NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541645 |
2ls3   |
18409 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ls3
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 224
_Distance_constraint_stats_list.Viol_count 666
_Distance_constraint_stats_list.Viol_total 1065.137
_Distance_constraint_stats_list.Viol_max 0.768
_Distance_constraint_stats_list.Viol_rms 0.0502
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0119
_Distance_constraint_stats_list.Viol_average_violations_only 0.0800
_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 2 HIS 5.054 0.768 2 7 "[ + *- * 1 .** *2]"
1 3 LEU 3.836 0.223 19 0 "[ . 1 . 2]"
1 4 LEU 2.572 0.202 17 0 "[ . 1 . 2]"
1 5 GLN 0.109 0.033 8 0 "[ . 1 . 2]"
1 6 THR 4.799 0.192 15 0 "[ . 1 . 2]"
1 7 VAL 3.703 0.192 15 0 "[ . 1 . 2]"
1 8 LEU 1.188 0.109 7 0 "[ . 1 . 2]"
1 9 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.129 0.027 14 0 "[ . 1 . 2]"
1 11 ILE 6.984 0.173 12 0 "[ . 1 . 2]"
1 12 GLN 1.814 0.093 16 0 "[ . 1 . 2]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 VAL 15.109 0.554 18 1 "[ . 1 . + 2]"
1 15 ILE 11.159 0.554 18 1 "[ . 1 . + 2]"
1 16 SER 0.009 0.006 6 0 "[ . 1 . 2]"
1 17 TYR 2.609 0.120 18 0 "[ . 1 . 2]"
1 18 PHE 1.361 0.382 2 0 "[ . 1 . 2]"
1 19 LEU 0.667 0.105 13 0 "[ . 1 . 2]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.161 0.045 6 0 "[ . 1 . 2]"
1 22 ILE 1.369 0.212 11 0 "[ . 1 . 2]"
1 23 PHE 6.518 0.313 3 0 "[ . 1 . 2]"
1 24 MET 1.551 0.227 14 0 "[ . 1 . 2]"
1 25 THR 0.551 0.137 7 0 "[ . 1 . 2]"
1 26 TYR 4.900 0.129 7 0 "[ . 1 . 2]"
1 27 ASN 4.274 0.129 7 0 "[ . 1 . 2]"
1 28 LYS 0.282 0.193 10 0 "[ . 1 . 2]"
1 29 LYS 0.020 0.020 10 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 2 HIS HA 1 2 HIS HD1 . . 3.980 3.779 2.286 4.748 0.768 2 7 "[ + *- * 1 .** *2]" 1
2 1 2 HIS HA 1 3 LEU H . . 3.070 2.741 2.243 3.058 . 0 0 "[ . 1 . 2]" 1
3 1 2 HIS HA 1 4 LEU H . . 4.610 3.548 3.122 4.560 . 0 0 "[ . 1 . 2]" 1
4 1 2 HIS HA 1 5 GLN H . . 4.070 3.877 3.239 4.078 0.008 3 0 "[ . 1 . 2]" 1
5 1 2 HIS HB3 1 3 LEU H . . 4.260 4.237 4.149 4.266 0.006 14 0 "[ . 1 . 2]" 1
6 1 3 LEU H 1 3 LEU MD1 . . 4.070 3.036 1.865 4.072 0.002 3 0 "[ . 1 . 2]" 1
7 1 3 LEU H 1 3 LEU QD . . 3.700 1.979 1.661 2.599 . 0 0 "[ . 1 . 2]" 1
8 1 3 LEU H 1 3 LEU MD2 . . 4.070 2.261 1.831 4.067 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU H 1 3 LEU HG . . 3.340 3.042 2.456 3.563 0.223 19 0 "[ . 1 . 2]" 1
10 1 3 LEU H 1 4 LEU H . . 3.490 2.824 2.112 3.343 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU HA 1 3 LEU MD1 . . 3.520 2.812 1.940 3.538 0.018 2 0 "[ . 1 . 2]" 1
12 1 3 LEU HA 1 3 LEU MD2 . . 3.520 2.673 1.886 3.627 0.107 18 0 "[ . 1 . 2]" 1
13 1 3 LEU HA 1 3 LEU HG . . 3.620 3.497 2.558 3.707 0.087 9 0 "[ . 1 . 2]" 1
14 1 3 LEU HA 1 4 LEU H . . 3.510 3.583 3.465 3.634 0.124 15 0 "[ . 1 . 2]" 1
15 1 3 LEU HA 1 6 THR MG . . 4.130 3.839 3.246 4.164 0.034 3 0 "[ . 1 . 2]" 1
16 1 3 LEU HA 1 7 VAL QG . . 5.790 4.585 3.758 5.515 . 0 0 "[ . 1 . 2]" 1
17 1 3 LEU QD 1 6 THR H . . 5.920 4.896 4.580 5.366 . 0 0 "[ . 1 . 2]" 1
18 1 4 LEU H 1 4 LEU MD1 . . 3.500 3.368 2.782 3.702 0.202 17 0 "[ . 1 . 2]" 1
19 1 4 LEU H 1 4 LEU QD . . 3.050 1.881 1.792 2.222 . 0 0 "[ . 1 . 2]" 1
20 1 4 LEU H 1 4 LEU MD2 . . 3.500 1.893 1.799 2.247 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU H 1 5 GLN H . . 3.340 2.758 2.023 3.001 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU HA 1 4 LEU MD1 . . 3.450 2.231 1.903 3.621 0.171 17 0 "[ . 1 . 2]" 1
23 1 4 LEU HA 1 4 LEU QD . . 2.820 1.950 1.892 2.053 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU HA 1 4 LEU MD2 . . 3.450 2.791 1.938 3.416 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 7 VAL H . . 3.710 2.830 2.706 3.212 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 7 VAL HB . . 3.750 2.460 1.990 3.133 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 7 VAL QG . . 5.090 2.040 1.958 2.450 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLN H 1 5 GLN HG3 . . 4.470 4.185 2.881 4.503 0.033 8 0 "[ . 1 . 2]" 1
29 1 5 GLN H 1 6 THR H . . 3.350 2.930 2.650 2.988 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLN HA 1 8 LEU QD . . 3.300 1.812 1.759 1.974 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLN HA 1 8 LEU HG . . 4.160 3.683 2.790 4.146 . 0 0 "[ . 1 . 2]" 1
32 1 6 THR H 1 6 THR HB . . 3.040 2.570 2.459 2.967 . 0 0 "[ . 1 . 2]" 1
33 1 6 THR H 1 6 THR MG . . 3.890 2.433 2.071 3.550 . 0 0 "[ . 1 . 2]" 1
34 1 6 THR H 1 7 VAL H . . 3.400 2.405 2.246 2.654 . 0 0 "[ . 1 . 2]" 1
35 1 6 THR HA 1 6 THR MG . . 3.070 3.062 2.206 3.237 0.167 15 0 "[ . 1 . 2]" 1
36 1 6 THR HA 1 9 HIS HB3 . . 4.910 3.850 2.834 4.793 . 0 0 "[ . 1 . 2]" 1
37 1 6 THR HB 1 7 VAL H . . 3.570 3.514 2.353 3.762 0.192 15 0 "[ . 1 . 2]" 1
38 1 6 THR HB 1 7 VAL QG . . 5.620 4.217 3.122 4.469 . 0 0 "[ . 1 . 2]" 1
39 1 6 THR MG 1 7 VAL H . . 4.000 2.149 1.769 4.037 0.037 3 0 "[ . 1 . 2]" 1
40 1 6 THR MG 1 7 VAL QG . . 5.190 2.436 1.903 4.431 . 0 0 "[ . 1 . 2]" 1
41 1 6 THR MG 1 10 ILE H . . 4.370 4.350 4.215 4.397 0.027 14 0 "[ . 1 . 2]" 1
42 1 7 VAL H 1 7 VAL HB . . 3.290 2.649 2.626 2.672 . 0 0 "[ . 1 . 2]" 1
43 1 7 VAL H 1 7 VAL MG1 . . 3.620 3.682 3.673 3.692 0.072 19 0 "[ . 1 . 2]" 1
44 1 7 VAL H 1 7 VAL QG . . 3.040 1.869 1.856 1.902 . 0 0 "[ . 1 . 2]" 1
45 1 7 VAL H 1 7 VAL MG2 . . 3.620 1.875 1.861 1.908 . 0 0 "[ . 1 . 2]" 1
46 1 7 VAL H 1 8 LEU H . . 3.460 2.819 2.699 2.889 . 0 0 "[ . 1 . 2]" 1
47 1 7 VAL HA 1 7 VAL MG1 . . 3.000 2.272 2.191 2.354 . 0 0 "[ . 1 . 2]" 1
48 1 7 VAL HA 1 7 VAL QG . . 2.490 2.080 2.041 2.109 . 0 0 "[ . 1 . 2]" 1
49 1 7 VAL HA 1 7 VAL MG2 . . 3.000 2.415 2.374 2.459 . 0 0 "[ . 1 . 2]" 1
50 1 7 VAL HA 1 9 HIS H . . 4.390 4.242 3.862 4.389 . 0 0 "[ . 1 . 2]" 1
51 1 7 VAL HA 1 10 ILE H . . 3.710 3.018 2.927 3.193 . 0 0 "[ . 1 . 2]" 1
52 1 7 VAL HA 1 10 ILE HB . . 3.630 2.042 1.996 2.177 . 0 0 "[ . 1 . 2]" 1
53 1 7 VAL HB 1 8 LEU H . . 3.710 2.787 2.700 3.019 . 0 0 "[ . 1 . 2]" 1
54 1 7 VAL HB 1 11 ILE MD . . 3.780 3.745 3.652 3.772 . 0 0 "[ . 1 . 2]" 1
55 1 7 VAL QG 1 8 LEU H . . 3.420 3.367 3.330 3.468 0.048 6 0 "[ . 1 . 2]" 1
56 1 7 VAL QG 1 10 ILE H . . 5.520 4.066 3.921 4.231 . 0 0 "[ . 1 . 2]" 1
57 1 7 VAL QG 1 10 ILE HB . . 5.500 2.956 2.652 3.224 . 0 0 "[ . 1 . 2]" 1
58 1 7 VAL MG1 1 8 LEU H . . 3.860 3.827 3.750 3.909 0.049 6 0 "[ . 1 . 2]" 1
59 1 7 VAL MG2 1 8 LEU H . . 3.860 3.737 3.652 3.877 0.017 6 0 "[ . 1 . 2]" 1
60 1 8 LEU H 1 8 LEU QD . . 3.330 3.036 2.776 3.378 0.048 6 0 "[ . 1 . 2]" 1
61 1 8 LEU H 1 8 LEU HG . . 3.800 2.509 1.935 3.489 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU H 1 9 HIS H . . 3.480 2.760 2.579 2.902 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU HA 1 8 LEU QD . . 2.830 2.675 2.178 2.939 0.109 7 0 "[ . 1 . 2]" 1
64 1 8 LEU HA 1 8 LEU HG . . 3.790 3.147 2.789 3.702 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU HA 1 11 ILE H . . 4.030 3.877 3.628 4.028 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU HA 1 11 ILE HB . . 3.550 3.177 2.967 3.315 . 0 0 "[ . 1 . 2]" 1
67 1 9 HIS H 1 9 HIS HB3 . . 3.540 2.995 2.276 3.470 . 0 0 "[ . 1 . 2]" 1
68 1 9 HIS H 1 10 ILE H . . 3.450 2.464 2.204 2.681 . 0 0 "[ . 1 . 2]" 1
69 1 9 HIS HA 1 9 HIS HD1 . . 4.280 3.015 2.121 3.844 . 0 0 "[ . 1 . 2]" 1
70 1 9 HIS HA 1 12 GLN H . . 3.980 3.390 3.317 3.439 . 0 0 "[ . 1 . 2]" 1
71 1 9 HIS HA 1 12 GLN HB3 . . 4.230 3.174 2.937 3.396 . 0 0 "[ . 1 . 2]" 1
72 1 9 HIS HA 1 13 VAL H . . 4.600 4.437 4.316 4.515 . 0 0 "[ . 1 . 2]" 1
73 1 9 HIS HB3 1 10 ILE H . . 4.130 3.080 2.765 3.593 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE H 1 10 ILE HB . . 3.380 2.325 2.221 2.408 . 0 0 "[ . 1 . 2]" 1
75 1 10 ILE H 1 10 ILE HG13 . . 3.900 3.001 2.172 3.736 . 0 0 "[ . 1 . 2]" 1
76 1 10 ILE H 1 11 ILE H . . 3.460 2.821 2.717 3.049 . 0 0 "[ . 1 . 2]" 1
77 1 10 ILE HA 1 10 ILE HG13 . . 3.770 3.269 2.641 3.741 . 0 0 "[ . 1 . 2]" 1
78 1 10 ILE HA 1 13 VAL H . . 3.610 3.494 3.348 3.557 . 0 0 "[ . 1 . 2]" 1
79 1 10 ILE HA 1 13 VAL HB . . 3.790 3.562 3.361 3.653 . 0 0 "[ . 1 . 2]" 1
80 1 10 ILE HB 1 11 ILE H . . 3.650 2.390 2.268 2.477 . 0 0 "[ . 1 . 2]" 1
81 1 11 ILE H 1 11 ILE HB . . 3.410 2.140 2.134 2.145 . 0 0 "[ . 1 . 2]" 1
82 1 11 ILE H 1 11 ILE MD . . 3.510 1.956 1.889 2.019 . 0 0 "[ . 1 . 2]" 1
83 1 11 ILE H 1 11 ILE HG13 . . 3.800 3.819 3.811 3.837 0.037 3 0 "[ . 1 . 2]" 1
84 1 11 ILE H 1 11 ILE MG . . 3.430 3.586 3.580 3.590 0.160 18 0 "[ . 1 . 2]" 1
85 1 11 ILE H 1 12 GLN H . . 3.730 2.689 2.660 2.719 . 0 0 "[ . 1 . 2]" 1
86 1 11 ILE HA 1 11 ILE MD . . 3.290 2.321 2.281 2.380 . 0 0 "[ . 1 . 2]" 1
87 1 11 ILE HA 1 11 ILE HG13 . . 3.810 2.398 2.383 2.410 . 0 0 "[ . 1 . 2]" 1
88 1 11 ILE HA 1 11 ILE MG . . 3.160 2.678 2.648 2.699 . 0 0 "[ . 1 . 2]" 1
89 1 11 ILE HA 1 14 VAL HB . . 3.600 3.763 3.753 3.773 0.173 12 0 "[ . 1 . 2]" 1
90 1 11 ILE HB 1 12 GLN H . . 3.730 3.377 3.346 3.408 . 0 0 "[ . 1 . 2]" 1
91 1 11 ILE HB 1 14 VAL QG . . 5.490 4.152 4.124 4.170 . 0 0 "[ . 1 . 2]" 1
92 1 11 ILE MD 1 12 GLN H . . 4.090 4.101 4.087 4.124 0.034 19 0 "[ . 1 . 2]" 1
93 1 11 ILE MG 1 12 GLN H . . 3.840 3.482 3.404 3.525 . 0 0 "[ . 1 . 2]" 1
94 1 12 GLN H 1 12 GLN HB3 . . 3.790 3.087 2.975 3.283 . 0 0 "[ . 1 . 2]" 1
95 1 12 GLN H 1 13 VAL H . . 3.650 2.712 2.618 2.784 . 0 0 "[ . 1 . 2]" 1
96 1 12 GLN H 1 14 VAL H . . 4.540 4.543 4.529 4.560 0.020 3 0 "[ . 1 . 2]" 1
97 1 12 GLN HA 1 15 ILE H . . 4.090 4.166 4.139 4.183 0.093 16 0 "[ . 1 . 2]" 1
98 1 12 GLN HA 1 15 ILE HB . . 3.600 3.071 2.951 3.101 . 0 0 "[ . 1 . 2]" 1
99 1 12 GLN HB3 1 13 VAL H . . 4.080 2.561 2.364 2.734 . 0 0 "[ . 1 . 2]" 1
100 1 13 VAL H 1 13 VAL HB . . 3.390 2.403 2.345 2.458 . 0 0 "[ . 1 . 2]" 1
101 1 13 VAL H 1 13 VAL QG . . 2.970 2.068 1.944 2.228 . 0 0 "[ . 1 . 2]" 1
102 1 13 VAL H 1 14 VAL H . . 3.410 2.999 2.898 3.060 . 0 0 "[ . 1 . 2]" 1
103 1 13 VAL HA 1 13 VAL QG . . 2.780 2.134 2.072 2.191 . 0 0 "[ . 1 . 2]" 1
104 1 13 VAL HB 1 14 VAL H . . 3.680 2.149 2.120 2.170 . 0 0 "[ . 1 . 2]" 1
105 1 13 VAL HB 1 14 VAL HA . . 4.480 4.236 4.161 4.273 . 0 0 "[ . 1 . 2]" 1
106 1 13 VAL HB 1 14 VAL MG1 . . 4.300 4.238 4.178 4.278 . 0 0 "[ . 1 . 2]" 1
107 1 13 VAL HB 1 14 VAL QG . . 3.780 3.062 3.046 3.093 . 0 0 "[ . 1 . 2]" 1
108 1 13 VAL HB 1 14 VAL MG2 . . 4.300 3.141 3.128 3.179 . 0 0 "[ . 1 . 2]" 1
109 1 13 VAL QG 1 14 VAL H . . 3.350 2.841 2.730 2.947 . 0 0 "[ . 1 . 2]" 1
110 1 13 VAL QG 1 14 VAL HA . . 3.600 3.267 3.112 3.444 . 0 0 "[ . 1 . 2]" 1
111 1 14 VAL H 1 14 VAL HB . . 3.420 3.410 3.405 3.431 0.011 18 0 "[ . 1 . 2]" 1
112 1 14 VAL H 1 14 VAL MG1 . . 3.330 2.940 2.905 2.962 . 0 0 "[ . 1 . 2]" 1
113 1 14 VAL H 1 14 VAL QG . . 2.840 1.702 1.696 1.727 . 0 0 "[ . 1 . 2]" 1
114 1 14 VAL H 1 14 VAL MG2 . . 3.330 1.713 1.707 1.740 . 0 0 "[ . 1 . 2]" 1
115 1 14 VAL H 1 15 ILE H . . 3.750 3.246 3.187 3.270 . 0 0 "[ . 1 . 2]" 1
116 1 14 VAL HA 1 14 VAL MG1 . . 3.010 1.993 1.959 2.078 . 0 0 "[ . 1 . 2]" 1
117 1 14 VAL HA 1 14 VAL QG . . 2.510 1.968 1.937 2.046 . 0 0 "[ . 1 . 2]" 1
118 1 14 VAL HA 1 14 VAL MG2 . . 3.010 3.059 3.052 3.073 0.063 18 0 "[ . 1 . 2]" 1
119 1 14 VAL HA 1 17 TYR H . . 3.900 3.319 3.170 3.352 . 0 0 "[ . 1 . 2]" 1
120 1 14 VAL HA 1 17 TYR HB3 . . 4.590 2.464 2.327 3.765 . 0 0 "[ . 1 . 2]" 1
121 1 14 VAL HA 1 18 PHE H . . 4.170 4.178 4.164 4.213 0.043 8 0 "[ . 1 . 2]" 1
122 1 14 VAL HB 1 15 ILE H . . 3.710 2.568 2.523 2.759 . 0 0 "[ . 1 . 2]" 1
123 1 14 VAL HB 1 15 ILE HB . . 4.340 4.786 4.754 4.894 0.554 18 1 "[ . 1 . + 2]" 1
124 1 14 VAL HB 1 17 TYR H . . 4.780 4.824 4.815 4.852 0.072 18 0 "[ . 1 . 2]" 1
125 1 14 VAL QG 1 15 ILE H . . 3.320 2.152 2.119 2.178 . 0 0 "[ . 1 . 2]" 1
126 1 14 VAL QG 1 17 TYR H . . 4.310 4.258 4.233 4.266 . 0 0 "[ . 1 . 2]" 1
127 1 14 VAL MG1 1 15 ILE H . . 3.960 3.987 3.962 4.070 0.110 18 0 "[ . 1 . 2]" 1
128 1 14 VAL MG1 1 17 TYR H . . 4.780 4.778 4.660 4.803 0.023 3 0 "[ . 1 . 2]" 1
129 1 14 VAL MG2 1 15 ILE H . . 3.960 2.161 2.126 2.189 . 0 0 "[ . 1 . 2]" 1
130 1 14 VAL MG2 1 17 TYR H . . 4.780 4.781 4.766 4.859 0.079 18 0 "[ . 1 . 2]" 1
131 1 15 ILE H 1 15 ILE HB . . 3.360 2.338 2.222 2.355 . 0 0 "[ . 1 . 2]" 1
132 1 15 ILE H 1 15 ILE MD . . 3.770 3.767 3.747 3.785 0.015 18 0 "[ . 1 . 2]" 1
133 1 15 ILE H 1 15 ILE HG13 . . 3.880 2.248 2.211 2.469 . 0 0 "[ . 1 . 2]" 1
134 1 15 ILE H 1 16 SER H . . 3.590 2.822 2.788 3.007 . 0 0 "[ . 1 . 2]" 1
135 1 15 ILE H 1 17 TYR H . . 4.640 3.912 3.885 4.058 . 0 0 "[ . 1 . 2]" 1
136 1 15 ILE HA 1 15 ILE MD . . 3.640 3.645 3.631 3.682 0.042 13 0 "[ . 1 . 2]" 1
137 1 15 ILE HA 1 15 ILE HG13 . . 3.830 3.107 2.850 3.140 . 0 0 "[ . 1 . 2]" 1
138 1 15 ILE HA 1 15 ILE MG . . 3.060 2.521 2.504 2.649 . 0 0 "[ . 1 . 2]" 1
139 1 15 ILE HA 1 18 PHE H . . 3.730 2.923 2.895 3.039 . 0 0 "[ . 1 . 2]" 1
140 1 15 ILE HA 1 19 LEU H . . 4.100 3.210 3.008 3.522 . 0 0 "[ . 1 . 2]" 1
141 1 15 ILE HB 1 15 ILE MD . . 2.770 2.491 2.411 2.523 . 0 0 "[ . 1 . 2]" 1
142 1 15 ILE HB 1 16 SER H . . 3.600 2.748 2.692 2.767 . 0 0 "[ . 1 . 2]" 1
143 1 15 ILE MD 1 15 ILE MG . . 2.400 1.829 1.814 1.845 . 0 0 "[ . 1 . 2]" 1
144 1 15 ILE HG13 1 15 ILE MG . . 3.370 3.209 3.202 3.227 . 0 0 "[ . 1 . 2]" 1
145 1 15 ILE MG 1 19 LEU H . . 3.870 3.276 3.075 3.493 . 0 0 "[ . 1 . 2]" 1
146 1 16 SER H 1 17 TYR H . . 3.670 2.617 2.597 2.726 . 0 0 "[ . 1 . 2]" 1
147 1 16 SER HA 1 19 LEU H . . 4.030 3.992 3.752 4.036 0.006 6 0 "[ . 1 . 2]" 1
148 1 17 TYR H 1 17 TYR HB3 . . 3.380 2.244 2.146 3.418 0.038 18 0 "[ . 1 . 2]" 1
149 1 17 TYR H 1 17 TYR HD1 . . 4.120 4.032 2.019 4.148 0.028 6 0 "[ . 1 . 2]" 1
150 1 17 TYR H 1 18 PHE H . . 3.430 2.130 2.074 2.357 . 0 0 "[ . 1 . 2]" 1
151 1 17 TYR H 1 19 LEU H . . 4.500 4.038 3.931 4.294 . 0 0 "[ . 1 . 2]" 1
152 1 17 TYR HA 1 17 TYR HD1 . . 3.770 3.787 3.133 3.834 0.064 13 0 "[ . 1 . 2]" 1
153 1 17 TYR HD1 1 18 PHE H . . 4.190 3.447 3.373 4.310 0.120 18 0 "[ . 1 . 2]" 1
154 1 18 PHE H 1 18 PHE HD1 . . 4.370 3.818 2.443 4.752 0.382 2 0 "[ . 1 . 2]" 1
155 1 18 PHE H 1 19 LEU H . . 3.540 2.447 2.329 2.493 . 0 0 "[ . 1 . 2]" 1
156 1 18 PHE H 1 20 MET H . . 4.170 3.860 3.618 3.980 . 0 0 "[ . 1 . 2]" 1
157 1 18 PHE HA 1 21 LEU H . . 3.540 3.477 3.314 3.585 0.045 6 0 "[ . 1 . 2]" 1
158 1 18 PHE HA 1 21 LEU QD . . 3.440 2.359 2.102 3.047 . 0 0 "[ . 1 . 2]" 1
159 1 18 PHE HA 1 21 LEU HG . . 3.590 3.481 3.229 3.619 0.029 13 0 "[ . 1 . 2]" 1
160 1 19 LEU H 1 19 LEU QD . . 3.500 3.401 3.078 3.605 0.105 13 0 "[ . 1 . 2]" 1
161 1 19 LEU H 1 20 MET H . . 3.650 2.880 2.769 3.005 . 0 0 "[ . 1 . 2]" 1
162 1 19 LEU HA 1 19 LEU QD . . 2.870 1.922 1.856 2.164 . 0 0 "[ . 1 . 2]" 1
163 1 19 LEU HA 1 22 ILE H . . 3.760 2.796 2.652 2.981 . 0 0 "[ . 1 . 2]" 1
164 1 19 LEU HA 1 22 ILE HB . . 3.600 2.297 1.985 2.736 . 0 0 "[ . 1 . 2]" 1
165 1 19 LEU HA 1 22 ILE MD . . 3.640 3.134 2.640 3.734 0.094 13 0 "[ . 1 . 2]" 1
166 1 19 LEU HA 1 23 PHE H . . 4.060 3.238 2.746 4.078 0.018 13 0 "[ . 1 . 2]" 1
167 1 19 LEU QD 1 20 MET H . . 4.280 3.652 2.309 4.083 . 0 0 "[ . 1 . 2]" 1
168 1 20 MET H 1 20 MET HG3 . . 4.440 3.555 2.342 4.414 . 0 0 "[ . 1 . 2]" 1
169 1 20 MET H 1 21 LEU H . . 3.510 2.778 2.663 2.930 . 0 0 "[ . 1 . 2]" 1
170 1 20 MET H 1 22 ILE H . . 4.620 4.128 3.951 4.305 . 0 0 "[ . 1 . 2]" 1
171 1 21 LEU H 1 21 LEU QD . . 3.760 3.371 3.040 3.556 . 0 0 "[ . 1 . 2]" 1
172 1 21 LEU H 1 21 LEU HG . . 3.450 2.858 2.255 3.165 . 0 0 "[ . 1 . 2]" 1
173 1 21 LEU H 1 22 ILE H . . 3.540 2.035 1.876 2.378 . 0 0 "[ . 1 . 2]" 1
174 1 21 LEU H 1 23 PHE H . . 4.750 3.997 3.695 4.664 . 0 0 "[ . 1 . 2]" 1
175 1 21 LEU HA 1 21 LEU QD . . 3.120 2.800 2.087 3.110 . 0 0 "[ . 1 . 2]" 1
176 1 21 LEU HA 1 21 LEU HG . . 3.810 3.506 2.844 3.745 . 0 0 "[ . 1 . 2]" 1
177 1 21 LEU HA 1 24 MET H . . 4.160 3.588 3.332 4.104 . 0 0 "[ . 1 . 2]" 1
178 1 21 LEU HA 1 24 MET HB3 . . 4.320 3.512 2.954 4.309 . 0 0 "[ . 1 . 2]" 1
179 1 21 LEU QD 1 25 THR MG . . 3.530 2.644 1.716 3.567 0.037 13 0 "[ . 1 . 2]" 1
180 1 22 ILE H 1 22 ILE HB . . 3.440 2.615 2.512 2.688 . 0 0 "[ . 1 . 2]" 1
181 1 22 ILE H 1 22 ILE MD . . 3.900 3.629 3.583 3.765 . 0 0 "[ . 1 . 2]" 1
182 1 22 ILE H 1 23 PHE H . . 3.600 2.807 2.632 3.157 . 0 0 "[ . 1 . 2]" 1
183 1 22 ILE H 1 24 MET H . . 4.810 3.897 3.546 4.434 . 0 0 "[ . 1 . 2]" 1
184 1 22 ILE HA 1 22 ILE MD . . 3.590 3.401 2.555 3.641 0.051 16 0 "[ . 1 . 2]" 1
185 1 22 ILE HA 1 22 ILE MG . . 3.120 2.311 2.257 2.381 . 0 0 "[ . 1 . 2]" 1
186 1 22 ILE HA 1 26 TYR H . . 4.170 3.830 3.243 4.166 . 0 0 "[ . 1 . 2]" 1
187 1 22 ILE HB 1 22 ILE MD . . 3.490 2.711 2.566 3.119 . 0 0 "[ . 1 . 2]" 1
188 1 22 ILE HB 1 23 PHE H . . 3.630 2.315 1.945 2.504 . 0 0 "[ . 1 . 2]" 1
189 1 22 ILE MD 1 22 ILE MG . . 2.760 1.801 1.773 1.832 . 0 0 "[ . 1 . 2]" 1
190 1 22 ILE MD 1 23 PHE H . . 4.560 4.580 4.448 4.772 0.212 11 0 "[ . 1 . 2]" 1
191 1 22 ILE HG13 1 23 PHE H . . 4.620 3.888 3.722 4.330 . 0 0 "[ . 1 . 2]" 1
192 1 22 ILE MG 1 23 PHE H . . 3.610 3.450 2.809 3.638 0.028 16 0 "[ . 1 . 2]" 1
193 1 23 PHE H 1 23 PHE HD1 . . 4.140 3.883 1.909 4.453 0.313 3 0 "[ . 1 . 2]" 1
194 1 23 PHE H 1 24 MET H . . 3.590 2.853 2.654 3.134 . 0 0 "[ . 1 . 2]" 1
195 1 23 PHE HA 1 23 PHE HD1 . . 3.560 2.170 1.971 3.597 0.037 13 0 "[ . 1 . 2]" 1
196 1 23 PHE HD1 1 24 MET H . . 4.300 4.368 4.218 4.527 0.227 14 0 "[ . 1 . 2]" 1
197 1 24 MET H 1 24 MET HB3 . . 3.650 3.392 3.134 3.683 0.033 3 0 "[ . 1 . 2]" 1
198 1 24 MET H 1 24 MET HG3 . . 3.890 3.722 3.382 3.888 . 0 0 "[ . 1 . 2]" 1
199 1 24 MET H 1 25 THR H . . 3.640 2.588 1.947 3.361 . 0 0 "[ . 1 . 2]" 1
200 1 24 MET HA 1 27 ASN H . . 3.890 3.681 3.389 3.896 0.006 8 0 "[ . 1 . 2]" 1
201 1 24 MET HB3 1 25 THR H . . 4.320 2.892 2.105 3.555 . 0 0 "[ . 1 . 2]" 1
202 1 25 THR H 1 25 THR HB . . 3.530 3.150 1.972 3.543 0.013 9 0 "[ . 1 . 2]" 1
203 1 25 THR H 1 25 THR MG . . 3.720 2.654 1.869 3.669 . 0 0 "[ . 1 . 2]" 1
204 1 25 THR H 1 26 TYR H . . 3.530 2.671 2.264 2.959 . 0 0 "[ . 1 . 2]" 1
205 1 25 THR H 1 27 ASN H . . 4.540 3.848 3.549 4.150 . 0 0 "[ . 1 . 2]" 1
206 1 25 THR HA 1 25 THR MG . . 2.930 2.414 2.117 3.067 0.137 7 0 "[ . 1 . 2]" 1
207 1 25 THR HA 1 28 LYS H . . 4.730 4.250 3.417 4.724 . 0 0 "[ . 1 . 2]" 1
208 1 25 THR HB 1 26 TYR H . . 3.680 3.420 2.418 3.782 0.102 9 0 "[ . 1 . 2]" 1
209 1 25 THR MG 1 26 TYR H . . 3.990 3.810 2.626 4.032 0.042 13 0 "[ . 1 . 2]" 1
210 1 26 TYR H 1 26 TYR HB3 . . 3.400 3.412 3.406 3.421 0.021 13 0 "[ . 1 . 2]" 1
211 1 26 TYR H 1 26 TYR HD1 . . 3.990 2.517 1.936 2.731 . 0 0 "[ . 1 . 2]" 1
212 1 26 TYR H 1 27 ASN H . . 3.520 2.669 2.599 2.713 . 0 0 "[ . 1 . 2]" 1
213 1 26 TYR HA 1 26 TYR HD1 . . 3.640 2.305 2.118 3.195 . 0 0 "[ . 1 . 2]" 1
214 1 26 TYR HA 1 27 ASN H . . 3.200 3.259 3.229 3.323 0.123 9 0 "[ . 1 . 2]" 1
215 1 26 TYR HB3 1 26 TYR HD1 . . 3.730 3.621 3.567 3.764 0.034 20 0 "[ . 1 . 2]" 1
216 1 26 TYR HB3 1 27 ASN H . . 4.200 4.246 4.206 4.274 0.074 7 0 "[ . 1 . 2]" 1
217 1 26 TYR HD1 1 27 ASN H . . 4.300 4.407 4.392 4.429 0.129 7 0 "[ . 1 . 2]" 1
218 1 27 ASN H 1 27 ASN HB3 . . 3.620 3.202 2.325 3.606 . 0 0 "[ . 1 . 2]" 1
219 1 27 ASN H 1 27 ASN HD21 . . 4.520 3.082 1.898 4.501 . 0 0 "[ . 1 . 2]" 1
220 1 27 ASN H 1 27 ASN QD . . 4.290 2.963 1.889 4.016 . 0 0 "[ . 1 . 2]" 1
221 1 27 ASN H 1 27 ASN HD22 . . 4.520 4.391 3.389 4.547 0.027 5 0 "[ . 1 . 2]" 1
222 1 27 ASN H 1 28 LYS H . . 3.670 2.516 1.913 3.054 . 0 0 "[ . 1 . 2]" 1
223 1 28 LYS H 1 28 LYS HB3 . . 3.730 3.393 2.312 3.923 0.193 10 0 "[ . 1 . 2]" 1
224 1 28 LYS H 1 29 LYS H . . 3.420 3.030 2.296 3.440 0.020 10 0 "[ . 1 . 2]" 1
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