NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378289 |
1h7d   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1h7d
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 151
_Distance_constraint_stats_list.Viol_count 162
_Distance_constraint_stats_list.Viol_total 180.292
_Distance_constraint_stats_list.Viol_max 0.502
_Distance_constraint_stats_list.Viol_rms 0.0161
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0371
_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 MET 0.000 0.000 3 0 "[ . 1 . 2 . 3]"
1 2 VAL 0.038 0.034 14 0 "[ . 1 . 2 . 3]"
1 3 ALA 0.174 0.034 12 0 "[ . 1 . 2 . 3]"
1 4 ALA 0.174 0.034 12 0 "[ . 1 . 2 . 3]"
1 5 ALA 0.042 0.021 13 0 "[ . 1 . 2 . 3]"
1 6 MET 0.053 0.021 13 0 "[ . 1 . 2 . 3]"
1 7 LEU 0.031 0.012 3 0 "[ . 1 . 2 . 3]"
1 8 LEU 0.020 0.012 3 0 "[ . 1 . 2 . 3]"
1 9 ARG 0.088 0.044 15 0 "[ . 1 . 2 . 3]"
1 10 SER 0.046 0.044 15 0 "[ . 1 . 2 . 3]"
1 11 CYS 0.117 0.038 15 0 "[ . 1 . 2 . 3]"
1 13 VAL 0.175 0.047 7 0 "[ . 1 . 2 . 3]"
1 14 LEU 0.003 0.003 21 0 "[ . 1 . 2 . 3]"
1 15 SER 0.033 0.016 22 0 "[ . 1 . 2 . 3]"
1 16 GLN 0.078 0.020 19 0 "[ . 1 . 2 . 3]"
1 17 GLY 0.064 0.020 19 0 "[ . 1 . 2 . 3]"
1 18 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 THR 0.220 0.073 14 0 "[ . 1 . 2 . 3]"
1 20 GLY 0.134 0.073 14 0 "[ . 1 . 2 . 3]"
1 21 LEU 0.031 0.021 21 0 "[ . 1 . 2 . 3]"
1 22 LEU 0.010 0.010 21 0 "[ . 1 . 2 . 3]"
1 23 GLY 1.158 0.081 13 0 "[ . 1 . 2 . 3]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 VAL 0.078 0.059 13 0 "[ . 1 . 2 . 3]"
1 26 ALA 1.160 0.081 13 0 "[ . 1 . 2 . 3]"
1 27 LYS 0.003 0.003 18 0 "[ . 1 . 2 . 3]"
1 28 THR 0.080 0.059 13 0 "[ . 1 . 2 . 3]"
1 29 TYR 0.001 0.001 8 0 "[ . 1 . 2 . 3]"
1 30 GLN 0.037 0.013 18 0 "[ . 1 . 2 . 3]"
1 31 PHE 0.036 0.013 18 0 "[ . 1 . 2 . 3]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 33 PHE 0.000 0.000 15 0 "[ . 1 . 2 . 3]"
1 34 SER 0.000 0.000 3 0 "[ . 1 . 2 . 3]"
1 35 ILE 0.328 0.068 28 0 "[ . 1 . 2 . 3]"
1 36 GLY 0.328 0.068 28 0 "[ . 1 . 2 . 3]"
1 37 ARG 0.108 0.067 26 0 "[ . 1 . 2 . 3]"
1 38 CYS 0.108 0.067 26 0 "[ . 1 . 2 . 3]"
1 39 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 40 ILE 0.176 0.050 27 0 "[ . 1 . 2 . 3]"
1 41 LEU 0.142 0.050 27 0 "[ . 1 . 2 . 3]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 43 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 GLN 3.166 0.502 7 1 "[ . + 1 . 2 . 3]"
1 45 GLY 3.166 0.502 7 1 "[ . + 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 MET HA 1 2 VAL H . . 3.410 2.908 2.222 3.410 . 3 0 "[ . 1 . 2 . 3]" 1
2 1 2 VAL H 1 2 VAL HB . . 3.800 3.087 2.303 3.834 0.034 14 0 "[ . 1 . 2 . 3]" 1
3 1 2 VAL HA 1 3 ALA H . . 2.980 2.489 2.183 2.964 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 3 ALA H 1 4 ALA H . . 4.020 3.672 2.596 4.054 0.034 12 0 "[ . 1 . 2 . 3]" 1
5 1 3 ALA HA 1 4 ALA H . . 3.230 2.493 2.189 3.169 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 4 ALA H 1 5 ALA H . . 3.440 2.999 2.246 3.440 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 5 ALA H 1 6 MET H . . 3.340 2.834 2.107 3.361 0.021 13 0 "[ . 1 . 2 . 3]" 1
8 1 6 MET H 1 7 LEU H . . 3.160 2.912 1.901 3.166 0.006 25 0 "[ . 1 . 2 . 3]" 1
9 1 7 LEU H 1 7 LEU HG . . 4.420 3.790 1.959 4.419 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 7 LEU H 1 8 LEU H . . 3.260 2.812 1.970 3.272 0.012 3 0 "[ . 1 . 2 . 3]" 1
11 1 7 LEU HG 1 8 LEU H . . 5.570 4.275 1.956 5.038 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 8 LEU H 1 8 LEU HG . . 5.390 4.203 2.687 5.218 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 8 LEU H 1 9 ARG H . . 3.520 3.215 2.469 3.519 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 9 ARG H 1 9 ARG HB2 . . 4.160 3.537 2.711 4.055 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 9 ARG H 1 9 ARG HB3 . . 3.730 3.624 3.455 3.732 0.002 17 0 "[ . 1 . 2 . 3]" 1
16 1 9 ARG H 1 9 ARG HG2 . . 3.950 3.125 2.150 3.950 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 9 ARG H 1 9 ARG HG3 . . 4.600 3.817 2.671 4.587 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 9 ARG H 1 10 SER H . . 3.550 2.240 1.900 3.302 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 9 ARG H 1 10 SER HB2 . . 3.550 3.397 3.130 3.594 0.044 15 0 "[ . 1 . 2 . 3]" 1
20 1 9 ARG H 1 11 CYS H . . 4.560 4.426 3.426 4.598 0.038 15 0 "[ . 1 . 2 . 3]" 1
21 1 10 SER H 1 11 CYS H . . 3.260 2.584 1.907 3.131 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 11 CYS H 1 11 CYS HB2 . . 3.880 3.040 2.106 3.879 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 11 CYS H 1 11 CYS HB3 . . 3.950 3.434 2.516 3.982 0.032 9 0 "[ . 1 . 2 . 3]" 1
24 1 13 VAL H 1 13 VAL HB . . 3.590 3.040 2.312 3.637 0.047 7 0 "[ . 1 . 2 . 3]" 1
25 1 13 VAL H 1 14 LEU H . . 3.340 2.192 1.895 3.019 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 13 VAL H 1 15 SER H . . 4.490 4.055 2.262 4.506 0.016 22 0 "[ . 1 . 2 . 3]" 1
27 1 13 VAL HB 1 14 LEU H . . 4.240 3.432 2.093 4.243 0.003 21 0 "[ . 1 . 2 . 3]" 1
28 1 14 LEU H 1 15 SER H . . 3.370 2.731 1.927 3.360 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 14 LEU QB 1 17 GLY H . . 5.580 4.306 3.028 4.996 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 15 SER H 1 15 SER HB3 . . 3.880 3.324 2.348 3.880 0.000 8 0 "[ . 1 . 2 . 3]" 1
31 1 15 SER H 1 16 GLN H . . 3.620 3.360 2.327 3.620 0.000 8 0 "[ . 1 . 2 . 3]" 1
32 1 16 GLN H 1 16 GLN HB2 . . 3.800 3.033 2.176 3.814 0.014 19 0 "[ . 1 . 2 . 3]" 1
33 1 16 GLN H 1 16 GLN HB3 . . 4.160 3.689 3.109 4.104 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 16 GLN H 1 17 GLY H . . 3.440 2.819 1.909 3.450 0.010 19 0 "[ . 1 . 2 . 3]" 1
35 1 16 GLN HA 1 17 GLY H . . 3.620 2.803 2.259 3.639 0.019 14 0 "[ . 1 . 2 . 3]" 1
36 1 16 GLN HB3 1 17 GLY H . . 4.380 3.920 1.950 4.400 0.020 19 0 "[ . 1 . 2 . 3]" 1
37 1 17 GLY H 1 18 PRO HD3 . . 5.890 2.886 2.529 3.201 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 17 GLY H 1 18 PRO HG2 . . 4.310 4.258 4.154 4.310 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 18 PRO HD2 1 19 THR H . . 5.420 4.414 2.261 5.420 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 19 THR H 1 19 THR HB . . 3.800 3.266 2.193 3.842 0.042 14 0 "[ . 1 . 2 . 3]" 1
41 1 19 THR H 1 20 GLY H . . 3.520 2.737 1.901 3.561 0.041 14 0 "[ . 1 . 2 . 3]" 1
42 1 19 THR HB 1 20 GLY H . . 4.240 3.337 2.355 4.313 0.073 14 0 "[ . 1 . 2 . 3]" 1
43 1 19 THR MG 1 20 GLY H . . 7.030 3.554 1.881 4.452 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 20 GLY H 1 21 LEU H . . 3.480 2.993 1.902 3.481 0.001 10 0 "[ . 1 . 2 . 3]" 1
45 1 21 LEU H 1 21 LEU HG . . 4.020 3.312 2.015 4.041 0.021 21 0 "[ . 1 . 2 . 3]" 1
46 1 21 LEU H 1 22 LEU H . . 3.410 3.171 1.944 3.420 0.010 21 0 "[ . 1 . 2 . 3]" 1
47 1 21 LEU HA 1 22 LEU QB . . 5.150 4.402 4.104 4.650 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 21 LEU HA 1 24 LYS QB . . 5.150 3.755 2.854 4.643 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 22 LEU H 1 22 LEU HG . . 4.850 4.380 3.197 4.842 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 22 LEU H 1 23 GLY H . . 3.660 2.488 1.901 3.657 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 22 LEU H 1 24 LYS H . . 4.520 2.951 2.138 4.512 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 22 LEU HA 1 25 VAL H . . 4.160 3.475 3.066 4.041 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 22 LEU HA 1 25 VAL HB . . 3.590 3.069 2.378 3.590 0.000 13 0 "[ . 1 . 2 . 3]" 1
54 1 22 LEU HA 1 25 VAL MG2 . . 5.410 3.531 2.900 4.408 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 22 LEU QB 1 23 GLY H . . 5.220 2.759 2.112 4.071 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 22 LEU MD2 1 23 GLY HA3 . . 5.660 3.484 2.595 4.781 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 22 LEU HG 1 23 GLY H . . 5.390 3.867 2.196 4.830 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 23 GLY H 1 24 LYS H . . 3.550 2.733 2.334 3.263 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 23 GLY HA2 1 26 ALA H . . 4.270 4.291 4.090 4.351 0.081 13 0 "[ . 1 . 2 . 3]" 1
60 1 23 GLY HA2 1 26 ALA MB . . 5.340 3.818 3.318 4.425 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 23 GLY HA3 1 26 ALA H . . 4.340 3.123 2.830 3.447 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 24 LYS H 1 25 VAL H . . 3.410 2.488 2.291 2.578 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 24 LYS H 1 25 VAL MG2 . . 5.730 4.007 3.696 4.350 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 24 LYS H 1 26 ALA H . . 4.740 3.726 3.534 4.002 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 24 LYS QB 1 25 VAL H . . 5.080 3.083 2.652 3.832 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 25 VAL H 1 25 VAL HB . . 3.410 2.346 2.215 2.500 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 25 VAL H 1 25 VAL MG2 . . 4.760 2.518 1.995 3.039 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 25 VAL H 1 26 ALA H . . 3.410 2.227 1.868 2.551 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 25 VAL H 1 26 ALA MB . . 7.030 3.821 3.488 4.109 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 25 VAL HA 1 28 THR H . . 4.490 3.825 3.322 4.132 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 25 VAL HA 1 28 THR HB . . 3.590 3.007 2.416 3.649 0.059 13 0 "[ . 1 . 2 . 3]" 1
72 1 25 VAL HB 1 26 ALA H . . 3.620 3.211 2.742 3.621 0.001 20 0 "[ . 1 . 2 . 3]" 1
73 1 25 VAL MG1 1 26 ALA H . . 6.020 3.819 3.320 4.123 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 25 VAL MG1 1 26 ALA HA . . 6.340 3.735 3.382 4.180 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 25 VAL MG2 1 26 ALA H . . 5.950 4.107 3.985 4.286 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 26 ALA H 1 27 LYS H . . 3.730 2.711 2.114 3.314 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 26 ALA H 1 28 THR H . . 4.160 3.964 3.494 4.161 0.001 11 0 "[ . 1 . 2 . 3]" 1
78 1 26 ALA H 1 29 TYR QB . . 5.900 4.987 4.718 5.310 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 26 ALA HA 1 29 TYR QB . . 5.110 3.161 2.628 4.225 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 27 LYS H 1 29 TYR H . . 4.630 4.009 2.513 4.629 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 27 LYS HA 1 30 GLN H . . 3.660 3.241 2.764 3.599 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 27 LYS HA 1 30 GLN HB2 . . 4.060 2.718 2.004 4.063 0.003 18 0 "[ . 1 . 2 . 3]" 1
83 1 27 LYS HA 1 30 GLN HB3 . . 3.800 2.866 2.083 3.683 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 28 THR H 1 28 THR HB . . 3.730 2.395 2.117 3.512 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 28 THR H 1 29 TYR H . . 3.840 2.917 2.487 3.180 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 28 THR HA 1 29 TYR HA . . 4.760 4.722 4.599 4.761 0.001 8 0 "[ . 1 . 2 . 3]" 1
87 1 28 THR HA 1 31 PHE HB2 . . 4.160 3.508 2.474 4.162 0.002 18 0 "[ . 1 . 2 . 3]" 1
88 1 28 THR HA 1 31 PHE HB3 . . 3.910 3.526 2.403 3.910 0.000 18 0 "[ . 1 . 2 . 3]" 1
89 1 28 THR HA 1 32 LEU H . . 4.490 4.158 3.792 4.488 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 28 THR HB 1 29 TYR H . . 4.020 2.851 2.288 4.017 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 28 THR MG 1 29 TYR H . . 6.670 3.141 1.976 4.143 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 29 TYR H 1 30 GLN H . . 3.590 2.614 2.189 2.793 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 29 TYR HA 1 32 LEU H . . 4.270 3.004 2.670 3.938 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 29 TYR HA 1 32 LEU HB2 . . 3.880 2.585 2.027 3.803 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 29 TYR HA 1 32 LEU HG . . 5.780 4.696 3.359 5.695 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 30 GLN H 1 30 GLN HB2 . . 3.660 2.244 2.020 3.504 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 30 GLN H 1 30 GLN HB3 . . 3.590 2.892 2.259 3.361 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 30 GLN H 1 30 GLN HG2 . . 5.500 4.393 3.136 4.709 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 30 GLN H 1 31 PHE H . . 3.660 2.691 1.959 2.832 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 30 GLN H 1 32 LEU H . . 4.560 4.192 3.653 4.489 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 30 GLN HA 1 31 PHE HA . . 4.560 4.549 4.462 4.573 0.013 18 0 "[ . 1 . 2 . 3]" 1
102 1 30 GLN HA 1 33 PHE H . . 4.310 4.163 3.694 4.309 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 30 GLN HA 1 33 PHE HB2 . . 3.620 3.381 2.697 3.620 0.000 15 0 "[ . 1 . 2 . 3]" 1
104 1 30 GLN HA 1 33 PHE HB3 . . 4.090 3.837 2.971 4.090 0.000 15 0 "[ . 1 . 2 . 3]" 1
105 1 30 GLN HB2 1 31 PHE H . . 4.340 4.010 3.480 4.343 0.003 18 0 "[ . 1 . 2 . 3]" 1
106 1 30 GLN HB3 1 31 PHE H . . 4.200 3.507 3.137 4.179 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 31 PHE H 1 31 PHE HB2 . . 3.550 2.423 2.165 2.763 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 31 PHE H 1 31 PHE HB3 . . 3.620 2.755 2.510 3.129 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 31 PHE H 1 32 LEU H . . 3.770 2.032 1.900 2.178 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 31 PHE HB2 1 32 LEU H . . 4.240 3.506 3.010 3.895 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 31 PHE HB3 1 32 LEU H . . 4.090 2.679 2.333 3.264 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 32 LEU H 1 32 LEU HB2 . . 3.800 2.202 1.984 3.027 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 32 LEU H 1 32 LEU HB3 . . 3.660 3.352 2.011 3.639 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 32 LEU H 1 32 LEU HG . . 5.170 3.533 2.456 4.317 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 32 LEU H 1 33 PHE H . . 3.770 2.679 2.490 2.770 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 32 LEU HA 1 35 ILE MD . . 4.830 2.831 1.800 3.837 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 32 LEU HA 1 35 ILE QG . . 6.880 3.205 2.034 4.969 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 32 LEU HA 1 35 ILE MG . . 5.840 3.506 1.851 4.808 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 32 LEU HB2 1 33 PHE H . . 4.130 3.660 2.841 4.129 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 32 LEU HB3 1 35 ILE MD . . 5.880 4.161 2.473 4.812 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 33 PHE H 1 33 PHE HB2 . . 3.660 2.290 1.998 2.941 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 33 PHE H 1 33 PHE HB3 . . 3.550 2.641 2.037 3.428 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 33 PHE H 1 34 SER H . . 3.910 2.578 2.050 3.100 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 33 PHE HB2 1 34 SER H . . 4.020 3.718 3.291 4.020 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 33 PHE HB3 1 34 SER H . . 4.420 2.714 2.036 4.206 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 34 SER H 1 34 SER HB2 . . 3.880 2.908 2.116 3.877 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 34 SER H 1 34 SER HB3 . . 3.910 3.170 2.287 3.872 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 34 SER H 1 35 ILE H . . 3.660 3.335 1.901 3.660 0.000 3 0 "[ . 1 . 2 . 3]" 1
129 1 35 ILE H 1 35 ILE HB . . 3.980 3.147 2.276 3.957 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 35 ILE H 1 36 GLY H . . 3.550 2.698 1.895 3.584 0.034 12 0 "[ . 1 . 2 . 3]" 1
131 1 35 ILE H 1 36 GLY QA . . 5.540 4.311 3.702 4.819 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 35 ILE HA 1 36 GLY H . . 3.550 3.359 2.234 3.618 0.068 28 0 "[ . 1 . 2 . 3]" 1
133 1 35 ILE HB 1 36 GLY H . . 3.980 3.263 1.949 4.041 0.061 10 0 "[ . 1 . 2 . 3]" 1
134 1 35 ILE MG 1 36 GLY H . . 6.380 3.423 1.928 4.295 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 37 ARG H 1 38 CYS H . . 3.440 2.657 1.893 3.438 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 37 ARG HA 1 38 CYS H . . 3.550 2.968 2.262 3.617 0.067 26 0 "[ . 1 . 2 . 3]" 1
137 1 38 CYS H 1 38 CYS HB2 . . 4.090 3.104 2.066 3.917 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 38 CYS H 1 38 CYS HB3 . . 4.160 3.589 2.420 4.108 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 39 PRO HA 1 42 ALA H . . 4.630 4.218 3.237 4.628 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 40 ILE H 1 40 ILE HB . . 3.620 2.930 2.075 3.637 0.017 27 0 "[ . 1 . 2 . 3]" 1
141 1 40 ILE H 1 40 ILE HG12 . . 5.390 3.455 1.951 4.999 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 40 ILE H 1 40 ILE HG13 . . 5.640 3.458 2.048 5.312 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 40 ILE H 1 41 LEU H . . 3.700 2.751 1.898 3.703 0.003 27 0 "[ . 1 . 2 . 3]" 1
144 1 40 ILE HA 1 41 LEU H . . 3.590 3.363 2.512 3.640 0.050 27 0 "[ . 1 . 2 . 3]" 1
145 1 40 ILE HB 1 41 LEU H . . 4.380 3.591 1.952 4.386 0.006 7 0 "[ . 1 . 2 . 3]" 1
146 1 41 LEU H 1 42 ALA H . . 3.590 2.876 2.291 3.464 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 42 ALA H 1 43 THR H . . 3.730 3.090 2.263 3.729 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 43 THR H 1 44 GLN H . . 3.730 2.484 1.900 3.718 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 43 THR H 1 45 GLY H . . 4.490 4.038 3.215 4.490 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 44 GLN H 1 45 GLY H . . 4.090 2.390 1.894 3.142 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 44 GLN H 1 45 GLY HA3 . . 4.340 4.267 3.704 4.842 0.502 7 1 "[ . + 1 . 2 . 3]" 1
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