NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602376 |
2n7r   |
25818 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n7r
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 258
_Distance_constraint_stats_list.Viol_count 622
_Distance_constraint_stats_list.Viol_total 1891.689
_Distance_constraint_stats_list.Viol_max 0.645
_Distance_constraint_stats_list.Viol_rms 0.0663
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0183
_Distance_constraint_stats_list.Viol_average_violations_only 0.1521
_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 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.126 0.048 9 0 "[ . 1 . 2]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 0.039 0.039 12 0 "[ . 1 . 2]"
1 14 GLU 0.126 0.048 9 0 "[ . 1 . 2]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.208 0.065 7 0 "[ . 1 . 2]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLY 7.662 0.472 19 0 "[ . 1 . 2]"
1 22 PHE 6.809 0.386 7 0 "[ . 1 . 2]"
1 23 GLY 10.509 0.472 19 0 "[ . 1 . 2]"
1 24 ILE 13.035 0.441 14 0 "[ . 1 . 2]"
1 25 LEU 10.953 0.441 14 0 "[ . 1 . 2]"
1 26 ILE 0.602 0.070 9 0 "[ . 1 . 2]"
1 27 PHE 1.596 0.135 10 0 "[ . 1 . 2]"
1 28 SER 3.374 0.206 19 0 "[ . 1 . 2]"
1 29 LEU 14.946 0.336 15 0 "[ . 1 . 2]"
1 30 ILE 5.089 0.206 19 0 "[ . 1 . 2]"
1 31 VAL 3.205 0.178 4 0 "[ . 1 . 2]"
1 32 THR 0.071 0.027 14 0 "[ . 1 . 2]"
1 33 TYR 4.273 0.178 4 0 "[ . 1 . 2]"
1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ILE 2.056 0.213 4 0 "[ . 1 . 2]"
1 36 ASN 0.562 0.213 4 0 "[ . 1 . 2]"
1 37 ALA 2.433 0.150 16 0 "[ . 1 . 2]"
1 38 LYS 2.033 0.123 13 0 "[ . 1 . 2]"
1 39 ALA 3.698 0.284 7 0 "[ . 1 . 2]"
1 40 ASP 7.887 0.344 17 0 "[ . 1 . 2]"
1 41 VAL 4.332 0.344 17 0 "[ . 1 . 2]"
1 42 LEU 16.182 0.645 10 5 "[ .*- + * . * 2]"
1 43 PHE 25.351 0.645 10 5 "[ .*- + * . * 2]"
1 44 ILE 16.265 0.388 20 0 "[ . 1 . 2]"
1 45 ALA 6.950 0.355 16 0 "[ . 1 . 2]"
1 46 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ARG 0.310 0.118 7 0 "[ . 1 . 2]"
1 48 GLU 0.892 0.162 5 0 "[ . 1 . 2]"
1 51 ALA 0.052 0.052 4 0 "[ . 1 . 2]"
1 52 VAL 0.052 0.052 4 0 "[ . 1 . 2]"
1 53 SER 0.029 0.023 18 0 "[ . 1 . 2]"
1 54 TYR 0.029 0.023 18 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 10 SER HA 1 13 LEU H 3.200 . 4.600 3.491 3.058 3.747 . 0 0 "[ . 1 . 2]" 1
2 1 11 LYS H 1 14 GLU H 3.305 . 4.810 4.757 4.654 4.858 0.048 9 0 "[ . 1 . 2]" 1
3 1 11 LYS HA 1 14 GLU H 3.115 . 4.430 3.508 3.350 3.664 . 0 0 "[ . 1 . 2]" 1
4 1 11 LYS HA 1 15 LEU H 3.230 . 4.660 4.101 3.866 4.373 . 0 0 "[ . 1 . 2]" 1
5 1 11 LYS QB 1 12 GLU H 3.095 . 4.390 2.689 2.396 3.535 . 0 0 "[ . 1 . 2]" 1
6 1 12 GLU H 1 12 GLU QB 2.935 . 4.070 2.351 2.046 2.875 . 0 0 "[ . 1 . 2]" 1
7 1 12 GLU H 1 13 LEU H 3.135 . 4.470 2.749 2.588 2.883 . 0 0 "[ . 1 . 2]" 1
8 1 12 GLU HA 1 15 LEU H 3.155 . 4.510 3.588 3.333 3.858 . 0 0 "[ . 1 . 2]" 1
9 1 12 GLU QB 1 13 LEU H 2.845 . 3.890 2.492 2.238 3.365 . 0 0 "[ . 1 . 2]" 1
10 1 13 LEU H 1 13 LEU HB2 2.860 . 3.920 2.376 2.282 2.551 . 0 0 "[ . 1 . 2]" 1
11 1 13 LEU H 1 13 LEU QB 2.555 . 3.310 2.343 2.256 2.499 . 0 0 "[ . 1 . 2]" 1
12 1 13 LEU H 1 13 LEU HB3 2.860 . 3.920 3.572 3.552 3.590 . 0 0 "[ . 1 . 2]" 1
13 1 13 LEU H 1 13 LEU QD 2.815 . 3.830 2.832 1.761 3.000 0.039 12 0 "[ . 1 . 2]" 1
14 1 13 LEU H 1 14 GLU H 3.070 . 4.340 2.677 2.600 2.771 . 0 0 "[ . 1 . 2]" 1
15 1 14 GLU H 1 15 LEU H 3.100 . 4.400 2.706 2.525 2.808 . 0 0 "[ . 1 . 2]" 1
16 1 15 LEU H 1 15 LEU HB2 2.960 . 4.120 2.189 2.066 2.519 . 0 0 "[ . 1 . 2]" 1
17 1 15 LEU H 1 15 LEU QB 2.705 . 3.610 2.124 2.042 2.286 . 0 0 "[ . 1 . 2]" 1
18 1 15 LEU H 1 15 LEU HB3 2.960 . 4.120 3.142 2.546 3.557 . 0 0 "[ . 1 . 2]" 1
19 1 15 LEU H 1 15 LEU QD 3.030 . 4.260 3.110 2.140 3.732 . 0 0 "[ . 1 . 2]" 1
20 1 15 LEU H 1 16 ILE H 3.650 . 5.500 2.728 2.658 2.801 . 0 0 "[ . 1 . 2]" 1
21 1 17 THR H 1 18 LEU H 3.245 . 4.690 2.720 2.620 2.862 . 0 0 "[ . 1 . 2]" 1
22 1 18 LEU H 1 19 THR H 2.635 . 3.470 2.724 2.624 2.818 . 0 0 "[ . 1 . 2]" 1
23 1 18 LEU HA 1 21 GLY H 3.240 . 4.680 3.478 3.354 3.616 . 0 0 "[ . 1 . 2]" 1
24 1 18 LEU HA 1 22 PHE H 3.030 . 4.260 4.136 3.846 4.325 0.065 7 0 "[ . 1 . 2]" 1
25 1 18 LEU QB 1 19 THR H 2.860 . 3.920 2.628 2.432 2.793 . 0 0 "[ . 1 . 2]" 1
26 1 18 LEU HB2 1 19 THR H 3.155 . 4.510 3.181 2.637 3.770 . 0 0 "[ . 1 . 2]" 1
27 1 18 LEU HB3 1 19 THR H 3.155 . 4.510 2.918 2.465 3.618 . 0 0 "[ . 1 . 2]" 1
28 1 19 THR H 1 19 THR HB 2.885 . 3.970 2.488 2.365 2.628 . 0 0 "[ . 1 . 2]" 1
29 1 19 THR H 1 19 THR MG 3.025 . 4.250 3.740 3.720 3.748 . 0 0 "[ . 1 . 2]" 1
30 1 19 THR H 1 20 VAL H 3.135 . 4.470 2.730 2.619 2.827 . 0 0 "[ . 1 . 2]" 1
31 1 19 THR H 1 21 GLY H 3.335 . 4.870 3.951 3.835 4.082 . 0 0 "[ . 1 . 2]" 1
32 1 19 THR HA 1 22 PHE H 2.925 . 4.050 3.525 3.401 3.652 . 0 0 "[ . 1 . 2]" 1
33 1 20 VAL H 1 21 GLY H 3.175 . 4.550 2.632 2.499 2.720 . 0 0 "[ . 1 . 2]" 1
34 1 20 VAL H 1 22 PHE H 3.480 . 5.160 4.347 4.258 4.515 . 0 0 "[ . 1 . 2]" 1
35 1 20 VAL HA 1 23 GLY H 2.745 . 3.690 3.490 3.384 3.559 . 0 0 "[ . 1 . 2]" 1
36 1 21 GLY H 1 22 PHE H 2.805 . 3.810 2.583 2.514 2.659 . 0 0 "[ . 1 . 2]" 1
37 1 21 GLY H 1 23 GLY H 2.595 . 3.390 3.773 3.695 3.862 0.472 19 0 "[ . 1 . 2]" 1
38 1 21 GLY QA 1 22 PHE H 2.630 . 3.460 2.660 2.602 2.690 . 0 0 "[ . 1 . 2]" 1
39 1 21 GLY QA 1 24 ILE H 3.150 . 4.500 3.450 3.311 3.671 . 0 0 "[ . 1 . 2]" 1
40 1 22 PHE H 1 22 PHE HB2 2.635 . 3.470 2.642 2.541 2.753 . 0 0 "[ . 1 . 2]" 1
41 1 22 PHE H 1 22 PHE QB 2.410 . 3.020 2.264 2.247 2.278 . 0 0 "[ . 1 . 2]" 1
42 1 22 PHE H 1 22 PHE HB3 2.635 . 3.470 2.469 2.383 2.545 . 0 0 "[ . 1 . 2]" 1
43 1 22 PHE H 1 23 GLY H 2.765 . 3.730 2.483 2.398 2.559 . 0 0 "[ . 1 . 2]" 1
44 1 22 PHE H 1 24 ILE H 2.765 . 3.730 4.060 3.990 4.116 0.386 7 0 "[ . 1 . 2]" 1
45 1 22 PHE HA 1 25 LEU H 2.940 . 4.080 3.464 3.399 3.611 . 0 0 "[ . 1 . 2]" 1
46 1 22 PHE QB 1 23 GLY H 2.775 . 3.750 2.772 2.721 2.814 . 0 0 "[ . 1 . 2]" 1
47 1 22 PHE HB2 1 23 GLY H 3.140 . 4.480 4.018 3.946 4.074 . 0 0 "[ . 1 . 2]" 1
48 1 22 PHE HB3 1 23 GLY H 3.140 . 4.480 2.826 2.773 2.869 . 0 0 "[ . 1 . 2]" 1
49 1 23 GLY H 1 24 ILE H 2.275 . 2.750 2.518 2.482 2.554 . 0 0 "[ . 1 . 2]" 1
50 1 23 GLY H 1 25 LEU H 3.325 2.800 3.850 3.991 3.935 4.071 0.221 15 0 "[ . 1 . 2]" 1
51 1 23 GLY QA 1 25 LEU H 2.955 . 4.110 4.017 3.912 4.133 0.023 15 0 "[ . 1 . 2]" 1
52 1 23 GLY QA 1 26 ILE H 3.030 . 4.260 3.503 3.415 3.602 . 0 0 "[ . 1 . 2]" 1
53 1 24 ILE H 1 24 ILE HB 2.685 . 3.570 2.347 2.319 2.388 . 0 0 "[ . 1 . 2]" 1
54 1 24 ILE H 1 24 ILE MD 2.800 . 3.800 3.533 3.210 3.933 0.133 15 0 "[ . 1 . 2]" 1
55 1 24 ILE H 1 24 ILE QG 3.100 . 4.400 2.445 2.370 2.514 . 0 0 "[ . 1 . 2]" 1
56 1 24 ILE H 1 24 ILE MG 2.750 . 3.700 3.720 3.702 3.735 0.035 3 0 "[ . 1 . 2]" 1
57 1 24 ILE H 1 25 LEU H 2.845 . 3.890 2.526 2.473 2.590 . 0 0 "[ . 1 . 2]" 1
58 1 24 ILE H 1 26 ILE H 3.015 . 4.230 4.184 4.095 4.284 0.054 11 0 "[ . 1 . 2]" 1
59 1 24 ILE HA 1 27 PHE H 2.995 . 4.190 3.463 3.331 3.686 . 0 0 "[ . 1 . 2]" 1
60 1 24 ILE HA 1 28 SER H 3.055 . 4.310 4.107 3.932 4.283 . 0 0 "[ . 1 . 2]" 1
61 1 24 ILE HB 1 25 LEU H 2.770 . 3.740 2.729 2.608 2.800 . 0 0 "[ . 1 . 2]" 1
62 1 24 ILE MD 1 25 LEU H 3.070 . 4.340 4.595 4.438 4.781 0.441 14 0 "[ . 1 . 2]" 1
63 1 24 ILE QG 1 25 LEU H 3.100 . 4.400 4.176 4.093 4.222 . 0 0 "[ . 1 . 2]" 1
64 1 25 LEU H 1 25 LEU HB2 2.645 . 3.490 2.162 2.068 2.456 . 0 0 "[ . 1 . 2]" 1
65 1 25 LEU H 1 25 LEU QB 2.425 . 3.050 2.109 2.049 2.263 . 0 0 "[ . 1 . 2]" 1
66 1 25 LEU H 1 25 LEU HB3 2.645 . 3.490 3.155 2.624 3.458 . 0 0 "[ . 1 . 2]" 1
67 1 25 LEU H 1 25 LEU QD 2.935 . 4.070 3.171 2.224 3.722 . 0 0 "[ . 1 . 2]" 1
68 1 25 LEU H 1 26 ILE H 2.785 . 3.770 2.682 2.618 2.779 . 0 0 "[ . 1 . 2]" 1
69 1 25 LEU H 1 27 PHE H 2.935 . 4.070 4.089 4.040 4.147 0.077 10 0 "[ . 1 . 2]" 1
70 1 25 LEU HA 1 27 PHE H 3.070 . 4.340 4.393 4.308 4.475 0.135 10 0 "[ . 1 . 2]" 1
71 1 25 LEU HA 1 28 SER H 2.835 . 3.870 3.509 3.419 3.600 . 0 0 "[ . 1 . 2]" 1
72 1 25 LEU HA 1 29 LEU H 2.865 . 3.930 4.001 3.929 4.069 0.139 20 0 "[ . 1 . 2]" 1
73 1 25 LEU QB 1 26 ILE H 2.655 . 3.510 2.592 2.451 2.701 . 0 0 "[ . 1 . 2]" 1
74 1 25 LEU HB2 1 26 ILE H 3.020 . 4.240 3.236 2.876 3.819 . 0 0 "[ . 1 . 2]" 1
75 1 25 LEU HB3 1 26 ILE H 3.020 . 4.240 2.783 2.507 3.182 . 0 0 "[ . 1 . 2]" 1
76 1 26 ILE H 1 26 ILE HB 2.775 . 3.750 2.420 2.370 2.492 . 0 0 "[ . 1 . 2]" 1
77 1 26 ILE H 1 26 ILE MD 3.025 . 4.250 3.635 3.361 3.843 . 0 0 "[ . 1 . 2]" 1
78 1 26 ILE H 1 26 ILE HG12 2.925 . 4.050 2.741 2.108 3.677 . 0 0 "[ . 1 . 2]" 1
79 1 26 ILE H 1 26 ILE QG 2.645 . 3.490 2.229 2.083 2.361 . 0 0 "[ . 1 . 2]" 1
80 1 26 ILE H 1 26 ILE HG13 2.925 . 4.050 2.942 2.179 3.388 . 0 0 "[ . 1 . 2]" 1
81 1 26 ILE H 1 26 ILE MG 3.015 . 4.230 3.734 3.722 3.748 . 0 0 "[ . 1 . 2]" 1
82 1 26 ILE H 1 27 PHE H 2.835 . 3.870 2.670 2.595 2.765 . 0 0 "[ . 1 . 2]" 1
83 1 26 ILE H 1 28 SER H 3.015 . 4.230 4.241 4.124 4.300 0.070 9 0 "[ . 1 . 2]" 1
84 1 26 ILE HA 1 29 LEU H 3.020 . 4.240 3.499 3.422 3.599 . 0 0 "[ . 1 . 2]" 1
85 1 26 ILE HB 1 27 PHE H 2.740 . 3.680 2.643 2.579 2.705 . 0 0 "[ . 1 . 2]" 1
86 1 26 ILE MD 1 27 PHE H 3.860 2.800 4.920 4.690 4.438 4.842 . 0 0 "[ . 1 . 2]" 1
87 1 26 ILE QG 1 27 PHE H 3.085 . 4.370 4.088 3.992 4.142 . 0 0 "[ . 1 . 2]" 1
88 1 27 PHE H 1 27 PHE QB 2.500 . 3.200 2.127 2.053 2.256 . 0 0 "[ . 1 . 2]" 1
89 1 27 PHE H 1 28 SER H 2.445 . 3.090 2.682 2.617 2.736 . 0 0 "[ . 1 . 2]" 1
90 1 27 PHE H 1 29 LEU H 3.095 . 4.390 4.072 3.958 4.184 . 0 0 "[ . 1 . 2]" 1
91 1 27 PHE HA 1 30 ILE H 2.940 . 4.080 3.615 3.475 3.804 . 0 0 "[ . 1 . 2]" 1
92 1 27 PHE HA 1 31 VAL H 3.315 . 4.830 4.506 4.352 4.604 . 0 0 "[ . 1 . 2]" 1
93 1 27 PHE QB 1 28 SER H 2.675 . 3.550 2.566 2.428 2.733 . 0 0 "[ . 1 . 2]" 1
94 1 28 SER H 1 29 LEU H 2.930 . 4.060 2.653 2.556 2.708 . 0 0 "[ . 1 . 2]" 1
95 1 28 SER H 1 30 ILE H 3.050 . 4.300 4.176 4.126 4.273 . 0 0 "[ . 1 . 2]" 1
96 1 28 SER HA 1 30 ILE H 2.975 . 4.150 4.296 4.257 4.356 0.206 19 0 "[ . 1 . 2]" 1
97 1 28 SER HA 1 31 VAL H 3.400 . 5.000 3.320 3.247 3.393 . 0 0 "[ . 1 . 2]" 1
98 1 28 SER HA 1 32 THR H 3.125 . 4.450 4.008 3.790 4.234 . 0 0 "[ . 1 . 2]" 1
99 1 28 SER QB 1 29 LEU H 3.040 . 4.280 2.869 2.531 3.421 . 0 0 "[ . 1 . 2]" 1
100 1 29 LEU H 1 29 LEU HB2 2.755 . 3.710 2.503 2.409 2.655 . 0 0 "[ . 1 . 2]" 1
101 1 29 LEU H 1 29 LEU QB 2.500 . 3.200 2.229 2.207 2.258 . 0 0 "[ . 1 . 2]" 1
102 1 29 LEU H 1 29 LEU HB3 2.755 . 3.710 2.509 2.419 2.577 . 0 0 "[ . 1 . 2]" 1
103 1 29 LEU H 1 29 LEU QD 2.600 . 3.400 3.686 3.592 3.727 0.327 17 0 "[ . 1 . 2]" 1
104 1 29 LEU H 1 29 LEU HG 2.945 . 4.090 4.346 4.310 4.426 0.336 15 0 "[ . 1 . 2]" 1
105 1 29 LEU H 1 30 ILE H 2.635 . 3.470 2.708 2.599 2.817 . 0 0 "[ . 1 . 2]" 1
106 1 29 LEU H 1 31 VAL H 2.980 . 4.160 4.131 3.973 4.216 0.056 9 0 "[ . 1 . 2]" 1
107 1 29 LEU HA 1 32 THR H 3.240 . 4.680 3.587 3.438 3.694 . 0 0 "[ . 1 . 2]" 1
108 1 29 LEU HA 1 33 TYR H 2.980 . 4.160 4.139 3.948 4.255 0.095 5 0 "[ . 1 . 2]" 1
109 1 29 LEU QB 1 30 ILE H 2.545 . 3.290 2.553 2.442 2.603 . 0 0 "[ . 1 . 2]" 1
110 1 29 LEU HB2 1 30 ILE H 2.790 . 3.780 3.880 3.801 3.958 0.178 13 0 "[ . 1 . 2]" 1
111 1 29 LEU HB3 1 30 ILE H 2.790 . 3.780 2.590 2.472 2.641 . 0 0 "[ . 1 . 2]" 1
112 1 29 LEU QD 1 30 ILE H 2.830 . 3.860 3.228 2.770 3.964 0.104 15 0 "[ . 1 . 2]" 1
113 1 29 LEU HG 1 30 ILE H 3.035 . 4.270 4.071 3.570 4.272 0.002 9 0 "[ . 1 . 2]" 1
114 1 30 ILE H 1 30 ILE HB 2.885 . 3.970 2.414 2.358 2.467 . 0 0 "[ . 1 . 2]" 1
115 1 30 ILE H 1 30 ILE MD 3.160 . 4.520 3.391 3.111 3.835 . 0 0 "[ . 1 . 2]" 1
116 1 30 ILE H 1 30 ILE MG 2.950 . 4.100 3.739 3.719 3.751 . 0 0 "[ . 1 . 2]" 1
117 1 30 ILE H 1 31 VAL H 2.915 . 4.030 2.606 2.542 2.663 . 0 0 "[ . 1 . 2]" 1
118 1 30 ILE H 1 32 THR H 3.445 . 5.090 4.253 4.084 4.415 . 0 0 "[ . 1 . 2]" 1
119 1 30 ILE HA 1 33 TYR H 3.145 . 4.490 3.513 3.410 3.622 . 0 0 "[ . 1 . 2]" 1
120 1 30 ILE HA 1 34 CYS H 3.185 . 4.570 4.149 3.944 4.355 . 0 0 "[ . 1 . 2]" 1
121 1 30 ILE HB 1 31 VAL H 2.825 . 3.850 2.710 2.606 2.869 . 0 0 "[ . 1 . 2]" 1
122 1 31 VAL H 1 31 VAL HB 2.825 . 3.850 2.452 2.365 2.543 . 0 0 "[ . 1 . 2]" 1
123 1 31 VAL H 1 31 VAL MG1 2.755 . 3.710 3.740 3.720 3.756 0.046 20 0 "[ . 1 . 2]" 1
124 1 31 VAL H 1 31 VAL QG 2.505 . 3.210 2.247 2.146 2.367 . 0 0 "[ . 1 . 2]" 1
125 1 31 VAL H 1 31 VAL MG2 2.755 . 3.710 2.265 2.159 2.394 . 0 0 "[ . 1 . 2]" 1
126 1 31 VAL H 1 32 THR H 2.935 . 4.070 2.653 2.551 2.751 . 0 0 "[ . 1 . 2]" 1
127 1 31 VAL H 1 33 TYR H 2.780 . 3.760 3.879 3.810 3.938 0.178 4 0 "[ . 1 . 2]" 1
128 1 31 VAL HB 1 32 THR H 2.900 . 4.000 2.474 2.358 2.625 . 0 0 "[ . 1 . 2]" 1
129 1 31 VAL QG 1 32 THR H 2.725 . 3.650 3.112 2.949 3.250 . 0 0 "[ . 1 . 2]" 1
130 1 31 VAL MG1 1 32 THR H 3.035 . 4.270 3.302 3.056 3.556 . 0 0 "[ . 1 . 2]" 1
131 1 31 VAL MG2 1 32 THR H 3.035 . 4.270 3.828 3.754 3.918 . 0 0 "[ . 1 . 2]" 1
132 1 32 THR H 1 32 THR HB 2.850 . 3.900 2.501 2.400 2.595 . 0 0 "[ . 1 . 2]" 1
133 1 32 THR H 1 32 THR MG 2.945 . 4.090 3.744 3.731 3.749 . 0 0 "[ . 1 . 2]" 1
134 1 32 THR H 1 33 TYR H 3.025 . 4.250 2.613 2.545 2.699 . 0 0 "[ . 1 . 2]" 1
135 1 32 THR H 1 34 CYS H 3.315 . 4.830 4.384 4.226 4.556 . 0 0 "[ . 1 . 2]" 1
136 1 32 THR HB 1 33 TYR H 3.145 . 4.490 2.817 2.748 2.851 . 0 0 "[ . 1 . 2]" 1
137 1 32 THR MG 1 33 TYR H 3.075 . 4.350 3.636 3.525 3.752 . 0 0 "[ . 1 . 2]" 1
138 1 32 THR MG 1 36 ASN HD21 2.910 . 4.020 3.033 2.219 4.047 0.027 14 0 "[ . 1 . 2]" 1
139 1 32 THR MG 1 36 ASN HD22 2.910 . 4.020 2.413 1.775 2.939 0.025 5 0 "[ . 1 . 2]" 1
140 1 33 TYR H 1 33 TYR HB2 2.850 . 3.900 2.599 2.507 2.704 . 0 0 "[ . 1 . 2]" 1
141 1 33 TYR H 1 33 TYR HB3 2.850 . 3.900 2.488 2.393 2.577 . 0 0 "[ . 1 . 2]" 1
142 1 33 TYR H 1 34 CYS H 2.515 . 3.230 2.664 2.540 2.733 . 0 0 "[ . 1 . 2]" 1
143 1 33 TYR H 1 35 ILE H 2.825 . 3.850 3.930 3.887 4.027 0.177 5 0 "[ . 1 . 2]" 1
144 1 33 TYR HA 1 36 ASN H 3.060 . 4.320 3.470 3.333 3.677 . 0 0 "[ . 1 . 2]" 1
145 1 33 TYR HB2 1 34 CYS H 2.955 . 4.110 3.808 3.712 3.905 . 0 0 "[ . 1 . 2]" 1
146 1 33 TYR HB3 1 34 CYS H 2.955 . 4.110 2.437 2.343 2.578 . 0 0 "[ . 1 . 2]" 1
147 1 34 CYS H 1 34 CYS HB2 2.870 . 3.940 2.462 2.350 2.567 . 0 0 "[ . 1 . 2]" 1
148 1 34 CYS H 1 34 CYS HB3 2.870 . 3.940 3.582 3.569 3.588 . 0 0 "[ . 1 . 2]" 1
149 1 34 CYS H 1 35 ILE H 2.580 . 3.360 2.669 2.611 2.712 . 0 0 "[ . 1 . 2]" 1
150 1 34 CYS H 1 36 ASN H 3.345 . 4.890 4.344 4.218 4.599 . 0 0 "[ . 1 . 2]" 1
151 1 34 CYS HA 1 37 ALA H 3.110 . 4.420 3.636 3.518 3.880 . 0 0 "[ . 1 . 2]" 1
152 1 34 CYS QB 1 35 ILE H 3.060 . 4.320 2.699 2.588 2.806 . 0 0 "[ . 1 . 2]" 1
153 1 35 ILE H 1 35 ILE HB 2.775 . 3.750 2.377 2.326 2.484 . 0 0 "[ . 1 . 2]" 1
154 1 35 ILE H 1 35 ILE MD 2.885 . 3.970 3.419 3.140 3.852 . 0 0 "[ . 1 . 2]" 1
155 1 35 ILE H 1 35 ILE HG12 3.010 . 4.220 3.544 2.151 3.974 . 0 0 "[ . 1 . 2]" 1
156 1 35 ILE H 1 35 ILE QG 2.670 . 3.540 2.363 2.124 2.579 . 0 0 "[ . 1 . 2]" 1
157 1 35 ILE H 1 35 ILE HG13 3.010 . 4.220 2.569 2.247 3.634 . 0 0 "[ . 1 . 2]" 1
158 1 35 ILE H 1 35 ILE MG 2.860 . 3.920 3.727 3.709 3.762 . 0 0 "[ . 1 . 2]" 1
159 1 35 ILE H 1 36 ASN H 2.845 . 3.890 2.630 2.504 2.823 . 0 0 "[ . 1 . 2]" 1
160 1 35 ILE H 1 37 ALA H 3.370 . 4.940 4.028 3.836 4.205 . 0 0 "[ . 1 . 2]" 1
161 1 35 ILE HB 1 36 ASN H 2.875 . 3.950 2.516 2.233 2.674 . 0 0 "[ . 1 . 2]" 1
162 1 35 ILE MD 1 36 ASN H 3.140 . 4.480 4.423 4.257 4.693 0.213 4 0 "[ . 1 . 2]" 1
163 1 35 ILE QG 1 36 ASN H 2.985 . 4.170 4.107 3.868 4.228 0.058 18 0 "[ . 1 . 2]" 1
164 1 35 ILE MG 1 36 ASN H 2.980 . 4.160 3.169 3.046 3.388 . 0 0 "[ . 1 . 2]" 1
165 1 36 ASN H 1 36 ASN HB2 2.775 . 3.750 2.350 2.268 2.446 . 0 0 "[ . 1 . 2]" 1
166 1 36 ASN H 1 36 ASN QB 2.540 . 3.280 2.320 2.243 2.408 . 0 0 "[ . 1 . 2]" 1
167 1 36 ASN H 1 36 ASN HB3 2.775 . 3.750 3.566 3.542 3.590 . 0 0 "[ . 1 . 2]" 1
168 1 36 ASN H 1 36 ASN HD21 3.230 . 4.660 3.159 1.797 4.399 0.003 13 0 "[ . 1 . 2]" 1
169 1 36 ASN H 1 36 ASN QD 2.870 . 3.940 2.993 1.791 3.955 0.015 7 0 "[ . 1 . 2]" 1
170 1 36 ASN H 1 36 ASN HD22 3.230 . 4.660 4.001 3.364 4.538 . 0 0 "[ . 1 . 2]" 1
171 1 36 ASN H 1 37 ALA H 2.760 . 3.720 2.749 2.610 2.926 . 0 0 "[ . 1 . 2]" 1
172 1 36 ASN HA 1 36 ASN HD21 3.210 . 4.620 3.585 1.910 4.437 . 0 0 "[ . 1 . 2]" 1
173 1 36 ASN HA 1 36 ASN HD22 3.210 . 4.620 4.092 3.303 4.547 . 0 0 "[ . 1 . 2]" 1
174 1 36 ASN QB 1 36 ASN QD 2.485 . 3.170 2.403 2.177 2.808 . 0 0 "[ . 1 . 2]" 1
175 1 36 ASN QB 1 37 ALA H 2.700 . 3.600 2.661 2.436 2.912 . 0 0 "[ . 1 . 2]" 1
176 1 36 ASN HB2 1 37 ALA H 2.955 . 4.110 2.754 2.499 3.012 . 0 0 "[ . 1 . 2]" 1
177 1 36 ASN HB3 1 37 ALA H 2.955 . 4.110 3.532 3.324 3.866 . 0 0 "[ . 1 . 2]" 1
178 1 37 ALA H 1 37 ALA MB 2.465 . 3.130 2.136 2.030 2.256 . 0 0 "[ . 1 . 2]" 1
179 1 37 ALA H 1 38 LYS H 2.780 . 3.760 2.644 2.392 2.790 . 0 0 "[ . 1 . 2]" 1
180 1 37 ALA HA 1 38 LYS H 2.625 . 3.450 3.552 3.537 3.573 0.123 13 0 "[ . 1 . 2]" 1
181 1 37 ALA HA 1 39 ALA H 2.905 . 4.010 3.949 3.762 4.160 0.150 16 0 "[ . 1 . 2]" 1
182 1 37 ALA MB 1 38 LYS H 2.750 . 3.700 2.441 2.274 2.643 . 0 0 "[ . 1 . 2]" 1
183 1 38 LYS H 1 38 LYS HB2 2.845 . 3.890 2.434 2.297 2.550 . 0 0 "[ . 1 . 2]" 1
184 1 38 LYS H 1 38 LYS HB3 2.845 . 3.890 3.583 3.556 3.596 . 0 0 "[ . 1 . 2]" 1
185 1 38 LYS H 1 39 ALA H 2.710 . 3.620 2.636 2.528 2.818 . 0 0 "[ . 1 . 2]" 1
186 1 38 LYS QB 1 39 ALA H 2.990 . 4.180 2.914 2.696 3.032 . 0 0 "[ . 1 . 2]" 1
187 1 39 ALA H 1 39 ALA MB 2.445 . 3.090 2.173 2.034 2.283 . 0 0 "[ . 1 . 2]" 1
188 1 39 ALA H 1 40 ASP H 2.890 . 3.980 2.409 2.248 2.656 . 0 0 "[ . 1 . 2]" 1
189 1 39 ALA HA 1 40 ASP H 2.540 . 3.280 3.445 3.356 3.564 0.284 7 0 "[ . 1 . 2]" 1
190 1 39 ALA MB 1 40 ASP H 2.545 . 3.290 2.886 2.502 3.134 . 0 0 "[ . 1 . 2]" 1
191 1 40 ASP H 1 40 ASP HB2 2.695 . 3.590 2.361 2.234 2.470 . 0 0 "[ . 1 . 2]" 1
192 1 40 ASP H 1 40 ASP QB 2.470 . 3.140 2.330 2.211 2.428 . 0 0 "[ . 1 . 2]" 1
193 1 40 ASP H 1 40 ASP HB3 2.695 . 3.590 3.579 3.530 3.615 0.025 6 0 "[ . 1 . 2]" 1
194 1 40 ASP H 1 41 VAL H 2.655 . 3.510 2.506 2.323 2.722 . 0 0 "[ . 1 . 2]" 1
195 1 40 ASP H 1 42 LEU H 3.045 . 4.290 4.080 3.799 4.323 0.033 13 0 "[ . 1 . 2]" 1
196 1 40 ASP HA 1 41 VAL H 2.510 . 3.220 3.437 3.265 3.564 0.344 17 0 "[ . 1 . 2]" 1
197 1 40 ASP HA 1 42 LEU H 3.110 . 4.420 3.704 3.188 4.567 0.147 13 0 "[ . 1 . 2]" 1
198 1 40 ASP QB 1 41 VAL H 2.795 . 3.790 2.919 2.463 3.390 . 0 0 "[ . 1 . 2]" 1
199 1 40 ASP HB2 1 41 VAL H 3.070 . 4.340 3.031 2.561 3.560 . 0 0 "[ . 1 . 2]" 1
200 1 40 ASP HB3 1 41 VAL H 3.070 . 4.340 3.823 3.200 4.261 . 0 0 "[ . 1 . 2]" 1
201 1 41 VAL H 1 41 VAL HB 2.610 . 3.420 2.486 2.279 2.633 . 0 0 "[ . 1 . 2]" 1
202 1 41 VAL H 1 41 VAL QG 2.375 . 2.950 2.297 1.984 2.536 . 0 0 "[ . 1 . 2]" 1
203 1 41 VAL H 1 42 LEU H 2.455 . 3.110 2.535 2.055 2.789 . 0 0 "[ . 1 . 2]" 1
204 1 41 VAL HB 1 42 LEU H 2.900 . 4.000 3.164 2.581 3.980 . 0 0 "[ . 1 . 2]" 1
205 1 41 VAL QG 1 42 LEU H 2.920 . 4.040 3.409 2.281 3.636 . 0 0 "[ . 1 . 2]" 1
206 1 42 LEU H 1 42 LEU HB2 2.715 . 3.630 2.353 2.294 2.516 . 0 0 "[ . 1 . 2]" 1
207 1 42 LEU H 1 42 LEU QB 2.430 . 3.060 2.323 2.268 2.470 . 0 0 "[ . 1 . 2]" 1
208 1 42 LEU H 1 42 LEU HB3 2.715 . 3.630 3.594 3.563 3.625 . 0 0 "[ . 1 . 2]" 1
209 1 42 LEU H 1 42 LEU MD1 3.040 . 4.280 2.880 1.823 3.955 . 0 0 "[ . 1 . 2]" 1
210 1 42 LEU H 1 42 LEU QD 2.665 . 3.530 2.154 1.818 3.130 . 0 0 "[ . 1 . 2]" 1
211 1 42 LEU H 1 42 LEU MD2 3.040 . 4.280 3.130 1.823 3.971 . 0 0 "[ . 1 . 2]" 1
212 1 42 LEU HA 1 43 PHE H 2.475 . 3.150 3.513 3.431 3.574 0.424 17 0 "[ . 1 . 2]" 1
213 1 42 LEU QB 1 43 PHE H 2.480 . 3.160 2.377 2.122 2.781 . 0 0 "[ . 1 . 2]" 1
214 1 42 LEU HB2 1 43 PHE H 2.735 . 3.670 2.443 2.152 2.879 . 0 0 "[ . 1 . 2]" 1
215 1 42 LEU HB3 1 43 PHE H 2.735 . 3.670 3.281 3.041 3.675 0.005 10 0 "[ . 1 . 2]" 1
216 1 42 LEU MD1 1 43 PHE H 2.910 . 4.020 4.083 3.650 4.665 0.645 10 4 "[ .- + * . * 2]" 1
217 1 42 LEU MD2 1 43 PHE H 2.910 . 4.020 4.145 3.715 4.547 0.527 7 1 "[ . + 1 . 2]" 1
218 1 43 PHE H 1 43 PHE HB2 2.640 . 3.480 2.325 2.285 2.412 . 0 0 "[ . 1 . 2]" 1
219 1 43 PHE H 1 43 PHE QB 2.400 . 3.000 2.297 2.259 2.379 . 0 0 "[ . 1 . 2]" 1
220 1 43 PHE H 1 43 PHE HB3 2.640 . 3.480 3.579 3.558 3.624 0.144 5 0 "[ . 1 . 2]" 1
221 1 43 PHE H 1 43 PHE QD 2.835 . 3.870 2.460 2.054 3.026 . 0 0 "[ . 1 . 2]" 1
222 1 43 PHE H 1 44 ILE H 2.545 . 3.290 2.628 2.356 3.015 . 0 0 "[ . 1 . 2]" 1
223 1 43 PHE HA 1 44 ILE H 2.445 . 3.090 3.204 2.880 3.478 0.388 20 0 "[ . 1 . 2]" 1
224 1 43 PHE QB 1 44 ILE H 2.645 . 3.490 3.358 2.707 3.793 0.303 13 0 "[ . 1 . 2]" 1
225 1 43 PHE HB2 1 44 ILE H 2.930 . 4.060 3.577 2.801 4.151 0.091 13 0 "[ . 1 . 2]" 1
226 1 43 PHE HB3 1 44 ILE H 2.930 . 4.060 4.110 3.589 4.387 0.327 13 0 "[ . 1 . 2]" 1
227 1 44 ILE H 1 44 ILE HB 2.555 . 3.310 2.673 2.428 3.542 0.232 16 0 "[ . 1 . 2]" 1
228 1 44 ILE H 1 44 ILE MD 2.745 . 3.690 3.411 2.817 3.835 0.145 16 0 "[ . 1 . 2]" 1
229 1 44 ILE H 1 44 ILE HG12 2.800 . 3.800 3.435 2.289 3.951 0.151 11 0 "[ . 1 . 2]" 1
230 1 44 ILE H 1 44 ILE QG 2.565 . 3.330 2.298 1.803 2.603 . 0 0 "[ . 1 . 2]" 1
231 1 44 ILE H 1 44 ILE HG13 2.800 . 3.800 2.611 1.812 4.027 0.227 17 0 "[ . 1 . 2]" 1
232 1 44 ILE H 1 45 ALA H 2.680 . 3.560 3.357 2.675 3.886 0.326 16 0 "[ . 1 . 2]" 1
233 1 44 ILE HA 1 45 ALA H 2.505 . 3.210 3.419 2.982 3.565 0.355 16 0 "[ . 1 . 2]" 1
234 1 44 ILE HB 1 45 ALA H 2.775 . 3.750 1.960 1.740 3.924 0.174 20 0 "[ . 1 . 2]" 1
235 1 44 ILE MD 1 45 ALA H 2.785 . 3.770 3.769 3.561 4.088 0.318 20 0 "[ . 1 . 2]" 1
236 1 45 ALA H 1 45 ALA MB 2.435 . 3.070 2.105 2.030 2.220 . 0 0 "[ . 1 . 2]" 1
237 1 46 PRO HA 1 47 ARG H 2.285 . 2.770 2.411 2.233 2.713 . 0 0 "[ . 1 . 2]" 1
238 1 46 PRO QB 1 47 ARG H 2.565 . 3.330 2.641 1.978 3.078 . 0 0 "[ . 1 . 2]" 1
239 1 46 PRO HB2 1 47 ARG H 2.815 . 3.830 2.940 1.998 3.736 . 0 0 "[ . 1 . 2]" 1
240 1 46 PRO HB3 1 47 ARG H 2.815 . 3.830 3.291 2.912 3.805 . 0 0 "[ . 1 . 2]" 1
241 1 47 ARG H 1 47 ARG QB 2.620 . 3.440 2.518 2.041 3.058 . 0 0 "[ . 1 . 2]" 1
242 1 47 ARG H 1 47 ARG QG 2.750 . 3.700 2.292 1.745 3.402 0.055 7 0 "[ . 1 . 2]" 1
243 1 47 ARG HA 1 48 GLU H 2.485 . 3.170 2.210 2.143 2.296 . 0 0 "[ . 1 . 2]" 1
244 1 47 ARG QB 1 48 GLU H 2.890 . 3.980 3.050 2.683 3.765 . 0 0 "[ . 1 . 2]" 1
245 1 47 ARG QG 1 48 GLU H 3.020 . 4.240 3.862 2.670 4.358 0.118 7 0 "[ . 1 . 2]" 1
246 1 48 GLU H 1 48 GLU QB 2.440 . 3.080 2.709 2.185 3.075 . 0 0 "[ . 1 . 2]" 1
247 1 48 GLU H 1 48 GLU HG2 2.815 . 3.830 2.629 1.766 3.928 0.098 11 0 "[ . 1 . 2]" 1
248 1 48 GLU H 1 48 GLU QG 2.565 . 3.330 2.202 1.638 3.390 0.162 5 0 "[ . 1 . 2]" 1
249 1 48 GLU H 1 48 GLU HG3 2.815 . 3.830 2.720 1.847 3.886 0.056 8 0 "[ . 1 . 2]" 1
250 1 51 ALA H 1 51 ALA MB 2.615 . 3.430 2.596 2.062 2.961 . 0 0 "[ . 1 . 2]" 1
251 1 51 ALA HA 1 52 VAL H 2.625 . 3.450 2.656 2.150 3.427 . 0 0 "[ . 1 . 2]" 1
252 1 51 ALA MB 1 52 VAL H 2.940 . 4.080 3.239 1.748 3.725 0.052 4 0 "[ . 1 . 2]" 1
253 1 52 VAL H 1 52 VAL HB 2.840 . 3.880 2.643 2.397 3.739 . 0 0 "[ . 1 . 2]" 1
254 1 52 VAL H 1 52 VAL MG1 3.040 . 4.280 3.812 3.740 4.134 . 0 0 "[ . 1 . 2]" 1
255 1 52 VAL H 1 52 VAL QG 2.705 . 3.610 2.455 2.000 3.033 . 0 0 "[ . 1 . 2]" 1
256 1 52 VAL H 1 52 VAL MG2 3.040 . 4.280 2.492 2.008 3.120 . 0 0 "[ . 1 . 2]" 1
257 1 52 VAL QG 1 53 SER H 3.000 . 4.200 2.650 2.090 3.210 . 0 0 "[ . 1 . 2]" 1
258 1 53 SER QB 1 54 TYR H 2.745 . 3.690 3.257 2.585 3.713 0.023 18 0 "[ . 1 . 2]" 1
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