NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535262 |
2lmz   |
18141 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lmz
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 404
_Distance_constraint_stats_list.Viol_count 474
_Distance_constraint_stats_list.Viol_total 469.649
_Distance_constraint_stats_list.Viol_max 0.975
_Distance_constraint_stats_list.Viol_rms 0.0200
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0495
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ILE 0.627 0.109 1 0 "[ . 1 . 2]"
1 2 PRO 0.627 0.109 1 0 "[ . 1 . 2]"
1 3 TYR 1.309 0.175 19 0 "[ . 1 . 2]"
1 4 CYS 1.398 0.175 19 0 "[ . 1 . 2]"
1 5 GLY 0.661 0.121 4 0 "[ . 1 . 2]"
1 6 GLN 0.071 0.047 12 0 "[ . 1 . 2]"
1 7 THR 0.339 0.116 11 0 "[ . 1 . 2]"
1 8 GLY 0.245 0.055 13 0 "[ . 1 . 2]"
1 9 ALA 0.142 0.036 5 0 "[ . 1 . 2]"
1 10 GLU 0.651 0.116 11 0 "[ . 1 . 2]"
1 11 CYS 0.267 0.037 4 0 "[ . 1 . 2]"
1 12 TYR 5.571 0.350 20 0 "[ . 1 . 2]"
1 13 SER 2.227 0.197 20 0 "[ . 1 . 2]"
1 14 TRP 0.172 0.032 11 0 "[ . 1 . 2]"
1 15 CYS 0.578 0.084 10 0 "[ . 1 . 2]"
1 16 ILE 2.328 0.170 10 0 "[ . 1 . 2]"
1 17 LYS 0.690 0.078 10 0 "[ . 1 . 2]"
1 18 GLN 1.059 0.196 9 0 "[ . 1 . 2]"
1 19 ASP 0.945 0.196 9 0 "[ . 1 . 2]"
1 20 LEU 2.055 0.140 2 0 "[ . 1 . 2]"
1 21 SER 0.124 0.084 20 0 "[ . 1 . 2]"
1 22 LYS 2.992 0.975 11 2 "[ . - 1+ . 2]"
1 23 ASP 0.745 0.084 13 0 "[ . 1 . 2]"
1 24 TRP 2.267 0.140 2 0 "[ . 1 . 2]"
1 25 CYS 5.056 0.975 11 2 "[ . - 1+ . 2]"
1 26 CYS 0.482 0.064 14 0 "[ . 1 . 2]"
1 27 ASP 0.143 0.034 5 0 "[ . 1 . 2]"
1 28 PHE 0.557 0.102 11 0 "[ . 1 . 2]"
1 29 VAL 4.305 0.350 20 0 "[ . 1 . 2]"
1 30 LYS 0.622 0.107 6 0 "[ . 1 . 2]"
1 31 ASP 0.272 0.084 6 0 "[ . 1 . 2]"
1 32 ILE 0.378 0.049 1 0 "[ . 1 . 2]"
1 33 ARG 0.167 0.084 6 0 "[ . 1 . 2]"
1 34 MET 0.451 0.076 10 0 "[ . 1 . 2]"
1 35 ASN 0.195 0.049 4 0 "[ . 1 . 2]"
1 36 PRO 1.577 0.149 5 0 "[ . 1 . 2]"
1 37 PRO 1.718 0.149 5 0 "[ . 1 . 2]"
1 38 ALA 0.150 0.068 17 0 "[ . 1 . 2]"
1 39 ASP 0.015 0.015 20 0 "[ . 1 . 2]"
1 40 LYS 0.555 0.095 9 0 "[ . 1 . 2]"
1 41 CYS 0.219 0.068 17 0 "[ . 1 . 2]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 TYR HA 1 3 TYR QD 3.920 . 3.920 3.088 1.932 3.701 . 0 0 "[ . 1 . 2]" 1
2 1 3 TYR H 1 3 TYR HB3 4.060 . 4.060 2.877 2.137 3.839 . 0 0 "[ . 1 . 2]" 1
3 1 3 TYR H 1 3 TYR HB2 4.120 . 4.120 3.301 2.288 3.924 . 0 0 "[ . 1 . 2]" 1
4 1 3 TYR H 1 3 TYR QD 5.200 . 5.200 3.175 1.864 4.520 . 0 0 "[ . 1 . 2]" 1
5 1 6 GLN H 1 6 GLN HG3 4.780 . 4.780 3.823 2.352 4.770 . 0 0 "[ . 1 . 2]" 1
6 1 6 GLN H 1 6 GLN HG2 5.020 . 5.020 3.997 1.980 4.980 . 0 0 "[ . 1 . 2]" 1
7 1 7 THR H 1 7 THR MG 4.000 . 4.000 3.014 2.093 3.829 . 0 0 "[ . 1 . 2]" 1
8 1 9 ALA H 1 9 ALA MB 3.380 . 3.380 2.022 1.907 2.169 . 0 0 "[ . 1 . 2]" 1
9 1 10 GLU HA 1 10 GLU HG3 4.250 . 4.250 3.606 2.775 4.222 . 0 0 "[ . 1 . 2]" 1
10 1 10 GLU HA 1 10 GLU HG2 4.250 . 4.250 3.185 2.345 4.226 . 0 0 "[ . 1 . 2]" 1
11 1 10 GLU H 1 10 GLU QB 3.660 . 3.660 2.259 1.963 2.682 . 0 0 "[ . 1 . 2]" 1
12 1 10 GLU H 1 10 GLU HG3 4.140 . 4.140 3.382 1.857 4.092 . 0 0 "[ . 1 . 2]" 1
13 1 10 GLU H 1 10 GLU HG2 3.650 . 3.650 2.529 1.876 3.522 . 0 0 "[ . 1 . 2]" 1
14 1 11 CYS H 1 11 CYS HB3 4.330 . 4.330 3.246 2.734 3.591 . 0 0 "[ . 1 . 2]" 1
15 1 11 CYS H 1 11 CYS HB2 4.140 . 4.140 2.203 1.944 2.645 . 0 0 "[ . 1 . 2]" 1
16 1 12 TYR HA 1 12 TYR QD 3.890 . 3.890 2.640 2.042 3.132 . 0 0 "[ . 1 . 2]" 1
17 1 12 TYR H 1 12 TYR HB3 3.830 . 3.830 2.411 2.037 3.113 . 0 0 "[ . 1 . 2]" 1
18 1 12 TYR H 1 12 TYR HB2 3.840 . 3.840 2.504 1.935 2.939 . 0 0 "[ . 1 . 2]" 1
19 1 14 TRP HB3 1 14 TRP HD1 3.920 . 3.920 3.852 3.760 3.883 . 0 0 "[ . 1 . 2]" 1
20 1 14 TRP HB2 1 14 TRP HE3 4.190 . 4.190 4.032 3.917 4.200 0.010 11 0 "[ . 1 . 2]" 1
21 1 14 TRP H 1 14 TRP HB3 3.670 . 3.670 2.323 2.102 2.746 . 0 0 "[ . 1 . 2]" 1
22 1 14 TRP H 1 14 TRP HB2 3.720 . 3.720 2.604 2.121 2.818 . 0 0 "[ . 1 . 2]" 1
23 1 16 ILE HA 1 16 ILE MD 3.440 . 3.440 2.592 1.857 3.610 0.170 10 0 "[ . 1 . 2]" 1
24 1 16 ILE HA 1 16 ILE MG 3.650 . 3.650 2.374 2.238 2.620 . 0 0 "[ . 1 . 2]" 1
25 1 16 ILE H 1 16 ILE HB 3.530 . 3.530 2.393 2.147 2.605 . 0 0 "[ . 1 . 2]" 1
26 1 16 ILE H 1 16 ILE MD 4.380 . 4.380 3.592 3.193 3.969 . 0 0 "[ . 1 . 2]" 1
27 1 16 ILE H 1 16 ILE QG 3.380 . 3.380 2.077 1.828 2.530 . 0 0 "[ . 1 . 2]" 1
28 1 17 LYS H 1 17 LYS QB 3.640 . 3.640 2.160 1.951 2.572 . 0 0 "[ . 1 . 2]" 1
29 1 17 LYS H 1 17 LYS QD 4.950 . 4.950 4.224 3.772 4.538 . 0 0 "[ . 1 . 2]" 1
30 1 17 LYS H 1 17 LYS HG3 4.890 . 4.890 3.742 2.452 4.525 . 0 0 "[ . 1 . 2]" 1
31 1 17 LYS H 1 17 LYS HG2 4.410 . 4.410 3.433 1.914 4.488 0.078 10 0 "[ . 1 . 2]" 1
32 1 18 GLN HA 1 18 GLN HG2 4.080 . 4.080 3.227 2.802 3.675 . 0 0 "[ . 1 . 2]" 1
33 1 18 GLN H 1 18 GLN HB3 4.010 . 4.010 3.432 2.580 3.579 . 0 0 "[ . 1 . 2]" 1
34 1 18 GLN H 1 18 GLN HB2 3.890 . 3.890 2.444 1.942 3.512 . 0 0 "[ . 1 . 2]" 1
35 1 18 GLN H 1 18 GLN HG3 4.290 . 4.290 3.505 3.216 4.229 . 0 0 "[ . 1 . 2]" 1
36 1 18 GLN H 1 18 GLN HG2 4.330 . 4.330 2.358 1.841 4.515 0.185 19 0 "[ . 1 . 2]" 1
37 1 19 ASP H 1 19 ASP HB3 4.380 . 4.380 3.651 2.806 4.111 . 0 0 "[ . 1 . 2]" 1
38 1 20 LEU HA 1 20 LEU MD1 4.780 . 4.780 3.747 3.358 4.132 . 0 0 "[ . 1 . 2]" 1
39 1 20 LEU HA 1 20 LEU MD2 4.010 . 4.010 2.084 1.813 3.429 . 0 0 "[ . 1 . 2]" 1
40 1 20 LEU H 1 20 LEU MD1 5.020 . 5.020 3.743 3.563 4.132 . 0 0 "[ . 1 . 2]" 1
41 1 20 LEU H 1 20 LEU MD2 5.200 . 5.200 2.477 1.774 2.752 0.026 3 0 "[ . 1 . 2]" 1
42 1 20 LEU H 1 20 LEU HG 4.580 . 4.580 2.148 1.857 2.865 . 0 0 "[ . 1 . 2]" 1
43 1 20 LEU HA 1 20 LEU HG 4.170 . 4.170 3.537 3.343 3.699 . 0 0 "[ . 1 . 2]" 1
44 1 21 SER H 1 21 SER QB 3.630 . 3.630 3.033 2.855 3.467 . 0 0 "[ . 1 . 2]" 1
45 1 22 LYS HA 1 22 LYS QD 4.020 . 4.020 3.632 1.828 4.110 0.090 14 0 "[ . 1 . 2]" 1
46 1 22 LYS H 1 22 LYS HB3 3.890 . 3.890 2.917 2.069 3.579 . 0 0 "[ . 1 . 2]" 1
47 1 22 LYS H 1 22 LYS HB2 3.860 . 3.860 2.656 1.990 3.560 . 0 0 "[ . 1 . 2]" 1
48 1 22 LYS H 1 22 LYS QD 4.680 . 4.680 3.469 1.958 4.393 . 0 0 "[ . 1 . 2]" 1
49 1 22 LYS H 1 22 LYS QG 4.550 . 4.550 2.853 1.830 3.933 . 0 0 "[ . 1 . 2]" 1
50 1 23 ASP H 1 23 ASP HB3 3.710 . 3.710 2.561 2.091 3.457 . 0 0 "[ . 1 . 2]" 1
51 1 23 ASP H 1 23 ASP HB2 4.140 . 4.140 2.796 1.968 3.571 . 0 0 "[ . 1 . 2]" 1
52 1 24 TRP H 1 24 TRP HB3 3.720 . 3.720 2.209 1.915 3.157 . 0 0 "[ . 1 . 2]" 1
53 1 24 TRP H 1 24 TRP HB2 3.820 . 3.820 2.854 1.957 3.350 . 0 0 "[ . 1 . 2]" 1
54 1 25 CYS H 1 25 CYS HB3 4.250 . 4.250 2.564 2.071 3.590 . 0 0 "[ . 1 . 2]" 1
55 1 25 CYS H 1 25 CYS HB2 4.100 . 4.100 2.521 2.039 2.902 . 0 0 "[ . 1 . 2]" 1
56 1 26 CYS H 1 26 CYS HB3 4.110 . 4.110 3.169 2.399 3.550 . 0 0 "[ . 1 . 2]" 1
57 1 26 CYS H 1 26 CYS HB2 3.770 . 3.770 2.185 1.979 2.540 . 0 0 "[ . 1 . 2]" 1
58 1 27 ASP H 1 27 ASP HB3 4.140 . 4.140 3.121 2.268 3.570 . 0 0 "[ . 1 . 2]" 1
59 1 27 ASP H 1 27 ASP HB2 3.710 . 3.710 2.221 2.001 2.725 . 0 0 "[ . 1 . 2]" 1
60 1 28 PHE HA 1 28 PHE QD 3.920 . 3.920 2.686 1.992 3.136 . 0 0 "[ . 1 . 2]" 1
61 1 28 PHE H 1 28 PHE HB3 3.790 . 3.790 2.272 2.086 2.539 . 0 0 "[ . 1 . 2]" 1
62 1 28 PHE H 1 28 PHE HB2 3.790 . 3.790 2.630 2.336 2.920 . 0 0 "[ . 1 . 2]" 1
63 1 28 PHE H 1 28 PHE QD 4.700 . 4.700 4.061 3.876 4.140 . 0 0 "[ . 1 . 2]" 1
64 1 29 VAL H 1 29 VAL HB 3.870 . 3.870 3.111 2.395 3.550 . 0 0 "[ . 1 . 2]" 1
65 1 29 VAL H 1 29 VAL MG2 4.780 . 4.780 2.941 1.882 3.720 . 0 0 "[ . 1 . 2]" 1
66 1 29 VAL H 1 29 VAL MG1 3.700 . 3.700 1.848 1.753 1.942 0.047 6 0 "[ . 1 . 2]" 1
67 1 30 LYS HA 1 30 LYS HD3 5.020 . 5.020 4.013 2.132 5.055 0.035 15 0 "[ . 1 . 2]" 1
68 1 30 LYS HA 1 30 LYS HD2 5.580 . 5.580 4.373 2.371 4.973 . 0 0 "[ . 1 . 2]" 1
69 1 30 LYS H 1 30 LYS QB 3.750 . 3.750 2.130 1.956 2.544 . 0 0 "[ . 1 . 2]" 1
70 1 30 LYS H 1 30 LYS HD3 4.210 . 4.210 4.102 3.455 4.266 0.056 14 0 "[ . 1 . 2]" 1
71 1 30 LYS H 1 30 LYS QG 5.100 . 5.100 3.676 1.897 4.004 . 0 0 "[ . 1 . 2]" 1
72 1 31 ASP H 1 31 ASP HB3 4.010 . 4.010 3.068 2.204 3.530 . 0 0 "[ . 1 . 2]" 1
73 1 31 ASP H 1 31 ASP HB2 3.550 . 3.550 2.162 1.936 2.776 . 0 0 "[ . 1 . 2]" 1
74 1 32 ILE HA 1 32 ILE MG 3.560 . 3.560 2.261 1.974 2.461 . 0 0 "[ . 1 . 2]" 1
75 1 32 ILE MD 1 32 ILE MG 3.550 . 3.550 2.167 1.780 2.369 0.020 20 0 "[ . 1 . 2]" 1
76 1 32 ILE H 1 32 ILE MD 5.020 . 5.020 3.503 2.070 3.825 . 0 0 "[ . 1 . 2]" 1
77 1 32 ILE H 1 32 ILE QG . . 4.280 1.853 1.767 2.256 0.033 14 0 "[ . 1 . 2]" 1
78 1 32 ILE H 1 32 ILE MG 4.010 . 4.010 2.548 2.071 3.737 . 0 0 "[ . 1 . 2]" 1
79 1 33 ARG H 1 33 ARG QG 4.500 . 4.500 3.175 2.171 4.183 . 0 0 "[ . 1 . 2]" 1
80 1 34 MET HA 1 34 MET HG3 4.310 . 4.310 3.451 2.469 3.730 . 0 0 "[ . 1 . 2]" 1
81 1 34 MET HA 1 34 MET HG2 4.010 . 4.010 2.549 2.103 3.520 . 0 0 "[ . 1 . 2]" 1
82 1 34 MET H 1 34 MET HG3 4.530 . 4.530 4.173 3.328 4.571 0.041 9 0 "[ . 1 . 2]" 1
83 1 34 MET H 1 34 MET HG2 4.950 . 4.950 3.535 2.514 4.461 . 0 0 "[ . 1 . 2]" 1
84 1 34 MET ME 1 34 MET HG2 4.010 . 4.010 2.531 1.894 3.323 . 0 0 "[ . 1 . 2]" 1
85 1 34 MET ME 1 34 MET HG3 3.780 . 3.780 2.414 1.963 3.153 . 0 0 "[ . 1 . 2]" 1
86 1 38 ALA H 1 38 ALA MB 3.410 . 3.410 2.090 1.945 2.300 . 0 0 "[ . 1 . 2]" 1
87 1 40 LYS HA 1 40 LYS HD3 4.500 . 4.500 3.318 1.899 4.533 0.033 4 0 "[ . 1 . 2]" 1
88 1 40 LYS HA 1 40 LYS HD2 4.310 . 4.310 3.173 1.913 4.350 0.040 17 0 "[ . 1 . 2]" 1
89 1 40 LYS HA 1 40 LYS HG2 4.110 . 4.110 3.328 2.489 4.205 0.095 9 0 "[ . 1 . 2]" 1
90 1 40 LYS QB 1 40 LYS HE2 5.100 . 5.100 3.739 2.449 4.474 . 0 0 "[ . 1 . 2]" 1
91 1 40 LYS QB 1 40 LYS HE3 4.830 . 4.830 3.789 2.861 4.391 . 0 0 "[ . 1 . 2]" 1
92 1 40 LYS H 1 40 LYS QB 3.640 . 3.640 2.429 2.013 3.120 . 0 0 "[ . 1 . 2]" 1
93 1 40 LYS H 1 40 LYS HD2 5.300 . 5.300 4.338 2.698 5.233 . 0 0 "[ . 1 . 2]" 1
94 1 40 LYS H 1 40 LYS HG3 5.020 . 5.020 4.022 1.871 4.996 . 0 0 "[ . 1 . 2]" 1
95 1 41 CYS H 1 41 CYS HB3 3.960 . 3.960 3.130 2.210 3.638 . 0 0 "[ . 1 . 2]" 1
96 1 1 ILE HA 1 2 PRO HD3 3.840 . 3.840 2.531 1.902 3.271 . 0 0 "[ . 1 . 2]" 1
97 1 1 ILE HA 1 2 PRO HD2 3.520 . 3.520 2.256 1.974 2.593 . 0 0 "[ . 1 . 2]" 1
98 1 1 ILE HB 1 2 PRO HD3 4.890 . 4.890 4.693 3.341 4.944 0.054 4 0 "[ . 1 . 2]" 1
99 1 1 ILE HB 1 2 PRO HD2 5.300 . 5.300 4.334 2.004 4.959 . 0 0 "[ . 1 . 2]" 1
100 1 1 ILE MG 1 2 PRO HD3 4.270 . 4.270 4.032 3.529 4.379 0.109 1 0 "[ . 1 . 2]" 1
101 1 1 ILE MG 1 2 PRO HD2 5.580 . 5.580 3.561 2.452 4.602 . 0 0 "[ . 1 . 2]" 1
102 1 2 PRO HA 1 3 TYR H 3.040 . 3.040 2.501 2.216 2.915 . 0 0 "[ . 1 . 2]" 1
103 1 2 PRO HB3 1 3 TYR H 4.950 . 4.950 4.152 3.210 4.711 . 0 0 "[ . 1 . 2]" 1
104 1 2 PRO HB2 1 3 TYR H 5.020 . 5.020 3.564 1.825 4.365 . 0 0 "[ . 1 . 2]" 1
105 1 3 TYR HA 1 4 CYS H 3.370 . 3.370 2.942 2.204 3.545 0.175 19 0 "[ . 1 . 2]" 1
106 1 4 CYS H 1 5 GLY H 3.980 . 3.980 3.095 1.930 4.101 0.121 4 0 "[ . 1 . 2]" 1
107 1 5 GLY HA2 1 6 GLN H 4.000 . 4.000 3.031 2.248 3.598 . 0 0 "[ . 1 . 2]" 1
108 1 6 GLN HA 1 7 THR H 4.120 . 4.120 3.286 2.837 3.591 . 0 0 "[ . 1 . 2]" 1
109 1 6 GLN HB3 1 7 THR MG 4.290 . 4.290 3.202 2.331 4.237 . 0 0 "[ . 1 . 2]" 1
110 1 6 GLN HB3 1 7 THR H 4.680 . 4.680 3.667 1.970 4.464 . 0 0 "[ . 1 . 2]" 1
111 1 6 GLN HB2 1 7 THR MG 4.410 . 4.410 3.839 2.930 4.431 0.021 11 0 "[ . 1 . 2]" 1
112 1 6 GLN HB2 1 7 THR H 5.430 . 5.430 3.847 2.677 4.491 . 0 0 "[ . 1 . 2]" 1
113 1 6 GLN H 1 7 THR H 3.260 . 3.260 2.410 1.834 3.307 0.047 12 0 "[ . 1 . 2]" 1
114 1 7 THR HA 1 8 GLY H 4.700 . 4.700 2.437 2.216 2.989 . 0 0 "[ . 1 . 2]" 1
115 1 7 THR HB 1 8 GLY H 4.390 . 4.390 2.761 1.794 3.492 0.006 12 0 "[ . 1 . 2]" 1
116 1 8 GLY HA3 1 9 ALA H 4.140 . 4.140 2.949 2.665 3.183 . 0 0 "[ . 1 . 2]" 1
117 1 8 GLY HA2 1 9 ALA H 4.390 . 4.390 3.513 3.388 3.589 . 0 0 "[ . 1 . 2]" 1
118 1 8 GLY H 1 9 ALA H 4.700 . 4.700 2.618 2.344 3.023 . 0 0 "[ . 1 . 2]" 1
119 1 9 ALA HA 1 10 GLU H 4.120 . 4.120 3.542 3.452 3.594 . 0 0 "[ . 1 . 2]" 1
120 1 9 ALA MB 1 10 GLU H 3.770 . 3.770 2.607 2.162 2.973 . 0 0 "[ . 1 . 2]" 1
121 1 9 ALA H 1 10 GLU H 3.940 . 3.940 2.757 2.485 3.099 . 0 0 "[ . 1 . 2]" 1
122 1 9 ALA MB 1 10 GLU HG2 5.000 . 5.000 3.822 2.814 4.991 . 0 0 "[ . 1 . 2]" 1
123 1 10 GLU HA 1 11 CYS H 4.330 . 4.330 3.566 3.511 3.609 . 0 0 "[ . 1 . 2]" 1
124 1 10 GLU QB 1 11 CYS H 4.250 . 4.250 2.774 2.304 3.515 . 0 0 "[ . 1 . 2]" 1
125 1 10 GLU HG3 1 11 CYS H 4.830 . 4.830 3.974 1.852 4.867 0.037 4 0 "[ . 1 . 2]" 1
126 1 10 GLU HG2 1 11 CYS H 5.100 . 5.100 3.752 1.784 4.747 0.016 16 0 "[ . 1 . 2]" 1
127 1 10 GLU H 1 11 CYS H 3.860 . 3.860 2.680 2.412 3.075 . 0 0 "[ . 1 . 2]" 1
128 1 11 CYS HB3 1 12 TYR H 4.570 . 4.570 3.397 2.605 4.176 . 0 0 "[ . 1 . 2]" 1
129 1 11 CYS HB2 1 12 TYR H 5.020 . 5.020 3.191 2.508 3.740 . 0 0 "[ . 1 . 2]" 1
130 1 11 CYS H 1 12 TYR H 3.730 . 3.730 2.471 2.238 2.699 . 0 0 "[ . 1 . 2]" 1
131 1 12 TYR HA 1 13 SER H 4.000 . 4.000 3.528 3.475 3.596 . 0 0 "[ . 1 . 2]" 1
132 1 12 TYR HB3 1 13 SER H 4.500 . 4.500 2.798 2.328 3.110 . 0 0 "[ . 1 . 2]" 1
133 1 12 TYR HB2 1 13 SER H 3.940 . 3.940 3.948 3.393 4.137 0.197 20 0 "[ . 1 . 2]" 1
134 1 12 TYR QD 1 13 SER HA 4.530 . 4.530 3.800 3.095 4.506 . 0 0 "[ . 1 . 2]" 1
135 1 12 TYR QD 1 13 SER H 4.470 . 4.470 3.641 2.395 4.511 0.041 19 0 "[ . 1 . 2]" 1
136 1 12 TYR H 1 13 SER H 3.610 . 3.610 2.902 2.775 3.061 . 0 0 "[ . 1 . 2]" 1
137 1 13 SER HA 1 14 TRP H 3.580 . 3.580 3.554 3.483 3.604 0.024 15 0 "[ . 1 . 2]" 1
138 1 13 SER H 1 14 TRP H 3.340 . 3.340 2.703 2.398 3.194 . 0 0 "[ . 1 . 2]" 1
139 1 14 TRP HA 1 15 CYS H 4.570 . 4.570 3.575 3.525 3.594 . 0 0 "[ . 1 . 2]" 1
140 1 14 TRP HB3 1 15 CYS H 4.680 . 4.680 2.316 1.943 2.835 . 0 0 "[ . 1 . 2]" 1
141 1 14 TRP HB2 1 15 CYS H 4.410 . 4.410 3.745 3.327 4.106 . 0 0 "[ . 1 . 2]" 1
142 1 14 TRP HE3 1 15 CYS HA 3.850 . 3.850 3.248 2.379 3.822 . 0 0 "[ . 1 . 2]" 1
143 1 14 TRP HE3 1 15 CYS QB 3.970 . 3.970 3.096 2.195 3.819 . 0 0 "[ . 1 . 2]" 1
144 1 14 TRP HE3 1 15 CYS H 4.290 . 4.290 2.716 1.882 3.566 . 0 0 "[ . 1 . 2]" 1
145 1 14 TRP H 1 15 CYS H 3.640 . 3.640 2.736 2.380 3.083 . 0 0 "[ . 1 . 2]" 1
146 1 14 TRP HZ3 1 15 CYS HA 4.950 . 4.950 3.988 2.776 4.705 . 0 0 "[ . 1 . 2]" 1
147 1 14 TRP HZ3 1 15 CYS QB 5.300 . 5.300 3.934 2.646 5.064 . 0 0 "[ . 1 . 2]" 1
148 1 15 CYS HA 1 16 ILE H 3.540 . 3.540 3.541 3.463 3.582 0.042 6 0 "[ . 1 . 2]" 1
149 1 15 CYS QB 1 16 ILE H 4.780 . 4.780 3.233 2.539 3.587 . 0 0 "[ . 1 . 2]" 1
150 1 15 CYS H 1 16 ILE H 3.520 . 3.520 2.897 2.551 3.074 . 0 0 "[ . 1 . 2]" 1
151 1 16 ILE HA 1 17 LYS H 4.700 . 4.700 3.490 3.442 3.594 . 0 0 "[ . 1 . 2]" 1
152 1 16 ILE HB 1 17 LYS H 3.730 . 3.730 2.966 2.153 3.198 . 0 0 "[ . 1 . 2]" 1
153 1 16 ILE MG 1 17 LYS H 4.530 . 4.530 3.726 3.263 3.970 . 0 0 "[ . 1 . 2]" 1
154 1 16 ILE H 1 17 LYS H 3.380 . 3.380 2.585 2.372 2.752 . 0 0 "[ . 1 . 2]" 1
155 1 16 ILE QG 1 17 LYS H 4.380 . 4.380 4.063 3.691 4.387 0.007 6 0 "[ . 1 . 2]" 1
156 1 17 LYS HA 1 18 GLN H 3.940 . 3.940 3.517 3.459 3.600 . 0 0 "[ . 1 . 2]" 1
157 1 17 LYS QB 1 18 GLN H 4.530 . 4.530 2.870 2.355 3.636 . 0 0 "[ . 1 . 2]" 1
158 1 17 LYS H 1 18 GLN H 3.420 . 3.420 2.773 2.529 3.118 . 0 0 "[ . 1 . 2]" 1
159 1 18 GLN HA 1 19 ASP H 3.670 . 3.670 3.450 3.165 3.518 . 0 0 "[ . 1 . 2]" 1
160 1 18 GLN HB2 1 19 ASP H 4.600 . 4.600 3.083 2.631 3.940 . 0 0 "[ . 1 . 2]" 1
161 1 18 GLN HG2 1 19 ASP H 4.780 . 4.780 4.287 2.178 4.976 0.196 9 0 "[ . 1 . 2]" 1
162 1 18 GLN H 1 19 ASP H 3.150 . 3.150 2.671 2.537 2.873 . 0 0 "[ . 1 . 2]" 1
163 1 19 ASP HA 1 20 LEU H 4.060 . 4.060 2.853 2.496 3.157 . 0 0 "[ . 1 . 2]" 1
164 1 19 ASP H 1 20 LEU H 3.360 . 3.360 2.760 2.300 3.378 0.018 3 0 "[ . 1 . 2]" 1
165 1 20 LEU QB 1 21 SER H 4.600 . 4.600 2.261 1.819 3.611 . 0 0 "[ . 1 . 2]" 1
166 1 20 LEU MD1 1 21 SER H 5.300 . 5.300 4.219 3.332 4.641 . 0 0 "[ . 1 . 2]" 1
167 1 20 LEU MD2 1 21 SER H 4.360 . 4.360 4.026 2.423 4.263 . 0 0 "[ . 1 . 2]" 1
168 1 20 LEU HG 1 21 SER H 3.890 . 3.890 3.464 2.015 3.974 0.084 20 0 "[ . 1 . 2]" 1
169 1 20 LEU HA 1 21 SER H 3.690 . 3.690 3.568 3.486 3.597 . 0 0 "[ . 1 . 2]" 1
170 1 21 SER HA 1 22 LYS H 3.140 . 3.140 2.370 2.233 2.603 . 0 0 "[ . 1 . 2]" 1
171 1 22 LYS HB2 1 23 ASP H 4.360 . 4.360 3.423 2.146 4.195 . 0 0 "[ . 1 . 2]" 1
172 1 22 LYS QD 1 23 ASP H 5.100 . 5.100 4.398 2.354 5.134 0.034 20 0 "[ . 1 . 2]" 1
173 1 22 LYS QG 1 23 ASP H 4.730 . 4.730 3.438 1.852 4.471 . 0 0 "[ . 1 . 2]" 1
174 1 22 LYS H 1 23 ASP H 4.500 . 4.500 2.707 2.281 3.074 . 0 0 "[ . 1 . 2]" 1
175 1 22 LYS HB3 1 23 ASP H 4.340 . 4.340 3.452 2.414 4.124 . 0 0 "[ . 1 . 2]" 1
176 1 23 ASP HA 1 24 TRP H 4.390 . 4.390 3.448 3.373 3.556 . 0 0 "[ . 1 . 2]" 1
177 1 23 ASP HB3 1 24 TRP H 4.190 . 4.190 3.430 2.855 4.195 0.005 16 0 "[ . 1 . 2]" 1
178 1 23 ASP HB2 1 24 TRP H 4.680 . 4.680 3.943 2.904 4.336 . 0 0 "[ . 1 . 2]" 1
179 1 23 ASP H 1 24 TRP H 3.260 . 3.260 2.378 2.248 2.652 . 0 0 "[ . 1 . 2]" 1
180 1 24 TRP HA 1 25 CYS H 4.330 . 4.330 3.581 3.557 3.597 . 0 0 "[ . 1 . 2]" 1
181 1 24 TRP HB3 1 25 CYS H 4.470 . 4.470 2.836 2.387 3.148 . 0 0 "[ . 1 . 2]" 1
182 1 24 TRP HB2 1 25 CYS H 4.010 . 4.010 3.819 3.262 4.036 0.026 4 0 "[ . 1 . 2]" 1
183 1 24 TRP HE3 1 25 CYS HA 5.000 . 5.000 4.091 2.588 4.758 . 0 0 "[ . 1 . 2]" 1
184 1 24 TRP HE3 1 25 CYS H 4.680 . 4.680 4.504 3.504 4.746 0.066 3 0 "[ . 1 . 2]" 1
185 1 24 TRP H 1 25 CYS H 3.320 . 3.320 2.779 2.610 2.939 . 0 0 "[ . 1 . 2]" 1
186 1 25 CYS HA 1 26 CYS H 4.520 . 4.520 3.547 3.437 3.590 . 0 0 "[ . 1 . 2]" 1
187 1 25 CYS HB3 1 26 CYS H 4.780 . 4.780 2.779 2.200 3.837 . 0 0 "[ . 1 . 2]" 1
188 1 25 CYS HB2 1 26 CYS H 4.500 . 4.500 3.763 3.049 4.103 . 0 0 "[ . 1 . 2]" 1
189 1 25 CYS H 1 26 CYS H 3.520 . 3.520 2.490 2.122 2.806 . 0 0 "[ . 1 . 2]" 1
190 1 26 CYS HA 1 27 ASP H 4.700 . 4.700 3.559 3.531 3.601 . 0 0 "[ . 1 . 2]" 1
191 1 26 CYS HB3 1 27 ASP H 4.290 . 4.290 2.922 2.356 3.789 . 0 0 "[ . 1 . 2]" 1
192 1 26 CYS HB2 1 27 ASP H 4.050 . 4.050 3.169 2.625 3.977 . 0 0 "[ . 1 . 2]" 1
193 1 26 CYS H 1 27 ASP H 3.450 . 3.450 2.937 2.825 3.114 . 0 0 "[ . 1 . 2]" 1
194 1 27 ASP HA 1 28 PHE H 4.180 . 4.180 3.507 3.461 3.581 . 0 0 "[ . 1 . 2]" 1
195 1 27 ASP HB3 1 28 PHE H 4.210 . 4.210 3.339 2.449 4.032 . 0 0 "[ . 1 . 2]" 1
196 1 27 ASP HB2 1 28 PHE H 4.050 . 4.050 3.343 2.671 4.066 0.016 2 0 "[ . 1 . 2]" 1
197 1 27 ASP H 1 28 PHE H 3.360 . 3.360 2.372 2.313 2.509 . 0 0 "[ . 1 . 2]" 1
198 1 28 PHE HA 1 29 VAL H 4.600 . 4.600 3.593 3.553 3.606 . 0 0 "[ . 1 . 2]" 1
199 1 28 PHE HB3 1 29 VAL H 5.100 . 5.100 2.277 2.035 2.821 . 0 0 "[ . 1 . 2]" 1
200 1 28 PHE HB2 1 29 VAL H 4.380 . 4.380 3.727 3.581 4.114 . 0 0 "[ . 1 . 2]" 1
201 1 28 PHE QD 1 29 VAL MG1 3.630 . 3.630 2.654 1.871 3.342 . 0 0 "[ . 1 . 2]" 1
202 1 28 PHE QE 1 29 VAL MG1 4.500 . 4.500 4.151 3.250 4.559 0.059 16 0 "[ . 1 . 2]" 1
203 1 28 PHE H 1 29 VAL H 3.750 . 3.750 2.958 2.690 3.186 . 0 0 "[ . 1 . 2]" 1
204 1 29 VAL HA 1 30 LYS H 4.440 . 4.440 3.532 3.485 3.593 . 0 0 "[ . 1 . 2]" 1
205 1 29 VAL HB 1 30 LYS H 4.080 . 4.080 3.998 3.576 4.187 0.107 6 0 "[ . 1 . 2]" 1
206 1 29 VAL MG2 1 30 LYS H 4.570 . 4.570 2.641 1.770 3.755 0.030 14 0 "[ . 1 . 2]" 1
207 1 29 VAL H 1 30 LYS H 3.800 . 3.800 2.732 2.534 2.922 . 0 0 "[ . 1 . 2]" 1
208 1 30 LYS HA 1 31 ASP H 4.330 . 4.330 3.511 3.475 3.559 . 0 0 "[ . 1 . 2]" 1
209 1 30 LYS QB 1 31 ASP H 4.010 . 4.010 2.878 2.486 3.519 . 0 0 "[ . 1 . 2]" 1
210 1 30 LYS H 1 31 ASP H 3.690 . 3.690 2.539 2.371 2.856 . 0 0 "[ . 1 . 2]" 1
211 1 31 ASP HA 1 32 ILE H 5.020 . 5.020 3.513 3.461 3.590 . 0 0 "[ . 1 . 2]" 1
212 1 31 ASP HB3 1 32 ILE H 4.950 . 4.950 3.198 2.567 3.803 . 0 0 "[ . 1 . 2]" 1
213 1 31 ASP HB2 1 32 ILE H 5.020 . 5.020 3.370 2.450 4.115 . 0 0 "[ . 1 . 2]" 1
214 1 31 ASP H 1 32 ILE H 3.970 . 3.970 2.572 2.396 2.944 . 0 0 "[ . 1 . 2]" 1
215 1 31 ASP HB3 1 32 ILE MG 4.890 . 4.890 3.351 2.695 4.939 0.049 1 0 "[ . 1 . 2]" 1
216 1 32 ILE HA 1 33 ARG H 4.330 . 4.330 3.007 2.723 3.262 . 0 0 "[ . 1 . 2]" 1
217 1 32 ILE H 1 33 ARG H 3.500 . 3.500 2.951 2.560 3.441 . 0 0 "[ . 1 . 2]" 1
218 1 33 ARG H 1 34 MET H 3.520 . 3.520 3.035 2.570 3.484 . 0 0 "[ . 1 . 2]" 1
219 1 33 ARG HA 1 34 MET H 3.880 . 3.880 2.750 2.425 3.137 . 0 0 "[ . 1 . 2]" 1
220 1 34 MET HA 1 35 ASN QB 5.500 . 5.500 4.116 3.921 4.448 . 0 0 "[ . 1 . 2]" 1
221 1 34 MET HG3 1 35 ASN H 5.700 . 5.700 4.397 2.735 5.321 . 0 0 "[ . 1 . 2]" 1
222 1 34 MET H 1 35 ASN H 5.200 . 5.200 4.446 4.265 4.587 . 0 0 "[ . 1 . 2]" 1
223 1 34 MET HA 1 35 ASN H 3.920 . 3.920 2.620 2.210 2.743 . 0 0 "[ . 1 . 2]" 1
224 1 34 MET QB 1 35 ASN H 3.950 . 3.950 2.277 1.976 3.440 . 0 0 "[ . 1 . 2]" 1
225 1 34 MET HG2 1 35 ASN H 5.020 . 5.020 4.283 3.837 4.790 . 0 0 "[ . 1 . 2]" 1
226 1 35 ASN HA 1 36 PRO QD 3.970 . 3.970 1.950 1.903 2.061 . 0 0 "[ . 1 . 2]" 1
227 1 36 PRO QB 1 37 PRO HA 4.500 . 4.500 4.576 4.484 4.649 0.149 5 0 "[ . 1 . 2]" 1
228 1 37 PRO HA 1 38 ALA H 2.770 . 2.770 2.292 2.222 2.435 . 0 0 "[ . 1 . 2]" 1
229 1 37 PRO QB 1 38 ALA H 4.950 . 4.950 3.113 2.676 3.460 . 0 0 "[ . 1 . 2]" 1
230 1 37 PRO QG 1 38 ALA H 4.830 . 4.830 4.563 4.262 4.752 . 0 0 "[ . 1 . 2]" 1
231 1 38 ALA HA 1 39 ASP H 3.670 . 3.670 3.254 2.534 3.575 . 0 0 "[ . 1 . 2]" 1
232 1 38 ALA MB 1 39 ASP HA 4.530 . 4.530 4.026 3.613 4.380 . 0 0 "[ . 1 . 2]" 1
233 1 38 ALA MB 1 39 ASP H 4.010 . 4.010 3.172 2.081 3.728 . 0 0 "[ . 1 . 2]" 1
234 1 39 ASP H 1 40 LYS H 3.210 . 3.210 2.390 1.834 3.141 . 0 0 "[ . 1 . 2]" 1
235 1 40 LYS HA 1 41 CYS H 4.140 . 4.140 3.476 3.105 3.594 . 0 0 "[ . 1 . 2]" 1
236 1 40 LYS QB 1 41 CYS H 5.020 . 5.020 2.777 1.922 3.747 . 0 0 "[ . 1 . 2]" 1
237 1 40 LYS HG2 1 41 CYS H 4.710 . 4.710 4.433 3.816 4.729 0.019 16 0 "[ . 1 . 2]" 1
238 1 40 LYS H 1 41 CYS H 2.950 . 2.950 2.252 1.816 2.690 . 0 0 "[ . 1 . 2]" 1
239 1 41 CYS HA 1 42 PRO HD3 4.060 . 4.060 2.508 2.150 3.153 . 0 0 "[ . 1 . 2]" 1
240 1 41 CYS HA 1 42 PRO HD2 3.880 . 3.880 2.137 2.003 2.433 . 0 0 "[ . 1 . 2]" 1
241 1 3 TYR QD 1 5 GLY H 5.500 . 5.500 3.671 1.875 5.452 . 0 0 "[ . 1 . 2]" 1
242 1 3 TYR QE 1 5 GLY H 5.500 . 5.500 4.579 2.907 5.574 0.074 2 0 "[ . 1 . 2]" 1
243 1 5 GLY HA3 1 10 GLU QB 4.640 . 4.640 3.172 1.785 4.659 0.019 12 0 "[ . 1 . 2]" 1
244 1 5 GLY HA3 1 10 GLU HG3 4.410 . 4.410 3.344 2.033 4.473 0.063 12 0 "[ . 1 . 2]" 1
245 1 5 GLY HA3 1 10 GLU HG2 4.600 . 4.600 4.134 2.783 4.627 0.027 14 0 "[ . 1 . 2]" 1
246 1 6 GLN H 1 10 GLU QB 4.950 . 4.950 3.747 2.406 4.737 . 0 0 "[ . 1 . 2]" 1
247 1 6 GLN H 1 10 GLU HG3 5.020 . 5.020 3.669 2.542 4.895 . 0 0 "[ . 1 . 2]" 1
248 1 7 THR HA 1 9 ALA H 5.200 . 5.200 4.228 3.595 4.906 . 0 0 "[ . 1 . 2]" 1
249 1 7 THR HB 1 9 ALA H 3.620 . 3.620 2.856 2.464 3.467 . 0 0 "[ . 1 . 2]" 1
250 1 7 THR MG 1 9 ALA H 5.300 . 5.300 4.310 3.926 4.694 . 0 0 "[ . 1 . 2]" 1
251 1 7 THR MG 1 10 GLU HG2 5.200 . 5.200 4.325 3.163 5.226 0.026 16 0 "[ . 1 . 2]" 1
252 1 7 THR MG 1 10 GLU H 5.200 . 5.200 4.544 4.078 4.978 . 0 0 "[ . 1 . 2]" 1
253 1 7 THR HB 1 10 GLU H 4.600 . 4.600 3.681 2.579 4.653 0.053 12 0 "[ . 1 . 2]" 1
254 1 7 THR H 1 10 GLU H 5.000 . 5.000 3.932 3.051 4.541 . 0 0 "[ . 1 . 2]" 1
255 1 7 THR H 1 10 GLU QB 3.780 . 3.780 3.132 1.961 3.896 0.116 11 0 "[ . 1 . 2]" 1
256 1 7 THR H 1 10 GLU HG3 4.410 . 4.410 3.395 1.960 4.428 0.018 17 0 "[ . 1 . 2]" 1
257 1 7 THR H 1 10 GLU HG2 4.830 . 4.830 3.441 1.873 4.612 . 0 0 "[ . 1 . 2]" 1
258 1 7 THR H 1 11 CYS H 5.090 . 5.090 4.629 3.514 5.083 . 0 0 "[ . 1 . 2]" 1
259 1 8 GLY HA2 1 11 CYS H 4.230 . 4.230 3.427 2.970 4.254 0.024 16 0 "[ . 1 . 2]" 1
260 1 9 ALA HA 1 11 CYS H 4.740 . 4.740 4.546 4.089 4.776 0.036 5 0 "[ . 1 . 2]" 1
261 1 9 ALA HA 1 12 TYR HB3 4.440 . 4.440 2.873 1.843 3.922 . 0 0 "[ . 1 . 2]" 1
262 1 9 ALA HA 1 12 TYR HB2 4.310 . 4.310 3.011 2.258 3.954 . 0 0 "[ . 1 . 2]" 1
263 1 9 ALA HA 1 12 TYR H 4.180 . 4.180 3.564 3.121 3.908 . 0 0 "[ . 1 . 2]" 1
264 1 10 GLU H 1 12 TYR H 4.700 . 4.700 3.947 3.610 4.320 . 0 0 "[ . 1 . 2]" 1
265 1 10 GLU HA 1 13 SER H 5.000 . 5.000 4.371 3.679 5.034 0.034 12 0 "[ . 1 . 2]" 1
266 1 11 CYS HA 1 14 TRP H 5.000 . 5.000 3.278 2.951 3.731 . 0 0 "[ . 1 . 2]" 1
267 1 12 TYR HA 1 15 CYS QB 5.000 . 5.000 3.605 2.028 4.310 . 0 0 "[ . 1 . 2]" 1
268 1 12 TYR QD 1 16 ILE HB 5.200 . 5.200 4.980 4.397 5.211 0.011 17 0 "[ . 1 . 2]" 1
269 1 12 TYR QD 1 16 ILE MD 4.080 . 4.080 3.127 2.252 3.661 . 0 0 "[ . 1 . 2]" 1
270 1 12 TYR QD 1 16 ILE MG 5.000 . 5.000 4.948 4.783 5.083 0.083 5 0 "[ . 1 . 2]" 1
271 1 12 TYR QD 1 16 ILE QG 3.920 . 3.920 2.861 2.433 3.275 . 0 0 "[ . 1 . 2]" 1
272 1 13 SER HA 1 16 ILE HB 4.310 . 4.310 3.359 2.865 4.018 . 0 0 "[ . 1 . 2]" 1
273 1 13 SER HA 1 16 ILE MD 4.730 . 4.730 4.328 3.044 4.792 0.062 19 0 "[ . 1 . 2]" 1
274 1 13 SER HA 1 16 ILE MG 4.770 . 4.770 4.388 3.989 4.800 0.030 11 0 "[ . 1 . 2]" 1
275 1 13 SER HA 1 16 ILE H 4.030 . 4.030 3.964 3.613 4.093 0.063 20 0 "[ . 1 . 2]" 1
276 1 13 SER HA 1 16 ILE QG 4.050 . 4.050 3.182 2.597 4.054 0.004 3 0 "[ . 1 . 2]" 1
277 1 11 CYS HA 1 14 TRP HE3 5.500 . 5.500 4.650 3.640 5.509 0.009 2 0 "[ . 1 . 2]" 1
278 1 14 TRP HA 1 17 LYS H 4.390 . 4.390 3.431 3.129 3.977 . 0 0 "[ . 1 . 2]" 1
279 1 14 TRP HE1 1 18 GLN HE21 5.050 . 5.050 4.615 3.524 5.082 0.032 11 0 "[ . 1 . 2]" 1
280 1 14 TRP HE1 1 18 GLN HE22 5.050 . 5.050 4.701 3.374 5.058 0.008 7 0 "[ . 1 . 2]" 1
281 1 15 CYS HA 1 18 GLN HE21 5.500 . 5.500 4.455 3.290 5.475 . 0 0 "[ . 1 . 2]" 1
282 1 16 ILE HA 1 18 GLN H 4.800 . 4.800 3.798 3.360 4.385 . 0 0 "[ . 1 . 2]" 1
283 1 16 ILE MG 1 19 ASP H 5.700 . 5.700 3.774 3.233 4.389 . 0 0 "[ . 1 . 2]" 1
284 1 16 ILE HA 1 19 ASP H 4.600 . 4.600 3.618 3.080 4.191 . 0 0 "[ . 1 . 2]" 1
285 1 16 ILE HA 1 20 LEU H 4.230 . 4.230 4.081 3.697 4.309 0.079 15 0 "[ . 1 . 2]" 1
286 1 16 ILE MD 1 22 LYS HA 3.840 . 3.840 2.522 1.811 3.104 . 0 0 "[ . 1 . 2]" 1
287 1 16 ILE MD 1 22 LYS H 4.950 . 4.950 4.588 3.991 4.945 . 0 0 "[ . 1 . 2]" 1
288 1 16 ILE MG 1 22 LYS HA 4.680 . 4.680 3.749 3.106 4.346 . 0 0 "[ . 1 . 2]" 1
289 1 17 LYS HA 1 19 ASP H 3.830 . 3.830 3.695 3.376 3.898 0.068 9 0 "[ . 1 . 2]" 1
290 1 17 LYS QB 1 19 ASP H 5.960 . 5.960 4.534 4.152 4.834 . 0 0 "[ . 1 . 2]" 1
291 1 17 LYS HG2 1 19 ASP H 5.700 . 5.700 5.432 4.895 5.762 0.062 8 0 "[ . 1 . 2]" 1
292 1 17 LYS H 1 19 ASP H 4.860 . 4.860 4.238 3.772 4.624 . 0 0 "[ . 1 . 2]" 1
293 1 18 GLN HB2 1 20 LEU MD1 4.290 . 4.290 3.073 2.652 4.197 . 0 0 "[ . 1 . 2]" 1
294 1 18 GLN HB2 1 20 LEU H 5.200 . 5.200 3.414 2.663 4.811 . 0 0 "[ . 1 . 2]" 1
295 1 18 GLN HG2 1 20 LEU MD1 4.500 . 4.500 4.073 1.819 4.554 0.054 3 0 "[ . 1 . 2]" 1
296 1 18 GLN H 1 20 LEU H 4.930 . 4.930 4.597 4.177 4.986 0.056 8 0 "[ . 1 . 2]" 1
297 1 18 GLN H 1 20 LEU HG 5.360 . 5.360 4.467 4.032 5.482 0.122 3 0 "[ . 1 . 2]" 1
298 1 18 GLN HB2 1 20 LEU HG 4.290 . 4.290 2.449 1.817 4.288 . 0 0 "[ . 1 . 2]" 1
299 1 20 LEU QB 1 24 TRP HD1 5.430 . 5.430 2.729 2.186 4.339 . 0 0 "[ . 1 . 2]" 1
300 1 20 LEU MD1 1 24 TRP HD1 4.270 . 4.270 3.956 2.853 4.305 0.035 12 0 "[ . 1 . 2]" 1
301 1 20 LEU MD1 1 24 TRP HE1 4.680 . 4.680 3.561 2.296 4.352 . 0 0 "[ . 1 . 2]" 1
302 1 20 LEU MD1 1 24 TRP HE3 4.500 . 4.500 2.964 2.365 4.026 . 0 0 "[ . 1 . 2]" 1
303 1 20 LEU MD1 1 24 TRP HH2 5.200 . 5.200 3.780 3.191 4.671 . 0 0 "[ . 1 . 2]" 1
304 1 20 LEU MD1 1 24 TRP HZ3 4.750 . 4.750 3.594 3.125 4.394 . 0 0 "[ . 1 . 2]" 1
305 1 20 LEU MD2 1 24 TRP HD1 5.020 . 5.020 4.589 1.958 5.160 0.140 2 0 "[ . 1 . 2]" 1
306 1 20 LEU HG 1 24 TRP HD1 4.880 . 4.880 3.775 2.447 4.940 0.060 19 0 "[ . 1 . 2]" 1
307 1 20 LEU HG 1 24 TRP HE3 4.880 . 4.880 4.934 4.883 4.992 0.112 3 0 "[ . 1 . 2]" 1
308 1 21 SER HA 1 24 TRP H 4.500 . 4.500 4.334 4.151 4.525 0.025 10 0 "[ . 1 . 2]" 1
309 1 21 SER H 1 24 TRP HB3 5.300 . 5.300 2.539 1.975 3.391 . 0 0 "[ . 1 . 2]" 1
310 1 21 SER H 1 24 TRP HB2 4.680 . 4.680 3.279 2.468 4.225 . 0 0 "[ . 1 . 2]" 1
311 1 22 LYS HA 1 25 CYS H 4.030 . 4.030 4.001 3.755 4.111 0.081 16 0 "[ . 1 . 2]" 1
312 1 22 LYS HA 1 25 CYS HB3 5.330 . 5.330 4.435 3.548 6.305 0.975 11 2 "[ . - 1+ . 2]" 1
313 1 22 LYS HA 1 25 CYS HB2 5.330 . 5.330 4.919 4.172 5.394 0.064 13 0 "[ . 1 . 2]" 1
314 1 22 LYS HA 1 26 CYS H 4.640 . 4.640 4.595 4.180 4.704 0.064 14 0 "[ . 1 . 2]" 1
315 1 23 ASP H 1 25 CYS H 4.500 . 4.500 4.518 4.269 4.584 0.084 13 0 "[ . 1 . 2]" 1
316 1 23 ASP HA 1 26 CYS HB3 4.950 . 4.950 3.111 2.011 4.097 . 0 0 "[ . 1 . 2]" 1
317 1 23 ASP HA 1 26 CYS HB2 4.830 . 4.830 2.280 1.831 2.960 . 0 0 "[ . 1 . 2]" 1
318 1 23 ASP HA 1 26 CYS H 4.100 . 4.100 3.315 3.027 3.872 . 0 0 "[ . 1 . 2]" 1
319 1 24 TRP HA 1 27 ASP HB2 4.890 . 4.890 4.455 3.569 4.923 0.033 9 0 "[ . 1 . 2]" 1
320 1 24 TRP HA 1 27 ASP H 5.580 . 5.580 4.394 3.891 5.033 . 0 0 "[ . 1 . 2]" 1
321 1 24 TRP HE3 1 28 PHE H 5.240 . 5.240 5.017 4.130 5.342 0.102 11 0 "[ . 1 . 2]" 1
322 1 25 CYS HA 1 28 PHE HB3 4.890 . 4.890 2.020 1.820 2.413 . 0 0 "[ . 1 . 2]" 1
323 1 25 CYS HA 1 28 PHE HB2 4.500 . 4.500 2.615 2.041 3.625 . 0 0 "[ . 1 . 2]" 1
324 1 25 CYS HA 1 28 PHE QD 5.020 . 5.020 3.556 2.932 4.023 . 0 0 "[ . 1 . 2]" 1
325 1 25 CYS HA 1 28 PHE H 3.880 . 3.880 2.855 2.561 3.252 . 0 0 "[ . 1 . 2]" 1
326 1 25 CYS HA 1 29 VAL H 4.800 . 4.800 3.829 3.366 4.374 . 0 0 "[ . 1 . 2]" 1
327 1 27 ASP HA 1 30 LYS H 4.570 . 4.570 3.556 3.268 4.016 . 0 0 "[ . 1 . 2]" 1
328 1 27 ASP HA 1 31 ASP H 4.520 . 4.520 4.255 3.759 4.554 0.034 5 0 "[ . 1 . 2]" 1
329 1 28 PHE HA 1 31 ASP HB3 5.020 . 5.020 3.773 2.590 4.800 . 0 0 "[ . 1 . 2]" 1
330 1 28 PHE HA 1 31 ASP HB2 4.780 . 4.780 2.938 2.089 3.763 . 0 0 "[ . 1 . 2]" 1
331 1 28 PHE HA 1 31 ASP H 4.000 . 4.000 3.514 3.139 3.895 . 0 0 "[ . 1 . 2]" 1
332 1 28 PHE QE 1 32 ILE MD 4.310 . 4.310 3.399 2.213 4.288 . 0 0 "[ . 1 . 2]" 1
333 1 28 PHE QE 1 32 ILE MG 4.270 . 4.270 3.535 2.522 4.265 . 0 0 "[ . 1 . 2]" 1
334 1 29 VAL HA 1 32 ILE MD 4.500 . 4.500 2.410 1.900 3.388 . 0 0 "[ . 1 . 2]" 1
335 1 29 VAL HA 1 32 ILE QG 4.230 . 4.230 2.135 1.841 2.686 . 0 0 "[ . 1 . 2]" 1
336 1 29 VAL HA 1 32 ILE H 4.700 . 4.700 3.549 3.031 3.979 . 0 0 "[ . 1 . 2]" 1
337 1 29 VAL MG2 1 32 ILE MD 4.730 . 4.730 3.652 1.856 4.759 0.029 1 0 "[ . 1 . 2]" 1
338 1 29 VAL MG1 1 32 ILE MD 4.950 . 4.950 3.991 2.588 4.989 0.039 1 0 "[ . 1 . 2]" 1
339 1 29 VAL MG2 1 34 MET H 4.830 . 4.830 4.349 3.069 4.886 0.056 15 0 "[ . 1 . 2]" 1
340 1 29 VAL MG2 1 34 MET QB 4.000 . 4.000 2.904 1.724 3.792 0.076 10 0 "[ . 1 . 2]" 1
341 1 30 LYS HA 1 34 MET H 4.000 . 4.000 3.219 2.376 3.856 . 0 0 "[ . 1 . 2]" 1
342 1 31 ASP H 1 33 ARG H 4.700 . 4.700 4.449 3.904 4.784 0.084 6 0 "[ . 1 . 2]" 1
343 1 31 ASP HA 1 33 ARG H 4.700 . 4.700 3.577 3.421 3.760 . 0 0 "[ . 1 . 2]" 1
344 1 32 ILE QG 1 34 MET HG3 4.600 . 4.600 2.841 1.953 4.282 . 0 0 "[ . 1 . 2]" 1
345 1 32 ILE MD 1 34 MET HG3 4.830 . 4.830 2.201 1.761 4.750 0.039 7 0 "[ . 1 . 2]" 1
346 1 32 ILE MD 1 34 MET H 5.700 . 5.700 4.422 3.428 5.192 . 0 0 "[ . 1 . 2]" 1
347 1 32 ILE QG 1 34 MET H . . 4.730 3.074 1.988 4.549 . 0 0 "[ . 1 . 2]" 1
348 1 32 ILE HB 1 34 MET HG2 4.330 . 4.330 3.856 1.943 4.365 0.035 16 0 "[ . 1 . 2]" 1
349 1 37 PRO QB 1 39 ASP H 5.500 . 5.500 2.795 2.243 3.957 . 0 0 "[ . 1 . 2]" 1
350 1 37 PRO QG 1 39 ASP H 5.500 . 5.500 4.115 3.214 5.430 . 0 0 "[ . 1 . 2]" 1
351 1 37 PRO QG 1 40 LYS HG3 4.600 . 4.600 3.650 1.876 4.538 . 0 0 "[ . 1 . 2]" 1
352 1 37 PRO QG 1 40 LYS HG2 3.930 . 3.930 3.306 1.923 3.968 0.038 17 0 "[ . 1 . 2]" 1
353 1 37 PRO QG 1 40 LYS H 4.360 . 4.360 3.472 2.747 4.200 . 0 0 "[ . 1 . 2]" 1
354 1 37 PRO QG 1 41 CYS H 5.300 . 5.300 3.980 2.913 5.276 . 0 0 "[ . 1 . 2]" 1
355 1 38 ALA MB 1 40 LYS H 5.510 . 5.510 4.610 4.167 5.195 . 0 0 "[ . 1 . 2]" 1
356 1 38 ALA HA 1 40 LYS H 4.800 . 4.800 3.904 3.290 4.476 . 0 0 "[ . 1 . 2]" 1
357 1 38 ALA HA 1 41 CYS H 4.140 . 4.140 3.879 3.432 4.208 0.068 17 0 "[ . 1 . 2]" 1
358 1 39 ASP H 1 41 CYS H 4.600 . 4.600 4.020 2.579 4.615 0.015 20 0 "[ . 1 . 2]" 1
359 1 6 GLN HA 1 34 MET ME 4.530 . 4.530 3.933 2.305 4.533 0.003 11 0 "[ . 1 . 2]" 1
360 1 7 THR H 1 34 MET ME 5.300 . 5.300 4.277 3.109 5.113 . 0 0 "[ . 1 . 2]" 1
361 1 8 GLY HA3 1 29 VAL MG2 5.000 . 5.000 2.767 1.776 3.766 0.024 6 0 "[ . 1 . 2]" 1
362 1 8 GLY HA3 1 29 VAL MG1 5.000 . 5.000 3.732 2.745 4.590 . 0 0 "[ . 1 . 2]" 1
363 1 8 GLY HA2 1 29 VAL MG2 4.690 . 4.690 3.388 1.774 4.745 0.055 13 0 "[ . 1 . 2]" 1
364 1 8 GLY HA2 1 29 VAL MG1 4.830 . 4.830 3.922 2.453 4.773 . 0 0 "[ . 1 . 2]" 1
365 1 8 GLY HA2 1 34 MET QB 4.490 . 4.490 3.055 2.218 3.775 . 0 0 "[ . 1 . 2]" 1
366 1 8 GLY H 1 34 MET QB 5.190 . 5.190 3.021 2.326 3.774 . 0 0 "[ . 1 . 2]" 1
367 1 8 GLY HA3 1 35 ASN H 5.510 . 5.510 3.652 2.388 5.058 . 0 0 "[ . 1 . 2]" 1
368 1 8 GLY HA2 1 35 ASN H 5.360 . 5.360 4.648 3.209 5.407 0.047 20 0 "[ . 1 . 2]" 1
369 1 9 ALA H 1 29 VAL MG2 5.500 . 5.500 4.582 3.578 5.528 0.028 5 0 "[ . 1 . 2]" 1
370 1 9 ALA H 1 34 MET QB 5.360 . 5.360 4.810 3.968 5.365 0.005 1 0 "[ . 1 . 2]" 1
371 1 9 ALA HA 1 37 PRO HD2 4.240 . 4.240 3.799 3.163 4.271 0.031 4 0 "[ . 1 . 2]" 1
372 1 11 CYS HB3 1 28 PHE QE 4.470 . 4.470 3.420 2.061 4.338 . 0 0 "[ . 1 . 2]" 1
373 1 12 TYR QD 1 25 CYS HB3 4.330 . 4.330 3.243 2.139 3.814 . 0 0 "[ . 1 . 2]" 1
374 1 12 TYR QD 1 25 CYS HB2 4.330 . 4.330 4.197 3.173 4.483 0.153 10 0 "[ . 1 . 2]" 1
375 1 12 TYR HA 1 25 CYS HB3 5.000 . 5.000 4.369 3.353 4.988 . 0 0 "[ . 1 . 2]" 1
376 1 12 TYR QD 1 26 CYS HA 4.500 . 4.500 4.161 3.024 4.554 0.054 3 0 "[ . 1 . 2]" 1
377 1 12 TYR HB3 1 29 VAL MG1 4.250 . 4.250 4.139 3.266 4.430 0.180 10 0 "[ . 1 . 2]" 1
378 1 12 TYR HB2 1 29 VAL MG1 4.250 . 4.250 2.839 1.848 3.723 . 0 0 "[ . 1 . 2]" 1
379 1 12 TYR HA 1 29 VAL MG2 4.670 . 4.670 4.469 3.441 5.020 0.350 20 0 "[ . 1 . 2]" 1
380 1 12 TYR HA 1 29 VAL MG1 4.380 . 4.380 2.930 2.261 3.465 . 0 0 "[ . 1 . 2]" 1
381 1 12 TYR QD 1 29 VAL MG1 4.050 . 4.050 3.087 1.779 3.971 0.021 10 0 "[ . 1 . 2]" 1
382 1 12 TYR H 1 29 VAL MG2 5.200 . 5.200 4.481 2.910 5.260 0.060 15 0 "[ . 1 . 2]" 1
383 1 12 TYR H 1 29 VAL MG1 4.270 . 4.270 3.725 3.068 4.339 0.069 20 0 "[ . 1 . 2]" 1
384 1 12 TYR QD 1 37 PRO QG 4.560 . 4.560 3.780 3.012 4.585 0.025 20 0 "[ . 1 . 2]" 1
385 1 12 TYR QD 1 40 LYS HG2 4.460 . 4.460 3.946 2.481 4.520 0.060 6 0 "[ . 1 . 2]" 1
386 1 12 TYR QD 1 40 LYS QB 5.290 . 5.290 3.928 2.255 5.132 . 0 0 "[ . 1 . 2]" 1
387 1 14 TRP HZ3 1 28 PHE QE 4.830 . 4.830 3.273 2.626 4.805 . 0 0 "[ . 1 . 2]" 1
388 1 14 TRP HZ3 1 28 PHE HZ 4.780 . 4.780 2.874 1.851 4.746 . 0 0 "[ . 1 . 2]" 1
389 1 15 CYS QB 1 25 CYS HB3 5.580 . 5.580 3.677 2.247 4.960 . 0 0 "[ . 1 . 2]" 1
390 1 15 CYS HA 1 25 CYS HB2 5.500 . 5.500 4.782 3.940 5.584 0.084 10 0 "[ . 1 . 2]" 1
391 1 15 CYS HA 1 28 PHE QD 5.020 . 5.020 4.787 4.287 5.035 0.015 10 0 "[ . 1 . 2]" 1
392 1 15 CYS HA 1 28 PHE QE 5.100 . 5.100 4.640 3.811 5.072 . 0 0 "[ . 1 . 2]" 1
393 1 15 CYS QB 1 28 PHE QD 4.410 . 4.410 2.663 2.076 3.342 . 0 0 "[ . 1 . 2]" 1
394 1 15 CYS QB 1 28 PHE QE 4.500 . 4.500 2.977 2.125 3.859 . 0 0 "[ . 1 . 2]" 1
395 1 16 ILE MD 1 25 CYS HB3 5.200 . 5.200 2.622 1.747 4.578 0.053 19 0 "[ . 1 . 2]" 1
396 1 16 ILE MD 1 25 CYS HB2 4.600 . 4.600 2.897 1.968 4.330 . 0 0 "[ . 1 . 2]" 1
397 1 16 ILE MG 1 25 CYS H 5.300 . 5.300 5.230 4.566 5.373 0.073 1 0 "[ . 1 . 2]" 1
398 1 29 VAL MG2 1 35 ASN H 5.100 . 5.100 4.622 3.341 5.149 0.049 4 0 "[ . 1 . 2]" 1
399 1 29 VAL MG2 1 36 PRO QG 5.500 . 5.500 3.636 2.530 4.954 . 0 0 "[ . 1 . 2]" 1
400 1 29 VAL MG2 1 36 PRO QD 4.440 . 4.440 3.463 2.551 4.462 0.022 4 0 "[ . 1 . 2]" 1
401 1 29 VAL MG2 1 37 PRO HD3 4.780 . 4.780 3.832 2.704 4.570 . 0 0 "[ . 1 . 2]" 1
402 1 29 VAL MG2 1 37 PRO HD2 4.830 . 4.830 3.649 2.273 4.758 . 0 0 "[ . 1 . 2]" 1
403 1 29 VAL MG1 1 37 PRO HD3 4.830 . 4.830 4.447 3.513 4.852 0.022 4 0 "[ . 1 . 2]" 1
404 1 29 VAL MG1 1 37 PRO HD2 4.830 . 4.830 4.054 3.184 4.817 . 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 8
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 3.603
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0067
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0225
_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 8 GLY 0.078 0.069 11 0 "[ . 1 . 2]"
1 11 CYS 0.051 0.033 20 0 "[ . 1 . 2]"
1 12 TYR 0.078 0.069 11 0 "[ . 1 . 2]"
1 15 CYS 0.051 0.033 20 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASP 0.051 0.031 1 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASP 0.051 0.031 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 8 GLY O 1 12 TYR H 2.400 . 2.600 2.030 1.531 2.592 0.069 11 0 "[ . 1 . 2]" 2
2 1 8 GLY O 1 12 TYR N 3.300 2.500 3.500 2.899 2.493 3.498 0.007 11 0 "[ . 1 . 2]" 2
3 1 11 CYS O 1 15 CYS H 2.400 . 2.600 2.344 1.819 2.633 0.033 20 0 "[ . 1 . 2]" 2
4 1 11 CYS O 1 15 CYS N 3.300 2.500 3.500 3.232 2.796 3.476 . 0 0 "[ . 1 . 2]" 2
5 1 25 CYS O 1 29 VAL H 2.400 . 2.600 2.268 2.045 2.544 . 0 0 "[ . 1 . 2]" 2
6 1 25 CYS O 1 29 VAL N 3.300 2.500 3.500 3.144 2.970 3.438 . 0 0 "[ . 1 . 2]" 2
7 1 27 ASP O 1 31 ASP H 2.400 . 2.600 2.202 1.823 2.631 0.031 1 0 "[ . 1 . 2]" 2
8 1 27 ASP O 1 31 ASP N 3.300 2.500 3.500 2.946 2.553 3.314 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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