NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439676 |
2k76   |
15946 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k76
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 334
_Distance_constraint_stats_list.Viol_count 355
_Distance_constraint_stats_list.Viol_total 962.830
_Distance_constraint_stats_list.Viol_max 2.517
_Distance_constraint_stats_list.Viol_rms 0.1434
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0288
_Distance_constraint_stats_list.Viol_average_violations_only 0.2712
_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 PHE 13.146 1.494 10 9 "[** ***-**+]"
1 3 PRO 3.977 0.457 3 0 "[ . 1]"
1 4 PRO 7.756 2.517 6 4 "[ - .+ * *]"
1 5 THR 0.000 0.000 . 0 "[ . 1]"
1 6 PRO 0.629 0.087 8 0 "[ . 1]"
1 7 PRO 9.807 1.076 4 8 "[* *+**-**1]"
1 8 GLY 0.320 0.320 5 0 "[ . 1]"
1 9 GLU 0.361 0.062 5 0 "[ . 1]"
1 10 GLU 0.408 0.062 5 0 "[ . 1]"
1 11 ALA 4.698 1.076 4 4 "[ *+. *- 1]"
1 12 PRO 0.353 0.166 8 0 "[ . 1]"
1 13 VAL 18.661 1.434 2 10 [*+*****-**]
1 14 GLU 12.107 1.162 2 10 [*+*****-**]
1 15 ASP 6.365 0.723 5 5 "[* +*- *1]"
1 16 LEU 0.171 0.124 1 0 "[ . 1]"
1 17 ILE 2.617 0.958 6 1 "[ .+ 1]"
1 18 ARG 2.357 0.958 6 1 "[ .+ 1]"
1 19 PHE 2.677 0.525 3 1 "[ + . 1]"
1 20 TYR 0.521 0.173 3 0 "[ . 1]"
1 21 ASN 1.334 0.106 10 0 "[ . 1]"
1 22 ASP 0.569 0.161 5 0 "[ . 1]"
1 23 LEU 12.433 2.517 6 4 "[ -+ * *]"
1 24 GLN 3.720 0.464 1 0 "[ . 1]"
1 25 GLN 1.893 0.729 1 3 "[+ .- *]"
1 26 TYR 4.829 0.670 5 4 "[ * + * -1]"
1 27 LEU 20.927 1.023 7 10 [******+*-*]
1 28 ASN 2.033 0.464 1 0 "[ . 1]"
1 29 VAL 3.053 0.434 7 0 "[ . 1]"
1 30 VAL 0.992 0.153 5 0 "[ . 1]"
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 10 GLU HA 1 10 GLU HB3 2.700 . 3.500 2.615 2.494 3.033 . 0 0 "[ . 1]" 1
2 1 10 GLU HA 1 10 GLU HB2 3.000 2.100 3.900 2.862 2.372 3.034 . 0 0 "[ . 1]" 1
3 1 10 GLU H 1 10 GLU HA 2.700 . 3.500 2.875 2.836 2.934 . 0 0 "[ . 1]" 1
4 1 10 GLU HA 1 11 ALA MB 4.100 2.900 5.300 4.960 4.833 5.034 . 0 0 "[ . 1]" 1
5 1 10 GLU HA 1 11 ALA H 3.400 2.400 4.400 3.493 3.319 3.529 . 0 0 "[ . 1]" 1
6 1 10 GLU H 1 10 GLU HB2 2.800 . 3.600 2.592 2.442 3.648 0.048 5 0 "[ . 1]" 1
7 1 10 GLU HA 1 10 GLU QB 2.700 . 3.500 2.372 2.190 2.402 . 0 0 "[ . 1]" 1
8 1 10 GLU H 1 10 GLU HB3 2.900 . 3.800 3.309 2.517 3.620 . 0 0 "[ . 1]" 1
9 1 10 GLU H 1 11 ALA MB 4.600 3.500 5.700 4.248 4.030 4.432 . 0 0 "[ . 1]" 1
10 1 10 GLU H 1 11 ALA H 3.000 2.100 3.900 2.613 2.477 2.728 . 0 0 "[ . 1]" 1
11 1 11 ALA HA 1 11 ALA MB 2.300 . 3.000 2.125 2.106 2.148 . 0 0 "[ . 1]" 1
12 1 11 ALA HA 1 12 PRO QD 2.700 . 3.500 2.005 1.971 2.026 . 0 0 "[ . 1]" 1
13 1 11 ALA MB 1 12 PRO QD 3.600 2.300 4.800 2.379 2.134 2.915 0.166 8 0 "[ . 1]" 1
14 1 11 ALA MB 1 13 VAL H 6.000 4.500 7.500 5.535 5.502 5.578 . 0 0 "[ . 1]" 1
15 1 11 ALA MB 1 15 ASP H 5.000 4.000 6.000 4.380 4.032 4.757 . 0 0 "[ . 1]" 1
16 1 11 ALA H 1 11 ALA HA 3.600 2.500 4.700 2.821 2.722 2.892 . 0 0 "[ . 1]" 1
17 1 11 ALA H 1 11 ALA MB 2.600 . 3.400 2.136 2.037 2.250 . 0 0 "[ . 1]" 1
18 1 12 PRO HA 1 12 PRO HB2 2.500 . 3.200 2.893 2.892 2.895 . 0 0 "[ . 1]" 1
19 1 12 PRO HA 1 12 PRO QD 3.200 2.200 4.200 3.231 3.179 3.385 . 0 0 "[ . 1]" 1
20 1 12 PRO HA 1 12 PRO QG 2.800 . 3.700 3.410 3.376 3.419 . 0 0 "[ . 1]" 1
21 1 12 PRO HA 1 13 VAL H 2.500 . 3.200 2.298 2.253 2.349 . 0 0 "[ . 1]" 1
22 1 12 PRO HB3 1 14 GLU H 2.900 . 4.000 3.620 3.564 3.702 . 0 0 "[ . 1]" 1
23 1 12 PRO QB 1 12 PRO QD 3.100 2.200 4.000 2.993 2.972 3.029 . 0 0 "[ . 1]" 1
24 1 12 PRO QB 1 13 VAL H 2.500 . 3.300 2.992 2.868 3.063 . 0 0 "[ . 1]" 1
25 1 12 PRO HB2 1 12 PRO HD3 3.400 2.400 4.600 4.017 4.000 4.060 . 0 0 "[ . 1]" 1
26 1 13 VAL HA 1 13 VAL QG 2.700 . 3.500 2.255 2.105 2.437 . 0 0 "[ . 1]" 1
27 1 13 VAL HA 1 14 GLU H 3.300 2.300 4.300 3.472 3.449 3.513 . 0 0 "[ . 1]" 1
28 1 13 VAL HA 1 13 VAL HB 2.600 . 3.400 2.493 2.370 2.572 . 0 0 "[ . 1]" 1
29 1 13 VAL H 1 13 VAL HB 2.500 . 3.500 2.765 2.374 3.592 0.092 2 0 "[ . 1]" 1
30 1 13 VAL QG 1 14 GLU H 4.000 3.100 4.900 2.216 1.938 2.445 1.162 2 10 [*+*****-**] 1
31 1 13 VAL H 1 13 VAL HA 2.900 . 3.800 2.849 2.824 2.868 . 0 0 "[ . 1]" 1
32 1 13 VAL H 1 13 VAL QG . 3.100 3.800 2.144 1.666 2.391 1.434 2 10 [*+***-****] 1
33 1 13 VAL H 1 14 GLU H 3.400 2.400 4.400 2.675 2.586 2.754 . 0 0 "[ . 1]" 1
34 1 13 VAL H 1 16 LEU H 4.300 3.100 5.500 5.160 5.016 5.361 . 0 0 "[ . 1]" 1
35 1 14 GLU HA 1 14 GLU QG 2.700 . 3.500 2.389 2.265 2.763 . 0 0 "[ . 1]" 1
36 1 14 GLU HA 1 17 ILE HB 3.500 2.600 4.400 2.962 2.825 3.065 . 0 0 "[ . 1]" 1
37 1 14 GLU HA 1 17 ILE MD 2.800 . 3.700 2.273 2.112 2.494 . 0 0 "[ . 1]" 1
38 1 14 GLU HA 1 17 ILE HG13 4.000 2.900 5.100 3.077 2.870 3.602 0.030 2 0 "[ . 1]" 1
39 1 14 GLU HA 1 17 ILE H 3.500 2.500 4.500 3.335 3.258 3.482 . 0 0 "[ . 1]" 1
40 1 14 GLU HA 1 18 ARG H 3.900 2.700 5.100 4.428 4.302 4.630 . 0 0 "[ . 1]" 1
41 1 14 GLU HA 1 14 GLU QB 2.400 . 3.100 2.390 2.383 2.403 . 0 0 "[ . 1]" 1
42 1 14 GLU QB 1 14 GLU QG 2.300 . 3.000 2.094 2.035 2.109 . 0 0 "[ . 1]" 1
43 1 14 GLU H 1 14 GLU QB 2.700 . 3.500 2.407 2.254 2.469 . 0 0 "[ . 1]" 1
44 1 14 GLU H 1 14 GLU QG 3.400 2.400 4.400 2.609 2.130 4.042 0.270 8 0 "[ . 1]" 1
45 1 14 GLU H 1 14 GLU HA 3.000 2.100 3.900 2.857 2.845 2.867 . 0 0 "[ . 1]" 1
46 1 14 GLU H 1 15 ASP HA 3.800 2.600 5.100 5.245 5.214 5.288 0.188 6 0 "[ . 1]" 1
47 1 14 GLU H 1 15 ASP H 3.000 2.100 3.900 2.602 2.569 2.681 . 0 0 "[ . 1]" 1
48 1 14 GLU H 1 17 ILE HB 4.500 3.200 5.800 5.596 5.306 5.760 . 0 0 "[ . 1]" 1
49 1 14 GLU H 1 18 ARG H 5.500 3.900 7.100 6.420 6.238 6.554 . 0 0 "[ . 1]" 1
50 1 15 ASP HA 1 15 ASP QB 2.900 . 3.800 2.380 2.192 2.424 . 0 0 "[ . 1]" 1
51 1 15 ASP H 1 15 ASP HA 2.800 . 3.600 2.845 2.833 2.862 . 0 0 "[ . 1]" 1
52 1 15 ASP HA 1 18 ARG H 3.700 2.700 4.700 3.477 3.266 3.734 . 0 0 "[ . 1]" 1
53 1 15 ASP HA 1 19 PHE H 4.000 2.800 5.200 4.350 4.093 4.540 . 0 0 "[ . 1]" 1
54 1 15 ASP H 1 15 ASP QB 2.600 . 3.400 2.399 2.254 2.542 . 0 0 "[ . 1]" 1
55 1 15 ASP H 1 15 ASP HB3 3.100 2.200 4.000 3.326 2.598 3.615 . 0 0 "[ . 1]" 1
56 1 15 ASP H 1 15 ASP HB2 2.700 . 3.500 2.566 2.401 3.605 0.105 6 0 "[ . 1]" 1
57 1 16 LEU HA 1 16 LEU QB 2.400 . 3.100 2.403 2.361 2.468 . 0 0 "[ . 1]" 1
58 1 16 LEU H 1 16 LEU HA 2.900 . 3.800 2.855 2.844 2.868 . 0 0 "[ . 1]" 1
59 1 16 LEU HA 1 19 PHE QD 3.900 2.600 5.200 4.366 3.831 4.564 . 0 0 "[ . 1]" 1
60 1 16 LEU H 1 16 LEU QB 2.500 . 3.300 2.289 2.193 2.499 . 0 0 "[ . 1]" 1
61 1 16 LEU HA 1 16 LEU HG 2.700 . 3.500 2.680 2.202 3.624 0.124 1 0 "[ . 1]" 1
62 1 16 LEU H 1 17 ILE H 2.900 . 3.800 2.686 2.630 2.728 . 0 0 "[ . 1]" 1
63 1 16 LEU H 1 19 PHE HB3 5.300 4.100 6.800 5.677 5.090 6.846 0.046 6 0 "[ . 1]" 1
64 1 17 ILE HA 1 18 ARG H 3.400 2.400 4.400 3.580 3.557 3.599 . 0 0 "[ . 1]" 1
65 1 17 ILE HA 1 19 PHE H 4.200 3.000 5.600 4.347 4.166 4.530 . 0 0 "[ . 1]" 1
66 1 17 ILE HA 1 20 TYR HB3 3.400 2.300 4.500 2.971 2.209 3.280 0.091 3 0 "[ . 1]" 1
67 1 17 ILE HA 1 20 TYR HB2 2.700 . 3.800 3.393 2.882 3.761 . 0 0 "[ . 1]" 1
68 1 17 ILE HA 1 20 TYR HD2 3.700 2.400 5.200 5.064 4.804 5.373 0.173 3 0 "[ . 1]" 1
69 1 17 ILE HA 1 20 TYR H 3.500 2.500 4.500 3.385 3.182 3.538 . 0 0 "[ . 1]" 1
70 1 17 ILE HA 1 21 ASN H 4.000 3.000 5.200 4.418 4.143 4.692 . 0 0 "[ . 1]" 1
71 1 17 ILE HA 1 17 ILE HB 2.800 . 3.600 3.030 3.017 3.037 . 0 0 "[ . 1]" 1
72 1 17 ILE HA 1 17 ILE MD 4.500 3.300 5.800 3.808 3.780 3.837 . 0 0 "[ . 1]" 1
73 1 17 ILE HB 1 17 ILE MD 2.600 . 3.800 2.279 2.157 2.385 . 0 0 "[ . 1]" 1
74 1 17 ILE H 1 17 ILE MD 3.900 2.900 5.100 3.514 3.438 3.587 . 0 0 "[ . 1]" 1
75 1 17 ILE HA 1 17 ILE QG 2.800 . 3.600 2.375 2.306 2.423 . 0 0 "[ . 1]" 1
76 1 17 ILE HB 1 17 ILE QG 2.800 . 3.600 2.398 2.376 2.422 . 0 0 "[ . 1]" 1
77 1 17 ILE H 1 17 ILE QG 3.200 2.200 4.400 2.130 1.966 2.374 0.234 9 0 "[ . 1]" 1
78 1 17 ILE QG 1 18 ARG H 4.200 2.900 5.500 4.024 3.928 4.158 . 0 0 "[ . 1]" 1
79 1 17 ILE HA 1 17 ILE MG 2.700 . 3.700 2.340 2.256 2.464 . 0 0 "[ . 1]" 1
80 1 17 ILE HB 1 17 ILE MG 2.300 . 3.000 2.128 2.111 2.150 . 0 0 "[ . 1]" 1
81 1 17 ILE H 1 17 ILE MG 4.200 2.900 5.500 3.766 3.733 3.781 . 0 0 "[ . 1]" 1
82 1 17 ILE MG 1 18 ARG HE 5.900 5.000 6.800 5.275 4.042 5.625 0.958 6 1 "[ .+ 1]" 1
83 1 17 ILE H 1 17 ILE HA 3.100 2.200 4.000 2.843 2.828 2.866 . 0 0 "[ . 1]" 1
84 1 17 ILE H 1 17 ILE HB 2.700 . 3.500 2.499 2.373 2.577 . 0 0 "[ . 1]" 1
85 1 17 ILE H 1 18 ARG H 3.100 2.200 4.000 2.815 2.659 2.911 . 0 0 "[ . 1]" 1
86 1 17 ILE H 1 19 PHE H 4.200 2.900 5.500 4.112 4.019 4.228 . 0 0 "[ . 1]" 1
87 1 18 ARG HA 1 18 ARG HE 4.800 3.200 6.400 3.261 3.098 3.481 0.102 5 0 "[ . 1]" 1
88 1 18 ARG HA 1 18 ARG HG2 2.900 . 3.900 2.833 2.245 3.777 . 0 0 "[ . 1]" 1
89 1 18 ARG H 1 18 ARG HA 2.700 . 3.500 2.839 2.819 2.860 . 0 0 "[ . 1]" 1
90 1 18 ARG HA 1 21 ASN HB3 2.900 . 3.800 3.249 2.231 3.866 0.066 1 0 "[ . 1]" 1
91 1 18 ARG HA 1 21 ASN H 3.900 2.800 5.000 3.300 3.066 3.556 . 0 0 "[ . 1]" 1
92 1 18 ARG HA 1 22 ASP H 4.200 3.100 5.600 4.267 3.889 4.672 . 0 0 "[ . 1]" 1
93 1 18 ARG HA 1 18 ARG QB 2.600 . 3.400 2.390 2.353 2.440 . 0 0 "[ . 1]" 1
94 1 18 ARG QB 1 18 ARG QD 2.800 . 3.600 2.341 2.117 2.769 . 0 0 "[ . 1]" 1
95 1 18 ARG H 1 18 ARG QB 2.500 . 3.300 2.317 2.257 2.484 . 0 0 "[ . 1]" 1
96 1 18 ARG HA 1 18 ARG QD 3.400 2.400 4.700 3.655 2.174 4.154 0.226 1 0 "[ . 1]" 1
97 1 18 ARG QD 1 18 ARG HE 3.100 2.200 4.000 2.455 2.238 2.535 . 0 0 "[ . 1]" 1
98 1 18 ARG H 1 18 ARG QD 4.200 2.800 5.600 4.520 4.036 4.902 . 0 0 "[ . 1]" 1
99 1 18 ARG H 1 18 ARG HE 3.800 2.800 5.100 4.704 3.635 5.172 0.072 4 0 "[ . 1]" 1
100 1 18 ARG HE 1 21 ASN HA 6.000 4.900 7.100 7.131 7.074 7.199 0.099 8 0 "[ . 1]" 1
101 1 18 ARG HE 1 21 ASN H 6.000 4.700 7.300 5.656 4.783 6.158 . 0 0 "[ . 1]" 1
102 1 18 ARG HA 1 18 ARG QG 3.100 2.200 4.000 2.350 2.204 2.846 . 0 0 "[ . 1]" 1
103 1 18 ARG H 1 18 ARG QG 3.000 . 4.500 3.497 2.225 4.038 . 0 0 "[ . 1]" 1
104 1 18 ARG QG 1 19 PHE H 4.600 3.600 5.600 3.918 3.548 4.228 0.052 1 0 "[ . 1]" 1
105 1 18 ARG H 1 19 PHE HB2 4.500 3.100 5.900 5.097 4.715 5.315 . 0 0 "[ . 1]" 1
106 1 18 ARG H 1 19 PHE H 3.000 2.100 3.900 2.733 2.690 2.779 . 0 0 "[ . 1]" 1
107 1 18 ARG H 1 21 ASN H 4.000 3.000 5.000 4.846 4.679 5.060 0.060 3 0 "[ . 1]" 1
108 1 19 PHE HA 1 19 PHE QB 2.800 . 3.600 2.382 2.328 2.463 . 0 0 "[ . 1]" 1
109 1 19 PHE HA 1 19 PHE QD 2.600 . 3.400 2.820 2.623 3.101 . 0 0 "[ . 1]" 1
110 1 19 PHE H 1 19 PHE HA 2.900 . 3.800 2.850 2.829 2.881 . 0 0 "[ . 1]" 1
111 1 19 PHE HA 1 20 TYR H 4.200 2.900 5.500 3.550 3.520 3.582 . 0 0 "[ . 1]" 1
112 1 19 PHE HA 1 22 ASP H 4.200 2.900 5.500 3.333 3.061 3.538 . 0 0 "[ . 1]" 1
113 1 19 PHE QB 1 19 PHE QD 2.600 . 3.400 2.155 2.145 2.182 . 0 0 "[ . 1]" 1
114 1 19 PHE QD 1 20 TYR H 3.500 2.400 4.600 3.419 2.820 4.218 . 0 0 "[ . 1]" 1
115 1 19 PHE QD 1 21 ASN H 4.300 3.000 5.600 5.319 4.900 5.520 . 0 0 "[ . 1]" 1
116 1 19 PHE QD 1 23 LEU HG 6.700 5.400 8.100 6.413 5.457 7.224 . 0 0 "[ . 1]" 1
117 1 19 PHE QD 1 22 ASP HB2 4.100 3.100 5.600 4.423 4.052 5.207 . 0 0 "[ . 1]" 1
118 1 19 PHE HB3 1 19 PHE QD 2.600 . 3.400 2.372 2.304 2.482 . 0 0 "[ . 1]" 1
119 1 19 PHE HB2 1 19 PHE QD 2.700 . 3.500 2.490 2.363 2.682 . 0 0 "[ . 1]" 1
120 1 19 PHE H 1 19 PHE QD 3.200 2.200 4.200 3.732 1.870 4.210 0.330 8 0 "[ . 1]" 1
121 1 19 PHE H 1 19 PHE HB3 2.800 . 3.600 2.750 2.412 3.588 . 0 0 "[ . 1]" 1
122 1 19 PHE H 1 19 PHE QB 2.800 . 3.600 2.276 2.250 2.297 . 0 0 "[ . 1]" 1
123 1 19 PHE H 1 20 TYR H 3.200 2.200 4.200 2.704 2.589 2.796 . 0 0 "[ . 1]" 1
124 1 19 PHE H 1 21 ASN HD22 4.600 3.200 6.000 5.697 5.191 6.057 0.057 7 0 "[ . 1]" 1
125 1 19 PHE H 1 21 ASN H 4.800 3.400 6.200 4.155 3.921 4.519 . 0 0 "[ . 1]" 1
126 1 20 TYR HA 1 23 LEU H 3.600 2.400 4.900 3.426 3.198 3.788 . 0 0 "[ . 1]" 1
127 1 20 TYR HB3 1 20 TYR QD 2.700 . 3.500 2.379 2.338 2.477 . 0 0 "[ . 1]" 1
128 1 20 TYR HB3 1 21 ASN H 3.000 . 4.000 2.613 2.515 2.833 . 0 0 "[ . 1]" 1
129 1 20 TYR HB2 1 20 TYR QD 2.700 . 3.500 2.448 2.332 2.498 . 0 0 "[ . 1]" 1
130 1 20 TYR H 1 20 TYR HB2 2.900 . 3.800 2.568 2.442 3.160 . 0 0 "[ . 1]" 1
131 1 20 TYR HB2 1 21 ASN H 3.900 3.000 4.800 3.859 3.798 3.911 . 0 0 "[ . 1]" 1
132 1 20 TYR HA 1 20 TYR QB 2.700 . 3.500 2.369 2.184 2.405 . 0 0 "[ . 1]" 1
133 1 20 TYR HD1 1 24 GLN HA 6.500 5.200 8.600 7.381 6.815 8.207 . 0 0 "[ . 1]" 1
134 1 20 TYR HD2 1 21 ASN HA 3.500 2.500 4.700 3.445 3.047 4.757 0.057 3 0 "[ . 1]" 1
135 1 20 TYR HD2 1 21 ASN HB3 4.300 3.000 5.700 4.645 3.925 5.788 0.088 3 0 "[ . 1]" 1
136 1 20 TYR HD2 1 21 ASN H 3.400 2.200 4.600 3.693 3.425 4.654 0.054 3 0 "[ . 1]" 1
137 1 20 TYR HA 1 20 TYR QD 2.800 . 3.600 2.801 2.658 3.292 . 0 0 "[ . 1]" 1
138 1 20 TYR H 1 20 TYR QE 5.400 3.800 7.000 6.180 5.729 6.239 . 0 0 "[ . 1]" 1
139 1 20 TYR H 1 20 TYR HA 3.300 2.300 4.300 2.842 2.820 2.854 . 0 0 "[ . 1]" 1
140 1 20 TYR H 1 20 TYR HB3 3.000 2.100 3.900 2.554 2.077 2.669 0.023 3 0 "[ . 1]" 1
141 1 20 TYR H 1 20 TYR QD 3.400 2.400 4.400 4.126 3.546 4.203 . 0 0 "[ . 1]" 1
142 1 21 ASN HA 1 21 ASN HB3 2.800 . 3.700 2.612 2.417 2.838 . 0 0 "[ . 1]" 1
143 1 21 ASN HA 1 21 ASN HB2 2.800 . 3.600 2.465 2.247 3.038 . 0 0 "[ . 1]" 1
144 1 21 ASN H 1 21 ASN HB3 2.900 . 3.800 2.540 2.071 3.607 . 0 0 "[ . 1]" 1
145 1 21 ASN H 1 21 ASN HB2 2.700 . 3.500 3.332 2.486 3.606 0.106 10 0 "[ . 1]" 1
146 1 21 ASN HB2 1 22 ASP H 3.100 2.200 4.000 3.666 2.417 4.060 0.060 9 0 "[ . 1]" 1
147 1 21 ASN H 1 21 ASN HD22 4.000 3.000 5.200 4.263 3.259 4.712 . 0 0 "[ . 1]" 1
148 1 21 ASN H 1 21 ASN HA 2.900 . 3.800 2.855 2.839 2.874 . 0 0 "[ . 1]" 1
149 1 21 ASN H 1 21 ASN HD21 3.900 2.700 5.100 3.548 2.671 4.120 0.029 7 0 "[ . 1]" 1
150 1 21 ASN H 1 22 ASP H 2.900 . 3.800 2.708 2.603 2.829 . 0 0 "[ . 1]" 1
151 1 22 ASP H 1 22 ASP HA 2.600 . 3.400 2.862 2.841 2.883 . 0 0 "[ . 1]" 1
152 1 22 ASP HA 1 23 LEU H 3.700 2.400 5.000 3.549 3.518 3.574 . 0 0 "[ . 1]" 1
153 1 22 ASP HA 1 25 GLN H 3.400 2.400 4.600 3.405 3.221 3.655 . 0 0 "[ . 1]" 1
154 1 22 ASP HA 1 26 TYR H 4.200 3.000 5.700 4.368 4.149 4.625 . 0 0 "[ . 1]" 1
155 1 22 ASP H 1 22 ASP HB3 3.000 2.100 3.900 3.526 2.732 3.626 . 0 0 "[ . 1]" 1
156 1 22 ASP HB3 1 23 LEU H 4.400 3.100 5.700 3.556 2.939 3.667 0.161 5 0 "[ . 1]" 1
157 1 22 ASP H 1 22 ASP HB2 2.600 . 3.400 2.463 2.445 2.494 . 0 0 "[ . 1]" 1
158 1 22 ASP HB2 1 23 LEU H 3.500 2.500 4.500 2.754 2.529 3.969 . 0 0 "[ . 1]" 1
159 1 22 ASP H 1 23 LEU QB 4.800 3.700 5.900 4.439 4.329 4.558 . 0 0 "[ . 1]" 1
160 1 22 ASP H 1 23 LEU H 3.300 2.300 4.300 2.658 2.564 2.773 . 0 0 "[ . 1]" 1
161 1 22 ASP H 1 25 GLN H 5.300 3.700 6.900 4.914 4.768 5.044 . 0 0 "[ . 1]" 1
162 1 23 LEU H 1 23 LEU HA 3.500 2.500 4.500 2.860 2.838 2.890 . 0 0 "[ . 1]" 1
163 1 23 LEU HA 1 24 GLN H 3.800 2.700 4.900 3.550 3.539 3.566 . 0 0 "[ . 1]" 1
164 1 23 LEU HA 1 26 TYR QD 3.900 2.600 5.600 3.938 2.739 4.717 . 0 0 "[ . 1]" 1
165 1 23 LEU HA 1 26 TYR H 3.200 2.200 4.200 3.211 2.828 3.298 . 0 0 "[ . 1]" 1
166 1 23 LEU HA 1 23 LEU QB 2.600 . 3.400 2.417 2.383 2.497 . 0 0 "[ . 1]" 1
167 1 23 LEU QB 1 24 GLN QB 5.200 4.300 6.100 4.066 3.934 4.641 0.366 7 0 "[ . 1]" 1
168 1 23 LEU QB 1 23 LEU QD 3.100 2.100 4.200 1.883 1.850 2.032 0.250 8 0 "[ . 1]" 1
169 1 23 LEU H 1 23 LEU QD 4.500 3.200 6.000 3.467 2.198 3.756 1.002 6 1 "[ .+ 1]" 1
170 1 23 LEU H 1 23 LEU HG 4.500 3.000 6.000 4.260 2.928 4.494 0.072 8 0 "[ . 1]" 1
171 1 23 LEU HG 1 24 GLN H 3.900 2.700 5.100 4.165 3.791 5.212 0.112 6 0 "[ . 1]" 1
172 1 23 LEU HG 1 26 TYR QD 4.500 3.200 5.800 4.059 2.530 5.107 0.670 5 1 "[ + 1]" 1
173 1 23 LEU H 1 23 LEU QB 2.900 . 3.800 2.254 2.159 2.287 . 0 0 "[ . 1]" 1
174 1 23 LEU H 1 24 GLN H 3.400 2.400 4.400 2.659 2.552 2.760 . 0 0 "[ . 1]" 1
175 1 23 LEU H 1 26 TYR H 4.700 3.300 6.100 4.720 4.543 4.852 . 0 0 "[ . 1]" 1
176 1 24 GLN HA 1 24 GLN QG 3.100 2.200 4.000 2.336 2.275 2.379 . 0 0 "[ . 1]" 1
177 1 24 GLN H 1 24 GLN HA 3.300 2.300 4.300 2.846 2.831 2.863 . 0 0 "[ . 1]" 1
178 1 24 GLN HA 1 25 GLN H 3.800 2.600 5.000 3.562 3.538 3.581 . 0 0 "[ . 1]" 1
179 1 24 GLN HA 1 26 TYR H 4.600 3.200 6.000 4.317 4.225 4.472 . 0 0 "[ . 1]" 1
180 1 24 GLN HA 1 28 ASN HD21 5.200 3.600 6.800 5.752 3.929 6.886 0.086 7 0 "[ . 1]" 1
181 1 24 GLN HA 1 28 ASN H 4.400 3.100 5.700 3.850 3.278 4.454 . 0 0 "[ . 1]" 1
182 1 24 GLN HA 1 24 GLN HB3 3.000 2.100 3.900 2.981 2.516 3.035 . 0 0 "[ . 1]" 1
183 1 24 GLN H 1 24 GLN HB3 2.900 . 3.800 2.767 2.644 3.653 . 0 0 "[ . 1]" 1
184 1 24 GLN HA 1 24 GLN HB2 3.100 2.200 4.000 2.583 2.510 3.039 . 0 0 "[ . 1]" 1
185 1 24 GLN H 1 24 GLN HB2 2.900 . 3.800 2.451 2.398 2.542 . 0 0 "[ . 1]" 1
186 1 24 GLN QG 1 28 ASN HD21 4.900 3.700 6.400 4.439 3.236 5.416 0.464 1 0 "[ . 1]" 1
187 1 24 GLN H 1 24 GLN QG 3.400 2.400 4.400 3.788 2.169 3.972 0.231 6 0 "[ . 1]" 1
188 1 24 GLN H 1 25 GLN H 3.300 2.300 4.300 2.732 2.643 2.795 . 0 0 "[ . 1]" 1
189 1 25 GLN HA 1 26 TYR H 3.200 2.200 4.200 3.535 3.509 3.553 . 0 0 "[ . 1]" 1
190 1 25 GLN HA 1 28 ASN HB2 3.000 . 4.500 3.185 2.529 3.769 . 0 0 "[ . 1]" 1
191 1 25 GLN HA 1 28 ASN HD21 5.400 3.800 7.300 4.101 3.789 5.170 0.011 5 0 "[ . 1]" 1
192 1 25 GLN HA 1 28 ASN H 3.300 2.300 4.300 3.565 3.244 3.758 . 0 0 "[ . 1]" 1
193 1 25 GLN HA 1 25 GLN QB 2.500 . 3.300 2.395 2.374 2.423 . 0 0 "[ . 1]" 1
194 1 25 GLN H 1 25 GLN QB 2.400 . 3.100 2.325 2.252 2.487 . 0 0 "[ . 1]" 1
195 1 25 GLN H 1 25 GLN QG 4.000 2.800 5.300 3.446 2.071 4.073 0.729 1 3 "[+ .- *]" 1
196 1 25 GLN QG 1 26 TYR H 3.700 2.600 4.800 3.836 3.576 4.086 . 0 0 "[ . 1]" 1
197 1 25 GLN QG 1 28 ASN HD21 5.000 3.300 7.100 5.330 4.437 6.147 . 0 0 "[ . 1]" 1
198 1 25 GLN H 1 25 GLN HA 2.900 . 3.800 2.867 2.846 2.899 . 0 0 "[ . 1]" 1
199 1 25 GLN H 1 26 TYR H 3.000 2.100 3.900 2.625 2.525 2.710 . 0 0 "[ . 1]" 1
200 1 25 GLN H 1 27 LEU H 4.700 3.300 6.100 4.424 4.291 4.571 . 0 0 "[ . 1]" 1
201 1 26 TYR HA 1 26 TYR QD 2.700 . 4.000 2.613 2.157 3.068 . 0 0 "[ . 1]" 1
202 1 26 TYR HA 1 26 TYR QE 5.300 4.100 6.500 4.587 4.522 4.686 . 0 0 "[ . 1]" 1
203 1 26 TYR H 1 26 TYR HA 2.900 . 3.800 2.843 2.810 2.884 . 0 0 "[ . 1]" 1
204 1 26 TYR HA 1 27 LEU H 4.300 3.000 5.600 3.574 3.554 3.589 . 0 0 "[ . 1]" 1
205 1 26 TYR HA 1 28 ASN H 4.300 3.000 5.600 4.673 4.441 4.816 . 0 0 "[ . 1]" 1
206 1 26 TYR HA 1 26 TYR QB 2.900 . 3.800 2.321 2.255 2.363 . 0 0 "[ . 1]" 1
207 1 26 TYR QB 1 26 TYR QD 2.300 . 3.000 2.180 2.135 2.272 . 0 0 "[ . 1]" 1
208 1 26 TYR H 1 26 TYR QB 2.400 . 3.100 2.230 2.135 2.267 . 0 0 "[ . 1]" 1
209 1 26 TYR QB 1 27 LEU H 2.900 . 3.800 2.380 2.285 2.510 . 0 0 "[ . 1]" 1
210 1 26 TYR QD 1 27 LEU QB 5.000 4.200 5.700 4.200 3.760 4.686 0.440 9 0 "[ . 1]" 1
211 1 26 TYR QD 1 27 LEU QD 4.000 2.800 5.500 2.661 2.143 3.250 0.657 7 3 "[ * . + -1]" 1
212 1 26 TYR QD 1 27 LEU HG 3.500 2.300 4.700 2.558 2.274 3.065 0.026 4 0 "[ . 1]" 1
213 1 26 TYR QD 1 27 LEU H 3.300 2.300 4.300 3.149 2.736 3.566 . 0 0 "[ . 1]" 1
214 1 26 TYR QD 1 27 LEU HA 3.500 2.400 4.600 3.253 2.576 3.861 . 0 0 "[ . 1]" 1
215 1 26 TYR QE 1 27 LEU HA 4.200 3.000 5.400 4.126 3.825 4.404 . 0 0 "[ . 1]" 1
216 1 26 TYR QE 1 27 LEU QB 5.500 4.400 7.000 5.374 5.192 5.639 . 0 0 "[ . 1]" 1
217 1 26 TYR H 1 26 TYR QE 5.100 3.600 6.900 6.194 6.105 6.227 . 0 0 "[ . 1]" 1
218 1 26 TYR H 1 26 TYR HB3 2.700 . 3.500 2.417 2.202 2.524 . 0 0 "[ . 1]" 1
219 1 26 TYR H 1 26 TYR QD 3.300 2.300 4.300 4.165 4.109 4.188 . 0 0 "[ . 1]" 1
220 1 26 TYR H 1 27 LEU HA 4.900 3.400 6.400 5.433 5.360 5.479 . 0 0 "[ . 1]" 1
221 1 26 TYR H 1 27 LEU QB 5.000 3.900 6.100 4.736 4.617 4.866 . 0 0 "[ . 1]" 1
222 1 26 TYR H 1 27 LEU QD 6.000 4.700 7.300 4.981 4.856 5.035 . 0 0 "[ . 1]" 1
223 1 26 TYR H 1 27 LEU HG 4.800 3.400 6.200 4.809 4.680 4.985 . 0 0 "[ . 1]" 1
224 1 26 TYR H 1 27 LEU H 3.100 2.200 4.000 2.821 2.727 2.873 . 0 0 "[ . 1]" 1
225 1 26 TYR H 1 29 VAL MG1 5.000 3.900 6.300 4.824 4.414 5.349 . 0 0 "[ . 1]" 1
226 1 27 LEU HA 1 28 ASN HA 4.300 3.600 5.000 4.807 4.744 4.848 . 0 0 "[ . 1]" 1
227 1 27 LEU HA 1 28 ASN H 3.700 2.600 4.800 3.561 3.533 3.601 . 0 0 "[ . 1]" 1
228 1 27 LEU HA 1 30 VAL H 4.900 3.400 6.400 3.397 3.332 3.578 0.068 5 0 "[ . 1]" 1
229 1 27 LEU HA 1 27 LEU QB 3.000 2.300 3.900 2.412 2.378 2.447 . 0 0 "[ . 1]" 1
230 1 27 LEU H 1 27 LEU QB 2.900 . 3.600 2.332 2.252 2.406 . 0 0 "[ . 1]" 1
231 1 27 LEU QB 1 28 ASN H 3.100 2.200 4.000 2.586 2.446 2.662 . 0 0 "[ . 1]" 1
232 1 27 LEU HA 1 27 LEU QD . 3.000 3.500 2.060 1.977 2.128 1.023 7 10 [**-***+***] 1
233 1 27 LEU QB 1 27 LEU QD 3.300 2.600 3.700 1.890 1.860 1.914 0.740 8 10 [****-**+**] 1
234 1 27 LEU H 1 27 LEU QD 3.800 2.800 4.800 3.157 3.117 3.199 . 0 0 "[ . 1]" 1
235 1 27 LEU QD 1 28 ASN H 5.000 3.900 6.100 4.087 3.981 4.124 . 0 0 "[ . 1]" 1
236 1 27 LEU HA 1 27 LEU HG 2.900 . 3.800 2.829 2.627 2.971 . 0 0 "[ . 1]" 1
237 1 27 LEU QB 1 27 LEU HG 2.400 2.200 3.100 2.395 2.357 2.439 . 0 0 "[ . 1]" 1
238 1 27 LEU H 1 27 LEU HG 3.200 2.300 4.100 2.361 2.281 2.479 0.019 8 0 "[ . 1]" 1
239 1 27 LEU HG 1 28 ASN H 4.000 3.000 5.000 4.413 4.315 4.542 . 0 0 "[ . 1]" 1
240 1 27 LEU H 1 27 LEU HA 3.200 2.200 4.200 2.883 2.845 2.911 . 0 0 "[ . 1]" 1
241 1 27 LEU H 1 28 ASN H 3.200 2.200 4.200 2.632 2.515 2.833 . 0 0 "[ . 1]" 1
242 1 27 LEU H 1 29 VAL H 4.700 3.300 6.100 4.200 3.899 4.340 . 0 0 "[ . 1]" 1
243 1 27 LEU H 1 30 VAL HA 4.900 3.900 5.900 5.832 5.688 5.944 0.044 5 0 "[ . 1]" 1
244 1 28 ASN HA 1 28 ASN QB 2.200 . 2.900 2.395 2.369 2.414 . 0 0 "[ . 1]" 1
245 1 28 ASN HA 1 28 ASN HD21 3.400 2.400 4.400 3.393 2.363 4.202 0.037 3 0 "[ . 1]" 1
246 1 28 ASN H 1 28 ASN HA 2.800 . 3.600 2.860 2.836 2.895 . 0 0 "[ . 1]" 1
247 1 28 ASN HA 1 29 VAL H 3.200 2.200 4.200 3.560 3.502 3.583 . 0 0 "[ . 1]" 1
248 1 28 ASN QB 1 28 ASN HD21 2.800 . 3.600 2.472 2.206 2.911 . 0 0 "[ . 1]" 1
249 1 28 ASN H 1 28 ASN QB 2.500 . 3.300 2.327 2.248 2.476 . 0 0 "[ . 1]" 1
250 1 28 ASN QB 1 29 VAL HA 4.000 2.900 5.100 4.055 3.924 4.174 . 0 0 "[ . 1]" 1
251 1 28 ASN HD21 1 29 VAL MG2 6.500 5.200 8.000 5.228 4.766 6.586 0.434 7 0 "[ . 1]" 1
252 1 28 ASN HD21 1 30 VAL MG2 5.500 3.900 7.100 5.439 4.774 5.751 . 0 0 "[ . 1]" 1
253 1 28 ASN H 1 28 ASN HB3 2.600 . 3.600 3.045 2.630 3.622 0.022 1 0 "[ . 1]" 1
254 1 28 ASN H 1 29 VAL HA 4.200 2.900 5.500 5.363 5.184 5.450 . 0 0 "[ . 1]" 1
255 1 28 ASN H 1 29 VAL MG2 4.000 2.900 5.100 3.902 3.754 4.127 . 0 0 "[ . 1]" 1
256 1 28 ASN H 1 29 VAL H 3.000 2.100 3.900 2.718 2.483 2.837 . 0 0 "[ . 1]" 1
257 1 29 VAL H 1 29 VAL HA 2.900 . 3.800 2.895 2.866 2.911 . 0 0 "[ . 1]" 1
258 1 29 VAL HA 1 29 VAL HB 2.800 . 3.600 2.573 2.424 3.030 . 0 0 "[ . 1]" 1
259 1 29 VAL HB 1 29 VAL MG1 2.400 . 3.100 2.134 2.112 2.148 . 0 0 "[ . 1]" 1
260 1 29 VAL H 1 29 VAL HB 2.700 . 3.500 3.363 2.361 3.617 0.117 9 0 "[ . 1]" 1
261 1 29 VAL H 1 29 VAL MG2 2.900 . 4.200 2.005 1.758 2.335 0.142 7 0 "[ . 1]" 1
262 1 29 VAL HA 1 29 VAL QG 2.300 . 3.000 2.275 2.089 2.393 . 0 0 "[ . 1]" 1
263 1 29 VAL H 1 30 VAL HB 3.900 2.600 5.200 5.266 5.204 5.353 0.153 5 0 "[ . 1]" 1
264 1 29 VAL H 1 30 VAL H 3.300 2.300 4.300 2.474 2.402 2.598 . 0 0 "[ . 1]" 1
265 1 2 PHE HA 1 26 TYR QD 4.500 3.100 5.900 3.913 3.097 5.403 0.003 6 0 "[ . 1]" 1
266 1 2 PHE HA 1 26 TYR QE 3.600 2.400 4.800 3.731 2.683 4.805 0.005 3 0 "[ . 1]" 1
267 1 2 PHE HA 1 2 PHE HB3 3.200 2.200 4.200 2.590 2.557 2.653 . 0 0 "[ . 1]" 1
268 1 2 PHE HA 1 2 PHE HB2 3.400 2.400 4.400 2.423 2.341 3.000 0.059 1 0 "[ . 1]" 1
269 1 2 PHE HA 1 2 PHE QD 3.300 2.300 4.300 3.539 2.459 3.687 . 0 0 "[ . 1]" 1
270 1 2 PHE H 1 2 PHE HA 3.300 2.300 4.300 2.933 2.797 2.989 . 0 0 "[ . 1]" 1
271 1 2 PHE HA 1 3 PRO QD 2.700 . 3.500 1.973 1.952 1.999 0.048 6 0 "[ . 1]" 1
272 1 2 PHE HB3 1 3 PRO QD 3.700 2.800 4.700 3.926 2.510 4.193 0.290 3 0 "[ . 1]" 1
273 1 2 PHE HB2 1 2 PHE QD 3.000 2.100 3.900 2.316 2.289 2.355 . 0 0 "[ . 1]" 1
274 1 2 PHE HB2 1 3 PRO QD 3.200 2.500 4.400 3.394 2.550 3.856 . 0 0 "[ . 1]" 1
275 1 2 PHE H 1 2 PHE QB 3.000 2.100 3.900 2.682 2.294 2.938 . 0 0 "[ . 1]" 1
276 1 2 PHE H 1 2 PHE QD 4.400 3.100 5.700 1.974 1.606 2.779 1.494 10 9 "[** ***-**+]" 1
277 1 2 PHE QD 1 3 PRO QB 5.200 3.500 6.900 5.455 4.501 5.771 . 0 0 "[ . 1]" 1
278 1 2 PHE QD 1 3 PRO QD 3.700 2.600 5.200 3.987 2.143 4.417 0.457 3 0 "[ . 1]" 1
279 1 2 PHE H 1 2 PHE QE 3.800 2.700 4.900 4.066 3.832 4.621 . 0 0 "[ . 1]" 1
280 1 2 PHE H 1 26 TYR QD 5.000 4.000 6.200 5.742 4.205 6.051 . 0 0 "[ . 1]" 1
281 1 2 PHE H 1 2 PHE HB3 3.200 2.200 4.200 2.876 2.332 3.588 . 0 0 "[ . 1]" 1
282 1 2 PHE H 1 2 PHE HB2 3.500 2.500 4.500 3.654 2.321 3.932 0.179 3 0 "[ . 1]" 1
283 1 2 PHE H 1 3 PRO QD 4.500 3.600 5.900 3.925 3.328 4.459 0.272 9 0 "[ . 1]" 1
284 1 30 VAL HA 1 30 VAL HB 2.500 . 3.300 3.028 3.024 3.030 . 0 0 "[ . 1]" 1
285 1 30 VAL H 1 30 VAL HB 2.800 . 3.700 3.478 3.426 3.567 . 0 0 "[ . 1]" 1
286 1 30 VAL H 1 30 VAL MG2 2.700 . 3.500 2.682 2.519 2.809 . 0 0 "[ . 1]" 1
287 1 30 VAL HA 1 30 VAL QG 2.500 . 3.300 2.054 2.010 2.121 . 0 0 "[ . 1]" 1
288 1 30 VAL H 1 30 VAL HA 2.800 . 3.600 2.346 2.338 2.351 . 0 0 "[ . 1]" 1
289 1 3 PRO HB3 1 3 PRO QD 3.300 2.300 3.900 3.422 3.363 3.490 . 0 0 "[ . 1]" 1
290 1 3 PRO HB2 1 3 PRO QD 3.100 2.200 4.000 3.321 3.122 3.397 . 0 0 "[ . 1]" 1
291 1 3 PRO QD 1 26 TYR QE 4.200 3.100 5.300 3.803 3.005 4.601 0.095 9 0 "[ . 1]" 1
292 1 3 PRO QD 1 3 PRO QG 3.100 2.200 4.000 1.945 1.940 1.952 0.260 7 0 "[ . 1]" 1
293 1 4 PRO HB3 1 22 ASP H 4.000 2.900 5.100 5.124 5.038 5.191 0.091 6 0 "[ . 1]" 1
294 1 4 PRO QB 1 19 PHE QD 3.700 2.700 4.900 2.795 2.175 3.556 0.525 3 1 "[ + . 1]" 1
295 1 4 PRO QB 1 23 LEU QD 5.700 4.500 7.400 4.031 1.983 5.029 2.517 6 3 "[ .+ * -]" 1
296 1 4 PRO QB 1 5 THR H 3.300 2.300 4.300 3.160 2.975 3.353 . 0 0 "[ . 1]" 1
297 1 4 PRO QG 1 23 LEU H 4.000 2.800 5.400 3.797 3.302 4.371 . 0 0 "[ . 1]" 1
298 1 4 PRO HA 1 4 PRO QG 3.700 2.600 4.800 3.352 3.317 3.404 . 0 0 "[ . 1]" 1
299 1 4 PRO QB 1 4 PRO QG 1.900 . 2.500 1.917 1.914 1.921 . 0 0 "[ . 1]" 1
300 1 5 THR HA 1 5 THR HB 2.400 . 3.100 2.678 2.300 3.033 . 0 0 "[ . 1]" 1
301 1 5 THR H 1 5 THR HA 2.400 . 3.100 2.990 2.975 2.994 . 0 0 "[ . 1]" 1
302 1 5 THR H 1 5 THR HB 2.700 . 3.700 3.030 2.472 3.481 . 0 0 "[ . 1]" 1
303 1 5 THR HA 1 5 THR HG1 3.400 2.400 4.400 3.127 2.409 3.911 . 0 0 "[ . 1]" 1
304 1 5 THR HB 1 5 THR HG1 2.400 . 3.100 2.513 2.084 2.822 . 0 0 "[ . 1]" 1
305 1 5 THR H 1 5 THR HG1 3.300 2.300 4.300 3.697 2.648 4.224 . 0 0 "[ . 1]" 1
306 1 5 THR MG 1 6 PRO HA 4.700 3.200 6.200 4.610 4.204 5.257 . 0 0 "[ . 1]" 1
307 1 5 THR H 1 19 PHE QD 3.900 2.700 5.100 3.886 2.900 4.497 . 0 0 "[ . 1]" 1
308 1 5 THR H 1 6 PRO QD 3.900 2.700 5.100 3.892 3.251 4.382 . 0 0 "[ . 1]" 1
309 1 6 PRO HA 1 19 PHE QD 3.400 2.400 4.900 3.217 2.472 3.927 . 0 0 "[ . 1]" 1
310 1 6 PRO HA 1 6 PRO HD3 2.400 . 3.400 3.463 3.427 3.487 0.087 8 0 "[ . 1]" 1
311 1 6 PRO HA 1 6 PRO QG 2.900 . 3.800 3.380 3.374 3.387 . 0 0 "[ . 1]" 1
312 1 7 PRO HA 1 11 ALA MB 4.300 3.000 5.600 3.949 3.469 4.599 . 0 0 "[ . 1]" 1
313 1 7 PRO HA 1 7 PRO QD 3.900 2.700 5.100 3.454 3.335 3.501 . 0 0 "[ . 1]" 1
314 1 7 PRO QB 1 11 ALA MB 2.700 . 3.500 2.051 1.918 2.182 . 0 0 "[ . 1]" 1
315 1 7 PRO QB 1 15 ASP QB 4.000 2.800 5.500 3.186 2.077 4.390 0.723 5 2 "[ + -1]" 1
316 1 7 PRO HA 1 7 PRO QB 2.800 . 3.600 2.180 2.176 2.184 . 0 0 "[ . 1]" 1
317 1 7 PRO QB 1 7 PRO QD 3.000 2.200 3.800 2.965 2.893 3.017 . 0 0 "[ . 1]" 1
318 1 7 PRO QB 1 7 PRO QG 2.000 . 2.600 1.920 1.913 1.931 . 0 0 "[ . 1]" 1
319 1 7 PRO HA 1 7 PRO HG2 3.100 2.200 4.000 4.051 4.016 4.070 0.070 1 0 "[ . 1]" 1
320 1 7 PRO QG 1 11 ALA MB 3.800 3.100 4.800 2.906 2.024 3.494 1.076 4 4 "[ *+. *- 1]" 1
321 1 7 PRO QG 1 15 ASP QB 4.100 2.800 5.600 2.652 2.241 3.919 0.559 1 3 "[+ .*- 1]" 1
322 1 7 PRO QD 1 7 PRO QG 2.800 . 3.600 1.954 1.936 1.971 0.064 6 0 "[ . 1]" 1
323 1 8 GLY HA3 1 9 GLU H 2.500 . 3.300 2.741 2.648 3.013 . 0 0 "[ . 1]" 1
324 1 8 GLY HA2 1 10 GLU H 3.600 2.400 4.800 4.446 4.300 4.667 . 0 0 "[ . 1]" 1
325 1 8 GLY HA2 1 9 GLU H 2.800 . 3.600 2.515 2.323 2.569 . 0 0 "[ . 1]" 1
326 1 8 GLY H 1 8 GLY QA 2.600 . 3.400 2.374 2.257 2.535 . 0 0 "[ . 1]" 1
327 1 8 GLY QA 1 9 GLU H 3.100 2.200 4.000 2.317 2.250 2.337 . 0 0 "[ . 1]" 1
328 1 8 GLY H 1 11 ALA MB 3.200 2.200 4.200 2.440 1.880 2.875 0.320 5 0 "[ . 1]" 1
329 1 9 GLU HA 1 10 GLU H 2.700 . 3.500 3.536 3.516 3.562 0.062 5 0 "[ . 1]" 1
330 1 9 GLU HA 1 9 GLU QB 3.000 2.100 3.900 2.386 2.375 2.395 . 0 0 "[ . 1]" 1
331 1 9 GLU HA 1 9 GLU QG 2.600 . 3.400 2.453 2.278 2.882 . 0 0 "[ . 1]" 1
332 1 9 GLU QB 1 9 GLU QG 2.300 . 3.000 2.085 2.027 2.108 . 0 0 "[ . 1]" 1
333 1 9 GLU H 1 10 GLU H 3.200 2.200 4.200 2.673 2.612 2.809 . 0 0 "[ . 1]" 1
334 1 9 GLU H 1 9 GLU HA 3.100 2.200 4.000 2.862 2.832 2.872 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 26
_Distance_constraint_stats_list.Viol_count 28
_Distance_constraint_stats_list.Viol_total 10.384
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0140
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0371
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 13 VAL 0.268 0.073 9 0 "[ . 1]"
1 14 GLU 0.252 0.050 6 0 "[ . 1]"
1 15 ASP 0.017 0.017 4 0 "[ . 1]"
1 16 LEU 0.000 0.000 . 0 "[ . 1]"
1 17 ILE 0.310 0.073 9 0 "[ . 1]"
1 18 ARG 0.285 0.050 6 0 "[ . 1]"
1 19 PHE 0.017 0.017 4 0 "[ . 1]"
1 20 TYR 0.029 0.029 5 0 "[ . 1]"
1 21 ASN 0.382 0.109 6 0 "[ . 1]"
1 22 ASP 0.048 0.033 8 0 "[ . 1]"
1 23 LEU 0.042 0.042 1 0 "[ . 1]"
1 24 GLN 0.029 0.029 5 0 "[ . 1]"
1 25 GLN 0.340 0.109 6 0 "[ . 1]"
1 26 TYR 0.015 0.015 4 0 "[ . 1]"
1 27 LEU 0.042 0.042 1 0 "[ . 1]"
1 28 ASN 0.000 0.000 . 0 "[ . 1]"
1 29 VAL 0.000 0.000 . 0 "[ . 1]"
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 13 VAL O 1 17 ILE N 2.850 2.400 3.300 3.167 2.918 3.310 0.010 9 0 "[ . 1]" 2
2 1 13 VAL O 1 17 ILE H 1.800 . 2.300 2.248 2.010 2.373 0.073 9 0 "[ . 1]" 2
3 1 14 GLU O 1 18 ARG N 2.850 2.400 3.300 3.207 2.982 3.318 0.018 10 0 "[ . 1]" 2
4 1 14 GLU O 1 18 ARG H 1.800 . 2.300 2.250 2.045 2.350 0.050 6 0 "[ . 1]" 2
5 1 15 ASP O 1 19 PHE N 2.850 2.400 3.300 3.079 2.841 3.232 . 0 0 "[ . 1]" 2
6 1 15 ASP O 1 19 PHE H 1.800 . 2.300 2.154 1.915 2.317 0.017 4 0 "[ . 1]" 2
7 1 16 LEU O 1 20 TYR N 2.850 2.400 3.300 2.986 2.718 3.175 . 0 0 "[ . 1]" 2
8 1 16 LEU O 1 20 TYR H 1.800 . 2.300 2.073 1.806 2.280 . 0 0 "[ . 1]" 2
9 1 17 ILE O 1 21 ASN N 2.850 2.400 3.300 3.084 2.846 3.219 . 0 0 "[ . 1]" 2
10 1 17 ILE O 1 21 ASN H 1.800 . 2.300 2.168 1.895 2.330 0.030 2 0 "[ . 1]" 2
11 1 18 ARG O 1 22 ASP N 2.850 2.400 3.300 2.988 2.703 3.247 . 0 0 "[ . 1]" 2
12 1 18 ARG O 1 22 ASP H 1.800 . 2.300 2.062 1.770 2.333 0.033 8 0 "[ . 1]" 2
13 1 19 PHE O 1 23 LEU N 2.850 2.400 3.300 2.927 2.613 3.203 . 0 0 "[ . 1]" 2
14 1 19 PHE O 1 23 LEU H 1.800 . 2.300 1.999 1.664 2.273 . 0 0 "[ . 1]" 2
15 1 20 TYR O 1 24 GLN N 2.850 2.400 3.300 3.018 2.851 3.229 . 0 0 "[ . 1]" 2
16 1 20 TYR O 1 24 GLN H 1.800 . 2.300 2.113 1.952 2.329 0.029 5 0 "[ . 1]" 2
17 1 21 ASN O 1 25 GLN N 2.850 2.400 3.300 3.204 3.001 3.318 0.018 6 0 "[ . 1]" 2
18 1 21 ASN O 1 25 GLN H 1.800 . 2.300 2.280 2.033 2.409 0.109 6 0 "[ . 1]" 2
19 1 22 ASP O 1 26 TYR N 2.850 2.400 3.300 3.022 2.875 3.212 . 0 0 "[ . 1]" 2
20 1 22 ASP O 1 26 TYR H 1.800 . 2.300 2.124 1.982 2.315 0.015 4 0 "[ . 1]" 2
21 1 23 LEU O 1 27 LEU N 2.850 2.400 3.300 2.980 2.561 3.278 . 0 0 "[ . 1]" 2
22 1 23 LEU O 1 27 LEU H 1.800 . 2.300 2.023 1.584 2.342 0.042 1 0 "[ . 1]" 2
23 1 24 GLN O 1 28 ASN N 2.850 2.400 3.300 2.827 2.469 3.209 . 0 0 "[ . 1]" 2
24 1 24 GLN O 1 28 ASN H 1.800 . 2.300 1.907 1.574 2.232 . 0 0 "[ . 1]" 2
25 1 25 GLN O 1 29 VAL N 2.850 2.400 3.300 2.841 2.416 3.085 . 0 0 "[ . 1]" 2
26 1 25 GLN O 1 29 VAL H 1.800 . 2.300 1.922 1.541 2.168 . 0 0 "[ . 1]" 2
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