NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371827 |
1cw5   |
4506 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cw5
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 216
_Distance_constraint_stats_list.Viol_count 294
_Distance_constraint_stats_list.Viol_total 514.236
_Distance_constraint_stats_list.Viol_max 1.245
_Distance_constraint_stats_list.Viol_rms 0.0480
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0875
_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 VAL 10.758 1.245 4 9 "[* +. * 1 * .-****]"
1 2 ASN 7.111 1.245 4 7 "[* +. 1 * .-* **]"
1 3 TYR 4.004 0.723 18 2 "[ . - 1 . + 2]"
1 5 ASN 0.181 0.121 9 0 "[ . 1 . 2]"
1 6 GLY 0.589 0.208 14 0 "[ . 1 . 2]"
1 7 VAL 0.485 0.208 14 0 "[ . 1 . 2]"
1 8 SER 0.349 0.185 16 0 "[ . 1 . 2]"
1 9 CYS 0.349 0.185 16 0 "[ . 1 . 2]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 1.126 0.200 11 0 "[ . 1 . 2]"
1 16 VAL 1.851 0.254 20 0 "[ . 1 . 2]"
1 17 ASN 1.421 0.254 20 0 "[ . 1 . 2]"
1 18 TRP 0.342 0.097 13 0 "[ . 1 . 2]"
1 19 GLY 0.634 0.127 6 0 "[ . 1 . 2]"
1 20 GLN 0.910 0.127 6 0 "[ . 1 . 2]"
1 21 ALA 0.404 0.064 17 0 "[ . 1 . 2]"
1 22 PHE 0.441 0.071 6 0 "[ . 1 . 2]"
1 23 GLN 1.841 0.191 6 0 "[ . 1 . 2]"
1 24 GLU 0.929 0.139 17 0 "[ . 1 . 2]"
1 25 ARG 0.022 0.017 6 0 "[ . 1 . 2]"
1 26 TYR 2.721 0.223 19 0 "[ . 1 . 2]"
1 27 THR 1.015 0.223 19 0 "[ . 1 . 2]"
1 28 ALA 0.990 0.113 19 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ILE 0.957 0.114 5 0 "[ . 1 . 2]"
1 31 ASN 1.026 0.079 6 0 "[ . 1 . 2]"
1 32 SER 1.957 0.152 14 0 "[ . 1 . 2]"
1 33 PHE 0.508 0.065 5 0 "[ . 1 . 2]"
1 34 VAL 2.696 0.152 14 0 "[ . 1 . 2]"
1 35 SER 0.223 0.043 6 0 "[ . 1 . 2]"
1 36 GLY 0.444 0.050 15 0 "[ . 1 . 2]"
1 37 VAL 0.627 0.054 13 0 "[ . 1 . 2]"
1 38 ALA 0.152 0.054 5 0 "[ . 1 . 2]"
1 39 SER 0.395 0.045 20 0 "[ . 1 . 2]"
1 40 GLY 0.173 0.054 5 0 "[ . 1 . 2]"
1 41 ALA 0.465 0.054 13 0 "[ . 1 . 2]"
1 42 GLY 0.265 0.078 13 0 "[ . 1 . 2]"
1 43 SER 0.275 0.078 13 0 "[ . 1 . 2]"
1 44 ILE 1.014 0.192 3 0 "[ . 1 . 2]"
1 45 GLY 0.219 0.064 20 0 "[ . 1 . 2]"
1 46 ARG 0.886 0.192 3 0 "[ . 1 . 2]"
1 47 ARG 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 5 ASN H 1 6 GLY H 2.500 . 3.000 2.516 1.980 3.121 0.121 9 0 "[ . 1 . 2]" 1
2 1 6 GLY H 1 7 VAL H 2.500 . 3.000 2.596 1.845 3.208 0.208 14 0 "[ . 1 . 2]" 1
3 1 7 VAL H 1 8 SER H 4.500 . 5.000 3.445 1.933 4.565 . 0 0 "[ . 1 . 2]" 1
4 1 8 SER H 1 9 CYS H 3.500 . 4.000 3.634 2.023 4.185 0.185 16 0 "[ . 1 . 2]" 1
5 1 16 VAL H 1 17 ASN H 3.500 . 4.000 3.602 1.982 4.254 0.254 20 0 "[ . 1 . 2]" 1
6 1 18 TRP H 1 19 GLY H 2.500 . 3.000 2.746 2.268 3.051 0.051 20 0 "[ . 1 . 2]" 1
7 1 19 GLY H 1 20 GLN H 2.500 . 3.000 2.697 2.108 3.127 0.127 6 0 "[ . 1 . 2]" 1
8 1 21 ALA H 1 22 PHE H 2.500 . 3.000 2.914 2.683 3.056 0.056 2 0 "[ . 1 . 2]" 1
9 1 23 GLN H 1 24 GLU H 2.500 . 3.000 2.516 2.415 2.696 . 0 0 "[ . 1 . 2]" 1
10 1 24 GLU H 1 25 ARG H 2.500 . 3.000 2.438 2.317 2.562 . 0 0 "[ . 1 . 2]" 1
11 1 25 ARG H 1 26 TYR H 2.500 . 3.000 2.621 2.537 2.880 . 0 0 "[ . 1 . 2]" 1
12 1 26 TYR H 1 27 THR H 2.500 . 3.000 2.808 2.631 2.948 . 0 0 "[ . 1 . 2]" 1
13 1 27 THR H 1 28 ALA H 2.500 . 3.000 2.729 2.575 2.794 . 0 0 "[ . 1 . 2]" 1
14 1 28 ALA H 1 29 GLY H 2.500 . 3.000 2.718 2.391 2.871 . 0 0 "[ . 1 . 2]" 1
15 1 30 ILE H 1 31 ASN H 2.500 . 3.000 2.666 2.468 2.870 . 0 0 "[ . 1 . 2]" 1
16 1 32 SER H 1 33 PHE H 2.500 . 3.000 2.703 2.579 2.846 . 0 0 "[ . 1 . 2]" 1
17 1 33 PHE H 1 34 VAL H 2.500 . 3.000 2.713 2.645 2.840 . 0 0 "[ . 1 . 2]" 1
18 1 34 VAL H 1 35 SER H 2.500 . 3.000 2.825 2.699 2.901 . 0 0 "[ . 1 . 2]" 1
19 1 35 SER H 1 36 GLY H 2.500 . 3.000 2.884 2.693 3.043 0.043 6 0 "[ . 1 . 2]" 1
20 1 36 GLY H 1 37 VAL H 2.500 . 3.000 2.779 2.670 2.940 . 0 0 "[ . 1 . 2]" 1
21 1 37 VAL H 1 38 ALA H 2.500 . 3.000 2.450 2.327 2.663 . 0 0 "[ . 1 . 2]" 1
22 1 38 ALA H 1 39 SER H 2.500 . 3.000 2.460 2.396 2.549 . 0 0 "[ . 1 . 2]" 1
23 1 39 SER H 1 40 GLY H 2.500 . 3.000 2.586 2.444 2.765 . 0 0 "[ . 1 . 2]" 1
24 1 40 GLY H 1 41 ALA H 2.500 . 3.000 2.254 1.964 2.859 . 0 0 "[ . 1 . 2]" 1
25 1 41 ALA H 1 42 GLY H 2.500 . 3.000 2.689 2.239 3.053 0.053 3 0 "[ . 1 . 2]" 1
26 1 42 GLY H 1 43 SER H 2.500 . 3.000 2.628 2.114 3.078 0.078 13 0 "[ . 1 . 2]" 1
27 1 43 SER H 1 44 ILE H 2.500 . 3.000 2.715 2.054 3.036 0.036 11 0 "[ . 1 . 2]" 1
28 1 44 ILE H 1 45 GLY H 2.500 . 3.000 2.613 1.903 3.048 0.048 11 0 "[ . 1 . 2]" 1
29 1 45 GLY H 1 46 ARG H 2.500 . 3.000 2.626 1.919 3.064 0.064 20 0 "[ . 1 . 2]" 1
30 1 24 GLU H 1 26 TYR H 3.500 . 4.300 4.304 4.164 4.439 0.139 17 0 "[ . 1 . 2]" 1
31 1 26 TYR H 1 28 ALA H 3.500 . 4.300 4.002 3.760 4.333 0.033 19 0 "[ . 1 . 2]" 1
32 1 34 VAL H 1 36 GLY H 3.500 . 4.300 4.081 3.710 4.350 0.050 15 0 "[ . 1 . 2]" 1
33 1 38 ALA H 1 40 GLY H 3.500 . 4.300 4.246 3.995 4.354 0.054 5 0 "[ . 1 . 2]" 1
34 1 39 SER H 1 41 ALA H 3.500 . 4.300 4.164 3.674 4.345 0.045 20 0 "[ . 1 . 2]" 1
35 1 22 PHE H 1 25 ARG H 4.500 . 5.000 4.800 4.712 4.901 . 0 0 "[ . 1 . 2]" 1
36 1 23 GLN H 1 26 TYR H 4.500 . 5.000 4.583 4.457 4.708 . 0 0 "[ . 1 . 2]" 1
37 1 28 ALA H 1 31 ASN H 4.500 . 5.000 4.586 4.449 4.716 . 0 0 "[ . 1 . 2]" 1
38 1 31 ASN H 1 34 VAL H 4.500 . 5.000 4.995 4.890 5.079 0.079 6 0 "[ . 1 . 2]" 1
39 1 35 SER H 1 38 ALA H 4.500 . 5.000 4.510 4.468 4.585 . 0 0 "[ . 1 . 2]" 1
40 1 1 VAL MG1 1 3 TYR QD 4.500 . 6.000 4.271 1.309 6.723 0.723 18 1 "[ . 1 . + 2]" 1
41 1 1 VAL MG2 1 3 TYR QD 4.500 . 6.000 4.534 1.502 6.409 0.409 15 0 "[ . 1 . 2]" 1
42 1 1 VAL MG1 1 3 TYR QE 4.500 . 6.000 4.433 2.121 6.665 0.665 8 1 "[ . + 1 . 2]" 1
43 1 1 VAL MG2 1 3 TYR QE 4.500 . 6.000 4.644 1.306 5.699 0.494 17 0 "[ . 1 . 2]" 1
44 1 3 TYR QD 1 7 VAL MG1 4.500 . 6.000 3.043 1.876 4.602 . 0 0 "[ . 1 . 2]" 1
45 1 3 TYR QE 1 7 VAL MG1 4.500 . 6.000 3.603 2.228 4.617 . 0 0 "[ . 1 . 2]" 1
46 1 3 TYR QD 1 7 VAL HB 4.500 . 6.000 4.358 2.385 5.732 . 0 0 "[ . 1 . 2]" 1
47 1 18 TRP H 1 18 TRP HE3 3.500 . 4.000 3.597 2.592 4.097 0.097 13 0 "[ . 1 . 2]" 1
48 1 18 TRP H 1 18 TRP HB3 3.500 . 4.000 3.242 2.436 3.928 . 0 0 "[ . 1 . 2]" 1
49 1 18 TRP H 1 18 TRP HB2 3.500 . 4.000 2.551 2.077 3.929 . 0 0 "[ . 1 . 2]" 1
50 1 18 TRP HD1 1 22 PHE H 3.500 . 4.000 3.741 3.025 4.071 0.071 6 0 "[ . 1 . 2]" 1
51 1 22 PHE QE 1 23 GLN HA 4.500 . 5.500 5.146 4.735 5.289 . 0 0 "[ . 1 . 2]" 1
52 1 22 PHE QE 1 25 ARG QB 4.500 . 6.000 4.478 4.242 5.041 . 0 0 "[ . 1 . 2]" 1
53 1 22 PHE QB 1 26 TYR QE 4.500 . 6.500 4.472 4.185 5.521 . 0 0 "[ . 1 . 2]" 1
54 1 26 TYR HA 1 26 TYR QD 3.500 . 4.000 3.546 3.411 3.679 . 0 0 "[ . 1 . 2]" 1
55 1 26 TYR H 1 26 TYR QD 3.500 . 4.000 2.923 2.716 3.165 . 0 0 "[ . 1 . 2]" 1
56 1 26 TYR QD 1 27 THR H 4.500 . 5.000 2.774 1.810 3.340 . 0 0 "[ . 1 . 2]" 1
57 1 26 TYR QE 1 27 THR MG 4.500 . 5.000 3.482 1.961 3.863 . 0 0 "[ . 1 . 2]" 1
58 1 26 TYR QE 1 30 ILE QG 4.500 . 6.000 2.992 2.459 3.885 . 0 0 "[ . 1 . 2]" 1
59 1 27 THR MG 1 31 ASN HD22 4.500 . 6.000 4.436 1.935 4.878 . 0 0 "[ . 1 . 2]" 1
60 1 27 THR MG 1 31 ASN HD21 4.500 . 6.000 3.298 2.469 4.890 . 0 0 "[ . 1 . 2]" 1
61 1 33 PHE HA 1 33 PHE QD 3.500 . 4.000 3.208 3.006 3.457 . 0 0 "[ . 1 . 2]" 1
62 1 33 PHE H 1 33 PHE QD 3.500 . 4.000 3.643 3.482 3.753 . 0 0 "[ . 1 . 2]" 1
63 1 33 PHE QD 1 34 VAL H 3.500 . 5.000 2.914 2.205 3.332 . 0 0 "[ . 1 . 2]" 1
64 1 33 PHE QD 1 34 VAL HA 3.500 . 5.000 3.713 3.037 3.977 . 0 0 "[ . 1 . 2]" 1
65 1 33 PHE QE 1 34 VAL QG 3.500 . 5.000 2.592 2.005 3.054 . 0 0 "[ . 1 . 2]" 1
66 1 33 PHE QD 1 34 VAL QG 3.500 . 5.000 2.294 1.762 3.000 0.038 17 0 "[ . 1 . 2]" 1
67 1 33 PHE QD 1 37 VAL QG 3.500 . 5.000 2.422 1.919 2.840 . 0 0 "[ . 1 . 2]" 1
68 1 33 PHE QE 1 37 VAL MG1 3.500 . 5.000 2.820 2.267 3.706 . 0 0 "[ . 1 . 2]" 1
69 1 33 PHE QE 1 37 VAL MG2 3.500 . 5.000 3.022 2.188 3.565 . 0 0 "[ . 1 . 2]" 1
70 1 13 LYS H 1 13 LYS HA 2.500 . 3.000 2.756 2.264 2.884 . 0 0 "[ . 1 . 2]" 1
71 1 27 THR H 1 27 THR HA 2.500 . 3.000 2.789 2.763 2.844 . 0 0 "[ . 1 . 2]" 1
72 1 43 SER H 1 43 SER HA 2.500 . 3.000 2.743 2.270 2.949 . 0 0 "[ . 1 . 2]" 1
73 1 1 VAL HA 1 2 ASN H 3.500 . 4.000 2.888 2.492 3.452 . 0 0 "[ . 1 . 2]" 1
74 1 5 ASN HA 1 6 GLY H 3.500 . 4.000 2.943 2.267 3.578 . 0 0 "[ . 1 . 2]" 1
75 1 6 GLY HA3 1 7 VAL H 3.500 . 4.000 3.228 2.480 3.574 . 0 0 "[ . 1 . 2]" 1
76 1 6 GLY HA2 1 7 VAL H 3.500 . 4.000 2.874 2.160 3.567 . 0 0 "[ . 1 . 2]" 1
77 1 8 SER HA 1 9 CYS H 2.500 . 3.000 2.377 2.132 3.004 0.004 13 0 "[ . 1 . 2]" 1
78 1 10 SER HA 1 11 LYS H 3.500 . 4.000 2.964 2.243 3.564 . 0 0 "[ . 1 . 2]" 1
79 1 12 THR HA 1 13 LYS H 3.500 . 4.000 2.999 2.158 3.588 . 0 0 "[ . 1 . 2]" 1
80 1 15 SER HA 1 16 VAL H 3.500 . 4.000 2.680 2.122 3.568 . 0 0 "[ . 1 . 2]" 1
81 1 17 ASN HA 1 18 TRP H 3.500 . 4.000 2.874 2.141 3.583 . 0 0 "[ . 1 . 2]" 1
82 1 18 TRP HA 1 19 GLY H 3.500 . 4.000 3.250 2.850 3.564 . 0 0 "[ . 1 . 2]" 1
83 1 25 ARG HA 1 26 TYR H 3.500 . 4.000 3.557 3.526 3.576 . 0 0 "[ . 1 . 2]" 1
84 1 26 TYR HA 1 28 ALA H 4.500 . 5.000 4.206 3.865 4.600 . 0 0 "[ . 1 . 2]" 1
85 1 32 SER HA 1 33 PHE H 3.500 . 4.000 3.524 3.486 3.549 . 0 0 "[ . 1 . 2]" 1
86 1 33 PHE HA 1 34 VAL H 3.500 . 4.000 3.516 3.500 3.530 . 0 0 "[ . 1 . 2]" 1
87 1 34 VAL HA 1 35 SER H 3.500 . 4.000 3.546 3.534 3.558 . 0 0 "[ . 1 . 2]" 1
88 1 36 GLY HA3 1 37 VAL H 3.500 . 4.000 2.730 2.582 2.813 . 0 0 "[ . 1 . 2]" 1
89 1 36 GLY HA2 1 37 VAL H 3.500 . 4.000 3.551 3.539 3.560 . 0 0 "[ . 1 . 2]" 1
90 1 37 VAL HA 1 38 ALA H 3.500 . 4.000 3.467 3.423 3.484 . 0 0 "[ . 1 . 2]" 1
91 1 39 SER HA 1 40 GLY H 4.500 2.800 5.000 3.519 3.478 3.560 . 0 0 "[ . 1 . 2]" 1
92 1 40 GLY QA 1 41 ALA H 3.500 . 4.000 2.720 2.572 2.935 . 0 0 "[ . 1 . 2]" 1
93 1 42 GLY QA 1 43 SER H 3.500 . 4.000 2.618 2.241 2.902 . 0 0 "[ . 1 . 2]" 1
94 1 46 ARG HA 1 47 ARG H 3.500 . 4.000 2.894 2.138 3.568 . 0 0 "[ . 1 . 2]" 1
95 1 17 ASN HA 1 19 GLY H 3.500 . 4.000 3.735 3.222 4.080 0.080 1 0 "[ . 1 . 2]" 1
96 1 32 SER HA 1 34 VAL H 3.500 . 4.000 4.098 4.007 4.152 0.152 14 0 "[ . 1 . 2]" 1
97 1 37 VAL HA 1 39 SER H 3.500 . 4.000 4.001 3.882 4.044 0.044 2 0 "[ . 1 . 2]" 1
98 1 44 ILE HA 1 46 ARG H 3.500 . 4.000 3.911 3.340 4.192 0.192 3 0 "[ . 1 . 2]" 1
99 1 17 ASN HA 1 20 GLN H 4.500 . 5.000 4.697 3.367 5.097 0.097 2 0 "[ . 1 . 2]" 1
100 1 20 GLN HA 1 24 GLU H 4.500 . 5.000 4.070 3.460 4.626 . 0 0 "[ . 1 . 2]" 1
101 1 22 PHE HA 1 25 ARG H 3.500 . 4.000 3.577 3.431 3.778 . 0 0 "[ . 1 . 2]" 1
102 1 23 GLN HA 1 26 TYR H 4.500 . 5.000 3.618 3.394 4.073 . 0 0 "[ . 1 . 2]" 1
103 1 24 GLU HA 1 28 ALA H 3.500 . 4.000 3.879 3.443 4.113 0.113 19 0 "[ . 1 . 2]" 1
104 1 31 ASN HA 1 34 VAL H 4.500 . 5.000 3.535 3.282 3.725 . 0 0 "[ . 1 . 2]" 1
105 1 31 ASN HA 1 35 SER H 4.500 . 5.000 4.515 4.262 4.713 . 0 0 "[ . 1 . 2]" 1
106 1 34 VAL HA 1 37 VAL H 3.500 . 4.000 3.627 3.476 3.941 . 0 0 "[ . 1 . 2]" 1
107 1 34 VAL HA 1 38 ALA H 4.500 . 5.000 3.974 3.813 4.108 . 0 0 "[ . 1 . 2]" 1
108 1 35 SER HA 1 38 ALA H 3.500 . 4.000 3.365 3.198 3.677 . 0 0 "[ . 1 . 2]" 1
109 1 37 VAL HA 1 40 GLY H 3.500 . 4.000 3.687 3.235 4.011 0.011 5 0 "[ . 1 . 2]" 1
110 1 37 VAL HA 1 41 ALA H 3.500 . 4.000 3.738 2.862 4.054 0.054 13 0 "[ . 1 . 2]" 1
111 1 2 ASN H 1 2 ASN HB3 3.500 . 4.000 3.407 2.629 4.025 0.025 1 0 "[ . 1 . 2]" 1
112 1 2 ASN H 1 2 ASN HB2 3.500 . 4.000 3.112 2.233 3.945 . 0 0 "[ . 1 . 2]" 1
113 1 3 TYR H 1 3 TYR HB3 3.500 . 4.000 3.555 2.646 4.124 0.124 2 0 "[ . 1 . 2]" 1
114 1 3 TYR H 1 3 TYR HB2 3.500 . 4.000 2.922 2.146 3.882 . 0 0 "[ . 1 . 2]" 1
115 1 7 VAL H 1 7 VAL HB 3.500 . 4.000 3.443 2.738 4.042 0.042 12 0 "[ . 1 . 2]" 1
116 1 7 VAL H 1 7 VAL MG1 3.500 . 5.000 2.682 1.926 4.035 . 0 0 "[ . 1 . 2]" 1
117 1 7 VAL H 1 7 VAL MG2 3.500 . 5.000 2.799 1.764 3.980 0.036 14 0 "[ . 1 . 2]" 1
118 1 8 SER H 1 8 SER QB 3.500 . 4.000 2.808 2.210 3.447 . 0 0 "[ . 1 . 2]" 1
119 1 11 LYS H 1 11 LYS QB 3.500 . 4.000 2.869 2.225 3.365 . 0 0 "[ . 1 . 2]" 1
120 1 11 LYS H 1 11 LYS QG 4.500 . 5.000 3.358 2.203 4.338 . 0 0 "[ . 1 . 2]" 1
121 1 14 CYS H 1 14 CYS QB 3.500 . 4.000 2.835 2.200 3.465 . 0 0 "[ . 1 . 2]" 1
122 1 16 VAL H 1 16 VAL HB 3.500 . 4.000 3.384 2.588 3.882 . 0 0 "[ . 1 . 2]" 1
123 1 16 VAL H 1 16 VAL QG 3.500 . 4.000 2.403 1.899 2.958 . 0 0 "[ . 1 . 2]" 1
124 1 17 ASN H 1 17 ASN QB 3.500 . 4.000 2.555 2.073 3.462 . 0 0 "[ . 1 . 2]" 1
125 1 20 GLN H 1 20 GLN QB 3.500 . 4.000 2.286 2.085 2.562 . 0 0 "[ . 1 . 2]" 1
126 1 22 PHE H 1 22 PHE QB 3.500 . 4.000 2.288 2.266 2.301 . 0 0 "[ . 1 . 2]" 1
127 1 23 GLN H 1 23 GLN HB3 3.500 . 4.000 2.862 2.381 3.604 . 0 0 "[ . 1 . 2]" 1
128 1 23 GLN H 1 23 GLN HB2 3.500 . 4.000 2.438 2.128 2.767 . 0 0 "[ . 1 . 2]" 1
129 1 23 GLN H 1 23 GLN HG3 4.500 . 5.000 4.176 2.834 4.677 . 0 0 "[ . 1 . 2]" 1
130 1 23 GLN H 1 23 GLN HG2 4.500 . 5.000 4.359 2.492 4.673 . 0 0 "[ . 1 . 2]" 1
131 1 24 GLU H 1 24 GLU HB3 3.500 . 4.000 2.767 2.449 3.439 . 0 0 "[ . 1 . 2]" 1
132 1 24 GLU H 1 24 GLU HB2 3.500 . 4.000 2.349 2.134 2.640 . 0 0 "[ . 1 . 2]" 1
133 1 24 GLU H 1 24 GLU HG3 4.500 . 5.000 4.352 3.199 4.623 . 0 0 "[ . 1 . 2]" 1
134 1 24 GLU H 1 24 GLU HG2 4.500 . 5.000 4.452 4.176 4.684 . 0 0 "[ . 1 . 2]" 1
135 1 25 ARG H 1 25 ARG QB 3.500 . 4.000 2.051 1.982 2.091 . 0 0 "[ . 1 . 2]" 1
136 1 25 ARG H 1 25 ARG QG 3.500 . 4.000 3.666 3.441 3.759 . 0 0 "[ . 1 . 2]" 1
137 1 26 TYR H 1 26 TYR HB3 3.500 . 4.000 2.094 1.962 2.217 . 0 0 "[ . 1 . 2]" 1
138 1 26 TYR H 1 26 TYR HB2 3.500 . 4.000 3.430 3.318 3.509 . 0 0 "[ . 1 . 2]" 1
139 1 27 THR H 1 27 THR MG 4.500 . 5.000 3.559 2.767 3.714 . 0 0 "[ . 1 . 2]" 1
140 1 30 ILE H 1 30 ILE HB 3.500 . 4.000 2.506 2.400 2.568 . 0 0 "[ . 1 . 2]" 1
141 1 30 ILE H 1 30 ILE MG 4.500 . 5.000 2.850 1.999 3.772 . 0 0 "[ . 1 . 2]" 1
142 1 31 ASN H 1 31 ASN HB3 3.500 . 4.000 2.787 2.547 3.522 . 0 0 "[ . 1 . 2]" 1
143 1 31 ASN H 1 31 ASN HB2 3.500 . 4.000 2.394 2.128 2.599 . 0 0 "[ . 1 . 2]" 1
144 1 34 VAL H 1 34 VAL HB 3.500 . 4.000 2.777 2.728 2.822 . 0 0 "[ . 1 . 2]" 1
145 1 34 VAL H 1 34 VAL MG2 4.500 . 5.000 1.921 1.757 2.017 0.043 17 0 "[ . 1 . 2]" 1
146 1 34 VAL H 1 34 VAL MG1 4.500 . 5.000 3.737 3.725 3.756 . 0 0 "[ . 1 . 2]" 1
147 1 37 VAL H 1 37 VAL HB 3.500 . 4.000 3.148 2.361 3.656 . 0 0 "[ . 1 . 2]" 1
148 1 37 VAL H 1 37 VAL MG1 4.500 . 5.000 2.843 2.256 3.757 . 0 0 "[ . 1 . 2]" 1
149 1 37 VAL H 1 37 VAL MG2 4.500 . 5.000 2.248 2.010 3.734 . 0 0 "[ . 1 . 2]" 1
150 1 39 SER H 1 39 SER HB3 3.500 . 4.000 2.866 2.337 3.606 . 0 0 "[ . 1 . 2]" 1
151 1 39 SER H 1 39 SER HB2 3.500 . 4.000 2.792 2.194 3.612 . 0 0 "[ . 1 . 2]" 1
152 1 44 ILE H 1 44 ILE HB 3.500 . 4.000 3.425 2.607 4.009 0.009 16 0 "[ . 1 . 2]" 1
153 1 44 ILE H 1 44 ILE QG 4.500 . 5.000 3.086 1.861 4.305 . 0 0 "[ . 1 . 2]" 1
154 1 44 ILE H 1 44 ILE MG 4.500 . 5.000 3.036 1.938 4.021 . 0 0 "[ . 1 . 2]" 1
155 1 46 ARG H 1 46 ARG HB3 3.500 . 4.000 3.520 2.593 4.070 0.070 5 0 "[ . 1 . 2]" 1
156 1 46 ARG H 1 46 ARG HB2 3.500 . 4.000 2.864 2.277 4.000 . 0 0 "[ . 1 . 2]" 1
157 1 46 ARG H 1 47 ARG QG 4.500 . 5.000 4.178 3.618 4.548 . 0 0 "[ . 1 . 2]" 1
158 1 1 VAL QG 1 2 ASN H 4.500 . 5.000 2.351 0.555 3.726 1.245 4 7 "[* +. 1 * .-* **]" 1
159 1 5 ASN HB3 1 6 GLY H 4.500 . 5.000 3.844 1.993 4.430 . 0 0 "[ . 1 . 2]" 1
160 1 5 ASN HB2 1 6 GLY H 4.500 . 5.000 3.966 2.309 4.688 . 0 0 "[ . 1 . 2]" 1
161 1 7 VAL HB 1 8 SER H 4.500 . 5.000 3.854 1.941 4.646 . 0 0 "[ . 1 . 2]" 1
162 1 11 LYS QB 1 12 THR H 4.500 . 5.000 3.050 1.923 4.050 . 0 0 "[ . 1 . 2]" 1
163 1 15 SER HB3 1 16 VAL H 3.500 . 4.000 3.228 2.062 4.171 0.171 5 0 "[ . 1 . 2]" 1
164 1 15 SER HB2 1 16 VAL H 3.500 . 4.000 3.295 1.875 4.200 0.200 11 0 "[ . 1 . 2]" 1
165 1 17 ASN QB 1 18 TRP H 3.500 . 4.000 2.938 1.929 3.818 . 0 0 "[ . 1 . 2]" 1
166 1 20 GLN QB 1 21 ALA H 3.500 . 4.000 2.770 2.471 3.610 . 0 0 "[ . 1 . 2]" 1
167 1 21 ALA MB 1 22 PHE H 3.500 . 4.000 2.099 1.931 2.370 . 0 0 "[ . 1 . 2]" 1
168 1 24 GLU HB3 1 25 ARG H 3.500 . 4.000 2.851 2.484 3.416 . 0 0 "[ . 1 . 2]" 1
169 1 24 GLU HB2 1 25 ARG H 3.500 . 4.000 3.711 3.019 4.017 0.017 6 0 "[ . 1 . 2]" 1
170 1 25 ARG QB 1 26 TYR H 3.500 . 4.000 2.283 2.125 2.471 . 0 0 "[ . 1 . 2]" 1
171 1 26 TYR HB3 1 27 THR H 3.500 . 4.000 3.404 3.271 3.772 . 0 0 "[ . 1 . 2]" 1
172 1 26 TYR HB2 1 27 THR H 3.500 . 4.000 3.901 3.800 4.223 0.223 19 0 "[ . 1 . 2]" 1
173 1 27 THR MG 1 28 ALA H 3.500 . 5.000 4.009 3.812 4.157 . 0 0 "[ . 1 . 2]" 1
174 1 28 ALA MB 1 29 GLY H 3.500 . 4.000 2.491 2.326 2.735 . 0 0 "[ . 1 . 2]" 1
175 1 30 ILE HB 1 31 ASN H 3.500 . 4.000 3.329 2.344 4.000 . 0 0 "[ . 1 . 2]" 1
176 1 30 ILE QG 1 31 ASN H 4.500 . 5.000 2.501 1.795 3.441 0.005 16 0 "[ . 1 . 2]" 1
177 1 33 PHE HB3 1 34 VAL H 4.500 . 5.000 3.136 2.981 3.259 . 0 0 "[ . 1 . 2]" 1
178 1 33 PHE HB2 1 34 VAL H 4.500 . 5.000 4.178 4.132 4.228 . 0 0 "[ . 1 . 2]" 1
179 1 34 VAL HB 1 35 SER H 3.500 . 4.000 2.078 2.015 2.123 . 0 0 "[ . 1 . 2]" 1
180 1 34 VAL MG1 1 35 SER H 3.500 . 4.000 3.374 3.344 3.413 . 0 0 "[ . 1 . 2]" 1
181 1 34 VAL MG2 1 35 SER H 3.500 . 4.000 3.355 3.334 3.404 . 0 0 "[ . 1 . 2]" 1
182 1 37 VAL HB 1 38 ALA H 3.500 . 4.000 3.672 3.044 4.002 0.002 14 0 "[ . 1 . 2]" 1
183 1 37 VAL MG1 1 38 ALA H 4.500 . 5.000 3.763 2.134 4.009 . 0 0 "[ . 1 . 2]" 1
184 1 37 VAL MG2 1 38 ALA H 4.500 . 5.000 3.002 2.170 4.125 . 0 0 "[ . 1 . 2]" 1
185 1 41 ALA MB 1 42 GLY H 3.500 . 4.000 2.927 1.998 3.628 . 0 0 "[ . 1 . 2]" 1
186 1 44 ILE HB 1 45 GLY H 4.500 . 5.000 3.808 2.006 4.647 . 0 0 "[ . 1 . 2]" 1
187 1 44 ILE QG 1 45 GLY H 4.500 . 5.000 3.050 1.768 3.833 0.032 20 0 "[ . 1 . 2]" 1
188 1 27 THR MG 1 31 ASN H 4.500 . 5.000 3.910 3.520 4.254 . 0 0 "[ . 1 . 2]" 1
189 1 35 SER QB 1 38 ALA H 4.500 . 5.000 4.627 4.565 4.713 . 0 0 "[ . 1 . 2]" 1
190 1 16 VAL QG 1 18 TRP HA 4.500 2.800 7.000 4.671 3.877 5.303 . 0 0 "[ . 1 . 2]" 1
191 1 34 VAL HA 1 34 VAL MG1 3.500 . 4.000 2.235 2.134 2.293 . 0 0 "[ . 1 . 2]" 1
192 1 34 VAL HA 1 34 VAL MG2 3.500 . 4.000 2.521 2.467 2.599 . 0 0 "[ . 1 . 2]" 1
193 1 44 ILE HA 1 44 ILE QG 3.500 . 4.000 2.778 1.997 3.480 . 0 0 "[ . 1 . 2]" 1
194 1 46 ARG HA 1 46 ARG HG2 3.500 . 4.000 2.979 2.214 3.688 . 0 0 "[ . 1 . 2]" 1
195 1 18 TRP HA 1 21 ALA MB 3.500 . 4.000 2.777 2.043 3.249 . 0 0 "[ . 1 . 2]" 1
196 1 20 GLN HA 1 23 GLN HB3 3.500 . 4.000 3.367 2.493 4.034 0.034 13 0 "[ . 1 . 2]" 1
197 1 20 GLN HA 1 23 GLN HB2 3.500 . 4.000 3.578 2.465 4.071 0.071 6 0 "[ . 1 . 2]" 1
198 1 21 ALA HA 1 24 GLU HB3 3.500 . 4.000 3.429 2.956 4.009 0.009 11 0 "[ . 1 . 2]" 1
199 1 21 ALA HA 1 24 GLU HB2 3.500 . 4.000 3.804 2.681 4.064 0.064 17 0 "[ . 1 . 2]" 1
200 1 22 PHE HA 1 25 ARG QB 3.500 . 4.000 2.627 2.485 2.793 . 0 0 "[ . 1 . 2]" 1
201 1 23 GLN HA 1 26 TYR HB3 4.500 . 5.000 3.861 3.711 4.048 . 0 0 "[ . 1 . 2]" 1
202 1 23 GLN HA 1 26 TYR HB2 4.500 . 5.000 5.079 4.994 5.191 0.191 6 0 "[ . 1 . 2]" 1
203 1 25 ARG HA 1 28 ALA MB 3.500 . 4.000 3.044 2.787 3.131 . 0 0 "[ . 1 . 2]" 1
204 1 27 THR HA 1 30 ILE HB 3.500 . 4.000 3.314 2.124 4.114 0.114 5 0 "[ . 1 . 2]" 1
205 1 28 ALA HA 1 31 ASN HB3 3.500 . 4.000 3.426 3.115 4.066 0.066 10 0 "[ . 1 . 2]" 1
206 1 28 ALA HA 1 31 ASN HB2 3.500 . 4.000 3.947 2.627 4.079 0.079 8 0 "[ . 1 . 2]" 1
207 1 30 ILE HA 1 33 PHE HB3 3.500 . 4.000 2.570 2.087 2.839 . 0 0 "[ . 1 . 2]" 1
208 1 30 ILE HA 1 33 PHE HB2 3.500 . 4.000 3.988 3.547 4.065 0.065 5 0 "[ . 1 . 2]" 1
209 1 31 ASN HA 1 34 VAL HB 3.500 . 4.000 3.640 3.392 3.857 . 0 0 "[ . 1 . 2]" 1
210 1 34 VAL HA 1 37 VAL HB 4.500 . 5.000 4.101 2.673 4.958 . 0 0 "[ . 1 . 2]" 1
211 1 34 VAL HA 1 37 VAL MG1 4.500 . 5.000 3.648 1.754 4.046 0.046 15 0 "[ . 1 . 2]" 1
212 1 34 VAL HA 1 37 VAL MG2 4.500 . 5.000 2.734 1.920 4.281 . 0 0 "[ . 1 . 2]" 1
213 1 35 SER HA 1 38 ALA MB 3.500 . 4.000 2.176 1.960 2.563 . 0 0 "[ . 1 . 2]" 1
214 1 21 ALA HA 1 25 ARG QB 4.500 . 5.000 4.222 4.118 4.281 . 0 0 "[ . 1 . 2]" 1
215 1 26 TYR HA 1 30 ILE HB 4.500 . 5.000 4.797 4.331 5.027 0.027 7 0 "[ . 1 . 2]" 1
216 1 34 VAL HA 1 38 ALA MB 4.500 . 5.000 4.024 3.869 4.102 . 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 3
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 129.377
_Distance_constraint_stats_list.Viol_max 0.234
_Distance_constraint_stats_list.Viol_rms 0.0918
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1078
_Distance_constraint_stats_list.Viol_average_violations_only 0.1702
_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 9 CYS 6.469 0.234 4 0 "[ . 1 . 2]"
1 14 CYS 6.469 0.234 4 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 9 CYS SG 1 14 CYS SG 2.020 . 2.070 2.030 2.027 2.033 . 0 0 "[ . 1 . 2]" 2
2 1 9 CYS QB 1 14 CYS SG 2.990 2.940 3.040 2.790 2.714 3.179 0.226 11 0 "[ . 1 . 2]" 2
3 1 9 CYS SG 1 14 CYS QB 2.990 2.940 3.040 2.819 2.713 3.274 0.234 4 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 44.103
_Distance_constraint_stats_list.Viol_max 0.113
_Distance_constraint_stats_list.Viol_rms 0.0150
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0339
_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 19 GLY 0.383 0.113 13 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLN 0.401 0.113 13 0 "[ . 1 . 2]"
1 25 ARG 0.694 0.086 16 0 "[ . 1 . 2]"
1 26 TYR 0.155 0.041 11 0 "[ . 1 . 2]"
1 27 THR 0.018 0.015 17 0 "[ . 1 . 2]"
1 28 ALA 0.497 0.085 20 0 "[ . 1 . 2]"
1 29 GLY 0.817 0.086 16 0 "[ . 1 . 2]"
1 30 ILE 0.155 0.041 11 0 "[ . 1 . 2]"
1 31 ASN 0.298 0.064 20 0 "[ . 1 . 2]"
1 32 SER 0.534 0.085 20 0 "[ . 1 . 2]"
1 33 PHE 0.122 0.041 16 0 "[ . 1 . 2]"
1 35 SER 0.298 0.064 20 0 "[ . 1 . 2]"
1 36 GLY 0.037 0.037 13 0 "[ . 1 . 2]"
1 37 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 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 19 GLY O 1 23 GLN H 2.200 . 2.400 2.331 2.001 2.513 0.113 13 0 "[ . 1 . 2]" 3
2 1 19 GLY O 1 23 GLN N 3.300 2.500 3.500 3.184 2.826 3.377 . 0 0 "[ . 1 . 2]" 3
3 1 21 ALA O 1 25 ARG H 2.200 . 2.400 1.958 1.849 2.072 . 0 0 "[ . 1 . 2]" 3
4 1 21 ALA O 1 25 ARG N 3.300 2.500 3.500 2.846 2.760 2.965 . 0 0 "[ . 1 . 2]" 3
5 1 23 GLN O 1 27 THR H 2.200 . 2.400 2.157 1.698 2.401 0.002 17 0 "[ . 1 . 2]" 3
6 1 23 GLN O 1 27 THR N 3.300 2.500 3.500 2.902 2.485 3.245 0.015 17 0 "[ . 1 . 2]" 3
7 1 25 ARG O 1 29 GLY H 2.200 . 2.400 2.428 2.333 2.486 0.086 16 0 "[ . 1 . 2]" 3
8 1 25 ARG O 1 29 GLY N 3.300 2.500 3.500 3.337 3.197 3.426 . 0 0 "[ . 1 . 2]" 3
9 1 26 TYR O 1 30 ILE H 2.200 . 2.400 1.770 1.659 1.977 0.041 11 0 "[ . 1 . 2]" 3
10 1 26 TYR O 1 30 ILE N 3.300 2.500 3.500 2.734 2.605 2.955 . 0 0 "[ . 1 . 2]" 3
11 1 28 ALA O 1 32 SER H 2.200 . 2.400 2.388 2.127 2.485 0.085 20 0 "[ . 1 . 2]" 3
12 1 28 ALA O 1 32 SER N 3.300 2.500 3.500 3.283 3.019 3.459 . 0 0 "[ . 1 . 2]" 3
13 1 29 GLY O 1 33 PHE H 2.200 . 2.400 2.247 1.853 2.441 0.041 16 0 "[ . 1 . 2]" 3
14 1 29 GLY O 1 33 PHE N 3.300 2.500 3.500 3.135 2.732 3.367 . 0 0 "[ . 1 . 2]" 3
15 1 31 ASN O 1 35 SER H 2.200 . 2.400 2.330 2.120 2.464 0.064 20 0 "[ . 1 . 2]" 3
16 1 31 ASN O 1 35 SER N 3.300 2.500 3.500 3.282 3.067 3.430 . 0 0 "[ . 1 . 2]" 3
17 1 32 SER O 1 36 GLY H 2.200 . 2.400 1.979 1.663 2.264 0.037 13 0 "[ . 1 . 2]" 3
18 1 32 SER O 1 36 GLY N 3.300 2.500 3.500 2.910 2.548 3.239 . 0 0 "[ . 1 . 2]" 3
19 1 33 PHE O 1 37 VAL H 2.200 . 2.400 2.141 1.885 2.389 . 0 0 "[ . 1 . 2]" 3
20 1 33 PHE O 1 37 VAL N 3.300 2.500 3.500 3.027 2.785 3.258 . 0 0 "[ . 1 . 2]" 3
21 1 35 SER O 1 39 SER H 2.200 . 2.400 2.137 1.834 2.398 . 0 0 "[ . 1 . 2]" 3
22 1 35 SER O 1 39 SER N 3.300 2.500 3.500 2.868 2.563 3.165 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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