NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369802 |
1bh1   |
4194 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bh1
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 241
_Distance_constraint_stats_list.Viol_count 297
_Distance_constraint_stats_list.Viol_total 185.647
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0098
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0313
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 0.156 0.042 16 0 "[ . 1 . 2]"
1 3 GLY 0.317 0.068 10 0 "[ . 1 . 2]"
1 4 ALA 0.018 0.018 2 0 "[ . 1 . 2]"
1 5 VAL 0.416 0.056 15 0 "[ . 1 . 2]"
1 6 LEU 0.408 0.088 17 0 "[ . 1 . 2]"
1 7 LYS 0.416 0.056 15 0 "[ . 1 . 2]"
1 8 VAL 0.294 0.040 4 0 "[ . 1 . 2]"
1 9 LEU 0.940 0.104 11 0 "[ . 1 . 2]"
1 10 THR 0.924 0.064 2 0 "[ . 1 . 2]"
1 11 THR 0.878 0.092 5 0 "[ . 1 . 2]"
1 12 GLY 1.260 0.128 11 0 "[ . 1 . 2]"
1 13 LEU 1.655 0.128 11 0 "[ . 1 . 2]"
1 14 PRO 0.003 0.003 12 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LEU 1.014 0.068 13 0 "[ . 1 . 2]"
1 17 ILE 1.456 0.083 9 0 "[ . 1 . 2]"
1 18 SER 0.509 0.040 13 0 "[ . 1 . 2]"
1 19 TRP 2.315 0.124 9 0 "[ . 1 . 2]"
1 20 ILE 0.345 0.053 15 0 "[ . 1 . 2]"
1 21 LYS 0.483 0.057 19 0 "[ . 1 . 2]"
1 22 ARG 1.764 0.124 9 0 "[ . 1 . 2]"
1 23 LYS 0.240 0.046 17 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 11 0 "[ . 1 . 2]"
1 25 GLN 0.050 0.029 4 0 "[ . 1 . 2]"
1 26 GLN 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 2 ILE HA 1 5 VAL H 0.000 . 4.300 3.481 2.980 4.039 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE HA 1 5 VAL HB 0.000 . 3.700 2.366 2.058 2.796 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HA 1 5 VAL MG1 0.000 . 4.400 3.598 3.402 3.677 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE HA 1 5 VAL QG 0.000 . 4.010 2.232 2.029 2.657 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE HA 1 5 VAL MG2 0.000 . 4.400 2.257 2.040 2.726 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE HB 1 3 GLY H 0.000 . 5.100 3.541 1.877 4.360 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HB 1 5 VAL H 0.000 . 5.100 4.867 4.257 5.142 0.042 16 0 "[ . 1 . 2]" 1
8 1 2 ILE HB 1 6 LEU MD1 0.000 . 3.900 2.662 2.042 3.196 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE HB 1 6 LEU MD2 0.000 . 3.900 2.671 2.135 3.264 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE QG 1 3 GLY H 0.000 . 6.400 2.886 2.002 4.333 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE QG 1 3 GLY QA 0.000 . 8.580 3.819 3.058 4.653 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLY H 1 4 ALA H 0.000 . 3.900 3.372 2.064 3.918 0.018 2 0 "[ . 1 . 2]" 1
13 1 3 GLY H 1 5 VAL H 3.500 3.500 1003.500 4.277 3.451 4.811 0.049 16 0 "[ . 1 . 2]" 1
14 1 3 GLY H 1 6 LEU H 3.500 3.500 1003.500 4.784 3.689 5.104 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLY QA 1 4 ALA MB 0.000 . 8.080 3.912 3.792 4.038 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLY QA 1 6 LEU H 0.000 . 5.180 4.382 4.058 4.705 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLY QA 1 7 LYS H 0.000 . 6.680 5.373 4.445 5.756 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLY HA2 1 6 LEU H 0.000 . 5.400 4.694 4.243 5.214 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLY HA3 1 6 LEU H 0.000 . 5.400 5.281 5.030 5.468 0.068 10 0 "[ . 1 . 2]" 1
20 1 4 ALA H 1 4 ALA MB 0.000 . 3.400 2.361 2.270 2.409 . 0 0 "[ . 1 . 2]" 1
21 1 4 ALA H 1 5 VAL H 0.000 . 3.400 2.218 2.067 2.996 . 0 0 "[ . 1 . 2]" 1
22 1 4 ALA MB 1 5 VAL H 0.000 . 3.900 2.651 2.188 3.264 . 0 0 "[ . 1 . 2]" 1
23 1 4 ALA MB 1 5 VAL HA 0.000 . 6.200 3.844 3.714 4.024 . 0 0 "[ . 1 . 2]" 1
24 1 4 ALA MB 1 8 VAL H 0.000 . 5.900 4.643 4.077 4.892 . 0 0 "[ . 1 . 2]" 1
25 1 5 VAL H 1 5 VAL HB 0.000 . 3.100 2.799 2.621 3.019 . 0 0 "[ . 1 . 2]" 1
26 1 5 VAL H 1 5 VAL MG1 0.000 . 4.500 3.756 3.667 3.846 . 0 0 "[ . 1 . 2]" 1
27 1 5 VAL H 1 5 VAL QG 0.000 . 3.670 1.910 1.805 2.269 . 0 0 "[ . 1 . 2]" 1
28 1 5 VAL H 1 5 VAL MG2 0.000 . 4.500 1.916 1.810 2.286 . 0 0 "[ . 1 . 2]" 1
29 1 5 VAL H 1 6 LEU H 0.000 . 3.100 2.772 2.292 3.116 0.016 3 0 "[ . 1 . 2]" 1
30 1 5 VAL H 1 7 LYS H 0.000 . 5.100 4.195 3.772 4.874 . 0 0 "[ . 1 . 2]" 1
31 1 5 VAL HA 1 5 VAL MG1 0.000 . 3.500 2.350 2.268 2.442 . 0 0 "[ . 1 . 2]" 1
32 1 5 VAL HA 1 5 VAL MG2 0.000 . 3.500 2.532 2.442 2.656 . 0 0 "[ . 1 . 2]" 1
33 1 5 VAL HA 1 7 LYS H 0.000 . 6.600 4.182 3.627 5.146 . 0 0 "[ . 1 . 2]" 1
34 1 5 VAL HA 1 8 VAL H 0.000 . 4.400 3.576 3.155 4.192 . 0 0 "[ . 1 . 2]" 1
35 1 5 VAL HA 1 9 LEU H 0.000 . 5.000 4.768 4.185 5.056 0.056 15 0 "[ . 1 . 2]" 1
36 1 5 VAL HB 1 6 LEU H 0.000 . 3.300 2.593 2.199 3.095 . 0 0 "[ . 1 . 2]" 1
37 1 5 VAL HB 1 7 LYS H 0.000 . 5.600 4.935 4.658 5.314 . 0 0 "[ . 1 . 2]" 1
38 1 5 VAL QG 1 6 LEU H 0.000 . 6.560 3.268 3.081 3.497 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU H 1 6 LEU MD1 0.000 . 5.000 3.568 3.226 3.846 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU H 1 6 LEU QD 0.000 . 4.390 2.901 1.712 3.390 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU H 1 6 LEU MD2 0.000 . 5.000 3.170 1.715 3.857 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU H 1 6 LEU HG 0.000 . 3.800 2.187 1.895 3.291 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU HA 1 6 LEU HG 0.000 . 3.500 3.149 2.788 3.588 0.088 17 0 "[ . 1 . 2]" 1
44 1 6 LEU HA 1 9 LEU H 0.000 . 4.000 3.694 3.089 4.020 0.020 8 0 "[ . 1 . 2]" 1
45 1 6 LEU QB 1 7 LYS H 0.000 . 5.800 2.785 2.090 3.510 . 0 0 "[ . 1 . 2]" 1
46 1 6 LEU QB 1 8 VAL HA 0.000 . 8.000 6.999 6.695 7.186 . 0 0 "[ . 1 . 2]" 1
47 1 6 LEU HG 1 7 LYS H 0.000 . 4.600 4.140 2.401 4.614 0.014 4 0 "[ . 1 . 2]" 1
48 1 7 LYS H 1 8 VAL H 0.000 . 4.000 2.462 2.028 3.028 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS H 1 8 VAL QG 0.000 . 7.760 3.603 2.857 4.293 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS HA 1 10 THR H 0.000 . 5.100 3.594 3.159 3.933 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS HA 1 10 THR HA 0.000 . 5.400 5.219 4.889 5.406 0.006 1 0 "[ . 1 . 2]" 1
52 1 7 LYS HA 1 10 THR HB 3.500 3.500 1003.500 3.490 3.444 3.689 0.056 15 0 "[ . 1 . 2]" 1
53 1 7 LYS HA 1 10 THR HG1 0.000 . 4.700 2.518 2.172 2.741 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS HA 1 11 THR HB 3.500 3.500 1003.500 6.630 4.464 8.251 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS QB 1 8 VAL H 0.000 . 5.100 2.847 2.377 3.430 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS QB 1 11 THR HB 3.500 3.500 1003.500 6.183 4.039 7.889 . 0 0 "[ . 1 . 2]" 1
57 1 8 VAL H 1 8 VAL HB 0.000 . 3.100 2.491 2.181 2.916 . 0 0 "[ . 1 . 2]" 1
58 1 8 VAL H 1 8 VAL MG1 0.000 . 4.300 3.691 3.659 3.725 . 0 0 "[ . 1 . 2]" 1
59 1 8 VAL H 1 8 VAL QG 0.000 . 3.550 2.129 1.787 2.653 . 0 0 "[ . 1 . 2]" 1
60 1 8 VAL H 1 8 VAL MG2 0.000 . 4.300 2.150 1.791 2.723 . 0 0 "[ . 1 . 2]" 1
61 1 8 VAL H 1 9 LEU H 0.000 . 3.400 2.604 2.284 2.936 . 0 0 "[ . 1 . 2]" 1
62 1 8 VAL HA 1 8 VAL MG1 0.000 . 3.700 2.496 2.241 2.819 . 0 0 "[ . 1 . 2]" 1
63 1 8 VAL HA 1 8 VAL MG2 0.000 . 3.700 2.447 2.252 2.685 . 0 0 "[ . 1 . 2]" 1
64 1 8 VAL HA 1 11 THR H 0.000 . 4.300 4.005 3.296 4.340 0.040 4 0 "[ . 1 . 2]" 1
65 1 8 VAL HA 1 11 THR HB 3.500 3.500 1003.500 4.380 3.473 6.814 0.027 19 0 "[ . 1 . 2]" 1
66 1 8 VAL HA 1 11 THR HG1 0.000 . 6.600 4.923 2.804 6.622 0.022 15 0 "[ . 1 . 2]" 1
67 1 8 VAL HA 1 12 GLY H 0.000 . 4.800 4.322 3.842 4.813 0.013 7 0 "[ . 1 . 2]" 1
68 1 8 VAL HA 1 13 LEU HA 3.500 3.500 1003.500 5.262 3.644 6.970 . 0 0 "[ . 1 . 2]" 1
69 1 8 VAL HB 1 9 LEU H 0.000 . 3.500 2.529 2.129 2.952 . 0 0 "[ . 1 . 2]" 1
70 1 8 VAL QG 1 9 LEU H 0.000 . 6.160 3.110 2.899 3.301 . 0 0 "[ . 1 . 2]" 1
71 1 8 VAL QG 1 12 GLY H 0.000 . 6.960 4.269 3.503 5.084 . 0 0 "[ . 1 . 2]" 1
72 1 8 VAL QG 1 12 GLY QA 0.000 . 8.640 4.913 4.329 5.359 . 0 0 "[ . 1 . 2]" 1
73 1 8 VAL QG 1 14 PRO QD 0.000 . 9.680 2.206 1.934 3.107 . 0 0 "[ . 1 . 2]" 1
74 1 9 LEU H 1 9 LEU QB 0.000 . 3.800 2.785 2.512 2.906 . 0 0 "[ . 1 . 2]" 1
75 1 9 LEU H 1 9 LEU MD1 0.000 . 4.100 3.352 2.049 3.527 . 0 0 "[ . 1 . 2]" 1
76 1 9 LEU H 1 9 LEU MD2 0.000 . 4.100 2.687 1.693 3.520 . 0 0 "[ . 1 . 2]" 1
77 1 9 LEU H 1 9 LEU HG 0.000 . 4.100 1.999 1.765 3.742 . 0 0 "[ . 1 . 2]" 1
78 1 9 LEU H 1 10 THR H 0.000 . 3.500 2.717 2.545 2.942 . 0 0 "[ . 1 . 2]" 1
79 1 9 LEU H 1 10 THR HG1 0.000 . 5.500 3.499 3.030 3.874 . 0 0 "[ . 1 . 2]" 1
80 1 9 LEU H 1 11 THR H 0.000 . 5.800 4.328 3.975 4.757 . 0 0 "[ . 1 . 2]" 1
81 1 9 LEU H 1 13 LEU HA 0.000 . 5.400 5.314 5.061 5.504 0.104 11 0 "[ . 1 . 2]" 1
82 1 9 LEU HA 1 9 LEU QD 0.000 . 4.090 2.576 2.202 3.251 . 0 0 "[ . 1 . 2]" 1
83 1 9 LEU QB 1 10 THR H 0.000 . 6.500 3.579 3.003 3.950 . 0 0 "[ . 1 . 2]" 1
84 1 9 LEU QB 1 11 THR H 0.000 . 7.300 4.827 4.423 5.548 . 0 0 "[ . 1 . 2]" 1
85 1 9 LEU QD 1 10 THR H 0.000 . 7.570 3.877 2.532 4.356 . 0 0 "[ . 1 . 2]" 1
86 1 9 LEU HG 1 10 THR H 0.000 . 5.500 4.220 3.665 4.436 . 0 0 "[ . 1 . 2]" 1
87 1 9 LEU HG 1 10 THR HG1 0.000 . 4.500 4.494 4.308 4.553 0.053 9 0 "[ . 1 . 2]" 1
88 1 10 THR H 1 10 THR HB 0.000 . 4.000 3.199 2.835 3.532 . 0 0 "[ . 1 . 2]" 1
89 1 10 THR H 1 10 THR HG1 0.000 . 4.000 2.181 1.796 2.695 . 0 0 "[ . 1 . 2]" 1
90 1 10 THR HA 1 10 THR HG1 0.000 . 3.300 3.010 2.563 3.364 0.064 2 0 "[ . 1 . 2]" 1
91 1 10 THR HB 1 11 THR H 0.000 . 4.900 3.555 3.009 4.077 . 0 0 "[ . 1 . 2]" 1
92 1 11 THR H 1 11 THR HB 0.000 . 4.200 2.956 2.503 3.701 . 0 0 "[ . 1 . 2]" 1
93 1 11 THR H 1 11 THR HG1 0.000 . 4.000 3.034 2.080 4.084 0.084 17 0 "[ . 1 . 2]" 1
94 1 11 THR H 1 12 GLY H 0.000 . 3.200 2.285 1.837 2.678 . 0 0 "[ . 1 . 2]" 1
95 1 11 THR HA 1 11 THR HG1 0.000 . 2.900 2.743 2.304 2.979 0.079 1 0 "[ . 1 . 2]" 1
96 1 11 THR HB 1 12 GLY H 0.000 . 3.900 2.620 2.045 3.992 0.092 5 0 "[ . 1 . 2]" 1
97 1 11 THR HG1 1 12 GLY H 0.000 . 4.800 3.968 2.314 4.804 0.004 10 0 "[ . 1 . 2]" 1
98 1 11 THR HG1 1 12 GLY QA 0.000 . 7.080 5.292 3.183 5.977 . 0 0 "[ . 1 . 2]" 1
99 1 12 GLY H 1 13 LEU H 0.000 . 3.500 3.458 2.687 3.628 0.128 11 0 "[ . 1 . 2]" 1
100 1 12 GLY H 1 14 PRO QB 0.000 . 6.440 5.620 5.455 5.809 . 0 0 "[ . 1 . 2]" 1
101 1 12 GLY QA 1 17 ILE H 0.000 . 5.190 4.139 3.381 4.647 . 0 0 "[ . 1 . 2]" 1
102 1 12 GLY HA2 1 17 ILE H 0.000 . 5.600 5.449 4.342 5.683 0.083 9 0 "[ . 1 . 2]" 1
103 1 12 GLY HA3 1 17 ILE H 0.000 . 5.600 4.303 3.526 4.995 . 0 0 "[ . 1 . 2]" 1
104 1 13 LEU H 1 13 LEU QB 0.000 . 3.900 2.837 2.177 3.165 . 0 0 "[ . 1 . 2]" 1
105 1 13 LEU H 1 13 LEU HG 0.000 . 4.500 4.097 3.056 4.310 . 0 0 "[ . 1 . 2]" 1
106 1 13 LEU H 1 14 PRO HD2 0.000 . 5.300 3.221 2.756 4.956 . 0 0 "[ . 1 . 2]" 1
107 1 13 LEU H 1 14 PRO HD3 0.000 . 5.300 2.398 1.983 4.222 . 0 0 "[ . 1 . 2]" 1
108 1 13 LEU H 1 17 ILE H 3.500 3.500 1003.500 3.705 3.428 4.533 0.072 9 0 "[ . 1 . 2]" 1
109 1 13 LEU H 1 17 ILE QG 0.000 . 6.900 2.867 2.176 4.129 . 0 0 "[ . 1 . 2]" 1
110 1 13 LEU QB 1 14 PRO QD 0.000 . 8.620 3.811 3.434 3.928 . 0 0 "[ . 1 . 2]" 1
111 1 13 LEU QB 1 17 ILE HA 0.000 . 7.700 5.931 5.300 6.877 . 0 0 "[ . 1 . 2]" 1
112 1 13 LEU QD 1 14 PRO QD 0.000 . 7.720 3.779 3.416 4.170 . 0 0 "[ . 1 . 2]" 1
113 1 13 LEU HG 1 14 PRO HD2 0.000 . 5.400 4.230 3.413 4.900 . 0 0 "[ . 1 . 2]" 1
114 1 13 LEU HG 1 14 PRO QD 0.000 . 4.930 4.011 3.236 4.322 . 0 0 "[ . 1 . 2]" 1
115 1 13 LEU HG 1 14 PRO HD3 0.000 . 5.400 5.060 4.017 5.403 0.003 12 0 "[ . 1 . 2]" 1
116 1 14 PRO HA 1 15 ALA H 0.000 . 3.200 2.291 2.146 2.558 . 0 0 "[ . 1 . 2]" 1
117 1 14 PRO HA 1 16 LEU H 0.000 . 5.600 4.060 3.566 4.291 . 0 0 "[ . 1 . 2]" 1
118 1 14 PRO QB 1 16 LEU H 0.000 . 5.640 5.036 4.543 5.103 . 0 0 "[ . 1 . 2]" 1
119 1 14 PRO QD 1 15 ALA H 0.000 . 5.440 4.542 4.420 4.720 . 0 0 "[ . 1 . 2]" 1
120 1 14 PRO QD 1 16 LEU H 0.000 . 5.320 4.796 4.646 4.907 . 0 0 "[ . 1 . 2]" 1
121 1 15 ALA H 1 15 ALA MB 0.000 . 3.400 2.370 2.266 2.410 . 0 0 "[ . 1 . 2]" 1
122 1 15 ALA H 1 16 LEU H 0.000 . 3.800 2.369 2.238 3.216 . 0 0 "[ . 1 . 2]" 1
123 1 15 ALA HA 1 18 SER H 0.000 . 5.200 3.376 3.006 3.707 . 0 0 "[ . 1 . 2]" 1
124 1 15 ALA MB 1 16 LEU H 0.000 . 3.900 3.069 2.872 3.210 . 0 0 "[ . 1 . 2]" 1
125 1 15 ALA MB 1 17 ILE H 0.000 . 5.900 4.646 4.347 4.763 . 0 0 "[ . 1 . 2]" 1
126 1 15 ALA MB 1 17 ILE MD 0.000 . 5.300 3.664 3.549 3.805 . 0 0 "[ . 1 . 2]" 1
127 1 15 ALA MB 1 18 SER H 0.000 . 5.200 3.983 3.793 4.155 . 0 0 "[ . 1 . 2]" 1
128 1 15 ALA MB 1 18 SER QB 0.000 . 5.980 3.271 2.663 4.039 . 0 0 "[ . 1 . 2]" 1
129 1 15 ALA MB 1 19 TRP HD1 0.000 . 4.100 3.208 2.876 3.298 . 0 0 "[ . 1 . 2]" 1
130 1 16 LEU H 1 16 LEU MD1 0.000 . 5.500 3.892 3.088 4.057 . 0 0 "[ . 1 . 2]" 1
131 1 16 LEU H 1 16 LEU QD 0.000 . 4.630 2.153 1.948 3.154 . 0 0 "[ . 1 . 2]" 1
132 1 16 LEU H 1 16 LEU MD2 0.000 . 5.500 2.286 1.953 4.379 . 0 0 "[ . 1 . 2]" 1
133 1 16 LEU H 1 16 LEU HG 0.000 . 3.600 3.615 3.294 3.668 0.068 13 0 "[ . 1 . 2]" 1
134 1 16 LEU H 1 17 ILE H 0.000 . 3.900 2.967 2.782 3.101 . 0 0 "[ . 1 . 2]" 1
135 1 16 LEU HA 1 16 LEU MD1 0.000 . 4.400 2.330 2.098 3.507 . 0 0 "[ . 1 . 2]" 1
136 1 16 LEU HA 1 16 LEU MD2 0.000 . 4.400 2.176 2.064 2.814 . 0 0 "[ . 1 . 2]" 1
137 1 16 LEU HA 1 19 TRP H 0.000 . 3.400 3.262 3.167 3.406 0.006 10 0 "[ . 1 . 2]" 1
138 1 16 LEU HA 1 19 TRP HB2 0.000 . 4.600 2.159 1.904 2.365 . 0 0 "[ . 1 . 2]" 1
139 1 16 LEU HA 1 19 TRP HB3 0.000 . 4.600 2.472 2.057 2.868 . 0 0 "[ . 1 . 2]" 1
140 1 16 LEU HA 1 19 TRP HD1 0.000 . 3.800 3.607 2.956 3.793 . 0 0 "[ . 1 . 2]" 1
141 1 16 LEU HA 1 20 ILE H 0.000 . 4.900 3.498 3.230 3.738 . 0 0 "[ . 1 . 2]" 1
142 1 16 LEU QD 1 19 TRP HD1 0.000 . 4.860 3.159 2.864 3.754 . 0 0 "[ . 1 . 2]" 1
143 1 16 LEU MD1 1 19 TRP HD1 0.000 . 5.300 4.178 3.883 4.373 . 0 0 "[ . 1 . 2]" 1
144 1 16 LEU MD2 1 19 TRP HD1 0.000 . 5.300 3.298 2.911 4.320 . 0 0 "[ . 1 . 2]" 1
145 1 16 LEU HG 1 17 ILE H 0.000 . 5.000 4.977 4.785 5.036 0.036 1 0 "[ . 1 . 2]" 1
146 1 17 ILE H 1 17 ILE HB 0.000 . 3.400 3.331 2.948 3.471 0.071 2 0 "[ . 1 . 2]" 1
147 1 17 ILE H 1 17 ILE MD 0.000 . 4.000 2.042 1.721 2.541 . 0 0 "[ . 1 . 2]" 1
148 1 17 ILE H 1 17 ILE MG 0.000 . 4.500 3.176 2.636 3.691 . 0 0 "[ . 1 . 2]" 1
149 1 17 ILE H 1 18 SER H 0.000 . 3.500 2.664 2.475 2.927 . 0 0 "[ . 1 . 2]" 1
150 1 17 ILE HA 1 20 ILE H 0.000 . 4.500 4.252 3.758 4.520 0.020 11 0 "[ . 1 . 2]" 1
151 1 17 ILE HB 1 17 ILE MD 0.000 . 3.400 2.259 2.149 2.417 . 0 0 "[ . 1 . 2]" 1
152 1 17 ILE HB 1 18 SER H 0.000 . 4.200 3.235 2.759 3.628 . 0 0 "[ . 1 . 2]" 1
153 1 17 ILE MD 1 18 SER H 0.000 . 4.000 2.150 1.689 2.951 . 0 0 "[ . 1 . 2]" 1
154 1 17 ILE MD 1 18 SER QB 0.000 . 5.880 3.042 2.148 4.170 . 0 0 "[ . 1 . 2]" 1
155 1 18 SER H 1 18 SER HB2 0.000 . 3.900 2.447 2.266 2.865 . 0 0 "[ . 1 . 2]" 1
156 1 18 SER H 1 18 SER QB 0.000 . 3.650 2.383 2.234 2.748 . 0 0 "[ . 1 . 2]" 1
157 1 18 SER H 1 18 SER HB3 0.000 . 3.900 3.461 2.783 3.685 . 0 0 "[ . 1 . 2]" 1
158 1 18 SER H 1 19 TRP H 0.000 . 3.500 2.296 2.173 2.512 . 0 0 "[ . 1 . 2]" 1
159 1 18 SER H 1 20 ILE H 0.000 . 6.200 4.655 4.381 4.888 . 0 0 "[ . 1 . 2]" 1
160 1 18 SER HA 1 21 LYS H 0.000 . 4.600 4.594 4.362 4.640 0.040 13 0 "[ . 1 . 2]" 1
161 1 18 SER HA 1 21 LYS QD 0.000 . 7.800 5.843 5.455 6.614 . 0 0 "[ . 1 . 2]" 1
162 1 18 SER HA 1 21 LYS QG 0.000 . 8.000 6.012 4.592 6.355 . 0 0 "[ . 1 . 2]" 1
163 1 18 SER HA 1 22 ARG H 0.000 . 5.500 3.485 3.062 3.899 . 0 0 "[ . 1 . 2]" 1
164 1 18 SER HA 1 22 ARG QB 0.000 . 6.280 2.100 1.875 2.369 . 0 0 "[ . 1 . 2]" 1
165 1 18 SER QB 1 19 TRP HD1 0.000 . 6.650 5.562 4.961 5.914 . 0 0 "[ . 1 . 2]" 1
166 1 18 SER QB 1 22 ARG QB 0.000 . 5.650 3.481 3.199 3.821 . 0 0 "[ . 1 . 2]" 1
167 1 18 SER HB2 1 19 TRP H 0.000 . 4.300 3.760 3.347 4.281 . 0 0 "[ . 1 . 2]" 1
168 1 18 SER HB2 1 19 TRP HD1 0.000 . 7.000 6.210 5.102 7.022 0.022 20 0 "[ . 1 . 2]" 1
169 1 18 SER HB3 1 19 TRP H 0.000 . 4.300 4.097 3.668 4.333 0.033 19 0 "[ . 1 . 2]" 1
170 1 18 SER HB3 1 19 TRP HD1 0.000 . 7.000 6.515 5.293 7.014 0.014 11 0 "[ . 1 . 2]" 1
171 1 19 TRP H 1 19 TRP HB2 0.000 . 3.600 2.455 2.351 2.526 . 0 0 "[ . 1 . 2]" 1
172 1 19 TRP H 1 19 TRP QB 0.000 . 3.390 2.342 2.265 2.382 . 0 0 "[ . 1 . 2]" 1
173 1 19 TRP H 1 19 TRP HB3 0.000 . 3.600 2.963 2.839 3.074 . 0 0 "[ . 1 . 2]" 1
174 1 19 TRP H 1 19 TRP HD1 0.000 . 5.000 4.899 4.734 5.017 0.017 16 0 "[ . 1 . 2]" 1
175 1 19 TRP H 1 20 ILE H 0.000 . 4.200 2.594 2.422 2.764 . 0 0 "[ . 1 . 2]" 1
176 1 19 TRP H 1 22 ARG H 3.500 3.500 1003.500 3.623 3.476 3.861 0.024 12 0 "[ . 1 . 2]" 1
177 1 19 TRP H 1 22 ARG QB 0.000 . 3.980 3.652 3.546 3.707 . 0 0 "[ . 1 . 2]" 1
178 1 19 TRP HA 1 19 TRP HD1 0.000 . 4.200 4.172 3.871 4.257 0.057 9 0 "[ . 1 . 2]" 1
179 1 19 TRP HA 1 19 TRP HE3 0.000 . 4.000 3.084 2.820 3.399 . 0 0 "[ . 1 . 2]" 1
180 1 19 TRP HA 1 22 ARG H 0.000 . 4.200 4.273 4.225 4.324 0.124 9 0 "[ . 1 . 2]" 1
181 1 19 TRP HA 1 22 ARG QB 0.000 . 5.480 3.255 2.973 3.529 . 0 0 "[ . 1 . 2]" 1
182 1 19 TRP HA 1 23 LYS H 0.000 . 5.500 4.456 3.620 5.165 . 0 0 "[ . 1 . 2]" 1
183 1 19 TRP QB 1 20 ILE H 0.000 . 4.370 2.072 1.856 2.197 . 0 0 "[ . 1 . 2]" 1
184 1 19 TRP HB2 1 19 TRP HD1 0.000 . 3.900 2.514 2.443 2.578 . 0 0 "[ . 1 . 2]" 1
185 1 19 TRP HB2 1 20 ILE H 0.000 . 4.600 3.236 3.154 3.330 . 0 0 "[ . 1 . 2]" 1
186 1 19 TRP HB3 1 19 TRP HD1 0.000 . 3.900 3.477 3.326 3.559 . 0 0 "[ . 1 . 2]" 1
187 1 19 TRP HB3 1 20 ILE H 0.000 . 4.600 2.098 1.868 2.236 . 0 0 "[ . 1 . 2]" 1
188 1 19 TRP HD1 1 20 ILE HB 0.000 . 6.800 6.791 6.608 6.853 0.053 15 0 "[ . 1 . 2]" 1
189 1 19 TRP HE3 1 20 ILE H 0.000 . 5.800 3.844 3.451 4.117 . 0 0 "[ . 1 . 2]" 1
190 1 19 TRP HE3 1 20 ILE HA 0.000 . 3.400 3.220 2.863 3.425 0.025 17 0 "[ . 1 . 2]" 1
191 1 20 ILE H 1 20 ILE HB 0.000 . 3.200 2.119 2.020 2.244 . 0 0 "[ . 1 . 2]" 1
192 1 20 ILE H 1 20 ILE MG 0.000 . 3.900 3.294 3.230 3.362 . 0 0 "[ . 1 . 2]" 1
193 1 20 ILE H 1 21 LYS H 0.000 . 3.800 2.427 2.291 2.603 . 0 0 "[ . 1 . 2]" 1
194 1 20 ILE HA 1 20 ILE MG 0.000 . 3.500 2.855 2.699 2.937 . 0 0 "[ . 1 . 2]" 1
195 1 20 ILE HA 1 22 ARG H 0.000 . 6.800 3.778 3.458 4.131 . 0 0 "[ . 1 . 2]" 1
196 1 20 ILE HA 1 22 ARG QB 0.000 . 7.480 4.644 4.347 4.922 . 0 0 "[ . 1 . 2]" 1
197 1 20 ILE HA 1 23 LYS H 0.000 . 4.200 3.239 2.931 3.633 . 0 0 "[ . 1 . 2]" 1
198 1 20 ILE HA 1 23 LYS QB 0.000 . 5.800 2.793 2.025 4.196 . 0 0 "[ . 1 . 2]" 1
199 1 20 ILE HA 1 24 ARG H 0.000 . 5.300 3.564 2.860 3.897 . 0 0 "[ . 1 . 2]" 1
200 1 20 ILE HB 1 21 LYS H 0.000 . 3.900 3.174 2.928 3.471 . 0 0 "[ . 1 . 2]" 1
201 1 20 ILE QG 1 21 LYS QG 0.000 . 9.000 5.951 5.047 6.674 . 0 0 "[ . 1 . 2]" 1
202 1 20 ILE MG 1 21 LYS H 0.000 . 4.000 2.547 2.294 2.860 . 0 0 "[ . 1 . 2]" 1
203 1 20 ILE MG 1 22 ARG H 0.000 . 5.400 4.227 4.069 4.387 . 0 0 "[ . 1 . 2]" 1
204 1 20 ILE MG 1 24 ARG H 0.000 . 4.700 3.742 3.652 3.792 . 0 0 "[ . 1 . 2]" 1
205 1 21 LYS H 1 21 LYS QD 0.000 . 6.000 4.317 3.173 4.829 . 0 0 "[ . 1 . 2]" 1
206 1 21 LYS H 1 21 LYS HE2 0.000 . 7.000 5.973 4.063 7.057 0.057 19 0 "[ . 1 . 2]" 1
207 1 21 LYS H 1 21 LYS HE3 0.000 . 7.000 6.090 4.614 6.855 . 0 0 "[ . 1 . 2]" 1
208 1 21 LYS HA 1 21 LYS HE2 0.000 . 7.000 4.547 3.321 5.643 . 0 0 "[ . 1 . 2]" 1
209 1 21 LYS HA 1 21 LYS HE3 0.000 . 7.000 4.773 3.802 5.712 . 0 0 "[ . 1 . 2]" 1
210 1 21 LYS HA 1 24 ARG H 0.000 . 3.900 3.373 2.864 3.900 0.000 11 0 "[ . 1 . 2]" 1
211 1 21 LYS QB 1 22 ARG H 0.000 . 5.900 3.123 2.827 3.363 . 0 0 "[ . 1 . 2]" 1
212 1 21 LYS QE 1 24 ARG QB 0.000 . 6.850 5.037 3.937 5.503 . 0 0 "[ . 1 . 2]" 1
213 1 21 LYS QG 1 22 ARG QB 0.000 . 7.280 5.647 4.738 5.863 . 0 0 "[ . 1 . 2]" 1
214 1 21 LYS QG 1 23 LYS QE 0.000 . 9.000 7.075 6.734 7.227 . 0 0 "[ . 1 . 2]" 1
215 1 22 ARG H 1 22 ARG QB 0.000 . 3.460 2.240 2.170 2.328 . 0 0 "[ . 1 . 2]" 1
216 1 22 ARG H 1 23 LYS H 0.000 . 3.700 2.368 2.081 2.578 . 0 0 "[ . 1 . 2]" 1
217 1 22 ARG HA 1 23 LYS H 0.000 . 3.500 3.479 3.350 3.546 0.046 17 0 "[ . 1 . 2]" 1
218 1 22 ARG HA 1 25 GLN QB 0.000 . 6.300 3.416 2.124 4.844 . 0 0 "[ . 1 . 2]" 1
219 1 22 ARG HA 1 26 GLN HA 3.500 3.500 1003.500 6.860 5.557 8.139 . 0 0 "[ . 1 . 2]" 1
220 1 22 ARG QB 1 23 LYS QB 0.000 . 6.650 3.807 3.529 4.459 . 0 0 "[ . 1 . 2]" 1
221 1 23 LYS H 1 23 LYS QB 0.000 . 3.700 2.344 2.179 2.885 . 0 0 "[ . 1 . 2]" 1
222 1 23 LYS H 1 24 ARG H 0.000 . 4.000 2.616 2.108 3.332 . 0 0 "[ . 1 . 2]" 1
223 1 23 LYS H 1 25 GLN H 0.000 . 6.200 4.029 3.615 4.436 . 0 0 "[ . 1 . 2]" 1
224 1 23 LYS HA 1 26 GLN H 0.000 . 6.600 3.800 3.054 5.482 . 0 0 "[ . 1 . 2]" 1
225 1 23 LYS HA 1 26 GLN HA 3.500 3.500 1003.500 5.569 4.102 7.879 . 0 0 "[ . 1 . 2]" 1
226 1 23 LYS HA 1 26 GLN QB 0.000 . 6.080 3.584 2.295 5.483 . 0 0 "[ . 1 . 2]" 1
227 1 23 LYS QB 1 24 ARG H 0.000 . 5.100 2.787 2.107 3.738 . 0 0 "[ . 1 . 2]" 1
228 1 23 LYS QB 1 25 GLN H 0.000 . 7.680 4.624 4.267 5.168 . 0 0 "[ . 1 . 2]" 1
229 1 23 LYS QE 1 24 ARG QG 0.000 . 6.400 3.813 2.835 5.086 . 0 0 "[ . 1 . 2]" 1
230 1 23 LYS QG 1 24 ARG H 0.000 . 7.800 3.581 2.159 4.425 . 0 0 "[ . 1 . 2]" 1
231 1 24 ARG H 1 24 ARG HB2 0.000 . 3.900 2.287 2.061 2.524 . 0 0 "[ . 1 . 2]" 1
232 1 24 ARG H 1 24 ARG QB 0.000 . 3.320 2.214 2.039 2.360 . 0 0 "[ . 1 . 2]" 1
233 1 24 ARG H 1 24 ARG HB3 0.000 . 3.900 3.110 2.614 3.593 . 0 0 "[ . 1 . 2]" 1
234 1 24 ARG H 1 25 GLN H 0.000 . 3.500 2.727 2.265 3.094 . 0 0 "[ . 1 . 2]" 1
235 1 24 ARG H 1 25 GLN QB 0.000 . 7.880 4.740 4.182 5.464 . 0 0 "[ . 1 . 2]" 1
236 1 24 ARG HA 1 24 ARG HE 0.000 . 7.000 4.262 3.177 5.056 . 0 0 "[ . 1 . 2]" 1
237 1 25 GLN H 1 25 GLN HG2 0.000 . 4.100 3.339 1.839 4.129 0.029 4 0 "[ . 1 . 2]" 1
238 1 25 GLN H 1 25 GLN QG 0.000 . 3.760 2.660 1.809 3.444 . 0 0 "[ . 1 . 2]" 1
239 1 25 GLN H 1 25 GLN HG3 0.000 . 4.100 2.988 2.192 4.090 . 0 0 "[ . 1 . 2]" 1
240 1 25 GLN H 1 26 GLN H 0.000 . 3.700 2.380 2.045 3.604 . 0 0 "[ . 1 . 2]" 1
241 1 25 GLN HA 1 25 GLN QG 0.000 . 3.860 2.593 2.131 3.375 . 0 0 "[ . 1 . 2]" 1
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