NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571815 |
2m8m   |
19262 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m8m
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 222
_Distance_constraint_stats_list.Viol_count 213
_Distance_constraint_stats_list.Viol_total 169.278
_Distance_constraint_stats_list.Viol_max 0.310
_Distance_constraint_stats_list.Viol_rms 0.0116
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0397
_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 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 0.024 0.024 15 0 "[ . 1 . 2]"
1 3 GLN 1.020 0.310 13 0 "[ . 1 . 2]"
1 4 GLU 0.316 0.099 3 0 "[ . 1 . 2]"
1 5 LEU 0.133 0.037 1 0 "[ . 1 . 2]"
1 6 LEU 1.436 0.310 13 0 "[ . 1 . 2]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 0.013 0.013 12 0 "[ . 1 . 2]"
1 9 ASP 0.479 0.056 16 0 "[ . 1 . 2]"
1 10 LYS 0.650 0.061 2 0 "[ . 1 . 2]"
1 11 TRP 0.368 0.050 11 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 0.364 0.091 3 0 "[ . 1 . 2]"
1 15 TRP 0.596 0.091 3 0 "[ . 1 . 2]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 TRP 0.399 0.056 17 0 "[ . 1 . 2]"
1 18 PHE 0.002 0.002 14 0 "[ . 1 . 2]"
1 19 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ILE 0.919 0.062 2 0 "[ . 1 . 2]"
1 21 THR 0.396 0.056 17 0 "[ . 1 . 2]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 TRP 0.876 0.046 7 0 "[ . 1 . 2]"
1 24 LEU 0.593 0.081 5 0 "[ . 1 . 2]"
1 25 TRP 0.223 0.081 5 0 "[ . 1 . 2]"
1 26 TYR 0.961 0.067 1 0 "[ . 1 . 2]"
1 27 ILE 2.034 0.112 13 0 "[ . 1 . 2]"
1 28 LYS 1.775 0.154 15 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 ASN QB 1 1 ASN QD . . 2.940 2.280 2.181 2.498 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU QB 1 3 GLN H . . 3.850 3.086 2.067 3.874 0.024 15 0 "[ . 1 . 2]" 1
3 1 3 GLN H 1 3 GLN QB . . 3.650 2.416 2.145 2.570 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLN H 1 3 GLN QG . . 3.730 2.332 2.062 3.864 0.134 2 0 "[ . 1 . 2]" 1
5 1 3 GLN H 1 4 GLU H . . 3.900 2.827 2.677 2.977 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLN HA 1 3 GLN QG . . 3.500 3.060 2.304 3.518 0.018 3 0 "[ . 1 . 2]" 1
7 1 3 GLN HA 1 6 LEU H . . 5.250 3.311 3.059 3.610 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLN HA 1 6 LEU QB . . 3.000 2.309 2.077 2.684 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLN QB 1 6 LEU QD . . 3.920 3.795 3.420 4.230 0.310 13 0 "[ . 1 . 2]" 1
10 1 3 GLN QG 1 4 GLU H . . 4.330 3.117 2.278 4.302 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU H 1 4 GLU HB2 . . 3.720 2.431 2.103 3.597 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLU H 1 4 GLU QB . . 3.240 2.302 2.066 2.557 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU H 1 4 GLU HB3 . . 3.720 3.258 2.366 3.667 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLU H 1 4 GLU QG . . 3.820 2.968 2.132 3.919 0.099 3 0 "[ . 1 . 2]" 1
15 1 4 GLU H 1 5 LEU H . . 4.000 2.699 2.470 2.829 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLU HA 1 4 GLU QB . . 2.520 2.429 2.165 2.541 0.021 8 0 "[ . 1 . 2]" 1
17 1 4 GLU HA 1 4 GLU QG . . 3.740 2.467 2.157 3.371 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLU QB 1 5 LEU H . . 3.730 2.773 2.361 3.646 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLU HB2 1 5 LEU H . . 4.490 3.224 2.665 4.070 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLU HB3 1 5 LEU H . . 4.490 3.365 2.395 4.117 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 5 LEU HB2 . . 3.500 2.251 2.108 2.554 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 5 LEU HB3 . . 3.500 3.141 2.525 3.537 0.037 1 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 5 LEU QD . . 4.390 3.318 2.489 3.857 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU H 1 6 LEU H . . 3.870 2.475 2.196 2.765 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU HA 1 5 LEU MD1 . . 4.270 2.829 2.091 3.804 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU HA 1 5 LEU MD2 . . 4.270 3.225 2.222 3.849 . 0 0 "[ . 1 . 2]" 1
27 1 5 LEU QB 1 6 LEU H . . 3.720 2.883 2.565 3.384 . 0 0 "[ . 1 . 2]" 1
28 1 5 LEU QB 1 6 LEU HA . . 4.160 3.994 3.792 4.195 0.035 16 0 "[ . 1 . 2]" 1
29 1 5 LEU HB2 1 6 LEU H . . 4.260 3.460 2.777 3.951 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU HB3 1 6 LEU H . . 4.260 3.172 2.615 3.895 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU H 1 6 LEU HB2 . . 3.600 2.195 2.017 2.553 . 0 0 "[ . 1 . 2]" 1
32 1 6 LEU H 1 6 LEU QB . . 3.100 2.131 1.993 2.504 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU H 1 6 LEU HB3 . . 3.600 3.049 2.466 3.618 0.018 10 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 6 LEU MD1 . . 4.640 3.583 2.836 4.173 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU H 1 6 LEU QD . . 3.850 3.297 2.352 3.762 . 0 0 "[ . 1 . 2]" 1
36 1 6 LEU H 1 6 LEU MD2 . . 4.640 4.137 2.371 4.461 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU H 1 6 LEU HG . . 4.550 4.143 2.250 4.534 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU HA 1 6 LEU MD1 . . 4.020 2.742 2.133 3.830 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU HA 1 6 LEU QD . . 3.340 2.419 2.045 3.082 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU HA 1 6 LEU MD2 . . 4.020 3.433 2.173 3.888 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU HA 1 6 LEU HG . . 3.800 2.590 2.185 3.729 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU HA 1 9 ASP H . . 3.770 3.065 2.903 3.174 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU HA 1 9 ASP HB2 . . 2.500 2.512 2.386 2.556 0.056 16 0 "[ . 1 . 2]" 1
44 1 6 LEU HA 1 9 ASP HB3 . . 2.500 2.254 2.173 2.466 . 0 0 "[ . 1 . 2]" 1
45 1 7 GLU H 1 7 GLU HB2 . . 3.760 2.814 2.067 3.615 . 0 0 "[ . 1 . 2]" 1
46 1 7 GLU H 1 7 GLU QB . . 3.300 2.372 2.049 2.510 . 0 0 "[ . 1 . 2]" 1
47 1 7 GLU H 1 7 GLU HB3 . . 3.760 3.181 2.336 3.673 . 0 0 "[ . 1 . 2]" 1
48 1 7 GLU H 1 7 GLU HG2 . . 4.100 2.748 2.108 3.911 . 0 0 "[ . 1 . 2]" 1
49 1 7 GLU H 1 7 GLU QG . . 3.410 2.451 2.089 3.206 . 0 0 "[ . 1 . 2]" 1
50 1 7 GLU H 1 7 GLU HG3 . . 4.100 3.255 2.377 3.958 . 0 0 "[ . 1 . 2]" 1
51 1 7 GLU H 1 8 LEU H . . 3.830 2.808 2.714 2.944 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLU QB 1 8 LEU H . . 3.780 2.926 2.424 3.593 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 8 LEU QB . . 3.240 2.233 2.111 2.479 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU H 1 8 LEU MD1 . . 4.450 3.884 2.424 4.380 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU H 1 8 LEU MD2 . . 4.450 4.077 3.094 4.463 0.013 12 0 "[ . 1 . 2]" 1
56 1 8 LEU H 1 9 ASP H . . 3.860 2.379 2.189 2.582 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU HA 1 8 LEU MD1 . . 4.510 2.812 2.135 3.877 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HA 1 8 LEU QD . . 3.870 2.385 1.937 3.088 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU HA 1 8 LEU MD2 . . 4.510 3.039 2.198 3.922 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU QB 1 9 ASP H . . 3.400 2.872 2.631 3.097 . 0 0 "[ . 1 . 2]" 1
61 1 9 ASP H 1 9 ASP HB2 . . 3.930 2.364 2.212 2.477 . 0 0 "[ . 1 . 2]" 1
62 1 9 ASP H 1 9 ASP HB3 . . 3.930 2.688 2.563 2.874 . 0 0 "[ . 1 . 2]" 1
63 1 9 ASP H 1 10 LYS H . . 4.420 2.873 2.741 2.981 . 0 0 "[ . 1 . 2]" 1
64 1 9 ASP QB 1 10 LYS H . . 3.460 2.667 2.476 2.907 . 0 0 "[ . 1 . 2]" 1
65 1 9 ASP HB2 1 10 LYS H . . 4.100 3.896 3.758 4.039 . 0 0 "[ . 1 . 2]" 1
66 1 9 ASP HB3 1 10 LYS H . . 4.100 2.717 2.510 2.981 . 0 0 "[ . 1 . 2]" 1
67 1 10 LYS H 1 10 LYS QB . . 3.470 2.304 2.052 2.632 . 0 0 "[ . 1 . 2]" 1
68 1 10 LYS H 1 10 LYS QD . . 3.140 2.954 2.467 3.201 0.061 2 0 "[ . 1 . 2]" 1
69 1 10 LYS H 1 10 LYS QG . . 4.400 3.046 2.183 3.956 . 0 0 "[ . 1 . 2]" 1
70 1 10 LYS H 1 11 TRP H . . 3.690 2.796 2.636 2.939 . 0 0 "[ . 1 . 2]" 1
71 1 10 LYS QB 1 11 TRP H . . 2.560 2.544 2.363 2.610 0.050 11 0 "[ . 1 . 2]" 1
72 1 10 LYS QE 1 10 LYS QG . . 3.480 2.207 2.043 2.571 . 0 0 "[ . 1 . 2]" 1
73 1 11 TRP H 1 11 TRP QB . . 3.640 2.203 2.073 2.514 . 0 0 "[ . 1 . 2]" 1
74 1 11 TRP H 1 12 ALA H . . 4.110 2.730 2.584 2.847 . 0 0 "[ . 1 . 2]" 1
75 1 11 TRP HA 1 11 TRP HE3 . . 5.500 3.581 2.235 4.813 . 0 0 "[ . 1 . 2]" 1
76 1 11 TRP QB 1 11 TRP HE3 . . 3.700 2.700 2.435 3.140 . 0 0 "[ . 1 . 2]" 1
77 1 11 TRP QB 1 12 ALA H . . 3.930 2.825 2.631 3.118 . 0 0 "[ . 1 . 2]" 1
78 1 12 ALA H 1 12 ALA MB . . 3.480 2.221 2.187 2.254 . 0 0 "[ . 1 . 2]" 1
79 1 12 ALA H 1 13 SER H . . 4.470 2.823 2.697 2.930 . 0 0 "[ . 1 . 2]" 1
80 1 12 ALA MB 1 13 SER H . . 3.850 2.731 2.551 2.993 . 0 0 "[ . 1 . 2]" 1
81 1 13 SER H 1 14 LEU H . . 5.500 2.826 2.575 3.017 . 0 0 "[ . 1 . 2]" 1
82 1 14 LEU H 1 14 LEU HG . . 3.880 3.117 2.481 3.899 0.019 15 0 "[ . 1 . 2]" 1
83 1 14 LEU H 1 15 TRP H . . 3.920 2.743 2.600 2.915 . 0 0 "[ . 1 . 2]" 1
84 1 14 LEU HA 1 14 LEU MD1 . . 4.600 3.573 2.172 3.868 . 0 0 "[ . 1 . 2]" 1
85 1 14 LEU HA 1 14 LEU QD . . 3.930 2.520 2.079 3.427 . 0 0 "[ . 1 . 2]" 1
86 1 14 LEU HA 1 14 LEU MD2 . . 4.600 2.747 2.117 4.121 . 0 0 "[ . 1 . 2]" 1
87 1 14 LEU HA 1 17 TRP H . . 4.550 3.378 3.139 3.584 . 0 0 "[ . 1 . 2]" 1
88 1 14 LEU HA 1 17 TRP HB2 . . 3.920 3.389 2.898 3.827 . 0 0 "[ . 1 . 2]" 1
89 1 14 LEU HA 1 17 TRP HB3 . . 3.000 2.532 2.253 2.840 . 0 0 "[ . 1 . 2]" 1
90 1 14 LEU HB2 1 15 TRP H . . 3.770 3.025 2.679 3.854 0.084 3 0 "[ . 1 . 2]" 1
91 1 14 LEU HB3 1 15 TRP H . . 3.770 3.441 3.192 3.861 0.091 3 0 "[ . 1 . 2]" 1
92 1 15 TRP H 1 15 TRP HB2 . . 4.060 2.275 2.093 2.498 . 0 0 "[ . 1 . 2]" 1
93 1 15 TRP H 1 15 TRP HB3 . . 4.060 3.039 2.550 3.570 . 0 0 "[ . 1 . 2]" 1
94 1 15 TRP H 1 16 ASN H . . 5.500 2.852 2.626 3.003 . 0 0 "[ . 1 . 2]" 1
95 1 15 TRP HA 1 15 TRP HE3 . . 3.290 3.011 2.276 3.322 0.032 6 0 "[ . 1 . 2]" 1
96 1 15 TRP QB 1 15 TRP HE3 . . 3.430 2.713 2.537 3.158 . 0 0 "[ . 1 . 2]" 1
97 1 15 TRP QB 1 16 ASN H . . 4.350 2.615 2.388 2.975 . 0 0 "[ . 1 . 2]" 1
98 1 15 TRP HB2 1 15 TRP HE3 . . 4.200 3.172 2.561 4.244 0.044 5 0 "[ . 1 . 2]" 1
99 1 15 TRP HB3 1 15 TRP HE3 . . 4.200 3.773 2.675 4.266 0.066 14 0 "[ . 1 . 2]" 1
100 1 16 ASN H 1 16 ASN HB2 . . 3.930 2.309 2.119 2.666 . 0 0 "[ . 1 . 2]" 1
101 1 16 ASN H 1 16 ASN QB . . 3.440 2.210 2.097 2.462 . 0 0 "[ . 1 . 2]" 1
102 1 16 ASN H 1 16 ASN HB3 . . 3.930 3.115 2.370 3.633 . 0 0 "[ . 1 . 2]" 1
103 1 16 ASN H 1 17 TRP H . . 3.520 2.725 2.590 2.848 . 0 0 "[ . 1 . 2]" 1
104 1 16 ASN QB 1 17 TRP H . . 3.680 2.684 2.437 2.897 . 0 0 "[ . 1 . 2]" 1
105 1 16 ASN HB2 1 17 TRP H . . 4.200 3.360 2.625 3.988 . 0 0 "[ . 1 . 2]" 1
106 1 16 ASN HB3 1 17 TRP H . . 4.200 3.012 2.468 3.639 . 0 0 "[ . 1 . 2]" 1
107 1 17 TRP H 1 17 TRP HB3 . . 4.160 2.528 2.458 2.703 . 0 0 "[ . 1 . 2]" 1
108 1 17 TRP H 1 18 PHE H . . 4.710 2.884 2.816 2.987 . 0 0 "[ . 1 . 2]" 1
109 1 17 TRP HA 1 17 TRP HD1 . . 4.150 2.780 2.544 3.095 . 0 0 "[ . 1 . 2]" 1
110 1 17 TRP HB2 1 17 TRP HD1 . . 3.160 2.818 2.666 2.965 . 0 0 "[ . 1 . 2]" 1
111 1 17 TRP HD1 1 21 THR MG . . 5.500 5.005 3.633 5.556 0.056 17 0 "[ . 1 . 2]" 1
112 1 17 TRP HE1 1 21 THR MG . . 4.280 3.902 2.696 4.310 0.030 5 0 "[ . 1 . 2]" 1
113 1 17 TRP HE3 1 18 PHE H . . 4.880 3.594 2.920 4.294 . 0 0 "[ . 1 . 2]" 1
114 1 17 TRP HE3 1 18 PHE HA . . 4.600 3.816 3.025 4.602 0.002 14 0 "[ . 1 . 2]" 1
115 1 17 TRP HZ2 1 21 THR MG . . 3.680 3.198 2.868 3.589 . 0 0 "[ . 1 . 2]" 1
116 1 18 PHE H 1 18 PHE HB2 . . 4.160 2.286 2.072 2.540 . 0 0 "[ . 1 . 2]" 1
117 1 18 PHE H 1 18 PHE HB3 . . 4.160 2.923 2.487 3.609 . 0 0 "[ . 1 . 2]" 1
118 1 18 PHE H 1 19 ASN H . . 4.090 2.882 2.781 2.976 . 0 0 "[ . 1 . 2]" 1
119 1 18 PHE HA 1 18 PHE QD . . 3.850 2.810 2.343 3.115 . 0 0 "[ . 1 . 2]" 1
120 1 18 PHE QB 1 19 ASN H . . 4.010 2.802 2.597 2.957 . 0 0 "[ . 1 . 2]" 1
121 1 18 PHE QD 1 19 ASN H . . 4.890 4.191 3.315 4.780 . 0 0 "[ . 1 . 2]" 1
122 1 19 ASN H 1 19 ASN QB . . 3.520 2.242 2.073 2.530 . 0 0 "[ . 1 . 2]" 1
123 1 19 ASN H 1 20 ILE H . . 3.900 2.607 2.368 2.788 . 0 0 "[ . 1 . 2]" 1
124 1 19 ASN QB 1 20 ILE H . . 3.520 2.669 2.514 2.891 . 0 0 "[ . 1 . 2]" 1
125 1 20 ILE H 1 20 ILE HB . . 3.380 2.588 2.548 2.648 . 0 0 "[ . 1 . 2]" 1
126 1 20 ILE H 1 20 ILE MD . . 3.750 3.099 2.956 3.213 . 0 0 "[ . 1 . 2]" 1
127 1 20 ILE H 1 20 ILE HG12 . . 4.110 2.184 2.115 2.280 . 0 0 "[ . 1 . 2]" 1
128 1 20 ILE H 1 20 ILE QG . . 3.510 2.168 2.102 2.261 . 0 0 "[ . 1 . 2]" 1
129 1 20 ILE H 1 20 ILE HG13 . . 4.110 3.672 3.617 3.744 . 0 0 "[ . 1 . 2]" 1
130 1 20 ILE H 1 20 ILE MG . . 3.980 3.826 3.815 3.838 . 0 0 "[ . 1 . 2]" 1
131 1 20 ILE H 1 21 THR H . . 4.370 2.857 2.720 3.025 . 0 0 "[ . 1 . 2]" 1
132 1 20 ILE HA 1 20 ILE MD . . 4.060 2.190 2.153 2.247 . 0 0 "[ . 1 . 2]" 1
133 1 20 ILE HA 1 20 ILE HG12 . . 3.710 3.245 3.206 3.314 . 0 0 "[ . 1 . 2]" 1
134 1 20 ILE HA 1 20 ILE HG13 . . 3.710 3.755 3.734 3.772 0.062 2 0 "[ . 1 . 2]" 1
135 1 20 ILE HA 1 20 ILE MG . . 3.650 2.399 2.375 2.429 . 0 0 "[ . 1 . 2]" 1
136 1 20 ILE HA 1 23 TRP QB . . 2.490 2.321 2.130 2.503 0.013 5 0 "[ . 1 . 2]" 1
137 1 20 ILE HA 1 23 TRP HE3 . . 4.750 3.149 2.871 3.323 . 0 0 "[ . 1 . 2]" 1
138 1 20 ILE HB 1 21 THR H . . 3.710 2.689 2.514 2.823 . 0 0 "[ . 1 . 2]" 1
139 1 20 ILE MD 1 21 THR H . . 5.170 4.767 4.702 4.802 . 0 0 "[ . 1 . 2]" 1
140 1 20 ILE MD 1 23 TRP H . . 5.500 4.797 4.664 4.991 . 0 0 "[ . 1 . 2]" 1
141 1 20 ILE MD 1 23 TRP HE3 . . 3.820 2.634 2.243 3.035 . 0 0 "[ . 1 . 2]" 1
142 1 20 ILE MD 1 23 TRP HZ3 . . 3.750 3.428 2.929 3.672 . 0 0 "[ . 1 . 2]" 1
143 1 20 ILE MG 1 21 THR H . . 4.000 3.485 3.297 3.620 . 0 0 "[ . 1 . 2]" 1
144 1 20 ILE MG 1 23 TRP HE3 . . 3.850 2.920 2.490 3.270 . 0 0 "[ . 1 . 2]" 1
145 1 20 ILE MG 1 23 TRP HZ3 . . 4.660 4.166 3.403 4.623 . 0 0 "[ . 1 . 2]" 1
146 1 21 THR H 1 21 THR MG . . 4.190 3.040 2.169 3.759 . 0 0 "[ . 1 . 2]" 1
147 1 21 THR H 1 22 ASN H . . 4.140 2.859 2.811 2.942 . 0 0 "[ . 1 . 2]" 1
148 1 21 THR HA 1 21 THR MG . . 3.320 2.287 2.153 3.272 . 0 0 "[ . 1 . 2]" 1
149 1 21 THR HA 1 24 LEU H . . 4.140 3.815 3.518 4.051 . 0 0 "[ . 1 . 2]" 1
150 1 21 THR HA 1 24 LEU HB2 . . 3.720 3.052 2.624 3.591 . 0 0 "[ . 1 . 2]" 1
151 1 21 THR HA 1 24 LEU QD . . 3.670 2.887 2.239 3.307 . 0 0 "[ . 1 . 2]" 1
152 1 21 THR HB 1 22 ASN H . . 4.330 3.221 2.614 4.126 . 0 0 "[ . 1 . 2]" 1
153 1 21 THR MG 1 24 LEU QD . . 5.440 3.723 3.286 5.207 . 0 0 "[ . 1 . 2]" 1
154 1 22 ASN H 1 22 ASN QB . . 3.570 2.228 2.093 2.311 . 0 0 "[ . 1 . 2]" 1
155 1 22 ASN H 1 23 TRP H . . 4.290 2.578 2.452 2.745 . 0 0 "[ . 1 . 2]" 1
156 1 22 ASN QB 1 23 TRP H . . 3.240 2.754 2.564 2.981 . 0 0 "[ . 1 . 2]" 1
157 1 23 TRP H 1 23 TRP QB . . 3.090 2.208 2.177 2.233 . 0 0 "[ . 1 . 2]" 1
158 1 23 TRP H 1 23 TRP HD1 . . 5.380 4.742 4.624 4.949 . 0 0 "[ . 1 . 2]" 1
159 1 23 TRP H 1 24 LEU H . . 4.470 2.794 2.722 2.874 . 0 0 "[ . 1 . 2]" 1
160 1 23 TRP QB 1 24 LEU H . . 3.390 2.798 2.509 2.926 . 0 0 "[ . 1 . 2]" 1
161 1 23 TRP HB2 1 24 LEU H . . 3.980 3.994 3.926 4.016 0.036 9 0 "[ . 1 . 2]" 1
162 1 23 TRP HB3 1 24 LEU H . . 3.980 2.858 2.539 3.007 . 0 0 "[ . 1 . 2]" 1
163 1 23 TRP HD1 1 27 ILE MD . . 4.240 4.253 4.145 4.286 0.046 7 0 "[ . 1 . 2]" 1
164 1 23 TRP HE1 1 27 ILE MD . . 3.940 3.211 2.964 3.362 . 0 0 "[ . 1 . 2]" 1
165 1 23 TRP HH2 1 27 ILE MD . . 3.550 3.412 3.240 3.552 0.002 16 0 "[ . 1 . 2]" 1
166 1 23 TRP HZ2 1 27 ILE MD . . 4.220 2.857 2.647 3.034 . 0 0 "[ . 1 . 2]" 1
167 1 23 TRP HZ3 1 27 ILE MD . . 4.170 4.067 3.929 4.204 0.034 15 0 "[ . 1 . 2]" 1
168 1 24 LEU H 1 24 LEU HB2 . . 3.880 2.118 2.028 2.205 . 0 0 "[ . 1 . 2]" 1
169 1 24 LEU H 1 24 LEU HB3 . . 3.850 3.345 3.054 3.527 . 0 0 "[ . 1 . 2]" 1
170 1 24 LEU H 1 24 LEU QD . . 4.070 3.033 2.650 3.608 . 0 0 "[ . 1 . 2]" 1
171 1 24 LEU H 1 25 TRP H . . 4.100 2.958 2.838 3.005 . 0 0 "[ . 1 . 2]" 1
172 1 24 LEU HA 1 24 LEU MD1 . . 3.740 2.886 2.109 3.770 0.030 2 0 "[ . 1 . 2]" 1
173 1 24 LEU HA 1 24 LEU MD2 . . 3.740 3.116 2.244 3.744 0.004 13 0 "[ . 1 . 2]" 1
174 1 24 LEU HA 1 24 LEU HG . . 4.220 2.492 2.134 3.676 . 0 0 "[ . 1 . 2]" 1
175 1 24 LEU HA 1 27 ILE H . . 4.700 3.427 3.179 3.670 . 0 0 "[ . 1 . 2]" 1
176 1 24 LEU HA 1 27 ILE HB . . 3.390 2.926 2.680 3.223 . 0 0 "[ . 1 . 2]" 1
177 1 24 LEU HA 1 27 ILE MD . . 5.250 4.477 2.728 5.082 . 0 0 "[ . 1 . 2]" 1
178 1 24 LEU HA 1 27 ILE QG . . 3.650 2.872 2.209 3.447 . 0 0 "[ . 1 . 2]" 1
179 1 24 LEU HA 1 27 ILE MG . . 4.880 4.266 3.947 4.592 . 0 0 "[ . 1 . 2]" 1
180 1 24 LEU HB2 1 24 LEU QD . . 2.570 2.183 2.120 2.343 . 0 0 "[ . 1 . 2]" 1
181 1 24 LEU HB2 1 25 TRP H . . 3.420 3.238 2.883 3.501 0.081 5 0 "[ . 1 . 2]" 1
182 1 24 LEU HB3 1 24 LEU MD1 . . 3.520 2.877 2.420 3.224 . 0 0 "[ . 1 . 2]" 1
183 1 24 LEU HB3 1 24 LEU MD2 . . 3.520 2.398 2.183 3.240 . 0 0 "[ . 1 . 2]" 1
184 1 24 LEU HB3 1 25 TRP H . . 4.000 3.007 2.726 3.394 . 0 0 "[ . 1 . 2]" 1
185 1 24 LEU QD 1 27 ILE MD . . 5.440 4.890 2.770 5.439 . 0 0 "[ . 1 . 2]" 1
186 1 24 LEU QD 1 27 ILE MG . . 5.440 4.160 3.358 4.815 . 0 0 "[ . 1 . 2]" 1
187 1 24 LEU MD1 1 25 TRP H . . 5.500 4.723 4.447 4.950 . 0 0 "[ . 1 . 2]" 1
188 1 24 LEU MD2 1 25 TRP H . . 5.500 4.605 4.064 4.917 . 0 0 "[ . 1 . 2]" 1
189 1 25 TRP H 1 25 TRP HB2 . . 4.100 2.304 2.060 2.539 . 0 0 "[ . 1 . 2]" 1
190 1 25 TRP H 1 25 TRP QB . . 3.370 2.272 2.039 2.491 . 0 0 "[ . 1 . 2]" 1
191 1 25 TRP H 1 25 TRP HB3 . . 4.100 3.487 3.036 3.625 . 0 0 "[ . 1 . 2]" 1
192 1 25 TRP H 1 25 TRP HD1 . . 4.270 3.117 2.013 4.055 . 0 0 "[ . 1 . 2]" 1
193 1 25 TRP H 1 26 TYR H . . 3.940 2.741 2.626 2.875 . 0 0 "[ . 1 . 2]" 1
194 1 25 TRP HA 1 25 TRP HD1 . . 4.530 4.132 3.581 4.550 0.020 16 0 "[ . 1 . 2]" 1
195 1 25 TRP HA 1 25 TRP HE3 . . 3.830 3.034 2.298 3.772 . 0 0 "[ . 1 . 2]" 1
196 1 25 TRP QB 1 26 TYR H . . 3.120 2.887 2.736 3.049 . 0 0 "[ . 1 . 2]" 1
197 1 26 TYR H 1 26 TYR HB2 . . 4.080 2.298 2.180 2.893 . 0 0 "[ . 1 . 2]" 1
198 1 26 TYR H 1 26 TYR QB . . 3.520 2.205 2.127 2.612 . 0 0 "[ . 1 . 2]" 1
199 1 26 TYR H 1 26 TYR HB3 . . 4.080 3.025 2.216 3.649 . 0 0 "[ . 1 . 2]" 1
200 1 26 TYR H 1 26 TYR QD . . 3.880 3.700 2.610 3.947 0.067 1 0 "[ . 1 . 2]" 1
201 1 26 TYR H 1 27 ILE H . . 4.200 2.497 2.409 2.566 . 0 0 "[ . 1 . 2]" 1
202 1 26 TYR HA 1 26 TYR QD . . 3.770 2.865 2.359 3.019 . 0 0 "[ . 1 . 2]" 1
203 1 26 TYR QB 1 27 ILE H . . 3.620 2.712 2.532 2.876 . 0 0 "[ . 1 . 2]" 1
204 1 26 TYR HB2 1 27 ILE H . . 4.320 3.441 2.645 4.165 . 0 0 "[ . 1 . 2]" 1
205 1 26 TYR HB3 1 27 ILE H . . 4.320 2.975 2.726 4.051 . 0 0 "[ . 1 . 2]" 1
206 1 26 TYR QD 1 27 ILE H . . 4.410 4.298 3.082 4.468 0.058 15 0 "[ . 1 . 2]" 1
207 1 26 TYR QD 1 27 ILE MD . . 4.330 3.840 3.349 4.370 0.040 15 0 "[ . 1 . 2]" 1
208 1 27 ILE H 1 27 ILE HB . . 3.640 2.573 2.492 2.702 . 0 0 "[ . 1 . 2]" 1
209 1 27 ILE H 1 27 ILE MD . . 3.660 3.141 2.908 3.610 . 0 0 "[ . 1 . 2]" 1
210 1 27 ILE H 1 27 ILE HG12 . . 4.060 2.272 2.120 3.204 . 0 0 "[ . 1 . 2]" 1
211 1 27 ILE H 1 27 ILE HG13 . . 4.060 3.604 2.016 3.748 . 0 0 "[ . 1 . 2]" 1
212 1 27 ILE H 1 28 LYS H . . 5.500 2.713 2.614 2.796 . 0 0 "[ . 1 . 2]" 1
213 1 27 ILE HA 1 27 ILE MD . . 3.920 2.346 2.194 3.934 0.014 1 0 "[ . 1 . 2]" 1
214 1 27 ILE HA 1 27 ILE MG . . 3.710 2.396 2.309 2.471 . 0 0 "[ . 1 . 2]" 1
215 1 27 ILE QG 1 28 LYS H . . 4.100 3.917 3.775 3.994 . 0 0 "[ . 1 . 2]" 1
216 1 27 ILE HG12 1 28 LYS H . . 4.750 4.191 4.016 4.812 0.062 1 0 "[ . 1 . 2]" 1
217 1 27 ILE HG13 1 28 LYS H . . 4.750 4.771 3.946 4.862 0.112 13 0 "[ . 1 . 2]" 1
218 1 27 ILE MG 1 28 LYS H . . 4.010 3.361 3.221 3.515 . 0 0 "[ . 1 . 2]" 1
219 1 28 LYS H 1 28 LYS QB . . 2.990 2.420 2.146 2.897 . 0 0 "[ . 1 . 2]" 1
220 1 28 LYS H 1 28 LYS QG . . 3.880 3.272 2.241 3.954 0.074 8 0 "[ . 1 . 2]" 1
221 1 28 LYS HA 1 28 LYS QD . . 3.660 2.941 2.146 3.814 0.154 15 0 "[ . 1 . 2]" 1
222 1 28 LYS QE 1 28 LYS QG . . 3.060 2.242 2.037 2.492 . 0 0 "[ . 1 . 2]" 1
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