NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418207 |
2e2f   |
6729 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2e2f
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 309
_Distance_constraint_stats_list.Viol_count 322
_Distance_constraint_stats_list.Viol_total 406.611
_Distance_constraint_stats_list.Viol_max 0.260
_Distance_constraint_stats_list.Viol_rms 0.0148
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0505
_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 VAL 0.761 0.103 2 0 "[ . 1 . 2 .]"
1 3 ARG 4.726 0.161 20 0 "[ . 1 . 2 .]"
1 4 ILE 0.586 0.260 12 0 "[ . 1 . 2 .]"
1 5 GLY 1.411 0.079 16 0 "[ . 1 . 2 .]"
1 6 PRO 4.523 0.226 15 0 "[ . 1 . 2 .]"
1 7 CYS 2.193 0.111 14 0 "[ . 1 . 2 .]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 10 VAL 6.508 0.226 15 0 "[ . 1 . 2 .]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 15 VAL 0.084 0.029 16 0 "[ . 1 . 2 .]"
1 16 PRO 0.176 0.022 12 0 "[ . 1 . 2 .]"
1 17 GLU 0.115 0.032 12 0 "[ . 1 . 2 .]"
1 18 ARG 0.250 0.043 12 0 "[ . 1 . 2 .]"
1 19 HIS 1.047 0.077 24 0 "[ . 1 . 2 .]"
1 20 GLU 0.075 0.023 8 0 "[ . 1 . 2 .]"
1 21 CYS 0.519 0.062 12 0 "[ . 1 . 2 .]"
1 22 CYS 0.560 0.062 12 0 "[ . 1 . 2 .]"
1 23 ARG 0.007 0.007 10 0 "[ . 1 . 2 .]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 25 HIS 0.016 0.011 12 0 "[ . 1 . 2 .]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 27 ARG 0.492 0.086 7 0 "[ . 1 . 2 .]"
1 28 SER 0.024 0.013 22 0 "[ . 1 . 2 .]"
1 29 GLY 0.071 0.023 20 0 "[ . 1 . 2 .]"
1 30 TYR 0.206 0.024 21 0 "[ . 1 . 2 .]"
1 31 ALA 0.035 0.020 3 0 "[ . 1 . 2 .]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 33 CYS 0.927 0.073 16 0 "[ . 1 . 2 .]"
1 34 SER 1.229 0.073 16 0 "[ . 1 . 2 .]"
1 37 GLY 0.391 0.032 23 0 "[ . 1 . 2 .]"
1 38 MET 0.054 0.021 3 0 "[ . 1 . 2 .]"
1 39 TYR 0.015 0.006 5 0 "[ . 1 . 2 .]"
1 40 CYS 0.977 0.103 2 0 "[ . 1 . 2 .]"
1 41 ASN 0.014 0.014 24 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 2 VAL HA 1 2 VAL MG1 1.800 . 3.760 2.252 2.096 2.553 . 0 0 "[ . 1 . 2 .]" 1
2 1 2 VAL HA 1 2 VAL MG2 1.800 . 4.450 3.133 2.156 3.187 . 0 0 "[ . 1 . 2 .]" 1
3 1 2 VAL H 1 2 VAL HB 1.800 . 4.330 3.676 2.258 3.826 . 0 0 "[ . 1 . 2 .]" 1
4 1 2 VAL H 1 2 VAL MG1 1.800 . 4.100 3.069 2.720 3.585 . 0 0 "[ . 1 . 2 .]" 1
5 1 2 VAL H 1 2 VAL MG2 1.800 . 3.670 1.939 1.812 2.985 . 0 0 "[ . 1 . 2 .]" 1
6 1 2 VAL H 1 39 TYR QB 1.800 . 5.090 3.409 3.162 3.812 . 0 0 "[ . 1 . 2 .]" 1
7 1 2 VAL H 1 41 ASN HA 1.800 . 5.260 4.235 3.705 4.745 . 0 0 "[ . 1 . 2 .]" 1
8 1 3 ARG HA 1 3 ARG HD3 1.800 . 3.580 3.226 3.105 3.669 0.089 3 0 "[ . 1 . 2 .]" 1
9 1 3 ARG HA 1 3 ARG HD2 1.800 . 4.720 2.370 2.057 4.583 . 0 0 "[ . 1 . 2 .]" 1
10 1 3 ARG HB2 1 3 ARG HD2 1.800 . 4.010 3.052 2.950 3.569 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 ARG HE 1 37 GLY HA2 1.800 . 4.930 4.743 4.213 4.951 0.021 3 0 "[ . 1 . 2 .]" 1
12 1 3 ARG HE 1 5 GLY HA3 1.800 . 3.970 4.026 4.009 4.049 0.079 16 0 "[ . 1 . 2 .]" 1
13 1 2 VAL HA 1 3 ARG H 1.800 . 3.030 2.770 2.372 2.917 . 0 0 "[ . 1 . 2 .]" 1
14 1 2 VAL HB 1 3 ARG H 1.800 . 4.220 2.023 1.842 4.061 . 0 0 "[ . 1 . 2 .]" 1
15 1 2 VAL MG1 1 3 ARG H 1.800 . 4.250 3.430 2.066 3.598 . 0 0 "[ . 1 . 2 .]" 1
16 1 2 VAL MG2 1 3 ARG H 1.800 . 4.410 3.105 2.550 3.573 . 0 0 "[ . 1 . 2 .]" 1
17 1 3 ARG H 1 3 ARG HB3 1.800 . 3.280 2.556 2.510 2.731 . 0 0 "[ . 1 . 2 .]" 1
18 1 3 ARG H 1 3 ARG HB2 1.800 . 3.360 3.474 3.293 3.521 0.161 20 0 "[ . 1 . 2 .]" 1
19 1 4 ILE HA 1 4 ILE MD 1.800 . 3.270 1.931 1.832 2.068 . 0 0 "[ . 1 . 2 .]" 1
20 1 4 ILE HA 1 4 ILE HG12 1.800 . 4.140 2.775 2.703 2.967 . 0 0 "[ . 1 . 2 .]" 1
21 1 4 ILE HA 1 4 ILE MG 1.800 . 3.550 2.485 2.314 2.545 . 0 0 "[ . 1 . 2 .]" 1
22 1 4 ILE HA 1 6 PRO HD2 1.800 . 4.600 3.997 3.914 4.089 . 0 0 "[ . 1 . 2 .]" 1
23 1 4 ILE MD 1 4 ILE MG 1.800 . 3.240 1.850 1.540 1.916 0.260 12 0 "[ . 1 . 2 .]" 1
24 1 4 ILE HG13 1 4 ILE MG 1.800 . 3.660 2.313 2.277 2.424 . 0 0 "[ . 1 . 2 .]" 1
25 1 4 ILE HG12 1 4 ILE MG 1.800 . 4.640 3.187 3.182 3.195 . 0 0 "[ . 1 . 2 .]" 1
26 1 3 ARG HA 1 4 ILE H 1.800 . 2.980 2.205 2.189 2.219 . 0 0 "[ . 1 . 2 .]" 1
27 1 3 ARG HD3 1 4 ILE H 1.800 . 4.030 3.742 3.408 3.872 . 0 0 "[ . 1 . 2 .]" 1
28 1 3 ARG HD2 1 4 ILE H 1.800 . 4.910 2.290 1.985 4.863 . 0 0 "[ . 1 . 2 .]" 1
29 1 3 ARG HG3 1 4 ILE H 1.800 . 4.330 3.927 3.846 4.343 0.013 23 0 "[ . 1 . 2 .]" 1
30 1 4 ILE H 1 4 ILE HB 1.800 . 3.390 2.220 2.164 2.375 . 0 0 "[ . 1 . 2 .]" 1
31 1 4 ILE H 1 4 ILE MD 1.800 . 4.850 3.859 3.581 3.944 . 0 0 "[ . 1 . 2 .]" 1
32 1 4 ILE H 1 4 ILE HG12 1.800 . 4.040 2.869 2.427 3.006 . 0 0 "[ . 1 . 2 .]" 1
33 1 4 ILE H 1 4 ILE MG 1.800 . 5.000 3.635 3.589 3.745 . 0 0 "[ . 1 . 2 .]" 1
34 1 5 GLY HA3 1 6 PRO HD3 1.800 . 2.900 2.323 2.246 2.392 . 0 0 "[ . 1 . 2 .]" 1
35 1 5 GLY HA2 1 6 PRO HD3 1.800 . 4.090 3.878 3.824 3.919 . 0 0 "[ . 1 . 2 .]" 1
36 1 4 ILE HA 1 5 GLY H 1.800 . 3.040 2.329 2.271 2.410 . 0 0 "[ . 1 . 2 .]" 1
37 1 4 ILE MD 1 5 GLY H 1.800 . 4.580 3.043 2.787 3.444 . 0 0 "[ . 1 . 2 .]" 1
38 1 4 ILE MG 1 5 GLY H 1.800 . 4.390 2.030 1.835 2.252 . 0 0 "[ . 1 . 2 .]" 1
39 1 5 GLY H 1 5 GLY HA2 1.800 . 3.120 2.884 2.823 2.939 . 0 0 "[ . 1 . 2 .]" 1
40 1 5 GLY H 1 6 PRO HD3 1.800 . 3.930 3.088 2.893 3.278 . 0 0 "[ . 1 . 2 .]" 1
41 1 5 GLY H 1 6 PRO HD2 1.800 . 3.800 2.195 1.912 2.498 . 0 0 "[ . 1 . 2 .]" 1
42 1 4 ILE MG 1 6 PRO HD3 1.800 . 4.170 3.343 3.264 3.402 . 0 0 "[ . 1 . 2 .]" 1
43 1 4 ILE MG 1 6 PRO HD2 1.800 . 3.350 1.817 1.781 1.948 0.019 5 0 "[ . 1 . 2 .]" 1
44 1 7 CYS HB3 1 38 MET HB3 1.800 . 3.910 1.860 1.827 1.902 . 0 0 "[ . 1 . 2 .]" 1
45 1 4 ILE HB 1 7 CYS HB3 1.800 . 4.000 2.786 2.215 2.882 . 0 0 "[ . 1 . 2 .]" 1
46 1 4 ILE MG 1 7 CYS HB3 1.800 . 4.200 3.293 3.140 3.379 . 0 0 "[ . 1 . 2 .]" 1
47 1 7 CYS HB2 1 21 CYS HB3 1.800 . 5.500 4.996 3.489 5.529 0.029 8 0 "[ . 1 . 2 .]" 1
48 1 7 CYS HB2 1 21 CYS HB2 1.800 . 5.500 5.014 1.987 5.537 0.037 7 0 "[ . 1 . 2 .]" 1
49 1 4 ILE HB 1 7 CYS H 1.800 . 5.470 3.593 3.258 3.699 . 0 0 "[ . 1 . 2 .]" 1
50 1 4 ILE MG 1 7 CYS H 1.800 . 3.620 2.131 1.944 2.387 . 0 0 "[ . 1 . 2 .]" 1
51 1 6 PRO HA 1 7 CYS H 1.800 . 4.440 3.156 3.100 3.226 . 0 0 "[ . 1 . 2 .]" 1
52 1 6 PRO HB2 1 7 CYS H 1.800 . 4.680 4.188 4.121 4.235 . 0 0 "[ . 1 . 2 .]" 1
53 1 6 PRO HG2 1 7 CYS H 1.800 . 5.500 4.033 3.884 4.181 . 0 0 "[ . 1 . 2 .]" 1
54 1 7 CYS H 1 7 CYS HB3 1.800 . 3.690 3.277 2.594 3.386 . 0 0 "[ . 1 . 2 .]" 1
55 1 7 CYS H 1 7 CYS HB2 1.800 . 3.880 2.092 2.047 2.483 . 0 0 "[ . 1 . 2 .]" 1
56 1 8 ASP HA 1 38 MET HB3 1.800 . 5.500 3.639 2.895 4.415 . 0 0 "[ . 1 . 2 .]" 1
57 1 8 ASP HA 1 38 MET HB2 1.800 . 3.770 2.271 1.948 2.774 . 0 0 "[ . 1 . 2 .]" 1
58 1 8 ASP QB 1 38 MET HB3 1.800 . 5.500 3.111 2.700 3.655 . 0 0 "[ . 1 . 2 .]" 1
59 1 4 ILE MG 1 8 ASP H 1.800 . 5.500 3.914 3.750 4.161 . 0 0 "[ . 1 . 2 .]" 1
60 1 5 GLY HA2 1 8 ASP H 1.800 . 5.490 4.505 4.318 4.752 . 0 0 "[ . 1 . 2 .]" 1
61 1 6 PRO HA 1 8 ASP H 1.800 . 5.440 3.799 3.626 3.925 . 0 0 "[ . 1 . 2 .]" 1
62 1 7 CYS HB3 1 8 ASP H 1.800 . 4.990 3.359 2.802 3.559 . 0 0 "[ . 1 . 2 .]" 1
63 1 7 CYS HB2 1 8 ASP H 1.800 . 5.410 3.112 2.945 3.764 . 0 0 "[ . 1 . 2 .]" 1
64 1 7 CYS H 1 8 ASP H 1.800 . 3.190 2.092 2.077 2.111 . 0 0 "[ . 1 . 2 .]" 1
65 1 8 ASP H 1 8 ASP QB 1.800 . 3.500 2.255 2.103 2.596 . 0 0 "[ . 1 . 2 .]" 1
66 1 9 GLN HA 1 12 PRO QD 1.800 . 4.640 3.634 3.510 3.718 . 0 0 "[ . 1 . 2 .]" 1
67 1 9 GLN H 1 10 VAL H 1.800 . 3.680 2.447 2.349 2.563 . 0 0 "[ . 1 . 2 .]" 1
68 1 8 ASP QB 1 9 GLN H 1.800 . 4.120 2.942 2.646 3.511 . 0 0 "[ . 1 . 2 .]" 1
69 1 9 GLN H 1 9 GLN HB3 1.800 . 3.790 3.058 2.278 3.565 . 0 0 "[ . 1 . 2 .]" 1
70 1 9 GLN H 1 9 GLN HB2 1.800 . 3.780 2.255 1.955 2.675 . 0 0 "[ . 1 . 2 .]" 1
71 1 10 VAL HA 1 10 VAL MG2 1.800 . 3.320 2.231 2.155 2.264 . 0 0 "[ . 1 . 2 .]" 1
72 1 10 VAL HA 1 12 PRO QD 1.800 . 4.160 2.818 2.737 2.946 . 0 0 "[ . 1 . 2 .]" 1
73 1 10 VAL HA 1 13 ARG HB2 1.800 . 4.670 3.381 3.079 3.627 . 0 0 "[ . 1 . 2 .]" 1
74 1 10 VAL HA 1 13 ARG QD 1.800 . 5.050 3.932 2.840 4.428 . 0 0 "[ . 1 . 2 .]" 1
75 1 10 VAL HA 1 13 ARG HG3 1.800 . 3.950 2.125 1.860 2.576 . 0 0 "[ . 1 . 2 .]" 1
76 1 10 VAL HA 1 13 ARG HG2 1.800 . 4.090 2.688 1.975 3.485 . 0 0 "[ . 1 . 2 .]" 1
77 1 10 VAL H 1 10 VAL HB 1.800 . 3.320 2.370 2.337 2.397 . 0 0 "[ . 1 . 2 .]" 1
78 1 10 VAL H 1 10 VAL MG1 1.800 . 3.230 2.318 2.238 2.386 . 0 0 "[ . 1 . 2 .]" 1
79 1 10 VAL H 1 11 CYS H 1.800 . 3.200 2.566 2.528 2.599 . 0 0 "[ . 1 . 2 .]" 1
80 1 6 PRO HB3 1 10 VAL H 1.800 . 4.560 4.739 4.714 4.786 0.226 15 0 "[ . 1 . 2 .]" 1
81 1 7 CYS HB2 1 10 VAL H 1.800 . 5.500 5.578 5.541 5.611 0.111 14 0 "[ . 1 . 2 .]" 1
82 1 9 GLN HA 1 10 VAL H 1.800 . 4.370 3.588 3.576 3.595 . 0 0 "[ . 1 . 2 .]" 1
83 1 11 CYS HA 1 12 PRO QD 1.800 . 5.500 3.485 3.476 3.496 . 0 0 "[ . 1 . 2 .]" 1
84 1 11 CYS HA 1 18 ARG QD 1.800 . 4.220 2.371 1.842 3.498 . 0 0 "[ . 1 . 2 .]" 1
85 1 10 VAL HA 1 11 CYS H 1.800 . 4.270 3.183 3.153 3.217 . 0 0 "[ . 1 . 2 .]" 1
86 1 10 VAL HB 1 11 CYS H 1.800 . 4.410 4.241 4.204 4.271 . 0 0 "[ . 1 . 2 .]" 1
87 1 10 VAL MG1 1 11 CYS H 1.800 . 3.880 3.020 2.975 3.055 . 0 0 "[ . 1 . 2 .]" 1
88 1 11 CYS H 1 11 CYS HB3 1.800 . 3.290 2.858 2.561 3.021 . 0 0 "[ . 1 . 2 .]" 1
89 1 11 CYS H 1 11 CYS HB2 1.800 . 4.320 2.051 1.969 2.306 . 0 0 "[ . 1 . 2 .]" 1
90 1 11 CYS H 1 12 PRO QD 1.800 . 3.370 2.032 2.010 2.049 . 0 0 "[ . 1 . 2 .]" 1
91 1 8 ASP HA 1 11 CYS H 1.800 . 4.550 3.608 3.417 3.799 . 0 0 "[ . 1 . 2 .]" 1
92 1 11 CYS HB2 1 12 PRO QD 1.800 . 3.950 2.718 2.570 3.097 . 0 0 "[ . 1 . 2 .]" 1
93 1 13 ARG HA 1 13 ARG HG3 1.800 . 3.960 3.642 3.477 3.711 . 0 0 "[ . 1 . 2 .]" 1
94 1 13 ARG HA 1 13 ARG HG2 1.800 . 4.230 2.595 2.200 3.017 . 0 0 "[ . 1 . 2 .]" 1
95 1 10 VAL MG2 1 13 ARG HB2 1.800 . 4.570 2.088 1.931 2.309 . 0 0 "[ . 1 . 2 .]" 1
96 1 13 ARG HB3 1 13 ARG QD 1.800 . 4.100 2.171 1.925 2.408 . 0 0 "[ . 1 . 2 .]" 1
97 1 13 ARG HB2 1 13 ARG QD 1.800 . 3.930 3.236 2.901 3.345 . 0 0 "[ . 1 . 2 .]" 1
98 1 10 VAL HA 1 13 ARG H 1.800 . 5.500 3.618 3.528 4.018 . 0 0 "[ . 1 . 2 .]" 1
99 1 10 VAL MG2 1 13 ARG H 1.800 . 5.080 3.667 3.562 3.932 . 0 0 "[ . 1 . 2 .]" 1
100 1 12 PRO HA 1 13 ARG H 1.800 . 4.350 3.284 3.151 3.307 . 0 0 "[ . 1 . 2 .]" 1
101 1 12 PRO HB2 1 13 ARG H 1.800 . 4.900 4.037 4.009 4.215 . 0 0 "[ . 1 . 2 .]" 1
102 1 12 PRO QD 1 13 ARG H 1.800 . 4.240 2.830 2.774 3.133 . 0 0 "[ . 1 . 2 .]" 1
103 1 12 PRO QG 1 13 ARG H 1.800 . 4.830 3.514 3.450 3.898 . 0 0 "[ . 1 . 2 .]" 1
104 1 13 ARG H 1 13 ARG HB3 1.800 . 4.180 3.528 3.476 3.612 . 0 0 "[ . 1 . 2 .]" 1
105 1 13 ARG H 1 13 ARG HB2 1.800 . 3.420 2.238 2.127 2.359 . 0 0 "[ . 1 . 2 .]" 1
106 1 13 ARG H 1 13 ARG QD 1.800 . 4.870 4.131 3.532 4.417 . 0 0 "[ . 1 . 2 .]" 1
107 1 13 ARG H 1 13 ARG HG3 1.800 . 3.800 3.432 2.903 3.773 . 0 0 "[ . 1 . 2 .]" 1
108 1 13 ARG H 1 13 ARG HG2 1.800 . 4.750 2.633 2.362 3.186 . 0 0 "[ . 1 . 2 .]" 1
109 1 14 ILE HA 1 14 ILE MG 1.800 . 3.370 2.255 2.190 2.373 . 0 0 "[ . 1 . 2 .]" 1
110 1 14 ILE HB 1 14 ILE MD 1.800 . 4.140 2.371 2.320 2.425 . 0 0 "[ . 1 . 2 .]" 1
111 1 13 ARG HA 1 14 ILE H 1.800 . 3.290 2.616 2.568 2.724 . 0 0 "[ . 1 . 2 .]" 1
112 1 13 ARG HB3 1 14 ILE H 1.800 . 3.160 2.229 2.073 2.334 . 0 0 "[ . 1 . 2 .]" 1
113 1 13 ARG HB2 1 14 ILE H 1.800 . 4.110 3.494 3.215 3.606 . 0 0 "[ . 1 . 2 .]" 1
114 1 13 ARG QD 1 14 ILE H 1.800 . 4.550 3.164 2.860 3.622 . 0 0 "[ . 1 . 2 .]" 1
115 1 14 ILE H 1 14 ILE MD 1.800 . 4.020 3.315 3.241 3.362 . 0 0 "[ . 1 . 2 .]" 1
116 1 14 ILE H 1 14 ILE HG13 1.800 . 3.850 3.212 3.150 3.278 . 0 0 "[ . 1 . 2 .]" 1
117 1 14 ILE H 1 14 ILE HG12 1.800 . 3.110 1.844 1.831 1.853 . 0 0 "[ . 1 . 2 .]" 1
118 1 14 ILE H 1 14 ILE MG 1.800 . 3.300 2.093 1.933 2.244 . 0 0 "[ . 1 . 2 .]" 1
119 1 14 ILE H 1 17 GLU QG 1.800 . 5.040 3.355 2.830 4.159 . 0 0 "[ . 1 . 2 .]" 1
120 1 15 VAL HA 1 15 VAL MG2 1.800 . 3.370 2.228 2.115 2.316 . 0 0 "[ . 1 . 2 .]" 1
121 1 15 VAL HA 1 18 ARG HB3 1.800 . 4.420 4.264 3.905 4.449 0.029 16 0 "[ . 1 . 2 .]" 1
122 1 14 ILE HA 1 15 VAL H 1.800 . 3.630 2.734 2.707 2.760 . 0 0 "[ . 1 . 2 .]" 1
123 1 14 ILE HB 1 15 VAL H 1.800 . 3.410 1.966 1.938 1.999 . 0 0 "[ . 1 . 2 .]" 1
124 1 14 ILE HG12 1 15 VAL H 1.800 . 4.560 4.218 4.162 4.249 . 0 0 "[ . 1 . 2 .]" 1
125 1 14 ILE MG 1 15 VAL H 1.800 . 4.180 3.562 3.542 3.576 . 0 0 "[ . 1 . 2 .]" 1
126 1 15 VAL H 1 15 VAL HB 1.800 . 3.210 2.236 2.216 2.337 . 0 0 "[ . 1 . 2 .]" 1
127 1 15 VAL H 1 15 VAL MG2 1.800 . 3.840 2.475 2.346 2.590 . 0 0 "[ . 1 . 2 .]" 1
128 1 16 PRO HA 1 19 HIS HB3 1.800 . 4.880 3.996 3.045 4.595 . 0 0 "[ . 1 . 2 .]" 1
129 1 15 VAL HB 1 16 PRO HD3 1.800 . 3.230 1.896 1.861 1.990 . 0 0 "[ . 1 . 2 .]" 1
130 1 15 VAL MG1 1 16 PRO HD3 1.800 . 5.500 3.000 2.886 3.297 . 0 0 "[ . 1 . 2 .]" 1
131 1 14 ILE HB 1 16 PRO HD2 1.800 . 3.420 1.902 1.857 1.991 . 0 0 "[ . 1 . 2 .]" 1
132 1 14 ILE MD 1 16 PRO HD2 1.800 . 5.100 2.601 2.473 2.819 . 0 0 "[ . 1 . 2 .]" 1
133 1 14 ILE HG13 1 16 PRO HD2 1.800 . 3.740 1.893 1.865 2.016 . 0 0 "[ . 1 . 2 .]" 1
134 1 14 ILE HG12 1 16 PRO HD2 1.800 . 5.290 3.451 3.410 3.575 . 0 0 "[ . 1 . 2 .]" 1
135 1 17 GLU HA 1 17 GLU QG 1.800 . 3.410 2.251 1.931 2.529 . 0 0 "[ . 1 . 2 .]" 1
136 1 10 VAL MG2 1 17 GLU HB3 1.800 . 4.870 2.049 1.855 2.343 . 0 0 "[ . 1 . 2 .]" 1
137 1 10 VAL MG2 1 17 GLU HB2 1.800 . 4.710 3.533 3.322 3.723 . 0 0 "[ . 1 . 2 .]" 1
138 1 14 ILE MD 1 17 GLU H 1.800 . 4.350 3.464 3.360 3.561 . 0 0 "[ . 1 . 2 .]" 1
139 1 14 ILE HG13 1 17 GLU H 1.800 . 3.450 1.945 1.867 2.057 . 0 0 "[ . 1 . 2 .]" 1
140 1 14 ILE HG12 1 17 GLU H 1.800 . 4.620 3.216 3.154 3.308 . 0 0 "[ . 1 . 2 .]" 1
141 1 16 PRO HB2 1 17 GLU H 1.800 . 4.170 3.831 3.733 3.925 . 0 0 "[ . 1 . 2 .]" 1
142 1 16 PRO HD2 1 17 GLU H 1.800 . 4.420 2.760 2.676 2.840 . 0 0 "[ . 1 . 2 .]" 1
143 1 17 GLU H 1 17 GLU HB3 1.800 . 3.340 3.252 3.093 3.372 0.032 12 0 "[ . 1 . 2 .]" 1
144 1 17 GLU H 1 17 GLU HB2 1.800 . 4.110 2.040 1.998 2.094 . 0 0 "[ . 1 . 2 .]" 1
145 1 17 GLU H 1 17 GLU QG 1.800 . 4.250 3.547 3.144 3.899 . 0 0 "[ . 1 . 2 .]" 1
146 1 10 VAL HB 1 18 ARG HA 1.800 . 5.500 5.424 5.228 5.519 0.019 16 0 "[ . 1 . 2 .]" 1
147 1 10 VAL MG1 1 18 ARG HA 1.800 . 4.420 2.399 2.250 2.506 . 0 0 "[ . 1 . 2 .]" 1
148 1 18 ARG HA 1 21 CYS HB3 1.800 . 4.940 2.741 2.370 3.215 . 0 0 "[ . 1 . 2 .]" 1
149 1 18 ARG HB3 1 18 ARG QD 1.800 . 3.680 2.565 2.018 3.212 . 0 0 "[ . 1 . 2 .]" 1
150 1 18 ARG QD 1 18 ARG HG3 1.800 . 2.680 2.340 2.182 2.539 . 0 0 "[ . 1 . 2 .]" 1
151 1 15 VAL HA 1 18 ARG HE 1.800 . 5.080 4.286 3.525 5.087 0.007 16 0 "[ . 1 . 2 .]" 1
152 1 15 VAL HA 1 18 ARG H 1.800 . 4.110 3.624 3.422 3.799 . 0 0 "[ . 1 . 2 .]" 1
153 1 17 GLU HB3 1 18 ARG H 1.800 . 4.020 3.517 3.184 3.769 . 0 0 "[ . 1 . 2 .]" 1
154 1 17 GLU H 1 18 ARG H 1.800 . 3.160 2.262 2.167 2.359 . 0 0 "[ . 1 . 2 .]" 1
155 1 18 ARG H 1 18 ARG HB3 1.800 . 3.440 3.161 2.913 3.483 0.043 12 0 "[ . 1 . 2 .]" 1
156 1 18 ARG H 1 19 HIS H 1.800 . 3.110 2.313 2.144 2.461 . 0 0 "[ . 1 . 2 .]" 1
157 1 19 HIS HA 1 22 CYS HB2 1.800 . 3.990 3.952 3.610 4.024 0.034 19 0 "[ . 1 . 2 .]" 1
158 1 19 HIS HA 1 30 TYR HB3 1.800 . 4.220 2.638 1.978 4.086 . 0 0 "[ . 1 . 2 .]" 1
159 1 19 HIS HA 1 30 TYR HB2 1.800 . 4.660 3.668 1.884 4.606 . 0 0 "[ . 1 . 2 .]" 1
160 1 15 VAL MG1 1 19 HIS HD2 1.800 . 3.920 2.504 2.058 3.323 . 0 0 "[ . 1 . 2 .]" 1
161 1 16 PRO HA 1 19 HIS HD2 1.800 . 4.670 4.665 4.507 4.692 0.022 12 0 "[ . 1 . 2 .]" 1
162 1 15 VAL MG1 1 19 HIS H 1.800 . 4.740 3.747 3.634 3.835 . 0 0 "[ . 1 . 2 .]" 1
163 1 16 PRO HA 1 19 HIS H 1.800 . 4.690 3.620 3.444 3.848 . 0 0 "[ . 1 . 2 .]" 1
164 1 18 ARG HA 1 19 HIS H 1.800 . 5.210 3.589 3.575 3.600 . 0 0 "[ . 1 . 2 .]" 1
165 1 18 ARG HB3 1 19 HIS H 1.800 . 3.620 2.658 2.319 3.266 . 0 0 "[ . 1 . 2 .]" 1
166 1 19 HIS H 1 19 HIS HB3 1.800 . 3.420 3.350 3.025 3.497 0.077 24 0 "[ . 1 . 2 .]" 1
167 1 19 HIS H 1 19 HIS HB2 1.800 . 4.110 2.043 1.929 2.300 . 0 0 "[ . 1 . 2 .]" 1
168 1 19 HIS H 1 30 TYR HB2 1.800 . 5.370 5.032 3.733 5.394 0.024 21 0 "[ . 1 . 2 .]" 1
169 1 20 GLU HA 1 23 ARG HB3 1.800 . 5.500 3.684 2.872 4.523 . 0 0 "[ . 1 . 2 .]" 1
170 1 20 GLU HA 1 23 ARG HB2 1.800 . 4.020 2.540 2.198 2.946 . 0 0 "[ . 1 . 2 .]" 1
171 1 20 GLU HA 1 23 ARG HD2 1.800 . 5.500 4.305 2.897 5.258 . 0 0 "[ . 1 . 2 .]" 1
172 1 17 GLU HA 1 20 GLU H 1.800 . 4.390 4.181 3.863 4.388 . 0 0 "[ . 1 . 2 .]" 1
173 1 19 HIS HA 1 20 GLU H 1.800 . 4.500 3.528 3.451 3.568 . 0 0 "[ . 1 . 2 .]" 1
174 1 19 HIS HB3 1 20 GLU H 1.800 . 3.580 3.316 2.812 3.603 0.023 8 0 "[ . 1 . 2 .]" 1
175 1 19 HIS HB2 1 20 GLU H 1.800 . 4.430 3.026 2.615 3.490 . 0 0 "[ . 1 . 2 .]" 1
176 1 19 HIS H 1 20 GLU H 1.800 . 3.610 2.715 2.615 2.810 . 0 0 "[ . 1 . 2 .]" 1
177 1 20 GLU H 1 20 GLU HB3 1.800 . 2.830 2.481 2.174 2.826 . 0 0 "[ . 1 . 2 .]" 1
178 1 20 GLU H 1 20 GLU HG3 1.800 . 4.590 4.409 4.124 4.603 0.013 6 0 "[ . 1 . 2 .]" 1
179 1 20 GLU H 1 20 GLU HG2 1.800 . 4.850 4.410 4.134 4.609 . 0 0 "[ . 1 . 2 .]" 1
180 1 21 CYS HA 1 24 ALA MB 1.800 . 3.730 2.706 2.276 2.997 . 0 0 "[ . 1 . 2 .]" 1
181 1 10 VAL MG1 1 21 CYS HB2 1.800 . 3.740 2.163 1.923 3.091 . 0 0 "[ . 1 . 2 .]" 1
182 1 10 VAL MG1 1 21 CYS H 1.800 . 4.940 3.945 3.367 4.103 . 0 0 "[ . 1 . 2 .]" 1
183 1 18 ARG HA 1 21 CYS H 1.800 . 4.870 3.327 3.062 3.662 . 0 0 "[ . 1 . 2 .]" 1
184 1 20 GLU HB3 1 21 CYS H 1.800 . 3.440 3.064 2.935 3.244 . 0 0 "[ . 1 . 2 .]" 1
185 1 21 CYS H 1 21 CYS HB3 1.800 . 3.310 2.264 2.143 2.356 . 0 0 "[ . 1 . 2 .]" 1
186 1 21 CYS H 1 21 CYS HB2 1.800 . 3.490 2.811 2.520 3.512 0.022 14 0 "[ . 1 . 2 .]" 1
187 1 22 CYS HA 1 25 HIS HB2 1.800 . 4.680 3.263 2.764 3.805 . 0 0 "[ . 1 . 2 .]" 1
188 1 4 ILE MG 1 22 CYS HA 1.800 . 5.230 3.241 2.690 3.549 . 0 0 "[ . 1 . 2 .]" 1
189 1 19 HIS HA 1 22 CYS H 1.800 . 4.870 4.006 3.718 4.218 . 0 0 "[ . 1 . 2 .]" 1
190 1 20 GLU HA 1 22 CYS H 1.800 . 5.090 4.271 3.981 4.599 . 0 0 "[ . 1 . 2 .]" 1
191 1 21 CYS HA 1 22 CYS H 1.800 . 4.540 3.566 3.530 3.591 . 0 0 "[ . 1 . 2 .]" 1
192 1 21 CYS HB3 1 22 CYS H 1.800 . 3.630 2.800 2.315 3.692 0.062 12 0 "[ . 1 . 2 .]" 1
193 1 21 CYS HB2 1 22 CYS H 1.800 . 4.230 3.914 3.760 4.095 . 0 0 "[ . 1 . 2 .]" 1
194 1 22 CYS H 1 22 CYS HB3 1.800 . 4.120 3.449 3.243 3.548 . 0 0 "[ . 1 . 2 .]" 1
195 1 22 CYS H 1 22 CYS HB2 1.800 . 3.390 2.173 1.969 2.443 . 0 0 "[ . 1 . 2 .]" 1
196 1 23 ARG HA 1 23 ARG QG 1.800 . 3.830 2.115 1.912 2.506 . 0 0 "[ . 1 . 2 .]" 1
197 1 23 ARG HB3 1 23 ARG HD2 1.800 . 4.220 2.736 1.989 3.924 . 0 0 "[ . 1 . 2 .]" 1
198 1 20 GLU HA 1 23 ARG H 1.800 . 4.290 3.325 3.117 3.531 . 0 0 "[ . 1 . 2 .]" 1
199 1 22 CYS HA 1 23 ARG H 1.800 . 4.840 3.553 3.482 3.592 . 0 0 "[ . 1 . 2 .]" 1
200 1 22 CYS HB3 1 23 ARG H 1.800 . 4.400 3.407 2.867 3.952 . 0 0 "[ . 1 . 2 .]" 1
201 1 22 CYS HB2 1 23 ARG H 1.800 . 4.030 2.751 2.303 3.044 . 0 0 "[ . 1 . 2 .]" 1
202 1 22 CYS H 1 23 ARG H 1.800 . 3.520 2.537 2.426 2.682 . 0 0 "[ . 1 . 2 .]" 1
203 1 23 ARG H 1 23 ARG HB3 1.800 . 3.740 3.373 3.038 3.573 . 0 0 "[ . 1 . 2 .]" 1
204 1 23 ARG H 1 23 ARG HB2 1.800 . 3.160 2.086 1.939 2.406 . 0 0 "[ . 1 . 2 .]" 1
205 1 23 ARG H 1 23 ARG HD3 1.800 . 5.500 4.882 3.368 5.507 0.007 10 0 "[ . 1 . 2 .]" 1
206 1 23 ARG H 1 23 ARG HD2 1.800 . 5.490 4.533 2.927 5.073 . 0 0 "[ . 1 . 2 .]" 1
207 1 23 ARG H 1 23 ARG QG 1.800 . 4.000 2.925 2.144 3.636 . 0 0 "[ . 1 . 2 .]" 1
208 1 21 CYS HA 1 24 ALA H 1.800 . 4.080 3.720 3.373 3.991 . 0 0 "[ . 1 . 2 .]" 1
209 1 24 ALA H 1 24 ALA MB 1.800 . 3.100 2.106 1.952 2.197 . 0 0 "[ . 1 . 2 .]" 1
210 1 24 ALA H 1 25 HIS H 1.800 . 3.510 2.401 2.328 2.619 . 0 0 "[ . 1 . 2 .]" 1
211 1 4 ILE MD 1 25 HIS HB3 1.800 . 4.790 2.035 1.802 2.649 . 0 0 "[ . 1 . 2 .]" 1
212 1 4 ILE MG 1 25 HIS HB3 1.800 . 4.850 3.736 3.510 3.904 . 0 0 "[ . 1 . 2 .]" 1
213 1 4 ILE MG 1 25 HIS HB2 1.800 . 4.010 3.032 2.856 3.141 . 0 0 "[ . 1 . 2 .]" 1
214 1 4 ILE MG 1 25 HIS HD2 1.800 . 5.500 3.941 3.487 4.405 . 0 0 "[ . 1 . 2 .]" 1
215 1 6 PRO HB2 1 25 HIS HE1 1.800 . 4.650 4.449 3.710 4.661 0.011 12 0 "[ . 1 . 2 .]" 1
216 1 22 CYS HA 1 25 HIS H 1.800 . 5.500 3.616 3.283 4.057 . 0 0 "[ . 1 . 2 .]" 1
217 1 24 ALA HA 1 25 HIS H 1.800 . 4.550 3.488 3.364 3.564 . 0 0 "[ . 1 . 2 .]" 1
218 1 24 ALA MB 1 25 HIS H 1.800 . 3.850 2.832 2.478 3.157 . 0 0 "[ . 1 . 2 .]" 1
219 1 25 HIS H 1 25 HIS HB2 1.800 . 3.460 2.214 2.090 2.369 . 0 0 "[ . 1 . 2 .]" 1
220 1 25 HIS HA 1 26 GLY H 1.800 . 4.000 3.059 2.712 3.594 . 0 0 "[ . 1 . 2 .]" 1
221 1 25 HIS H 1 26 GLY H 1.800 . 3.430 2.802 2.071 3.397 . 0 0 "[ . 1 . 2 .]" 1
222 1 27 ARG HB2 1 27 ARG QG 1.800 . 2.670 2.347 2.188 2.450 . 0 0 "[ . 1 . 2 .]" 1
223 1 27 ARG HB2 1 27 ARG HD3 1.800 . 3.580 3.044 2.326 3.640 0.060 6 0 "[ . 1 . 2 .]" 1
224 1 2 VAL MG2 1 27 ARG HD3 1.800 . 5.500 3.461 2.243 4.359 . 0 0 "[ . 1 . 2 .]" 1
225 1 4 ILE MD 1 27 ARG HD3 1.800 . 4.640 2.476 1.739 3.685 0.061 25 0 "[ . 1 . 2 .]" 1
226 1 27 ARG HB2 1 27 ARG HD2 1.800 . 3.970 2.910 2.196 4.023 0.053 21 0 "[ . 1 . 2 .]" 1
227 1 27 ARG HB3 1 27 ARG HE 1.800 . 5.270 4.374 3.940 4.588 . 0 0 "[ . 1 . 2 .]" 1
228 1 4 ILE MD 1 27 ARG QG 1.800 . 3.960 2.351 1.766 2.590 0.034 21 0 "[ . 1 . 2 .]" 1
229 1 26 GLY HA3 1 27 ARG H 1.800 . 4.430 3.550 3.451 3.586 . 0 0 "[ . 1 . 2 .]" 1
230 1 26 GLY HA2 1 27 ARG H 1.800 . 4.460 2.737 2.372 3.097 . 0 0 "[ . 1 . 2 .]" 1
231 1 27 ARG H 1 27 ARG HB3 1.800 . 3.570 3.271 2.932 3.656 0.086 7 0 "[ . 1 . 2 .]" 1
232 1 27 ARG H 1 27 ARG HB2 1.800 . 3.920 2.431 2.148 2.650 . 0 0 "[ . 1 . 2 .]" 1
233 1 27 ARG H 1 27 ARG QG 1.800 . 4.820 3.846 2.034 4.277 . 0 0 "[ . 1 . 2 .]" 1
234 1 27 ARG HB3 1 28 SER H 1.800 . 5.020 2.189 1.877 2.729 . 0 0 "[ . 1 . 2 .]" 1
235 1 28 SER H 1 28 SER QB 1.800 . 3.740 2.420 2.122 3.027 . 0 0 "[ . 1 . 2 .]" 1
236 1 28 SER H 1 29 GLY H 1.800 . 4.160 3.345 1.979 4.173 0.013 22 0 "[ . 1 . 2 .]" 1
237 1 23 ARG QG 1 29 GLY HA2 1.800 . 5.500 3.783 2.392 4.892 . 0 0 "[ . 1 . 2 .]" 1
238 1 22 CYS HB3 1 29 GLY H 1.800 . 4.990 4.190 3.054 4.786 . 0 0 "[ . 1 . 2 .]" 1
239 1 22 CYS HB2 1 29 GLY H 1.800 . 5.500 4.973 3.906 5.523 0.023 20 0 "[ . 1 . 2 .]" 1
240 1 28 SER HA 1 29 GLY H 1.800 . 4.410 3.312 3.023 3.589 . 0 0 "[ . 1 . 2 .]" 1
241 1 28 SER QB 1 29 GLY H 1.800 . 4.490 2.111 1.817 3.247 . 0 0 "[ . 1 . 2 .]" 1
242 1 29 GLY H 1 41 ASN HB2 1.800 . 4.830 3.670 2.102 4.844 0.014 24 0 "[ . 1 . 2 .]" 1
243 1 18 ARG HB3 1 30 TYR HB2 1.800 . 3.790 3.709 3.279 3.802 0.012 25 0 "[ . 1 . 2 .]" 1
244 1 19 HIS HA 1 30 TYR H 1.800 . 4.170 3.405 2.679 4.170 0.000 22 0 "[ . 1 . 2 .]" 1
245 1 19 HIS HE1 1 30 TYR H 1.800 . 5.500 3.977 2.593 5.469 . 0 0 "[ . 1 . 2 .]" 1
246 1 29 GLY HA3 1 30 TYR H 1.800 . 4.250 2.821 2.277 3.189 . 0 0 "[ . 1 . 2 .]" 1
247 1 29 GLY HA2 1 30 TYR H 1.800 . 4.240 2.472 2.207 3.018 . 0 0 "[ . 1 . 2 .]" 1
248 1 30 TYR H 1 30 TYR HB3 1.800 . 3.810 2.290 2.116 2.665 . 0 0 "[ . 1 . 2 .]" 1
249 1 30 TYR HB2 1 31 ALA H 1.800 . 4.280 3.554 2.824 4.300 0.020 3 0 "[ . 1 . 2 .]" 1
250 1 31 ALA H 1 31 ALA MB 1.800 . 3.180 2.262 2.150 2.450 . 0 0 "[ . 1 . 2 .]" 1
251 1 31 ALA H 1 32 TYR H 1.800 . 3.360 2.476 2.279 2.576 . 0 0 "[ . 1 . 2 .]" 1
252 1 31 ALA H 1 40 CYS HA 1.800 . 3.630 2.182 1.870 2.607 . 0 0 "[ . 1 . 2 .]" 1
253 1 31 ALA MB 1 32 TYR QD 1.800 . 3.520 2.354 2.048 2.673 . 0 0 "[ . 1 . 2 .]" 1
254 1 32 TYR HB2 1 32 TYR QD 1.800 . 3.490 2.474 2.435 2.545 . 0 0 "[ . 1 . 2 .]" 1
255 1 31 ALA MB 1 32 TYR QE 1.800 . 4.300 2.189 1.993 2.566 . 0 0 "[ . 1 . 2 .]" 1
256 1 32 TYR QE 1 34 SER HB3 1.800 . 5.080 3.181 3.050 3.281 . 0 0 "[ . 1 . 2 .]" 1
257 1 31 ALA HA 1 32 TYR H 1.800 . 4.010 3.572 3.561 3.578 . 0 0 "[ . 1 . 2 .]" 1
258 1 31 ALA MB 1 32 TYR H 1.800 . 3.500 1.972 1.863 2.089 . 0 0 "[ . 1 . 2 .]" 1
259 1 32 TYR HA 1 33 CYS H 1.800 . 3.630 2.395 2.230 2.809 . 0 0 "[ . 1 . 2 .]" 1
260 1 32 TYR HB2 1 33 CYS H 1.800 . 3.770 2.845 1.864 3.474 . 0 0 "[ . 1 . 2 .]" 1
261 1 33 CYS H 1 33 CYS HB3 1.800 . 3.940 3.220 3.040 3.580 . 0 0 "[ . 1 . 2 .]" 1
262 1 33 CYS HA 1 34 SER H 1.800 . 3.240 2.217 2.204 2.249 . 0 0 "[ . 1 . 2 .]" 1
263 1 33 CYS HB2 1 34 SER H 1.800 . 4.590 4.622 4.457 4.663 0.073 16 0 "[ . 1 . 2 .]" 1
264 1 34 SER H 1 34 SER HB3 1.800 . 4.040 2.329 2.159 2.737 . 0 0 "[ . 1 . 2 .]" 1
265 1 34 SER H 1 34 SER HB2 1.800 . 4.200 3.517 3.201 3.636 . 0 0 "[ . 1 . 2 .]" 1
266 1 34 SER H 1 37 GLY H 1.800 . 4.030 3.999 3.488 4.062 0.032 23 0 "[ . 1 . 2 .]" 1
267 1 37 GLY H 1 37 GLY HA3 1.800 . 3.140 2.803 2.667 2.921 . 0 0 "[ . 1 . 2 .]" 1
268 1 37 GLY HA3 1 38 MET H 1.800 . 3.810 2.824 2.218 3.438 . 0 0 "[ . 1 . 2 .]" 1
269 1 37 GLY HA2 1 38 MET H 1.800 . 3.230 2.482 2.200 3.141 . 0 0 "[ . 1 . 2 .]" 1
270 1 38 MET H 1 38 MET HB3 1.800 . 3.550 2.530 2.224 3.133 . 0 0 "[ . 1 . 2 .]" 1
271 1 38 MET H 1 38 MET HB2 1.800 . 3.930 2.718 2.231 3.102 . 0 0 "[ . 1 . 2 .]" 1
272 1 3 ARG HD3 1 38 MET H 1.800 . 4.650 3.050 2.082 4.671 0.021 3 0 "[ . 1 . 2 .]" 1
273 1 31 ALA MB 1 39 TYR QB 1.800 . 5.500 2.648 2.070 2.960 . 0 0 "[ . 1 . 2 .]" 1
274 1 32 TYR QD 1 39 TYR QD 1.800 . 5.490 3.201 2.497 3.871 . 0 0 "[ . 1 . 2 .]" 1
275 1 32 TYR QE 1 39 TYR QD 1.800 . 4.810 3.049 2.400 3.437 . 0 0 "[ . 1 . 2 .]" 1
276 1 33 CYS HA 1 39 TYR QD 1.800 . 5.440 3.445 3.343 3.684 . 0 0 "[ . 1 . 2 .]" 1
277 1 39 TYR QB 1 39 TYR QD 1.800 . 3.140 2.150 2.147 2.158 . 0 0 "[ . 1 . 2 .]" 1
278 1 34 SER HB3 1 39 TYR QE 1.800 . 3.960 2.676 2.067 3.423 . 0 0 "[ . 1 . 2 .]" 1
279 1 3 ARG HA 1 39 TYR QE 1.800 . 4.960 4.662 4.245 4.841 . 0 0 "[ . 1 . 2 .]" 1
280 1 3 ARG HB3 1 39 TYR QE 1.800 . 5.470 4.400 3.657 5.157 . 0 0 "[ . 1 . 2 .]" 1
281 1 3 ARG HB2 1 39 TYR QE 1.800 . 4.910 3.139 2.322 3.852 . 0 0 "[ . 1 . 2 .]" 1
282 1 3 ARG HD3 1 39 TYR QE 1.800 . 5.500 4.072 3.518 5.252 . 0 0 "[ . 1 . 2 .]" 1
283 1 3 ARG HD2 1 39 TYR QE 1.800 . 5.500 5.001 4.564 5.209 . 0 0 "[ . 1 . 2 .]" 1
284 1 32 TYR H 1 39 TYR H 1.800 . 4.460 2.990 2.732 3.472 . 0 0 "[ . 1 . 2 .]" 1
285 1 33 CYS HA 1 39 TYR H 1.800 . 4.230 3.149 2.841 3.462 . 0 0 "[ . 1 . 2 .]" 1
286 1 38 MET HA 1 39 TYR H 1.800 . 3.850 2.434 2.299 2.567 . 0 0 "[ . 1 . 2 .]" 1
287 1 38 MET HG3 1 39 TYR H 1.800 . 3.870 2.748 1.852 3.876 0.006 5 0 "[ . 1 . 2 .]" 1
288 1 38 MET HG2 1 39 TYR H 1.800 . 4.520 2.673 1.915 4.037 . 0 0 "[ . 1 . 2 .]" 1
289 1 39 TYR H 1 39 TYR QD 1.800 . 3.860 2.530 2.024 3.148 . 0 0 "[ . 1 . 2 .]" 1
290 1 31 ALA MB 1 40 CYS HA 1.800 . 4.710 2.186 1.840 2.996 . 0 0 "[ . 1 . 2 .]" 1
291 1 22 CYS HB3 1 40 CYS HB3 1.800 . 4.570 3.386 1.965 4.584 0.014 14 0 "[ . 1 . 2 .]" 1
292 1 27 ARG HB3 1 40 CYS HB3 1.800 . 4.110 3.175 1.965 3.928 . 0 0 "[ . 1 . 2 .]" 1
293 1 27 ARG QG 1 40 CYS HB3 1.800 . 3.670 2.868 1.915 3.372 . 0 0 "[ . 1 . 2 .]" 1
294 1 27 ARG QG 1 40 CYS HB2 1.800 . 3.460 2.549 2.205 2.934 . 0 0 "[ . 1 . 2 .]" 1
295 1 2 VAL MG2 1 40 CYS HB2 1.800 . 5.400 2.070 1.697 4.089 0.103 2 0 "[ . 1 . 2 .]" 1
296 1 4 ILE HG13 1 40 CYS HB2 1.800 . 4.460 3.823 2.602 4.464 0.004 8 0 "[ . 1 . 2 .]" 1
297 1 2 VAL MG2 1 40 CYS H 1.800 . 4.690 1.983 1.835 4.002 . 0 0 "[ . 1 . 2 .]" 1
298 1 2 VAL H 1 40 CYS H 1.800 . 4.470 2.513 2.099 3.214 . 0 0 "[ . 1 . 2 .]" 1
299 1 39 TYR QB 1 40 CYS H 1.800 . 4.060 2.989 2.803 3.244 . 0 0 "[ . 1 . 2 .]" 1
300 1 3 ARG HA 1 40 CYS H 1.800 . 4.900 3.310 3.150 3.562 . 0 0 "[ . 1 . 2 .]" 1
301 1 40 CYS H 1 40 CYS HB2 1.800 . 3.570 2.424 2.164 2.778 . 0 0 "[ . 1 . 2 .]" 1
302 1 4 ILE HG12 1 40 CYS H 1.800 . 4.420 4.316 3.743 4.456 0.036 3 0 "[ . 1 . 2 .]" 1
303 1 31 ALA MB 1 41 ASN HA 1.800 . 4.900 3.116 2.153 3.719 . 0 0 "[ . 1 . 2 .]" 1
304 1 29 GLY H 1 41 ASN H 1.800 . 4.770 3.447 2.301 4.403 . 0 0 "[ . 1 . 2 .]" 1
305 1 31 ALA MB 1 41 ASN H 1.800 . 4.210 2.521 1.830 3.171 . 0 0 "[ . 1 . 2 .]" 1
306 1 40 CYS HA 1 41 ASN H 1.800 . 3.290 2.357 2.205 2.657 . 0 0 "[ . 1 . 2 .]" 1
307 1 40 CYS HB3 1 41 ASN H 1.800 . 4.160 3.184 2.401 4.075 . 0 0 "[ . 1 . 2 .]" 1
308 1 41 ASN H 1 41 ASN HB3 1.800 . 4.110 3.110 2.316 3.543 . 0 0 "[ . 1 . 2 .]" 1
309 1 41 ASN H 1 41 ASN HB2 1.800 . 2.840 2.128 1.943 2.625 . 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 6
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 46.702
_Distance_constraint_stats_list.Viol_max 0.111
_Distance_constraint_stats_list.Viol_rms 0.0264
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0467
_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 2 VAL 1.674 0.111 1 0 "[ . 1 . 2 .]"
1 32 TYR 0.194 0.035 6 0 "[ . 1 . 2 .]"
1 39 TYR 0.194 0.035 6 0 "[ . 1 . 2 .]"
1 40 CYS 1.674 0.111 1 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 32 TYR N 1 39 TYR O 2.800 2.300 3.300 3.215 3.061 3.281 . 0 0 "[ . 1 . 2 .]" 2
2 1 32 TYR H 1 39 TYR O 1.800 . 2.300 2.281 2.119 2.335 0.035 6 0 "[ . 1 . 2 .]" 2
3 1 32 TYR O 1 39 TYR N 2.800 2.300 3.300 3.027 2.852 3.238 . 0 0 "[ . 1 . 2 .]" 2
4 1 32 TYR O 1 39 TYR H 1.800 . 2.300 2.137 2.081 2.305 0.005 23 0 "[ . 1 . 2 .]" 2
5 1 2 VAL O 1 40 CYS N 2.800 2.300 3.300 3.176 3.099 3.211 . 0 0 "[ . 1 . 2 .]" 2
6 1 2 VAL O 1 40 CYS H 1.800 . 2.300 2.367 2.334 2.411 0.111 1 0 "[ . 1 . 2 .]" 2
stop_
save_
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