Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426220 | 2h3t RC | 7232 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2h3t
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 265
_Distance_constraint_stats_list.Viol_count 611
_Distance_constraint_stats_list.Viol_total 807.877
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0661
_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 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 THR 0.780 0.092 14 0 "[ . 1 . 2]"
1 7 TYR 0.521 0.092 14 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 PRO 0.172 0.074 4 0 "[ . 1 . 2]"
2 2 VAL 2.102 0.098 17 0 "[ . 1 . 2]"
2 3 GLU 1.102 0.087 19 0 "[ . 1 . 2]"
2 4 ASP 0.669 0.084 10 0 "[ . 1 . 2]"
2 5 LEU 1.245 0.072 20 0 "[ . 1 . 2]"
2 6 ILE 1.643 0.099 14 0 "[ . 1 . 2]"
2 7 ARG 3.425 0.095 18 0 "[ . 1 . 2]"
2 8 PHE 2.178 0.095 18 0 "[ . 1 . 2]"
2 9 TYR 2.418 0.089 5 0 "[ . 1 . 2]"
2 10 ASN 3.391 0.099 14 0 "[ . 1 . 2]"
2 11 ASP 1.464 0.095 3 0 "[ . 1 . 2]"
2 12 LEU 0.284 0.065 19 0 "[ . 1 . 2]"
2 13 GLN 2.063 0.086 7 0 "[ . 1 . 2]"
2 14 GLN 2.690 0.084 1 0 "[ . 1 . 2]"
2 15 TYR 3.323 0.098 9 0 "[ . 1 . 2]"
2 16 LEU 6.443 0.098 1 0 "[ . 1 . 2]"
2 17 ASN 3.409 0.089 2 0 "[ . 1 . 2]"
2 18 VAL 3.055 0.093 4 0 "[ . 1 . 2]"
2 19 VAL 7.671 0.101 3 0 "[ . 1 . 2]"
2 20 THR 7.895 0.101 9 0 "[ . 1 . 2]"
2 21 ARG 4.533 0.093 2 0 "[ . 1 . 2]"
2 22 HIS 5.086 0.093 2 0 "[ . 1 . 2]"
2 23 ARG 1.293 0.091 19 0 "[ . 1 . 2]"
2 24 TYR 1.876 0.090 9 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 3 SER QB 1 4 GLN H . . 4.140 2.847 2.087 3.928 . 0 0 "[ . 1 . 2]" 1
2 1 4 GLN H 1 4 GLN HG2 . . 5.500 3.761 2.416 5.295 . 0 0 "[ . 1 . 2]" 1
3 1 4 GLN H 1 4 GLN HG3 . . 5.500 3.644 2.347 4.818 . 0 0 "[ . 1 . 2]" 1
4 1 4 GLN H 1 5 PRO QD . . 6.380 3.045 2.375 4.199 . 0 0 "[ . 1 . 2]" 1
5 1 5 PRO HA 1 6 THR H . . 2.960 2.408 2.179 2.709 . 0 0 "[ . 1 . 2]" 1
6 1 6 THR H 1 6 THR HB . . 3.640 3.160 2.404 3.725 0.085 9 0 "[ . 1 . 2]" 1
7 1 6 THR HA 1 7 TYR H . . 3.360 2.550 2.028 3.436 0.076 7 0 "[ . 1 . 2]" 1
8 1 6 THR HB 1 7 TYR H . . 4.170 3.483 2.243 4.262 0.092 14 0 "[ . 1 . 2]" 1
9 1 6 THR MG 1 7 TYR H . . 6.530 3.622 2.765 4.343 . 0 0 "[ . 1 . 2]" 1
10 1 7 TYR H 1 7 TYR HB2 . . 3.950 3.152 2.242 3.866 . 0 0 "[ . 1 . 2]" 1
11 1 7 TYR H 1 7 TYR QB . . 3.670 2.784 2.212 3.482 . 0 0 "[ . 1 . 2]" 1
12 1 7 TYR H 1 7 TYR HB3 . . 3.950 3.296 2.454 3.974 0.024 3 0 "[ . 1 . 2]" 1
13 1 7 TYR QB 1 8 PRO QD . . 7.250 3.263 2.034 3.981 . 0 0 "[ . 1 . 2]" 1
14 1 7 TYR QD 1 8 PRO QD . . 8.520 3.763 2.129 4.496 . 0 0 "[ . 1 . 2]" 1
15 1 8 PRO HA 1 9 GLY H . . 2.990 2.402 2.159 2.673 . 0 0 "[ . 1 . 2]" 1
16 2 1 PRO HA 2 2 VAL H . . 2.870 2.441 2.239 2.897 0.027 13 0 "[ . 1 . 2]" 1
17 2 1 PRO HA 2 3 GLU H . . 4.630 4.159 3.507 4.704 0.074 4 0 "[ . 1 . 2]" 1
18 2 1 PRO QB 2 4 ASP H . . 4.890 3.810 3.010 4.717 . 0 0 "[ . 1 . 2]" 1
19 2 2 VAL H 2 2 VAL HB . . 3.270 3.200 2.383 3.368 0.098 17 0 "[ . 1 . 2]" 1
20 2 2 VAL H 2 3 GLU H . . 3.610 2.484 1.985 3.250 . 0 0 "[ . 1 . 2]" 1
21 2 2 VAL HA 2 4 ASP H . . 4.790 4.441 3.505 4.865 0.075 3 0 "[ . 1 . 2]" 1
22 2 2 VAL HA 2 5 LEU H . . 3.950 3.521 2.980 4.022 0.072 20 0 "[ . 1 . 2]" 1
23 2 2 VAL HA 2 5 LEU HB2 . . 3.830 3.417 2.767 3.900 0.070 4 0 "[ . 1 . 2]" 1
24 2 2 VAL HA 2 5 LEU QB . . 3.570 2.408 2.067 3.050 . 0 0 "[ . 1 . 2]" 1
25 2 2 VAL HA 2 5 LEU HB3 . . 3.830 2.493 2.113 3.303 . 0 0 "[ . 1 . 2]" 1
26 2 2 VAL HA 2 5 LEU QD . . 7.630 3.218 2.616 4.684 . 0 0 "[ . 1 . 2]" 1
27 2 2 VAL HA 2 5 LEU HG . . 5.190 4.711 4.115 5.260 0.070 5 0 "[ . 1 . 2]" 1
28 2 2 VAL HB 2 3 GLU H . . 3.920 2.826 2.308 3.414 . 0 0 "[ . 1 . 2]" 1
29 2 2 VAL QG 2 3 GLU H . . 6.170 2.599 1.872 3.484 . 0 0 "[ . 1 . 2]" 1
30 2 2 VAL QG 2 3 GLU HA . . 6.100 4.106 3.597 4.405 . 0 0 "[ . 1 . 2]" 1
31 2 2 VAL MG1 2 3 GLU H . . 6.530 4.025 3.458 4.419 . 0 0 "[ . 1 . 2]" 1
32 2 2 VAL MG1 2 3 GLU HA . . 6.530 4.838 3.647 5.408 . 0 0 "[ . 1 . 2]" 1
33 2 2 VAL MG2 2 3 GLU H . . 6.530 2.727 1.875 4.065 . 0 0 "[ . 1 . 2]" 1
34 2 2 VAL MG2 2 3 GLU HA . . 6.530 4.723 3.967 5.490 . 0 0 "[ . 1 . 2]" 1
35 2 3 GLU H 2 4 ASP H . . 3.480 2.818 2.537 3.103 . 0 0 "[ . 1 . 2]" 1
36 2 3 GLU HA 2 6 ILE H . . 3.800 3.835 3.640 3.887 0.087 19 0 "[ . 1 . 2]" 1
37 2 3 GLU HA 2 6 ILE QG . . 6.380 2.516 2.149 4.074 . 0 0 "[ . 1 . 2]" 1
38 2 3 GLU HA 2 7 ARG H . . 5.030 4.309 3.859 4.816 . 0 0 "[ . 1 . 2]" 1
39 2 4 ASP H 2 4 ASP HB2 . . 3.640 2.569 2.129 3.561 . 0 0 "[ . 1 . 2]" 1
40 2 4 ASP H 2 4 ASP QB . . 3.320 2.353 2.110 2.639 . 0 0 "[ . 1 . 2]" 1
41 2 4 ASP H 2 4 ASP HB3 . . 3.640 3.073 2.422 3.697 0.057 19 0 "[ . 1 . 2]" 1
42 2 4 ASP HA 2 7 ARG H . . 4.320 3.726 3.014 4.297 . 0 0 "[ . 1 . 2]" 1
43 2 4 ASP HA 2 7 ARG HE . . 5.500 4.223 2.285 5.584 0.084 10 0 "[ . 1 . 2]" 1
44 2 4 ASP QB 2 5 LEU H . . 4.040 3.013 2.407 3.798 . 0 0 "[ . 1 . 2]" 1
45 2 4 ASP HB2 2 5 LEU H . . 4.480 3.637 2.490 4.493 0.013 20 0 "[ . 1 . 2]" 1
46 2 4 ASP HB3 2 5 LEU H . . 4.480 3.501 2.623 4.492 0.012 15 0 "[ . 1 . 2]" 1
47 2 5 LEU H 2 5 LEU QB . . 3.630 2.265 2.027 2.657 . 0 0 "[ . 1 . 2]" 1
48 2 5 LEU H 2 5 LEU HG . . 4.410 4.441 4.317 4.479 0.069 16 0 "[ . 1 . 2]" 1
49 2 5 LEU HA 2 8 PHE QB . . 4.670 3.179 2.361 4.449 . 0 0 "[ . 1 . 2]" 1
50 2 5 LEU HA 2 8 PHE QD . . 7.620 4.580 2.307 6.206 . 0 0 "[ . 1 . 2]" 1
51 2 5 LEU HG 2 9 TYR QD . . 7.640 5.582 4.053 7.570 . 0 0 "[ . 1 . 2]" 1
52 2 6 ILE H 2 6 ILE MD . . 5.070 3.555 2.328 3.882 . 0 0 "[ . 1 . 2]" 1
53 2 6 ILE H 2 6 ILE HG12 . . 4.850 2.318 2.109 3.941 . 0 0 "[ . 1 . 2]" 1
54 2 6 ILE H 2 6 ILE QG . . 4.100 2.276 2.085 3.579 . 0 0 "[ . 1 . 2]" 1
55 2 6 ILE H 2 6 ILE HG13 . . 4.850 3.512 3.164 4.106 . 0 0 "[ . 1 . 2]" 1
56 2 6 ILE HA 2 6 ILE HG12 . . 4.010 3.762 3.592 3.870 . 0 0 "[ . 1 . 2]" 1
57 2 6 ILE HA 2 6 ILE QG . . 3.760 3.364 3.343 3.395 . 0 0 "[ . 1 . 2]" 1
58 2 6 ILE HA 2 6 ILE HG13 . . 4.010 3.799 3.708 4.098 0.088 20 0 "[ . 1 . 2]" 1
59 2 6 ILE HA 2 9 TYR H . . 4.010 3.343 2.951 3.894 . 0 0 "[ . 1 . 2]" 1
60 2 6 ILE HA 2 9 TYR HB2 . . 3.610 3.272 2.491 3.681 0.071 15 0 "[ . 1 . 2]" 1
61 2 6 ILE HA 2 9 TYR QB . . 3.310 2.837 2.201 3.282 . 0 0 "[ . 1 . 2]" 1
62 2 6 ILE HA 2 9 TYR HB3 . . 3.610 3.145 2.365 3.688 0.078 15 0 "[ . 1 . 2]" 1
63 2 6 ILE HA 2 9 TYR QD . . 7.640 4.787 4.043 5.358 . 0 0 "[ . 1 . 2]" 1
64 2 6 ILE HA 2 10 ASN H . . 4.200 3.844 3.423 4.146 . 0 0 "[ . 1 . 2]" 1
65 2 6 ILE MG 2 7 ARG HA . . 6.530 5.517 5.426 5.607 . 0 0 "[ . 1 . 2]" 1
66 2 6 ILE MG 2 9 TYR QD . . 8.670 5.345 4.476 5.973 . 0 0 "[ . 1 . 2]" 1
67 2 6 ILE MG 2 10 ASN H . . 6.530 5.282 4.854 5.591 . 0 0 "[ . 1 . 2]" 1
68 2 6 ILE MG 2 10 ASN HD21 . . 5.660 4.733 3.875 5.759 0.099 14 0 "[ . 1 . 2]" 1
69 2 6 ILE MG 2 10 ASN QD . . 5.480 4.065 3.413 4.999 . 0 0 "[ . 1 . 2]" 1
70 2 6 ILE MG 2 10 ASN HD22 . . 5.660 4.490 3.700 5.733 0.073 5 0 "[ . 1 . 2]" 1
71 2 7 ARG H 2 7 ARG QB . . 3.830 2.336 2.139 2.720 . 0 0 "[ . 1 . 2]" 1
72 2 7 ARG H 2 7 ARG HG2 . . 5.500 3.712 2.086 4.619 . 0 0 "[ . 1 . 2]" 1
73 2 7 ARG H 2 7 ARG QG . . 5.110 3.112 2.031 4.035 . 0 0 "[ . 1 . 2]" 1
74 2 7 ARG H 2 7 ARG HG3 . . 5.500 3.610 2.225 4.575 . 0 0 "[ . 1 . 2]" 1
75 2 7 ARG HA 2 8 PHE H . . 3.300 3.387 3.375 3.395 0.095 18 0 "[ . 1 . 2]" 1
76 2 7 ARG HA 2 9 TYR H . . 4.200 4.052 3.384 4.289 0.089 5 0 "[ . 1 . 2]" 1
77 2 7 ARG HA 2 10 ASN H . . 3.980 3.383 3.054 3.646 . 0 0 "[ . 1 . 2]" 1
78 2 7 ARG HA 2 10 ASN HB2 . . 4.230 2.523 2.186 2.906 . 0 0 "[ . 1 . 2]" 1
79 2 7 ARG HA 2 10 ASN QB . . 3.800 2.499 2.171 2.844 . 0 0 "[ . 1 . 2]" 1
80 2 7 ARG HA 2 10 ASN HB3 . . 4.230 4.078 3.725 4.297 0.067 4 0 "[ . 1 . 2]" 1
81 2 7 ARG HA 2 10 ASN HD21 . . 5.500 3.413 2.536 4.546 . 0 0 "[ . 1 . 2]" 1
82 2 7 ARG HA 2 10 ASN HD22 . . 5.500 4.934 3.978 5.569 0.069 20 0 "[ . 1 . 2]" 1
83 2 7 ARG HA 2 11 ASP H . . 5.100 3.916 3.318 4.685 . 0 0 "[ . 1 . 2]" 1
84 2 8 PHE H 2 9 TYR H . . 3.390 2.523 2.185 2.920 . 0 0 "[ . 1 . 2]" 1
85 2 8 PHE HA 2 11 ASP H . . 3.980 3.876 3.595 4.075 0.095 3 0 "[ . 1 . 2]" 1
86 2 8 PHE HA 2 11 ASP QB . . 4.330 3.304 2.827 4.146 . 0 0 "[ . 1 . 2]" 1
87 2 8 PHE QD 2 9 TYR H . . 7.620 4.095 3.161 4.918 . 0 0 "[ . 1 . 2]" 1
88 2 8 PHE QD 2 12 LEU QD . . 9.600 4.068 2.220 5.271 . 0 0 "[ . 1 . 2]" 1
89 2 8 PHE QE 2 12 LEU QD . . 9.750 3.862 2.172 5.931 . 0 0 "[ . 1 . 2]" 1
90 2 8 PHE HZ 2 12 LEU QD . . 7.630 4.666 2.786 7.588 . 0 0 "[ . 1 . 2]" 1
91 2 9 TYR H 2 9 TYR HB2 . . 3.050 2.433 2.110 3.126 0.076 3 0 "[ . 1 . 2]" 1
92 2 9 TYR H 2 9 TYR QB . . 2.800 2.284 2.066 2.713 . 0 0 "[ . 1 . 2]" 1
93 2 9 TYR H 2 9 TYR HB3 . . 3.050 2.842 2.584 3.069 0.019 16 0 "[ . 1 . 2]" 1
94 2 9 TYR QB 2 10 ASN H . . 3.330 2.564 2.388 2.781 . 0 0 "[ . 1 . 2]" 1
95 2 9 TYR HB2 2 10 ASN H . . 3.580 3.613 3.356 3.661 0.081 14 0 "[ . 1 . 2]" 1
96 2 9 TYR HB3 2 10 ASN H . . 3.580 2.625 2.444 2.888 . 0 0 "[ . 1 . 2]" 1
97 2 9 TYR QD 2 10 ASN H . . 7.640 4.117 3.681 4.495 . 0 0 "[ . 1 . 2]" 1
98 2 9 TYR QD 2 12 LEU QD . . 9.770 3.601 2.600 5.645 . 0 0 "[ . 1 . 2]" 1
99 2 9 TYR QD 2 13 GLN HG2 . . 7.640 4.733 3.308 5.797 . 0 0 "[ . 1 . 2]" 1
100 2 9 TYR QD 2 13 GLN HG3 . . 7.640 4.676 2.625 6.640 . 0 0 "[ . 1 . 2]" 1
101 2 9 TYR QE 2 12 LEU QD . . 9.760 3.839 2.836 5.801 . 0 0 "[ . 1 . 2]" 1
102 2 9 TYR QE 2 13 GLN QB . . 8.510 5.232 2.597 7.878 . 0 0 "[ . 1 . 2]" 1
103 2 9 TYR QE 2 13 GLN HG2 . . 7.630 5.058 3.206 7.116 . 0 0 "[ . 1 . 2]" 1
104 2 9 TYR QE 2 13 GLN HG3 . . 7.630 5.017 2.558 7.696 0.066 20 0 "[ . 1 . 2]" 1
105 2 10 ASN H 2 10 ASN HB2 . . 3.480 2.313 2.133 2.473 . 0 0 "[ . 1 . 2]" 1
106 2 10 ASN H 2 10 ASN QB . . 3.170 2.283 2.109 2.428 . 0 0 "[ . 1 . 2]" 1
107 2 10 ASN H 2 10 ASN HB3 . . 3.480 3.533 3.310 3.560 0.080 11 0 "[ . 1 . 2]" 1
108 2 10 ASN H 2 11 ASP H . . 3.670 2.780 2.593 3.086 . 0 0 "[ . 1 . 2]" 1
109 2 10 ASN HA 2 10 ASN HD22 . . 5.500 4.323 3.618 4.781 . 0 0 "[ . 1 . 2]" 1
110 2 10 ASN HA 2 13 GLN H . . 3.860 3.487 3.135 3.892 0.032 3 0 "[ . 1 . 2]" 1
111 2 10 ASN HA 2 13 GLN QB . . 4.550 3.161 2.186 4.442 . 0 0 "[ . 1 . 2]" 1
112 2 10 ASN HA 2 13 GLN HE21 . . 5.500 3.731 2.233 5.557 0.057 4 0 "[ . 1 . 2]" 1
113 2 10 ASN HA 2 13 GLN HE22 . . 5.500 4.426 2.898 5.576 0.076 5 0 "[ . 1 . 2]" 1
114 2 10 ASN HA 2 13 GLN HG2 . . 5.500 3.742 2.092 5.101 . 0 0 "[ . 1 . 2]" 1
115 2 10 ASN HA 2 13 GLN QG . . 5.110 3.091 2.028 4.505 . 0 0 "[ . 1 . 2]" 1
116 2 10 ASN HA 2 13 GLN HG3 . . 5.500 3.699 2.303 5.511 0.011 9 0 "[ . 1 . 2]" 1
117 2 10 ASN QB 2 11 ASP H . . 3.710 2.844 2.304 3.346 . 0 0 "[ . 1 . 2]" 1
118 2 10 ASN HB2 2 11 ASP H . . 3.980 3.003 2.361 3.579 . 0 0 "[ . 1 . 2]" 1
119 2 10 ASN HB3 2 11 ASP H . . 3.980 3.596 3.021 4.021 0.041 12 0 "[ . 1 . 2]" 1
120 2 11 ASP H 2 11 ASP HB2 . . 3.550 2.503 2.137 3.596 0.046 18 0 "[ . 1 . 2]" 1
121 2 11 ASP H 2 11 ASP QB . . 3.160 2.271 2.081 2.487 . 0 0 "[ . 1 . 2]" 1
122 2 11 ASP H 2 11 ASP HB3 . . 3.550 2.956 2.278 3.606 0.056 16 0 "[ . 1 . 2]" 1
123 2 11 ASP H 2 12 LEU H . . 3.300 2.627 2.290 2.755 . 0 0 "[ . 1 . 2]" 1
124 2 11 ASP H 2 13 GLN H . . 4.170 4.085 3.610 4.256 0.086 7 0 "[ . 1 . 2]" 1
125 2 11 ASP HA 2 14 GLN QB . . 4.800 3.536 2.507 4.732 . 0 0 "[ . 1 . 2]" 1
126 2 11 ASP HA 2 14 GLN QG . . 6.380 4.333 2.161 6.453 0.073 7 0 "[ . 1 . 2]" 1
127 2 11 ASP QB 2 12 LEU H . . 3.760 2.824 2.414 3.506 . 0 0 "[ . 1 . 2]" 1
128 2 11 ASP HB2 2 12 LEU H . . 4.010 3.557 2.639 4.075 0.065 19 0 "[ . 1 . 2]" 1
129 2 11 ASP HB3 2 12 LEU H . . 4.010 3.211 2.440 4.053 0.043 16 0 "[ . 1 . 2]" 1
130 2 12 LEU QD 2 13 GLN HA . . 7.630 4.842 2.706 5.369 . 0 0 "[ . 1 . 2]" 1
131 2 12 LEU QD 2 15 TYR QB . . 8.510 3.670 2.078 4.837 . 0 0 "[ . 1 . 2]" 1
132 2 12 LEU QD 2 15 TYR QD . . 9.770 4.619 2.744 6.092 . 0 0 "[ . 1 . 2]" 1
133 2 12 LEU QD 2 15 TYR QE . . 9.760 5.839 4.029 7.281 . 0 0 "[ . 1 . 2]" 1
134 2 12 LEU QD 2 16 LEU H . . 7.630 5.351 3.603 6.871 . 0 0 "[ . 1 . 2]" 1
135 2 13 GLN H 2 13 GLN QG . . 4.800 2.882 2.088 4.063 . 0 0 "[ . 1 . 2]" 1
136 2 13 GLN HA 2 13 GLN QG . . 3.920 2.742 2.285 3.405 . 0 0 "[ . 1 . 2]" 1
137 2 13 GLN HA 2 15 TYR H . . 4.380 4.243 3.691 4.461 0.081 3 0 "[ . 1 . 2]" 1
138 2 13 GLN HA 2 16 LEU H . . 3.920 3.436 3.074 3.948 0.028 10 0 "[ . 1 . 2]" 1
139 2 13 GLN HA 2 16 LEU QB . . 4.140 2.827 2.062 4.197 0.057 10 0 "[ . 1 . 2]" 1
140 2 13 GLN HA 2 16 LEU QD . . 6.580 2.605 2.083 3.418 . 0 0 "[ . 1 . 2]" 1
141 2 13 GLN HA 2 16 LEU HG . . 3.950 3.804 3.122 4.032 0.082 12 0 "[ . 1 . 2]" 1
142 2 13 GLN HA 2 17 ASN H . . 4.790 4.458 3.756 4.844 0.054 13 0 "[ . 1 . 2]" 1
143 2 14 GLN H 2 14 GLN QB . . 3.550 2.297 2.061 2.644 . 0 0 "[ . 1 . 2]" 1
144 2 14 GLN H 2 15 TYR H . . 3.270 2.707 2.463 2.883 . 0 0 "[ . 1 . 2]" 1
145 2 14 GLN H 2 16 LEU H . . 5.380 4.340 3.769 5.153 . 0 0 "[ . 1 . 2]" 1
146 2 14 GLN HA 2 14 GLN HB2 . . 2.990 2.666 2.347 3.056 0.066 4 0 "[ . 1 . 2]" 1
147 2 14 GLN HA 2 14 GLN HB3 . . 2.990 2.772 2.370 3.051 0.061 13 0 "[ . 1 . 2]" 1
148 2 14 GLN HA 2 17 ASN HB2 . . 3.980 3.472 2.336 4.053 0.073 1 0 "[ . 1 . 2]" 1
149 2 14 GLN HA 2 17 ASN QB . . 3.670 2.554 2.196 2.894 . 0 0 "[ . 1 . 2]" 1
150 2 14 GLN HA 2 17 ASN HB3 . . 3.980 2.682 2.470 2.964 . 0 0 "[ . 1 . 2]" 1
151 2 14 GLN HA 2 17 ASN HD21 . . 5.500 3.790 3.040 4.578 . 0 0 "[ . 1 . 2]" 1
152 2 14 GLN HA 2 17 ASN HD22 . . 5.500 5.404 4.734 5.578 0.078 8 0 "[ . 1 . 2]" 1
153 2 14 GLN QB 2 15 TYR H . . 3.570 2.789 2.320 3.449 . 0 0 "[ . 1 . 2]" 1
154 2 14 GLN HB2 2 15 TYR H . . 3.800 3.485 2.557 3.884 0.084 10 0 "[ . 1 . 2]" 1
155 2 14 GLN HB3 2 15 TYR H . . 3.800 3.190 2.347 3.884 0.084 1 0 "[ . 1 . 2]" 1
156 2 14 GLN QG 2 15 TYR H . . 6.380 3.684 2.032 4.641 . 0 0 "[ . 1 . 2]" 1
157 2 14 GLN QG 2 15 TYR QD . . 8.520 5.697 4.053 7.160 . 0 0 "[ . 1 . 2]" 1
158 2 15 TYR H 2 15 TYR HB2 . . 3.080 2.360 2.177 2.670 . 0 0 "[ . 1 . 2]" 1
159 2 15 TYR H 2 15 TYR HB3 . . 3.080 2.683 2.394 2.965 . 0 0 "[ . 1 . 2]" 1
160 2 15 TYR H 2 16 LEU H . . 3.240 2.918 2.718 3.200 . 0 0 "[ . 1 . 2]" 1
161 2 15 TYR HA 2 15 TYR HB2 . . 3.050 2.586 2.461 2.717 . 0 0 "[ . 1 . 2]" 1
162 2 15 TYR HA 2 15 TYR HB3 . . 3.050 3.035 3.007 3.062 0.012 9 0 "[ . 1 . 2]" 1
163 2 15 TYR HA 2 18 VAL H . . 4.140 3.682 3.217 4.044 . 0 0 "[ . 1 . 2]" 1
164 2 15 TYR HA 2 18 VAL HB . . 3.760 3.406 2.637 3.829 0.069 8 0 "[ . 1 . 2]" 1
165 2 15 TYR HA 2 19 VAL HB . . 3.270 3.353 3.328 3.368 0.098 9 0 "[ . 1 . 2]" 1
166 2 15 TYR QD 2 16 LEU H . . 7.640 4.088 2.641 4.976 . 0 0 "[ . 1 . 2]" 1
167 2 15 TYR QD 2 16 LEU HA . . 6.520 4.057 2.703 5.158 . 0 0 "[ . 1 . 2]" 1
168 2 15 TYR QD 2 16 LEU QB . . 8.520 4.335 2.922 5.385 . 0 0 "[ . 1 . 2]" 1
169 2 15 TYR QD 2 16 LEU QD . . 9.770 4.921 4.170 5.827 . 0 0 "[ . 1 . 2]" 1
170 2 15 TYR QD 2 16 LEU HG . . 7.640 5.972 3.743 7.695 0.055 3 0 "[ . 1 . 2]" 1
171 2 15 TYR QD 2 18 VAL QG . . 10.230 5.034 3.478 5.781 . 0 0 "[ . 1 . 2]" 1
172 2 15 TYR QD 2 19 VAL MG1 . . 8.670 3.618 2.601 4.671 . 0 0 "[ . 1 . 2]" 1
173 2 15 TYR QD 2 19 VAL MG2 . . 8.670 3.413 2.528 4.200 . 0 0 "[ . 1 . 2]" 1
174 2 15 TYR QE 2 16 LEU QD . . 9.760 6.134 5.237 6.922 . 0 0 "[ . 1 . 2]" 1
175 2 15 TYR QE 2 18 VAL QG . . 10.220 5.759 4.138 6.617 . 0 0 "[ . 1 . 2]" 1
176 2 15 TYR QE 2 19 VAL QG . . 10.220 2.666 2.012 3.597 . 0 0 "[ . 1 . 2]" 1
177 2 16 LEU H 2 16 LEU HB2 . . 3.110 2.848 2.116 3.204 0.094 7 0 "[ . 1 . 2]" 1
178 2 16 LEU H 2 16 LEU HB3 . . 3.110 2.306 1.897 3.203 0.093 11 0 "[ . 1 . 2]" 1
179 2 16 LEU H 2 16 LEU HG . . 3.800 3.611 3.118 3.895 0.095 16 0 "[ . 1 . 2]" 1
180 2 16 LEU H 2 17 ASN H . . 3.330 2.510 1.815 2.980 . 0 0 "[ . 1 . 2]" 1
181 2 16 LEU HA 2 18 VAL H . . 4.540 4.282 3.602 4.633 0.093 4 0 "[ . 1 . 2]" 1
182 2 16 LEU HA 2 19 VAL H . . 3.830 3.900 3.794 3.928 0.098 1 0 "[ . 1 . 2]" 1
183 2 16 LEU HA 2 19 VAL HB . . 3.760 3.766 3.335 3.850 0.090 18 0 "[ . 1 . 2]" 1
184 2 16 LEU HA 2 19 VAL MG1 . . 6.530 3.283 2.311 4.989 . 0 0 "[ . 1 . 2]" 1
185 2 16 LEU HA 2 19 VAL QG . . 5.670 3.105 2.306 4.399 . 0 0 "[ . 1 . 2]" 1
186 2 16 LEU HA 2 19 VAL MG2 . . 6.530 4.843 4.471 5.202 . 0 0 "[ . 1 . 2]" 1
187 2 16 LEU HA 2 20 THR MG . . 6.530 3.215 2.264 4.163 . 0 0 "[ . 1 . 2]" 1
188 2 16 LEU QB 2 17 ASN H . . 4.390 3.318 2.199 3.814 . 0 0 "[ . 1 . 2]" 1
189 2 16 LEU QD 2 17 ASN H . . 7.630 3.887 3.142 4.366 . 0 0 "[ . 1 . 2]" 1
190 2 16 LEU HG 2 17 ASN H . . 4.820 3.623 2.275 4.907 0.087 14 0 "[ . 1 . 2]" 1
191 2 17 ASN H 2 17 ASN HB2 . . 3.210 2.605 2.110 3.109 . 0 0 "[ . 1 . 2]" 1
192 2 17 ASN H 2 17 ASN QB . . 2.940 2.254 2.057 2.460 . 0 0 "[ . 1 . 2]" 1
193 2 17 ASN H 2 17 ASN HB3 . . 3.210 2.636 2.266 3.236 0.026 8 0 "[ . 1 . 2]" 1
194 2 17 ASN H 2 18 VAL H . . 3.360 2.382 1.953 3.184 . 0 0 "[ . 1 . 2]" 1
195 2 17 ASN HA 2 18 VAL H . . 3.640 3.489 3.316 3.613 . 0 0 "[ . 1 . 2]" 1
196 2 17 ASN HA 2 21 ARG H . . 4.410 4.426 4.037 4.495 0.085 17 0 "[ . 1 . 2]" 1
197 2 17 ASN QB 2 18 VAL H . . 3.660 2.835 2.537 3.303 . 0 0 "[ . 1 . 2]" 1
198 2 17 ASN QB 2 18 VAL QG . . 8.040 2.744 2.363 3.187 . 0 0 "[ . 1 . 2]" 1
199 2 17 ASN HB2 2 18 VAL H . . 3.890 3.946 3.877 3.979 0.089 2 0 "[ . 1 . 2]" 1
200 2 17 ASN HB2 2 18 VAL MG1 . . 9.650 6.597 6.129 6.790 . 0 0 "[ . 1 . 2]" 1
201 2 17 ASN HB2 2 18 VAL MG2 . . 9.650 4.303 3.591 4.770 . 0 0 "[ . 1 . 2]" 1
202 2 17 ASN HB3 2 18 VAL H . . 3.890 2.927 2.571 3.579 . 0 0 "[ . 1 . 2]" 1
203 2 17 ASN HB3 2 18 VAL MG1 . . 9.650 5.324 5.039 5.536 . 0 0 "[ . 1 . 2]" 1
204 2 17 ASN HB3 2 18 VAL MG2 . . 9.650 2.790 2.388 3.266 . 0 0 "[ . 1 . 2]" 1
205 2 18 VAL H 2 18 VAL HB . . 2.900 2.538 2.243 2.886 . 0 0 "[ . 1 . 2]" 1
206 2 18 VAL H 2 19 VAL H . . 3.240 2.371 2.016 2.609 . 0 0 "[ . 1 . 2]" 1
207 2 18 VAL H 2 20 THR H . . 4.510 4.138 3.905 4.481 . 0 0 "[ . 1 . 2]" 1
208 2 18 VAL HA 2 19 VAL H . . 3.640 3.616 3.547 3.687 0.047 1 0 "[ . 1 . 2]" 1
209 2 18 VAL HA 2 20 THR H . . 5.250 4.947 4.567 5.336 0.086 2 0 "[ . 1 . 2]" 1
210 2 18 VAL HA 2 21 ARG H . . 4.200 3.679 3.243 4.237 0.037 16 0 "[ . 1 . 2]" 1
211 2 18 VAL HA 2 21 ARG QB . . 5.290 2.611 2.144 3.138 . 0 0 "[ . 1 . 2]" 1
212 2 18 VAL HA 2 21 ARG QG . . 6.380 4.216 2.975 5.114 . 0 0 "[ . 1 . 2]" 1
213 2 18 VAL HB 2 19 VAL H . . 3.240 2.815 2.320 3.147 . 0 0 "[ . 1 . 2]" 1
214 2 18 VAL QG 2 19 VAL H . . 5.690 3.344 2.892 3.571 . 0 0 "[ . 1 . 2]" 1
215 2 18 VAL MG1 2 19 VAL H . . 6.530 3.591 2.991 3.936 . 0 0 "[ . 1 . 2]" 1
216 2 18 VAL MG1 2 22 HIS HD2 . . 6.530 4.186 2.746 5.488 . 0 0 "[ . 1 . 2]" 1
217 2 18 VAL MG2 2 19 VAL H . . 6.530 4.020 3.808 4.166 . 0 0 "[ . 1 . 2]" 1
218 2 18 VAL MG2 2 22 HIS HD2 . . 6.530 5.799 4.064 6.608 0.078 19 0 "[ . 1 . 2]" 1
219 2 19 VAL H 2 19 VAL HB . . 3.080 2.155 1.933 2.466 . 0 0 "[ . 1 . 2]" 1
220 2 19 VAL H 2 20 THR H . . 3.300 2.772 2.311 3.221 . 0 0 "[ . 1 . 2]" 1
221 2 19 VAL HA 2 20 THR H . . 3.450 3.533 3.513 3.549 0.099 10 0 "[ . 1 . 2]" 1
222 2 19 VAL HA 2 22 HIS H . . 4.820 3.942 3.544 4.443 . 0 0 "[ . 1 . 2]" 1
223 2 19 VAL HA 2 22 HIS HB2 . . 5.000 3.669 2.897 4.724 . 0 0 "[ . 1 . 2]" 1
224 2 19 VAL HA 2 22 HIS QB . . 4.640 3.544 2.857 4.338 . 0 0 "[ . 1 . 2]" 1
225 2 19 VAL HA 2 22 HIS HB3 . . 5.000 4.865 4.314 5.081 0.081 1 0 "[ . 1 . 2]" 1
226 2 19 VAL HB 2 20 THR H . . 3.330 3.077 2.344 3.431 0.101 3 0 "[ . 1 . 2]" 1
227 2 19 VAL QG 2 20 THR H . . 5.630 2.365 1.771 3.326 . 0 0 "[ . 1 . 2]" 1
228 2 19 VAL QG 2 20 THR HA . . 8.090 3.238 3.026 3.661 . 0 0 "[ . 1 . 2]" 1
229 2 19 VAL MG1 2 20 THR H . . 5.910 2.406 1.775 3.559 . 0 0 "[ . 1 . 2]" 1
230 2 19 VAL MG2 2 20 THR H . . 5.910 3.971 3.688 4.216 . 0 0 "[ . 1 . 2]" 1
231 2 20 THR H 2 20 THR HB . . 3.390 3.478 3.467 3.491 0.101 9 0 "[ . 1 . 2]" 1
232 2 20 THR H 2 20 THR MG . . 4.790 2.361 2.191 2.781 . 0 0 "[ . 1 . 2]" 1
233 2 20 THR HA 2 21 ARG H . . 3.480 3.523 3.453 3.559 0.079 4 0 "[ . 1 . 2]" 1
234 2 20 THR HA 2 24 TYR QD . . 7.640 4.124 2.324 5.150 . 0 0 "[ . 1 . 2]" 1
235 2 20 THR HB 2 21 ARG H . . 3.730 3.711 3.546 3.807 0.077 14 0 "[ . 1 . 2]" 1
236 2 20 THR HB 2 24 TYR H . . 4.040 4.094 3.684 4.130 0.090 9 0 "[ . 1 . 2]" 1
237 2 20 THR MG 2 21 ARG H . . 6.530 4.154 4.014 4.326 . 0 0 "[ . 1 . 2]" 1
238 2 20 THR MG 2 24 TYR H . . 6.530 4.105 3.608 4.545 . 0 0 "[ . 1 . 2]" 1
239 2 20 THR MG 2 24 TYR QB . . 7.400 3.239 2.152 4.612 . 0 0 "[ . 1 . 2]" 1
240 2 20 THR MG 2 24 TYR QD . . 8.670 3.503 2.077 4.977 . 0 0 "[ . 1 . 2]" 1
241 2 20 THR MG 2 24 TYR QE . . 8.660 5.052 3.482 6.649 . 0 0 "[ . 1 . 2]" 1
242 2 21 ARG H 2 22 HIS H . . 3.390 2.762 2.580 2.912 . 0 0 "[ . 1 . 2]" 1
243 2 21 ARG HA 2 22 HIS H . . 3.240 3.324 3.300 3.333 0.093 2 0 "[ . 1 . 2]" 1
244 2 21 ARG HA 2 22 HIS HD2 . . 5.500 5.060 4.204 5.580 0.080 11 0 "[ . 1 . 2]" 1
245 2 21 ARG QB 2 22 HIS HD2 . . 6.380 3.161 2.269 4.412 . 0 0 "[ . 1 . 2]" 1
246 2 21 ARG QG 2 22 HIS H . . 6.380 4.410 4.027 4.860 . 0 0 "[ . 1 . 2]" 1
247 2 21 ARG QG 2 22 HIS HD2 . . 6.380 3.948 2.636 5.014 . 0 0 "[ . 1 . 2]" 1
248 2 22 HIS H 2 22 HIS HB2 . . 3.420 2.380 2.102 2.690 . 0 0 "[ . 1 . 2]" 1
249 2 22 HIS H 2 22 HIS QB . . 3.210 2.335 2.073 2.587 . 0 0 "[ . 1 . 2]" 1
250 2 22 HIS H 2 22 HIS HB3 . . 3.420 3.445 3.161 3.508 0.088 14 0 "[ . 1 . 2]" 1
251 2 22 HIS H 2 22 HIS HD2 . . 5.500 3.664 2.728 4.617 . 0 0 "[ . 1 . 2]" 1
252 2 22 HIS H 2 23 ARG H . . 3.300 2.485 1.795 3.186 . 0 0 "[ . 1 . 2]" 1
253 2 22 HIS HA 2 23 ARG H . . 3.140 2.997 2.374 3.231 0.091 19 0 "[ . 1 . 2]" 1
254 2 22 HIS QB 2 23 ARG H . . 4.330 3.670 3.241 3.992 . 0 0 "[ . 1 . 2]" 1
255 2 22 HIS HB2 2 23 ARG H . . 4.510 4.059 3.471 4.563 0.053 20 0 "[ . 1 . 2]" 1
256 2 22 HIS HB3 2 23 ARG H . . 4.510 4.210 3.496 4.471 . 0 0 "[ . 1 . 2]" 1
257 2 23 ARG H 2 23 ARG HG2 . . 5.130 4.014 3.099 4.925 . 0 0 "[ . 1 . 2]" 1
258 2 23 ARG H 2 23 ARG HG3 . . 5.130 3.753 2.245 4.938 . 0 0 "[ . 1 . 2]" 1
259 2 23 ARG HA 2 24 TYR H . . 2.960 2.660 2.232 3.050 0.090 9 0 "[ . 1 . 2]" 1
260 2 23 ARG QB 2 24 TYR QD . . 8.520 5.430 4.079 6.651 . 0 0 "[ . 1 . 2]" 1
261 2 23 ARG HG2 2 24 TYR H . . 5.500 4.947 4.239 5.437 . 0 0 "[ . 1 . 2]" 1
262 2 23 ARG HG3 2 24 TYR H . . 5.500 5.041 4.291 5.567 0.067 9 0 "[ . 1 . 2]" 1
263 2 24 TYR H 2 24 TYR HB2 . . 3.610 2.990 2.342 3.619 0.009 15 0 "[ . 1 . 2]" 1
264 2 24 TYR H 2 24 TYR QB . . 3.280 2.574 2.169 2.903 . 0 0 "[ . 1 . 2]" 1
265 2 24 TYR H 2 24 TYR HB3 . . 3.610 2.940 2.242 3.603 . 0 0 "[ . 1 . 2]" 1
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