NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586584 |
2mmm   |
19859 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mmm
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 297
_Distance_constraint_stats_list.Viol_count 708
_Distance_constraint_stats_list.Viol_total 647.205
_Distance_constraint_stats_list.Viol_max 0.294
_Distance_constraint_stats_list.Viol_rms 0.0249
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.0457
_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 GLY 0.445 0.276 14 0 "[ . 1 . 2]"
1 2 GLY 0.425 0.022 14 0 "[ . 1 . 2]"
1 3 LEU 1.966 0.276 14 0 "[ . 1 . 2]"
1 4 LYS 1.332 0.126 14 0 "[ . 1 . 2]"
1 5 LYS 0.425 0.022 14 0 "[ . 1 . 2]"
1 6 LEU 0.240 0.023 14 0 "[ . 1 . 2]"
1 7 GLY 0.018 0.005 10 0 "[ . 1 . 2]"
1 8 LYS 0.089 0.012 7 0 "[ . 1 . 2]"
1 9 LYS 0.691 0.066 13 0 "[ . 1 . 2]"
1 10 LEU 0.983 0.094 4 0 "[ . 1 . 2]"
1 11 GLU 0.556 0.094 4 0 "[ . 1 . 2]"
1 12 GLY 0.263 0.025 10 0 "[ . 1 . 2]"
1 13 ALA 0.145 0.013 9 0 "[ . 1 . 2]"
1 14 GLY 0.878 0.065 18 0 "[ . 1 . 2]"
1 15 LYS 1.286 0.147 7 0 "[ . 1 . 2]"
1 16 ARG 0.616 0.036 3 0 "[ . 1 . 2]"
1 17 VAL 1.121 0.065 18 0 "[ . 1 . 2]"
1 18 PHE 1.114 0.147 7 0 "[ . 1 . 2]"
1 19 LYS 0.235 0.126 5 0 "[ . 1 . 2]"
1 20 ALA 0.587 0.126 5 0 "[ . 1 . 2]"
1 21 SER 0.126 0.027 3 0 "[ . 1 . 2]"
1 22 GLU 0.293 0.078 20 0 "[ . 1 . 2]"
1 23 LYS 0.753 0.073 5 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 7.996 0.294 4 0 "[ . 1 . 2]"
1 26 PRO 8.014 0.294 4 0 "[ . 1 . 2]"
1 27 VAL 3.447 0.114 6 0 "[ . 1 . 2]"
1 28 VAL 0.895 0.045 12 0 "[ . 1 . 2]"
1 29 VAL 5.512 0.153 20 0 "[ . 1 . 2]"
1 30 GLY 7.039 0.153 20 0 "[ . 1 . 2]"
1 31 ILE 7.927 0.141 14 0 "[ . 1 . 2]"
1 32 LYS 0.286 0.029 16 0 "[ . 1 . 2]"
1 33 ALA 3.966 0.136 3 0 "[ . 1 . 2]"
1 34 ILE 3.295 0.162 12 0 "[ . 1 . 2]"
1 35 GLY 0.858 0.083 12 0 "[ . 1 . 2]"
1 36 LYS 0.897 0.162 12 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 1 GLY QA 1 2 GLY H 3.150 . 4.500 2.214 2.111 2.510 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 3 LEU H 3.100 . 4.400 3.811 3.196 4.676 0.276 14 0 "[ . 1 . 2]" 1
3 1 2 GLY HA3 1 5 LYS HB2 2.700 . 3.600 3.614 3.608 3.622 0.022 14 0 "[ . 1 . 2]" 1
4 1 2 GLY HA3 1 3 LEU H 2.700 . 3.600 3.037 2.962 3.061 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY H 1 3 LEU H 3.100 . 4.400 2.489 2.358 2.630 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLY HA3 1 5 LYS HB3 2.700 . 3.600 3.606 3.582 3.615 0.015 9 0 "[ . 1 . 2]" 1
7 1 2 GLY HA3 1 5 LYS H 3.300 . 4.800 4.245 4.205 4.310 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLY HA2 1 3 LEU H 2.700 . 3.600 3.463 3.455 3.492 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU HB2 1 4 LYS H 2.700 . 3.600 3.075 2.091 3.641 0.041 1 0 "[ . 1 . 2]" 1
10 1 3 LEU MD1 1 4 LYS H 3.600 . 5.400 2.726 2.324 4.091 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU H 1 5 LYS H 3.100 . 4.400 3.744 3.605 3.819 . 0 0 "[ . 1 . 2]" 1
12 1 3 LEU H 1 6 LEU H 3.300 . 4.800 4.729 4.628 4.810 0.010 2 0 "[ . 1 . 2]" 1
13 1 3 LEU HB3 1 4 LYS H 2.700 . 3.600 2.978 2.144 3.726 0.126 14 0 "[ . 1 . 2]" 1
14 1 3 LEU HA 1 4 LYS H 2.700 . 3.600 3.552 3.537 3.566 . 0 0 "[ . 1 . 2]" 1
15 1 3 LEU HA 1 6 LEU H 2.700 . 3.600 3.591 3.410 3.623 0.023 14 0 "[ . 1 . 2]" 1
16 1 3 LEU MD1 1 5 LYS H 3.800 . 5.800 4.540 4.191 4.799 . 0 0 "[ . 1 . 2]" 1
17 1 3 LEU H 1 4 LYS H 3.100 . 4.400 3.034 2.926 3.076 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU MD2 1 5 LYS H 3.800 . 5.800 4.699 4.460 4.838 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU HA 1 7 GLY H 3.100 . 4.400 4.223 3.840 4.402 0.002 8 0 "[ . 1 . 2]" 1
20 1 3 LEU MD2 1 4 LYS H 3.600 . 5.400 3.538 2.870 3.843 . 0 0 "[ . 1 . 2]" 1
21 1 3 LEU HA 1 6 LEU HB3 2.700 . 3.600 3.465 3.315 3.616 0.016 9 0 "[ . 1 . 2]" 1
22 1 4 LYS H 1 6 LEU H 3.100 . 4.400 4.331 4.209 4.410 0.010 2 0 "[ . 1 . 2]" 1
23 1 4 LYS HA 1 5 LYS H 3.100 . 4.400 3.445 3.442 3.447 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS H 1 5 LYS H 2.300 . 2.800 2.571 2.523 2.633 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS HA 1 7 GLY H 2.700 . 3.600 3.337 3.221 3.469 . 0 0 "[ . 1 . 2]" 1
26 1 5 LYS HA 1 6 LEU H 2.700 . 3.600 3.530 3.511 3.547 . 0 0 "[ . 1 . 2]" 1
27 1 5 LYS QB 1 6 LEU H 3.550 . 5.300 2.621 2.517 2.756 . 0 0 "[ . 1 . 2]" 1
28 1 5 LYS H 1 6 LEU H 3.100 . 4.400 2.572 2.489 2.622 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU MD2 1 7 GLY H 3.600 . 5.400 4.359 3.722 4.475 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU H 1 7 GLY H 2.300 . 2.800 2.423 2.371 2.634 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU QB 1 7 GLY H 3.150 . 4.500 2.678 2.462 3.498 . 0 0 "[ . 1 . 2]" 1
32 1 6 LEU MD1 1 7 GLY H 3.600 . 5.400 4.094 3.173 4.481 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU HA 1 7 GLY H 2.700 . 3.600 3.523 3.492 3.553 . 0 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 9 LYS H 3.300 . 4.800 4.653 4.517 4.767 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU MD1 1 10 LEU H 3.800 . 5.800 3.593 2.813 4.420 . 0 0 "[ . 1 . 2]" 1
36 1 7 GLY QA 1 11 GLU H 3.550 . 5.300 3.947 3.656 4.142 . 0 0 "[ . 1 . 2]" 1
37 1 7 GLY HA2 1 8 LYS H 2.700 . 3.600 3.490 3.455 3.570 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLY H 1 8 LYS H 2.300 . 2.800 2.669 2.528 2.805 0.005 10 0 "[ . 1 . 2]" 1
39 1 7 GLY HA3 1 8 LYS H 2.700 . 3.600 2.932 2.595 3.056 . 0 0 "[ . 1 . 2]" 1
40 1 7 GLY QA 1 10 LEU H 3.550 . 5.300 4.092 3.617 4.480 . 0 0 "[ . 1 . 2]" 1
41 1 7 GLY H 1 9 LYS H 3.100 . 4.400 4.032 3.809 4.286 . 0 0 "[ . 1 . 2]" 1
42 1 7 GLY QA 1 10 LEU QB 4.000 . 6.200 3.727 3.154 4.346 . 0 0 "[ . 1 . 2]" 1
43 1 8 LYS HA 1 11 GLU HB2 2.700 . 3.600 2.631 2.234 3.181 . 0 0 "[ . 1 . 2]" 1
44 1 8 LYS HA 1 11 GLU HG3 3.100 . 4.400 4.103 3.552 4.406 0.006 15 0 "[ . 1 . 2]" 1
45 1 8 LYS HA 1 11 GLU H 3.100 . 4.400 3.762 3.535 3.902 . 0 0 "[ . 1 . 2]" 1
46 1 8 LYS HA 1 9 LYS H 3.100 . 4.400 3.488 3.458 3.556 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS HA 1 11 GLU QG 3.550 . 5.300 3.942 3.406 4.223 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS HA 1 11 GLU HB3 2.700 . 3.600 3.508 3.032 3.612 0.012 7 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 10 LEU H 3.300 . 4.800 4.411 3.934 4.804 0.004 16 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 9 LYS H 2.300 . 2.800 2.336 2.070 2.771 . 0 0 "[ . 1 . 2]" 1
51 1 9 LYS HD3 1 10 LEU H 3.300 . 4.800 4.546 2.379 4.840 0.040 18 0 "[ . 1 . 2]" 1
52 1 9 LYS HG3 1 10 LEU H 3.100 . 4.400 3.889 2.159 4.439 0.039 4 0 "[ . 1 . 2]" 1
53 1 9 LYS HB2 1 10 LEU H 2.700 . 3.600 3.485 2.156 3.627 0.027 15 0 "[ . 1 . 2]" 1
54 1 9 LYS HB3 1 10 LEU H 2.700 . 3.600 2.348 2.003 3.666 0.066 13 0 "[ . 1 . 2]" 1
55 1 9 LYS HG2 1 10 LEU H 3.100 . 4.400 3.799 1.981 4.439 0.039 18 0 "[ . 1 . 2]" 1
56 1 9 LYS H 1 10 LEU H 2.300 . 2.800 2.808 2.796 2.819 0.019 4 0 "[ . 1 . 2]" 1
57 1 10 LEU MD1 1 11 GLU H 3.800 . 5.800 4.051 2.310 4.382 . 0 0 "[ . 1 . 2]" 1
58 1 10 LEU H 1 12 GLY H 3.300 . 4.800 4.178 3.846 4.390 . 0 0 "[ . 1 . 2]" 1
59 1 10 LEU HA 1 11 GLU H 3.100 . 4.400 3.546 3.523 3.561 . 0 0 "[ . 1 . 2]" 1
60 1 10 LEU MD2 1 11 GLU H 3.800 . 5.800 3.784 3.491 4.344 . 0 0 "[ . 1 . 2]" 1
61 1 10 LEU MD2 1 11 GLU HA 3.800 . 5.800 3.759 3.188 4.845 . 0 0 "[ . 1 . 2]" 1
62 1 10 LEU HB3 1 11 GLU H 2.700 . 3.600 2.508 2.226 3.694 0.094 4 0 "[ . 1 . 2]" 1
63 1 10 LEU H 1 11 GLU H 2.300 . 2.800 2.740 2.621 2.822 0.022 18 0 "[ . 1 . 2]" 1
64 1 10 LEU MD1 1 11 GLU HA 3.800 . 5.800 4.395 2.361 4.770 . 0 0 "[ . 1 . 2]" 1
65 1 10 LEU HB2 1 11 GLU H 2.700 . 3.600 3.579 3.472 3.639 0.039 4 0 "[ . 1 . 2]" 1
66 1 11 GLU HA 1 12 GLY H 2.700 . 3.600 3.534 3.502 3.558 . 0 0 "[ . 1 . 2]" 1
67 1 11 GLU HA 1 15 LYS H 3.300 . 4.800 4.322 4.020 4.800 0.000 5 0 "[ . 1 . 2]" 1
68 1 11 GLU HB3 1 12 GLY H 2.700 . 3.600 3.099 2.732 3.478 . 0 0 "[ . 1 . 2]" 1
69 1 11 GLU QG 1 12 GLY H 3.750 . 5.700 4.451 4.380 4.581 . 0 0 "[ . 1 . 2]" 1
70 1 11 GLU H 1 12 GLY H 2.300 . 2.800 2.782 2.716 2.813 0.013 7 0 "[ . 1 . 2]" 1
71 1 11 GLU HB2 1 12 GLY H 2.700 . 3.600 3.060 2.856 3.575 . 0 0 "[ . 1 . 2]" 1
72 1 11 GLU HA 1 14 GLY H 2.700 . 3.600 3.468 3.296 3.603 0.003 4 0 "[ . 1 . 2]" 1
73 1 11 GLU H 1 13 ALA H 3.100 . 4.400 4.400 4.245 4.413 0.013 9 0 "[ . 1 . 2]" 1
74 1 12 GLY HA3 1 15 LYS H 3.300 . 4.800 4.808 4.741 4.825 0.025 10 0 "[ . 1 . 2]" 1
75 1 12 GLY HA2 1 15 LYS H 3.300 . 4.800 3.786 3.702 3.894 . 0 0 "[ . 1 . 2]" 1
76 1 12 GLY H 1 13 ALA H 3.100 . 4.400 2.802 2.612 2.900 . 0 0 "[ . 1 . 2]" 1
77 1 12 GLY H 1 14 GLY H 3.300 . 4.800 4.296 3.921 4.467 . 0 0 "[ . 1 . 2]" 1
78 1 13 ALA H 1 14 GLY H 2.300 . 2.800 2.602 2.412 2.687 . 0 0 "[ . 1 . 2]" 1
79 1 13 ALA HA 1 14 GLY H 3.100 . 4.400 3.546 3.506 3.563 . 0 0 "[ . 1 . 2]" 1
80 1 13 ALA MB 1 14 GLY H 3.200 . 4.600 2.533 2.302 2.809 . 0 0 "[ . 1 . 2]" 1
81 1 14 GLY H 1 15 LYS H 2.300 . 2.800 2.763 2.584 2.813 0.013 7 0 "[ . 1 . 2]" 1
82 1 14 GLY HA2 1 15 LYS H 3.100 . 4.400 3.496 3.456 3.539 . 0 0 "[ . 1 . 2]" 1
83 1 14 GLY HA3 1 15 LYS H 3.100 . 4.400 2.977 2.865 3.063 . 0 0 "[ . 1 . 2]" 1
84 1 14 GLY H 1 17 VAL QG 4.450 . 7.100 3.827 3.499 4.237 . 0 0 "[ . 1 . 2]" 1
85 1 14 GLY H 1 17 VAL HB 3.300 . 4.800 4.832 4.803 4.865 0.065 18 0 "[ . 1 . 2]" 1
86 1 14 GLY QA 1 18 PHE QR 4.950 . 8.100 5.171 4.832 5.476 . 0 0 "[ . 1 . 2]" 1
87 1 14 GLY HA2 1 17 VAL HB 3.100 . 4.400 2.414 2.165 2.679 . 0 0 "[ . 1 . 2]" 1
88 1 14 GLY HA3 1 17 VAL HB 3.100 . 4.400 4.077 3.630 4.416 0.016 1 0 "[ . 1 . 2]" 1
89 1 14 GLY H 1 16 ARG H 3.300 . 4.800 4.504 4.255 4.836 0.036 3 0 "[ . 1 . 2]" 1
90 1 15 LYS HA 1 18 PHE HB2 3.100 . 4.400 4.425 4.411 4.445 0.045 3 0 "[ . 1 . 2]" 1
91 1 15 LYS QG 1 18 PHE QR 4.750 . 7.700 4.640 2.098 5.708 . 0 0 "[ . 1 . 2]" 1
92 1 15 LYS HB2 1 18 PHE QD 4.350 . 6.900 5.024 4.112 5.526 . 0 0 "[ . 1 . 2]" 1
93 1 15 LYS HA 1 18 PHE QE 4.150 . 6.500 4.692 3.526 5.512 . 0 0 "[ . 1 . 2]" 1
94 1 15 LYS HA 1 18 PHE QD 4.150 . 6.500 3.265 1.653 4.224 0.147 7 0 "[ . 1 . 2]" 1
95 1 15 LYS H 1 18 PHE H 3.300 . 4.800 4.562 4.420 4.706 . 0 0 "[ . 1 . 2]" 1
96 1 15 LYS HB3 1 18 PHE QE 4.350 . 6.900 5.196 3.394 6.394 . 0 0 "[ . 1 . 2]" 1
97 1 15 LYS HB3 1 18 PHE QD 4.350 . 6.900 4.748 3.228 5.722 . 0 0 "[ . 1 . 2]" 1
98 1 15 LYS HG2 1 16 ARG H 3.300 . 4.800 4.225 3.219 4.655 . 0 0 "[ . 1 . 2]" 1
99 1 15 LYS HA 1 18 PHE HB3 3.100 . 4.400 2.902 2.807 2.972 . 0 0 "[ . 1 . 2]" 1
100 1 15 LYS HB2 1 18 PHE QE 4.350 . 6.900 5.691 5.022 6.121 . 0 0 "[ . 1 . 2]" 1
101 1 15 LYS H 1 16 ARG H 2.300 . 2.800 2.647 2.441 2.819 0.019 18 0 "[ . 1 . 2]" 1
102 1 15 LYS HG3 1 16 ARG H 3.300 . 4.800 4.014 1.962 4.670 . 0 0 "[ . 1 . 2]" 1
103 1 15 LYS HA 1 16 ARG H 3.100 . 4.400 3.540 3.505 3.579 . 0 0 "[ . 1 . 2]" 1
104 1 16 ARG HD2 1 17 VAL HB 3.300 . 4.800 4.571 4.055 4.813 0.013 20 0 "[ . 1 . 2]" 1
105 1 16 ARG QB 1 18 PHE QR 4.750 . 7.700 4.675 4.067 5.437 . 0 0 "[ . 1 . 2]" 1
106 1 16 ARG H 1 18 PHE H 3.300 . 4.800 3.936 3.680 4.425 . 0 0 "[ . 1 . 2]" 1
107 1 16 ARG HA 1 17 VAL H 3.100 . 4.400 3.493 3.414 3.541 . 0 0 "[ . 1 . 2]" 1
108 1 16 ARG HD3 1 17 VAL MG2 3.600 . 5.400 2.748 2.288 2.954 . 0 0 "[ . 1 . 2]" 1
109 1 16 ARG HD3 1 20 ALA MB 3.800 . 5.800 3.774 2.687 4.628 . 0 0 "[ . 1 . 2]" 1
110 1 16 ARG HD3 1 17 VAL HB 3.300 . 4.800 4.807 4.581 4.832 0.032 9 0 "[ . 1 . 2]" 1
111 1 16 ARG HD2 1 17 VAL MG2 3.600 . 5.400 1.994 1.806 2.194 . 0 0 "[ . 1 . 2]" 1
112 1 16 ARG HD3 1 17 VAL MG1 3.600 . 5.400 4.220 3.995 4.479 . 0 0 "[ . 1 . 2]" 1
113 1 16 ARG HD3 1 17 VAL HA 3.300 . 4.800 2.601 2.343 3.038 . 0 0 "[ . 1 . 2]" 1
114 1 16 ARG H 1 17 VAL H 2.300 . 2.800 2.475 2.299 2.639 . 0 0 "[ . 1 . 2]" 1
115 1 16 ARG HD2 1 17 VAL HA 3.300 . 4.800 3.315 2.934 3.941 . 0 0 "[ . 1 . 2]" 1
116 1 16 ARG HD2 1 20 ALA MB 3.800 . 5.800 4.672 4.180 4.774 . 0 0 "[ . 1 . 2]" 1
117 1 16 ARG HD2 1 17 VAL MG1 3.600 . 5.400 4.240 3.808 4.488 . 0 0 "[ . 1 . 2]" 1
118 1 17 VAL MG1 1 18 PHE QD 4.850 . 7.900 5.407 5.133 5.861 . 0 0 "[ . 1 . 2]" 1
119 1 17 VAL MG2 1 18 PHE QD 4.850 . 7.900 5.393 5.132 5.793 . 0 0 "[ . 1 . 2]" 1
120 1 17 VAL HA 1 20 ALA MB 3.200 . 4.600 2.362 1.931 2.800 . 0 0 "[ . 1 . 2]" 1
121 1 17 VAL MG1 1 20 ALA H 3.800 . 5.800 3.628 3.304 4.175 . 0 0 "[ . 1 . 2]" 1
122 1 17 VAL MG2 1 20 ALA H 3.800 . 5.800 4.828 4.801 4.849 . 0 0 "[ . 1 . 2]" 1
123 1 17 VAL HB 1 18 PHE QD 4.350 . 6.900 5.251 5.113 5.502 . 0 0 "[ . 1 . 2]" 1
124 1 17 VAL MG1 1 20 ALA MB 4.100 . 6.400 2.250 1.892 2.874 . 0 0 "[ . 1 . 2]" 1
125 1 17 VAL HB 1 20 ALA MB 3.600 . 5.400 4.321 4.219 4.402 . 0 0 "[ . 1 . 2]" 1
126 1 17 VAL QG 1 21 SER QB 4.900 . 8.000 3.007 2.594 3.454 . 0 0 "[ . 1 . 2]" 1
127 1 17 VAL HA 1 18 PHE QD 4.350 . 6.900 4.962 4.245 6.052 . 0 0 "[ . 1 . 2]" 1
128 1 17 VAL HA 1 20 ALA H 3.100 . 4.400 2.910 2.827 3.025 . 0 0 "[ . 1 . 2]" 1
129 1 17 VAL HA 1 18 PHE H 2.700 . 3.600 3.490 3.443 3.564 . 0 0 "[ . 1 . 2]" 1
130 1 17 VAL H 1 18 PHE H 2.300 . 2.800 2.583 2.386 2.752 . 0 0 "[ . 1 . 2]" 1
131 1 18 PHE HA 1 21 SER QB 3.150 . 4.500 3.226 2.683 3.512 . 0 0 "[ . 1 . 2]" 1
132 1 18 PHE QR 1 19 LYS QB 4.750 . 7.700 2.831 2.305 3.685 . 0 0 "[ . 1 . 2]" 1
133 1 18 PHE QE 1 22 GLU HB3 4.150 . 6.500 5.024 3.833 6.012 . 0 0 "[ . 1 . 2]" 1
134 1 18 PHE QE 1 22 GLU HG2 4.350 . 6.900 4.459 2.973 5.609 . 0 0 "[ . 1 . 2]" 1
135 1 18 PHE QD 1 22 GLU HB3 4.150 . 6.500 4.448 3.625 5.771 . 0 0 "[ . 1 . 2]" 1
136 1 18 PHE QD 1 22 GLU HG2 4.350 . 6.900 3.892 2.783 4.488 . 0 0 "[ . 1 . 2]" 1
137 1 18 PHE QD 1 22 GLU HG3 4.350 . 6.900 4.050 1.900 5.177 . 0 0 "[ . 1 . 2]" 1
138 1 18 PHE QR 1 19 LYS QE 4.950 . 8.100 3.689 1.983 4.829 . 0 0 "[ . 1 . 2]" 1
139 1 18 PHE QD 1 22 GLU HA 4.350 . 6.900 5.804 4.899 6.304 . 0 0 "[ . 1 . 2]" 1
140 1 18 PHE QD 1 21 SER H 4.350 . 6.900 5.277 5.158 5.483 . 0 0 "[ . 1 . 2]" 1
141 1 18 PHE QR 1 19 LYS QG 4.750 . 7.700 2.891 1.953 3.775 . 0 0 "[ . 1 . 2]" 1
142 1 18 PHE QE 1 22 GLU HG3 4.350 . 6.900 4.601 2.531 5.861 . 0 0 "[ . 1 . 2]" 1
143 1 18 PHE HA 1 21 SER H 2.700 . 3.600 3.473 3.259 3.627 0.027 3 0 "[ . 1 . 2]" 1
144 1 18 PHE QD 1 19 LYS H 4.150 . 6.500 2.332 1.842 3.289 . 0 0 "[ . 1 . 2]" 1
145 1 18 PHE HB2 1 19 LYS H 3.300 . 4.800 4.170 3.991 4.228 . 0 0 "[ . 1 . 2]" 1
146 1 18 PHE HB3 1 19 LYS H 3.300 . 4.800 3.700 3.385 3.871 . 0 0 "[ . 1 . 2]" 1
147 1 18 PHE QD 1 20 ALA H 4.350 . 6.900 4.432 4.084 5.096 . 0 0 "[ . 1 . 2]" 1
148 1 18 PHE HA 1 21 SER HB3 2.700 . 3.600 3.500 3.088 3.611 0.011 19 0 "[ . 1 . 2]" 1
149 1 18 PHE HA 1 20 ALA H 3.100 . 4.400 4.245 4.141 4.411 0.011 5 0 "[ . 1 . 2]" 1
150 1 19 LYS H 1 22 GLU H 3.300 . 4.800 4.430 4.288 4.512 . 0 0 "[ . 1 . 2]" 1
151 1 19 LYS HA 1 22 GLU H 3.100 . 4.400 3.389 3.098 3.686 . 0 0 "[ . 1 . 2]" 1
152 1 19 LYS QB 1 20 ALA H 3.550 . 5.300 2.850 2.715 3.279 . 0 0 "[ . 1 . 2]" 1
153 1 19 LYS H 1 20 ALA H 2.700 . 3.600 2.373 2.326 2.452 . 0 0 "[ . 1 . 2]" 1
154 1 19 LYS QG 1 20 ALA H 3.550 . 5.300 4.307 1.780 4.522 0.020 5 0 "[ . 1 . 2]" 1
155 1 19 LYS HB2 1 20 ALA H 2.700 . 3.600 3.307 2.995 3.639 0.039 5 0 "[ . 1 . 2]" 1
156 1 19 LYS HB3 1 20 ALA H 2.700 . 3.600 3.159 2.839 3.726 0.126 5 0 "[ . 1 . 2]" 1
157 1 19 LYS HA 1 20 ALA H 3.100 . 4.400 3.489 3.469 3.509 . 0 0 "[ . 1 . 2]" 1
158 1 19 LYS HA 1 22 GLU HG2 3.100 . 4.400 3.143 1.971 4.410 0.010 18 0 "[ . 1 . 2]" 1
159 1 19 LYS HA 1 22 GLU HG3 3.100 . 4.400 2.891 1.985 4.434 0.034 12 0 "[ . 1 . 2]" 1
160 1 20 ALA H 1 23 LYS H 3.300 . 4.800 4.820 4.803 4.842 0.042 18 0 "[ . 1 . 2]" 1
161 1 20 ALA H 1 22 GLU H 3.100 . 4.400 3.955 3.769 4.169 . 0 0 "[ . 1 . 2]" 1
162 1 20 ALA MB 1 21 SER H 3.200 . 4.600 2.638 2.407 2.795 . 0 0 "[ . 1 . 2]" 1
163 1 20 ALA H 1 21 SER H 2.300 . 2.800 2.546 2.381 2.716 . 0 0 "[ . 1 . 2]" 1
164 1 21 SER HA 1 24 ALA MB 3.600 . 5.400 3.061 2.698 3.530 . 0 0 "[ . 1 . 2]" 1
165 1 21 SER QB 1 24 ALA H 3.550 . 5.300 4.754 4.689 4.802 . 0 0 "[ . 1 . 2]" 1
166 1 21 SER HA 1 24 ALA H 3.100 . 4.400 3.257 3.143 3.332 . 0 0 "[ . 1 . 2]" 1
167 1 21 SER H 1 23 LYS H 3.100 . 4.400 3.906 3.711 4.027 . 0 0 "[ . 1 . 2]" 1
168 1 21 SER H 1 22 GLU H 2.700 . 3.600 2.382 2.282 2.490 . 0 0 "[ . 1 . 2]" 1
169 1 21 SER HA 1 22 GLU H 2.700 . 3.600 3.533 3.495 3.570 . 0 0 "[ . 1 . 2]" 1
170 1 21 SER QB 1 22 GLU H 3.550 . 5.300 2.826 2.415 3.384 . 0 0 "[ . 1 . 2]" 1
171 1 22 GLU HA 1 25 LEU HB2 2.700 . 3.600 2.664 2.341 3.678 0.078 20 0 "[ . 1 . 2]" 1
172 1 22 GLU HA 1 25 LEU HB3 2.700 . 3.600 3.305 2.093 3.608 0.008 9 0 "[ . 1 . 2]" 1
173 1 22 GLU HA 1 25 LEU H 2.700 . 3.600 3.357 3.066 3.505 . 0 0 "[ . 1 . 2]" 1
174 1 22 GLU QB 1 23 LYS H 3.150 . 4.500 3.122 2.659 3.692 . 0 0 "[ . 1 . 2]" 1
175 1 22 GLU H 1 23 LYS H 2.300 . 2.800 2.724 2.650 2.802 0.002 1 0 "[ . 1 . 2]" 1
176 1 22 GLU HA 1 23 LYS H 2.700 . 3.600 3.500 3.444 3.524 . 0 0 "[ . 1 . 2]" 1
177 1 23 LYS HA 1 26 PRO HD3 3.100 . 4.400 4.392 4.319 4.425 0.025 18 0 "[ . 1 . 2]" 1
178 1 23 LYS HA 1 26 PRO HD2 3.100 . 4.400 4.408 4.352 4.473 0.073 5 0 "[ . 1 . 2]" 1
179 1 24 ALA MB 1 27 VAL H 3.600 . 5.400 3.513 3.487 3.555 . 0 0 "[ . 1 . 2]" 1
180 1 24 ALA HA 1 27 VAL H 3.100 . 4.400 2.901 2.855 2.980 . 0 0 "[ . 1 . 2]" 1
181 1 24 ALA MB 1 25 LEU H 3.600 . 5.400 3.502 3.470 3.554 . 0 0 "[ . 1 . 2]" 1
182 1 24 ALA HA 1 25 LEU H 3.100 . 4.400 3.171 3.108 3.195 . 0 0 "[ . 1 . 2]" 1
183 1 24 ALA MB 1 27 VAL MG2 4.300 . 6.800 3.260 3.179 3.363 . 0 0 "[ . 1 . 2]" 1
184 1 24 ALA MB 1 26 PRO HD3 3.800 . 5.800 4.938 4.933 4.944 . 0 0 "[ . 1 . 2]" 1
185 1 24 ALA MB 1 28 VAL HB 3.800 . 5.800 3.711 2.981 4.254 . 0 0 "[ . 1 . 2]" 1
186 1 24 ALA MB 1 28 VAL MG2 4.300 . 6.800 2.877 2.055 4.030 . 0 0 "[ . 1 . 2]" 1
187 1 24 ALA MB 1 28 VAL MG1 4.300 . 6.800 4.206 3.845 4.461 . 0 0 "[ . 1 . 2]" 1
188 1 24 ALA MB 1 27 VAL MG1 4.300 . 6.800 2.761 2.654 2.907 . 0 0 "[ . 1 . 2]" 1
189 1 24 ALA MB 1 26 PRO HD2 3.800 . 5.800 3.862 3.717 3.894 . 0 0 "[ . 1 . 2]" 1
190 1 24 ALA MB 1 27 VAL HA 3.800 . 5.800 4.697 4.653 4.733 . 0 0 "[ . 1 . 2]" 1
191 1 24 ALA HA 1 27 VAL MG2 3.600 . 5.400 2.720 2.567 2.958 . 0 0 "[ . 1 . 2]" 1
192 1 24 ALA HA 1 27 VAL MG1 3.200 . 4.600 3.903 3.888 3.913 . 0 0 "[ . 1 . 2]" 1
193 1 24 ALA HA 1 26 PRO HD3 3.300 . 4.800 4.071 3.947 4.107 . 0 0 "[ . 1 . 2]" 1
194 1 24 ALA HA 1 26 PRO HD2 3.300 . 4.800 2.491 2.324 2.536 . 0 0 "[ . 1 . 2]" 1
195 1 24 ALA HA 1 27 VAL HB 3.100 . 4.400 2.390 2.362 2.421 . 0 0 "[ . 1 . 2]" 1
196 1 24 ALA HA 1 27 VAL QG 4.450 . 7.100 2.670 2.534 2.874 . 0 0 "[ . 1 . 2]" 1
197 1 25 LEU HA 1 28 VAL HB 2.700 . 3.600 2.648 2.276 3.189 . 0 0 "[ . 1 . 2]" 1
198 1 25 LEU HA 1 28 VAL H 2.700 . 3.600 3.021 2.965 3.066 . 0 0 "[ . 1 . 2]" 1
199 1 25 LEU HB3 1 26 PRO HD2 3.100 . 4.400 3.509 3.336 4.420 0.020 18 0 "[ . 1 . 2]" 1
200 1 25 LEU HB3 1 26 PRO HD3 3.100 . 4.400 2.115 1.820 3.691 . 0 0 "[ . 1 . 2]" 1
201 1 25 LEU HB2 1 26 PRO HD2 3.100 . 4.400 4.401 4.357 4.549 0.149 20 0 "[ . 1 . 2]" 1
202 1 25 LEU HB2 1 26 PRO HD3 3.100 . 4.400 3.347 3.275 3.630 . 0 0 "[ . 1 . 2]" 1
203 1 25 LEU H 1 26 PRO HD2 2.700 . 3.600 2.320 2.140 2.376 . 0 0 "[ . 1 . 2]" 1
204 1 25 LEU H 1 26 PRO HD3 2.700 . 3.600 2.269 2.231 2.296 . 0 0 "[ . 1 . 2]" 1
205 1 25 LEU H 1 27 VAL H 3.300 . 4.800 3.747 3.692 3.770 . 0 0 "[ . 1 . 2]" 1
206 1 25 LEU H 1 26 PRO HG2 3.300 . 4.800 4.350 4.310 4.386 . 0 0 "[ . 1 . 2]" 1
207 1 25 LEU H 1 26 PRO HG3 3.300 . 4.800 4.468 4.305 4.526 . 0 0 "[ . 1 . 2]" 1
208 1 25 LEU H 1 28 VAL HB 3.300 . 4.800 4.774 4.709 4.823 0.023 12 0 "[ . 1 . 2]" 1
209 1 25 LEU MD2 1 26 PRO HD2 3.600 . 5.400 4.145 4.007 4.490 . 0 0 "[ . 1 . 2]" 1
210 1 25 LEU MD2 1 26 PRO HD3 3.600 . 5.400 2.955 2.796 3.291 . 0 0 "[ . 1 . 2]" 1
211 1 25 LEU HA 1 28 VAL QG 4.450 . 7.100 2.405 1.821 2.969 . 0 0 "[ . 1 . 2]" 1
212 1 25 LEU HA 1 28 VAL MG1 3.200 . 4.600 3.027 1.823 3.848 . 0 0 "[ . 1 . 2]" 1
213 1 25 LEU HB3 1 29 VAL MG1 3.200 . 4.600 3.765 3.738 3.877 . 0 0 "[ . 1 . 2]" 1
214 1 25 LEU HB2 1 29 VAL MG1 3.200 . 4.600 3.704 2.590 3.904 . 0 0 "[ . 1 . 2]" 1
215 1 25 LEU HA 1 26 PRO HD2 2.700 . 3.600 3.863 3.715 3.894 0.294 4 0 "[ . 1 . 2]" 1
216 1 25 LEU HA 1 26 PRO HD3 2.700 . 3.600 3.691 3.662 3.831 0.231 18 0 "[ . 1 . 2]" 1
217 1 26 PRO HA 1 29 VAL H 3.300 . 4.800 3.615 3.540 3.682 . 0 0 "[ . 1 . 2]" 1
218 1 26 PRO HA 1 27 VAL H 2.700 . 3.600 3.439 3.369 3.462 . 0 0 "[ . 1 . 2]" 1
219 1 26 PRO HG2 1 27 VAL H 3.300 . 4.800 3.689 3.112 3.855 . 0 0 "[ . 1 . 2]" 1
220 1 26 PRO HG3 1 27 VAL H 3.300 . 4.800 4.393 4.235 4.454 . 0 0 "[ . 1 . 2]" 1
221 1 26 PRO HD3 1 27 VAL H 3.300 . 4.800 3.570 3.515 3.586 . 0 0 "[ . 1 . 2]" 1
222 1 26 PRO HD2 1 27 VAL H 3.300 . 4.800 2.273 2.228 2.319 . 0 0 "[ . 1 . 2]" 1
223 1 26 PRO HD3 1 28 VAL H 3.300 . 4.800 4.785 4.760 4.824 0.024 5 0 "[ . 1 . 2]" 1
224 1 26 PRO HA 1 29 VAL MG2 3.600 . 5.400 1.863 1.831 1.927 . 0 0 "[ . 1 . 2]" 1
225 1 26 PRO HA 1 29 VAL MG1 3.600 . 5.400 3.354 3.280 3.574 . 0 0 "[ . 1 . 2]" 1
226 1 26 PRO HA 1 29 VAL HB 3.300 . 4.800 4.569 4.527 4.680 . 0 0 "[ . 1 . 2]" 1
227 1 26 PRO HA 1 30 GLY H 3.100 . 4.400 3.544 3.395 3.611 . 0 0 "[ . 1 . 2]" 1
228 1 27 VAL H 1 29 VAL H 3.300 . 4.800 3.557 3.426 3.627 . 0 0 "[ . 1 . 2]" 1
229 1 27 VAL H 1 28 VAL H 2.300 . 2.800 2.167 1.998 2.231 . 0 0 "[ . 1 . 2]" 1
230 1 27 VAL HB 1 28 VAL H 2.700 . 3.600 3.253 3.143 3.362 . 0 0 "[ . 1 . 2]" 1
231 1 27 VAL H 1 28 VAL HB 3.300 . 4.800 4.346 4.149 4.467 . 0 0 "[ . 1 . 2]" 1
232 1 27 VAL HA 1 28 VAL H 2.700 . 3.600 3.371 3.328 3.414 . 0 0 "[ . 1 . 2]" 1
233 1 27 VAL HA 1 31 ILE MD 3.600 . 5.400 3.727 3.628 3.818 . 0 0 "[ . 1 . 2]" 1
234 1 27 VAL HB 1 31 ILE MD 3.800 . 5.800 4.786 4.770 4.800 . 0 0 "[ . 1 . 2]" 1
235 1 27 VAL HA 1 31 ILE H 3.300 . 4.800 4.898 4.878 4.914 0.114 6 0 "[ . 1 . 2]" 1
236 1 27 VAL HA 1 30 GLY H 2.700 . 3.600 3.674 3.657 3.707 0.107 18 0 "[ . 1 . 2]" 1
237 1 28 VAL H 1 29 VAL H 2.300 . 2.800 1.962 1.899 2.026 . 0 0 "[ . 1 . 2]" 1
238 1 28 VAL HA 1 31 ILE HB 3.100 . 4.400 4.432 4.412 4.445 0.045 12 0 "[ . 1 . 2]" 1
239 1 28 VAL HA 1 31 ILE HG13 3.100 . 4.400 4.357 4.292 4.407 0.007 3 0 "[ . 1 . 2]" 1
240 1 28 VAL HA 1 31 ILE MD 3.200 . 4.600 1.904 1.852 1.932 . 0 0 "[ . 1 . 2]" 1
241 1 29 VAL H 1 30 GLY H 2.300 . 2.800 2.364 2.344 2.376 . 0 0 "[ . 1 . 2]" 1
242 1 29 VAL HA 1 32 LYS HE2 3.300 . 4.800 4.364 3.353 4.802 0.002 7 0 "[ . 1 . 2]" 1
243 1 29 VAL HA 1 32 LYS HE3 3.300 . 4.800 4.261 3.227 4.801 0.001 2 0 "[ . 1 . 2]" 1
244 1 29 VAL HA 1 32 LYS HG3 3.100 . 4.400 4.187 4.002 4.402 0.002 7 0 "[ . 1 . 2]" 1
245 1 29 VAL HA 1 32 LYS HB2 2.700 . 3.600 2.282 2.171 2.425 . 0 0 "[ . 1 . 2]" 1
246 1 29 VAL MG2 1 33 ALA MB 4.100 . 6.400 3.003 2.927 3.100 . 0 0 "[ . 1 . 2]" 1
247 1 29 VAL MG1 1 33 ALA MB 4.100 . 6.400 4.347 4.305 4.402 . 0 0 "[ . 1 . 2]" 1
248 1 29 VAL HA 1 32 LYS HB3 2.700 . 3.600 3.487 3.008 3.603 0.003 13 0 "[ . 1 . 2]" 1
249 1 29 VAL HA 1 33 ALA H 2.700 . 3.600 3.646 3.632 3.659 0.059 12 0 "[ . 1 . 2]" 1
250 1 29 VAL HA 1 32 LYS H 2.700 . 3.600 2.874 2.842 2.907 . 0 0 "[ . 1 . 2]" 1
251 1 29 VAL HA 1 31 ILE H 2.700 . 3.600 3.706 3.690 3.719 0.119 12 0 "[ . 1 . 2]" 1
252 1 29 VAL QG 1 30 GLY H 3.800 . 5.800 1.833 1.810 1.847 . 0 0 "[ . 1 . 2]" 1
253 1 29 VAL HB 1 30 GLY H 2.700 . 3.600 3.723 3.707 3.753 0.153 20 0 "[ . 1 . 2]" 1
254 1 29 VAL HA 1 30 GLY H 2.700 . 3.600 3.516 3.506 3.521 . 0 0 "[ . 1 . 2]" 1
255 1 30 GLY H 1 32 LYS H 3.300 . 4.800 4.222 4.102 4.295 . 0 0 "[ . 1 . 2]" 1
256 1 30 GLY HA3 1 33 ALA MB 3.600 . 5.400 3.948 3.798 4.109 . 0 0 "[ . 1 . 2]" 1
257 1 30 GLY HA2 1 33 ALA MB 3.600 . 5.400 2.460 2.274 2.678 . 0 0 "[ . 1 . 2]" 1
258 1 30 GLY HA3 1 33 ALA H 3.100 . 4.400 4.518 4.507 4.536 0.136 3 0 "[ . 1 . 2]" 1
259 1 30 GLY HA2 1 33 ALA H 3.100 . 4.400 3.461 3.395 3.485 . 0 0 "[ . 1 . 2]" 1
260 1 30 GLY H 1 31 ILE H 2.300 . 2.800 2.837 2.829 2.842 0.042 16 0 "[ . 1 . 2]" 1
261 1 30 GLY QA 1 31 ILE H 3.550 . 5.300 2.795 2.791 2.809 . 0 0 "[ . 1 . 2]" 1
262 1 31 ILE HA 1 34 ILE HG12 3.100 . 4.400 2.097 1.790 2.164 0.010 12 0 "[ . 1 . 2]" 1
263 1 31 ILE HA 1 34 ILE H 3.100 . 4.400 3.317 3.287 3.461 . 0 0 "[ . 1 . 2]" 1
264 1 31 ILE HA 1 34 ILE HB 3.100 . 4.400 4.522 4.514 4.541 0.141 14 0 "[ . 1 . 2]" 1
265 1 31 ILE HA 1 34 ILE MD 3.600 . 5.400 2.661 1.947 3.228 . 0 0 "[ . 1 . 2]" 1
266 1 31 ILE HA 1 34 ILE MG 3.600 . 5.400 3.433 2.699 3.536 . 0 0 "[ . 1 . 2]" 1
267 1 31 ILE HA 1 34 ILE HG13 3.100 . 4.400 2.069 1.941 3.028 . 0 0 "[ . 1 . 2]" 1
268 1 31 ILE MD 1 33 ALA H 3.800 . 5.800 4.725 4.721 4.739 . 0 0 "[ . 1 . 2]" 1
269 1 31 ILE MD 1 32 LYS H 3.200 . 4.600 3.089 3.052 3.120 . 0 0 "[ . 1 . 2]" 1
270 1 31 ILE QG 1 32 LYS H 3.550 . 5.300 3.964 3.925 3.997 . 0 0 "[ . 1 . 2]" 1
271 1 31 ILE HA 1 32 LYS H 3.100 . 4.400 3.513 3.466 3.529 . 0 0 "[ . 1 . 2]" 1
272 1 32 LYS HA 1 34 ILE H 3.300 . 4.800 4.092 4.021 4.150 . 0 0 "[ . 1 . 2]" 1
273 1 32 LYS H 1 34 ILE H 3.300 . 4.800 3.852 3.795 3.915 . 0 0 "[ . 1 . 2]" 1
274 1 32 LYS QG 1 33 ALA H 3.750 . 5.700 4.558 4.535 4.622 . 0 0 "[ . 1 . 2]" 1
275 1 32 LYS HB2 1 33 ALA H 2.700 . 3.600 3.318 3.266 3.549 . 0 0 "[ . 1 . 2]" 1
276 1 32 LYS HB3 1 33 ALA H 2.700 . 3.600 3.549 3.323 3.605 0.005 14 0 "[ . 1 . 2]" 1
277 1 32 LYS HA 1 36 LYS H 2.700 . 3.600 3.277 2.596 3.629 0.029 16 0 "[ . 1 . 2]" 1
278 1 32 LYS HA 1 33 ALA H 2.700 . 3.600 3.437 3.434 3.449 . 0 0 "[ . 1 . 2]" 1
279 1 33 ALA HA 1 35 GLY H 3.300 . 4.800 4.833 4.810 4.865 0.065 4 0 "[ . 1 . 2]" 1
280 1 33 ALA MB 1 36 LYS H 3.800 . 5.800 4.706 4.602 4.860 . 0 0 "[ . 1 . 2]" 1
281 1 33 ALA MB 1 34 ILE MG 4.100 . 6.400 2.949 2.762 3.749 . 0 0 "[ . 1 . 2]" 1
282 1 33 ALA MB 1 34 ILE H 2.800 . 3.800 2.919 2.816 3.036 . 0 0 "[ . 1 . 2]" 1
283 1 33 ALA HA 1 34 ILE H 2.700 . 3.600 3.451 3.424 3.474 . 0 0 "[ . 1 . 2]" 1
284 1 33 ALA H 1 34 ILE H 2.300 . 2.800 2.285 2.269 2.363 . 0 0 "[ . 1 . 2]" 1
285 1 34 ILE MD 1 36 LYS H 3.800 . 5.800 3.958 3.383 4.908 . 0 0 "[ . 1 . 2]" 1
286 1 34 ILE MG 1 36 LYS H 3.800 . 5.800 4.904 4.881 4.997 . 0 0 "[ . 1 . 2]" 1
287 1 34 ILE HA 1 36 LYS H 3.100 . 4.400 4.091 3.801 4.562 0.162 12 0 "[ . 1 . 2]" 1
288 1 34 ILE MD 1 35 GLY H 3.800 . 5.800 2.240 1.979 3.526 . 0 0 "[ . 1 . 2]" 1
289 1 34 ILE MG 1 35 GLY H 3.200 . 4.600 3.825 3.787 3.852 . 0 0 "[ . 1 . 2]" 1
290 1 34 ILE HG13 1 35 GLY H 3.100 . 4.400 1.877 1.845 1.895 . 0 0 "[ . 1 . 2]" 1
291 1 34 ILE HG12 1 35 GLY H 3.100 . 4.400 3.425 2.357 3.504 . 0 0 "[ . 1 . 2]" 1
292 1 34 ILE HB 1 35 GLY H 2.700 . 3.600 3.566 2.999 3.624 0.024 4 0 "[ . 1 . 2]" 1
293 1 34 ILE HA 1 35 GLY H 2.700 . 3.600 3.528 3.515 3.538 . 0 0 "[ . 1 . 2]" 1
294 1 34 ILE H 1 35 GLY H 2.300 . 2.800 2.308 2.208 2.883 0.083 12 0 "[ . 1 . 2]" 1
295 1 35 GLY HA3 1 36 LYS H 2.700 . 3.600 3.270 3.225 3.335 . 0 0 "[ . 1 . 2]" 1
296 1 35 GLY HA2 1 36 LYS H 2.700 . 3.600 3.275 3.182 3.320 . 0 0 "[ . 1 . 2]" 1
297 1 35 GLY H 1 36 LYS H 2.300 . 2.800 2.190 1.829 2.413 . 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 63
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 173.361
_Distance_constraint_stats_list.Viol_max 0.439
_Distance_constraint_stats_list.Viol_rms 0.0379
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0069
_Distance_constraint_stats_list.Viol_average_violations_only 0.1635
_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 3 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LEU 1.320 0.252 17 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 3.334 0.210 19 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 1.748 0.292 19 0 "[ . 1 . 2]"
1 22 GLU 0.605 0.210 3 0 "[ . 1 . 2]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LYS 1.661 0.439 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 LEU H 1 3 LEU MD1 3.600 . 5.400 3.613 1.886 4.200 . 0 0 "[ . 1 . 2]" 2
2 1 3 LEU H 1 3 LEU QB 3.550 . 5.300 2.506 2.235 2.753 . 0 0 "[ . 1 . 2]" 2
3 1 3 LEU H 1 3 LEU MD2 3.600 . 5.400 2.868 1.906 4.042 . 0 0 "[ . 1 . 2]" 2
4 1 5 LYS H 1 5 LYS QB 3.550 . 5.300 2.133 2.115 2.152 . 0 0 "[ . 1 . 2]" 2
5 1 5 LYS H 1 5 LYS QG 3.550 . 5.300 3.878 3.743 4.018 . 0 0 "[ . 1 . 2]" 2
6 1 5 LYS H 1 5 LYS QD 3.550 . 5.300 4.178 3.651 4.613 . 0 0 "[ . 1 . 2]" 2
7 1 6 LEU H 1 6 LEU HG 3.100 . 4.400 4.375 2.746 4.652 0.252 17 0 "[ . 1 . 2]" 2
8 1 6 LEU H 1 6 LEU MD1 3.600 . 5.400 4.142 4.058 4.217 . 0 0 "[ . 1 . 2]" 2
9 1 6 LEU H 1 6 LEU MD2 3.600 . 5.400 4.127 3.107 4.279 . 0 0 "[ . 1 . 2]" 2
10 1 6 LEU H 1 6 LEU QB 3.550 . 5.300 2.260 2.240 2.344 . 0 0 "[ . 1 . 2]" 2
11 1 8 LYS H 1 8 LYS QB 3.550 . 5.300 2.221 2.064 2.344 . 0 0 "[ . 1 . 2]" 2
12 1 9 LYS H 1 9 LYS HG2 3.100 . 4.400 4.224 2.391 4.610 0.210 19 0 "[ . 1 . 2]" 2
13 1 9 LYS H 1 9 LYS HG3 3.100 . 4.400 4.321 3.574 4.602 0.202 20 0 "[ . 1 . 2]" 2
14 1 9 LYS H 1 9 LYS HB2 2.700 . 3.600 2.546 2.074 3.573 . 0 0 "[ . 1 . 2]" 2
15 1 9 LYS H 1 9 LYS HB3 2.700 . 3.600 2.647 2.386 3.551 . 0 0 "[ . 1 . 2]" 2
16 1 10 LEU H 1 10 LEU HB2 3.100 . 4.400 2.339 2.186 3.572 . 0 0 "[ . 1 . 2]" 2
17 1 10 LEU H 1 10 LEU HB3 3.100 . 4.400 2.761 2.393 2.902 . 0 0 "[ . 1 . 2]" 2
18 1 10 LEU H 1 10 LEU QD 4.250 . 6.700 3.680 3.026 3.765 . 0 0 "[ . 1 . 2]" 2
19 1 11 GLU H 1 11 GLU QG 3.550 . 5.300 3.136 2.763 3.755 . 0 0 "[ . 1 . 2]" 2
20 1 11 GLU H 1 11 GLU QB 3.150 . 4.500 2.108 2.035 2.192 . 0 0 "[ . 1 . 2]" 2
21 1 15 LYS H 1 15 LYS QB 3.550 . 5.300 2.581 2.212 2.802 . 0 0 "[ . 1 . 2]" 2
22 1 15 LYS H 1 15 LYS QG 3.550 . 5.300 2.431 1.921 4.010 . 0 0 "[ . 1 . 2]" 2
23 1 15 LYS H 1 15 LYS QD 3.550 . 5.300 4.069 3.850 4.398 . 0 0 "[ . 1 . 2]" 2
24 1 16 ARG H 1 16 ARG HB2 3.100 . 4.400 3.189 2.790 3.640 . 0 0 "[ . 1 . 2]" 2
25 1 16 ARG H 1 16 ARG HB3 3.100 . 4.400 2.436 2.219 2.756 . 0 0 "[ . 1 . 2]" 2
26 1 17 VAL H 1 17 VAL MG2 3.600 . 5.400 2.043 1.911 2.441 . 0 0 "[ . 1 . 2]" 2
27 1 17 VAL H 1 17 VAL MG1 3.600 . 5.400 3.758 3.735 3.781 . 0 0 "[ . 1 . 2]" 2
28 1 17 VAL H 1 17 VAL HB 3.100 . 4.400 2.616 2.479 2.715 . 0 0 "[ . 1 . 2]" 2
29 1 18 PHE H 1 18 PHE HB2 2.700 . 3.600 3.461 3.350 3.516 . 0 0 "[ . 1 . 2]" 2
30 1 18 PHE H 1 18 PHE HB3 2.700 . 3.600 2.158 2.068 2.221 . 0 0 "[ . 1 . 2]" 2
31 1 18 PHE HB2 1 18 PHE QE 4.350 . 6.900 4.390 4.360 4.450 . 0 0 "[ . 1 . 2]" 2
32 1 18 PHE HB3 1 18 PHE QE 4.350 . 6.900 4.441 4.367 4.484 . 0 0 "[ . 1 . 2]" 2
33 1 19 LYS H 1 19 LYS HG3 3.100 . 4.400 3.676 2.118 4.295 . 0 0 "[ . 1 . 2]" 2
34 1 19 LYS H 1 19 LYS HG2 3.100 . 4.400 4.305 3.239 4.692 0.292 19 0 "[ . 1 . 2]" 2
35 1 19 LYS H 1 19 LYS QB 3.550 . 5.300 2.131 2.079 2.493 . 0 0 "[ . 1 . 2]" 2
36 1 22 GLU H 1 22 GLU HG2 3.100 . 4.400 3.495 2.963 4.610 0.210 3 0 "[ . 1 . 2]" 2
37 1 22 GLU H 1 22 GLU HG3 3.100 . 4.400 3.221 2.359 4.544 0.144 6 0 "[ . 1 . 2]" 2
38 1 22 GLU H 1 22 GLU QB 3.150 . 4.500 2.253 2.066 2.411 . 0 0 "[ . 1 . 2]" 2
39 1 23 LYS H 1 23 LYS QB 3.550 . 5.300 2.185 2.045 2.578 . 0 0 "[ . 1 . 2]" 2
40 1 24 ALA H 1 24 ALA MB 3.200 . 4.600 2.327 2.212 2.464 . 0 0 "[ . 1 . 2]" 2
41 1 25 LEU H 1 25 LEU HB3 3.100 . 4.400 2.545 2.481 2.763 . 0 0 "[ . 1 . 2]" 2
42 1 25 LEU H 1 25 LEU HB2 3.100 . 4.400 2.770 2.595 3.633 . 0 0 "[ . 1 . 2]" 2
43 1 25 LEU H 1 25 LEU QD 4.200 . 6.600 3.629 3.051 3.750 . 0 0 "[ . 1 . 2]" 2
44 1 27 VAL H 1 27 VAL MG2 3.600 . 5.400 2.650 2.519 2.836 . 0 0 "[ . 1 . 2]" 2
45 1 27 VAL H 1 27 VAL MG1 3.600 . 5.400 3.737 3.715 3.758 . 0 0 "[ . 1 . 2]" 2
46 1 27 VAL H 1 27 VAL HB 3.100 . 4.400 2.402 2.366 2.456 . 0 0 "[ . 1 . 2]" 2
47 1 28 VAL H 1 28 VAL MG2 3.600 . 5.400 3.112 2.557 3.843 . 0 0 "[ . 1 . 2]" 2
48 1 28 VAL H 1 28 VAL MG1 3.600 . 5.400 3.241 2.383 3.819 . 0 0 "[ . 1 . 2]" 2
49 1 28 VAL H 1 28 VAL HB 3.100 . 4.400 2.570 2.507 2.651 . 0 0 "[ . 1 . 2]" 2
50 1 29 VAL H 1 29 VAL MG2 3.600 . 5.400 2.065 2.030 2.086 . 0 0 "[ . 1 . 2]" 2
51 1 29 VAL H 1 29 VAL HB 3.100 . 4.400 3.635 3.627 3.644 . 0 0 "[ . 1 . 2]" 2
52 1 29 VAL H 1 29 VAL MG1 3.600 . 5.400 2.307 2.294 2.319 . 0 0 "[ . 1 . 2]" 2
53 1 31 ILE H 1 31 ILE QG 3.550 . 5.300 2.333 2.298 2.371 . 0 0 "[ . 1 . 2]" 2
54 1 31 ILE H 1 31 ILE MD 3.600 . 5.400 1.921 1.894 1.937 . 0 0 "[ . 1 . 2]" 2
55 1 34 ILE H 1 34 ILE MD 3.600 . 5.400 3.464 3.415 3.568 . 0 0 "[ . 1 . 2]" 2
56 1 34 ILE H 1 34 ILE MG 3.600 . 5.400 2.502 2.460 2.615 . 0 0 "[ . 1 . 2]" 2
57 1 34 ILE H 1 34 ILE HG13 3.100 . 4.400 1.940 1.838 3.034 . 0 0 "[ . 1 . 2]" 2
58 1 34 ILE H 1 34 ILE HG12 3.100 . 4.400 3.163 1.907 3.278 . 0 0 "[ . 1 . 2]" 2
59 1 34 ILE H 1 34 ILE HB 3.100 . 4.400 3.661 3.589 3.677 . 0 0 "[ . 1 . 2]" 2
60 1 36 LYS H 1 36 LYS HG3 3.300 . 4.800 4.055 2.835 4.943 0.143 6 0 "[ . 1 . 2]" 2
61 1 36 LYS H 1 36 LYS HG2 3.300 . 4.800 4.273 2.802 5.239 0.439 13 0 "[ . 1 . 2]" 2
62 1 36 LYS H 1 36 LYS HB3 3.100 . 4.400 3.843 3.154 4.094 . 0 0 "[ . 1 . 2]" 2
63 1 36 LYS H 1 36 LYS HB2 3.100 . 4.400 3.132 2.353 3.578 . 0 0 "[ . 1 . 2]" 2
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