NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
544333 |
2ll5   |
18023 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ll5
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 174
_Distance_constraint_stats_list.Viol_count 1907
_Distance_constraint_stats_list.Viol_total 10258.915
_Distance_constraint_stats_list.Viol_max 1.108
_Distance_constraint_stats_list.Viol_rms 0.1328
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0541
_Distance_constraint_stats_list.Viol_average_violations_only 0.1630
_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 22.209 0.405 22 0 "[ . 1 . 2 . 3 ]"
1 2 ASP 30.839 0.534 12 1 "[ . 1 + . 2 . 3 ]"
1 3 ALA 34.661 0.556 12 33 [***********+****-****************]
1 4 TYR 76.660 1.108 21 33 [******-*************+************]
1 5 ALA 39.582 0.534 12 1 "[ . 1 + . 2 . 3 ]"
1 6 GLN 26.980 0.462 29 0 "[ . 1 . 2 . 3 ]"
1 7 TRP 43.564 0.529 15 27 "[***-**********+ ***** ** **** *]"
1 8 LEU 96.868 1.108 21 33 [***-****************+************]
1 9 ALA 11.884 0.245 26 0 "[ . 1 . 2 . 3 ]"
1 10 ASP 1.034 0.087 26 0 "[ . 1 . 2 . 3 ]"
1 11 GLY 0.565 0.062 9 0 "[ . 1 . 2 . 3 ]"
1 12 GLY 4.574 0.134 27 0 "[ . 1 . 2 . 3 ]"
1 13 PRO 10.511 0.134 27 0 "[ . 1 . 2 . 3 ]"
1 14 SER 5.504 0.299 15 0 "[ . 1 . 2 . 3 ]"
1 15 SER 5.151 0.127 33 0 "[ . 1 . 2 . 3 ]"
1 16 GLY 0.633 0.060 1 0 "[ . 1 . 2 . 3 ]"
1 17 ARG 25.848 0.372 15 0 "[ . 1 . 2 . 3 ]"
1 18 PRO 11.819 0.303 26 0 "[ . 1 . 2 . 3 ]"
1 19 PRO 26.529 0.334 17 0 "[ . 1 . 2 . 3 ]"
1 20 PRO 11.589 0.323 26 0 "[ . 1 . 2 . 3 ]"
1 21 SER 3.479 0.307 5 0 "[ . 1 . 2 . 3 ]"
1 22 GLY 6.320 0.229 8 0 "[ . 1 . 2 . 3 ]"
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 H1 1 1 GLY QA 2.860 2.470 3.370 2.391 2.188 2.507 0.282 27 0 "[ . 1 . 2 . 3 ]" 1
2 1 1 GLY H1 1 2 ASP H 3.700 3.050 4.280 4.082 2.994 4.406 0.126 11 0 "[ . 1 . 2 . 3 ]" 1
3 1 1 GLY H1 1 22 GLY H 3.840 3.140 4.480 4.007 3.078 4.421 0.062 27 0 "[ . 1 . 2 . 3 ]" 1
4 1 1 GLY H1 1 22 GLY QA 2.680 2.350 3.150 2.201 2.121 2.737 0.229 8 0 "[ . 1 . 2 . 3 ]" 1
5 1 1 GLY QA 1 2 ASP H 3.120 2.650 3.700 2.303 2.245 2.513 0.405 22 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 ASP H 1 2 ASP HA 3.420 2.850 3.890 2.833 2.792 2.888 0.058 10 0 "[ . 1 . 2 . 3 ]" 1
7 1 2 ASP H 1 2 ASP QB 3.170 2.680 3.760 2.445 2.286 3.398 0.394 7 0 "[ . 1 . 2 . 3 ]" 1
8 1 2 ASP H 1 3 ALA H 3.170 2.680 3.560 2.656 2.559 2.769 0.121 20 0 "[ . 1 . 2 . 3 ]" 1
9 1 2 ASP HA 1 2 ASP QB 2.790 2.420 3.290 2.370 2.162 2.543 0.258 3 0 "[ . 1 . 2 . 3 ]" 1
10 1 2 ASP HA 1 3 ALA H 3.890 3.170 4.550 3.458 3.287 3.603 . 0 0 "[ . 1 . 2 . 3 ]" 1
11 1 2 ASP HA 1 5 ALA H 3.290 2.760 3.720 3.415 3.089 3.779 0.059 3 0 "[ . 1 . 2 . 3 ]" 1
12 1 2 ASP HA 1 5 ALA MB 3.680 3.140 4.110 3.190 2.606 3.439 0.534 12 1 "[ . 1 + . 2 . 3 ]" 1
13 1 2 ASP QB 1 3 ALA H 3.320 2.790 3.950 3.106 2.393 3.536 0.397 19 0 "[ . 1 . 2 . 3 ]" 1
14 1 3 ALA H 1 3 ALA HA 3.120 2.650 3.500 2.789 2.760 2.843 . 0 0 "[ . 1 . 2 . 3 ]" 1
15 1 3 ALA H 1 3 ALA MB 3.130 2.760 3.440 2.247 2.244 2.254 0.516 1 33 [+***************-****************] 1
16 1 3 ALA H 1 4 TYR H 3.000 2.570 3.340 2.750 2.568 2.833 0.002 17 0 "[ . 1 . 2 . 3 ]" 1
17 1 3 ALA HA 1 4 TYR H 4.040 3.280 4.780 3.526 3.491 3.545 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 3 ALA HA 1 6 GLN H 3.590 2.970 4.120 3.537 3.392 3.782 . 0 0 "[ . 1 . 2 . 3 ]" 1
19 1 3 ALA HA 1 6 GLN QB 3.630 3.000 4.380 3.122 2.898 3.422 0.102 8 0 "[ . 1 . 2 . 3 ]" 1
20 1 3 ALA MB 1 4 TYR H 3.740 3.180 4.190 2.721 2.624 2.836 0.556 12 9 "[ *. - * + . 2 **. ** 3 * ]" 1
21 1 4 TYR H 1 4 TYR HA 3.010 2.570 3.360 2.809 2.789 2.853 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 4 TYR H 1 4 TYR HB2 2.530 2.250 2.770 2.385 2.329 2.477 . 0 0 "[ . 1 . 2 . 3 ]" 1
23 1 4 TYR H 1 4 TYR HB3 2.660 2.330 2.930 2.704 2.626 2.762 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 4 TYR H 1 5 ALA H 2.610 2.300 2.870 2.693 2.553 2.754 . 0 0 "[ . 1 . 2 . 3 ]" 1
25 1 4 TYR HA 1 4 TYR HB2 2.720 2.380 3.000 2.541 2.513 2.569 . 0 0 "[ . 1 . 2 . 3 ]" 1
26 1 4 TYR HA 1 4 TYR QD 2.820 2.460 3.530 2.662 2.540 2.786 . 0 0 "[ . 1 . 2 . 3 ]" 1
27 1 4 TYR HA 1 5 ALA H 3.420 2.850 3.890 3.533 3.511 3.543 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 4 TYR HA 1 7 TRP HB3 2.490 2.220 2.730 2.350 2.216 2.566 0.004 3 0 "[ . 1 . 2 . 3 ]" 1
29 1 4 TYR HA 1 7 TRP HE3 3.530 2.930 4.240 3.694 3.381 3.984 . 0 0 "[ . 1 . 2 . 3 ]" 1
30 1 4 TYR HA 1 8 LEU H 3.540 2.940 4.050 4.057 4.032 4.076 0.026 32 0 "[ . 1 . 2 . 3 ]" 1
31 1 4 TYR HA 1 20 PRO HB2 3.480 2.900 3.970 3.641 3.341 3.983 0.013 22 0 "[ . 1 . 2 . 3 ]" 1
32 1 4 TYR HA 1 20 PRO HD2 3.030 2.590 3.380 2.543 2.493 2.619 0.097 27 0 "[ . 1 . 2 . 3 ]" 1
33 1 4 TYR HA 1 20 PRO QG 3.280 2.780 3.680 2.899 2.457 3.309 0.323 26 0 "[ . 1 . 2 . 3 ]" 1
34 1 4 TYR HB2 1 4 TYR QD 2.370 2.160 3.000 2.509 2.463 2.554 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 4 TYR HB2 1 5 ALA H 3.750 3.080 4.350 3.856 3.796 3.932 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 4 TYR HB3 1 4 TYR QD 2.430 2.200 3.070 2.320 2.297 2.347 . 0 0 "[ . 1 . 2 . 3 ]" 1
37 1 4 TYR HB3 1 5 ALA H 2.910 2.500 3.230 2.737 2.674 2.857 . 0 0 "[ . 1 . 2 . 3 ]" 1
38 1 4 TYR QD 1 5 ALA HA 3.480 2.910 4.360 3.801 3.556 3.896 . 0 0 "[ . 1 . 2 . 3 ]" 1
39 1 4 TYR QD 1 8 LEU QD 3.500 3.040 4.370 2.673 2.297 2.937 0.743 16 8 "[ . * * .+* 2* **. - 3 ]" 1
40 1 4 TYR QD 1 19 PRO HB2 3.050 2.620 3.810 3.302 3.173 3.405 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 4 TYR QD 1 19 PRO HB3 3.350 2.830 4.190 3.737 3.552 3.768 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 4 TYR QD 1 20 PRO HD2 2.860 2.490 3.570 2.591 2.284 2.922 0.206 13 0 "[ . 1 . 2 . 3 ]" 1
43 1 4 TYR QE 1 8 LEU QD 3.160 3.120 3.970 2.048 2.012 2.124 1.108 21 33 [-*******************+************] 1
44 1 4 TYR QE 1 8 LEU HG 4.030 3.290 5.130 3.422 3.185 3.581 0.105 22 0 "[ . 1 . 2 . 3 ]" 1
45 1 4 TYR QE 1 19 PRO HB2 2.960 2.560 3.700 2.735 2.403 2.959 0.157 19 0 "[ . 1 . 2 . 3 ]" 1
46 1 4 TYR QE 1 19 PRO HB3 3.380 2.850 4.230 2.607 2.516 2.980 0.334 17 0 "[ . 1 . 2 . 3 ]" 1
47 1 5 ALA H 1 5 ALA HA 2.830 2.450 3.140 2.798 2.792 2.805 . 0 0 "[ . 1 . 2 . 3 ]" 1
48 1 5 ALA H 1 5 ALA MB 2.760 2.510 3.010 2.207 2.053 2.243 0.457 23 0 "[ . 1 . 2 . 3 ]" 1
49 1 5 ALA HA 1 5 ALA MB 2.710 2.470 2.950 2.123 2.084 2.131 0.386 23 0 "[ . 1 . 2 . 3 ]" 1
50 1 5 ALA HA 1 6 GLN H 3.670 3.020 4.230 3.558 3.538 3.571 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 5 ALA HA 1 8 LEU QB 3.340 2.800 3.780 3.362 2.882 3.614 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 5 ALA HA 1 8 LEU QD 3.670 3.130 4.100 3.075 2.807 3.274 0.323 32 0 "[ . 1 . 2 . 3 ]" 1
53 1 5 ALA MB 1 6 GLN H 3.250 2.840 3.590 2.468 2.378 2.581 0.462 29 0 "[ . 1 . 2 . 3 ]" 1
54 1 6 GLN H 1 6 GLN HA 2.830 2.450 3.140 2.853 2.823 2.872 . 0 0 "[ . 1 . 2 . 3 ]" 1
55 1 6 GLN H 1 6 GLN QB 2.670 2.340 3.140 2.262 2.071 2.435 0.269 8 0 "[ . 1 . 2 . 3 ]" 1
56 1 6 GLN H 1 6 GLN QG 3.290 2.770 3.920 2.829 2.456 3.437 0.314 5 0 "[ . 1 . 2 . 3 ]" 1
57 1 6 GLN HA 1 6 GLN QB 3.030 2.590 3.580 2.449 2.374 2.541 0.216 28 0 "[ . 1 . 2 . 3 ]" 1
58 1 6 GLN HA 1 6 GLN QG 2.660 2.330 3.130 2.309 2.071 2.753 0.259 21 0 "[ . 1 . 2 . 3 ]" 1
59 1 6 GLN HA 1 7 TRP H 3.110 2.640 3.480 3.511 3.499 3.528 0.048 16 0 "[ . 1 . 2 . 3 ]" 1
60 1 6 GLN HA 1 9 ALA H 3.220 2.720 3.620 3.303 3.222 3.415 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 6 GLN HA 1 9 ALA MB 2.480 2.230 3.730 2.359 2.176 2.540 0.054 11 0 "[ . 1 . 2 . 3 ]" 1
62 1 6 GLN QB 1 7 TRP H 3.240 2.730 3.850 2.764 2.607 2.876 0.123 16 0 "[ . 1 . 2 . 3 ]" 1
63 1 7 TRP H 1 7 TRP HA 3.030 2.590 3.380 2.796 2.788 2.808 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 7 TRP H 1 7 TRP HB2 2.580 2.280 2.830 2.502 2.427 2.604 . 0 0 "[ . 1 . 2 . 3 ]" 1
65 1 7 TRP H 1 7 TRP HB3 2.560 2.260 2.810 2.542 2.450 2.605 . 0 0 "[ . 1 . 2 . 3 ]" 1
66 1 7 TRP H 1 8 LEU H 2.720 2.380 3.000 2.768 2.717 2.802 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 7 TRP HA 1 7 TRP HB2 2.880 2.490 3.200 2.464 2.423 2.490 0.067 32 0 "[ . 1 . 2 . 3 ]" 1
68 1 7 TRP HA 1 7 TRP HD1 2.970 2.550 3.510 2.826 2.746 2.979 . 0 0 "[ . 1 . 2 . 3 ]" 1
69 1 7 TRP HA 1 8 LEU H 3.800 3.110 4.420 3.561 3.552 3.568 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 7 TRP HA 1 10 ASP H 3.390 2.840 3.850 3.560 3.408 3.643 . 0 0 "[ . 1 . 2 . 3 ]" 1
71 1 7 TRP HA 1 10 ASP HB2 3.130 2.650 3.510 3.323 3.057 3.516 0.006 17 0 "[ . 1 . 2 . 3 ]" 1
72 1 7 TRP HA 1 10 ASP HB3 3.390 2.830 3.850 3.489 2.998 3.843 . 0 0 "[ . 1 . 2 . 3 ]" 1
73 1 7 TRP HB2 1 7 TRP HD1 2.650 2.330 3.120 2.834 2.768 2.866 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 7 TRP HB2 1 7 TRP HE3 3.320 2.790 3.950 3.952 3.918 4.001 0.051 27 0 "[ . 1 . 2 . 3 ]" 1
75 1 7 TRP HB2 1 20 PRO HD2 3.280 2.760 3.700 2.733 2.658 2.959 0.102 27 0 "[ . 1 . 2 . 3 ]" 1
76 1 7 TRP HB2 1 20 PRO HG3 4.000 3.300 5.500 3.676 3.292 4.135 0.008 24 0 "[ . 1 . 2 . 3 ]" 1
77 1 7 TRP HB3 1 7 TRP HD1 4.030 3.270 4.960 3.884 3.869 3.891 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 7 TRP HB3 1 7 TRP HE3 2.550 2.260 3.000 2.425 2.414 2.448 . 0 0 "[ . 1 . 2 . 3 ]" 1
79 1 7 TRP HB3 1 8 LEU H 2.780 2.420 3.070 2.519 2.457 2.616 . 0 0 "[ . 1 . 2 . 3 ]" 1
80 1 7 TRP HB3 1 20 PRO HD2 3.650 3.010 4.200 3.085 2.982 3.212 0.028 16 0 "[ . 1 . 2 . 3 ]" 1
81 1 7 TRP HB3 1 20 PRO HG2 4.000 3.300 5.500 3.903 3.562 4.352 . 0 0 "[ . 1 . 2 . 3 ]" 1
82 1 7 TRP HD1 1 17 ARG QB 2.910 2.500 3.630 2.956 2.410 3.291 0.090 8 0 "[ . 1 . 2 . 3 ]" 1
83 1 7 TRP HD1 1 17 ARG HE 3.490 2.900 4.180 3.441 2.876 4.190 0.024 26 0 "[ . 1 . 2 . 3 ]" 1
84 1 7 TRP HD1 1 17 ARG QG 2.770 2.410 3.460 2.665 2.083 3.131 0.327 33 0 "[ . 1 . 2 . 3 ]" 1
85 1 7 TRP HD1 1 19 PRO HA 3.310 2.780 3.940 3.940 3.743 3.996 0.056 16 0 "[ . 1 . 2 . 3 ]" 1
86 1 7 TRP HD1 1 20 PRO HD2 3.900 3.180 4.770 4.249 4.028 4.574 . 0 0 "[ . 1 . 2 . 3 ]" 1
87 1 7 TRP HD1 1 20 PRO HD3 2.880 2.480 3.400 3.161 2.939 3.425 0.025 26 0 "[ . 1 . 2 . 3 ]" 1
88 1 7 TRP HE1 1 13 PRO HA 4.000 3.600 5.500 4.261 4.020 4.580 . 0 0 "[ . 1 . 2 . 3 ]" 1
89 1 7 TRP HE1 1 17 ARG H 3.470 2.890 4.150 3.273 2.878 4.199 0.049 33 0 "[ . 1 . 2 . 3 ]" 1
90 1 7 TRP HE1 1 17 ARG QB 3.340 2.800 4.180 2.945 2.449 3.724 0.351 5 0 "[ . 1 . 2 . 3 ]" 1
91 1 7 TRP HE1 1 17 ARG QG 3.400 2.840 4.260 3.193 2.518 3.808 0.322 13 0 "[ . 1 . 2 . 3 ]" 1
92 1 7 TRP HE1 1 19 PRO HA 3.390 2.830 4.050 3.637 3.521 3.905 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 7 TRP HE3 1 8 LEU H 2.990 2.560 3.530 3.332 3.198 3.416 . 0 0 "[ . 1 . 2 . 3 ]" 1
94 1 7 TRP HE3 1 8 LEU HA 3.220 2.720 3.830 3.612 3.305 3.782 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 7 TRP HE3 1 8 LEU QD 3.400 2.940 4.010 2.457 2.411 2.892 0.529 15 27 "[***-**********+ ***** ** **** *]" 1
96 1 7 TRP HE3 1 8 LEU HG 2.880 2.480 3.400 2.450 2.429 2.469 0.051 19 0 "[ . 1 . 2 . 3 ]" 1
97 1 7 TRP HH2 1 7 TRP HZ3 1.990 . 2.550 2.443 2.440 2.445 . 0 0 "[ . 1 . 2 . 3 ]" 1
98 1 7 TRP HH2 1 13 PRO HA 3.580 2.960 4.310 3.957 3.670 4.263 . 0 0 "[ . 1 . 2 . 3 ]" 1
99 1 7 TRP HH2 1 13 PRO HD3 2.920 2.510 3.440 2.593 2.488 2.867 0.022 21 0 "[ . 1 . 2 . 3 ]" 1
100 1 7 TRP HH2 1 13 PRO HG3 3.120 2.650 3.700 2.632 2.606 2.649 0.044 33 0 "[ . 1 . 2 . 3 ]" 1
101 1 7 TRP HZ2 1 13 PRO HA 2.690 2.350 3.160 2.641 2.344 2.952 0.006 22 0 "[ . 1 . 2 . 3 ]" 1
102 1 7 TRP HZ2 1 13 PRO HB3 4.000 3.300 5.500 4.271 4.076 4.469 . 0 0 "[ . 1 . 2 . 3 ]" 1
103 1 7 TRP HZ2 1 13 PRO HG3 3.010 2.570 3.560 3.512 3.255 3.585 0.025 27 0 "[ . 1 . 2 . 3 ]" 1
104 1 7 TRP HZ2 1 19 PRO QD 3.080 2.640 3.640 2.574 2.343 2.990 0.297 30 0 "[ . 1 . 2 . 3 ]" 1
105 1 7 TRP HZ3 1 8 LEU QD 3.050 2.700 3.590 2.408 2.246 2.667 0.454 32 0 "[ . 1 . 2 . 3 ]" 1
106 1 8 LEU H 1 8 LEU HA 2.720 2.370 3.000 2.831 2.813 2.845 . 0 0 "[ . 1 . 2 . 3 ]" 1
107 1 8 LEU H 1 8 LEU QB . 2.680 2.740 2.357 2.224 2.403 0.456 22 0 "[ . 1 . 2 . 3 ]" 1
108 1 8 LEU H 1 8 LEU HG 2.690 2.360 2.960 2.473 2.349 2.813 0.011 26 0 "[ . 1 . 2 . 3 ]" 1
109 1 8 LEU H 1 9 ALA H 2.640 2.320 2.910 2.613 2.552 2.683 . 0 0 "[ . 1 . 2 . 3 ]" 1
110 1 8 LEU HA 1 8 LEU QB 2.790 2.490 3.090 2.410 2.392 2.467 0.098 25 0 "[ . 1 . 2 . 3 ]" 1
111 1 8 LEU HA 1 9 ALA H 3.600 2.980 4.130 3.535 3.522 3.544 . 0 0 "[ . 1 . 2 . 3 ]" 1
112 1 8 LEU HA 1 11 GLY H 3.710 3.050 4.290 3.845 3.627 4.113 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 8 LEU HA 1 12 GLY H 2.750 2.390 3.040 2.710 2.422 2.970 . 0 0 "[ . 1 . 2 . 3 ]" 1
114 1 8 LEU HA 1 12 GLY HA3 2.910 2.500 3.230 3.220 3.047 3.259 0.029 22 0 "[ . 1 . 2 . 3 ]" 1
115 1 8 LEU QB 1 9 ALA H 3.060 2.790 3.420 2.607 2.545 2.694 0.245 26 0 "[ . 1 . 2 . 3 ]" 1
116 1 9 ALA H 1 9 ALA HA 2.920 2.510 3.250 2.817 2.806 2.835 . 0 0 "[ . 1 . 2 . 3 ]" 1
117 1 9 ALA H 1 9 ALA MB 2.450 2.210 2.670 2.038 2.028 2.062 0.182 33 0 "[ . 1 . 2 . 3 ]" 1
118 1 9 ALA HA 1 9 ALA MB 2.220 2.050 2.410 2.075 2.073 2.081 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 9 ALA HA 1 10 ASP H 3.350 2.810 3.790 3.494 3.478 3.511 . 0 0 "[ . 1 . 2 . 3 ]" 1
120 1 9 ALA HA 1 11 GLY H 3.920 3.200 4.600 3.563 3.476 3.704 . 0 0 "[ . 1 . 2 . 3 ]" 1
121 1 10 ASP H 1 10 ASP HA 3.080 2.620 3.450 2.887 2.855 2.907 . 0 0 "[ . 1 . 2 . 3 ]" 1
122 1 10 ASP H 1 10 ASP HB2 2.650 2.330 2.920 2.338 2.297 2.400 0.033 4 0 "[ . 1 . 2 . 3 ]" 1
123 1 10 ASP H 1 10 ASP HB3 3.070 2.610 3.430 2.864 2.744 2.941 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 10 ASP H 1 11 GLY H 2.740 2.390 3.020 2.677 2.592 2.784 . 0 0 "[ . 1 . 2 . 3 ]" 1
125 1 10 ASP H 1 12 GLY H 3.620 2.990 4.160 3.406 3.235 3.704 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 10 ASP HA 1 11 GLY H 3.800 3.110 4.420 3.229 3.098 3.383 0.012 17 0 "[ . 1 . 2 . 3 ]" 1
127 1 10 ASP HB3 1 12 GLY H 4.000 3.600 5.500 3.636 3.513 3.872 0.087 26 0 "[ . 1 . 2 . 3 ]" 1
128 1 11 GLY H 1 11 GLY HA2 2.500 2.230 2.740 2.401 2.332 2.540 . 0 0 "[ . 1 . 2 . 3 ]" 1
129 1 11 GLY H 1 11 GLY HA3 3.110 2.640 3.480 2.935 2.904 2.955 . 0 0 "[ . 1 . 2 . 3 ]" 1
130 1 11 GLY H 1 12 GLY H 2.490 2.220 2.730 2.275 2.158 2.447 0.062 9 0 "[ . 1 . 2 . 3 ]" 1
131 1 11 GLY HA3 1 12 GLY H 3.660 3.020 4.220 3.372 3.195 3.463 . 0 0 "[ . 1 . 2 . 3 ]" 1
132 1 12 GLY H 1 12 GLY HA2 2.480 2.210 2.720 2.293 2.290 2.296 . 0 0 "[ . 1 . 2 . 3 ]" 1
133 1 12 GLY H 1 12 GLY HA3 2.900 2.500 3.220 2.789 2.769 2.821 . 0 0 "[ . 1 . 2 . 3 ]" 1
134 1 12 GLY HA3 1 13 PRO HD2 2.640 2.320 2.910 2.319 2.302 2.346 0.018 14 0 "[ . 1 . 2 . 3 ]" 1
135 1 12 GLY HA3 1 13 PRO HD3 2.710 2.370 2.990 2.283 2.236 2.331 0.134 27 0 "[ . 1 . 2 . 3 ]" 1
136 1 12 GLY HA3 1 14 SER H 4.000 3.400 5.500 3.749 3.644 3.871 . 0 0 "[ . 1 . 2 . 3 ]" 1
137 1 13 PRO HA 1 13 PRO HB3 2.800 2.430 3.100 2.321 2.319 2.326 0.111 6 0 "[ . 1 . 2 . 3 ]" 1
138 1 13 PRO HA 1 13 PRO QG 3.550 2.960 4.030 2.881 2.862 2.896 0.098 32 0 "[ . 1 . 2 . 3 ]" 1
139 1 13 PRO HA 1 14 SER H 3.840 3.140 4.480 3.554 3.533 3.567 . 0 0 "[ . 1 . 2 . 3 ]" 1
140 1 13 PRO HB2 1 13 PRO HD3 3.830 3.140 4.460 3.873 3.863 3.881 . 0 0 "[ . 1 . 2 . 3 ]" 1
141 1 13 PRO HD2 1 14 SER H 3.570 2.960 4.090 2.954 2.912 2.994 0.048 31 0 "[ . 1 . 2 . 3 ]" 1
142 1 13 PRO HD3 1 14 SER H 3.770 3.090 4.370 4.141 4.109 4.183 . 0 0 "[ . 1 . 2 . 3 ]" 1
143 1 14 SER H 1 14 SER HA 2.960 2.540 3.300 2.794 2.758 2.845 . 0 0 "[ . 1 . 2 . 3 ]" 1
144 1 14 SER H 1 14 SER QB 2.920 2.530 3.230 2.399 2.231 2.620 0.299 15 0 "[ . 1 . 2 . 3 ]" 1
145 1 14 SER H 1 15 SER H 2.630 2.310 2.890 2.754 2.603 2.891 0.001 33 0 "[ . 1 . 2 . 3 ]" 1
146 1 14 SER HA 1 14 SER QB 2.490 2.240 2.720 2.320 2.177 2.413 0.063 25 0 "[ . 1 . 2 . 3 ]" 1
147 1 14 SER HA 1 15 SER H 3.430 2.860 3.900 3.526 3.479 3.567 . 0 0 "[ . 1 . 2 . 3 ]" 1
148 1 14 SER HA 1 16 GLY H 4.150 3.350 4.950 4.009 3.831 4.438 . 0 0 "[ . 1 . 2 . 3 ]" 1
149 1 15 SER H 1 15 SER HA 2.740 2.390 3.030 2.766 2.740 2.792 . 0 0 "[ . 1 . 2 . 3 ]" 1
150 1 15 SER H 1 15 SER HB2 3.080 2.620 3.450 3.559 3.553 3.577 0.127 33 0 "[ . 1 . 2 . 3 ]" 1
151 1 15 SER H 1 15 SER HB3 2.710 2.370 2.990 2.358 2.314 2.581 0.056 4 0 "[ . 1 . 2 . 3 ]" 1
152 1 15 SER H 1 16 GLY H 2.760 2.400 3.050 2.802 2.736 2.880 . 0 0 "[ . 1 . 2 . 3 ]" 1
153 1 15 SER HA 1 16 GLY H 3.610 2.980 4.150 3.525 3.504 3.553 . 0 0 "[ . 1 . 2 . 3 ]" 1
154 1 15 SER HB2 1 17 ARG H 3.520 2.920 4.030 3.987 3.218 4.087 0.057 24 0 "[ . 1 . 2 . 3 ]" 1
155 1 15 SER HB3 1 17 ARG H 4.100 3.600 5.600 4.445 4.194 4.657 . 0 0 "[ . 1 . 2 . 3 ]" 1
156 1 16 GLY HA2 1 17 ARG H 3.740 3.070 4.330 3.099 3.010 3.551 0.060 1 0 "[ . 1 . 2 . 3 ]" 1
157 1 16 GLY HA3 1 17 ARG H 3.490 2.900 3.980 3.419 2.846 3.503 0.054 27 0 "[ . 1 . 2 . 3 ]" 1
158 1 17 ARG H 1 17 ARG QB 3.330 2.790 3.970 2.681 2.418 3.264 0.372 15 0 "[ . 1 . 2 . 3 ]" 1
159 1 17 ARG HA 1 18 PRO HD2 2.960 2.560 3.700 2.511 2.438 2.593 0.122 10 0 "[ . 1 . 2 . 3 ]" 1
160 1 17 ARG HA 1 18 PRO HD3 2.710 2.370 2.990 2.320 2.182 2.363 0.188 32 0 "[ . 1 . 2 . 3 ]" 1
161 1 17 ARG QD 1 17 ARG HE 3.010 2.570 3.560 2.384 2.223 2.492 0.347 8 0 "[ . 1 . 2 . 3 ]" 1
162 1 18 PRO HA 1 18 PRO HB3 2.480 2.210 2.720 2.301 2.288 2.313 . 0 0 "[ . 1 . 2 . 3 ]" 1
163 1 18 PRO HA 1 19 PRO QD 2.500 2.250 2.730 1.994 1.947 2.062 0.303 26 0 "[ . 1 . 2 . 3 ]" 1
164 1 18 PRO HB3 1 19 PRO QD 3.380 2.850 3.810 3.197 2.833 3.408 0.017 25 0 "[ . 1 . 2 . 3 ]" 1
165 1 19 PRO HA 1 19 PRO HB3 2.760 2.400 3.050 2.302 2.295 2.311 0.105 10 0 "[ . 1 . 2 . 3 ]" 1
166 1 19 PRO HA 1 20 PRO HD2 2.520 2.240 2.760 2.382 2.259 2.544 . 0 0 "[ . 1 . 2 . 3 ]" 1
167 1 19 PRO HA 1 20 PRO HD3 2.360 2.130 2.580 2.074 1.999 2.125 0.131 22 0 "[ . 1 . 2 . 3 ]" 1
168 1 20 PRO HA 1 20 PRO HB2 3.040 2.590 3.400 2.981 2.918 2.998 . 0 0 "[ . 1 . 2 . 3 ]" 1
169 1 20 PRO HA 1 20 PRO HB3 2.790 2.420 3.090 2.314 2.283 2.329 0.137 22 0 "[ . 1 . 2 . 3 ]" 1
170 1 20 PRO HA 1 21 SER H 2.320 2.100 2.530 2.308 2.170 2.524 . 0 0 "[ . 1 . 2 . 3 ]" 1
171 1 21 SER H 1 21 SER HA 2.790 2.420 3.090 2.887 2.297 2.948 0.123 22 0 "[ . 1 . 2 . 3 ]" 1
172 1 21 SER H 1 21 SER QB 2.770 2.430 3.050 2.377 2.123 2.790 0.307 5 0 "[ . 1 . 2 . 3 ]" 1
173 1 21 SER HA 1 22 GLY H 2.740 2.390 3.030 2.532 2.318 2.972 0.072 1 0 "[ . 1 . 2 . 3 ]" 1
174 1 22 GLY H 1 22 GLY QA 2.490 2.220 2.930 2.283 2.191 2.499 0.029 26 0 "[ . 1 . 2 . 3 ]" 1
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