NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386273 |
1ljv   |
5379 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ljv
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 253
_Distance_constraint_stats_list.Viol_count 285
_Distance_constraint_stats_list.Viol_total 528.773
_Distance_constraint_stats_list.Viol_max 0.493
_Distance_constraint_stats_list.Viol_rms 0.0274
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0928
_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 3 LEU 0.142 0.142 20 0 "[ . 1 . 2]"
1 4 GLU 0.732 0.142 20 0 "[ . 1 . 2]"
1 5 PRO 0.943 0.135 15 0 "[ . 1 . 2]"
1 6 GLU 0.353 0.135 15 0 "[ . 1 . 2]"
1 7 TYR 0.044 0.044 15 0 "[ . 1 . 2]"
1 8 PRO 0.309 0.125 3 0 "[ . 1 . 2]"
1 9 GLY 0.542 0.125 3 0 "[ . 1 . 2]"
1 10 ASP 0.234 0.113 14 0 "[ . 1 . 2]"
1 11 ASN 1.007 0.493 1 0 "[ . 1 . 2]"
1 12 ALA 1.277 0.493 1 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PRO 1.995 0.190 6 0 "[ . 1 . 2]"
1 15 GLU 3.125 0.190 6 0 "[ . 1 . 2]"
1 16 GLN 1.122 0.115 7 0 "[ . 1 . 2]"
1 17 MET 3.051 0.172 15 0 "[ . 1 . 2]"
1 18 ALA 0.174 0.054 18 0 "[ . 1 . 2]"
1 19 GLN 1.989 0.172 15 0 "[ . 1 . 2]"
1 20 TYR 4.411 0.247 2 0 "[ . 1 . 2]"
1 21 ALA 0.114 0.054 18 0 "[ . 1 . 2]"
1 22 ALA 1.315 0.147 20 0 "[ . 1 . 2]"
1 23 GLU 0.363 0.070 17 0 "[ . 1 . 2]"
1 24 LEU 0.045 0.045 14 0 "[ . 1 . 2]"
1 25 ARG 5.558 0.252 6 0 "[ . 1 . 2]"
1 26 ARG 0.422 0.085 20 0 "[ . 1 . 2]"
1 27 TYR 0.158 0.158 19 0 "[ . 1 . 2]"
1 28 ILE 1.260 0.209 20 0 "[ . 1 . 2]"
1 29 ASN 0.349 0.085 20 0 "[ . 1 . 2]"
1 30 MET 0.747 0.158 19 0 "[ . 1 . 2]"
1 31 LEU 2.032 0.209 20 0 "[ . 1 . 2]"
1 32 THR 4.957 0.225 11 0 "[ . 1 . 2]"
1 33 ARG 2.158 0.225 11 0 "[ . 1 . 2]"
1 34 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 TYR 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 3 LEU HA 1 4 GLU H . . 3.420 2.304 2.079 3.562 0.142 20 0 "[ . 1 . 2]" 1
2 1 4 GLU HA 1 5 PRO HD2 . . 4.010 2.986 2.246 4.124 0.114 18 0 "[ . 1 . 2]" 1
3 1 4 GLU HA 1 5 PRO HD3 . . 4.010 2.758 2.140 4.058 0.048 6 0 "[ . 1 . 2]" 1
4 1 5 PRO HA 1 6 GLU H . . 3.210 2.581 2.132 3.345 0.135 15 0 "[ . 1 . 2]" 1
5 1 6 GLU H 1 6 GLU QB . . 3.860 2.774 2.234 3.340 . 0 0 "[ . 1 . 2]" 1
6 1 6 GLU HA 1 7 TYR H . . 3.080 2.312 2.074 2.809 . 0 0 "[ . 1 . 2]" 1
7 1 7 TYR H 1 7 TYR HB2 . . 4.040 2.933 2.028 4.084 0.044 15 0 "[ . 1 . 2]" 1
8 1 7 TYR H 1 7 TYR HB3 . . 4.040 3.335 2.931 3.790 . 0 0 "[ . 1 . 2]" 1
9 1 7 TYR HA 1 8 PRO HD2 . . 4.040 2.451 2.258 2.774 . 0 0 "[ . 1 . 2]" 1
10 1 7 TYR HA 1 8 PRO QD . . 3.720 2.161 2.071 2.423 . 0 0 "[ . 1 . 2]" 1
11 1 7 TYR HA 1 8 PRO HD3 . . 4.040 2.495 2.171 2.992 . 0 0 "[ . 1 . 2]" 1
12 1 7 TYR QB 1 8 PRO QD . . 6.320 3.452 2.151 3.939 . 0 0 "[ . 1 . 2]" 1
13 1 7 TYR HB2 1 8 PRO HD2 . . 7.250 4.521 3.751 5.215 . 0 0 "[ . 1 . 2]" 1
14 1 7 TYR HB2 1 8 PRO HD3 . . 7.250 4.829 4.583 5.029 . 0 0 "[ . 1 . 2]" 1
15 1 7 TYR HB3 1 8 PRO HD2 . . 7.250 4.136 2.195 5.006 . 0 0 "[ . 1 . 2]" 1
16 1 7 TYR HB3 1 8 PRO HD3 . . 7.250 4.607 3.371 5.047 . 0 0 "[ . 1 . 2]" 1
17 1 7 TYR QD 1 8 PRO QD . . 8.520 3.774 2.041 4.757 . 0 0 "[ . 1 . 2]" 1
18 1 8 PRO HA 1 9 GLY H . . 3.270 2.531 2.130 3.395 0.125 3 0 "[ . 1 . 2]" 1
19 1 9 GLY H 1 10 ASP H . . 4.320 3.750 2.335 4.433 0.113 14 0 "[ . 1 . 2]" 1
20 1 10 ASP H 1 10 ASP HB2 . . 4.110 3.271 2.473 3.954 . 0 0 "[ . 1 . 2]" 1
21 1 10 ASP H 1 10 ASP QB . . 3.890 2.895 2.409 3.351 . 0 0 "[ . 1 . 2]" 1
22 1 10 ASP H 1 10 ASP HB3 . . 4.110 3.419 2.580 3.992 . 0 0 "[ . 1 . 2]" 1
23 1 10 ASP HA 1 11 ASN H . . 3.390 2.337 2.150 2.525 . 0 0 "[ . 1 . 2]" 1
24 1 10 ASP HB2 1 11 ASN H . . 4.790 4.170 2.232 4.717 . 0 0 "[ . 1 . 2]" 1
25 1 10 ASP HB3 1 11 ASN H . . 4.790 4.078 2.490 4.599 . 0 0 "[ . 1 . 2]" 1
26 1 11 ASN H 1 11 ASN QB . . 3.850 3.112 2.790 3.456 . 0 0 "[ . 1 . 2]" 1
27 1 11 ASN H 1 12 ALA H . . 3.490 3.391 3.035 3.983 0.493 1 0 "[ . 1 . 2]" 1
28 1 11 ASN HA 1 12 ALA H . . 3.300 2.296 2.204 2.407 . 0 0 "[ . 1 . 2]" 1
29 1 12 ALA H 1 12 ALA HA . . 2.930 2.875 2.238 2.977 0.047 8 0 "[ . 1 . 2]" 1
30 1 12 ALA HA 1 13 THR H . . 2.680 2.426 2.116 2.643 . 0 0 "[ . 1 . 2]" 1
31 1 12 ALA MB 1 15 GLU QG . . 7.090 4.812 3.686 5.278 . 0 0 "[ . 1 . 2]" 1
32 1 12 ALA MB 1 17 MET HG2 . . 6.530 4.985 4.434 5.379 . 0 0 "[ . 1 . 2]" 1
33 1 12 ALA MB 1 17 MET HG3 . . 6.530 4.884 3.674 5.501 . 0 0 "[ . 1 . 2]" 1
34 1 13 THR H 1 13 THR MG . . 2.800 2.152 2.044 2.288 . 0 0 "[ . 1 . 2]" 1
35 1 13 THR HA 1 13 THR MG . . 2.680 2.347 2.325 2.392 . 0 0 "[ . 1 . 2]" 1
36 1 13 THR HA 1 14 PRO HD2 . . 3.390 2.731 2.674 2.780 . 0 0 "[ . 1 . 2]" 1
37 1 13 THR HA 1 14 PRO QD . . 3.210 2.109 2.083 2.144 . 0 0 "[ . 1 . 2]" 1
38 1 13 THR HA 1 14 PRO HD3 . . 3.390 2.195 2.158 2.241 . 0 0 "[ . 1 . 2]" 1
39 1 13 THR HB 1 13 THR MG . . 2.460 2.147 2.133 2.157 . 0 0 "[ . 1 . 2]" 1
40 1 13 THR HB 1 14 PRO HD2 . . 4.040 2.246 2.181 2.309 . 0 0 "[ . 1 . 2]" 1
41 1 13 THR HB 1 14 PRO QD . . 3.720 2.215 2.153 2.274 . 0 0 "[ . 1 . 2]" 1
42 1 13 THR HB 1 14 PRO HD3 . . 4.040 3.378 3.323 3.433 . 0 0 "[ . 1 . 2]" 1
43 1 13 THR HB 1 15 GLU H . . 3.890 3.028 2.571 3.879 . 0 0 "[ . 1 . 2]" 1
44 1 13 THR MG 1 14 PRO HD2 . . 4.070 3.419 3.377 3.506 . 0 0 "[ . 1 . 2]" 1
45 1 13 THR MG 1 14 PRO QD . . 3.870 3.162 3.132 3.228 . 0 0 "[ . 1 . 2]" 1
46 1 13 THR MG 1 14 PRO HD3 . . 4.070 3.724 3.675 3.832 . 0 0 "[ . 1 . 2]" 1
47 1 14 PRO HA 1 15 GLU H . . 3.240 3.125 2.575 3.430 0.190 6 0 "[ . 1 . 2]" 1
48 1 14 PRO HA 1 17 MET H . . 4.910 3.616 2.928 4.511 . 0 0 "[ . 1 . 2]" 1
49 1 14 PRO QD 1 15 GLU H . . 5.590 3.090 2.641 3.905 . 0 0 "[ . 1 . 2]" 1
50 1 15 GLU H 1 15 GLU HB2 . . 3.670 3.555 2.275 3.710 0.040 16 0 "[ . 1 . 2]" 1
51 1 15 GLU H 1 15 GLU QB . . 3.150 2.630 2.250 2.735 . 0 0 "[ . 1 . 2]" 1
52 1 15 GLU H 1 15 GLU HB3 . . 3.670 2.797 2.639 3.559 . 0 0 "[ . 1 . 2]" 1
53 1 15 GLU H 1 16 GLN H . . 3.520 2.414 2.130 3.409 . 0 0 "[ . 1 . 2]" 1
54 1 15 GLU H 1 16 GLN QB . . 5.970 4.193 4.043 5.008 . 0 0 "[ . 1 . 2]" 1
55 1 15 GLU HA 1 16 GLN H . . 3.420 3.467 3.409 3.535 0.115 7 0 "[ . 1 . 2]" 1
56 1 16 GLN H 1 16 GLN HB2 . . 2.930 2.615 2.227 2.882 . 0 0 "[ . 1 . 2]" 1
57 1 16 GLN H 1 16 GLN QB . . 2.730 2.389 2.150 2.578 . 0 0 "[ . 1 . 2]" 1
58 1 16 GLN H 1 16 GLN HB3 . . 2.930 2.796 2.620 2.964 0.034 11 0 "[ . 1 . 2]" 1
59 1 16 GLN H 1 17 MET H . . 3.270 2.352 2.012 2.731 . 0 0 "[ . 1 . 2]" 1
60 1 16 GLN HA 1 16 GLN QG . . 3.810 2.359 2.149 2.746 . 0 0 "[ . 1 . 2]" 1
61 1 16 GLN HA 1 19 GLN H . . 4.040 3.798 3.516 4.021 . 0 0 "[ . 1 . 2]" 1
62 1 16 GLN HA 1 19 GLN QB . . 5.170 3.457 2.451 3.729 . 0 0 "[ . 1 . 2]" 1
63 1 16 GLN QB 1 17 MET H . . 3.530 2.397 2.276 2.698 . 0 0 "[ . 1 . 2]" 1
64 1 16 GLN HB2 1 17 MET H . . 3.700 3.599 3.331 3.806 0.106 5 0 "[ . 1 . 2]" 1
65 1 16 GLN HB3 1 17 MET H . . 3.700 2.434 2.312 2.760 . 0 0 "[ . 1 . 2]" 1
66 1 16 GLN QG 1 17 MET H . . 6.380 3.931 3.726 4.263 . 0 0 "[ . 1 . 2]" 1
67 1 17 MET H 1 17 MET HB2 . . 3.210 2.129 2.062 2.407 . 0 0 "[ . 1 . 2]" 1
68 1 17 MET H 1 17 MET QB . . 3.020 2.091 2.040 2.232 . 0 0 "[ . 1 . 2]" 1
69 1 17 MET H 1 17 MET HB3 . . 3.210 3.150 2.641 3.351 0.141 16 0 "[ . 1 . 2]" 1
70 1 17 MET H 1 17 MET HG2 . . 4.380 3.841 3.442 4.440 0.060 4 0 "[ . 1 . 2]" 1
71 1 17 MET H 1 17 MET HG3 . . 4.380 4.246 3.666 4.464 0.084 4 0 "[ . 1 . 2]" 1
72 1 17 MET H 1 18 ALA H . . 3.210 2.762 2.687 2.903 . 0 0 "[ . 1 . 2]" 1
73 1 17 MET H 1 19 GLN H . . 4.350 4.415 4.081 4.522 0.172 15 0 "[ . 1 . 2]" 1
74 1 17 MET HA 1 18 ALA H . . 3.520 3.507 3.461 3.571 0.051 13 0 "[ . 1 . 2]" 1
75 1 17 MET HA 1 19 GLN H . . 4.040 3.733 3.497 3.957 . 0 0 "[ . 1 . 2]" 1
76 1 17 MET HA 1 20 TYR H . . 4.040 3.246 3.133 3.650 . 0 0 "[ . 1 . 2]" 1
77 1 17 MET HA 1 20 TYR HB2 . . 4.230 2.764 2.405 3.896 . 0 0 "[ . 1 . 2]" 1
78 1 17 MET HA 1 20 TYR QB . . 3.910 2.686 2.385 3.362 . 0 0 "[ . 1 . 2]" 1
79 1 17 MET HA 1 20 TYR HB3 . . 4.230 4.092 3.533 4.295 0.065 2 0 "[ . 1 . 2]" 1
80 1 17 MET HA 1 20 TYR QD . . 6.740 3.953 3.158 5.309 . 0 0 "[ . 1 . 2]" 1
81 1 17 MET QB 1 18 ALA H . . 4.390 3.056 2.847 3.191 . 0 0 "[ . 1 . 2]" 1
82 1 18 ALA H 1 18 ALA HA . . 2.900 2.820 2.782 2.912 0.012 18 0 "[ . 1 . 2]" 1
83 1 18 ALA H 1 19 GLN QG . . 6.380 5.766 5.539 6.097 . 0 0 "[ . 1 . 2]" 1
84 1 18 ALA HA 1 19 GLN H . . 3.580 3.523 3.241 3.578 . 0 0 "[ . 1 . 2]" 1
85 1 18 ALA HA 1 21 ALA H . . 4.230 3.813 3.593 4.284 0.054 18 0 "[ . 1 . 2]" 1
86 1 18 ALA HA 1 21 ALA MB . . 6.250 2.630 2.380 3.271 . 0 0 "[ . 1 . 2]" 1
87 1 18 ALA MB 1 19 GLN HA . . 6.250 4.056 3.927 4.346 . 0 0 "[ . 1 . 2]" 1
88 1 19 GLN H 1 19 GLN HB2 . . 3.240 2.108 2.040 2.489 . 0 0 "[ . 1 . 2]" 1
89 1 19 GLN H 1 19 GLN QB . . 2.970 2.079 2.019 2.410 . 0 0 "[ . 1 . 2]" 1
90 1 19 GLN H 1 19 GLN HB3 . . 3.240 3.214 3.079 3.302 0.062 5 0 "[ . 1 . 2]" 1
91 1 19 GLN H 1 19 GLN HG2 . . 5.130 3.886 3.632 4.842 . 0 0 "[ . 1 . 2]" 1
92 1 19 GLN H 1 19 GLN QG . . 4.700 3.541 3.350 4.190 . 0 0 "[ . 1 . 2]" 1
93 1 19 GLN H 1 19 GLN HG3 . . 5.130 4.094 3.918 4.589 . 0 0 "[ . 1 . 2]" 1
94 1 19 GLN H 1 20 TYR H . . 2.830 2.653 2.184 2.834 0.004 5 0 "[ . 1 . 2]" 1
95 1 19 GLN HA 1 21 ALA H . . 5.130 4.659 4.454 4.872 . 0 0 "[ . 1 . 2]" 1
96 1 19 GLN HA 1 22 ALA MB . . 4.540 2.817 2.525 3.132 . 0 0 "[ . 1 . 2]" 1
97 1 19 GLN QB 1 20 TYR H . . 3.220 2.451 2.273 2.588 . 0 0 "[ . 1 . 2]" 1
98 1 19 GLN HB2 1 20 TYR H . . 3.520 3.026 2.858 3.134 . 0 0 "[ . 1 . 2]" 1
99 1 19 GLN HB3 1 20 TYR H . . 3.520 2.596 2.334 2.811 . 0 0 "[ . 1 . 2]" 1
100 1 19 GLN HG2 1 20 TYR QD . . 7.640 6.496 5.854 7.232 . 0 0 "[ . 1 . 2]" 1
101 1 19 GLN HG3 1 20 TYR QD . . 7.640 6.085 5.410 7.101 . 0 0 "[ . 1 . 2]" 1
102 1 20 TYR H 1 20 TYR HB2 . . 3.270 2.161 2.105 2.220 . 0 0 "[ . 1 . 2]" 1
103 1 20 TYR H 1 20 TYR QB . . 2.980 2.137 2.087 2.197 . 0 0 "[ . 1 . 2]" 1
104 1 20 TYR H 1 20 TYR HB3 . . 3.270 3.416 2.946 3.517 0.247 2 0 "[ . 1 . 2]" 1
105 1 20 TYR H 1 21 ALA H . . 3.210 2.868 2.763 2.936 . 0 0 "[ . 1 . 2]" 1
106 1 20 TYR HA 1 22 ALA H . . 4.510 4.492 4.210 4.657 0.147 20 0 "[ . 1 . 2]" 1
107 1 20 TYR HA 1 23 GLU H . . 3.890 3.344 3.176 3.774 . 0 0 "[ . 1 . 2]" 1
108 1 20 TYR HA 1 23 GLU QB . . 4.730 2.576 2.279 3.363 . 0 0 "[ . 1 . 2]" 1
109 1 20 TYR QB 1 21 ALA H . . 3.650 2.657 2.523 2.802 . 0 0 "[ . 1 . 2]" 1
110 1 20 TYR HB2 1 21 ALA H . . 3.920 2.952 2.715 3.632 . 0 0 "[ . 1 . 2]" 1
111 1 20 TYR HB3 1 21 ALA H . . 3.920 3.093 2.620 3.229 . 0 0 "[ . 1 . 2]" 1
112 1 21 ALA H 1 22 ALA H . . 2.990 2.837 2.780 2.971 . 0 0 "[ . 1 . 2]" 1
113 1 21 ALA HA 1 24 LEU H . . 3.950 3.393 3.117 3.995 0.045 14 0 "[ . 1 . 2]" 1
114 1 21 ALA HA 1 24 LEU QB . . 4.020 2.579 2.312 2.940 . 0 0 "[ . 1 . 2]" 1
115 1 21 ALA HA 1 24 LEU MD1 . . 6.530 4.492 3.460 5.185 . 0 0 "[ . 1 . 2]" 1
116 1 21 ALA HA 1 24 LEU QD . . 6.180 3.474 2.404 3.967 . 0 0 "[ . 1 . 2]" 1
117 1 21 ALA HA 1 24 LEU MD2 . . 6.530 3.747 2.432 4.443 . 0 0 "[ . 1 . 2]" 1
118 1 21 ALA HA 1 25 ARG H . . 4.510 4.197 3.701 4.381 . 0 0 "[ . 1 . 2]" 1
119 1 22 ALA H 1 22 ALA MB . . 3.430 2.175 2.054 2.244 . 0 0 "[ . 1 . 2]" 1
120 1 22 ALA HA 1 23 GLU H . . 3.580 3.558 3.473 3.650 0.070 17 0 "[ . 1 . 2]" 1
121 1 22 ALA HA 1 25 ARG H . . 3.670 3.637 3.350 3.770 0.100 13 0 "[ . 1 . 2]" 1
122 1 22 ALA HA 1 25 ARG QB . . 4.550 2.843 2.551 3.037 . 0 0 "[ . 1 . 2]" 1
123 1 22 ALA HA 1 25 ARG HD2 . . 5.500 4.590 3.790 5.355 . 0 0 "[ . 1 . 2]" 1
124 1 22 ALA HA 1 25 ARG HD3 . . 5.500 4.379 3.434 5.392 . 0 0 "[ . 1 . 2]" 1
125 1 23 GLU H 1 23 GLU HB2 . . 3.330 2.343 2.149 2.670 . 0 0 "[ . 1 . 2]" 1
126 1 23 GLU H 1 23 GLU QB . . 3.070 2.220 2.118 2.317 . 0 0 "[ . 1 . 2]" 1
127 1 23 GLU H 1 23 GLU HB3 . . 3.330 2.844 2.520 3.213 . 0 0 "[ . 1 . 2]" 1
128 1 23 GLU H 1 23 GLU HG2 . . 5.070 4.496 4.198 4.714 . 0 0 "[ . 1 . 2]" 1
129 1 23 GLU H 1 23 GLU QG . . 4.570 3.935 3.598 4.099 . 0 0 "[ . 1 . 2]" 1
130 1 23 GLU H 1 23 GLU HG3 . . 5.070 4.363 3.898 4.683 . 0 0 "[ . 1 . 2]" 1
131 1 23 GLU H 1 24 LEU H . . 3.050 2.697 2.401 2.934 . 0 0 "[ . 1 . 2]" 1
132 1 23 GLU HA 1 26 ARG H . . 3.550 3.499 3.436 3.581 0.031 14 0 "[ . 1 . 2]" 1
133 1 23 GLU HA 1 26 ARG QB . . 4.700 3.417 3.065 3.612 . 0 0 "[ . 1 . 2]" 1
134 1 23 GLU QB 1 24 LEU H . . 3.760 2.545 2.368 2.769 . 0 0 "[ . 1 . 2]" 1
135 1 23 GLU HB2 1 24 LEU H . . 3.950 3.646 3.427 3.912 . 0 0 "[ . 1 . 2]" 1
136 1 23 GLU HB3 1 24 LEU H . . 3.950 2.602 2.414 2.912 . 0 0 "[ . 1 . 2]" 1
137 1 24 LEU H 1 25 ARG H . . 3.450 2.948 2.812 3.067 . 0 0 "[ . 1 . 2]" 1
138 1 24 LEU HA 1 27 TYR H . . 4.230 3.197 3.084 3.366 . 0 0 "[ . 1 . 2]" 1
139 1 24 LEU HA 1 27 TYR HB2 . . 3.610 2.506 2.358 2.807 . 0 0 "[ . 1 . 2]" 1
140 1 24 LEU HA 1 27 TYR HB3 . . 3.610 2.477 2.272 2.913 . 0 0 "[ . 1 . 2]" 1
141 1 24 LEU HA 1 27 TYR QD . . 7.210 3.994 3.658 4.201 . 0 0 "[ . 1 . 2]" 1
142 1 24 LEU HA 1 28 ILE H . . 5.220 3.802 3.600 4.315 . 0 0 "[ . 1 . 2]" 1
143 1 24 LEU QD 1 27 TYR QB . . 7.080 2.978 2.132 4.041 . 0 0 "[ . 1 . 2]" 1
144 1 24 LEU QD 1 28 ILE QG . . 6.210 2.955 2.083 3.764 . 0 0 "[ . 1 . 2]" 1
145 1 24 LEU MD1 1 25 ARG H . . 6.530 4.563 3.836 4.884 . 0 0 "[ . 1 . 2]" 1
146 1 24 LEU MD1 1 27 TYR HB2 . . 8.280 4.004 3.314 5.488 . 0 0 "[ . 1 . 2]" 1
147 1 24 LEU MD1 1 27 TYR HB3 . . 8.280 3.321 2.222 4.961 . 0 0 "[ . 1 . 2]" 1
148 1 24 LEU MD1 1 27 TYR QD . . 8.670 3.805 2.284 5.540 . 0 0 "[ . 1 . 2]" 1
149 1 24 LEU MD2 1 25 ARG H . . 6.530 4.092 2.387 4.798 . 0 0 "[ . 1 . 2]" 1
150 1 24 LEU MD2 1 27 TYR HB2 . . 8.280 4.953 3.312 5.915 . 0 0 "[ . 1 . 2]" 1
151 1 24 LEU MD2 1 27 TYR HB3 . . 8.280 4.365 3.268 5.277 . 0 0 "[ . 1 . 2]" 1
152 1 24 LEU MD2 1 27 TYR QD . . 8.670 4.894 3.322 6.373 . 0 0 "[ . 1 . 2]" 1
153 1 25 ARG H 1 25 ARG HB2 . . 2.800 2.694 2.636 2.770 . 0 0 "[ . 1 . 2]" 1
154 1 25 ARG H 1 25 ARG HB3 . . 2.800 2.373 2.304 2.457 . 0 0 "[ . 1 . 2]" 1
155 1 25 ARG H 1 26 ARG H . . 3.180 2.861 2.780 2.939 . 0 0 "[ . 1 . 2]" 1
156 1 25 ARG HA 1 25 ARG HB2 . . 2.800 2.360 2.333 2.396 . 0 0 "[ . 1 . 2]" 1
157 1 25 ARG HA 1 25 ARG QB . . 2.570 2.283 2.261 2.313 . 0 0 "[ . 1 . 2]" 1
158 1 25 ARG HA 1 25 ARG HB3 . . 2.800 3.035 3.024 3.052 0.252 6 0 "[ . 1 . 2]" 1
159 1 25 ARG HA 1 25 ARG HD2 . . 5.500 4.597 4.153 5.003 . 0 0 "[ . 1 . 2]" 1
160 1 25 ARG HA 1 25 ARG HD3 . . 5.500 4.349 3.884 5.054 . 0 0 "[ . 1 . 2]" 1
161 1 25 ARG HA 1 25 ARG QG . . 3.910 2.603 2.488 2.670 . 0 0 "[ . 1 . 2]" 1
162 1 25 ARG HA 1 26 ARG QG . . 5.230 4.822 4.761 4.891 . 0 0 "[ . 1 . 2]" 1
163 1 25 ARG HA 1 28 ILE H . . 3.760 3.766 3.606 3.856 0.096 6 0 "[ . 1 . 2]" 1
164 1 25 ARG HA 1 28 ILE MD . . 5.010 2.520 2.091 4.110 . 0 0 "[ . 1 . 2]" 1
165 1 25 ARG HA 1 28 ILE QG . . 4.550 3.706 2.419 4.052 . 0 0 "[ . 1 . 2]" 1
166 1 25 ARG HA 1 28 ILE MG . . 6.030 4.096 3.793 4.456 . 0 0 "[ . 1 . 2]" 1
167 1 25 ARG QD 1 26 ARG QG . . 5.730 3.198 2.102 4.577 . 0 0 "[ . 1 . 2]" 1
168 1 26 ARG H 1 26 ARG QG . . 4.700 2.030 1.970 2.123 . 0 0 "[ . 1 . 2]" 1
169 1 26 ARG H 1 27 TYR H . . 3.270 2.411 2.204 2.549 . 0 0 "[ . 1 . 2]" 1
170 1 26 ARG H 1 28 ILE H . . 5.250 4.000 3.772 4.201 . 0 0 "[ . 1 . 2]" 1
171 1 26 ARG HA 1 29 ASN H . . 4.040 3.541 3.450 3.692 . 0 0 "[ . 1 . 2]" 1
172 1 26 ARG HA 1 29 ASN HB2 . . 3.860 3.776 3.608 3.945 0.085 20 0 "[ . 1 . 2]" 1
173 1 26 ARG HA 1 29 ASN QB . . 3.540 3.102 2.930 3.172 . 0 0 "[ . 1 . 2]" 1
174 1 26 ARG HA 1 29 ASN HB3 . . 3.860 3.307 3.022 3.517 . 0 0 "[ . 1 . 2]" 1
175 1 26 ARG QB 1 27 TYR H . . 3.600 2.518 2.420 2.624 . 0 0 "[ . 1 . 2]" 1
176 1 26 ARG HB2 1 27 TYR H . . 4.040 2.551 2.447 2.662 . 0 0 "[ . 1 . 2]" 1
177 1 26 ARG HB3 1 27 TYR H . . 4.040 3.879 3.810 3.963 . 0 0 "[ . 1 . 2]" 1
178 1 27 TYR H 1 27 TYR HB2 . . 3.020 2.178 2.115 2.337 . 0 0 "[ . 1 . 2]" 1
179 1 27 TYR H 1 27 TYR HB3 . . 3.020 2.894 2.662 2.987 . 0 0 "[ . 1 . 2]" 1
180 1 27 TYR H 1 28 ILE H . . 3.270 2.929 2.818 2.984 . 0 0 "[ . 1 . 2]" 1
181 1 27 TYR HA 1 30 MET HB2 . . 4.040 2.554 2.173 4.198 0.158 19 0 "[ . 1 . 2]" 1
182 1 27 TYR HA 1 30 MET QB . . 3.850 2.310 2.146 2.846 . 0 0 "[ . 1 . 2]" 1
183 1 27 TYR HA 1 30 MET HB3 . . 4.040 3.235 2.345 3.825 . 0 0 "[ . 1 . 2]" 1
184 1 27 TYR HA 1 30 MET ME . . 6.160 3.873 2.532 4.836 . 0 0 "[ . 1 . 2]" 1
185 1 27 TYR HA 1 30 MET HG2 . . 5.500 4.523 2.103 5.184 . 0 0 "[ . 1 . 2]" 1
186 1 27 TYR HA 1 30 MET QG . . 5.050 3.795 1.994 4.332 . 0 0 "[ . 1 . 2]" 1
187 1 27 TYR HA 1 30 MET HG3 . . 5.500 4.298 2.476 5.403 . 0 0 "[ . 1 . 2]" 1
188 1 27 TYR HB2 1 28 ILE H . . 3.860 3.616 3.522 3.778 . 0 0 "[ . 1 . 2]" 1
189 1 27 TYR HB3 1 28 ILE H . . 3.860 2.554 2.410 2.722 . 0 0 "[ . 1 . 2]" 1
190 1 27 TYR QD 1 30 MET ME . . 8.670 4.335 3.177 5.693 . 0 0 "[ . 1 . 2]" 1
191 1 27 TYR QE 1 30 MET ME . . 8.660 4.883 2.585 6.206 . 0 0 "[ . 1 . 2]" 1
192 1 27 TYR QE 1 31 LEU MD1 . . 8.660 3.840 2.433 5.677 . 0 0 "[ . 1 . 2]" 1
193 1 27 TYR QE 1 31 LEU MD2 . . 8.660 3.947 3.050 5.423 . 0 0 "[ . 1 . 2]" 1
194 1 28 ILE H 1 28 ILE HB . . 2.930 2.348 2.252 2.612 . 0 0 "[ . 1 . 2]" 1
195 1 28 ILE H 1 28 ILE HG12 . . 4.480 3.554 2.243 3.849 . 0 0 "[ . 1 . 2]" 1
196 1 28 ILE H 1 28 ILE QG . . 3.970 2.316 2.141 2.462 . 0 0 "[ . 1 . 2]" 1
197 1 28 ILE H 1 28 ILE HG13 . . 4.480 2.483 2.160 3.712 . 0 0 "[ . 1 . 2]" 1
198 1 28 ILE H 1 29 ASN H . . 3.210 3.013 2.845 3.099 . 0 0 "[ . 1 . 2]" 1
199 1 28 ILE H 1 30 MET H . . 5.500 4.155 3.988 4.336 . 0 0 "[ . 1 . 2]" 1
200 1 28 ILE HA 1 28 ILE HG12 . . 4.010 2.644 2.325 3.517 . 0 0 "[ . 1 . 2]" 1
201 1 28 ILE HA 1 28 ILE QG . . 3.730 2.402 2.213 3.196 . 0 0 "[ . 1 . 2]" 1
202 1 28 ILE HA 1 28 ILE HG13 . . 4.010 2.776 2.549 3.668 . 0 0 "[ . 1 . 2]" 1
203 1 28 ILE HA 1 31 LEU H . . 4.290 3.445 3.332 3.815 . 0 0 "[ . 1 . 2]" 1
204 1 28 ILE HA 1 31 LEU HB2 . . 4.730 4.069 3.161 4.939 0.209 20 0 "[ . 1 . 2]" 1
205 1 28 ILE HA 1 31 LEU QB . . 4.020 2.784 2.345 3.784 . 0 0 "[ . 1 . 2]" 1
206 1 28 ILE HA 1 31 LEU HB3 . . 4.730 2.872 2.363 3.936 . 0 0 "[ . 1 . 2]" 1
207 1 28 ILE HA 1 31 LEU MD1 . . 5.440 4.543 3.641 4.835 . 0 0 "[ . 1 . 2]" 1
208 1 28 ILE HA 1 31 LEU QD . . 5.070 2.812 2.042 3.937 . 0 0 "[ . 1 . 2]" 1
209 1 28 ILE HA 1 31 LEU MD2 . . 5.440 2.959 2.045 4.445 . 0 0 "[ . 1 . 2]" 1
210 1 28 ILE HA 1 33 ARG H . . 5.470 3.690 3.208 4.137 . 0 0 "[ . 1 . 2]" 1
211 1 28 ILE QG 1 28 ILE MG . . 3.280 2.291 2.084 2.473 . 0 0 "[ . 1 . 2]" 1
212 1 28 ILE MG 1 29 ASN H . . 6.310 2.977 2.692 3.638 . 0 0 "[ . 1 . 2]" 1
213 1 28 ILE MG 1 29 ASN HA . . 6.280 3.335 3.073 3.744 . 0 0 "[ . 1 . 2]" 1
214 1 29 ASN H 1 29 ASN HB2 . . 3.450 2.349 2.277 2.646 . 0 0 "[ . 1 . 2]" 1
215 1 29 ASN H 1 29 ASN QB . . 3.060 2.199 2.170 2.321 . 0 0 "[ . 1 . 2]" 1
216 1 29 ASN H 1 29 ASN HB3 . . 3.450 2.664 2.556 2.744 . 0 0 "[ . 1 . 2]" 1
217 1 29 ASN H 1 30 MET H . . 3.360 2.672 2.311 2.777 . 0 0 "[ . 1 . 2]" 1
218 1 29 ASN HA 1 32 THR H . . 4.170 3.482 3.381 3.613 . 0 0 "[ . 1 . 2]" 1
219 1 29 ASN HA 1 32 THR MG . . 6.530 5.297 5.199 5.382 . 0 0 "[ . 1 . 2]" 1
220 1 30 MET H 1 30 MET HB2 . . 3.450 2.248 2.064 3.567 0.117 19 0 "[ . 1 . 2]" 1
221 1 30 MET H 1 30 MET QB . . 3.200 2.147 2.048 2.257 . 0 0 "[ . 1 . 2]" 1
222 1 30 MET H 1 30 MET HB3 . . 3.450 3.246 2.269 3.554 0.104 1 0 "[ . 1 . 2]" 1
223 1 30 MET H 1 30 MET ME . . 6.530 4.499 3.515 4.942 . 0 0 "[ . 1 . 2]" 1
224 1 30 MET QB 1 31 LEU H . . 4.380 3.234 3.039 3.685 . 0 0 "[ . 1 . 2]" 1
225 1 30 MET HB2 1 31 LEU H . . 4.540 3.634 3.349 4.334 . 0 0 "[ . 1 . 2]" 1
226 1 30 MET HB3 1 31 LEU H . . 4.540 3.751 3.182 3.988 . 0 0 "[ . 1 . 2]" 1
227 1 31 LEU H 1 31 LEU QB . . 3.780 2.272 2.053 2.680 . 0 0 "[ . 1 . 2]" 1
228 1 31 LEU H 1 32 THR H . . 3.450 2.234 2.145 2.462 . 0 0 "[ . 1 . 2]" 1
229 1 31 LEU H 1 32 THR MG . . 6.530 5.828 5.736 5.982 . 0 0 "[ . 1 . 2]" 1
230 1 31 LEU HA 1 32 THR H . . 3.270 3.329 3.243 3.431 0.161 15 0 "[ . 1 . 2]" 1
231 1 31 LEU QD 1 33 ARG QB . . 4.800 2.154 1.920 2.351 . 0 0 "[ . 1 . 2]" 1
232 1 31 LEU MD1 1 32 THR H . . 6.530 4.825 4.015 5.459 . 0 0 "[ . 1 . 2]" 1
233 1 31 LEU MD1 1 33 ARG HB2 . . 5.990 3.652 2.225 5.122 . 0 0 "[ . 1 . 2]" 1
234 1 31 LEU MD1 1 33 ARG HB3 . . 5.990 4.089 2.513 5.026 . 0 0 "[ . 1 . 2]" 1
235 1 31 LEU MD2 1 32 THR H . . 6.530 4.727 3.940 5.000 . 0 0 "[ . 1 . 2]" 1
236 1 31 LEU MD2 1 33 ARG HB2 . . 5.990 2.698 2.031 3.648 . 0 0 "[ . 1 . 2]" 1
237 1 31 LEU MD2 1 33 ARG HB3 . . 5.990 2.942 2.182 3.894 . 0 0 "[ . 1 . 2]" 1
238 1 32 THR H 1 32 THR HB . . 3.610 3.684 3.606 3.770 0.160 12 0 "[ . 1 . 2]" 1
239 1 32 THR H 1 33 ARG H . . 3.300 2.718 2.599 2.803 . 0 0 "[ . 1 . 2]" 1
240 1 32 THR HA 1 33 ARG H . . 3.110 2.955 2.815 3.040 . 0 0 "[ . 1 . 2]" 1
241 1 32 THR HB 1 33 ARG H . . 4.070 4.178 4.108 4.295 0.225 11 0 "[ . 1 . 2]" 1
242 1 32 THR MG 1 33 ARG H . . 6.530 4.384 4.326 4.440 . 0 0 "[ . 1 . 2]" 1
243 1 33 ARG H 1 33 ARG HB2 . . 3.800 2.792 2.256 3.588 . 0 0 "[ . 1 . 2]" 1
244 1 33 ARG H 1 33 ARG QB . . 3.270 2.522 2.172 2.886 . 0 0 "[ . 1 . 2]" 1
245 1 33 ARG H 1 33 ARG HB3 . . 3.800 3.028 2.322 3.703 . 0 0 "[ . 1 . 2]" 1
246 1 33 ARG H 1 34 PRO HD2 . . 5.500 4.911 4.581 5.068 . 0 0 "[ . 1 . 2]" 1
247 1 33 ARG H 1 34 PRO HD3 . . 5.500 4.306 3.673 4.909 . 0 0 "[ . 1 . 2]" 1
248 1 33 ARG HA 1 34 PRO HD2 . . 3.670 2.459 2.197 2.900 . 0 0 "[ . 1 . 2]" 1
249 1 33 ARG HA 1 34 PRO HD3 . . 3.670 2.287 2.109 2.549 . 0 0 "[ . 1 . 2]" 1
250 1 33 ARG QB 1 34 PRO QD . . 5.800 3.397 2.275 3.888 . 0 0 "[ . 1 . 2]" 1
251 1 34 PRO HA 1 35 ARG H . . 3.050 2.329 2.132 2.607 . 0 0 "[ . 1 . 2]" 1
252 1 35 ARG HA 1 36 TYR H . . 3.520 2.433 2.071 3.473 . 0 0 "[ . 1 . 2]" 1
253 1 36 TYR H 1 36 TYR QB . . 3.840 2.601 2.060 3.201 . 0 0 "[ . 1 . 2]" 1
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