NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581451 |
2mlo   |
19828 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mlo
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 188
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 0.436
_Distance_constraint_stats_list.Viol_max 0.003
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0007
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PHE 0.001 0.001 10 0 "[ . 1 . 2]"
1 4 ARG 0.001 0.001 18 0 "[ . 1 . 2]"
1 5 ARG 0.001 0.001 18 0 "[ . 1 . 2]"
1 6 TYR 0.001 0.000 19 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 12 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 VAL 0.002 0.001 12 0 "[ . 1 . 2]"
1 10 PHE 0.001 0.001 12 0 "[ . 1 . 2]"
1 11 PHE 0.005 0.002 18 0 "[ . 1 . 2]"
1 12 ARG 0.006 0.002 20 0 "[ . 1 . 2]"
1 13 LYS 0.003 0.002 18 0 "[ . 1 . 2]"
1 14 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 0.010 0.003 20 0 "[ . 1 . 2]"
1 16 THR 0.011 0.003 20 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 LYS HA 1 2 LYS HG2 . . 4.230 3.035 2.361 3.828 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 2 LYS QG . . 3.630 2.557 2.156 3.343 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS HA 1 2 LYS HG3 . . 4.230 3.085 2.177 3.735 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS QB 1 3 PHE H . . 4.660 3.358 2.008 4.043 . 0 0 "[ . 1 . 2]" 1
5 1 3 PHE HA 1 3 PHE QD . . 3.720 3.110 2.043 3.721 0.001 10 0 "[ . 1 . 2]" 1
6 1 3 PHE HA 1 5 ARG H . . 4.950 3.877 3.659 4.165 . 0 0 "[ . 1 . 2]" 1
7 1 3 PHE HA 1 6 TYR H . . 5.120 3.409 3.204 3.660 . 0 0 "[ . 1 . 2]" 1
8 1 3 PHE HA 1 6 TYR QD . . 3.910 2.365 2.004 3.187 . 0 0 "[ . 1 . 2]" 1
9 1 3 PHE HA 1 6 TYR QE . . 4.290 3.665 2.964 4.290 0.000 19 0 "[ . 1 . 2]" 1
10 1 3 PHE HA 1 7 LEU QD . . 4.770 4.327 3.773 4.761 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE QB 1 4 ARG H . . 3.810 3.184 2.336 3.589 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE QB 1 7 LEU QD . . 4.150 3.575 3.079 4.125 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HB2 1 4 ARG H . . 4.520 3.928 3.525 4.058 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE HB3 1 4 ARG H . . 4.520 3.440 2.371 4.043 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE QD 1 4 ARG HA . . 4.670 3.718 2.979 4.649 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE QD 1 7 LEU QD . . 3.570 2.526 1.943 3.528 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG H 1 4 ARG QB . . 3.620 2.231 2.043 2.525 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG H 1 4 ARG HG2 . . 4.350 3.418 2.085 4.336 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG H 1 4 ARG HG3 . . 4.350 3.623 2.707 4.346 . 0 0 "[ . 1 . 2]" 1
20 1 4 ARG H 1 5 ARG H . . 4.450 2.695 2.539 2.820 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG HA 1 4 ARG QD . . 3.750 2.871 2.002 3.749 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG HA 1 4 ARG QG . . 3.540 2.393 2.115 3.044 . 0 0 "[ . 1 . 2]" 1
23 1 4 ARG HA 1 5 ARG HA . . 4.850 4.805 4.718 4.851 0.001 18 0 "[ . 1 . 2]" 1
24 1 4 ARG HA 1 7 LEU H . . 4.330 3.420 3.096 3.809 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG HA 1 7 LEU QB . . 3.700 2.676 2.331 3.613 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG HA 1 7 LEU QD . . 3.620 2.616 2.145 3.317 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG HA 1 7 LEU HG . . 4.940 4.118 3.379 4.940 0.000 12 0 "[ . 1 . 2]" 1
28 1 4 ARG QB 1 5 ARG HA . . 4.130 3.891 3.775 3.962 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG H 1 5 ARG QB . . 3.710 2.247 2.224 2.269 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 5 ARG HG2 . . 5.440 4.589 4.422 4.626 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 5 ARG QG . . 4.630 4.028 4.002 4.053 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG H 1 5 ARG HG3 . . 5.440 4.464 4.396 4.663 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG HA 1 9 VAL MG1 . . 4.220 3.706 3.441 4.048 . 0 0 "[ . 1 . 2]" 1
34 1 5 ARG QB 1 6 TYR H . . 4.200 2.527 2.196 2.873 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG QB 1 6 TYR QD . . 4.290 4.080 3.002 4.277 . 0 0 "[ . 1 . 2]" 1
36 1 5 ARG QB 1 6 TYR QE . . 4.890 4.607 4.309 4.854 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG QB 1 9 VAL H . . 5.500 5.067 4.842 5.382 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG QD 1 8 SER H . . 5.500 4.487 3.778 4.927 . 0 0 "[ . 1 . 2]" 1
39 1 5 ARG QD 1 9 VAL H . . 5.500 3.902 3.451 4.656 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG QD 1 9 VAL MG1 . . 3.820 2.555 1.927 2.940 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG QD 1 9 VAL MG2 . . 4.770 4.213 2.329 4.703 . 0 0 "[ . 1 . 2]" 1
42 1 5 ARG QG 1 6 TYR HA . . 4.250 3.695 3.495 4.247 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG QG 1 6 TYR QE . . 5.180 4.718 4.098 5.177 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG QG 1 9 VAL H . . 4.850 3.911 3.326 4.315 . 0 0 "[ . 1 . 2]" 1
45 1 5 ARG QG 1 9 VAL MG1 . . 3.590 2.167 1.892 2.642 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG QG 1 9 VAL MG2 . . 3.790 3.522 3.332 3.790 . 0 0 "[ . 1 . 2]" 1
47 1 6 TYR H 1 6 TYR QB . . 3.270 2.381 2.186 2.483 . 0 0 "[ . 1 . 2]" 1
48 1 6 TYR H 1 6 TYR QD . . 3.960 3.093 2.266 3.288 . 0 0 "[ . 1 . 2]" 1
49 1 6 TYR H 1 7 LEU H . . 3.830 2.613 2.385 2.724 . 0 0 "[ . 1 . 2]" 1
50 1 6 TYR H 1 7 LEU QD . . 4.830 3.993 3.460 4.827 . 0 0 "[ . 1 . 2]" 1
51 1 6 TYR H 1 9 VAL MG2 . . 5.200 4.046 3.957 4.128 . 0 0 "[ . 1 . 2]" 1
52 1 6 TYR HA 1 6 TYR QD . . 3.690 2.193 1.999 2.755 . 0 0 "[ . 1 . 2]" 1
53 1 6 TYR HA 1 6 TYR QE . . 4.470 4.343 4.251 4.427 . 0 0 "[ . 1 . 2]" 1
54 1 6 TYR HA 1 9 VAL H . . 4.270 3.618 3.503 3.748 . 0 0 "[ . 1 . 2]" 1
55 1 6 TYR HA 1 9 VAL HB . . 4.590 4.586 4.570 4.590 0.000 8 0 "[ . 1 . 2]" 1
56 1 6 TYR HA 1 9 VAL MG1 . . 3.660 3.086 2.982 3.291 . 0 0 "[ . 1 . 2]" 1
57 1 6 TYR HA 1 9 VAL MG2 . . 2.940 1.910 1.884 1.975 . 0 0 "[ . 1 . 2]" 1
58 1 6 TYR HA 1 10 PHE H . . 4.580 4.284 4.070 4.580 . 20 0 "[ . 1 . 2]" 1
59 1 6 TYR QB 1 7 LEU H . . 3.650 2.887 2.840 2.943 . 0 0 "[ . 1 . 2]" 1
60 1 6 TYR QB 1 7 LEU QD . . 3.840 3.002 2.521 3.832 . 0 0 "[ . 1 . 2]" 1
61 1 6 TYR QB 1 8 SER H . . 5.340 4.718 4.642 4.887 . 0 0 "[ . 1 . 2]" 1
62 1 6 TYR QB 1 9 VAL MG2 . . 5.000 3.424 3.302 3.497 . 0 0 "[ . 1 . 2]" 1
63 1 6 TYR QD 1 7 LEU H . . 4.630 4.557 4.471 4.624 . 0 0 "[ . 1 . 2]" 1
64 1 6 TYR QD 1 9 VAL MG1 . . 4.170 3.864 3.560 4.139 . 0 0 "[ . 1 . 2]" 1
65 1 6 TYR QD 1 9 VAL MG2 . . 4.080 2.745 2.546 3.613 . 0 0 "[ . 1 . 2]" 1
66 1 6 TYR QE 1 9 VAL MG2 . . 4.480 4.388 4.181 4.480 0.000 19 0 "[ . 1 . 2]" 1
67 1 7 LEU H 1 7 LEU HB2 . . 3.760 2.242 2.164 2.386 . 0 0 "[ . 1 . 2]" 1
68 1 7 LEU H 1 7 LEU QB . . 3.250 2.218 2.144 2.353 . 0 0 "[ . 1 . 2]" 1
69 1 7 LEU H 1 7 LEU HB3 . . 3.760 3.524 3.474 3.595 . 0 0 "[ . 1 . 2]" 1
70 1 7 LEU H 1 7 LEU QD . . 3.560 2.593 2.051 3.352 . 0 0 "[ . 1 . 2]" 1
71 1 7 LEU HA 1 7 LEU QD . . 3.060 2.270 1.989 2.949 . 0 0 "[ . 1 . 2]" 1
72 1 7 LEU HA 1 7 LEU HG . . 4.050 3.070 2.276 3.701 . 0 0 "[ . 1 . 2]" 1
73 1 7 LEU HA 1 10 PHE QB . . 3.760 3.052 2.756 3.271 . 0 0 "[ . 1 . 2]" 1
74 1 7 LEU HA 1 10 PHE QD . . 4.440 4.027 2.286 4.432 . 0 0 "[ . 1 . 2]" 1
75 1 7 LEU HA 1 11 PHE QD . . 4.700 4.642 4.415 4.700 . 0 0 "[ . 1 . 2]" 1
76 1 7 LEU QB 1 8 SER H . . 3.390 2.855 2.622 2.927 . 0 0 "[ . 1 . 2]" 1
77 1 7 LEU QB 1 9 VAL H . . 5.340 4.904 4.751 5.039 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU QB 1 10 PHE H . . 5.340 5.075 4.861 5.198 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU HB2 1 8 SER H . . 3.900 2.989 2.688 3.097 . 0 0 "[ . 1 . 2]" 1
80 1 7 LEU HB3 1 8 SER H . . 3.900 3.640 3.305 3.835 . 0 0 "[ . 1 . 2]" 1
81 1 7 LEU QD 1 8 SER H . . 4.420 4.009 3.854 4.269 . 0 0 "[ . 1 . 2]" 1
82 1 8 SER H 1 8 SER QB . . 3.230 2.452 2.157 2.877 . 0 0 "[ . 1 . 2]" 1
83 1 8 SER H 1 9 VAL H . . 3.710 2.443 2.332 2.612 . 0 0 "[ . 1 . 2]" 1
84 1 8 SER H 1 9 VAL MG1 . . 4.380 3.978 3.845 4.109 . 0 0 "[ . 1 . 2]" 1
85 1 8 SER H 1 9 VAL MG2 . . 4.630 3.541 3.341 3.782 . 0 0 "[ . 1 . 2]" 1
86 1 8 SER H 1 10 PHE H . . 4.520 3.828 3.653 3.985 . 0 0 "[ . 1 . 2]" 1
87 1 8 SER HA 1 9 VAL HA . . 4.860 4.827 4.750 4.859 . 0 0 "[ . 1 . 2]" 1
88 1 8 SER HA 1 11 PHE H . . 4.040 3.548 3.376 3.810 . 0 0 "[ . 1 . 2]" 1
89 1 8 SER HA 1 11 PHE QD . . 4.450 3.554 2.719 4.272 . 0 0 "[ . 1 . 2]" 1
90 1 8 SER QB 1 9 VAL H . . 3.610 2.703 2.320 3.323 . 0 0 "[ . 1 . 2]" 1
91 1 8 SER QB 1 9 VAL MG1 . . 4.400 3.370 2.991 4.083 . 0 0 "[ . 1 . 2]" 1
92 1 9 VAL H 1 9 VAL HB . . 3.740 3.614 3.610 3.626 . 0 0 "[ . 1 . 2]" 1
93 1 9 VAL H 1 9 VAL MG1 . . 3.250 2.180 1.927 2.354 . 0 0 "[ . 1 . 2]" 1
94 1 9 VAL H 1 9 VAL MG2 . . 3.560 2.118 1.951 2.258 . 0 0 "[ . 1 . 2]" 1
95 1 9 VAL H 1 10 PHE H . . 3.810 2.697 2.497 2.795 . 0 0 "[ . 1 . 2]" 1
96 1 9 VAL H 1 10 PHE QB . . 4.630 4.458 4.220 4.551 . 0 0 "[ . 1 . 2]" 1
97 1 9 VAL H 1 12 ARG HG3 . . 5.500 4.944 4.064 5.489 . 0 0 "[ . 1 . 2]" 1
98 1 9 VAL HA 1 9 VAL MG1 . . 2.960 2.352 2.246 2.433 . 0 0 "[ . 1 . 2]" 1
99 1 9 VAL HA 1 9 VAL MG2 . . 3.260 3.198 3.193 3.203 . 0 0 "[ . 1 . 2]" 1
100 1 9 VAL HA 1 11 PHE H . . 4.820 3.865 3.740 3.984 . 0 0 "[ . 1 . 2]" 1
101 1 9 VAL HA 1 12 ARG H . . 4.610 3.163 3.022 3.323 . 0 0 "[ . 1 . 2]" 1
102 1 9 VAL HA 1 12 ARG HB2 . . 3.930 2.589 2.442 2.706 . 0 0 "[ . 1 . 2]" 1
103 1 9 VAL HA 1 12 ARG QD . . 4.900 4.735 3.843 4.900 . 0 0 "[ . 1 . 2]" 1
104 1 9 VAL HA 1 12 ARG HG2 . . 4.440 3.500 3.141 4.218 . 0 0 "[ . 1 . 2]" 1
105 1 9 VAL HA 1 12 ARG HG3 . . 4.290 3.055 2.366 3.498 . 0 0 "[ . 1 . 2]" 1
106 1 9 VAL HB 1 10 PHE H . . 4.190 3.884 3.632 4.022 . 0 0 "[ . 1 . 2]" 1
107 1 9 VAL MG1 1 10 PHE H . . 3.970 3.946 3.889 3.971 0.001 12 0 "[ . 1 . 2]" 1
108 1 9 VAL MG2 1 10 PHE H . . 3.760 2.165 2.011 2.324 . 0 0 "[ . 1 . 2]" 1
109 1 9 VAL MG2 1 10 PHE HA . . 3.810 3.212 3.047 3.351 . 0 0 "[ . 1 . 2]" 1
110 1 9 VAL MG2 1 10 PHE QB . . 4.140 3.308 3.018 3.534 . 0 0 "[ . 1 . 2]" 1
111 1 9 VAL MG2 1 10 PHE QD . . 4.780 3.428 1.887 4.499 . 0 0 "[ . 1 . 2]" 1
112 1 9 VAL MG2 1 11 PHE H . . 4.570 4.252 4.169 4.339 . 0 0 "[ . 1 . 2]" 1
113 1 9 VAL MG2 1 12 ARG H . . 5.400 4.993 4.852 5.103 . 0 0 "[ . 1 . 2]" 1
114 1 10 PHE H 1 10 PHE QB . . 3.290 2.198 2.147 2.254 . 0 0 "[ . 1 . 2]" 1
115 1 10 PHE H 1 10 PHE QD . . 4.270 3.498 2.371 4.183 . 0 0 "[ . 1 . 2]" 1
116 1 10 PHE H 1 11 PHE H . . 3.850 2.623 2.540 2.676 . 0 0 "[ . 1 . 2]" 1
117 1 10 PHE H 1 12 ARG H . . 4.980 4.196 4.045 4.332 . 0 0 "[ . 1 . 2]" 1
118 1 10 PHE HA 1 10 PHE QD . . 3.520 2.466 2.063 3.078 . 0 0 "[ . 1 . 2]" 1
119 1 10 PHE QB 1 11 PHE H . . 3.700 2.900 2.822 2.954 . 0 0 "[ . 1 . 2]" 1
120 1 10 PHE QB 1 12 ARG H . . 5.030 4.892 4.717 5.028 . 0 0 "[ . 1 . 2]" 1
121 1 10 PHE QD 1 11 PHE H . . 4.750 4.398 4.020 4.723 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE H 1 11 PHE HB2 . . 3.720 2.278 2.224 2.408 . 0 0 "[ . 1 . 2]" 1
123 1 11 PHE H 1 11 PHE HB3 . . 3.670 3.549 3.509 3.618 . 0 0 "[ . 1 . 2]" 1
124 1 11 PHE H 1 11 PHE QD . . 4.070 2.446 2.042 3.145 . 0 0 "[ . 1 . 2]" 1
125 1 11 PHE H 1 12 ARG H . . 3.810 2.342 2.272 2.391 . 0 0 "[ . 1 . 2]" 1
126 1 11 PHE H 1 12 ARG HB2 . . 4.600 4.575 4.485 4.601 0.001 9 0 "[ . 1 . 2]" 1
127 1 11 PHE H 1 12 ARG HG2 . . 4.640 4.012 3.792 4.608 . 0 0 "[ . 1 . 2]" 1
128 1 11 PHE HA 1 11 PHE QD . . 3.590 2.954 2.574 3.136 . 0 0 "[ . 1 . 2]" 1
129 1 11 PHE HA 1 15 ILE MD . . 3.020 2.730 1.966 3.019 . 0 0 "[ . 1 . 2]" 1
130 1 11 PHE HB2 1 12 ARG H . . 3.860 2.748 2.609 2.824 . 0 0 "[ . 1 . 2]" 1
131 1 11 PHE HB2 1 13 LYS H . . 4.960 4.950 4.898 4.962 0.002 18 0 "[ . 1 . 2]" 1
132 1 11 PHE HB2 1 15 ILE MD . . 4.140 3.537 3.394 3.710 . 0 0 "[ . 1 . 2]" 1
133 1 11 PHE HB3 1 12 ARG H . . 3.860 3.420 3.233 3.760 . 0 0 "[ . 1 . 2]" 1
134 1 11 PHE HB3 1 13 LYS H . . 5.490 5.222 5.027 5.415 . 0 0 "[ . 1 . 2]" 1
135 1 11 PHE HB3 1 15 ILE HB . . 4.770 3.566 3.376 3.738 . 0 0 "[ . 1 . 2]" 1
136 1 11 PHE HB3 1 15 ILE MD . . 3.720 2.040 1.940 2.264 . 0 0 "[ . 1 . 2]" 1
137 1 11 PHE HB3 1 15 ILE MG . . 4.520 4.421 4.200 4.521 0.001 18 0 "[ . 1 . 2]" 1
138 1 11 PHE QD 1 12 ARG H . . 4.760 4.308 4.069 4.487 . 0 0 "[ . 1 . 2]" 1
139 1 11 PHE QD 1 15 ILE HB . . 4.630 4.598 4.336 4.630 . 11 0 "[ . 1 . 2]" 1
140 1 11 PHE QD 1 15 ILE MD . . 3.810 1.995 1.897 2.248 . 0 0 "[ . 1 . 2]" 1
141 1 12 ARG H 1 12 ARG HB2 . . 3.320 2.566 2.500 2.610 . 0 0 "[ . 1 . 2]" 1
142 1 12 ARG H 1 12 ARG HG2 . . 3.900 2.159 1.966 2.628 . 0 0 "[ . 1 . 2]" 1
143 1 12 ARG H 1 16 THR H . . 4.630 4.613 4.519 4.632 0.002 20 0 "[ . 1 . 2]" 1
144 1 12 ARG HA 1 12 ARG HB3 . . 2.900 2.439 2.419 2.471 . 0 0 "[ . 1 . 2]" 1
145 1 12 ARG HA 1 12 ARG QD . . 3.370 2.569 2.088 3.370 0.000 14 0 "[ . 1 . 2]" 1
146 1 12 ARG HA 1 12 ARG HG2 . . 3.210 2.863 2.411 3.165 . 0 0 "[ . 1 . 2]" 1
147 1 12 ARG HA 1 15 ILE H . . 4.230 4.133 3.879 4.230 0.000 9 0 "[ . 1 . 2]" 1
148 1 12 ARG HA 1 15 ILE HB . . 4.620 3.208 2.882 3.819 . 0 0 "[ . 1 . 2]" 1
149 1 12 ARG HA 1 15 ILE MD . . 4.250 4.196 3.877 4.250 . 14 0 "[ . 1 . 2]" 1
150 1 12 ARG HA 1 16 THR H . . 3.540 2.143 2.008 2.437 . 0 0 "[ . 1 . 2]" 1
151 1 12 ARG HB2 1 13 LYS H . . 4.100 2.896 2.695 2.974 . 0 0 "[ . 1 . 2]" 1
152 1 13 LYS H 1 13 LYS HB2 . . 3.620 2.367 2.176 2.592 . 0 0 "[ . 1 . 2]" 1
153 1 13 LYS H 1 13 LYS HB3 . . 3.790 2.714 2.537 2.942 . 0 0 "[ . 1 . 2]" 1
154 1 13 LYS H 1 13 LYS QG . . 4.610 4.036 3.961 4.077 . 0 0 "[ . 1 . 2]" 1
155 1 13 LYS HA 1 13 LYS QD . . 3.520 2.361 2.018 3.476 . 0 0 "[ . 1 . 2]" 1
156 1 13 LYS HA 1 13 LYS HG2 . . 3.850 3.639 2.350 3.804 . 0 0 "[ . 1 . 2]" 1
157 1 13 LYS HA 1 13 LYS QG . . 3.260 2.608 2.200 2.794 . 0 0 "[ . 1 . 2]" 1
158 1 13 LYS HA 1 13 LYS HG3 . . 3.850 2.726 2.222 3.496 . 0 0 "[ . 1 . 2]" 1
159 1 13 LYS HA 1 14 HIS HA . . 4.890 4.623 4.560 4.660 . 0 0 "[ . 1 . 2]" 1
160 1 13 LYS HB3 1 14 HIS HA . . 4.600 4.259 4.058 4.386 . 0 0 "[ . 1 . 2]" 1
161 1 13 LYS QG 1 14 HIS HA . . 4.550 4.096 3.623 4.526 . 0 0 "[ . 1 . 2]" 1
162 1 14 HIS HA 1 14 HIS HD2 . . 4.750 4.162 3.151 4.689 . 0 0 "[ . 1 . 2]" 1
163 1 14 HIS HA 1 15 ILE HA . . 4.820 4.768 4.687 4.810 . 0 0 "[ . 1 . 2]" 1
164 1 14 HIS HA 1 16 THR H . . 5.500 5.410 5.268 5.500 . 0 0 "[ . 1 . 2]" 1
165 1 14 HIS QB 1 15 ILE H . . 4.020 2.180 2.029 2.309 . 0 0 "[ . 1 . 2]" 1
166 1 14 HIS QB 1 15 ILE MD . . 4.180 3.652 2.307 4.179 . 0 0 "[ . 1 . 2]" 1
167 1 14 HIS QB 1 15 ILE MG . . 5.030 4.894 4.840 4.928 . 0 0 "[ . 1 . 2]" 1
168 1 14 HIS HB2 1 15 ILE H . . 4.570 2.248 2.048 2.460 . 0 0 "[ . 1 . 2]" 1
169 1 14 HIS HB3 1 15 ILE H . . 4.570 3.024 2.782 3.403 . 0 0 "[ . 1 . 2]" 1
170 1 15 ILE H 1 15 ILE HB . . 3.800 2.589 2.535 2.623 . 0 0 "[ . 1 . 2]" 1
171 1 15 ILE H 1 15 ILE HG12 . . 4.170 3.516 3.352 3.834 . 0 0 "[ . 1 . 2]" 1
172 1 15 ILE H 1 15 ILE HG13 . . 4.170 2.162 1.950 2.850 . 0 0 "[ . 1 . 2]" 1
173 1 15 ILE H 1 15 ILE MG . . 4.030 3.765 3.764 3.771 . 0 0 "[ . 1 . 2]" 1
174 1 15 ILE H 1 16 THR H . . 3.620 3.058 2.768 3.169 . 0 0 "[ . 1 . 2]" 1
175 1 15 ILE HA 1 15 ILE HG12 . . 3.680 2.883 2.642 3.484 . 0 0 "[ . 1 . 2]" 1
176 1 15 ILE HA 1 15 ILE QG . . 3.220 2.425 2.306 2.465 . 0 0 "[ . 1 . 2]" 1
177 1 15 ILE HA 1 15 ILE HG13 . . 3.680 2.727 2.341 2.949 . 0 0 "[ . 1 . 2]" 1
178 1 15 ILE HA 1 15 ILE MG . . 2.900 2.334 2.288 2.390 . 0 0 "[ . 1 . 2]" 1
179 1 15 ILE HB 1 15 ILE MD . . 3.040 2.229 2.023 2.409 . 0 0 "[ . 1 . 2]" 1
180 1 15 ILE HB 1 16 THR H . . 3.640 1.996 1.949 2.195 . 0 0 "[ . 1 . 2]" 1
181 1 15 ILE HB 1 16 THR HA . . 4.290 4.286 4.276 4.293 0.003 20 0 "[ . 1 . 2]" 1
182 1 15 ILE QG 1 16 THR H . . 4.400 3.925 3.816 4.152 . 0 0 "[ . 1 . 2]" 1
183 1 15 ILE HG12 1 15 ILE MG . . 3.200 2.245 2.000 2.338 . 0 0 "[ . 1 . 2]" 1
184 1 15 ILE HG13 1 15 ILE MG . . 3.200 3.072 2.722 3.196 . 0 0 "[ . 1 . 2]" 1
185 1 15 ILE MG 1 16 THR H . . 3.620 2.852 2.733 3.132 . 0 0 "[ . 1 . 2]" 1
186 1 15 ILE MG 1 16 THR HA . . 3.650 3.307 3.191 3.400 . 0 0 "[ . 1 . 2]" 1
187 1 16 THR H 1 16 THR MG . . 3.930 3.759 3.627 3.783 . 0 0 "[ . 1 . 2]" 1
188 1 16 THR HA 1 16 THR MG . . 2.830 2.252 2.081 2.391 . 0 0 "[ . 1 . 2]" 1
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