NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622888 |
5ujq   |
30235 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ujq
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 275
_Distance_constraint_stats_list.Viol_count 183
_Distance_constraint_stats_list.Viol_total 35.272
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0031
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0096
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 0.120 0.024 20 0 "[ . 1 . 2]"
1 4 LEU 0.106 0.028 10 0 "[ . 1 . 2]"
1 5 ALA 0.011 0.002 8 0 "[ . 1 . 2]"
1 6 ILE 0.036 0.005 20 0 "[ . 1 . 2]"
1 7 THR 0.165 0.024 20 0 "[ . 1 . 2]"
1 8 LEU 0.023 0.003 9 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.016 0.005 9 0 "[ . 1 . 2]"
1 11 PHE 0.013 0.003 9 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.001 0.001 18 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 TYR 0.418 0.051 18 0 "[ . 1 . 2]"
1 16 GLY 0.001 0.001 18 0 "[ . 1 . 2]"
1 17 MET 0.221 0.034 18 0 "[ . 1 . 2]"
1 18 GLY 0.688 0.056 15 0 "[ . 1 . 2]"
1 19 VAL 0.396 0.056 15 0 "[ . 1 . 2]"
1 20 GLN 0.688 0.051 18 0 "[ . 1 . 2]"
1 21 LYS 0.370 0.043 20 0 "[ . 1 . 2]"
1 22 ALA 0.003 0.002 18 0 "[ . 1 . 2]"
1 23 ILE 0.017 0.003 19 0 "[ . 1 . 2]"
1 24 ASN 0.007 0.005 19 0 "[ . 1 . 2]"
1 25 ASP 0.039 0.024 7 0 "[ . 1 . 2]"
1 26 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.094 0.031 11 0 "[ . 1 . 2]"
1 29 LYS 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 1 SER HA 1 2 ALA H . . 3.560 2.312 2.138 2.719 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 3 ILE H . . 5.500 3.793 3.163 4.399 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER HA 1 4 LEU H . . 5.500 4.575 3.766 5.015 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER QB 1 2 ALA H . . 4.110 3.341 2.129 3.925 . 0 0 "[ . 1 . 2]" 1
5 1 1 SER QB 1 3 ILE H . . 4.110 3.322 2.580 4.105 . 0 0 "[ . 1 . 2]" 1
6 1 1 SER QB 1 4 LEU H . . 4.120 3.091 2.513 4.037 . 0 0 "[ . 1 . 2]" 1
7 1 2 ALA H 1 3 ILE H . . 4.350 2.589 2.408 2.740 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA HA 1 5 ALA H . . 4.500 3.609 3.540 3.752 . 0 0 "[ . 1 . 2]" 1
9 1 3 ILE H 1 3 ILE HB . . 3.590 2.614 2.586 2.660 . 0 0 "[ . 1 . 2]" 1
10 1 3 ILE H 1 3 ILE MD . . 4.510 2.808 1.952 3.561 . 0 0 "[ . 1 . 2]" 1
11 1 3 ILE H 1 3 ILE HG12 . . 4.250 3.191 2.039 3.751 . 0 0 "[ . 1 . 2]" 1
12 1 3 ILE H 1 3 ILE QG . . 3.730 2.185 1.932 2.591 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE H 1 3 ILE HG13 . . 4.250 2.516 1.949 3.573 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE H 1 4 LEU HB2 . . 5.500 4.821 4.447 5.135 . 0 0 "[ . 1 . 2]" 1
15 1 3 ILE H 1 4 LEU QB . . 4.680 4.434 4.268 4.488 . 0 0 "[ . 1 . 2]" 1
16 1 3 ILE H 1 4 LEU HB3 . . 5.500 5.231 4.814 5.505 0.005 10 0 "[ . 1 . 2]" 1
17 1 3 ILE H 1 5 ALA H . . 5.500 4.392 4.146 4.519 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE H 1 6 ILE MD . . 5.500 3.649 3.590 3.719 . 0 0 "[ . 1 . 2]" 1
19 1 3 ILE H 1 6 ILE QG . . 5.340 4.955 4.445 5.345 0.005 20 0 "[ . 1 . 2]" 1
20 1 3 ILE HA 1 3 ILE MG . . 3.720 2.382 2.337 2.395 . 0 0 "[ . 1 . 2]" 1
21 1 3 ILE HA 1 6 ILE H . . 4.000 3.005 2.935 3.041 . 0 0 "[ . 1 . 2]" 1
22 1 3 ILE HA 1 6 ILE HB . . 3.790 2.457 2.332 2.683 . 0 0 "[ . 1 . 2]" 1
23 1 3 ILE HA 1 6 ILE MD . . 4.800 1.924 1.898 1.950 . 0 0 "[ . 1 . 2]" 1
24 1 3 ILE HA 1 7 THR H . . 4.510 3.586 3.554 3.676 . 0 0 "[ . 1 . 2]" 1
25 1 3 ILE HB 1 4 LEU H . . 4.540 2.822 2.734 2.969 . 0 0 "[ . 1 . 2]" 1
26 1 3 ILE HB 1 5 ALA H . . 5.500 5.103 4.889 5.233 . 0 0 "[ . 1 . 2]" 1
27 1 3 ILE QG 1 4 LEU H . . 5.340 4.163 4.001 4.331 . 0 0 "[ . 1 . 2]" 1
28 1 3 ILE QG 1 7 THR H . . 5.340 5.172 5.055 5.364 0.024 20 0 "[ . 1 . 2]" 1
29 1 3 ILE MG 1 4 LEU H . . 4.170 3.636 3.591 3.712 . 0 0 "[ . 1 . 2]" 1
30 1 3 ILE MG 1 4 LEU HA . . 3.970 3.617 3.567 3.663 . 0 0 "[ . 1 . 2]" 1
31 1 3 ILE MG 1 5 ALA H . . 5.500 4.759 4.596 4.880 . 0 0 "[ . 1 . 2]" 1
32 1 3 ILE MG 1 6 ILE H . . 4.850 3.902 3.715 3.998 . 0 0 "[ . 1 . 2]" 1
33 1 3 ILE MG 1 7 THR H . . 4.040 2.759 2.551 2.844 . 0 0 "[ . 1 . 2]" 1
34 1 3 ILE MG 1 7 THR HA . . 5.090 4.240 3.971 4.387 . 0 0 "[ . 1 . 2]" 1
35 1 3 ILE MG 1 8 LEU H . . 5.160 4.758 4.590 4.838 . 0 0 "[ . 1 . 2]" 1
36 1 4 LEU H 1 4 LEU HB2 . . 3.300 2.285 2.070 2.535 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU H 1 4 LEU HB3 . . 3.300 2.764 2.473 3.096 . 0 0 "[ . 1 . 2]" 1
38 1 4 LEU H 1 4 LEU HG . . 4.960 4.441 4.200 4.568 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU H 1 5 ALA H . . 4.080 2.777 2.713 2.823 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU H 1 5 ALA MB . . 5.500 4.484 4.399 4.540 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU H 1 6 ILE H . . 5.090 3.999 3.935 4.105 . 0 0 "[ . 1 . 2]" 1
42 1 4 LEU HA 1 4 LEU HG . . 3.640 2.826 2.283 3.668 0.028 10 0 "[ . 1 . 2]" 1
43 1 4 LEU HA 1 7 THR H . . 4.140 4.140 4.086 4.155 0.015 8 0 "[ . 1 . 2]" 1
44 1 4 LEU HA 1 8 LEU H . . 4.730 4.103 4.017 4.202 . 0 0 "[ . 1 . 2]" 1
45 1 4 LEU QB 1 5 ALA H . . 3.480 2.665 2.506 2.912 . 0 0 "[ . 1 . 2]" 1
46 1 4 LEU HB2 1 5 ALA H . . 4.250 3.774 3.584 4.012 . 0 0 "[ . 1 . 2]" 1
47 1 4 LEU HB3 1 5 ALA H . . 4.250 2.729 2.548 3.079 . 0 0 "[ . 1 . 2]" 1
48 1 4 LEU HG 1 5 ALA H . . 5.500 4.495 3.734 5.380 . 0 0 "[ . 1 . 2]" 1
49 1 5 ALA H 1 6 ILE H . . 3.910 2.386 2.326 2.436 . 0 0 "[ . 1 . 2]" 1
50 1 5 ALA H 1 8 LEU QB . . 5.340 4.678 4.624 4.727 . 0 0 "[ . 1 . 2]" 1
51 1 5 ALA HA 1 8 LEU H . . 4.360 3.892 3.767 3.978 . 0 0 "[ . 1 . 2]" 1
52 1 5 ALA HA 1 8 LEU HB2 . . 3.860 3.807 3.673 3.862 0.002 8 0 "[ . 1 . 2]" 1
53 1 5 ALA HA 1 8 LEU HB3 . . 3.860 2.904 2.773 3.068 . 0 0 "[ . 1 . 2]" 1
54 1 5 ALA MB 1 6 ILE H . . 4.690 2.877 2.845 2.902 . 0 0 "[ . 1 . 2]" 1
55 1 6 ILE H 1 6 ILE HB . . 3.290 2.505 2.491 2.550 . 0 0 "[ . 1 . 2]" 1
56 1 6 ILE H 1 6 ILE MD . . 4.860 3.310 3.074 3.502 . 0 0 "[ . 1 . 2]" 1
57 1 6 ILE H 1 6 ILE QG . . 3.350 2.298 2.111 2.451 . 0 0 "[ . 1 . 2]" 1
58 1 6 ILE H 1 7 THR H . . 3.390 2.710 2.632 2.757 . 0 0 "[ . 1 . 2]" 1
59 1 6 ILE H 1 7 THR HB . . 5.070 5.005 4.893 5.072 0.002 19 0 "[ . 1 . 2]" 1
60 1 6 ILE H 1 7 THR MG . . 5.170 3.703 3.635 3.771 . 0 0 "[ . 1 . 2]" 1
61 1 6 ILE HA 1 8 LEU H . . 5.500 4.129 4.082 4.187 . 0 0 "[ . 1 . 2]" 1
62 1 6 ILE HA 1 9 GLY H . . 3.950 3.611 3.492 3.699 . 0 0 "[ . 1 . 2]" 1
63 1 6 ILE HA 1 10 ILE H . . 3.870 3.870 3.867 3.875 0.005 9 0 "[ . 1 . 2]" 1
64 1 6 ILE HA 1 10 ILE HG12 . . 4.810 3.398 3.346 3.499 . 0 0 "[ . 1 . 2]" 1
65 1 6 ILE HA 1 10 ILE QG . . 4.040 3.318 3.269 3.410 . 0 0 "[ . 1 . 2]" 1
66 1 6 ILE HA 1 10 ILE HG13 . . 4.810 4.640 4.587 4.716 . 0 0 "[ . 1 . 2]" 1
67 1 6 ILE HB 1 7 THR H . . 3.230 2.116 2.096 2.159 . 0 0 "[ . 1 . 2]" 1
68 1 6 ILE MD 1 7 THR H . . 5.500 3.911 3.804 4.047 . 0 0 "[ . 1 . 2]" 1
69 1 7 THR H 1 7 THR HB . . 3.080 2.431 2.408 2.448 . 0 0 "[ . 1 . 2]" 1
70 1 7 THR H 1 8 LEU H . . 3.770 2.764 2.719 2.777 . 0 0 "[ . 1 . 2]" 1
71 1 7 THR H 1 10 ILE HB . . 5.500 5.226 5.156 5.369 . 0 0 "[ . 1 . 2]" 1
72 1 7 THR HA 1 10 ILE HB . . 4.590 3.097 2.996 3.268 . 0 0 "[ . 1 . 2]" 1
73 1 7 THR HA 1 11 PHE H . . 4.920 4.277 4.218 4.321 . 0 0 "[ . 1 . 2]" 1
74 1 7 THR HB 1 8 LEU H . . 4.040 3.971 3.962 3.974 . 0 0 "[ . 1 . 2]" 1
75 1 7 THR MG 1 8 LEU H . . 5.330 2.243 2.227 2.249 . 0 0 "[ . 1 . 2]" 1
76 1 7 THR MG 1 9 GLY H . . 5.500 4.435 4.307 4.482 . 0 0 "[ . 1 . 2]" 1
77 1 7 THR MG 1 11 PHE H . . 5.500 5.071 5.035 5.082 . 0 0 "[ . 1 . 2]" 1
78 1 8 LEU H 1 8 LEU HB2 . . 3.930 2.489 2.444 2.539 . 0 0 "[ . 1 . 2]" 1
79 1 8 LEU H 1 8 LEU QB . . 3.150 2.256 2.248 2.262 . 0 0 "[ . 1 . 2]" 1
80 1 8 LEU H 1 8 LEU HB3 . . 3.930 2.587 2.523 2.669 . 0 0 "[ . 1 . 2]" 1
81 1 8 LEU H 1 8 LEU MD1 . . 5.500 4.189 4.146 4.240 . 0 0 "[ . 1 . 2]" 1
82 1 8 LEU H 1 8 LEU MD2 . . 5.180 4.161 4.069 4.245 . 0 0 "[ . 1 . 2]" 1
83 1 8 LEU H 1 8 LEU HG . . 4.540 4.457 4.434 4.478 . 0 0 "[ . 1 . 2]" 1
84 1 8 LEU H 1 9 GLY H . . 3.560 2.617 2.461 2.676 . 0 0 "[ . 1 . 2]" 1
85 1 8 LEU H 1 11 PHE HB2 . . 5.500 5.291 5.260 5.357 . 0 0 "[ . 1 . 2]" 1
86 1 8 LEU H 1 11 PHE HB3 . . 5.500 5.037 4.913 5.373 . 0 0 "[ . 1 . 2]" 1
87 1 8 LEU HA 1 8 LEU HG . . 3.900 2.408 2.358 2.453 . 0 0 "[ . 1 . 2]" 1
88 1 8 LEU HA 1 11 PHE H . . 4.210 3.380 3.318 3.504 . 0 0 "[ . 1 . 2]" 1
89 1 8 LEU HA 1 11 PHE HB2 . . 4.750 3.554 3.508 3.587 . 0 0 "[ . 1 . 2]" 1
90 1 8 LEU HA 1 11 PHE QB . . 4.070 2.535 2.444 2.808 . 0 0 "[ . 1 . 2]" 1
91 1 8 LEU HA 1 11 PHE HB3 . . 4.750 2.599 2.488 2.937 . 0 0 "[ . 1 . 2]" 1
92 1 8 LEU QB 1 9 GLY H . . 3.550 2.233 2.164 2.427 . 0 0 "[ . 1 . 2]" 1
93 1 8 LEU HB2 1 9 GLY H . . 4.220 3.616 3.556 3.655 . 0 0 "[ . 1 . 2]" 1
94 1 8 LEU HB3 1 9 GLY H . . 4.220 2.255 2.183 2.464 . 0 0 "[ . 1 . 2]" 1
95 1 8 LEU MD2 1 9 GLY H . . 4.660 2.997 2.649 3.430 . 0 0 "[ . 1 . 2]" 1
96 1 8 LEU MD2 1 12 ALA H . . 5.500 3.949 3.632 4.662 . 0 0 "[ . 1 . 2]" 1
97 1 8 LEU HG 1 9 GLY H . . 5.500 4.435 4.247 4.727 . 0 0 "[ . 1 . 2]" 1
98 1 8 LEU HG 1 11 PHE HB2 . . 5.500 5.500 5.496 5.503 0.003 9 0 "[ . 1 . 2]" 1
99 1 8 LEU HG 1 11 PHE HB3 . . 5.500 4.028 3.959 4.208 . 0 0 "[ . 1 . 2]" 1
100 1 8 LEU HG 1 12 ALA H . . 5.500 4.844 4.608 5.013 . 0 0 "[ . 1 . 2]" 1
101 1 9 GLY H 1 10 ILE H . . 3.590 2.797 2.714 2.844 . 0 0 "[ . 1 . 2]" 1
102 1 9 GLY H 1 12 ALA H . . 5.500 4.730 4.653 4.771 . 0 0 "[ . 1 . 2]" 1
103 1 9 GLY HA2 1 12 ALA H . . 5.350 3.486 3.363 3.599 . 0 0 "[ . 1 . 2]" 1
104 1 9 GLY HA2 1 12 ALA MB . . 5.270 2.574 2.355 2.707 . 0 0 "[ . 1 . 2]" 1
105 1 9 GLY HA3 1 10 ILE H . . 2.930 2.832 2.792 2.875 . 0 0 "[ . 1 . 2]" 1
106 1 10 ILE H 1 10 ILE HB . . 3.460 2.516 2.508 2.530 . 0 0 "[ . 1 . 2]" 1
107 1 10 ILE H 1 10 ILE MD . . 3.470 3.245 3.197 3.265 . 0 0 "[ . 1 . 2]" 1
108 1 10 ILE H 1 10 ILE HG12 . . 4.040 2.223 2.133 2.298 . 0 0 "[ . 1 . 2]" 1
109 1 10 ILE H 1 10 ILE QG . . 3.190 2.206 2.118 2.278 . 0 0 "[ . 1 . 2]" 1
110 1 10 ILE H 1 10 ILE HG13 . . 4.040 3.679 3.593 3.744 . 0 0 "[ . 1 . 2]" 1
111 1 10 ILE H 1 11 PHE HB2 . . 5.500 4.818 4.736 4.892 . 0 0 "[ . 1 . 2]" 1
112 1 10 ILE H 1 11 PHE HB3 . . 5.500 4.752 4.618 5.048 . 0 0 "[ . 1 . 2]" 1
113 1 10 ILE H 1 12 ALA H . . 5.500 3.947 3.890 3.995 . 0 0 "[ . 1 . 2]" 1
114 1 10 ILE HA 1 13 THR H . . 4.540 4.027 3.802 4.162 . 0 0 "[ . 1 . 2]" 1
115 1 10 ILE HB 1 11 PHE H . . 3.700 2.978 2.882 3.003 . 0 0 "[ . 1 . 2]" 1
116 1 10 ILE QG 1 11 PHE H . . 5.340 4.117 4.072 4.133 . 0 0 "[ . 1 . 2]" 1
117 1 10 ILE MG 1 11 PHE H . . 4.920 3.748 3.646 3.782 . 0 0 "[ . 1 . 2]" 1
118 1 10 ILE MG 1 11 PHE HA . . 5.330 3.688 3.534 3.760 . 0 0 "[ . 1 . 2]" 1
119 1 10 ILE MG 1 14 GLY H . . 5.500 4.801 4.502 5.036 . 0 0 "[ . 1 . 2]" 1
120 1 11 PHE H 1 11 PHE HB2 . . 3.870 2.668 2.497 2.747 . 0 0 "[ . 1 . 2]" 1
121 1 11 PHE H 1 11 PHE QB . . 3.210 2.290 2.278 2.298 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE H 1 11 PHE HB3 . . 3.870 2.505 2.432 2.675 . 0 0 "[ . 1 . 2]" 1
123 1 11 PHE H 1 12 ALA H . . 3.810 2.343 2.340 2.348 . 0 0 "[ . 1 . 2]" 1
124 1 11 PHE H 1 12 ALA MB . . 5.500 3.913 3.909 3.916 . 0 0 "[ . 1 . 2]" 1
125 1 11 PHE HA 1 14 GLY H . . 3.650 3.453 3.292 3.558 . 0 0 "[ . 1 . 2]" 1
126 1 11 PHE QB 1 12 ALA H . . 3.980 2.898 2.841 2.911 . 0 0 "[ . 1 . 2]" 1
127 1 11 PHE HB2 1 12 ALA H . . 4.580 4.058 3.931 4.112 . 0 0 "[ . 1 . 2]" 1
128 1 11 PHE HB3 1 12 ALA H . . 4.580 2.968 2.904 2.985 . 0 0 "[ . 1 . 2]" 1
129 1 12 ALA H 1 13 THR H . . 4.040 2.848 2.674 2.969 . 0 0 "[ . 1 . 2]" 1
130 1 12 ALA HA 1 15 TYR H . . 4.490 3.953 3.658 4.097 . 0 0 "[ . 1 . 2]" 1
131 1 12 ALA MB 1 13 THR H . . 4.770 2.377 2.250 2.601 . 0 0 "[ . 1 . 2]" 1
132 1 12 ALA MB 1 14 GLY H . . 5.500 4.139 4.078 4.231 . 0 0 "[ . 1 . 2]" 1
133 1 13 THR H 1 13 THR HB . . 3.450 2.898 2.454 3.450 0.000 18 0 "[ . 1 . 2]" 1
134 1 13 THR H 1 14 GLY H . . 3.440 2.693 2.646 2.723 . 0 0 "[ . 1 . 2]" 1
135 1 13 THR HA 1 16 GLY H . . 3.970 3.816 3.680 3.971 0.001 18 0 "[ . 1 . 2]" 1
136 1 13 THR HB 1 14 GLY H . . 4.750 3.198 2.996 4.118 . 0 0 "[ . 1 . 2]" 1
137 1 13 THR MG 1 14 GLY H . . 5.500 3.894 2.093 4.328 . 0 0 "[ . 1 . 2]" 1
138 1 15 TYR H 1 15 TYR QB . . 3.300 2.252 2.118 2.413 . 0 0 "[ . 1 . 2]" 1
139 1 15 TYR H 1 20 GLN HB3 . . 4.760 4.720 4.567 4.773 0.013 19 0 "[ . 1 . 2]" 1
140 1 15 TYR HA 1 19 VAL HB . . 3.990 3.566 3.460 3.689 . 0 0 "[ . 1 . 2]" 1
141 1 15 TYR HA 1 20 GLN H . . 4.880 4.893 4.831 4.931 0.051 18 0 "[ . 1 . 2]" 1
142 1 15 TYR HA 1 20 GLN HB3 . . 5.010 4.880 4.749 4.960 . 0 0 "[ . 1 . 2]" 1
143 1 15 TYR QB 1 16 GLY H . . 3.420 2.069 1.919 2.169 . 0 0 "[ . 1 . 2]" 1
144 1 15 TYR QB 1 19 VAL H . . 4.960 4.561 4.368 4.720 . 0 0 "[ . 1 . 2]" 1
145 1 15 TYR QB 1 20 GLN H . . 3.330 2.537 2.420 2.720 . 0 0 "[ . 1 . 2]" 1
146 1 15 TYR QB 1 20 GLN HA . . 3.790 3.277 3.185 3.364 . 0 0 "[ . 1 . 2]" 1
147 1 15 TYR QB 1 20 GLN QG . . 3.120 3.051 2.964 3.135 0.015 19 0 "[ . 1 . 2]" 1
148 1 16 GLY H 1 19 VAL HB . . 3.950 3.258 3.101 3.433 . 0 0 "[ . 1 . 2]" 1
149 1 16 GLY H 1 19 VAL MG2 . . 4.440 4.086 3.999 4.150 . 0 0 "[ . 1 . 2]" 1
150 1 16 GLY H 1 20 GLN HG2 . . 5.500 3.407 3.147 3.629 . 0 0 "[ . 1 . 2]" 1
151 1 16 GLY H 1 20 GLN HG3 . . 5.500 3.968 3.796 4.195 . 0 0 "[ . 1 . 2]" 1
152 1 16 GLY QA 1 19 VAL MG2 . . 4.260 2.109 1.964 2.277 . 0 0 "[ . 1 . 2]" 1
153 1 17 MET H 1 20 GLN HE21 . . 5.410 5.399 5.281 5.444 0.034 18 0 "[ . 1 . 2]" 1
154 1 17 MET HA 1 20 GLN HE21 . . 4.060 3.003 2.893 3.149 . 0 0 "[ . 1 . 2]" 1
155 1 17 MET HA 1 21 LYS H . . 5.160 4.835 4.686 4.944 . 0 0 "[ . 1 . 2]" 1
156 1 17 MET HA 1 21 LYS QE . . 4.880 4.384 3.621 4.797 . 0 0 "[ . 1 . 2]" 1
157 1 18 GLY H 1 19 VAL H . . 4.260 2.371 2.360 2.377 . 0 0 "[ . 1 . 2]" 1
158 1 18 GLY H 1 19 VAL HA . . 4.930 4.948 4.930 4.986 0.056 15 0 "[ . 1 . 2]" 1
159 1 18 GLY H 1 19 VAL HB . . 5.500 4.718 4.616 4.835 . 0 0 "[ . 1 . 2]" 1
160 1 18 GLY H 1 19 VAL MG2 . . 4.190 3.696 3.562 3.814 . 0 0 "[ . 1 . 2]" 1
161 1 18 GLY H 1 20 GLN HE21 . . 5.500 5.261 5.051 5.510 0.010 14 0 "[ . 1 . 2]" 1
162 1 18 GLY H 1 21 LYS QE . . 4.290 4.212 3.822 4.306 0.016 13 0 "[ . 1 . 2]" 1
163 1 18 GLY HA2 1 21 LYS H . . 3.380 3.377 3.340 3.423 0.043 20 0 "[ . 1 . 2]" 1
164 1 18 GLY HA2 1 21 LYS QD . . 5.130 3.664 2.601 4.261 . 0 0 "[ . 1 . 2]" 1
165 1 19 VAL H 1 19 VAL HB . . 3.460 2.580 2.535 2.653 . 0 0 "[ . 1 . 2]" 1
166 1 19 VAL H 1 19 VAL MG2 . . 3.570 2.232 2.119 2.288 . 0 0 "[ . 1 . 2]" 1
167 1 19 VAL H 1 21 LYS H . . 3.730 3.725 3.711 3.742 0.012 20 0 "[ . 1 . 2]" 1
168 1 19 VAL HA 1 21 LYS H . . 4.950 4.193 4.035 4.311 . 0 0 "[ . 1 . 2]" 1
169 1 19 VAL HA 1 22 ALA H . . 4.440 3.817 3.603 3.957 . 0 0 "[ . 1 . 2]" 1
170 1 19 VAL HA 1 22 ALA MB . . 5.140 3.338 2.991 3.715 . 0 0 "[ . 1 . 2]" 1
171 1 19 VAL HB 1 20 GLN H . . 3.560 2.117 2.088 2.131 . 0 0 "[ . 1 . 2]" 1
172 1 19 VAL MG1 1 20 GLN H . . 4.850 2.999 2.906 3.142 . 0 0 "[ . 1 . 2]" 1
173 1 19 VAL MG1 1 22 ALA H . . 5.500 4.667 4.548 4.780 . 0 0 "[ . 1 . 2]" 1
174 1 19 VAL MG2 1 20 GLN H . . 4.650 3.635 3.559 3.671 . 0 0 "[ . 1 . 2]" 1
175 1 20 GLN H 1 20 GLN HB3 . . 3.750 2.599 2.547 2.633 . 0 0 "[ . 1 . 2]" 1
176 1 20 GLN H 1 20 GLN HG2 . . 4.410 3.135 2.924 3.319 . 0 0 "[ . 1 . 2]" 1
177 1 20 GLN H 1 20 GLN HG3 . . 4.410 2.081 1.956 2.270 . 0 0 "[ . 1 . 2]" 1
178 1 20 GLN HA 1 23 ILE H . . 4.750 3.797 3.689 3.947 . 0 0 "[ . 1 . 2]" 1
179 1 20 GLN HA 1 23 ILE HB . . 4.950 4.450 4.146 4.550 . 0 0 "[ . 1 . 2]" 1
180 1 20 GLN HB2 1 21 LYS H . . 4.400 3.977 3.931 4.048 . 0 0 "[ . 1 . 2]" 1
181 1 20 GLN HB3 1 21 LYS H . . 4.810 4.126 4.093 4.169 . 0 0 "[ . 1 . 2]" 1
182 1 20 GLN HE21 1 21 LYS QE . . 4.250 3.893 2.786 4.261 0.011 13 0 "[ . 1 . 2]" 1
183 1 20 GLN HG2 1 21 LYS H . . 5.500 4.049 3.987 4.097 . 0 0 "[ . 1 . 2]" 1
184 1 20 GLN HG3 1 21 LYS H . . 5.500 2.394 2.272 2.510 . 0 0 "[ . 1 . 2]" 1
185 1 21 LYS H 1 21 LYS HB2 . . 3.760 2.443 2.087 2.728 . 0 0 "[ . 1 . 2]" 1
186 1 21 LYS H 1 21 LYS QB . . 3.210 2.204 2.057 2.268 . 0 0 "[ . 1 . 2]" 1
187 1 21 LYS H 1 21 LYS HB3 . . 3.760 2.652 2.394 3.119 . 0 0 "[ . 1 . 2]" 1
188 1 21 LYS H 1 22 ALA H . . 3.210 2.555 2.414 2.633 . 0 0 "[ . 1 . 2]" 1
189 1 21 LYS H 1 22 ALA MB . . 4.710 4.214 4.079 4.287 . 0 0 "[ . 1 . 2]" 1
190 1 21 LYS H 1 24 ASN HB2 . . 5.500 5.231 4.921 5.499 . 0 0 "[ . 1 . 2]" 1
191 1 21 LYS HA 1 23 ILE H . . 4.040 4.041 4.039 4.043 0.003 19 0 "[ . 1 . 2]" 1
192 1 21 LYS HA 1 24 ASN H . . 3.760 3.038 2.941 3.108 . 0 0 "[ . 1 . 2]" 1
193 1 21 LYS HA 1 24 ASN HB2 . . 4.440 2.450 2.131 2.731 . 0 0 "[ . 1 . 2]" 1
194 1 21 LYS HA 1 24 ASN HB3 . . 4.790 4.020 3.745 4.218 . 0 0 "[ . 1 . 2]" 1
195 1 21 LYS HA 1 25 ASP H . . 4.180 4.175 4.092 4.183 0.003 17 0 "[ . 1 . 2]" 1
196 1 21 LYS QB 1 22 ALA H . . 3.820 2.904 2.792 2.977 . 0 0 "[ . 1 . 2]" 1
197 1 21 LYS QB 1 25 ASP H . . 5.340 4.845 4.545 5.046 . 0 0 "[ . 1 . 2]" 1
198 1 21 LYS HG2 1 25 ASP H . . 5.500 4.153 3.498 5.443 . 0 0 "[ . 1 . 2]" 1
199 1 21 LYS HG3 1 25 ASP H . . 5.500 4.312 3.588 5.504 0.004 19 0 "[ . 1 . 2]" 1
200 1 22 ALA H 1 22 ALA MB . . 3.450 2.193 2.182 2.201 . 0 0 "[ . 1 . 2]" 1
201 1 22 ALA H 1 23 ILE H . . 3.640 2.816 2.782 2.826 . 0 0 "[ . 1 . 2]" 1
202 1 22 ALA H 1 23 ILE QG . . 4.220 4.188 4.130 4.222 0.002 18 0 "[ . 1 . 2]" 1
203 1 22 ALA H 1 24 ASN H . . 4.750 3.980 3.890 4.031 . 0 0 "[ . 1 . 2]" 1
204 1 22 ALA H 1 24 ASN HB2 . . 5.500 5.102 4.889 5.285 . 0 0 "[ . 1 . 2]" 1
205 1 22 ALA HA 1 25 ASP H . . 4.190 3.519 3.416 3.732 . 0 0 "[ . 1 . 2]" 1
206 1 22 ALA HA 1 25 ASP HB2 . . 3.900 3.156 2.588 3.625 . 0 0 "[ . 1 . 2]" 1
207 1 22 ALA HA 1 25 ASP QB . . 3.320 2.877 2.552 3.244 . 0 0 "[ . 1 . 2]" 1
208 1 22 ALA HA 1 25 ASP HB3 . . 3.900 3.463 3.097 3.898 . 0 0 "[ . 1 . 2]" 1
209 1 22 ALA MB 1 23 ILE H . . 3.890 2.541 2.527 2.574 . 0 0 "[ . 1 . 2]" 1
210 1 22 ALA MB 1 24 ASN H . . 5.500 4.318 4.283 4.332 . 0 0 "[ . 1 . 2]" 1
211 1 23 ILE H 1 23 ILE HB . . 3.300 2.602 2.561 2.624 . 0 0 "[ . 1 . 2]" 1
212 1 23 ILE H 1 23 ILE MD . . 5.060 3.386 3.020 3.595 . 0 0 "[ . 1 . 2]" 1
213 1 23 ILE H 1 23 ILE HG12 . . 4.080 2.812 2.007 3.458 . 0 0 "[ . 1 . 2]" 1
214 1 23 ILE H 1 23 ILE QG . . 3.260 2.033 1.983 2.092 . 0 0 "[ . 1 . 2]" 1
215 1 23 ILE H 1 23 ILE HG13 . . 4.080 2.658 2.001 3.619 . 0 0 "[ . 1 . 2]" 1
216 1 23 ILE H 1 24 ASN H . . 3.890 2.465 2.358 2.535 . 0 0 "[ . 1 . 2]" 1
217 1 23 ILE H 1 24 ASN HA . . 5.170 5.098 4.990 5.166 . 0 0 "[ . 1 . 2]" 1
218 1 23 ILE H 1 24 ASN HB2 . . 5.500 4.680 4.433 4.871 . 0 0 "[ . 1 . 2]" 1
219 1 23 ILE H 1 25 ASP QB . . 5.340 4.897 4.824 5.048 . 0 0 "[ . 1 . 2]" 1
220 1 23 ILE HA 1 26 ARG H . . 5.250 3.866 3.421 4.023 . 0 0 "[ . 1 . 2]" 1
221 1 23 ILE HA 1 26 ARG QB . . 4.350 3.827 2.903 4.332 . 0 0 "[ . 1 . 2]" 1
222 1 23 ILE HB 1 24 ASN H . . 3.590 3.006 2.958 3.083 . 0 0 "[ . 1 . 2]" 1
223 1 23 ILE QG 1 24 ASN H . . 5.340 3.991 3.949 4.042 . 0 0 "[ . 1 . 2]" 1
224 1 23 ILE MG 1 24 ASN H . . 5.430 3.850 3.779 3.934 . 0 0 "[ . 1 . 2]" 1
225 1 23 ILE MG 1 24 ASN HA . . 5.500 3.780 3.673 3.941 . 0 0 "[ . 1 . 2]" 1
226 1 23 ILE MG 1 24 ASN QD . . 4.770 3.653 3.277 3.987 . 0 0 "[ . 1 . 2]" 1
227 1 24 ASN H 1 24 ASN HB2 . . 3.440 2.443 2.278 2.568 . 0 0 "[ . 1 . 2]" 1
228 1 24 ASN H 1 24 ASN HB3 . . 3.710 3.604 3.555 3.627 . 0 0 "[ . 1 . 2]" 1
229 1 24 ASN H 1 24 ASN QD . . 5.040 2.750 1.898 3.490 . 0 0 "[ . 1 . 2]" 1
230 1 24 ASN H 1 25 ASP H . . 3.580 2.373 2.357 2.395 . 0 0 "[ . 1 . 2]" 1
231 1 24 ASN H 1 25 ASP HA . . 5.360 4.984 4.938 5.028 . 0 0 "[ . 1 . 2]" 1
232 1 24 ASN H 1 25 ASP QB . . 4.570 4.112 4.025 4.143 . 0 0 "[ . 1 . 2]" 1
233 1 24 ASN HB2 1 25 ASP H . . 3.360 2.894 2.738 3.065 . 0 0 "[ . 1 . 2]" 1
234 1 24 ASN HB2 1 28 LYS H . . 5.500 5.415 4.884 5.501 0.001 18 0 "[ . 1 . 2]" 1
235 1 24 ASN HB2 1 28 LYS HA . . 4.160 3.870 3.583 4.165 0.005 19 0 "[ . 1 . 2]" 1
236 1 24 ASN HB3 1 25 ASP H . . 4.030 3.848 3.710 4.002 . 0 0 "[ . 1 . 2]" 1
237 1 24 ASN HB3 1 28 LYS H . . 5.500 4.196 3.956 4.373 . 0 0 "[ . 1 . 2]" 1
238 1 25 ASP H 1 25 ASP HB2 . . 3.670 2.401 2.066 2.701 . 0 0 "[ . 1 . 2]" 1
239 1 25 ASP H 1 25 ASP QB . . 3.020 2.206 2.045 2.257 . 0 0 "[ . 1 . 2]" 1
240 1 25 ASP H 1 25 ASP HB3 . . 3.670 2.717 2.377 3.285 . 0 0 "[ . 1 . 2]" 1
241 1 25 ASP H 1 26 ARG H . . 3.680 2.694 2.380 2.775 . 0 0 "[ . 1 . 2]" 1
242 1 25 ASP H 1 26 ARG QB . . 5.340 4.768 4.282 5.028 . 0 0 "[ . 1 . 2]" 1
243 1 25 ASP H 1 28 LYS H . . 5.500 5.302 4.295 5.524 0.024 7 0 "[ . 1 . 2]" 1
244 1 25 ASP HA 1 28 LYS H . . 5.230 4.915 3.961 5.139 . 0 0 "[ . 1 . 2]" 1
245 1 25 ASP HB2 1 26 ARG H . . 4.740 3.909 3.437 4.156 . 0 0 "[ . 1 . 2]" 1
246 1 25 ASP HB3 1 26 ARG H . . 4.740 2.944 2.770 3.304 . 0 0 "[ . 1 . 2]" 1
247 1 26 ARG H 1 26 ARG QB . . 3.160 2.423 2.147 2.770 . 0 0 "[ . 1 . 2]" 1
248 1 26 ARG H 1 26 ARG HD2 . . 5.500 4.579 3.837 5.234 . 0 0 "[ . 1 . 2]" 1
249 1 26 ARG H 1 26 ARG HD3 . . 5.500 4.693 3.472 5.289 . 0 0 "[ . 1 . 2]" 1
250 1 26 ARG H 1 26 ARG QG . . 3.210 2.629 1.956 3.120 . 0 0 "[ . 1 . 2]" 1
251 1 26 ARG HA 1 26 ARG HD2 . . 5.500 3.858 2.012 4.837 . 0 0 "[ . 1 . 2]" 1
252 1 26 ARG HA 1 26 ARG HD3 . . 5.500 4.040 2.228 5.489 . 0 0 "[ . 1 . 2]" 1
253 1 27 ARG H 1 27 ARG HB2 . . 4.090 2.937 2.535 3.829 . 0 0 "[ . 1 . 2]" 1
254 1 27 ARG H 1 27 ARG QB . . 3.380 2.719 2.493 3.219 . 0 0 "[ . 1 . 2]" 1
255 1 27 ARG H 1 27 ARG HB3 . . 4.090 3.478 2.873 3.866 . 0 0 "[ . 1 . 2]" 1
256 1 27 ARG H 1 27 ARG HG2 . . 5.500 4.205 2.362 5.203 . 0 0 "[ . 1 . 2]" 1
257 1 27 ARG H 1 27 ARG QG . . 4.750 3.641 2.281 4.369 . 0 0 "[ . 1 . 2]" 1
258 1 27 ARG H 1 27 ARG HG3 . . 5.500 4.173 3.007 5.116 . 0 0 "[ . 1 . 2]" 1
259 1 27 ARG HA 1 27 ARG HD2 . . 5.270 3.979 2.308 4.866 . 0 0 "[ . 1 . 2]" 1
260 1 27 ARG HA 1 27 ARG QD . . 4.620 3.413 2.004 4.247 . 0 0 "[ . 1 . 2]" 1
261 1 27 ARG HA 1 27 ARG HD3 . . 5.270 3.907 2.015 4.806 . 0 0 "[ . 1 . 2]" 1
262 1 27 ARG HA 1 28 LYS H . . 3.190 2.484 2.342 2.971 . 0 0 "[ . 1 . 2]" 1
263 1 28 LYS H 1 28 LYS HB2 . . 4.150 3.535 2.604 3.649 . 0 0 "[ . 1 . 2]" 1
264 1 28 LYS H 1 28 LYS QB . . 3.590 2.630 2.395 3.367 . 0 0 "[ . 1 . 2]" 1
265 1 28 LYS H 1 28 LYS HB3 . . 4.150 2.826 2.433 4.033 . 0 0 "[ . 1 . 2]" 1
266 1 28 LYS H 1 28 LYS HD2 . . 4.590 3.638 2.117 4.575 . 0 0 "[ . 1 . 2]" 1
267 1 28 LYS H 1 28 LYS QD . . 3.910 3.023 1.935 3.817 . 0 0 "[ . 1 . 2]" 1
268 1 28 LYS H 1 28 LYS HD3 . . 4.590 3.471 1.963 4.621 0.031 11 0 "[ . 1 . 2]" 1
269 1 28 LYS H 1 28 LYS HE2 . . 5.500 4.914 2.680 5.530 0.030 11 0 "[ . 1 . 2]" 1
270 1 28 LYS H 1 28 LYS HE3 . . 5.500 4.796 3.224 5.498 . 0 0 "[ . 1 . 2]" 1
271 1 28 LYS H 1 28 LYS HG2 . . 4.390 2.589 1.954 4.390 0.000 19 0 "[ . 1 . 2]" 1
272 1 28 LYS H 1 28 LYS QG . . 3.790 2.312 1.906 2.990 . 0 0 "[ . 1 . 2]" 1
273 1 28 LYS H 1 28 LYS HG3 . . 4.390 3.419 1.922 4.220 . 0 0 "[ . 1 . 2]" 1
274 1 29 LYS H 1 29 LYS QB . . 3.570 2.541 2.126 3.385 . 0 0 "[ . 1 . 2]" 1
275 1 29 LYS H 1 29 LYS QG . . 4.520 3.522 2.238 4.285 . 0 0 "[ . 1 . 2]" 1
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