NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649826 |
6vgt   |
30710 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vgt
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 246
_Distance_constraint_stats_list.Viol_count 681
_Distance_constraint_stats_list.Viol_total 1888.943
_Distance_constraint_stats_list.Viol_max 0.999
_Distance_constraint_stats_list.Viol_rms 0.0691
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0192
_Distance_constraint_stats_list.Viol_average_violations_only 0.1387
_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 ABA 0.943 0.645 20 1 "[ . 1 . +]"
1 3 PRO 16.593 0.482 13 0 "[ . 1 . 2]"
1 4 VAL 0.596 0.154 20 0 "[ . 1 . 2]"
1 5 CYS 2.411 0.645 20 1 "[ . 1 . +]"
1 6 ALA 1.586 0.357 10 0 "[ . 1 . 2]"
1 7 VAL 4.022 0.230 5 0 "[ . 1 . 2]"
1 8 ALA 0.144 0.058 3 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.173 0.111 6 0 "[ . 1 . 2]"
1 17 ALA 0.786 0.154 17 0 "[ . 1 . 2]"
1 18 CYS 3.716 0.278 17 0 "[ . 1 . 2]"
1 19 GLY 2.369 0.278 17 0 "[ . 1 . 2]"
1 20 TRP 4.620 0.582 6 1 "[ .+ 1 . 2]"
1 21 VAL 9.776 0.448 15 0 "[ . 1 . 2]"
1 23 GLY 2.320 0.325 2 0 "[ . 1 . 2]"
1 24 GLY 0.198 0.057 6 0 "[ . 1 . 2]"
1 25 ILE 7.714 0.558 14 1 "[ . 1 +. 2]"
1 26 PHE 6.985 0.558 14 1 "[ . 1 +. 2]"
1 27 THR 1.484 0.216 16 0 "[ . 1 . 2]"
1 28 GLY 0.115 0.073 9 0 "[ . 1 . 2]"
1 29 VAL 5.014 0.213 9 0 "[ . 1 . 2]"
1 31 VAL 4.347 0.216 16 0 "[ . 1 . 2]"
1 32 VAL 7.116 0.278 20 0 "[ . 1 . 2]"
1 33 VAL 9.499 0.350 15 0 "[ . 1 . 2]"
1 34 DAL 12.616 0.999 18 10 "[ . **-** .**+**]"
1 35 LEU 7.024 0.503 4 1 "[ +. 1 . 2]"
1 36 LYS 7.503 0.488 16 0 "[ . 1 . 2]"
1 37 HIS 4.339 0.225 12 0 "[ . 1 . 2]"
1 38 CYS 11.295 0.999 18 10 "[ . **-** .**+**]"
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 1 ABA HA 1 4 VAL HB 3.500 . 4.500 2.996 2.492 4.654 0.154 20 0 "[ . 1 . 2]" 1
2 1 1 ABA HA 1 4 VAL MG1 4.500 . 5.500 3.599 2.939 5.292 . 0 0 "[ . 1 . 2]" 1
3 1 1 ABA HA 1 4 VAL MG2 4.500 . 5.500 4.019 1.868 5.643 0.143 20 0 "[ . 1 . 2]" 1
4 1 1 ABA HA 1 5 CYS H 2.500 . 3.500 2.957 2.246 4.145 0.645 20 1 "[ . 1 . +]" 1
5 1 3 PRO HA 1 3 PRO HB2 2.500 . 3.500 2.910 2.739 2.987 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO HA 1 3 PRO HB3 2.500 . 3.500 2.302 2.289 2.313 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO HA 1 6 ALA H 6.000 . 7.000 3.659 3.382 4.238 . 0 0 "[ . 1 . 2]" 1
8 1 3 PRO HA 1 6 ALA MB 2.500 . 3.500 2.524 2.307 2.844 . 0 0 "[ . 1 . 2]" 1
9 1 3 PRO HB2 1 3 PRO HD2 2.500 . 3.500 3.216 2.797 3.982 0.482 13 0 "[ . 1 . 2]" 1
10 1 3 PRO HB2 1 3 PRO HD3 2.500 . 3.500 3.841 3.798 3.892 0.392 5 0 "[ . 1 . 2]" 1
11 1 3 PRO HB3 1 3 PRO HD2 2.500 . 3.500 3.852 3.818 3.917 0.417 5 0 "[ . 1 . 2]" 1
12 1 4 VAL HA 1 4 VAL MG1 2.500 . 3.500 2.394 2.155 2.510 . 0 0 "[ . 1 . 2]" 1
13 1 4 VAL HA 1 4 VAL MG2 2.500 . 3.500 2.353 2.173 3.181 . 0 0 "[ . 1 . 2]" 1
14 1 4 VAL HA 1 5 CYS H 5.000 . 6.000 3.559 3.530 3.574 . 0 0 "[ . 1 . 2]" 1
15 1 4 VAL HA 1 7 VAL H 5.000 . 6.000 3.803 3.486 4.371 . 0 0 "[ . 1 . 2]" 1
16 1 4 VAL HA 1 7 VAL HB 2.500 . 3.500 3.114 2.721 3.517 0.017 3 0 "[ . 1 . 2]" 1
17 1 4 VAL HA 1 8 ALA H 6.000 . 7.000 4.230 3.917 4.529 . 0 0 "[ . 1 . 2]" 1
18 1 4 VAL HB 1 5 CYS H 2.500 . 3.500 2.596 2.175 3.600 0.100 6 0 "[ . 1 . 2]" 1
19 1 4 VAL MG1 1 5 CYS H 5.000 . 6.000 3.250 2.398 4.002 . 0 0 "[ . 1 . 2]" 1
20 1 4 VAL MG2 1 5 CYS H 5.000 . 6.000 3.669 1.718 3.935 0.082 6 0 "[ . 1 . 2]" 1
21 1 5 CYS H 1 5 CYS HB2 3.500 . 4.500 2.612 2.124 3.623 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 5 CYS HB3 3.500 . 4.500 3.347 2.385 3.583 . 0 0 "[ . 1 . 2]" 1
23 1 5 CYS H 1 6 ALA H 2.500 . 3.500 2.588 2.383 2.684 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS HA 1 5 CYS HB2 2.500 . 3.500 2.881 2.353 3.023 . 0 0 "[ . 1 . 2]" 1
25 1 5 CYS HA 1 5 CYS HB3 2.500 . 3.500 2.545 2.262 2.684 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS HB2 1 6 ALA H 3.500 . 4.500 2.875 2.596 3.827 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS HB3 1 6 ALA H 2.500 . 3.500 3.537 3.252 3.857 0.357 10 0 "[ . 1 . 2]" 1
28 1 6 ALA H 1 6 ALA HA 2.500 . 3.500 2.810 2.706 2.833 . 0 0 "[ . 1 . 2]" 1
29 1 6 ALA H 1 6 ALA MB 2.500 . 3.500 2.159 2.026 2.242 . 0 0 "[ . 1 . 2]" 1
30 1 6 ALA H 1 7 VAL H 2.500 . 3.500 2.737 2.648 3.028 . 0 0 "[ . 1 . 2]" 1
31 1 6 ALA H 1 7 VAL MG1 5.000 . 6.000 5.743 4.358 6.093 0.093 12 0 "[ . 1 . 2]" 1
32 1 6 ALA HA 1 7 VAL H 5.000 . 6.000 3.554 3.540 3.575 . 0 0 "[ . 1 . 2]" 1
33 1 6 ALA HA 1 9 ALA H 3.500 . 4.500 3.536 3.437 3.699 . 0 0 "[ . 1 . 2]" 1
34 1 6 ALA HA 1 9 ALA MB 4.000 . 5.000 2.631 2.378 2.893 . 0 0 "[ . 1 . 2]" 1
35 1 6 ALA MB 1 7 VAL H 5.000 . 6.000 2.533 2.371 2.706 . 0 0 "[ . 1 . 2]" 1
36 1 7 VAL H 1 7 VAL HA 2.500 . 3.500 2.824 2.817 2.834 . 0 0 "[ . 1 . 2]" 1
37 1 7 VAL H 1 7 VAL HB 2.500 . 3.500 2.356 2.217 2.405 . 0 0 "[ . 1 . 2]" 1
38 1 7 VAL H 1 7 VAL MG1 2.500 . 3.500 3.601 2.605 3.730 0.230 5 0 "[ . 1 . 2]" 1
39 1 7 VAL H 1 8 ALA H 2.500 . 3.500 2.676 2.641 2.718 . 0 0 "[ . 1 . 2]" 1
40 1 7 VAL HA 1 7 VAL HB 2.500 . 3.500 2.985 2.646 3.025 . 0 0 "[ . 1 . 2]" 1
41 1 7 VAL HA 1 7 VAL MG1 2.500 . 3.500 2.494 2.357 3.136 . 0 0 "[ . 1 . 2]" 1
42 1 7 VAL HA 1 7 VAL MG2 2.500 . 3.500 2.235 2.044 2.333 . 0 0 "[ . 1 . 2]" 1
43 1 7 VAL HA 1 8 ALA H 5.000 . 6.000 3.556 3.539 3.567 . 0 0 "[ . 1 . 2]" 1
44 1 7 VAL HB 1 8 ALA H 2.500 . 3.500 2.653 2.504 3.558 0.058 3 0 "[ . 1 . 2]" 1
45 1 7 VAL MG1 1 8 ALA H 5.000 . 6.000 3.050 1.767 3.240 0.033 6 0 "[ . 1 . 2]" 1
46 1 7 VAL MG2 1 8 ALA H 5.000 . 6.000 3.920 3.880 3.962 . 0 0 "[ . 1 . 2]" 1
47 1 8 ALA H 1 8 ALA HA 2.500 . 3.500 2.827 2.822 2.840 . 0 0 "[ . 1 . 2]" 1
48 1 8 ALA H 1 8 ALA MB 2.500 . 3.500 2.139 2.030 2.235 . 0 0 "[ . 1 . 2]" 1
49 1 9 ALA H 1 9 ALA HA 2.500 . 3.500 2.828 2.812 2.833 . 0 0 "[ . 1 . 2]" 1
50 1 9 ALA H 1 9 ALA MB 2.500 . 3.500 2.117 2.027 2.235 . 0 0 "[ . 1 . 2]" 1
51 1 9 ALA MB 1 11 ALA H 5.000 . 6.000 4.695 4.388 4.928 . 0 0 "[ . 1 . 2]" 1
52 1 11 ALA H 1 11 ALA HA 2.500 . 3.500 2.820 2.805 2.829 . 0 0 "[ . 1 . 2]" 1
53 1 11 ALA H 1 11 ALA MB 2.500 . 3.500 2.102 2.023 2.233 . 0 0 "[ . 1 . 2]" 1
54 1 11 ALA HA 1 14 ALA H 5.000 . 6.000 3.606 3.431 4.207 . 0 0 "[ . 1 . 2]" 1
55 1 11 ALA MB 1 12 ALA H 4.000 . 5.000 2.596 2.418 2.722 . 0 0 "[ . 1 . 2]" 1
56 1 12 ALA H 1 12 ALA HA 2.500 . 3.500 2.841 2.819 2.917 . 0 0 "[ . 1 . 2]" 1
57 1 12 ALA H 1 12 ALA MB 2.500 . 3.500 2.158 2.045 2.251 . 0 0 "[ . 1 . 2]" 1
58 1 13 ALA H 1 13 ALA HA 2.500 . 3.500 2.826 2.810 2.842 . 0 0 "[ . 1 . 2]" 1
59 1 13 ALA H 1 13 ALA MB 2.500 . 3.500 2.131 2.024 2.233 . 0 0 "[ . 1 . 2]" 1
60 1 13 ALA H 1 14 ALA H 2.500 . 3.500 2.671 2.593 2.907 . 0 0 "[ . 1 . 2]" 1
61 1 13 ALA HA 1 14 ALA H 3.500 . 4.500 3.535 3.469 3.572 . 0 0 "[ . 1 . 2]" 1
62 1 13 ALA MB 1 14 ALA H 3.500 . 4.500 2.610 2.231 2.911 . 0 0 "[ . 1 . 2]" 1
63 1 16 ALA H 1 16 ALA HA 2.500 . 3.500 2.921 2.902 2.928 . 0 0 "[ . 1 . 2]" 1
64 1 16 ALA H 1 16 ALA MB 2.500 . 3.500 2.221 2.127 2.311 . 0 0 "[ . 1 . 2]" 1
65 1 16 ALA H 1 17 ALA H 2.500 . 3.500 2.422 2.326 2.519 . 0 0 "[ . 1 . 2]" 1
66 1 16 ALA H 1 17 ALA MB 6.000 . 7.000 4.048 3.917 4.176 . 0 0 "[ . 1 . 2]" 1
67 1 16 ALA HA 1 19 GLY H 5.000 . 6.000 3.892 3.614 4.770 . 0 0 "[ . 1 . 2]" 1
68 1 16 ALA HA 1 20 TRP H 6.000 . 7.000 3.727 3.024 4.343 . 0 0 "[ . 1 . 2]" 1
69 1 16 ALA MB 1 17 ALA H 2.500 . 3.500 2.387 2.176 2.594 . 0 0 "[ . 1 . 2]" 1
70 1 16 ALA MB 1 20 TRP HD1 5.000 . 6.000 3.989 2.153 6.111 0.111 6 0 "[ . 1 . 2]" 1
71 1 17 ALA H 1 17 ALA HA 2.500 . 3.500 2.830 2.807 2.905 . 0 0 "[ . 1 . 2]" 1
72 1 17 ALA H 1 17 ALA MB 2.500 . 3.500 2.138 2.024 2.232 . 0 0 "[ . 1 . 2]" 1
73 1 17 ALA H 1 18 CYS H 2.500 . 3.500 2.805 2.755 2.934 . 0 0 "[ . 1 . 2]" 1
74 1 17 ALA HA 1 18 CYS H 3.500 . 4.500 3.562 3.555 3.568 . 0 0 "[ . 1 . 2]" 1
75 1 17 ALA HA 1 20 TRP H 5.000 . 6.000 3.699 3.391 4.333 . 0 0 "[ . 1 . 2]" 1
76 1 17 ALA HA 1 20 TRP HB2 3.500 . 4.500 2.973 2.317 4.547 0.047 6 0 "[ . 1 . 2]" 1
77 1 17 ALA HA 1 20 TRP HB3 3.500 . 4.500 4.235 2.606 4.654 0.154 17 0 "[ . 1 . 2]" 1
78 1 17 ALA HA 1 20 TRP HD1 6.000 . 7.000 4.595 1.964 5.974 . 0 0 "[ . 1 . 2]" 1
79 1 17 ALA MB 1 18 CYS H 2.500 . 3.500 2.330 2.008 2.526 . 0 0 "[ . 1 . 2]" 1
80 1 17 ALA MB 1 20 TRP HD1 6.000 . 7.000 5.628 3.683 7.025 0.025 10 0 "[ . 1 . 2]" 1
81 1 18 CYS H 1 18 CYS HA 2.500 . 3.500 2.812 2.797 2.822 . 0 0 "[ . 1 . 2]" 1
82 1 18 CYS H 1 18 CYS HB2 2.500 . 3.500 2.615 2.303 3.563 0.063 6 0 "[ . 1 . 2]" 1
83 1 18 CYS H 1 18 CYS HB3 2.500 . 3.500 3.321 2.315 3.581 0.081 5 0 "[ . 1 . 2]" 1
84 1 18 CYS H 1 19 GLY H 2.500 . 3.500 2.684 2.652 2.790 . 0 0 "[ . 1 . 2]" 1
85 1 18 CYS H 1 20 TRP H 4.000 . 5.000 4.255 3.811 4.682 . 0 0 "[ . 1 . 2]" 1
86 1 18 CYS H 1 20 TRP HB2 5.000 . 6.000 5.311 4.630 6.069 0.069 6 0 "[ . 1 . 2]" 1
87 1 18 CYS HA 1 18 CYS HB2 2.500 . 3.500 2.890 2.355 3.029 . 0 0 "[ . 1 . 2]" 1
88 1 18 CYS HA 1 18 CYS HB3 2.500 . 3.500 2.536 2.513 2.596 . 0 0 "[ . 1 . 2]" 1
89 1 18 CYS HA 1 21 VAL H 5.000 . 6.000 3.853 3.339 4.339 . 0 0 "[ . 1 . 2]" 1
90 1 18 CYS HA 1 21 VAL HB 3.500 . 4.500 3.821 2.455 4.526 0.026 14 0 "[ . 1 . 2]" 1
91 1 18 CYS HA 1 21 VAL MG1 5.000 . 6.000 4.140 1.808 5.431 . 0 0 "[ . 1 . 2]" 1
92 1 18 CYS HB2 1 19 GLY H 2.500 . 3.500 2.858 2.526 3.778 0.278 17 0 "[ . 1 . 2]" 1
93 1 18 CYS HB3 1 19 GLY H 2.500 . 3.500 3.566 3.257 3.679 0.179 17 0 "[ . 1 . 2]" 1
94 1 19 GLY H 1 19 GLY HA2 2.500 . 3.500 2.841 2.788 2.904 . 0 0 "[ . 1 . 2]" 1
95 1 19 GLY H 1 19 GLY HA3 2.500 . 3.500 2.312 2.302 2.335 . 0 0 "[ . 1 . 2]" 1
96 1 19 GLY H 1 20 TRP H 2.500 . 3.500 2.680 2.436 2.947 . 0 0 "[ . 1 . 2]" 1
97 1 19 GLY HA2 1 20 TRP H 3.500 . 4.500 3.554 3.472 3.589 . 0 0 "[ . 1 . 2]" 1
98 1 19 GLY HA3 1 20 TRP H 3.500 . 4.500 2.761 2.515 3.012 . 0 0 "[ . 1 . 2]" 1
99 1 20 TRP H 1 20 TRP HA 2.500 . 3.500 2.832 2.798 2.894 . 0 0 "[ . 1 . 2]" 1
100 1 20 TRP H 1 20 TRP HB2 2.500 . 3.500 2.333 2.041 2.471 . 0 0 "[ . 1 . 2]" 1
101 1 20 TRP H 1 20 TRP HB3 3.500 . 4.500 3.430 2.563 3.591 . 0 0 "[ . 1 . 2]" 1
102 1 20 TRP H 1 20 TRP HD1 5.000 . 6.000 2.821 1.955 5.186 . 0 0 "[ . 1 . 2]" 1
103 1 20 TRP HA 1 20 TRP HB2 2.500 . 3.500 2.942 2.479 3.027 . 0 0 "[ . 1 . 2]" 1
104 1 20 TRP HA 1 20 TRP HB3 2.500 . 3.500 2.633 2.492 3.026 . 0 0 "[ . 1 . 2]" 1
105 1 20 TRP HA 1 20 TRP HE3 4.500 . 5.500 3.884 1.722 5.244 0.078 14 0 "[ . 1 . 2]" 1
106 1 20 TRP HA 1 21 VAL H 3.500 . 4.500 3.546 3.518 3.571 . 0 0 "[ . 1 . 2]" 1
107 1 20 TRP HA 1 23 GLY H 6.000 . 7.000 6.369 3.808 7.090 0.090 18 0 "[ . 1 . 2]" 1
108 1 20 TRP HB2 1 21 VAL H 2.500 . 3.500 2.735 1.940 3.691 0.191 1 0 "[ . 1 . 2]" 1
109 1 20 TRP HB3 1 20 TRP HD1 3.500 . 4.500 3.666 2.653 3.881 . 0 0 "[ . 1 . 2]" 1
110 1 20 TRP HB3 1 20 TRP HE3 2.500 . 3.500 2.829 2.471 4.082 0.582 6 1 "[ .+ 1 . 2]" 1
111 1 20 TRP HB3 1 21 VAL H 2.500 . 3.500 3.189 1.707 3.568 0.093 14 0 "[ . 1 . 2]" 1
112 1 20 TRP HD1 1 21 VAL H 3.500 . 4.500 4.560 4.228 4.792 0.292 10 0 "[ . 1 . 2]" 1
113 1 20 TRP HD1 1 21 VAL HA 6.000 . 7.000 6.407 3.760 6.989 . 0 0 "[ . 1 . 2]" 1
114 1 21 VAL H 1 21 VAL HB 2.500 . 3.500 2.944 2.351 3.644 0.144 17 0 "[ . 1 . 2]" 1
115 1 21 VAL H 1 21 VAL MG1 2.500 . 3.500 3.234 1.702 3.948 0.448 15 0 "[ . 1 . 2]" 1
116 1 21 VAL H 1 21 VAL MG2 2.500 . 3.500 2.764 1.740 3.884 0.384 2 0 "[ . 1 . 2]" 1
117 1 21 VAL HA 1 21 VAL HB 2.500 . 3.500 2.754 2.330 3.026 . 0 0 "[ . 1 . 2]" 1
118 1 21 VAL HA 1 24 GLY H 3.500 . 4.500 3.919 2.662 4.539 0.039 10 0 "[ . 1 . 2]" 1
119 1 21 VAL HA 1 25 ILE HB 3.500 . 4.500 4.141 2.537 4.607 0.107 14 0 "[ . 1 . 2]" 1
120 1 21 VAL HA 1 25 ILE MG 4.200 . 5.200 4.026 1.850 5.462 0.262 7 0 "[ . 1 . 2]" 1
121 1 21 VAL HB 1 23 GLY H 3.500 . 4.500 4.269 2.641 4.825 0.325 2 0 "[ . 1 . 2]" 1
122 1 23 GLY H 1 24 GLY H 2.500 . 3.500 2.302 1.743 2.643 0.057 6 0 "[ . 1 . 2]" 1
123 1 23 GLY H 1 25 ILE HB 5.500 . 6.500 5.149 4.236 6.521 0.021 14 0 "[ . 1 . 2]" 1
124 1 24 GLY QA 1 27 THR HB 3.500 . 4.500 3.406 2.420 4.512 0.012 8 0 "[ . 1 . 2]" 1
125 1 24 GLY QA 1 27 THR HG1 2.500 . 3.500 2.773 1.835 3.527 0.027 7 0 "[ . 1 . 2]" 1
126 1 25 ILE H 1 25 ILE HB 2.500 . 3.500 2.456 2.142 3.130 . 0 0 "[ . 1 . 2]" 1
127 1 25 ILE H 1 25 ILE HG12 3.500 . 4.500 4.301 3.799 4.657 0.157 5 0 "[ . 1 . 2]" 1
128 1 25 ILE H 1 25 ILE HG13 3.500 . 4.500 4.463 4.224 4.848 0.348 2 0 "[ . 1 . 2]" 1
129 1 25 ILE HA 1 25 ILE HB 2.500 . 3.500 2.541 2.312 2.766 . 0 0 "[ . 1 . 2]" 1
130 1 25 ILE HA 1 25 ILE MG 2.500 . 3.500 3.141 3.036 3.181 . 0 0 "[ . 1 . 2]" 1
131 1 25 ILE HA 1 26 PHE H 2.500 . 3.500 3.535 3.459 3.562 0.062 5 0 "[ . 1 . 2]" 1
132 1 25 ILE HA 1 29 VAL HB 5.000 . 6.000 5.039 4.142 5.463 . 0 0 "[ . 1 . 2]" 1
133 1 25 ILE HB 1 26 PHE H 2.500 . 3.500 3.637 3.239 4.058 0.558 14 1 "[ . 1 +. 2]" 1
134 1 25 ILE MD 1 26 PHE HA 2.500 . 3.500 3.424 3.181 3.733 0.233 14 0 "[ . 1 . 2]" 1
135 1 25 ILE HG13 1 25 ILE MG 2.500 . 3.500 2.321 2.085 2.527 . 0 0 "[ . 1 . 2]" 1
136 1 25 ILE MG 1 26 PHE H 3.500 . 4.500 1.818 1.711 2.064 0.089 18 0 "[ . 1 . 2]" 1
137 1 25 ILE MG 1 26 PHE HA 3.500 . 4.500 3.116 2.725 3.882 . 0 0 "[ . 1 . 2]" 1
138 1 25 ILE MG 1 27 THR H 6.000 . 7.000 4.039 3.568 4.449 . 0 0 "[ . 1 . 2]" 1
139 1 25 ILE MG 1 29 VAL HB 6.000 . 7.000 4.378 3.527 5.330 . 0 0 "[ . 1 . 2]" 1
140 1 26 PHE H 1 26 PHE HA 2.500 . 3.500 2.817 2.793 2.838 . 0 0 "[ . 1 . 2]" 1
141 1 26 PHE H 1 26 PHE QB 2.500 . 3.500 2.241 2.062 2.277 . 0 0 "[ . 1 . 2]" 1
142 1 26 PHE H 1 26 PHE QD 3.500 . 4.500 4.054 2.967 4.191 . 0 0 "[ . 1 . 2]" 1
143 1 26 PHE HA 1 26 PHE QB 2.500 . 3.500 2.385 2.353 2.543 . 0 0 "[ . 1 . 2]" 1
144 1 26 PHE HA 1 26 PHE QD 3.500 . 4.500 2.574 2.368 2.915 . 0 0 "[ . 1 . 2]" 1
145 1 26 PHE HA 1 29 VAL HB 2.500 . 3.500 2.607 2.315 3.509 0.009 12 0 "[ . 1 . 2]" 1
146 1 26 PHE HA 1 29 VAL MG1 2.500 . 3.500 3.445 2.051 3.653 0.153 20 0 "[ . 1 . 2]" 1
147 1 26 PHE QB 1 26 PHE QD 2.500 . 3.500 2.153 2.150 2.159 . 0 0 "[ . 1 . 2]" 1
148 1 26 PHE QB 1 27 THR H 2.500 . 3.500 2.539 2.434 2.938 . 0 0 "[ . 1 . 2]" 1
149 1 26 PHE QD 1 27 THR H 5.000 . 6.000 3.647 3.344 4.721 . 0 0 "[ . 1 . 2]" 1
150 1 26 PHE QD 1 27 THR HA 5.000 . 6.000 3.652 3.166 5.305 . 0 0 "[ . 1 . 2]" 1
151 1 26 PHE QE 1 27 THR HG1 6.000 . 7.000 5.278 4.155 7.019 0.019 2 0 "[ . 1 . 2]" 1
152 1 27 THR H 1 27 THR HB 2.500 . 3.500 2.781 2.491 3.587 0.087 5 0 "[ . 1 . 2]" 1
153 1 27 THR H 1 27 THR HG1 2.500 . 3.500 2.208 1.776 3.260 0.024 1 0 "[ . 1 . 2]" 1
154 1 27 THR HA 1 27 THR HB 2.500 . 3.500 2.886 2.404 3.031 . 0 0 "[ . 1 . 2]" 1
155 1 27 THR HA 1 27 THR HG1 2.500 . 3.500 2.267 2.048 2.930 . 0 0 "[ . 1 . 2]" 1
156 1 27 THR HA 1 29 VAL H 4.000 . 5.000 4.555 4.399 4.763 . 0 0 "[ . 1 . 2]" 1
157 1 27 THR HA 1 31 VAL H 3.500 . 4.500 3.561 2.762 3.857 . 0 0 "[ . 1 . 2]" 1
158 1 27 THR HA 1 31 VAL HB 3.500 . 4.500 4.526 4.166 4.716 0.216 16 0 "[ . 1 . 2]" 1
159 1 28 GLY H 1 29 VAL H 2.500 . 3.500 2.680 2.609 3.348 . 0 0 "[ . 1 . 2]" 1
160 1 28 GLY QA 1 31 VAL MG1 4.000 2.300 5.000 3.311 2.227 3.587 0.073 9 0 "[ . 1 . 2]" 1
161 1 29 VAL H 1 29 VAL HA 2.500 . 3.500 2.828 2.821 2.842 . 0 0 "[ . 1 . 2]" 1
162 1 29 VAL H 1 29 VAL HB 2.500 . 3.500 2.276 2.176 2.380 . 0 0 "[ . 1 . 2]" 1
163 1 29 VAL H 1 29 VAL MG1 2.500 . 3.500 3.524 2.615 3.713 0.213 9 0 "[ . 1 . 2]" 1
164 1 29 VAL H 1 29 VAL MG2 2.500 . 3.500 2.658 2.284 3.629 0.129 18 0 "[ . 1 . 2]" 1
165 1 29 VAL HA 1 29 VAL HB 2.500 . 3.500 2.957 2.650 3.022 . 0 0 "[ . 1 . 2]" 1
166 1 29 VAL HA 1 29 VAL MG2 2.500 . 3.500 2.207 2.040 2.336 . 0 0 "[ . 1 . 2]" 1
167 1 31 VAL H 1 31 VAL HB 2.500 . 3.500 2.338 2.152 3.538 0.038 16 0 "[ . 1 . 2]" 1
168 1 31 VAL H 1 31 VAL MG1 2.500 . 3.500 3.483 1.780 3.708 0.208 15 0 "[ . 1 . 2]" 1
169 1 31 VAL H 1 31 VAL MG2 2.500 . 3.500 2.616 2.331 3.620 0.120 18 0 "[ . 1 . 2]" 1
170 1 31 VAL H 1 32 VAL H 2.500 . 3.500 2.669 2.601 2.736 . 0 0 "[ . 1 . 2]" 1
171 1 31 VAL H 1 32 VAL HA 5.000 . 6.000 5.279 5.220 5.334 . 0 0 "[ . 1 . 2]" 1
172 1 31 VAL HA 1 31 VAL HB 2.500 . 3.500 2.942 2.344 3.019 . 0 0 "[ . 1 . 2]" 1
173 1 31 VAL HA 1 31 VAL MG1 2.500 . 3.500 2.554 2.391 3.136 . 0 0 "[ . 1 . 2]" 1
174 1 31 VAL HA 1 31 VAL MG2 2.500 . 3.500 2.259 1.963 3.173 . 0 0 "[ . 1 . 2]" 1
175 1 31 VAL HA 1 32 VAL H 3.500 . 4.500 3.561 3.551 3.574 . 0 0 "[ . 1 . 2]" 1
176 1 31 VAL HA 1 35 LEU H 6.000 . 7.000 4.068 3.600 4.436 . 0 0 "[ . 1 . 2]" 1
177 1 32 VAL H 1 32 VAL HA 2.500 . 3.500 2.820 2.810 2.838 . 0 0 "[ . 1 . 2]" 1
178 1 32 VAL H 1 32 VAL HB 2.500 . 3.500 2.364 2.160 3.575 0.075 12 0 "[ . 1 . 2]" 1
179 1 32 VAL H 1 32 VAL MG1 2.500 . 3.500 3.253 1.847 3.718 0.218 5 0 "[ . 1 . 2]" 1
180 1 32 VAL H 1 32 VAL MG2 2.500 . 3.500 2.772 2.144 3.739 0.239 15 0 "[ . 1 . 2]" 1
181 1 32 VAL H 1 33 VAL H 2.500 . 3.500 2.716 2.683 2.756 . 0 0 "[ . 1 . 2]" 1
182 1 32 VAL HA 1 32 VAL HB 2.500 . 3.500 2.869 2.396 3.027 . 0 0 "[ . 1 . 2]" 1
183 1 32 VAL HA 1 32 VAL MG1 2.500 . 3.500 2.670 2.373 3.194 . 0 0 "[ . 1 . 2]" 1
184 1 32 VAL HA 1 32 VAL MG2 2.500 . 3.500 2.201 1.987 3.175 . 0 0 "[ . 1 . 2]" 1
185 1 32 VAL HA 1 33 VAL H 2.500 . 3.500 3.559 3.551 3.572 0.072 20 0 "[ . 1 . 2]" 1
186 1 32 VAL HA 1 35 LEU H 3.500 . 4.500 3.779 3.486 4.438 . 0 0 "[ . 1 . 2]" 1
187 1 32 VAL HA 1 35 LEU HB2 3.500 . 4.500 3.457 2.268 4.583 0.083 17 0 "[ . 1 . 2]" 1
188 1 32 VAL HA 1 35 LEU HB3 2.500 . 3.500 3.261 2.502 3.778 0.278 20 0 "[ . 1 . 2]" 1
189 1 32 VAL MG1 1 33 VAL H 2.500 . 3.500 2.721 1.775 3.618 0.118 12 0 "[ . 1 . 2]" 1
190 1 32 VAL MG2 1 35 LEU H 5.000 . 6.000 5.205 4.499 5.795 . 0 0 "[ . 1 . 2]" 1
191 1 32 VAL MG2 1 35 LEU HG 5.000 2.800 6.000 5.786 4.977 6.138 0.138 14 0 "[ . 1 . 2]" 1
192 1 32 VAL MG2 1 36 LYS HE2 6.000 . 7.000 4.301 2.214 6.209 . 0 0 "[ . 1 . 2]" 1
193 1 32 VAL MG2 1 36 LYS HE3 6.000 . 7.000 4.524 1.713 7.073 0.087 9 0 "[ . 1 . 2]" 1
194 1 33 VAL H 1 33 VAL HA 2.500 . 3.500 2.803 2.741 2.832 . 0 0 "[ . 1 . 2]" 1
195 1 33 VAL H 1 33 VAL HB 2.500 . 3.500 3.251 2.702 3.587 0.087 18 0 "[ . 1 . 2]" 1
196 1 33 VAL H 1 33 VAL MG1 2.500 . 3.500 2.001 1.650 2.389 0.150 5 0 "[ . 1 . 2]" 1
197 1 33 VAL H 1 33 VAL MG2 2.500 . 3.500 2.592 1.766 3.724 0.224 12 0 "[ . 1 . 2]" 1
198 1 33 VAL H 1 35 LEU H 5.000 . 6.000 4.371 3.738 5.052 . 0 0 "[ . 1 . 2]" 1
199 1 33 VAL H 1 36 LYS H 5.000 . 6.000 4.676 4.338 5.175 . 0 0 "[ . 1 . 2]" 1
200 1 33 VAL HA 1 33 VAL HB 2.500 . 3.500 2.437 2.338 2.527 . 0 0 "[ . 1 . 2]" 1
201 1 33 VAL HA 1 33 VAL MG1 2.500 . 3.500 2.662 2.223 3.176 . 0 0 "[ . 1 . 2]" 1
202 1 33 VAL HA 1 33 VAL MG2 2.500 . 3.500 2.906 2.430 3.194 . 0 0 "[ . 1 . 2]" 1
203 1 33 VAL HA 1 35 LEU H 5.000 . 6.000 4.681 4.023 5.550 . 0 0 "[ . 1 . 2]" 1
204 1 33 VAL HA 1 36 LYS H 2.500 . 3.500 3.512 3.055 3.679 0.179 1 0 "[ . 1 . 2]" 1
205 1 33 VAL HA 1 36 LYS QB 2.500 . 3.500 2.520 1.915 3.483 . 0 0 "[ . 1 . 2]" 1
206 1 33 VAL HA 1 36 LYS QG 2.500 . 3.500 3.337 2.698 3.714 0.214 17 0 "[ . 1 . 2]" 1
207 1 33 VAL HA 1 37 HIS HD2 2.500 . 3.500 3.027 1.907 3.662 0.162 19 0 "[ . 1 . 2]" 1
208 1 33 VAL MG2 1 34 DAL HA 2.500 . 3.500 3.481 3.242 3.850 0.350 15 0 "[ . 1 . 2]" 1
209 1 33 VAL MG2 1 37 HIS HB2 4.000 2.300 5.000 4.485 2.865 5.225 0.225 12 0 "[ . 1 . 2]" 1
210 1 33 VAL MG2 1 37 HIS HD2 3.500 . 4.500 3.743 2.454 4.566 0.066 18 0 "[ . 1 . 2]" 1
211 1 34 DAL HA 1 35 LEU H 2.500 . 3.500 2.618 2.298 2.945 . 0 0 "[ . 1 . 2]" 1
212 1 34 DAL HA 1 36 LYS H 5.000 . 6.000 4.373 3.925 4.703 . 0 0 "[ . 1 . 2]" 1
213 1 34 DAL HA 1 37 HIS H 3.500 . 4.500 4.593 4.445 4.660 0.160 20 0 "[ . 1 . 2]" 1
214 1 34 DAL HA 1 38 CYS H 2.500 . 3.500 3.966 3.485 4.499 0.999 18 10 "[ . **-** .**+**]" 1
215 1 34 DAL HA 1 38 CYS HB2 5.000 . 6.000 4.147 2.093 5.219 . 0 0 "[ . 1 . 2]" 1
216 1 34 DAL HA 1 38 CYS HB3 5.000 . 6.000 4.258 3.324 5.001 . 0 0 "[ . 1 . 2]" 1
217 1 35 LEU H 1 35 LEU HA 2.500 . 3.500 2.786 2.638 2.815 . 0 0 "[ . 1 . 2]" 1
218 1 35 LEU H 1 35 LEU HB2 2.500 . 3.500 2.339 2.062 2.497 . 0 0 "[ . 1 . 2]" 1
219 1 35 LEU H 1 35 LEU HB3 2.500 . 3.500 2.851 2.504 3.507 0.007 20 0 "[ . 1 . 2]" 1
220 1 35 LEU H 1 35 LEU MD1 2.500 . 3.500 3.717 3.520 4.003 0.503 4 1 "[ +. 1 . 2]" 1
221 1 35 LEU H 1 36 LYS H 2.500 . 3.500 2.718 2.636 3.065 . 0 0 "[ . 1 . 2]" 1
222 1 35 LEU H 1 37 HIS H 5.000 . 6.000 4.286 4.058 4.709 . 0 0 "[ . 1 . 2]" 1
223 1 35 LEU HA 1 35 LEU HB3 2.500 . 3.500 2.941 2.643 3.033 . 0 0 "[ . 1 . 2]" 1
224 1 35 LEU HA 1 35 LEU MD1 2.500 . 3.500 1.927 1.792 3.729 0.229 20 0 "[ . 1 . 2]" 1
225 1 35 LEU HA 1 36 LYS H 5.000 . 6.000 3.506 3.390 3.559 . 0 0 "[ . 1 . 2]" 1
226 1 35 LEU HB2 1 35 LEU HG 2.500 . 3.500 2.887 2.500 3.039 . 0 0 "[ . 1 . 2]" 1
227 1 35 LEU HB3 1 36 LYS H 2.500 . 3.500 2.943 2.555 3.601 0.101 7 0 "[ . 1 . 2]" 1
228 1 36 LYS H 1 36 LYS HA 2.500 . 3.500 2.858 2.808 2.949 . 0 0 "[ . 1 . 2]" 1
229 1 36 LYS H 1 36 LYS QB 2.500 . 3.500 2.348 2.182 2.470 . 0 0 "[ . 1 . 2]" 1
230 1 36 LYS H 1 36 LYS QG 2.500 . 3.500 2.641 2.170 3.988 0.488 16 0 "[ . 1 . 2]" 1
231 1 36 LYS H 1 37 HIS H 2.500 . 3.500 2.550 2.308 2.694 . 0 0 "[ . 1 . 2]" 1
232 1 36 LYS H 1 38 CYS H 5.000 . 6.000 4.227 3.027 5.557 . 0 0 "[ . 1 . 2]" 1
233 1 36 LYS HA 1 36 LYS QB 2.500 . 3.500 2.387 2.290 2.439 . 0 0 "[ . 1 . 2]" 1
234 1 36 LYS HA 1 36 LYS QD 2.500 . 3.500 2.678 1.825 3.906 0.406 15 0 "[ . 1 . 2]" 1
235 1 36 LYS HA 1 36 LYS QG 2.500 . 3.500 2.569 2.185 2.909 . 0 0 "[ . 1 . 2]" 1
236 1 36 LYS HA 1 37 HIS H 2.500 . 3.500 3.548 3.513 3.572 0.072 3 0 "[ . 1 . 2]" 1
237 1 36 LYS QB 1 37 HIS HD2 2.500 . 3.500 2.523 2.093 2.948 . 0 0 "[ . 1 . 2]" 1
238 1 36 LYS QD 1 37 HIS HD2 6.000 . 7.000 4.678 3.564 5.601 . 0 0 "[ . 1 . 2]" 1
239 1 36 LYS QG 1 37 HIS HD2 3.500 . 4.500 4.175 2.703 4.550 0.050 9 0 "[ . 1 . 2]" 1
240 1 37 HIS H 1 37 HIS HB2 3.500 . 4.500 2.740 2.489 4.027 . 0 0 "[ . 1 . 2]" 1
241 1 37 HIS H 1 37 HIS HB3 3.500 . 4.500 3.747 3.666 3.915 . 0 0 "[ . 1 . 2]" 1
242 1 37 HIS H 1 38 CYS H 2.500 . 3.500 2.412 1.952 3.502 0.002 19 0 "[ . 1 . 2]" 1
243 1 37 HIS HB2 1 37 HIS HD2 2.500 . 3.500 2.897 2.763 3.560 0.060 19 0 "[ . 1 . 2]" 1
244 1 37 HIS HB3 1 37 HIS HD2 3.500 . 4.500 3.904 3.808 3.963 . 0 0 "[ . 1 . 2]" 1
245 1 38 CYS H 1 38 CYS HB2 2.500 . 3.500 3.094 2.294 3.628 0.128 13 0 "[ . 1 . 2]" 1
246 1 38 CYS H 1 38 CYS HB3 2.500 . 3.500 2.933 2.206 3.662 0.162 5 0 "[ . 1 . 2]" 1
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