NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482522 |
1pt4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pt4
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 320
_Distance_constraint_stats_list.Viol_count 638
_Distance_constraint_stats_list.Viol_total 1113.020
_Distance_constraint_stats_list.Viol_max 1.731
_Distance_constraint_stats_list.Viol_rms 0.0716
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0872
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 1.029 0.074 20 0 "[ . 1 . 2]"
1 3 GLU 1.089 0.085 1 0 "[ . 1 . 2]"
1 4 THR 2.292 0.170 15 0 "[ . 1 . 2]"
1 5 CYS 5.891 0.170 15 0 "[ . 1 . 2]"
1 6 PHE 0.258 0.030 20 0 "[ . 1 . 2]"
1 7 GLY 1.820 0.151 4 0 "[ . 1 . 2]"
1 8 GLY 2.494 0.159 5 0 "[ . 1 . 2]"
1 9 THR 3.240 0.151 4 0 "[ . 1 . 2]"
1 10 CYS 1.673 0.137 6 0 "[ . 1 . 2]"
1 11 ASN 0.368 0.123 2 0 "[ . 1 . 2]"
1 12 THR 0.661 0.093 10 0 "[ . 1 . 2]"
1 13 PRO 0.674 0.087 8 0 "[ . 1 . 2]"
1 14 GLY 0.353 0.067 13 0 "[ . 1 . 2]"
1 15 CYS 2.749 0.137 6 0 "[ . 1 . 2]"
1 16 SER 0.731 0.087 15 0 "[ . 1 . 2]"
1 17 CYS 2.560 0.127 1 0 "[ . 1 . 2]"
1 18 THR 1.879 0.081 6 0 "[ . 1 . 2]"
1 19 TRP 2.189 0.081 6 0 "[ . 1 . 2]"
1 20 PRO 0.128 0.048 6 0 "[ . 1 . 2]"
1 21 ILE 0.079 0.028 15 0 "[ . 1 . 2]"
1 22 CYS 1.597 0.087 15 0 "[ . 1 . 2]"
1 23 THR 4.927 0.205 3 0 "[ . 1 . 2]"
1 24 ARG 1.458 0.126 11 0 "[ . 1 . 2]"
1 25 ASP 1.011 0.209 3 0 "[ . 1 . 2]"
1 26 GLY 1.802 0.209 3 0 "[ . 1 . 2]"
1 27 LEU 32.897 1.731 16 20 [**-************+****]
1 28 PRO 27.798 1.731 16 20 [**-************+****]
1 29 VAL 3.334 0.134 10 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 29 VAL H 1 29 VAL HA 2.350 . 2.900 2.913 2.870 2.942 0.042 16 0 "[ . 1 . 2]" 1
2 1 29 VAL H 1 29 VAL HB 2.795 . 3.790 3.626 2.727 3.738 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 29 VAL H 3.465 . 5.130 4.588 4.443 4.696 . 0 0 "[ . 1 . 2]" 1
4 1 23 THR HA 1 29 VAL H 0.000 . 3.500 3.559 3.511 3.599 0.099 13 0 "[ . 1 . 2]" 1
5 1 23 THR HB 1 29 VAL H 3.650 . 5.500 4.586 4.309 4.850 . 0 0 "[ . 1 . 2]" 1
6 1 24 ARG H 1 29 VAL H 0.000 . 3.500 3.060 2.907 3.237 . 0 0 "[ . 1 . 2]" 1
7 1 27 LEU H 1 29 VAL H 0.000 . 5.000 4.640 4.350 4.862 . 0 0 "[ . 1 . 2]" 1
8 1 27 LEU QB 1 29 VAL H 4.090 . 6.380 2.953 2.778 3.409 . 0 0 "[ . 1 . 2]" 1
9 1 27 LEU HG 1 29 VAL H 3.650 . 5.500 4.901 2.916 5.588 0.088 5 0 "[ . 1 . 2]" 1
10 1 28 PRO HA 1 29 VAL H 0.000 . 3.500 2.867 2.791 2.919 . 0 0 "[ . 1 . 2]" 1
11 1 28 PRO QD 1 29 VAL H 0.000 . 5.000 3.688 3.580 3.903 . 0 0 "[ . 1 . 2]" 1
12 1 29 VAL HA 1 29 VAL HB 2.330 . 2.860 2.504 2.471 2.994 0.134 10 0 "[ . 1 . 2]" 1
13 1 2 GLY H 1 29 VAL HA 0.000 . 3.500 3.545 3.516 3.574 0.074 20 0 "[ . 1 . 2]" 1
14 1 27 LEU QB 1 29 VAL HA 0.000 . 6.000 4.886 4.468 5.710 . 0 0 "[ . 1 . 2]" 1
15 1 1 CYS HA 1 29 VAL HB 0.000 . 5.000 4.735 4.399 4.797 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLY H 1 29 VAL HB 0.000 . 6.000 5.307 5.269 5.392 . 0 0 "[ . 1 . 2]" 1
17 1 24 ARG H 1 29 VAL QG 0.000 . 6.500 3.213 2.912 4.157 . 0 0 "[ . 1 . 2]" 1
18 1 27 LEU QD 1 29 VAL QG 0.000 . 4.500 2.348 1.763 2.584 . 0 0 "[ . 1 . 2]" 1
19 1 27 LEU QB 1 29 VAL QG 0.000 . 5.500 2.033 1.593 2.584 . 0 0 "[ . 1 . 2]" 1
20 1 27 LEU HG 1 29 VAL QG 0.000 . 7.000 3.490 1.522 4.232 . 0 0 "[ . 1 . 2]" 1
21 1 1 CYS HA 1 2 GLY H 0.000 . 5.000 3.458 3.446 3.469 . 0 0 "[ . 1 . 2]" 1
22 1 1 CYS HA 1 3 GLU H 0.000 . 6.000 4.754 4.628 4.947 . 0 0 "[ . 1 . 2]" 1
23 1 1 CYS HA 1 12 THR MG 0.000 . 6.500 3.255 2.578 3.829 . 0 0 "[ . 1 . 2]" 1
24 1 1 CYS HB2 1 2 GLY H 0.000 . 4.500 2.983 2.917 3.055 . 0 0 "[ . 1 . 2]" 1
25 1 1 CYS HB3 1 2 GLY H 0.000 . 6.000 3.879 3.719 4.020 . 0 0 "[ . 1 . 2]" 1
26 1 1 CYS HB2 1 3 GLU H 3.220 . 4.640 2.995 2.828 3.157 . 0 0 "[ . 1 . 2]" 1
27 1 1 CYS HB2 1 3 GLU QB 4.525 . 7.250 3.360 2.979 3.889 . 0 0 "[ . 1 . 2]" 1
28 1 1 CYS HB2 1 3 GLU QG 0.000 . 6.000 5.056 4.652 5.974 . 0 0 "[ . 1 . 2]" 1
29 1 1 CYS QB 1 10 CYS QB 0.000 . 5.500 4.422 3.986 4.627 . 0 0 "[ . 1 . 2]" 1
30 1 1 CYS QB 1 12 THR HB 3.860 . 5.920 2.864 2.378 3.309 . 0 0 "[ . 1 . 2]" 1
31 1 1 CYS HB2 1 12 THR MG 4.605 . 7.410 4.521 4.001 4.981 . 0 0 "[ . 1 . 2]" 1
32 1 1 CYS HB2 1 15 CYS HB3 0.000 . 5.000 3.712 3.549 3.921 . 0 0 "[ . 1 . 2]" 1
33 1 1 CYS HB2 1 22 CYS H 0.000 . 5.000 4.482 4.180 4.729 . 0 0 "[ . 1 . 2]" 1
34 1 1 CYS HB2 1 22 CYS QB 0.000 . 5.000 2.768 2.432 3.108 . 0 0 "[ . 1 . 2]" 1
35 1 1 CYS QB 1 27 LEU QB 0.000 . 7.000 6.384 6.147 6.602 . 0 0 "[ . 1 . 2]" 1
36 1 2 GLY H 1 2 GLY QA 2.225 . 2.650 2.202 2.194 2.210 . 0 0 "[ . 1 . 2]" 1
37 1 2 GLY H 1 3 GLU H 2.225 . 2.650 2.620 2.508 2.686 0.036 20 0 "[ . 1 . 2]" 1
38 1 2 GLY H 1 21 ILE MG 0.000 . 6.500 4.435 4.231 4.877 . 0 0 "[ . 1 . 2]" 1
39 1 2 GLY QA 1 3 GLU H 0.000 . 3.500 2.719 2.649 2.773 . 0 0 "[ . 1 . 2]" 1
40 1 3 GLU H 1 3 GLU QB 2.515 . 3.230 2.643 2.515 2.743 . 0 0 "[ . 1 . 2]" 1
41 1 3 GLU H 1 3 GLU QG 3.425 . 5.050 4.096 4.017 4.236 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLU H 1 4 THR H 3.650 . 5.500 4.309 4.253 4.366 . 0 0 "[ . 1 . 2]" 1
43 1 3 GLU H 1 4 THR HA 3.480 . 5.160 4.653 4.578 4.741 . 0 0 "[ . 1 . 2]" 1
44 1 3 GLU H 1 21 ILE QG 0.000 . 7.000 6.143 5.761 6.986 . 0 0 "[ . 1 . 2]" 1
45 1 3 GLU H 1 21 ILE MG 0.000 . 7.500 3.744 3.462 4.289 . 0 0 "[ . 1 . 2]" 1
46 1 3 GLU H 1 22 CYS H 0.000 . 5.000 4.033 3.956 4.093 . 0 0 "[ . 1 . 2]" 1
47 1 3 GLU H 1 22 CYS HA 0.000 . 6.000 6.048 6.003 6.085 0.085 1 0 "[ . 1 . 2]" 1
48 1 3 GLU H 1 22 CYS HB2 0.000 . 6.000 3.586 3.336 3.903 . 0 0 "[ . 1 . 2]" 1
49 1 3 GLU HA 1 4 THR H 0.000 . 3.500 2.225 2.159 2.295 . 0 0 "[ . 1 . 2]" 1
50 1 3 GLU QB 1 4 THR H 3.015 . 4.230 3.543 3.424 3.684 . 0 0 "[ . 1 . 2]" 1
51 1 3 GLU QB 1 11 ASN QB 0.000 . 5.000 4.224 3.391 4.851 . 0 0 "[ . 1 . 2]" 1
52 1 3 GLU QB 1 22 CYS HB2 0.000 . 4.500 2.637 2.254 2.960 . 0 0 "[ . 1 . 2]" 1
53 1 3 GLU QG 1 4 THR H 3.045 . 4.290 2.598 2.102 2.934 . 0 0 "[ . 1 . 2]" 1
54 1 3 GLU QG 1 11 ASN H 0.000 . 6.000 2.493 1.666 3.754 . 0 0 "[ . 1 . 2]" 1
55 1 3 GLU HG2 1 22 CYS HB2 0.000 . 6.000 4.007 3.502 4.926 . 0 0 "[ . 1 . 2]" 1
56 1 4 THR H 1 4 THR MG 2.940 . 4.080 2.879 2.523 3.060 . 0 0 "[ . 1 . 2]" 1
57 1 4 THR H 1 22 CYS H 0.000 . 5.000 4.574 4.347 4.810 . 0 0 "[ . 1 . 2]" 1
58 1 4 THR HA 1 4 THR MG 2.800 . 3.800 2.304 2.187 2.407 . 0 0 "[ . 1 . 2]" 1
59 1 4 THR HA 1 5 CYS H 0.000 . 3.500 2.247 2.206 2.321 . 0 0 "[ . 1 . 2]" 1
60 1 4 THR HA 1 6 PHE H 3.435 . 5.070 4.532 4.433 4.657 . 0 0 "[ . 1 . 2]" 1
61 1 4 THR HA 1 21 ILE HA 0.000 . 5.000 2.081 1.833 2.596 . 0 0 "[ . 1 . 2]" 1
62 1 4 THR HA 1 22 CYS H 0.000 . 5.000 2.467 2.224 2.689 . 0 0 "[ . 1 . 2]" 1
63 1 4 THR HB 1 5 CYS H 0.000 . 2.700 2.798 2.647 2.870 0.170 15 0 "[ . 1 . 2]" 1
64 1 4 THR HB 1 6 PHE QD 4.170 . 6.540 1.934 1.798 2.192 0.002 3 0 "[ . 1 . 2]" 1
65 1 4 THR HB 1 6 PHE QE 4.480 . 7.160 2.155 2.091 2.287 . 0 0 "[ . 1 . 2]" 1
66 1 4 THR HB 1 20 PRO HA 0.000 . 5.000 4.929 4.771 5.048 0.048 6 0 "[ . 1 . 2]" 1
67 1 4 THR HB 1 20 PRO HB2 0.000 . 6.000 3.450 3.040 3.685 . 0 0 "[ . 1 . 2]" 1
68 1 4 THR HB 1 21 ILE QG 0.000 . 6.000 4.108 3.407 5.222 . 0 0 "[ . 1 . 2]" 1
69 1 4 THR HB 1 22 CYS H 0.000 . 5.000 4.871 4.655 5.056 0.056 6 0 "[ . 1 . 2]" 1
70 1 4 THR MG 1 5 CYS H 0.000 . 6.500 3.723 3.622 3.795 . 0 0 "[ . 1 . 2]" 1
71 1 4 THR MG 1 6 PHE QD 4.700 . 7.600 3.513 3.402 3.702 . 0 0 "[ . 1 . 2]" 1
72 1 4 THR MG 1 6 PHE QE 0.000 . 6.000 2.210 1.933 2.568 . 0 0 "[ . 1 . 2]" 1
73 1 4 THR MG 1 20 PRO QB 0.000 . 7.500 3.983 3.721 4.159 . 0 0 "[ . 1 . 2]" 1
74 1 4 THR MG 1 21 ILE H 0.000 . 6.000 4.936 4.489 5.324 . 0 0 "[ . 1 . 2]" 1
75 1 4 THR MG 1 21 ILE MG 0.000 . 5.500 2.930 2.456 3.445 . 0 0 "[ . 1 . 2]" 1
76 1 5 CYS H 1 5 CYS HA 2.350 . 2.900 2.932 2.924 2.935 0.035 9 0 "[ . 1 . 2]" 1
77 1 5 CYS H 1 6 PHE HA 0.000 . 5.000 4.422 4.270 4.637 . 0 0 "[ . 1 . 2]" 1
78 1 5 CYS H 1 6 PHE H 2.565 . 3.330 3.157 3.016 3.360 0.030 20 0 "[ . 1 . 2]" 1
79 1 5 CYS H 1 6 PHE QB 0.000 . 6.000 5.115 4.993 5.279 . 0 0 "[ . 1 . 2]" 1
80 1 5 CYS H 1 6 PHE QD 4.710 . 7.620 3.346 3.194 3.488 . 0 0 "[ . 1 . 2]" 1
81 1 5 CYS H 1 6 PHE QE 0.000 . 6.000 4.542 4.353 4.742 . 0 0 "[ . 1 . 2]" 1
82 1 5 CYS H 1 9 THR H 0.000 . 5.000 5.053 4.906 5.113 0.113 1 0 "[ . 1 . 2]" 1
83 1 5 CYS H 1 19 TRP HA 0.000 . 5.000 4.216 4.138 4.341 . 0 0 "[ . 1 . 2]" 1
84 1 5 CYS H 1 20 PRO HA 0.000 . 5.000 3.519 3.280 3.629 . 0 0 "[ . 1 . 2]" 1
85 1 5 CYS H 1 20 PRO HB2 0.000 . 5.000 3.851 3.495 4.077 . 0 0 "[ . 1 . 2]" 1
86 1 5 CYS H 1 21 ILE HA 0.000 . 3.500 2.774 2.447 3.528 0.028 15 0 "[ . 1 . 2]" 1
87 1 5 CYS H 1 22 CYS H 0.000 . 5.000 3.465 3.187 3.742 . 0 0 "[ . 1 . 2]" 1
88 1 5 CYS HA 1 6 PHE H 0.000 . 6.000 2.551 2.486 2.588 . 0 0 "[ . 1 . 2]" 1
89 1 5 CYS HA 1 7 GLY H 0.000 . 3.500 3.236 3.147 3.300 . 0 0 "[ . 1 . 2]" 1
90 1 5 CYS HA 1 8 GLY H 0.000 . 3.500 3.580 3.270 3.659 0.159 5 0 "[ . 1 . 2]" 1
91 1 5 CYS HA 1 9 THR H 0.000 . 3.500 2.539 2.077 2.788 . 0 0 "[ . 1 . 2]" 1
92 1 5 CYS HB2 1 6 PHE H 0.000 . 5.000 4.377 4.338 4.412 . 0 0 "[ . 1 . 2]" 1
93 1 5 CYS HB3 1 8 GLY H 0.000 . 5.000 4.492 4.040 4.649 . 0 0 "[ . 1 . 2]" 1
94 1 5 CYS HB2 1 8 GLY H 0.000 . 3.500 2.885 2.411 3.064 . 0 0 "[ . 1 . 2]" 1
95 1 5 CYS HB3 1 9 THR H 0.000 . 3.500 3.168 3.072 3.504 0.004 6 0 "[ . 1 . 2]" 1
96 1 5 CYS HB2 1 9 THR H 0.000 . 5.000 2.051 1.714 2.854 . 0 0 "[ . 1 . 2]" 1
97 1 5 CYS HB3 1 10 CYS H 0.000 . 5.000 4.387 3.463 4.704 . 0 0 "[ . 1 . 2]" 1
98 1 5 CYS QB 1 10 CYS QB 4.245 . 6.690 3.777 3.467 4.120 . 0 0 "[ . 1 . 2]" 1
99 1 5 CYS HB3 1 17 CYS HA 4.090 . 6.380 3.807 3.510 4.902 . 0 0 "[ . 1 . 2]" 1
100 1 6 PHE H 1 6 PHE QD 0.000 . 3.500 1.939 1.766 2.123 . 0 0 "[ . 1 . 2]" 1
101 1 6 PHE H 1 6 PHE QE 4.710 . 7.620 4.298 4.136 4.434 . 0 0 "[ . 1 . 2]" 1
102 1 6 PHE H 1 7 GLY H 0.000 . 3.500 2.695 2.643 2.741 . 0 0 "[ . 1 . 2]" 1
103 1 6 PHE H 1 8 GLY H 3.385 . 4.970 4.016 3.959 4.229 . 0 0 "[ . 1 . 2]" 1
104 1 6 PHE H 1 9 THR H 0.000 . 5.000 4.425 3.868 4.612 . 0 0 "[ . 1 . 2]" 1
105 1 6 PHE H 1 9 THR HG1 4.165 . 6.530 4.766 3.173 6.474 . 0 0 "[ . 1 . 2]" 1
106 1 6 PHE HA 1 7 GLY H 0.000 . 3.500 3.501 3.465 3.513 0.013 10 0 "[ . 1 . 2]" 1
107 1 6 PHE HA 1 19 TRP HE1 0.000 . 3.500 2.723 2.531 2.957 . 0 0 "[ . 1 . 2]" 1
108 1 6 PHE HB3 1 7 GLY H 0.000 . 5.000 3.606 3.542 3.680 . 0 0 "[ . 1 . 2]" 1
109 1 6 PHE HB2 1 7 GLY H 0.000 . 5.000 2.889 2.814 3.021 . 0 0 "[ . 1 . 2]" 1
110 1 6 PHE HB3 1 19 TRP HE1 0.000 . 5.000 4.242 3.924 5.014 0.014 15 0 "[ . 1 . 2]" 1
111 1 6 PHE HB3 1 20 PRO QB 0.000 . 6.000 4.295 4.120 4.942 . 0 0 "[ . 1 . 2]" 1
112 1 6 PHE QD 1 7 GLY H 4.710 . 7.620 4.315 4.202 4.396 . 0 0 "[ . 1 . 2]" 1
113 1 6 PHE QD 1 19 TRP HZ2 0.000 . 6.000 5.485 4.972 6.016 0.016 20 0 "[ . 1 . 2]" 1
114 1 6 PHE QD 1 20 PRO HB3 0.000 . 4.500 3.935 3.835 3.986 . 0 0 "[ . 1 . 2]" 1
115 1 6 PHE QD 1 20 PRO HG3 0.000 . 5.000 4.949 4.866 5.008 0.008 1 0 "[ . 1 . 2]" 1
116 1 6 PHE QE 1 20 PRO QG 0.000 . 7.000 3.430 3.199 3.742 . 0 0 "[ . 1 . 2]" 1
117 1 6 PHE QE 1 20 PRO QB 0.000 . 7.000 2.943 2.744 3.177 . 0 0 "[ . 1 . 2]" 1
118 1 6 PHE QE 1 21 ILE MG 4.960 . 8.120 5.463 5.132 6.036 . 0 0 "[ . 1 . 2]" 1
119 1 6 PHE QE 1 21 ILE MD 0.000 . 5.000 4.448 2.993 5.019 0.019 20 0 "[ . 1 . 2]" 1
120 1 6 PHE HZ 1 20 PRO QB 0.000 . 6.000 3.979 3.724 4.431 . 0 0 "[ . 1 . 2]" 1
121 1 6 PHE HZ 1 20 PRO QG 0.000 . 6.000 3.785 3.573 4.170 . 0 0 "[ . 1 . 2]" 1
122 1 6 PHE HZ 1 21 ILE QG 0.000 . 6.500 5.176 4.678 6.229 . 0 0 "[ . 1 . 2]" 1
123 1 7 GLY H 1 8 GLY H 2.300 . 2.800 2.532 2.411 2.596 . 0 0 "[ . 1 . 2]" 1
124 1 7 GLY H 1 9 THR H 2.905 . 4.010 3.328 2.727 3.477 . 0 0 "[ . 1 . 2]" 1
125 1 7 GLY H 1 9 THR HA 0.000 . 6.000 5.992 5.102 6.151 0.151 4 0 "[ . 1 . 2]" 1
126 1 7 GLY QA 1 8 GLY H 0.000 . 3.500 2.848 2.686 2.888 . 0 0 "[ . 1 . 2]" 1
127 1 7 GLY QA 1 9 THR H 0.000 . 6.000 4.085 3.922 4.208 . 0 0 "[ . 1 . 2]" 1
128 1 8 GLY H 1 9 THR H 2.225 . 2.650 2.653 2.612 2.757 0.107 17 0 "[ . 1 . 2]" 1
129 1 8 GLY H 1 9 THR MG 4.165 . 6.530 4.334 3.772 5.984 . 0 0 "[ . 1 . 2]" 1
130 1 8 GLY H 1 19 TRP HD1 0.000 . 3.500 3.209 2.921 3.579 0.079 15 0 "[ . 1 . 2]" 1
131 1 8 GLY QA 1 9 THR H 2.720 . 3.640 2.691 2.638 2.754 . 0 0 "[ . 1 . 2]" 1
132 1 9 THR H 1 9 THR HB 0.000 . 3.500 3.336 2.926 3.586 0.086 6 0 "[ . 1 . 2]" 1
133 1 9 THR H 1 10 CYS H 0.000 . 5.000 4.139 3.132 4.305 . 0 0 "[ . 1 . 2]" 1
134 1 9 THR HA 1 10 CYS H 0.000 . 5.000 2.292 2.193 2.818 . 0 0 "[ . 1 . 2]" 1
135 1 9 THR MG 1 10 CYS H 3.220 . 4.640 3.679 2.245 4.415 . 0 0 "[ . 1 . 2]" 1
136 1 10 CYS H 1 10 CYS QB 0.000 . 3.500 2.654 2.420 2.738 . 0 0 "[ . 1 . 2]" 1
137 1 10 CYS H 1 17 CYS HB2 0.000 . 5.000 4.956 4.618 5.079 0.079 15 0 "[ . 1 . 2]" 1
138 1 10 CYS HA 1 11 ASN H 0.000 . 2.700 2.170 2.107 2.217 . 0 0 "[ . 1 . 2]" 1
139 1 10 CYS HA 1 12 THR H 0.000 . 5.000 3.869 3.512 4.074 . 0 0 "[ . 1 . 2]" 1
140 1 10 CYS HB2 1 11 ASN H 3.065 . 4.330 4.161 4.069 4.453 0.123 2 0 "[ . 1 . 2]" 1
141 1 10 CYS HB3 1 12 THR H 0.000 . 5.000 3.077 2.767 3.728 . 0 0 "[ . 1 . 2]" 1
142 1 10 CYS HB2 1 12 THR H 0.000 . 5.000 4.232 3.862 4.985 . 0 0 "[ . 1 . 2]" 1
143 1 10 CYS HB3 1 15 CYS H 0.000 . 5.200 5.037 3.867 5.296 0.096 1 0 "[ . 1 . 2]" 1
144 1 10 CYS HB2 1 15 CYS HB2 0.000 . 3.500 3.495 3.170 3.637 0.137 6 0 "[ . 1 . 2]" 1
145 1 10 CYS HB2 1 15 CYS HB3 0.000 . 5.000 4.544 4.210 4.759 . 0 0 "[ . 1 . 2]" 1
146 1 11 ASN H 1 11 ASN QB 2.850 . 3.900 2.340 2.218 2.733 . 0 0 "[ . 1 . 2]" 1
147 1 11 ASN H 1 11 ASN QD 4.085 . 6.370 3.160 2.247 4.379 . 0 0 "[ . 1 . 2]" 1
148 1 11 ASN H 1 12 THR H 2.195 . 2.590 2.501 2.238 2.623 0.033 17 0 "[ . 1 . 2]" 1
149 1 11 ASN H 1 12 THR HB 3.650 . 5.500 4.964 4.694 5.122 . 0 0 "[ . 1 . 2]" 1
150 1 11 ASN HA 1 12 THR H 0.000 . 3.500 3.504 3.462 3.532 0.032 8 0 "[ . 1 . 2]" 1
151 1 11 ASN QB 1 12 THR H 3.160 . 4.520 2.912 2.453 3.562 . 0 0 "[ . 1 . 2]" 1
152 1 12 THR H 1 12 THR HB 0.000 . 2.700 2.706 2.604 2.793 0.093 10 0 "[ . 1 . 2]" 1
153 1 12 THR H 1 13 PRO HD3 3.455 . 5.110 4.482 4.228 4.750 . 0 0 "[ . 1 . 2]" 1
154 1 12 THR HA 1 12 THR MG 2.720 . 3.640 2.261 2.075 2.367 . 0 0 "[ . 1 . 2]" 1
155 1 12 THR HA 1 13 PRO QG 3.340 . 4.880 3.773 3.698 3.844 . 0 0 "[ . 1 . 2]" 1
156 1 12 THR HA 1 13 PRO QD 2.640 . 3.480 1.862 1.782 1.940 0.018 3 0 "[ . 1 . 2]" 1
157 1 12 THR HA 1 15 CYS QB 0.000 . 6.000 5.115 4.852 5.374 . 0 0 "[ . 1 . 2]" 1
158 1 12 THR HB 1 15 CYS QB 0.000 . 6.000 2.856 2.530 3.266 . 0 0 "[ . 1 . 2]" 1
159 1 12 THR MG 1 13 PRO QD 3.315 . 4.830 2.328 1.959 2.631 . 0 0 "[ . 1 . 2]" 1
160 1 12 THR MG 1 15 CYS H 4.165 . 6.530 4.104 3.637 4.978 . 0 0 "[ . 1 . 2]" 1
161 1 13 PRO HA 1 14 GLY H 2.100 . 2.400 2.162 2.103 2.193 . 0 0 "[ . 1 . 2]" 1
162 1 13 PRO HA 1 14 GLY QA 3.175 . 4.550 3.935 3.894 3.957 . 0 0 "[ . 1 . 2]" 1
163 1 13 PRO HA 1 15 CYS H 2.640 . 3.480 3.499 3.419 3.567 0.087 8 0 "[ . 1 . 2]" 1
164 1 13 PRO QB 1 14 GLY H 2.890 . 3.980 3.149 2.950 3.214 . 0 0 "[ . 1 . 2]" 1
165 1 13 PRO QD 1 15 CYS QB 0.000 . 5.500 5.385 5.147 5.544 0.044 6 0 "[ . 1 . 2]" 1
166 1 13 PRO QD 1 15 CYS H 0.000 . 6.000 5.111 4.875 5.756 . 0 0 "[ . 1 . 2]" 1
167 1 14 GLY H 1 15 CYS H 2.240 . 2.680 2.651 2.448 2.747 0.067 13 0 "[ . 1 . 2]" 1
168 1 14 GLY QA 1 15 CYS H 0.000 . 3.500 2.847 2.768 2.924 . 0 0 "[ . 1 . 2]" 1
169 1 15 CYS H 1 15 CYS HA 2.350 . 2.900 2.882 2.830 2.934 0.034 4 0 "[ . 1 . 2]" 1
170 1 15 CYS H 1 15 CYS HB3 0.000 . 3.600 3.620 3.574 3.707 0.107 8 0 "[ . 1 . 2]" 1
171 1 15 CYS H 1 16 SER H 3.230 . 4.660 4.451 4.232 4.551 . 0 0 "[ . 1 . 2]" 1
172 1 15 CYS H 1 22 CYS HB3 0.000 . 6.000 5.170 4.934 5.409 . 0 0 "[ . 1 . 2]" 1
173 1 15 CYS HA 1 16 SER H 0.000 . 2.700 2.124 2.102 2.160 . 0 0 "[ . 1 . 2]" 1
174 1 15 CYS HA 1 22 CYS QB 0.000 . 6.000 4.276 3.892 4.653 . 0 0 "[ . 1 . 2]" 1
175 1 15 CYS HA 1 23 THR H 0.000 . 5.000 4.453 4.059 4.871 . 0 0 "[ . 1 . 2]" 1
176 1 15 CYS HA 1 24 ARG HA 2.735 . 3.670 2.609 2.271 3.380 . 0 0 "[ . 1 . 2]" 1
177 1 15 CYS HA 1 24 ARG QB 3.795 . 5.790 4.042 3.342 5.066 . 0 0 "[ . 1 . 2]" 1
178 1 15 CYS QB 1 16 SER H 2.650 . 3.500 3.206 3.071 3.378 . 0 0 "[ . 1 . 2]" 1
179 1 15 CYS HB2 1 23 THR H 3.905 . 6.010 5.073 4.894 5.318 . 0 0 "[ . 1 . 2]" 1
180 1 15 CYS HB3 1 23 THR H 0.000 . 6.000 3.456 3.214 3.708 . 0 0 "[ . 1 . 2]" 1
181 1 16 SER H 1 16 SER HB3 2.830 . 3.860 2.768 2.527 3.646 . 0 0 "[ . 1 . 2]" 1
182 1 16 SER H 1 16 SER HB2 2.830 . 3.860 2.647 2.502 3.548 . 0 0 "[ . 1 . 2]" 1
183 1 16 SER H 1 17 CYS H 3.155 . 4.510 4.505 4.370 4.554 0.044 10 0 "[ . 1 . 2]" 1
184 1 16 SER H 1 18 THR H 0.000 . 6.000 5.629 5.313 6.021 0.021 15 0 "[ . 1 . 2]" 1
185 1 16 SER H 1 22 CYS HB3 0.000 . 6.000 4.566 4.211 4.958 . 0 0 "[ . 1 . 2]" 1
186 1 16 SER H 1 23 THR H 0.000 . 3.500 3.350 3.082 3.561 0.061 19 0 "[ . 1 . 2]" 1
187 1 16 SER H 1 22 CYS HA 0.000 . 5.000 4.867 4.695 5.087 0.087 15 0 "[ . 1 . 2]" 1
188 1 16 SER H 1 24 ARG HA 3.260 . 4.720 3.203 2.939 3.450 . 0 0 "[ . 1 . 2]" 1
189 1 16 SER H 1 24 ARG QB 0.000 . 6.000 5.039 4.662 5.414 . 0 0 "[ . 1 . 2]" 1
190 1 16 SER HA 1 17 CYS H 0.000 . 5.000 2.191 2.131 2.234 . 0 0 "[ . 1 . 2]" 1
191 1 16 SER HA 1 23 THR H 0.000 . 5.000 4.650 4.505 4.816 . 0 0 "[ . 1 . 2]" 1
192 1 16 SER QB 1 25 ASP H 0.000 . 6.000 3.558 2.751 4.491 . 0 0 "[ . 1 . 2]" 1
193 1 17 CYS H 1 17 CYS HB3 0.000 . 3.500 2.423 2.359 2.660 . 0 0 "[ . 1 . 2]" 1
194 1 17 CYS H 1 17 CYS HB2 0.000 . 3.500 2.758 2.570 2.854 . 0 0 "[ . 1 . 2]" 1
195 1 17 CYS H 1 18 THR H 3.650 . 5.500 4.227 4.075 4.411 . 0 0 "[ . 1 . 2]" 1
196 1 17 CYS H 1 22 CYS HA 3.385 . 4.970 4.545 3.877 4.789 . 0 0 "[ . 1 . 2]" 1
197 1 17 CYS HA 1 18 THR H 0.000 . 2.700 2.154 2.046 2.229 . 0 0 "[ . 1 . 2]" 1
198 1 17 CYS HA 1 22 CYS HA 0.000 . 3.500 2.207 1.493 2.417 . 0 0 "[ . 1 . 2]" 1
199 1 17 CYS HA 1 22 CYS QB 4.090 . 6.380 3.646 3.415 3.851 . 0 0 "[ . 1 . 2]" 1
200 1 17 CYS HA 1 23 THR H 0.000 . 3.500 3.469 2.377 3.627 0.127 1 0 "[ . 1 . 2]" 1
201 1 17 CYS HB3 1 18 THR H 3.625 . 5.450 4.445 4.150 4.525 . 0 0 "[ . 1 . 2]" 1
202 1 17 CYS HB2 1 18 THR H 0.000 . 5.000 4.388 4.212 4.514 . 0 0 "[ . 1 . 2]" 1
203 1 17 CYS HB3 1 19 TRP H 0.000 . 5.000 4.226 3.656 4.431 . 0 0 "[ . 1 . 2]" 1
204 1 17 CYS HB2 1 19 TRP H 0.000 . 5.000 4.999 4.929 5.034 0.034 1 0 "[ . 1 . 2]" 1
205 1 18 THR H 1 18 THR HA 2.350 . 2.900 2.921 2.907 2.937 0.037 14 0 "[ . 1 . 2]" 1
206 1 18 THR H 1 18 THR HB 0.000 . 2.700 2.649 2.585 2.720 0.020 13 0 "[ . 1 . 2]" 1
207 1 18 THR H 1 19 TRP H 2.830 . 3.860 3.463 3.247 3.574 . 0 0 "[ . 1 . 2]" 1
208 1 18 THR H 1 21 ILE H 3.355 . 4.910 3.933 3.700 4.123 . 0 0 "[ . 1 . 2]" 1
209 1 18 THR H 1 22 CYS HA 0.000 . 5.000 2.409 2.121 2.902 . 0 0 "[ . 1 . 2]" 1
210 1 18 THR H 1 23 THR H 0.000 . 5.000 3.066 2.909 3.278 . 0 0 "[ . 1 . 2]" 1
211 1 18 THR HA 1 18 THR MG 2.755 . 3.710 2.319 2.192 2.363 . 0 0 "[ . 1 . 2]" 1
212 1 18 THR HA 1 19 TRP H 0.000 . 3.500 2.365 2.313 2.379 . 0 0 "[ . 1 . 2]" 1
213 1 18 THR HA 1 19 TRP HA 3.170 . 4.540 4.609 4.573 4.621 0.081 6 0 "[ . 1 . 2]" 1
214 1 18 THR HB 1 21 ILE MG 0.000 . 5.000 4.264 4.136 4.559 . 0 0 "[ . 1 . 2]" 1
215 1 18 THR MG 1 19 TRP H 0.000 . 6.500 3.829 3.718 3.887 . 0 0 "[ . 1 . 2]" 1
216 1 19 TRP H 1 19 TRP HA 2.300 . 2.800 2.567 2.537 2.583 . 0 0 "[ . 1 . 2]" 1
217 1 19 TRP H 1 19 TRP QB 2.570 . 3.340 2.201 2.172 2.260 . 0 0 "[ . 1 . 2]" 1
218 1 19 TRP H 1 20 PRO HA 0.000 . 5.000 4.171 4.121 4.198 . 0 0 "[ . 1 . 2]" 1
219 1 19 TRP H 1 20 PRO QD 4.090 . 6.380 5.385 5.379 5.403 . 0 0 "[ . 1 . 2]" 1
220 1 19 TRP H 1 21 ILE H 3.400 . 5.000 3.974 3.861 4.072 . 0 0 "[ . 1 . 2]" 1
221 1 19 TRP H 1 22 CYS HA 3.650 . 5.500 5.477 5.356 5.558 0.058 5 0 "[ . 1 . 2]" 1
222 1 19 TRP HA 1 19 TRP HD1 3.295 . 4.790 2.648 2.578 2.734 . 0 0 "[ . 1 . 2]" 1
223 1 19 TRP HA 1 19 TRP HE3 3.480 . 5.160 4.801 4.725 4.875 . 0 0 "[ . 1 . 2]" 1
224 1 19 TRP HA 1 20 PRO HA 0.000 . 3.500 1.608 1.588 1.620 . 0 0 "[ . 1 . 2]" 1
225 1 19 TRP HA 1 21 ILE H 0.000 . 5.000 2.855 2.711 3.015 . 0 0 "[ . 1 . 2]" 1
226 1 19 TRP QB 1 19 TRP HZ3 0.000 . 6.000 4.671 4.660 4.681 . 0 0 "[ . 1 . 2]" 1
227 1 19 TRP QB 1 21 ILE H 0.000 . 6.000 4.503 4.442 4.572 . 0 0 "[ . 1 . 2]" 1
228 1 19 TRP HD1 1 20 PRO HA 3.340 . 4.880 2.674 2.523 2.822 . 0 0 "[ . 1 . 2]" 1
229 1 19 TRP HD1 1 20 PRO QB 3.650 . 5.500 3.702 3.539 3.894 . 0 0 "[ . 1 . 2]" 1
230 1 19 TRP HD1 1 20 PRO QG 4.090 . 6.380 5.485 5.329 5.664 . 0 0 "[ . 1 . 2]" 1
231 1 19 TRP HE3 1 20 PRO QB 0.000 . 6.000 4.894 4.665 5.062 . 0 0 "[ . 1 . 2]" 1
232 1 19 TRP HE3 1 20 PRO QG 4.090 . 6.380 5.187 4.949 5.361 . 0 0 "[ . 1 . 2]" 1
233 1 19 TRP HE3 1 20 PRO QD 4.090 . 6.380 4.356 4.170 4.538 . 0 0 "[ . 1 . 2]" 1
234 1 19 TRP HZ3 1 20 PRO QD 4.090 . 6.380 5.379 5.182 5.587 . 0 0 "[ . 1 . 2]" 1
235 1 19 TRP HZ3 1 20 PRO QB 0.000 . 6.000 5.646 5.359 5.870 . 0 0 "[ . 1 . 2]" 1
236 1 19 TRP HZ3 1 20 PRO QG 0.000 . 6.000 5.634 5.333 5.884 . 0 0 "[ . 1 . 2]" 1
237 1 6 PHE QB 1 19 TRP HZ2 0.000 . 6.000 5.145 4.676 5.615 . 0 0 "[ . 1 . 2]" 1
238 1 20 PRO HA 1 21 ILE H 0.000 . 5.000 3.080 3.026 3.129 . 0 0 "[ . 1 . 2]" 1
239 1 20 PRO QB 1 21 ILE H 0.000 . 5.000 3.989 3.956 4.015 . 0 0 "[ . 1 . 2]" 1
240 1 20 PRO QB 1 21 ILE HA 0.000 . 6.000 4.389 4.341 4.428 . 0 0 "[ . 1 . 2]" 1
241 1 20 PRO QG 1 21 ILE H 0.000 . 5.000 4.075 3.958 4.184 . 0 0 "[ . 1 . 2]" 1
242 1 20 PRO QG 1 21 ILE MD 0.000 . 7.000 3.577 2.958 3.951 . 0 0 "[ . 1 . 2]" 1
243 1 20 PRO QD 1 21 ILE H 3.510 . 5.220 2.875 2.711 3.013 . 0 0 "[ . 1 . 2]" 1
244 1 20 PRO QD 1 21 ILE QG 0.000 . 5.500 2.209 2.060 2.358 . 0 0 "[ . 1 . 2]" 1
245 1 21 ILE H 1 21 ILE QG 4.090 . 6.380 2.787 2.666 2.903 . 0 0 "[ . 1 . 2]" 1
246 1 21 ILE H 1 21 ILE MD 4.165 . 6.530 3.994 3.634 4.195 . 0 0 "[ . 1 . 2]" 1
247 1 21 ILE H 1 22 CYS H 3.480 . 5.160 4.384 4.346 4.441 . 0 0 "[ . 1 . 2]" 1
248 1 21 ILE HA 1 21 ILE MD 3.000 . 4.200 3.413 1.993 3.859 . 0 0 "[ . 1 . 2]" 1
249 1 21 ILE HA 1 22 CYS H 2.255 . 2.710 2.189 2.154 2.214 . 0 0 "[ . 1 . 2]" 1
250 1 21 ILE HB 1 22 CYS H 3.200 . 4.600 4.117 4.064 4.248 . 0 0 "[ . 1 . 2]" 1
251 1 21 ILE MG 1 22 CYS H 3.530 . 5.260 2.440 2.160 2.696 . 0 0 "[ . 1 . 2]" 1
252 1 21 ILE MG 1 23 THR HA 0.000 . 4.500 4.132 3.961 4.346 . 0 0 "[ . 1 . 2]" 1
253 1 21 ILE MG 1 28 PRO HA 3.435 . 5.070 3.287 3.099 3.655 . 0 0 "[ . 1 . 2]" 1
254 1 21 ILE MG 1 28 PRO QB 4.090 . 6.380 2.344 1.962 2.805 . 0 0 "[ . 1 . 2]" 1
255 1 21 ILE MD 1 22 CYS H 3.885 . 5.970 4.729 3.715 5.129 . 0 0 "[ . 1 . 2]" 1
256 1 22 CYS H 1 23 THR H 0.000 . 5.000 4.541 4.504 4.574 . 0 0 "[ . 1 . 2]" 1
257 1 22 CYS HA 1 23 THR H 2.100 . 2.400 2.156 2.111 2.195 . 0 0 "[ . 1 . 2]" 1
258 1 22 CYS QB 1 23 THR H 4.090 . 6.380 3.136 3.043 3.222 . 0 0 "[ . 1 . 2]" 1
259 1 23 THR H 1 23 THR MG 3.205 . 4.610 2.889 2.742 3.154 . 0 0 "[ . 1 . 2]" 1
260 1 23 THR H 1 24 ARG H 0.000 . 6.000 4.446 4.377 4.492 . 0 0 "[ . 1 . 2]" 1
261 1 23 THR HA 1 23 THR HB 2.300 . 2.800 2.484 2.427 2.549 . 0 0 "[ . 1 . 2]" 1
262 1 23 THR HA 1 23 THR MG 2.740 . 3.680 2.376 2.165 2.481 . 0 0 "[ . 1 . 2]" 1
263 1 23 THR HA 1 24 ARG H 0.000 . 3.500 2.224 2.156 2.355 . 0 0 "[ . 1 . 2]" 1
264 1 23 THR HA 1 26 GLY H 0.000 . 5.000 4.643 4.477 4.805 . 0 0 "[ . 1 . 2]" 1
265 1 23 THR HA 1 27 LEU H 0.000 . 5.000 4.494 3.506 4.742 . 0 0 "[ . 1 . 2]" 1
266 1 23 THR HB 1 24 ARG H 0.000 . 3.500 2.836 2.528 3.090 . 0 0 "[ . 1 . 2]" 1
267 1 23 THR HB 1 25 ASP H 3.650 . 5.500 4.399 3.621 4.841 . 0 0 "[ . 1 . 2]" 1
268 1 23 THR HB 1 26 GLY H 0.000 . 2.700 2.702 2.409 2.905 0.205 3 0 "[ . 1 . 2]" 1
269 1 23 THR HB 1 27 LEU H 2.330 . 2.860 2.864 1.799 2.979 0.119 16 0 "[ . 1 . 2]" 1
270 1 23 THR MG 1 24 ARG H 0.000 . 4.500 3.796 3.686 3.898 . 0 0 "[ . 1 . 2]" 1
271 1 23 THR MG 1 26 GLY H 4.165 . 6.530 4.075 3.623 4.464 . 0 0 "[ . 1 . 2]" 1
272 1 23 THR MG 1 26 GLY QA 0.000 . 5.000 3.450 3.270 4.272 . 0 0 "[ . 1 . 2]" 1
273 1 23 THR MG 1 27 LEU H 3.635 . 5.470 4.205 3.334 4.371 . 0 0 "[ . 1 . 2]" 1
274 1 23 THR MG 1 28 PRO QB 4.605 . 7.410 2.371 2.000 2.725 . 0 0 "[ . 1 . 2]" 1
275 1 24 ARG H 1 24 ARG QB 2.865 . 3.930 2.326 2.211 2.472 . 0 0 "[ . 1 . 2]" 1
276 1 24 ARG H 1 24 ARG QG 4.090 . 6.380 3.881 2.659 4.128 . 0 0 "[ . 1 . 2]" 1
277 1 24 ARG H 1 24 ARG QD 4.090 . 6.380 4.441 4.035 4.880 . 0 0 "[ . 1 . 2]" 1
278 1 24 ARG H 1 25 ASP H 0.000 . 5.000 3.955 3.321 4.266 . 0 0 "[ . 1 . 2]" 1
279 1 24 ARG H 1 27 LEU H 2.615 2.100 3.130 3.173 2.783 3.256 0.126 11 0 "[ . 1 . 2]" 1
280 1 24 ARG H 1 27 LEU HA 0.000 . 5.000 4.517 4.361 4.688 . 0 0 "[ . 1 . 2]" 1
281 1 24 ARG H 1 27 LEU QB 3.530 . 5.260 3.346 2.901 3.678 . 0 0 "[ . 1 . 2]" 1
282 1 24 ARG HA 1 24 ARG QD 4.090 . 6.380 2.756 1.796 4.151 0.004 9 0 "[ . 1 . 2]" 1
283 1 24 ARG HA 1 25 ASP H 0.000 . 3.500 2.231 2.122 2.552 . 0 0 "[ . 1 . 2]" 1
284 1 24 ARG HA 1 26 GLY H 0.000 . 5.000 4.104 3.401 4.620 . 0 0 "[ . 1 . 2]" 1
285 1 24 ARG QB 1 24 ARG HE 3.575 . 5.350 3.408 1.851 4.399 . 0 0 "[ . 1 . 2]" 1
286 1 24 ARG QB 1 25 ASP H 3.080 . 4.360 3.901 3.593 4.020 . 0 0 "[ . 1 . 2]" 1
287 1 24 ARG QB 1 27 LEU H 0.000 . 4.500 3.825 3.480 4.192 . 0 0 "[ . 1 . 2]" 1
288 1 24 ARG QG 1 25 ASP H 4.090 . 6.380 3.933 2.796 4.750 . 0 0 "[ . 1 . 2]" 1
289 1 25 ASP H 1 25 ASP QB 2.675 . 3.550 3.260 2.993 3.457 . 0 0 "[ . 1 . 2]" 1
290 1 25 ASP H 1 26 GLY H 2.315 . 2.830 2.648 2.510 2.861 0.031 16 0 "[ . 1 . 2]" 1
291 1 25 ASP H 1 27 LEU H 3.400 . 5.000 4.095 3.944 4.318 . 0 0 "[ . 1 . 2]" 1
292 1 25 ASP H 1 27 LEU QB 0.000 . 6.000 5.368 4.963 5.954 . 0 0 "[ . 1 . 2]" 1
293 1 25 ASP HA 1 25 ASP QB 2.260 . 2.720 2.372 2.154 2.502 . 0 0 "[ . 1 . 2]" 1
294 1 25 ASP HA 1 26 GLY H 2.270 . 2.740 2.752 2.591 2.949 0.209 3 0 "[ . 1 . 2]" 1
295 1 25 ASP HA 1 27 LEU H 3.420 . 5.040 4.440 4.273 4.933 . 0 0 "[ . 1 . 2]" 1
296 1 25 ASP HB3 1 26 GLY H 0.000 . 6.000 4.443 4.323 4.657 . 0 0 "[ . 1 . 2]" 1
297 1 25 ASP HB2 1 26 GLY H 0.000 . 6.000 4.335 4.012 4.631 . 0 0 "[ . 1 . 2]" 1
298 1 25 ASP HB3 1 27 LEU H 0.000 . 6.000 4.652 3.712 5.940 . 0 0 "[ . 1 . 2]" 1
299 1 25 ASP HB2 1 27 LEU H 0.000 . 5.000 4.257 3.280 5.055 0.055 5 0 "[ . 1 . 2]" 1
300 1 26 GLY H 1 27 LEU H 2.380 . 2.960 2.719 2.423 2.917 . 0 0 "[ . 1 . 2]" 1
301 1 26 GLY QA 1 27 LEU H 2.660 . 3.520 2.858 2.656 2.923 . 0 0 "[ . 1 . 2]" 1
302 1 26 GLY QA 1 27 LEU HA 0.000 . 6.000 3.989 3.959 4.004 . 0 0 "[ . 1 . 2]" 1
303 1 27 LEU H 1 27 LEU HA 2.315 . 2.830 2.909 2.885 2.932 0.102 19 0 "[ . 1 . 2]" 1
304 1 27 LEU H 1 27 LEU QB 2.285 . 2.770 2.384 2.298 2.686 . 0 0 "[ . 1 . 2]" 1
305 1 27 LEU H 1 27 LEU HG 3.650 . 5.500 3.218 2.578 4.636 . 0 0 "[ . 1 . 2]" 1
306 1 27 LEU H 1 27 LEU MD1 3.930 . 6.060 3.846 3.582 4.310 . 0 0 "[ . 1 . 2]" 1
307 1 27 LEU H 1 27 LEU MD2 3.930 . 6.060 3.957 3.753 4.663 . 0 0 "[ . 1 . 2]" 1
308 1 27 LEU H 1 28 PRO QD 0.000 . 5.000 4.161 3.928 4.289 . 0 0 "[ . 1 . 2]" 1
309 1 27 LEU HA 1 27 LEU QB 2.365 . 2.930 2.397 2.388 2.405 . 0 0 "[ . 1 . 2]" 1
310 1 27 LEU HA 1 27 LEU HG 2.505 . 3.210 2.957 2.885 3.065 . 0 0 "[ . 1 . 2]" 1
311 1 27 LEU HA 1 27 LEU MD1 4.040 . 6.280 3.374 1.797 3.882 0.003 9 0 "[ . 1 . 2]" 1
312 1 27 LEU HA 1 27 LEU MD2 4.040 . 6.280 2.500 1.888 3.846 . 0 0 "[ . 1 . 2]" 1
313 1 27 LEU HA 1 28 PRO QG 0.000 . 4.500 3.783 3.664 3.883 . 0 0 "[ . 1 . 2]" 1
314 1 27 LEU HA 1 28 PRO QD 2.520 . 3.240 1.876 1.755 1.978 0.045 20 0 "[ . 1 . 2]" 1
315 1 27 LEU QB 1 28 PRO QD . . 3.500 3.170 2.718 3.664 0.164 9 0 "[ . 1 . 2]" 1
316 1 27 LEU HG 1 28 PRO QD 3.035 . 4.270 4.059 3.051 4.364 0.094 6 0 "[ . 1 . 2]" 1
317 1 27 LEU QD 1 28 PRO QG 0.000 . 7.000 4.021 3.223 4.456 . 0 0 "[ . 1 . 2]" 1
318 1 27 LEU QD 1 28 PRO QD 4.335 . 6.870 2.466 1.802 2.793 . 0 0 "[ . 1 . 2]" 1
319 1 27 LEU HA 1 28 PRO QB 0.000 . 4.500 4.599 4.506 4.686 0.186 9 0 "[ . 1 . 2]" 1
320 1 27 LEU QB 1 28 PRO QG 0.000 . 3.500 4.690 4.169 5.231 1.731 16 20 [**-************+****] 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 120
_Distance_constraint_stats_list.Viol_total 14019.697
_Distance_constraint_stats_list.Viol_max 7.716
_Distance_constraint_stats_list.Viol_rms 1.0373
_Distance_constraint_stats_list.Viol_average_all_restraints 5.8415
_Distance_constraint_stats_list.Viol_average_violations_only 5.8415
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 THR 236.471 6.742 15 20 [*************-+*****]
1 17 CYS 271.249 7.716 2 20 [*+*****************-]
1 19 TRP 193.265 5.590 5 20 [****+************-**]
1 22 CYS 193.265 5.590 5 20 [****+************-**]
1 23 THR 236.471 6.742 15 20 [*************-+*****]
1 24 ARG 271.249 7.716 2 20 [*+*****************-]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 THR O 1 23 THR H 1.880 . 2.300 8.678 8.467 9.042 6.742 15 20 [*************-+*****] 2
2 1 4 THR O 1 23 THR N 1.880 . 3.210 8.655 8.439 9.042 5.832 15 20 [*************-+*****] 2
3 1 17 CYS O 1 24 ARG H 1.880 . 2.300 9.790 9.389 10.016 7.716 2 20 [*+*****************-] 2
4 1 17 CYS O 1 24 ARG N 1.880 . 3.210 9.283 8.871 9.576 6.366 2 20 [*+*****************-] 2
5 1 19 TRP O 1 22 CYS H 1.880 . 2.300 7.830 7.762 7.890 5.590 5 20 [****+************-**] 2
6 1 19 TRP O 1 22 CYS N 1.880 . 3.210 7.343 7.277 7.405 4.195 5 20 [****+************-**] 2
stop_
save_
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