NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655873 |
6xcu   |
30761 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xcu
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 168
_Distance_constraint_stats_list.Viol_count 141
_Distance_constraint_stats_list.Viol_total 72.128
_Distance_constraint_stats_list.Viol_max 0.231
_Distance_constraint_stats_list.Viol_rms 0.0113
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0256
_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 . 0 "[ . 1 . 2]"
1 2 ILE 0.619 0.231 16 0 "[ . 1 . 2]"
1 3 SER 0.390 0.110 16 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.136 0.055 7 0 "[ . 1 . 2]"
1 6 GLN 0.060 0.038 7 0 "[ . 1 . 2]"
1 7 LEU 0.072 0.023 7 0 "[ . 1 . 2]"
1 8 ASN 0.146 0.017 11 0 "[ . 1 . 2]"
1 9 SER 0.001 0.001 13 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.149 0.017 11 0 "[ . 1 . 2]"
1 12 ILE 0.141 0.016 1 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ILE 1.356 0.230 9 0 "[ . 1 . 2]"
1 17 VAL 1.216 0.230 9 0 "[ . 1 . 2]"
1 18 MET 0.268 0.093 13 0 "[ . 1 . 2]"
1 19 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 THR 0.449 0.093 13 0 "[ . 1 . 2]"
1 21 LEU 0.252 0.057 13 0 "[ . 1 . 2]"
1 22 ILE 0.257 0.148 14 0 "[ . 1 . 2]"
1 23 ASP 0.227 0.050 18 0 "[ . 1 . 2]"
1 24 ILE 0.249 0.113 8 0 "[ . 1 . 2]"
1 25 TYR 0.052 0.050 8 0 "[ . 1 . 2]"
1 26 HIS 0.294 0.050 18 0 "[ . 1 . 2]"
1 27 ALA 0.004 0.004 4 0 "[ . 1 . 2]"
1 28 VAL 0.004 0.004 4 0 "[ . 1 . 2]"
1 29 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 MET 0.118 0.036 6 0 "[ . 1 . 2]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 PRO 0.118 0.036 6 0 "[ . 1 . 2]"
1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLU 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 MET H1 1 2 ILE H . . 3.710 2.904 1.921 3.588 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE HB . . 3.760 3.071 2.398 3.751 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE MD . . 3.740 3.188 1.926 3.810 0.070 16 0 "[ . 1 . 2]" 1
4 1 2 ILE H 1 2 ILE QG . . 3.860 2.359 1.942 4.091 0.231 16 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 2 ILE MG . . 3.970 3.109 1.891 3.833 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE H 1 3 SER H . . 4.760 4.575 4.425 4.638 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 3 SER H . . 2.870 2.276 2.186 2.431 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HB 1 3 SER H . . 3.910 3.304 2.351 4.020 0.110 16 0 "[ . 1 . 2]" 1
9 1 2 ILE MD 1 3 SER H . . 3.900 3.504 2.193 3.990 0.090 18 0 "[ . 1 . 2]" 1
10 1 2 ILE QG 1 3 SER H . . 4.660 4.139 2.167 4.651 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE MG 1 3 SER H . . 4.570 2.964 2.099 3.904 . 0 0 "[ . 1 . 2]" 1
12 1 3 SER H 1 3 SER QB . . 3.540 2.451 2.216 2.822 . 0 0 "[ . 1 . 2]" 1
13 1 3 SER H 1 6 GLN H . . 4.750 4.393 3.718 4.749 . 0 0 "[ . 1 . 2]" 1
14 1 3 SER H 1 6 GLN QB . . 3.900 3.174 2.647 3.938 0.038 7 0 "[ . 1 . 2]" 1
15 1 3 SER H 1 7 LEU H . . 4.750 4.237 3.883 4.637 . 0 0 "[ . 1 . 2]" 1
16 1 3 SER HA 1 5 GLU H . . 4.210 4.095 3.993 4.222 0.012 7 0 "[ . 1 . 2]" 1
17 1 3 SER HA 1 6 GLN H . . 4.860 4.763 4.544 4.880 0.020 7 0 "[ . 1 . 2]" 1
18 1 3 SER QB 1 4 ASP H . . 4.290 3.128 2.649 3.624 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASP H 1 4 ASP QB . . 3.550 2.413 2.167 2.640 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASP H 1 5 GLU H . . 3.990 2.674 2.538 2.785 . 0 0 "[ . 1 . 2]" 1
21 1 4 ASP QB 1 5 GLU H . . 3.590 2.911 2.601 3.466 . 0 0 "[ . 1 . 2]" 1
22 1 5 GLU H 1 5 GLU QB . . 3.330 2.297 2.143 2.615 . 0 0 "[ . 1 . 2]" 1
23 1 5 GLU H 1 5 GLU QG . . 3.860 2.882 2.051 3.915 0.055 7 0 "[ . 1 . 2]" 1
24 1 5 GLU H 1 6 GLN H . . 3.370 2.773 2.704 2.863 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLU H 1 7 LEU H . . 4.810 4.051 3.829 4.310 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLU H 1 7 LEU QD . . 5.500 5.472 5.181 5.523 0.023 7 0 "[ . 1 . 2]" 1
27 1 5 GLU QB 1 6 GLN H . . 3.530 2.347 2.244 2.533 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLU QB 1 7 LEU H . . 4.780 4.556 4.410 4.767 . 0 0 "[ . 1 . 2]" 1
29 1 6 GLN H 1 6 GLN QB . . 2.990 2.268 2.143 2.513 . 0 0 "[ . 1 . 2]" 1
30 1 6 GLN H 1 7 LEU H . . 3.230 2.683 2.589 2.757 . 0 0 "[ . 1 . 2]" 1
31 1 6 GLN H 1 7 LEU QB . . 4.420 4.400 4.333 4.421 0.001 15 0 "[ . 1 . 2]" 1
32 1 6 GLN QB 1 7 LEU H . . 3.580 2.614 2.348 3.496 . 0 0 "[ . 1 . 2]" 1
33 1 7 LEU H 1 7 LEU QB . . 2.800 2.215 2.103 2.232 . 0 0 "[ . 1 . 2]" 1
34 1 7 LEU H 1 7 LEU QD . . 3.750 3.540 2.344 3.705 . 0 0 "[ . 1 . 2]" 1
35 1 7 LEU H 1 8 ASN H . . 3.310 2.764 2.723 2.836 . 0 0 "[ . 1 . 2]" 1
36 1 7 LEU H 1 8 ASN QB . . 4.550 4.480 4.416 4.546 . 0 0 "[ . 1 . 2]" 1
37 1 7 LEU QB 1 8 ASN H . . 3.180 2.379 2.304 2.594 . 0 0 "[ . 1 . 2]" 1
38 1 7 LEU QB 1 9 SER H . . 4.830 4.753 4.489 4.829 . 0 0 "[ . 1 . 2]" 1
39 1 7 LEU QB 1 10 LEU H . . 5.390 5.041 4.910 5.147 . 0 0 "[ . 1 . 2]" 1
40 1 7 LEU QB 1 11 ALA H . . 5.330 5.260 4.792 5.332 0.002 7 0 "[ . 1 . 2]" 1
41 1 7 LEU QD 1 8 ASN H . . 4.020 3.187 2.527 3.919 . 0 0 "[ . 1 . 2]" 1
42 1 7 LEU QD 1 9 SER H . . 5.500 4.990 4.310 5.396 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU QD 1 11 ALA H . . 4.540 4.152 3.371 4.534 . 0 0 "[ . 1 . 2]" 1
44 1 8 ASN H 1 8 ASN QB . . 2.860 2.231 2.187 2.255 . 0 0 "[ . 1 . 2]" 1
45 1 8 ASN H 1 9 SER H . . 3.260 2.790 2.595 2.843 . 0 0 "[ . 1 . 2]" 1
46 1 8 ASN H 1 11 ALA H . . 4.680 4.683 4.636 4.697 0.017 11 0 "[ . 1 . 2]" 1
47 1 8 ASN H 1 11 ALA MB . . 4.570 4.538 4.414 4.574 0.004 15 0 "[ . 1 . 2]" 1
48 1 8 ASN HA 1 10 LEU H . . 4.710 4.504 4.440 4.685 . 0 0 "[ . 1 . 2]" 1
49 1 8 ASN HA 1 11 ALA H . . 3.850 3.472 3.450 3.507 . 0 0 "[ . 1 . 2]" 1
50 1 8 ASN QB 1 9 SER H . . 3.260 2.436 2.348 2.661 . 0 0 "[ . 1 . 2]" 1
51 1 9 SER H 1 9 SER QB . . 3.070 2.229 2.154 2.498 . 0 0 "[ . 1 . 2]" 1
52 1 9 SER H 1 10 LEU H . . 3.630 2.743 2.685 2.822 . 0 0 "[ . 1 . 2]" 1
53 1 9 SER H 1 10 LEU QB . . 4.680 4.489 4.399 4.635 . 0 0 "[ . 1 . 2]" 1
54 1 9 SER H 1 10 LEU QD . . 5.500 4.920 4.079 5.499 . 0 0 "[ . 1 . 2]" 1
55 1 9 SER H 1 11 ALA MB . . 4.750 4.692 4.498 4.751 0.001 13 0 "[ . 1 . 2]" 1
56 1 9 SER HA 1 11 ALA H . . 4.360 4.298 4.260 4.336 . 0 0 "[ . 1 . 2]" 1
57 1 9 SER HA 1 12 ILE H . . 4.770 3.718 3.678 3.826 . 0 0 "[ . 1 . 2]" 1
58 1 9 SER QB 1 10 LEU H . . 3.460 2.566 2.405 2.759 . 0 0 "[ . 1 . 2]" 1
59 1 10 LEU H 1 10 LEU QB . . 3.370 2.162 2.062 2.230 . 0 0 "[ . 1 . 2]" 1
60 1 10 LEU H 1 10 LEU QD . . 3.640 3.107 2.172 3.640 . 0 0 "[ . 1 . 2]" 1
61 1 10 LEU H 1 10 LEU HG . . 4.530 3.793 2.772 4.526 . 0 0 "[ . 1 . 2]" 1
62 1 10 LEU H 1 11 ALA MB . . 4.860 4.216 4.188 4.305 . 0 0 "[ . 1 . 2]" 1
63 1 10 LEU QB 1 11 ALA H . . 3.510 2.763 2.656 3.483 . 0 0 "[ . 1 . 2]" 1
64 1 10 LEU QD 1 11 ALA H . . 4.770 3.856 2.848 4.195 . 0 0 "[ . 1 . 2]" 1
65 1 11 ALA H 1 11 ALA MB . . 2.780 2.088 2.041 2.236 . 0 0 "[ . 1 . 2]" 1
66 1 11 ALA H 1 12 ILE H . . 3.440 2.756 2.728 2.779 . 0 0 "[ . 1 . 2]" 1
67 1 11 ALA H 1 12 ILE HB . . 5.490 5.273 5.222 5.335 . 0 0 "[ . 1 . 2]" 1
68 1 11 ALA H 1 12 ILE MG . . 5.150 3.650 3.609 3.721 . 0 0 "[ . 1 . 2]" 1
69 1 11 ALA MB 1 12 ILE H . . 4.110 2.436 2.285 2.475 . 0 0 "[ . 1 . 2]" 1
70 1 12 ILE H 1 12 ILE HB . . 3.480 2.605 2.572 2.636 . 0 0 "[ . 1 . 2]" 1
71 1 12 ILE H 1 12 ILE MD . . 4.520 4.105 4.048 4.127 . 0 0 "[ . 1 . 2]" 1
72 1 12 ILE H 1 12 ILE QG . . 4.250 4.047 4.037 4.055 . 0 0 "[ . 1 . 2]" 1
73 1 12 ILE H 1 12 ILE MG . . 4.070 1.924 1.911 1.960 . 0 0 "[ . 1 . 2]" 1
74 1 12 ILE MD 1 16 ILE H . . 4.390 3.482 3.336 3.947 . 0 0 "[ . 1 . 2]" 1
75 1 12 ILE QG 1 13 THR H . . 4.790 3.637 3.528 4.161 . 0 0 "[ . 1 . 2]" 1
76 1 12 ILE QG 1 16 ILE H . . 4.060 4.043 3.812 4.076 0.016 1 0 "[ . 1 . 2]" 1
77 1 14 PHE H 1 15 GLY H . . 3.710 2.653 2.614 2.716 . 0 0 "[ . 1 . 2]" 1
78 1 15 GLY H 1 16 ILE H . . 3.860 2.810 2.762 2.879 . 0 0 "[ . 1 . 2]" 1
79 1 15 GLY H 1 16 ILE HA . . 5.490 5.376 5.345 5.430 . 0 0 "[ . 1 . 2]" 1
80 1 15 GLY H 1 18 MET QB . . 4.870 4.703 4.620 4.853 . 0 0 "[ . 1 . 2]" 1
81 1 15 GLY QA 1 18 MET H . . 4.590 3.733 3.549 3.948 . 0 0 "[ . 1 . 2]" 1
82 1 16 ILE H 1 16 ILE HB . . 3.650 2.654 2.482 3.612 . 0 0 "[ . 1 . 2]" 1
83 1 16 ILE H 1 16 ILE MD . . 4.520 3.563 3.256 4.375 . 0 0 "[ . 1 . 2]" 1
84 1 16 ILE H 1 16 ILE MG . . 4.420 3.170 1.916 3.764 . 0 0 "[ . 1 . 2]" 1
85 1 16 ILE H 1 17 VAL H . . 4.130 2.769 2.650 2.860 . 0 0 "[ . 1 . 2]" 1
86 1 16 ILE H 1 18 MET H . . 4.860 4.279 4.065 4.416 . 0 0 "[ . 1 . 2]" 1
87 1 16 ILE HA 1 19 MET H . . 4.480 3.651 3.355 3.821 . 0 0 "[ . 1 . 2]" 1
88 1 16 ILE HB 1 17 VAL H . . 3.660 2.867 2.295 3.890 0.230 9 0 "[ . 1 . 2]" 1
89 1 16 ILE MG 1 17 VAL H . . 4.520 2.956 1.953 3.959 . 0 0 "[ . 1 . 2]" 1
90 1 17 VAL H 1 17 VAL HB . . 3.300 2.536 2.466 2.589 . 0 0 "[ . 1 . 2]" 1
91 1 17 VAL H 1 17 VAL MG1 . . 3.840 3.762 3.756 3.766 . 0 0 "[ . 1 . 2]" 1
92 1 17 VAL H 1 17 VAL MG2 . . 3.210 2.156 1.949 2.355 . 0 0 "[ . 1 . 2]" 1
93 1 17 VAL H 1 18 MET H . . 3.480 2.805 2.631 2.928 . 0 0 "[ . 1 . 2]" 1
94 1 17 VAL HA 1 20 THR H . . 4.810 3.611 3.442 3.746 . 0 0 "[ . 1 . 2]" 1
95 1 17 VAL HB 1 18 MET H . . 3.190 2.468 2.343 2.723 . 0 0 "[ . 1 . 2]" 1
96 1 17 VAL MG1 1 18 MET H . . 3.680 3.301 3.142 3.572 . 0 0 "[ . 1 . 2]" 1
97 1 17 VAL MG1 1 19 MET H . . 5.500 5.064 4.935 5.183 . 0 0 "[ . 1 . 2]" 1
98 1 17 VAL MG1 1 20 THR H . . 5.080 4.677 4.448 4.817 . 0 0 "[ . 1 . 2]" 1
99 1 17 VAL MG2 1 18 MET H . . 4.150 3.817 3.751 3.923 . 0 0 "[ . 1 . 2]" 1
100 1 18 MET H 1 18 MET QB . . 3.030 2.231 2.044 2.294 . 0 0 "[ . 1 . 2]" 1
101 1 18 MET H 1 19 MET H . . 3.510 2.748 2.543 2.876 . 0 0 "[ . 1 . 2]" 1
102 1 18 MET H 1 20 THR H . . 4.830 4.134 3.946 4.284 . 0 0 "[ . 1 . 2]" 1
103 1 18 MET HA 1 20 THR H . . 4.440 4.387 4.049 4.455 0.015 18 0 "[ . 1 . 2]" 1
104 1 18 MET QB 1 19 MET H . . 3.540 2.457 2.326 2.734 . 0 0 "[ . 1 . 2]" 1
105 1 18 MET QB 1 20 THR H . . 4.710 4.651 4.393 4.803 0.093 13 0 "[ . 1 . 2]" 1
106 1 19 MET H 1 19 MET QB . . 3.310 2.232 2.195 2.251 . 0 0 "[ . 1 . 2]" 1
107 1 19 MET H 1 19 MET QG . . 4.030 3.955 3.893 4.011 . 0 0 "[ . 1 . 2]" 1
108 1 19 MET H 1 20 THR H . . 3.410 2.710 2.597 2.828 . 0 0 "[ . 1 . 2]" 1
109 1 19 MET H 1 21 LEU QD . . 5.500 4.901 4.725 5.227 . 0 0 "[ . 1 . 2]" 1
110 1 19 MET HA 1 21 LEU H . . 5.190 4.657 4.396 4.968 . 0 0 "[ . 1 . 2]" 1
111 1 19 MET HA 1 22 ILE H . . 4.490 3.802 3.589 4.043 . 0 0 "[ . 1 . 2]" 1
112 1 19 MET QB 1 20 THR H . . 3.550 2.580 2.476 2.806 . 0 0 "[ . 1 . 2]" 1
113 1 19 MET QB 1 21 LEU H . . 5.340 4.863 4.622 5.200 . 0 0 "[ . 1 . 2]" 1
114 1 19 MET QG 1 20 THR H . . 4.400 3.921 3.550 4.392 . 0 0 "[ . 1 . 2]" 1
115 1 19 MET QG 1 23 ASP H . . 4.590 4.324 4.100 4.559 . 0 0 "[ . 1 . 2]" 1
116 1 20 THR H 1 20 THR HB . . 3.360 2.700 2.499 3.372 0.012 17 0 "[ . 1 . 2]" 1
117 1 20 THR H 1 21 LEU H . . 3.660 2.682 2.489 2.795 . 0 0 "[ . 1 . 2]" 1
118 1 20 THR H 1 21 LEU QD . . 5.410 4.634 4.490 4.801 . 0 0 "[ . 1 . 2]" 1
119 1 20 THR H 1 21 LEU HG . . 4.600 4.583 4.468 4.657 0.057 13 0 "[ . 1 . 2]" 1
120 1 20 THR H 1 23 ASP H . . 4.800 4.579 4.450 4.669 . 0 0 "[ . 1 . 2]" 1
121 1 20 THR HA 1 23 ASP H . . 4.620 3.548 3.414 3.701 . 0 0 "[ . 1 . 2]" 1
122 1 20 THR HB 1 21 LEU H . . 4.160 2.735 2.247 4.000 . 0 0 "[ . 1 . 2]" 1
123 1 21 LEU H 1 21 LEU QD . . 3.710 3.078 2.968 3.233 . 0 0 "[ . 1 . 2]" 1
124 1 21 LEU H 1 21 LEU HG . . 4.330 2.387 2.109 2.756 . 0 0 "[ . 1 . 2]" 1
125 1 21 LEU H 1 23 ASP H . . 4.950 4.042 3.898 4.289 . 0 0 "[ . 1 . 2]" 1
126 1 21 LEU HA 1 25 TYR H . . 4.190 3.938 3.755 4.119 . 0 0 "[ . 1 . 2]" 1
127 1 21 LEU QB 1 22 ILE H . . 4.410 2.465 2.157 3.460 . 0 0 "[ . 1 . 2]" 1
128 1 21 LEU QB 1 25 TYR H . . 5.230 4.748 4.647 4.864 . 0 0 "[ . 1 . 2]" 1
129 1 21 LEU QD 1 22 ILE H . . 3.980 3.784 2.790 4.020 0.040 20 0 "[ . 1 . 2]" 1
130 1 21 LEU QD 1 25 TYR H . . 5.360 4.969 4.181 5.313 . 0 0 "[ . 1 . 2]" 1
131 1 22 ILE H 1 22 ILE HB . . 3.640 2.673 2.394 3.618 . 0 0 "[ . 1 . 2]" 1
132 1 22 ILE H 1 22 ILE MD . . 3.660 3.315 2.600 3.808 0.148 14 0 "[ . 1 . 2]" 1
133 1 22 ILE H 1 23 ASP H . . 3.830 2.620 2.518 2.812 . 0 0 "[ . 1 . 2]" 1
134 1 22 ILE MD 1 23 ASP H . . 4.720 4.407 3.844 4.740 0.020 15 0 "[ . 1 . 2]" 1
135 1 23 ASP H 1 24 ILE H . . 4.750 2.774 2.665 2.857 . 0 0 "[ . 1 . 2]" 1
136 1 23 ASP H 1 26 HIS QB . . 4.580 4.586 4.543 4.630 0.050 18 0 "[ . 1 . 2]" 1
137 1 23 ASP HA 1 26 HIS H . . 4.550 3.735 3.594 3.898 . 0 0 "[ . 1 . 2]" 1
138 1 23 ASP QB 1 24 ILE H . . 4.130 2.412 2.346 2.654 . 0 0 "[ . 1 . 2]" 1
139 1 24 ILE H 1 24 ILE HB . . 3.660 2.651 2.482 3.617 . 0 0 "[ . 1 . 2]" 1
140 1 24 ILE H 1 24 ILE MD . . 4.150 3.400 3.052 4.263 0.113 8 0 "[ . 1 . 2]" 1
141 1 24 ILE H 1 24 ILE QG . . 4.340 2.272 1.938 4.048 . 0 0 "[ . 1 . 2]" 1
142 1 24 ILE H 1 25 TYR H . . 4.150 2.727 2.584 2.913 . 0 0 "[ . 1 . 2]" 1
143 1 24 ILE H 1 26 HIS QB . . 4.900 4.819 4.720 4.932 0.032 8 0 "[ . 1 . 2]" 1
144 1 24 ILE H 1 27 ALA H . . 5.500 4.734 4.462 4.832 . 0 0 "[ . 1 . 2]" 1
145 1 24 ILE HA 1 27 ALA H . . 4.840 3.561 3.443 3.720 . 0 0 "[ . 1 . 2]" 1
146 1 24 ILE HB 1 25 TYR H . . 4.200 2.670 2.254 3.952 . 0 0 "[ . 1 . 2]" 1
147 1 24 ILE MD 1 25 TYR H . . 4.850 4.281 2.494 4.900 0.050 8 0 "[ . 1 . 2]" 1
148 1 25 TYR H 1 25 TYR QB . . 3.790 2.215 2.095 2.264 . 0 0 "[ . 1 . 2]" 1
149 1 25 TYR H 1 26 HIS H . . 4.520 2.693 2.545 2.850 . 0 0 "[ . 1 . 2]" 1
150 1 25 TYR H 1 26 HIS QB . . 4.560 4.456 4.311 4.562 0.002 16 0 "[ . 1 . 2]" 1
151 1 25 TYR HA 1 28 VAL H . . 4.410 3.755 3.625 3.872 . 0 0 "[ . 1 . 2]" 1
152 1 25 TYR QB 1 26 HIS H . . 4.340 2.645 2.393 2.775 . 0 0 "[ . 1 . 2]" 1
153 1 26 HIS H 1 27 ALA H . . 4.340 2.655 2.528 2.850 . 0 0 "[ . 1 . 2]" 1
154 1 26 HIS QB 1 29 ASP H . . 5.500 5.075 4.940 5.237 . 0 0 "[ . 1 . 2]" 1
155 1 27 ALA H 1 27 ALA MB . . 3.470 2.127 2.024 2.242 . 0 0 "[ . 1 . 2]" 1
156 1 27 ALA H 1 28 VAL HB . . 5.250 5.029 4.827 5.254 0.004 4 0 "[ . 1 . 2]" 1
157 1 27 ALA H 1 28 VAL QG . . 4.700 4.043 3.493 4.259 . 0 0 "[ . 1 . 2]" 1
158 1 27 ALA H 1 29 ASP H . . 5.500 4.112 3.892 4.367 . 0 0 "[ . 1 . 2]" 1
159 1 27 ALA MB 1 28 VAL H . . 3.990 2.464 2.324 2.657 . 0 0 "[ . 1 . 2]" 1
160 1 28 VAL H 1 28 VAL QG . . 3.610 2.087 1.905 2.262 . 0 0 "[ . 1 . 2]" 1
161 1 28 VAL H 1 29 ASP H . . 4.080 2.682 2.521 2.739 . 0 0 "[ . 1 . 2]" 1
162 1 28 VAL QG 1 29 ASP H . . 4.480 2.911 2.025 3.322 . 0 0 "[ . 1 . 2]" 1
163 1 29 ASP H 1 29 ASP QB . . 3.820 2.245 2.133 2.288 . 0 0 "[ . 1 . 2]" 1
164 1 29 ASP H 1 30 SER H . . 4.380 2.616 2.486 2.798 . 0 0 "[ . 1 . 2]" 1
165 1 29 ASP QB 1 30 SER H . . 5.100 2.666 2.461 3.279 . 0 0 "[ . 1 . 2]" 1
166 1 32 MET H 1 34 PRO QB . . 5.500 5.506 5.498 5.536 0.036 6 0 "[ . 1 . 2]" 1
167 1 33 SER H 1 34 PRO QB . . 4.940 4.799 4.707 4.869 . 0 0 "[ . 1 . 2]" 1
168 1 38 LEU QD 1 39 GLU H . . 4.110 3.270 2.047 3.983 . 0 0 "[ . 1 . 2]" 1
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