NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629974 |
5wov   |
30323 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wov
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 271
_Distance_constraint_stats_list.Viol_count 339
_Distance_constraint_stats_list.Viol_total 310.006
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0147
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0457
_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 0.039 0.014 10 0 "[ . 1 . 2]"
1 3 VAL 1.330 0.132 13 0 "[ . 1 . 2]"
1 4 CYS 1.277 0.114 7 0 "[ . 1 . 2]"
1 5 PRO 0.063 0.029 19 0 "[ . 1 . 2]"
1 6 LYS 0.115 0.031 5 0 "[ . 1 . 2]"
1 7 ILE 1.905 0.192 12 0 "[ . 1 . 2]"
1 8 LEU 3.248 0.192 12 0 "[ . 1 . 2]"
1 9 GLN 1.450 0.175 5 0 "[ . 1 . 2]"
1 10 ARG 1.315 0.091 5 0 "[ . 1 . 2]"
1 11 CYS 2.652 0.130 7 0 "[ . 1 . 2]"
1 12 ARG 2.648 0.130 7 0 "[ . 1 . 2]"
1 13 ARG 2.234 0.117 10 0 "[ . 1 . 2]"
1 14 ASP 1.725 0.116 16 0 "[ . 1 . 2]"
1 15 SER 0.022 0.015 4 0 "[ . 1 . 2]"
1 16 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.137 0.051 17 0 "[ . 1 . 2]"
1 18 PRO 0.428 0.049 7 0 "[ . 1 . 2]"
1 19 GLY 0.228 0.108 11 0 "[ . 1 . 2]"
1 20 ALA 0.214 0.108 11 0 "[ . 1 . 2]"
1 21 CYS 1.281 0.075 19 0 "[ . 1 . 2]"
1 22 ILE 1.505 0.093 20 0 "[ . 1 . 2]"
1 23 CYS 0.375 0.069 2 0 "[ . 1 . 2]"
1 24 ARG 0.417 0.101 9 0 "[ . 1 . 2]"
1 25 GLY 0.194 0.018 6 0 "[ . 1 . 2]"
1 26 ASN 0.004 0.004 20 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 TYR 0.346 0.101 9 0 "[ . 1 . 2]"
1 29 CYS 0.328 0.037 5 0 "[ . 1 . 2]"
1 30 GLY 1.054 0.075 19 0 "[ . 1 . 2]"
1 31 SER 0.650 0.089 5 0 "[ . 1 . 2]"
1 32 GLY 1.252 0.093 20 0 "[ . 1 . 2]"
1 33 SER 0.053 0.041 17 0 "[ . 1 . 2]"
1 34 ASP 0.068 0.028 6 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 12 ARG H 1 12 ARG HB2 4.170 . 4.170 3.052 2.449 3.788 . 0 0 "[ . 1 . 2]" 1
2 1 12 ARG H 1 12 ARG HB3 4.170 . 4.170 3.107 2.331 3.834 . 0 0 "[ . 1 . 2]" 1
3 1 13 ARG H 1 13 ARG HB3 3.950 . 3.950 3.529 3.327 3.676 . 0 0 "[ . 1 . 2]" 1
4 1 13 ARG HA 1 14 ASP H 2.990 . 2.990 2.509 2.381 2.608 . 0 0 "[ . 1 . 2]" 1
5 1 14 ASP H 1 14 ASP HB2 3.760 . 3.760 2.891 2.457 3.728 . 0 0 "[ . 1 . 2]" 1
6 1 14 ASP H 1 14 ASP HB3 3.760 . 3.760 3.040 2.429 3.710 . 0 0 "[ . 1 . 2]" 1
7 1 15 SER H 1 15 SER HB2 3.670 . 3.670 3.456 3.351 3.547 . 0 0 "[ . 1 . 2]" 1
8 1 15 SER H 1 15 SER HB3 3.140 . 3.140 2.720 2.630 2.829 . 0 0 "[ . 1 . 2]" 1
9 1 16 ASP H 1 16 ASP HB2 3.020 . 3.020 2.730 2.586 2.872 . 0 0 "[ . 1 . 2]" 1
10 1 16 ASP H 1 16 ASP HB3 3.020 . 3.020 2.395 2.281 2.640 . 0 0 "[ . 1 . 2]" 1
11 1 17 CYS H 1 17 CYS HB2 3.790 . 3.790 2.354 2.271 2.426 . 0 0 "[ . 1 . 2]" 1
12 1 17 CYS H 1 17 CYS HB3 3.790 . 3.790 3.570 3.523 3.599 . 0 0 "[ . 1 . 2]" 1
13 1 29 CYS H 1 29 CYS HB2 3.240 . 3.240 2.465 2.367 2.577 . 0 0 "[ . 1 . 2]" 1
14 1 29 CYS H 1 29 CYS HB3 3.760 . 3.760 3.572 3.530 3.644 . 0 0 "[ . 1 . 2]" 1
15 1 28 TYR H 1 28 TYR HB2 4.070 . 4.070 2.619 2.430 2.707 . 0 0 "[ . 1 . 2]" 1
16 1 28 TYR H 1 28 TYR HB3 4.070 . 4.070 3.742 3.605 3.804 . 0 0 "[ . 1 . 2]" 1
17 1 26 ASN H 1 26 ASN HB2 4.140 . 4.140 3.647 3.605 3.683 . 0 0 "[ . 1 . 2]" 1
18 1 26 ASN H 1 26 ASN HB3 3.610 . 3.610 2.632 2.538 2.839 . 0 0 "[ . 1 . 2]" 1
19 1 25 GLY H 1 25 GLY HA2 2.800 . 2.800 2.809 2.788 2.818 0.018 6 0 "[ . 1 . 2]" 1
20 1 24 ARG H 1 24 ARG HB2 3.210 . 3.210 2.560 2.326 2.692 . 0 0 "[ . 1 . 2]" 1
21 1 23 CYS H 1 23 CYS HB2 3.520 . 3.520 2.701 2.576 2.779 . 0 0 "[ . 1 . 2]" 1
22 1 23 CYS H 1 23 CYS HB3 3.520 . 3.520 2.487 2.442 2.553 . 0 0 "[ . 1 . 2]" 1
23 1 21 CYS H 1 21 CYS HB2 3.330 . 3.330 2.373 2.250 2.542 . 0 0 "[ . 1 . 2]" 1
24 1 21 CYS H 1 21 CYS HB3 3.920 . 3.920 3.543 3.509 3.585 . 0 0 "[ . 1 . 2]" 1
25 1 11 CYS H 1 11 CYS HB3 3.950 . 3.950 3.304 3.160 3.504 . 0 0 "[ . 1 . 2]" 1
26 1 3 VAL H 1 3 VAL HB 3.450 . 3.450 2.778 2.513 3.582 0.132 13 0 "[ . 1 . 2]" 1
27 1 3 VAL HA 1 4 CYS H 2.870 . 2.870 2.326 2.036 2.984 0.114 7 0 "[ . 1 . 2]" 1
28 1 7 ILE H 1 7 ILE HB 3.890 . 3.890 3.337 2.516 3.749 . 0 0 "[ . 1 . 2]" 1
29 1 7 ILE HA 1 8 LEU H 2.900 . 2.900 2.869 2.123 3.092 0.192 12 0 "[ . 1 . 2]" 1
30 1 8 LEU H 1 8 LEU HB2 3.790 . 3.790 3.086 2.404 3.893 0.103 19 0 "[ . 1 . 2]" 1
31 1 8 LEU H 1 8 LEU HB3 3.790 . 3.790 3.277 2.804 3.655 . 0 0 "[ . 1 . 2]" 1
32 1 34 ASP H 1 34 ASP HB2 3.980 . 3.980 2.793 2.425 3.405 . 0 0 "[ . 1 . 2]" 1
33 1 34 ASP H 1 34 ASP HB3 3.980 . 3.980 2.560 2.365 2.803 . 0 0 "[ . 1 . 2]" 1
34 1 33 SER H 1 33 SER HB2 3.050 . 3.050 2.752 2.388 3.091 0.041 17 0 "[ . 1 . 2]" 1
35 1 33 SER H 1 33 SER HB3 3.050 . 3.050 2.553 2.378 2.780 . 0 0 "[ . 1 . 2]" 1
36 1 31 SER H 1 31 SER HB2 3.330 . 3.330 2.631 2.316 3.361 0.031 10 0 "[ . 1 . 2]" 1
37 1 31 SER H 1 31 SER HB3 3.330 . 3.330 3.006 2.476 3.419 0.089 5 0 "[ . 1 . 2]" 1
38 1 29 CYS HA 1 30 GLY H 2.900 . 2.900 2.081 2.034 2.111 . 0 0 "[ . 1 . 2]" 1
39 1 29 CYS HB3 1 30 GLY H 3.760 . 3.760 3.548 3.286 3.782 0.022 1 0 "[ . 1 . 2]" 1
40 1 28 TYR HA 1 29 CYS H 2.870 . 2.870 2.257 2.202 2.329 . 0 0 "[ . 1 . 2]" 1
41 1 24 ARG HA 1 25 GLY H 3.140 . 3.140 2.457 2.300 2.549 . 0 0 "[ . 1 . 2]" 1
42 1 24 ARG H 1 24 ARG HB3 3.890 . 3.890 3.700 3.567 3.785 . 0 0 "[ . 1 . 2]" 1
43 1 23 CYS HA 1 24 ARG H 2.900 . 2.900 2.198 2.136 2.252 . 0 0 "[ . 1 . 2]" 1
44 1 22 ILE HA 1 23 CYS H 3.170 . 3.170 2.330 2.216 2.450 . 0 0 "[ . 1 . 2]" 1
45 1 21 CYS HA 1 22 ILE H 3.110 . 3.110 2.066 2.001 2.163 . 0 0 "[ . 1 . 2]" 1
46 1 10 ARG H 1 10 ARG HB2 3.520 . 3.520 3.304 2.330 3.611 0.091 5 0 "[ . 1 . 2]" 1
47 1 10 ARG H 1 10 ARG HB3 3.520 . 3.520 2.798 2.461 3.576 0.056 12 0 "[ . 1 . 2]" 1
48 1 11 CYS HA 1 12 ARG H 2.990 . 2.990 2.055 1.953 2.224 . 0 0 "[ . 1 . 2]" 1
49 1 9 GLN HA 1 10 ARG H 2.770 . 2.770 2.321 2.151 2.675 . 0 0 "[ . 1 . 2]" 1
50 1 9 GLN HB2 1 10 ARG H 4.450 . 4.450 3.681 2.297 4.255 . 0 0 "[ . 1 . 2]" 1
51 1 9 GLN HB3 1 10 ARG H 4.450 . 4.450 3.826 2.847 4.114 . 0 0 "[ . 1 . 2]" 1
52 1 23 CYS HA 1 30 GLY H 4.200 . 4.200 3.309 3.021 3.478 . 0 0 "[ . 1 . 2]" 1
53 1 21 CYS HA 1 30 GLY H 4.790 . 4.790 4.799 4.606 4.865 0.075 19 0 "[ . 1 . 2]" 1
54 1 22 ILE H 1 30 GLY H 3.480 . 3.480 3.422 3.282 3.496 0.016 1 0 "[ . 1 . 2]" 1
55 1 24 ARG H 1 30 GLY H 4.450 . 4.450 3.522 3.162 3.982 . 0 0 "[ . 1 . 2]" 1
56 1 11 CYS HB3 1 12 ARG H 3.580 . 3.580 3.678 3.643 3.710 0.130 7 0 "[ . 1 . 2]" 1
57 1 12 ARG H 1 13 ARG H 2.800 . 2.800 2.118 1.843 2.425 . 0 0 "[ . 1 . 2]" 1
58 1 13 ARG HB2 1 14 ASP H 3.640 . 3.640 2.062 1.933 2.233 . 0 0 "[ . 1 . 2]" 1
59 1 13 ARG HB3 1 14 ASP H 3.390 . 3.390 3.474 3.431 3.506 0.116 16 0 "[ . 1 . 2]" 1
60 1 14 ASP H 1 15 SER H 3.610 . 3.610 2.783 2.561 3.206 . 0 0 "[ . 1 . 2]" 1
61 1 21 CYS HB2 1 22 ILE H 4.200 . 4.200 4.148 4.097 4.209 0.009 4 0 "[ . 1 . 2]" 1
62 1 21 CYS HB3 1 22 ILE H 3.550 . 3.550 3.102 2.939 3.332 . 0 0 "[ . 1 . 2]" 1
63 1 21 CYS H 1 22 ILE H 4.940 . 4.940 4.495 4.449 4.568 . 0 0 "[ . 1 . 2]" 1
64 1 32 GLY H 1 33 SER H 4.350 . 4.350 2.680 2.426 2.885 . 0 0 "[ . 1 . 2]" 1
65 1 22 ILE HB 1 23 CYS H 2.990 . 2.990 2.598 2.368 2.823 . 0 0 "[ . 1 . 2]" 1
66 1 24 ARG HB3 1 25 GLY H 3.170 . 3.170 2.272 2.078 2.515 . 0 0 "[ . 1 . 2]" 1
67 1 24 ARG HB2 1 25 GLY H 3.920 . 3.920 3.441 3.194 3.780 . 0 0 "[ . 1 . 2]" 1
68 1 25 GLY H 1 26 ASN HB3 5.220 . 5.220 4.992 4.820 5.224 0.004 20 0 "[ . 1 . 2]" 1
69 1 25 GLY H 1 26 ASN H 3.730 . 3.730 2.638 2.526 2.719 . 0 0 "[ . 1 . 2]" 1
70 1 3 VAL HB 1 4 CYS H 4.260 . 4.260 4.181 3.670 4.326 0.066 2 0 "[ . 1 . 2]" 1
71 1 7 ILE H 1 8 LEU H 4.480 . 4.480 3.108 1.979 4.540 0.060 15 0 "[ . 1 . 2]" 1
72 1 11 CYS H 1 28 TYR HA 3.610 . 3.610 2.770 2.480 3.050 . 0 0 "[ . 1 . 2]" 1
73 1 27 GLY H 1 28 TYR H 3.240 . 3.240 2.271 2.177 2.346 . 0 0 "[ . 1 . 2]" 1
74 1 26 ASN H 1 27 GLY H 3.420 . 3.420 2.524 2.424 2.706 . 0 0 "[ . 1 . 2]" 1
75 1 20 ALA H 1 21 CYS H 3.730 . 3.730 2.463 2.334 2.570 . 0 0 "[ . 1 . 2]" 1
76 1 10 ARG HA 1 11 CYS H 2.740 . 2.740 2.391 2.272 2.570 . 0 0 "[ . 1 . 2]" 1
77 1 10 ARG HB3 1 11 CYS H 3.920 . 3.920 3.659 2.541 3.955 0.035 9 0 "[ . 1 . 2]" 1
78 1 10 ARG HB2 1 11 CYS H 3.920 . 3.920 2.900 2.299 3.953 0.033 2 0 "[ . 1 . 2]" 1
79 1 15 SER H 1 16 ASP H 3.550 . 3.550 2.651 2.587 2.780 . 0 0 "[ . 1 . 2]" 1
80 1 14 ASP HB3 1 15 SER H 4.040 . 4.040 3.392 2.494 3.923 . 0 0 "[ . 1 . 2]" 1
81 1 14 ASP HB2 1 15 SER H 4.040 . 4.040 3.314 2.568 3.936 . 0 0 "[ . 1 . 2]" 1
82 1 13 ARG HB2 1 15 SER H 4.010 . 4.010 3.221 2.795 3.746 . 0 0 "[ . 1 . 2]" 1
83 1 24 ARG H 1 29 CYS HA 3.860 . 3.860 3.457 3.184 3.741 . 0 0 "[ . 1 . 2]" 1
84 1 24 ARG H 1 28 TYR H 4.320 . 4.320 3.229 2.933 3.824 . 0 0 "[ . 1 . 2]" 1
85 1 16 ASP H 1 17 CYS H 3.080 . 3.080 2.280 2.223 2.381 . 0 0 "[ . 1 . 2]" 1
86 1 24 ARG HB2 1 26 ASN H 3.950 . 3.950 3.005 2.702 3.338 . 0 0 "[ . 1 . 2]" 1
87 1 24 ARG HB3 1 26 ASN H 3.700 . 3.700 2.846 2.276 3.107 . 0 0 "[ . 1 . 2]" 1
88 1 24 ARG HB2 1 28 TYR H 4.070 . 4.070 3.076 2.549 3.378 . 0 0 "[ . 1 . 2]" 1
89 1 19 GLY HA3 1 20 ALA H 3.330 . 3.330 2.148 2.092 2.626 . 0 0 "[ . 1 . 2]" 1
90 1 19 GLY HA2 1 20 ALA H 3.330 . 3.330 3.211 3.020 3.438 0.108 11 0 "[ . 1 . 2]" 1
91 1 26 ASN HB2 1 27 GLY H 5.160 . 5.160 4.203 4.096 4.302 . 0 0 "[ . 1 . 2]" 1
92 1 12 ARG H 1 13 ARG HA 5.280 . 5.280 4.627 4.411 4.780 . 0 0 "[ . 1 . 2]" 1
93 1 22 ILE H 1 29 CYS HA 4.970 . 4.970 4.173 3.788 4.514 . 0 0 "[ . 1 . 2]" 1
94 1 23 CYS HA 1 29 CYS H 5.130 . 5.130 4.621 4.459 4.849 . 0 0 "[ . 1 . 2]" 1
95 1 10 ARG HA 1 29 CYS H 3.980 . 3.980 3.297 2.988 3.648 . 0 0 "[ . 1 . 2]" 1
96 1 8 LEU H 1 9 GLN HA 4.600 . 4.600 4.628 4.202 4.775 0.175 5 0 "[ . 1 . 2]" 1
97 1 14 ASP HA 1 23 CYS H 3.420 . 3.420 2.560 2.283 2.997 . 0 0 "[ . 1 . 2]" 1
98 1 24 ARG HB3 1 27 GLY H 5.040 . 5.040 4.337 3.700 4.618 . 0 0 "[ . 1 . 2]" 1
99 1 24 ARG HB2 1 27 GLY H 4.790 . 4.790 3.544 3.213 3.802 . 0 0 "[ . 1 . 2]" 1
100 1 22 ILE HA 1 30 GLY H 5.410 . 5.410 4.925 4.796 5.109 . 0 0 "[ . 1 . 2]" 1
101 1 14 ASP H 1 16 ASP H 5.130 . 5.130 3.938 3.762 4.156 . 0 0 "[ . 1 . 2]" 1
102 1 14 ASP HA 1 17 CYS H 4.540 . 4.540 3.625 3.234 3.998 . 0 0 "[ . 1 . 2]" 1
103 1 15 SER HA 1 17 CYS H 4.110 . 4.110 3.633 3.523 3.813 . 0 0 "[ . 1 . 2]" 1
104 1 17 CYS H 1 21 CYS HB2 5.410 . 5.410 5.272 4.946 5.461 0.051 17 0 "[ . 1 . 2]" 1
105 1 4 CYS HA 1 21 CYS H 4.790 . 4.790 4.580 4.285 4.864 0.074 3 0 "[ . 1 . 2]" 1
106 1 24 ARG HA 1 26 ASN H 4.820 . 4.820 4.227 3.990 4.366 . 0 0 "[ . 1 . 2]" 1
107 1 13 ARG HB2 1 16 ASP H 5.070 . 5.070 4.142 3.703 4.576 . 0 0 "[ . 1 . 2]" 1
108 1 15 SER HB3 1 16 ASP H 4.970 . 4.970 4.393 4.340 4.485 . 0 0 "[ . 1 . 2]" 1
109 1 24 ARG HB3 1 28 TYR H 4.910 . 4.910 4.590 3.813 4.919 0.009 18 0 "[ . 1 . 2]" 1
110 1 25 GLY H 1 25 GLY HA3 2.800 . 2.800 2.274 2.261 2.295 . 0 0 "[ . 1 . 2]" 1
111 1 29 CYS H 1 30 GLY H 4.570 . 4.570 4.336 4.139 4.457 . 0 0 "[ . 1 . 2]" 1
112 1 14 ASP HA 1 16 ASP H 4.200 . 4.200 3.717 3.471 3.946 . 0 0 "[ . 1 . 2]" 1
113 1 30 GLY H 1 31 SER H 4.510 . 4.510 2.769 2.533 3.137 . 0 0 "[ . 1 . 2]" 1
114 1 21 CYS HA 1 32 GLY H 4.880 . 4.880 3.689 2.399 4.566 . 0 0 "[ . 1 . 2]" 1
115 1 18 PRO HB3 1 19 GLY H 4.140 . 4.140 3.840 3.214 4.129 . 0 0 "[ . 1 . 2]" 1
116 1 18 PRO HB2 1 19 GLY H 4.140 . 4.140 3.264 2.566 3.818 . 0 0 "[ . 1 . 2]" 1
117 1 18 PRO HA 1 19 GLY H 2.900 . 2.900 2.198 2.052 2.456 . 0 0 "[ . 1 . 2]" 1
118 1 2 GLY H 1 3 VAL H 5.000 . 5.000 3.720 1.894 4.548 . 0 0 "[ . 1 . 2]" 1
119 1 12 ARG H 1 16 ASP HB3 3.700 . 3.700 2.480 2.059 2.691 . 0 0 "[ . 1 . 2]" 1
120 1 12 ARG H 1 16 ASP HB2 3.700 . 3.700 3.357 2.789 3.671 . 0 0 "[ . 1 . 2]" 1
121 1 14 ASP HA 1 22 ILE HA 4.200 . 4.200 3.415 2.130 4.227 0.027 17 0 "[ . 1 . 2]" 1
122 1 17 CYS HA 1 21 CYS HB3 4.570 . 4.570 4.306 3.985 4.588 0.018 5 0 "[ . 1 . 2]" 1
123 1 12 ARG H 1 12 ARG HG2 4.910 . 4.910 3.533 1.964 4.722 . 0 0 "[ . 1 . 2]" 1
124 1 12 ARG H 1 12 ARG HG3 4.910 . 4.910 3.682 2.406 4.819 . 0 0 "[ . 1 . 2]" 1
125 1 13 ARG HB3 1 13 ARG HE 5.500 . 5.500 3.466 1.799 4.459 . 0 0 "[ . 1 . 2]" 1
126 1 13 ARG HB2 1 13 ARG HE 5.500 . 5.500 3.212 1.972 4.528 . 0 0 "[ . 1 . 2]" 1
127 1 4 CYS HA 1 5 PRO HD3 3.950 . 3.950 2.138 1.916 2.597 . 0 0 "[ . 1 . 2]" 1
128 1 4 CYS HA 1 5 PRO HD2 3.950 . 3.950 2.521 2.084 3.038 . 0 0 "[ . 1 . 2]" 1
129 1 24 ARG H 1 24 ARG HG2 4.760 . 4.760 3.037 2.586 3.917 . 0 0 "[ . 1 . 2]" 1
130 1 24 ARG H 1 24 ARG HG3 4.760 . 4.760 3.731 2.515 4.332 . 0 0 "[ . 1 . 2]" 1
131 1 24 ARG HB2 1 24 ARG HE 5.500 . 5.500 3.800 3.093 4.599 . 0 0 "[ . 1 . 2]" 1
132 1 24 ARG HB3 1 24 ARG HE 5.500 . 5.500 2.681 1.904 4.285 . 0 0 "[ . 1 . 2]" 1
133 1 22 ILE H 1 22 ILE HG12 4.910 . 4.910 2.103 1.964 2.333 . 0 0 "[ . 1 . 2]" 1
134 1 22 ILE H 1 22 ILE HG13 4.910 . 4.910 2.650 2.498 2.923 . 0 0 "[ . 1 . 2]" 1
135 1 10 ARG HB2 1 10 ARG HE 5.500 . 5.500 3.336 1.954 4.528 . 0 0 "[ . 1 . 2]" 1
136 1 10 ARG HB3 1 10 ARG HE 5.500 . 5.500 3.331 1.916 4.495 . 0 0 "[ . 1 . 2]" 1
137 1 17 CYS HA 1 18 PRO HD2 4.040 . 4.040 2.364 2.152 3.192 . 0 0 "[ . 1 . 2]" 1
138 1 17 CYS HA 1 18 PRO HD3 4.040 . 4.040 2.220 1.997 2.670 . 0 0 "[ . 1 . 2]" 1
139 1 9 GLN HG2 1 10 ARG H 5.500 . 5.500 3.363 2.146 5.050 . 0 0 "[ . 1 . 2]" 1
140 1 9 GLN HG3 1 10 ARG H 5.500 . 5.500 3.489 2.850 4.925 . 0 0 "[ . 1 . 2]" 1
141 1 9 GLN HB3 1 9 GLN HE22 5.500 . 5.500 4.010 3.349 5.357 . 0 0 "[ . 1 . 2]" 1
142 1 9 GLN HB2 1 9 GLN HE22 5.500 . 5.500 4.427 3.597 5.029 . 0 0 "[ . 1 . 2]" 1
143 1 6 LYS HA 1 6 LYS HD2 5.500 . 5.500 3.207 2.140 4.918 . 0 0 "[ . 1 . 2]" 1
144 1 6 LYS HA 1 6 LYS HE2 5.500 . 5.500 4.706 2.750 5.520 0.020 19 0 "[ . 1 . 2]" 1
145 1 8 LEU H 1 8 LEU HG 5.500 . 5.500 4.162 2.273 5.264 . 0 0 "[ . 1 . 2]" 1
146 1 21 CYS HB3 1 30 GLY H 4.540 . 4.540 4.372 3.931 4.589 0.049 16 0 "[ . 1 . 2]" 1
147 1 24 ARG HG2 1 30 GLY H 5.500 . 5.500 2.856 2.217 4.374 . 0 0 "[ . 1 . 2]" 1
148 1 24 ARG HG3 1 30 GLY H 5.500 . 5.500 3.438 2.450 4.389 . 0 0 "[ . 1 . 2]" 1
149 1 22 ILE HG12 1 30 GLY H 5.500 . 5.500 4.113 3.711 4.523 . 0 0 "[ . 1 . 2]" 1
150 1 22 ILE HG13 1 30 GLY H 5.500 . 5.500 2.979 2.631 3.520 . 0 0 "[ . 1 . 2]" 1
151 1 13 ARG HG3 1 14 ASP H 5.500 . 5.500 3.488 3.168 3.800 . 0 0 "[ . 1 . 2]" 1
152 1 13 ARG HG2 1 14 ASP H 5.500 . 5.500 4.483 4.309 4.687 . 0 0 "[ . 1 . 2]" 1
153 1 22 ILE HG13 1 32 GLY H 5.500 . 5.500 5.541 5.211 5.593 0.093 20 0 "[ . 1 . 2]" 1
154 1 11 CYS HB3 1 23 CYS H 5.500 . 5.500 5.497 5.378 5.569 0.069 2 0 "[ . 1 . 2]" 1
155 1 11 CYS HB2 1 23 CYS H 5.500 . 5.500 5.247 4.897 5.432 . 0 0 "[ . 1 . 2]" 1
156 1 22 ILE HG12 1 23 CYS H 5.500 . 5.500 4.884 4.735 4.965 . 0 0 "[ . 1 . 2]" 1
157 1 22 ILE HG13 1 23 CYS H 5.500 . 5.500 3.992 3.766 4.143 . 0 0 "[ . 1 . 2]" 1
158 1 24 ARG HG2 1 25 GLY H 5.500 . 5.500 4.581 3.753 4.919 . 0 0 "[ . 1 . 2]" 1
159 1 24 ARG HG3 1 25 GLY H 5.500 . 5.500 4.678 4.402 4.929 . 0 0 "[ . 1 . 2]" 1
160 1 7 ILE HG12 1 8 LEU H 5.500 . 5.500 4.302 1.948 5.208 . 0 0 "[ . 1 . 2]" 1
161 1 13 ARG HG2 1 16 ASP H 5.500 . 5.500 3.729 3.362 4.081 . 0 0 "[ . 1 . 2]" 1
162 1 13 ARG HG3 1 16 ASP H 5.500 . 5.500 2.490 2.115 2.823 . 0 0 "[ . 1 . 2]" 1
163 1 8 LEU HG 1 28 TYR QD 7.630 . 7.630 4.931 2.643 6.642 . 0 0 "[ . 1 . 2]" 1
164 1 10 ARG HA 1 28 TYR QD 7.130 . 7.130 2.759 2.270 3.535 . 0 0 "[ . 1 . 2]" 1
165 1 24 ARG HB2 1 30 GLY H 5.500 . 5.500 4.279 3.928 4.768 . 0 0 "[ . 1 . 2]" 1
166 1 22 ILE H 1 29 CYS HB3 5.500 . 5.500 3.953 3.572 4.330 . 0 0 "[ . 1 . 2]" 1
167 1 17 CYS HB3 1 22 ILE H 5.500 . 5.500 4.284 3.898 4.699 . 0 0 "[ . 1 . 2]" 1
168 1 7 ILE HG13 1 8 LEU H 5.500 . 5.500 3.829 2.473 5.015 . 0 0 "[ . 1 . 2]" 1
169 1 21 CYS H 1 29 CYS HB3 5.500 . 5.500 5.337 5.211 5.502 0.002 11 0 "[ . 1 . 2]" 1
170 1 11 CYS HB2 1 16 ASP H 5.500 . 5.500 4.490 3.987 4.832 . 0 0 "[ . 1 . 2]" 1
171 1 24 ARG HG3 1 28 TYR H 5.500 . 5.500 5.130 4.272 5.533 0.033 18 0 "[ . 1 . 2]" 1
172 1 24 ARG HG2 1 28 TYR H 5.500 . 5.500 5.087 4.234 5.601 0.101 9 0 "[ . 1 . 2]" 1
173 1 8 LEU HG 1 28 TYR QE 7.630 . 7.630 5.257 3.273 7.644 0.014 17 0 "[ . 1 . 2]" 1
174 1 10 ARG H 1 28 TYR QD 7.630 . 7.630 3.813 3.240 4.538 . 0 0 "[ . 1 . 2]" 1
175 1 9 GLN H 1 28 TYR QD 7.630 . 7.630 3.872 2.953 5.076 . 0 0 "[ . 1 . 2]" 1
176 1 6 LYS HA 1 6 LYS HE3 5.500 . 5.500 4.598 2.866 5.347 . 0 0 "[ . 1 . 2]" 1
177 1 6 LYS HA 1 6 LYS HD3 5.500 . 5.500 3.309 2.056 5.531 0.031 5 0 "[ . 1 . 2]" 1
178 1 22 ILE HG12 1 32 GLY H 5.500 . 5.500 5.282 4.637 5.510 0.010 20 0 "[ . 1 . 2]" 1
179 1 8 LEU HA 1 28 TYR QD 7.630 . 7.630 4.281 3.002 5.037 . 0 0 "[ . 1 . 2]" 1
180 1 8 LEU HA 1 28 TYR QE 7.630 . 7.630 5.668 3.246 6.939 . 0 0 "[ . 1 . 2]" 1
181 1 11 CYS HB3 1 29 CYS HA 5.500 . 5.500 3.760 3.425 4.215 . 0 0 "[ . 1 . 2]" 1
182 1 11 CYS HB2 1 29 CYS HA 5.500 . 5.500 4.993 4.622 5.413 . 0 0 "[ . 1 . 2]" 1
183 1 17 CYS HB2 1 22 ILE H 5.500 . 5.500 4.609 4.328 4.783 . 0 0 "[ . 1 . 2]" 1
184 1 20 ALA MB 1 21 CYS H 6.520 . 6.520 3.189 2.801 3.424 . 0 0 "[ . 1 . 2]" 1
185 1 22 ILE MG 1 32 GLY H 6.520 . 6.520 6.291 5.388 6.551 0.031 4 0 "[ . 1 . 2]" 1
186 1 22 ILE MG 1 23 CYS H 6.180 . 6.180 3.648 3.575 3.775 . 0 0 "[ . 1 . 2]" 1
187 1 7 ILE MG 1 8 LEU H 5.930 . 5.930 3.590 1.595 4.317 . 0 0 "[ . 1 . 2]" 1
188 1 3 VAL H 1 20 ALA MB 6.210 . 6.210 3.796 2.427 5.378 . 0 0 "[ . 1 . 2]" 1
189 1 21 CYS H 1 22 ILE MG 6.520 . 6.520 4.869 4.564 5.131 . 0 0 "[ . 1 . 2]" 1
190 1 22 ILE MD 1 24 ARG H 6.520 . 6.520 5.618 5.210 6.053 . 0 0 "[ . 1 . 2]" 1
191 1 22 ILE MD 1 24 ARG HE 6.520 . 6.520 4.379 3.157 5.997 . 0 0 "[ . 1 . 2]" 1
192 1 2 GLY H 1 20 ALA MB 6.520 . 6.520 5.743 3.578 6.534 0.014 10 0 "[ . 1 . 2]" 1
193 1 7 ILE MG 1 9 GLN H 6.520 . 6.520 5.665 3.368 6.576 0.056 13 0 "[ . 1 . 2]" 1
194 1 2 GLY QA 1 3 VAL H 2.970 . 2.970 2.367 2.075 2.931 . 0 0 "[ . 1 . 2]" 1
195 1 4 CYS H 1 4 CYS QB 3.160 . 3.160 2.603 2.287 2.908 . 0 0 "[ . 1 . 2]" 1
196 1 4 CYS HA 1 5 PRO QD 3.430 . 3.430 1.977 1.879 2.128 . 0 0 "[ . 1 . 2]" 1
197 1 5 PRO QD 1 6 LYS QG 5.180 . 5.180 4.112 2.500 5.209 0.029 19 0 "[ . 1 . 2]" 1
198 1 7 ILE H 1 7 ILE QG 4.410 . 4.410 2.526 1.893 4.073 . 0 0 "[ . 1 . 2]" 1
199 1 8 LEU H 1 8 LEU QB 3.320 . 3.320 2.711 2.371 3.158 . 0 0 "[ . 1 . 2]" 1
200 1 8 LEU QB 1 28 TYR QD 7.310 . 7.310 4.375 2.538 5.626 . 0 0 "[ . 1 . 2]" 1
201 1 8 LEU QB 1 28 TYR QE 7.320 . 7.320 4.926 3.002 6.019 . 0 0 "[ . 1 . 2]" 1
202 1 8 LEU QD 1 9 GLN H 6.420 . 6.420 3.451 2.768 4.378 . 0 0 "[ . 1 . 2]" 1
203 1 8 LEU QD 1 28 TYR QD 8.440 . 8.440 3.550 2.426 4.704 . 0 0 "[ . 1 . 2]" 1
204 1 8 LEU QD 1 28 TYR QE 8.440 . 8.440 3.908 2.023 5.815 . 0 0 "[ . 1 . 2]" 1
205 1 8 LEU QD 1 29 CYS H 6.420 . 6.420 4.788 3.542 6.450 0.030 19 0 "[ . 1 . 2]" 1
206 1 9 GLN QB 1 10 ARG H 3.790 . 3.790 3.230 2.275 3.699 . 0 0 "[ . 1 . 2]" 1
207 1 9 GLN QB 1 18 PRO QD 4.590 . 4.590 3.667 3.048 4.639 0.049 7 0 "[ . 1 . 2]" 1
208 1 9 GLN QB 1 29 CYS H 5.340 . 5.340 4.082 3.437 5.179 . 0 0 "[ . 1 . 2]" 1
209 1 9 GLN QG 1 29 CYS H 5.340 . 5.340 4.425 3.352 5.260 . 0 0 "[ . 1 . 2]" 1
210 1 9 GLN QE 1 17 CYS HA 5.340 . 5.340 2.999 1.856 5.055 . 0 0 "[ . 1 . 2]" 1
211 1 9 GLN QE 1 18 PRO QD 4.760 . 4.760 2.684 1.961 3.737 . 0 0 "[ . 1 . 2]" 1
212 1 10 ARG H 1 10 ARG QB 2.900 . 2.900 2.538 2.233 2.800 . 0 0 "[ . 1 . 2]" 1
213 1 10 ARG H 1 10 ARG QG 4.970 . 4.970 2.308 1.864 4.011 . 0 0 "[ . 1 . 2]" 1
214 1 10 ARG QB 1 11 CYS H 3.260 . 3.260 2.634 2.279 3.350 0.090 2 0 "[ . 1 . 2]" 1
215 1 10 ARG QB 1 28 TYR QD 7.310 . 7.310 3.588 2.993 4.682 . 0 0 "[ . 1 . 2]" 1
216 1 10 ARG QB 1 28 TYR QE 7.320 . 7.320 3.204 2.524 4.806 . 0 0 "[ . 1 . 2]" 1
217 1 10 ARG QG 1 11 CYS H 5.340 . 5.340 3.546 1.968 4.159 . 0 0 "[ . 1 . 2]" 1
218 1 10 ARG QG 1 28 TYR QD 7.310 . 7.310 4.437 3.208 5.231 . 0 0 "[ . 1 . 2]" 1
219 1 10 ARG QG 1 28 TYR QE 7.320 . 7.320 4.167 2.714 5.081 . 0 0 "[ . 1 . 2]" 1
220 1 10 ARG QD 1 11 CYS H 5.340 . 5.340 4.678 4.020 5.344 0.004 1 0 "[ . 1 . 2]" 1
221 1 10 ARG QD 1 28 TYR QD 7.310 . 7.310 5.385 4.725 5.866 . 0 0 "[ . 1 . 2]" 1
222 1 10 ARG QD 1 28 TYR QE 7.320 . 7.320 4.533 3.548 5.398 . 0 0 "[ . 1 . 2]" 1
223 1 12 ARG H 1 12 ARG QB 3.360 . 3.360 2.595 2.219 3.032 . 0 0 "[ . 1 . 2]" 1
224 1 12 ARG H 1 12 ARG QG 4.320 . 4.320 3.081 1.937 4.200 . 0 0 "[ . 1 . 2]" 1
225 1 12 ARG H 1 12 ARG QD 4.320 . 4.320 3.599 1.961 4.383 0.063 4 0 "[ . 1 . 2]" 1
226 1 12 ARG H 1 16 ASP QB 3.210 . 3.210 2.417 2.008 2.619 . 0 0 "[ . 1 . 2]" 1
227 1 12 ARG HA 1 12 ARG QG 3.600 . 3.600 2.852 2.458 3.373 . 0 0 "[ . 1 . 2]" 1
228 1 12 ARG QB 1 13 ARG H 4.210 . 4.210 2.833 2.060 3.525 . 0 0 "[ . 1 . 2]" 1
229 1 12 ARG QD 1 13 ARG H 4.150 . 4.150 3.998 3.600 4.267 0.117 10 0 "[ . 1 . 2]" 1
230 1 13 ARG H 1 13 ARG QG 4.420 . 4.420 2.577 2.267 2.861 . 0 0 "[ . 1 . 2]" 1
231 1 13 ARG H 1 16 ASP QB 3.260 . 3.260 1.977 1.706 2.269 . 0 0 "[ . 1 . 2]" 1
232 1 13 ARG H 1 23 CYS QB 5.340 . 5.340 3.995 3.571 4.529 . 0 0 "[ . 1 . 2]" 1
233 1 13 ARG QG 1 15 SER H 4.380 . 4.380 2.753 2.469 2.977 . 0 0 "[ . 1 . 2]" 1
234 1 13 ARG QG 1 16 ASP H 4.680 . 4.680 2.453 2.099 2.766 . 0 0 "[ . 1 . 2]" 1
235 1 14 ASP H 1 14 ASP QB 3.040 . 3.040 2.458 2.274 2.691 . 0 0 "[ . 1 . 2]" 1
236 1 14 ASP H 1 23 CYS QB 5.340 . 5.340 3.215 2.877 3.604 . 0 0 "[ . 1 . 2]" 1
237 1 14 ASP HA 1 23 CYS QB 4.500 . 4.500 2.183 1.755 3.048 . 0 0 "[ . 1 . 2]" 1
238 1 14 ASP QB 1 15 SER H 3.370 . 3.370 2.810 2.463 3.385 0.015 4 0 "[ . 1 . 2]" 1
239 1 16 ASP H 1 17 CYS QB 4.530 . 4.530 4.235 4.092 4.340 . 0 0 "[ . 1 . 2]" 1
240 1 17 CYS H 1 17 CYS QB 3.000 . 3.000 2.323 2.245 2.390 . 0 0 "[ . 1 . 2]" 1
241 1 17 CYS HA 1 18 PRO QD 3.460 . 3.460 2.012 1.936 2.225 . 0 0 "[ . 1 . 2]" 1
242 1 17 CYS QB 1 21 CYS H 4.560 . 4.560 3.977 3.725 4.149 . 0 0 "[ . 1 . 2]" 1
243 1 18 PRO QB 1 19 GLY H 3.490 . 3.490 3.081 2.469 3.521 0.031 19 0 "[ . 1 . 2]" 1
244 1 18 PRO QG 1 29 CYS HB2 5.350 . 5.350 5.308 4.923 5.387 0.037 5 0 "[ . 1 . 2]" 1
245 1 18 PRO QG 1 29 CYS HB3 5.350 . 5.350 5.035 4.220 5.362 0.012 20 0 "[ . 1 . 2]" 1
246 1 19 GLY QA 1 20 ALA H 2.790 . 2.790 2.116 2.068 2.548 . 0 0 "[ . 1 . 2]" 1
247 1 19 GLY QA 1 21 CYS H 4.500 . 4.500 3.379 3.084 3.780 . 0 0 "[ . 1 . 2]" 1
248 1 22 ILE H 1 22 ILE QG 4.170 . 4.170 2.023 1.906 2.194 . 0 0 "[ . 1 . 2]" 1
249 1 22 ILE H 1 30 GLY QA 4.470 . 4.470 4.297 3.710 4.517 0.047 17 0 "[ . 1 . 2]" 1
250 1 22 ILE QG 1 24 ARG H 5.340 . 5.340 4.800 4.433 5.330 . 0 0 "[ . 1 . 2]" 1
251 1 23 CYS H 1 23 CYS QB 3.070 . 3.070 2.297 2.263 2.350 . 0 0 "[ . 1 . 2]" 1
252 1 24 ARG H 1 24 ARG QG 3.960 . 3.960 2.723 2.473 3.080 . 0 0 "[ . 1 . 2]" 1
253 1 24 ARG H 1 24 ARG QD 5.340 . 5.340 3.891 3.224 4.584 . 0 0 "[ . 1 . 2]" 1
254 1 24 ARG QG 1 30 GLY QA 5.180 . 5.180 2.049 1.776 2.377 . 0 0 "[ . 1 . 2]" 1
255 1 24 ARG QD 1 25 GLY H 5.340 . 5.340 4.071 2.961 5.045 . 0 0 "[ . 1 . 2]" 1
256 1 24 ARG QD 1 30 GLY QA 4.940 . 4.940 2.741 1.868 3.553 . 0 0 "[ . 1 . 2]" 1
257 1 24 ARG QD 1 31 SER H 5.340 . 5.340 4.567 3.353 5.396 0.056 4 0 "[ . 1 . 2]" 1
258 1 26 ASN H 1 27 GLY QA 5.140 . 5.140 4.447 4.363 4.599 . 0 0 "[ . 1 . 2]" 1
259 1 26 ASN QD 1 28 TYR QB 4.760 . 4.760 2.303 1.772 3.500 . 0 0 "[ . 1 . 2]" 1
260 1 26 ASN QD 1 28 TYR QD 7.310 . 7.310 2.882 1.941 4.926 . 0 0 "[ . 1 . 2]" 1
261 1 27 GLY H 1 28 TYR QB 5.260 . 5.260 4.510 4.371 4.607 . 0 0 "[ . 1 . 2]" 1
262 1 28 TYR H 1 28 TYR QB 3.280 . 3.280 2.571 2.394 2.652 . 0 0 "[ . 1 . 2]" 1
263 1 28 TYR QB 1 29 CYS H 3.300 . 3.300 2.503 2.305 2.677 . 0 0 "[ . 1 . 2]" 1
264 1 30 GLY QA 1 31 SER H 2.840 . 2.840 2.616 2.433 2.840 . 0 0 "[ . 1 . 2]" 1
265 1 31 SER H 1 31 SER QB 2.820 . 2.820 2.446 2.174 2.679 . 0 0 "[ . 1 . 2]" 1
266 1 31 SER H 1 34 ASP QB 4.240 . 4.240 4.047 3.614 4.268 0.028 6 0 "[ . 1 . 2]" 1
267 1 31 SER HA 1 31 SER QB 2.620 . 2.620 2.286 2.161 2.416 . 0 0 "[ . 1 . 2]" 1
268 1 31 SER QB 1 32 GLY H 3.940 . 3.940 2.777 2.448 3.483 . 0 0 "[ . 1 . 2]" 1
269 1 32 GLY H 1 34 ASP QB 4.760 . 4.760 4.428 4.129 4.704 . 0 0 "[ . 1 . 2]" 1
270 1 32 GLY QA 1 33 SER H 2.910 . 2.910 2.730 2.530 2.883 . 0 0 "[ . 1 . 2]" 1
271 1 33 SER QB 1 34 ASP H 3.910 . 3.910 3.147 2.555 3.766 . 0 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 12
_Distance_constraint_stats_list.Viol_count 70
_Distance_constraint_stats_list.Viol_total 52.117
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0219
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.0372
_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 11 CYS 0.009 0.009 18 0 "[ . 1 . 2]"
1 13 ARG 1.297 0.100 9 0 "[ . 1 . 2]"
1 14 ASP 0.837 0.069 3 0 "[ . 1 . 2]"
1 16 ASP 1.297 0.100 9 0 "[ . 1 . 2]"
1 17 CYS 0.837 0.069 3 0 "[ . 1 . 2]"
1 22 ILE 0.009 0.009 17 0 "[ . 1 . 2]"
1 24 ARG 0.455 0.044 10 0 "[ . 1 . 2]"
1 27 GLY 0.293 0.044 10 0 "[ . 1 . 2]"
1 28 TYR 0.171 0.038 7 0 "[ . 1 . 2]"
1 30 GLY 0.009 0.009 17 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 11 CYS H 1 27 GLY O 2.000 . 2.000 1.869 1.756 2.009 0.009 18 0 "[ . 1 . 2]" 2
2 1 11 CYS N 1 27 GLY O 3.000 . 3.000 2.811 2.731 2.924 . 0 0 "[ . 1 . 2]" 2
3 1 13 ARG O 1 16 ASP H 2.000 . 2.000 2.065 2.027 2.100 0.100 9 0 "[ . 1 . 2]" 2
4 1 13 ARG O 1 16 ASP N 3.000 . 3.000 2.928 2.878 2.960 . 0 0 "[ . 1 . 2]" 2
5 1 14 ASP O 1 17 CYS H 2.000 . 2.000 2.042 2.014 2.069 0.069 3 0 "[ . 1 . 2]" 2
6 1 14 ASP O 1 17 CYS N 3.000 . 3.000 2.953 2.899 3.002 0.002 19 0 "[ . 1 . 2]" 2
7 1 22 ILE O 1 30 GLY H 2.000 . 2.000 1.821 1.680 2.009 0.009 17 0 "[ . 1 . 2]" 2
8 1 22 ILE O 1 30 GLY N 3.000 . 3.000 2.740 2.643 2.902 . 0 0 "[ . 1 . 2]" 2
9 1 24 ARG H 1 28 TYR O 2.000 . 2.000 1.963 1.840 2.038 0.038 7 0 "[ . 1 . 2]" 2
10 1 24 ARG N 1 28 TYR O 3.000 . 3.000 2.877 2.794 2.969 . 0 0 "[ . 1 . 2]" 2
11 1 24 ARG O 1 27 GLY H 2.000 . 2.000 2.006 1.925 2.044 0.044 10 0 "[ . 1 . 2]" 2
12 1 24 ARG O 1 27 GLY N 3.000 . 3.000 2.919 2.854 2.968 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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