3.490 2.573 2.170 3.113 . 0 0 "[ . 1 . 2]" 1
231 1 12 ARG H 1 12 ARG QG 4.820 . 4.820 2.893 1.820 4.001 . 0 0 "[ . 1 . 2]" 1
232 1 12 ARG H 1 16 ASP QB 3.510 . 3.510 2.605 2.269 2.894 . 0 0 "[ . 1 . 2]" 1
233 1 12 ARG QD 1 13 ARG H 4.240 . 4.240 4.126 3.125 4.341 0.101 1 0 "[ . 1 . 2]" 1
234 1 13 ARG H 1 13 ARG QG 4.420 . 4.420 2.659 2.495 2.915 . 0 0 "[ . 1 . 2]" 1
235 1 13 ARG H 1 16 ASP QB 3.270 . 3.270 2.078 1.801 2.627 . 0 0 "[ . 1 . 2]" 1
236 1 13 ARG H 1 23 CYS QB 5.340 . 5.340 3.919 3.244 4.785 . 0 0 "[ . 1 . 2]" 1
237 1 13 ARG HA 1 23 CYS QB 5.340 . 5.340 3.255 2.356 4.344 . 0 0 "[ . 1 . 2]" 1
238 1 13 ARG HB3 1 15 SER QB 5.340 . 5.340 5.167 4.905 5.367 0.027 13 0 "[ . 1 . 2]" 1
239 1 13 ARG QG 1 15 SER H 4.380 . 4.380 2.605 2.077 2.867 . 0 0 "[ . 1 . 2]" 1
240 1 13 ARG QG 1 16 ASP H 4.750 . 4.750 2.291 1.843 2.933 . 0 0 "[ . 1 . 2]" 1
241 1 14 ASP H 1 14 ASP QB 3.230 . 3.230 2.458 2.295 2.650 . 0 0 "[ . 1 . 2]" 1
242 1 14 ASP H 1 15 SER QB 5.340 . 5.340 4.511 4.186 4.967 . 0 0 "[ . 1 . 2]" 1
243 1 14 ASP HA 1 23 CYS QB 4.210 . 4.210 2.364 1.855 3.276 . 0 0 "[ . 1 . 2]" 1
244 1 14 ASP QB 1 15 SER H 3.440 . 3.440 2.901 2.321 3.477 0.037 3 0 "[ . 1 . 2]" 1
245 1 15 SER H 1 15 SER QB 3.060 . 3.060 2.374 2.202 2.551 . 0 0 "[ . 1 . 2]" 1
246 1 16 ASP H 1 16 ASP QB 2.940 . 2.940 2.212 2.092 2.287 . 0 0 "[ . 1 . 2]" 1
247 1 17 CYS HA 1 18 PRO QD 3.590 . 3.590 1.983 1.872 2.179 . 0 0 "[ . 1 . 2]" 1
248 1 18 PRO QB 1 19 GLY H 3.880 . 3.880 3.102 2.757 3.281 . 0 0 "[ . 1 . 2]" 1
249 1 18 PRO QG 1 19 GLY H 4.680 . 4.680 4.590 4.417 4.699 0.019 12 0 "[ . 1 . 2]" 1
250 1 19 GLY QA 1 20 ALA H 2.840 . 2.840 2.201 2.110 2.261 . 0 0 "[ . 1 . 2]" 1
251 1 19 GLY QA 1 20 ALA MB 6.290 . 6.290 3.760 3.712 3.806 . 0 0 "[ . 1 . 2]" 1
252 1 19 GLY QA 1 21 CYS H 3.880 . 3.880 3.189 3.056 3.365 . 0 0 "[ . 1 . 2]" 1
253 1 22 ILE H 1 22 ILE QG 4.300 . 4.300 2.099 1.822 3.097 . 0 0 "[ . 1 . 2]" 1
254 1 22 ILE HA 1 23 CYS QB 5.020 . 5.020 4.102 4.002 4.208 . 0 0 "[ . 1 . 2]" 1
255 1 22 ILE MD 1 24 ARG QG 5.890 . 5.890 3.979 2.569 4.943 . 0 0 "[ . 1 . 2]" 1
256 1 22 ILE MD 1 24 ARG QD 6.260 . 6.260 3.123 2.238 4.457 . 0 0 "[ . 1 . 2]" 1
257 1 23 CYS H 1 23 CYS QB 3.090 . 3.090 2.296 2.249 2.430 . 0 0 "[ . 1 . 2]" 1
258 1 24 ARG H 1 24 ARG QB 3.200 . 3.200 2.501 2.317 2.712 . 0 0 "[ . 1 . 2]" 1
259 1 24 ARG H 1 24 ARG QG 4.220 . 4.220 2.787 2.393 3.188 . 0 0 "[ . 1 . 2]" 1
260 1 24 ARG H 1 24 ARG QD 5.340 . 5.340 4.018 3.152 4.699 . 0 0 "[ . 1 . 2]" 1
261 1 24 ARG HA 1 24 ARG QD 5.050 . 5.050 2.477 1.852 4.069 . 0 0 "[ . 1 . 2]" 1
262 1 24 ARG HA 1 25 GLY QA 4.030 . 4.030 3.875 3.829 3.928 . 0 0 "[ . 1 . 2]" 1
263 1 24 ARG QB 1 25 GLY H 3.220 . 3.220 2.420 2.200 2.606 . 0 0 "[ . 1 . 2]" 1
264 1 24 ARG QB 1 26 ASN H 3.480 . 3.480 2.677 2.499 2.887 . 0 0 "[ . 1 . 2]" 1
265 1 24 ARG QB 1 27 GLY H 4.880 . 4.880 3.482 3.149 3.944 . 0 0 "[ . 1 . 2]" 1
266 1 24 ARG QB 1 28 TYR H 4.110 . 4.110 3.187 2.673 4.129 0.019 16 0 "[ . 1 . 2]" 1
267 1 24 ARG QB 1 30 GLY H 5.340 . 5.340 5.048 4.442 5.394 0.054 20 0 "[ . 1 . 2]" 1
268 1 26 ASN H 1 27 GLY QA 4.970 . 4.970 4.495 4.393 4.592 . 0 0 "[ . 1 . 2]" 1
269 1 27 GLY H 1 28 TYR QB 5.000 . 5.000 4.468 4.254 4.658 . 0 0 "[ . 1 . 2]" 1
270 1 27 GLY QA 1 28 TYR QD 7.310 . 7.310 3.828 3.044 4.350 . 0 0 "[ . 1 . 2]" 1
271 1 28 TYR H 1 28 TYR QB 3.450 . 3.450 2.480 2.342 2.639 . 0 0 "[ . 1 . 2]" 1
272 1 28 TYR QB 1 29 CYS H 4.090 . 4.090 2.361 2.105 2.650 . 0 0 "[ . 1 . 2]" 1
273 1 29 CYS H 1 32 PRO QD 5.350 . 5.350 5.374 5.129 5.501 0.151 13 0 "[ . 1 . 2]" 1
274 1 30 GLY QA 1 31 TYR H 3.090 . 3.090 2.237 2.081 2.467 . 0 0 "[ . 1 . 2]" 1
275 1 31 TYR H 1 31 TYR QB 3.470 . 3.470 2.471 2.337 2.588 . 0 0 "[ . 1 . 2]" 1
276 1 31 TYR QB 1 32 PRO QD 5.180 . 5.180 2.657 1.905 3.346 . 0 0 "[ . 1 . 2]" 1
277 1 32 PRO QB 1 33 TYR H 3.900 . 3.900 2.505 2.073 3.888 . 0 0 "[ . 1 . 2]" 1
278 1 32 PRO QD 1 33 TYR H 4.960 . 4.960 4.692 4.168 4.949 . 0 0 "[ . 1 . 2]" 1
279 1 33 TYR H 1 33 TYR QB 3.330 . 3.330 2.281 2.103 2.508 . 0 0 "[ . 1 . 2]" 1
280 1 33 TYR QB 1 34 ASP H 3.410 . 3.410 3.089 2.558 3.525 0.115 13 0 "[ . 1 . 2]" 1
281 1 34 ASP H 1 34 ASP QB 3.670 . 3.670 2.609 2.490 2.728 . 0 0 "[ . 1 . 2]" 1
282 1 34 ASP H 1 35 VAL QG 6.420 . 6.420 3.713 3.489 4.151 . 0 0 "[ . 1 . 2]" 1
283 1 34 ASP HA 1 35 VAL QG 6.420 . 6.420 4.430 4.164 4.798 . 0 0 "[ . 1 . 2]" 1
284 1 34 ASP QB 1 35 VAL H 4.230 . 4.230 3.805 3.384 3.982 . 0 0 "[ . 1 . 2]" 1
285 1 35 VAL HA 1 36 PRO QD 3.580 . 3.580 1.991 1.856 2.155 . 0 0 "[ . 1 . 2]" 1
286 1 35 VAL HB 1 36 PRO QD 4.710 . 4.710 3.712 2.289 4.458 . 0 0 "[ . 1 . 2]" 1
287 1 35 VAL HB 1 38 TYR QB 5.340 . 5.340 3.767 2.375 5.250 . 0 0 "[ . 1 . 2]" 1
288 1 35 VAL QG 1 36 PRO QD 5.010 . 5.010 3.142 2.444 3.522 . 0 0 "[ . 1 . 2]" 1
289 1 36 PRO QB 1 37 ASP H 3.980 . 3.980 3.325 2.631 3.614 . 0 0 "[ . 1 . 2]" 1
290 1 36 PRO QB 1 38 TYR H 5.080 . 5.080 4.734 4.446 4.936 . 0 0 "[ . 1 . 2]" 1
291 1 38 TYR QB 1 39 ALA H 3.880 . 3.880 3.571 2.943 3.900 0.020 10 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 10
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 63.411
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0272
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0159
_Distance_constraint_stats_list.Viol_average_violations_only 0.0428
_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 4 CYS 0.398 0.093 14 0 "[ . 1 . 2]"
1 9 GLN 0.101 0.059 17 0 "[ . 1 . 2]"
1 14 ASP 0.553 0.056 7 0 "[ . 1 . 2]"
1 17 CYS 0.553 0.056 7 0 "[ . 1 . 2]"
1 19 GLY 1.583 0.121 7 0 "[ . 1 . 2]"
1 21 CYS 1.583 0.121 7 0 "[ . 1 . 2]"
1 24 ARG 0.536 0.052 14 0 "[ . 1 . 2]"
1 27 GLY 0.346 0.052 14 0 "[ . 1 . 2]"
1 28 TYR 0.190 0.047 8 0 "[ . 1 . 2]"
1 29 CYS 0.101 0.059 17 0 "[ . 1 . 2]"
1 31 TYR 0.398 0.093 14 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 4 CYS H 1 31 TYR O 2.000 . 2.000 1.920 1.724 2.093 0.093 14 0 "[ . 1 . 2]" 2
2 1 14 ASP O 1 17 CYS H 2.000 . 2.000 2.028 2.006 2.056 0.056 7 0 "[ . 1 . 2]" 2
3 1 14 ASP O 1 17 CYS N 3.000 . 3.000 2.959 2.881 2.989 . 0 0 "[ . 1 . 2]" 2
4 1 19 GLY O 1 21 CYS H 2.000 . 2.000 2.079 2.056 2.121 0.121 7 0 "[ . 1 . 2]" 2
5 1 19 GLY O 1 21 CYS N 3.000 . 3.000 2.864 2.811 2.903 . 0 0 "[ . 1 . 2]" 2
6 1 24 ARG H 1 28 TYR O 2.000 . 2.000 1.895 1.712 2.047 0.047 8 0 "[ . 1 . 2]" 2
7 1 24 ARG N 1 28 TYR O 3.000 . 3.000 2.809 2.676 2.968 . 0 0 "[ . 1 . 2]" 2
8 1 24 ARG O 1 27 GLY H 2.000 . 2.000 2.001 1.880 2.052 0.052 14 0 "[ . 1 . 2]" 2
9 1 24 ARG O 1 27 GLY N 3.000 . 3.000 2.935 2.828 2.996 . 0 0 "[ . 1 . 2]" 2
10 1 9 GLN O 1 29 CYS H 2.000 . 2.000 1.900 1.760 2.059 0.059 17 0 "[ . 1 . 2]" 2
stop_
save_
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