NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
387680 |
1mmc   |
6647 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mmc
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 197
_Distance_constraint_stats_list.Viol_count 1015
_Distance_constraint_stats_list.Viol_total 2090.357
_Distance_constraint_stats_list.Viol_max 0.317
_Distance_constraint_stats_list.Viol_rms 0.0468
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0157
_Distance_constraint_stats_list.Viol_average_violations_only 0.0792
_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 VAL 0.607 0.109 23 0 "[ . 1 . 2 . ]"
1 2 GLY 1.060 0.132 7 0 "[ . 1 . 2 . ]"
1 3 GLU 3.091 0.217 11 0 "[ . 1 . 2 . ]"
1 4 CYS 7.242 0.243 13 0 "[ . 1 . 2 . ]"
1 5 VAL 4.133 0.243 13 0 "[ . 1 . 2 . ]"
1 6 ARG 0.015 0.006 11 0 "[ . 1 . 2 . ]"
1 7 GLY 1.278 0.107 20 0 "[ . 1 . 2 . ]"
1 8 ARG 9.162 0.194 24 0 "[ . 1 . 2 . ]"
1 9 CYS 5.988 0.177 17 0 "[ . 1 . 2 . ]"
1 10 PRO 1.591 0.086 22 0 "[ . 1 . 2 . ]"
1 11 SER 4.043 0.169 11 0 "[ . 1 . 2 . ]"
1 12 GLY 4.115 0.169 11 0 "[ . 1 . 2 . ]"
1 13 MET 3.038 0.102 6 0 "[ . 1 . 2 . ]"
1 14 CYS 8.222 0.317 18 0 "[ . 1 . 2 . ]"
1 15 CYS 0.345 0.072 16 0 "[ . 1 . 2 . ]"
1 16 SER 3.601 0.212 10 0 "[ . 1 . 2 . ]"
1 17 GLN 0.164 0.036 21 0 "[ . 1 . 2 . ]"
1 18 PHE 13.785 0.315 23 0 "[ . 1 . 2 . ]"
1 19 GLY 5.602 0.207 8 0 "[ . 1 . 2 . ]"
1 20 TYR 6.656 0.301 26 0 "[ . 1 . 2 . ]"
1 21 CYS 0.728 0.074 7 0 "[ . 1 . 2 . ]"
1 22 GLY 6.296 0.198 21 0 "[ . 1 . 2 . ]"
1 23 LYS 3.295 0.126 5 0 "[ . 1 . 2 . ]"
1 24 GLY 1.022 0.056 26 0 "[ . 1 . 2 . ]"
1 25 PRO 0.547 0.056 26 0 "[ . 1 . 2 . ]"
1 26 LYS 0.318 0.034 2 0 "[ . 1 . 2 . ]"
1 27 TYR 13.843 0.301 26 0 "[ . 1 . 2 . ]"
1 28 CYS 4.927 0.290 14 0 "[ . 1 . 2 . ]"
1 29 GLY 3.601 0.180 19 0 "[ . 1 . 2 . ]"
1 30 ARG 0.961 0.180 19 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 VAL HA 1 1 VAL HB . . 2.860 2.486 2.325 2.969 0.109 23 0 "[ . 1 . 2 . ]" 1
2 1 1 VAL HA 1 2 GLY H . . 2.610 2.494 2.292 2.660 0.050 22 0 "[ . 1 . 2 . ]" 1
3 1 1 VAL HB 1 2 GLY H . . 3.820 2.819 2.143 3.881 0.061 18 0 "[ . 1 . 2 . ]" 1
4 1 1 VAL QG 1 2 GLY H . . 5.930 2.885 1.997 3.338 . 0 0 "[ . 1 . 2 . ]" 1
5 1 1 VAL QG 1 20 TYR CG . . 7.000 4.131 2.626 5.133 . 0 0 "[ . 1 . 2 . ]" 1
6 1 1 VAL QG 1 27 TYR CZ . . 7.000 4.282 2.987 5.162 . 0 0 "[ . 1 . 2 . ]" 1
7 1 2 GLY H 1 3 GLU H . . 2.940 2.860 2.332 3.072 0.132 7 0 "[ . 1 . 2 . ]" 1
8 1 3 GLU H 1 4 CYS H . . 4.100 4.079 3.549 4.317 0.217 11 0 "[ . 1 . 2 . ]" 1
9 1 3 GLU HA 1 3 GLU QG . . 3.700 3.061 2.244 3.402 . 0 0 "[ . 1 . 2 . ]" 1
10 1 3 GLU HA 1 4 CYS H . . 2.520 2.360 1.995 2.561 0.041 19 0 "[ . 1 . 2 . ]" 1
11 1 3 GLU HA 1 20 TYR CG . . 3.910 3.889 3.632 4.006 0.096 21 0 "[ . 1 . 2 . ]" 1
12 1 3 GLU HA 1 20 TYR CZ . . 6.540 5.029 4.627 5.775 . 0 0 "[ . 1 . 2 . ]" 1
13 1 3 GLU QB 1 4 CYS H . . 3.750 2.777 2.172 3.608 . 0 0 "[ . 1 . 2 . ]" 1
14 1 3 GLU QB 1 20 TYR CG . . 6.120 4.748 4.263 5.111 . 0 0 "[ . 1 . 2 . ]" 1
15 1 3 GLU QB 1 20 TYR CZ . . 5.950 4.741 4.167 5.354 . 0 0 "[ . 1 . 2 . ]" 1
16 1 3 GLU QB 1 20 TYR HA . . 4.170 3.731 3.480 3.844 . 0 0 "[ . 1 . 2 . ]" 1
17 1 3 GLU QG 1 20 TYR CG . . 8.390 5.554 2.795 6.539 . 0 0 "[ . 1 . 2 . ]" 1
18 1 3 GLU QG 1 20 TYR CZ . . 6.890 5.482 2.742 6.182 . 0 0 "[ . 1 . 2 . ]" 1
19 1 4 CYS H 1 4 CYS HB2 . . 3.120 2.650 2.324 3.033 . 0 0 "[ . 1 . 2 . ]" 1
20 1 4 CYS H 1 4 CYS HB3 . . 3.630 3.655 3.466 3.714 0.084 16 0 "[ . 1 . 2 . ]" 1
21 1 4 CYS H 1 20 TYR HA . . 2.940 2.946 2.632 3.003 0.063 21 0 "[ . 1 . 2 . ]" 1
22 1 4 CYS HA 1 5 VAL H . . 2.490 2.285 2.127 2.446 . 0 0 "[ . 1 . 2 . ]" 1
23 1 4 CYS HA 1 5 VAL QG . . 5.260 3.205 2.907 3.395 . 0 0 "[ . 1 . 2 . ]" 1
24 1 4 CYS HA 1 9 CYS HA . . 5.000 4.081 3.272 4.987 . 0 0 "[ . 1 . 2 . ]" 1
25 1 4 CYS HB2 1 5 VAL H . . 3.340 3.477 3.391 3.583 0.243 13 0 "[ . 1 . 2 . ]" 1
26 1 4 CYS HB2 1 7 GLY H . . 3.450 2.601 1.970 3.463 0.013 8 0 "[ . 1 . 2 . ]" 1
27 1 4 CYS HB2 1 7 GLY QA . . 4.140 2.935 2.287 3.432 . 0 0 "[ . 1 . 2 . ]" 1
28 1 4 CYS HB2 1 8 ARG H . . 3.910 3.738 3.195 3.947 0.037 15 0 "[ . 1 . 2 . ]" 1
29 1 4 CYS HB2 1 15 CYS QB . . 5.000 3.547 2.814 4.236 . 0 0 "[ . 1 . 2 . ]" 1
30 1 4 CYS HB3 1 7 GLY H . . 3.860 2.577 2.074 3.136 . 0 0 "[ . 1 . 2 . ]" 1
31 1 4 CYS HB3 1 7 GLY QA . . 3.500 2.812 2.655 2.936 . 0 0 "[ . 1 . 2 . ]" 1
32 1 4 CYS HB3 1 8 ARG H . . 3.520 2.420 2.014 3.048 . 0 0 "[ . 1 . 2 . ]" 1
33 1 4 CYS HB3 1 15 CYS QB . . 5.000 3.484 2.620 4.438 . 0 0 "[ . 1 . 2 . ]" 1
34 1 5 VAL H 1 5 VAL HB . . 2.560 2.580 2.532 2.606 0.046 7 0 "[ . 1 . 2 . ]" 1
35 1 5 VAL H 1 5 VAL QG . . 4.040 2.438 2.178 2.720 . 0 0 "[ . 1 . 2 . ]" 1
36 1 5 VAL H 1 8 ARG H . . 3.440 2.608 2.181 3.032 . 0 0 "[ . 1 . 2 . ]" 1
37 1 5 VAL HA 1 6 ARG H . . 2.340 2.241 2.176 2.337 . 0 0 "[ . 1 . 2 . ]" 1
38 1 5 VAL QG 1 6 ARG H . . 4.470 3.441 3.279 3.542 . 0 0 "[ . 1 . 2 . ]" 1
39 1 6 ARG H 1 6 ARG HA . . 2.400 2.302 2.272 2.337 . 0 0 "[ . 1 . 2 . ]" 1
40 1 6 ARG H 1 6 ARG QB . . 3.860 3.392 3.205 3.522 . 0 0 "[ . 1 . 2 . ]" 1
41 1 6 ARG H 1 6 ARG QG . . 3.760 2.795 2.585 3.148 . 0 0 "[ . 1 . 2 . ]" 1
42 1 6 ARG H 1 7 GLY H . . 3.170 2.779 2.553 2.905 . 0 0 "[ . 1 . 2 . ]" 1
43 1 6 ARG HA 1 6 ARG QG . . 3.330 2.738 2.223 3.100 . 0 0 "[ . 1 . 2 . ]" 1
44 1 6 ARG HA 1 7 GLY H . . 2.700 2.576 2.432 2.706 0.006 11 0 "[ . 1 . 2 . ]" 1
45 1 7 GLY H 1 7 GLY HA2 . . 2.790 2.257 2.236 2.294 . 0 0 "[ . 1 . 2 . ]" 1
46 1 7 GLY H 1 7 GLY HA3 . . 2.790 2.837 2.803 2.897 0.107 20 0 "[ . 1 . 2 . ]" 1
47 1 7 GLY H 1 8 ARG H . . 3.890 2.718 2.412 2.926 . 0 0 "[ . 1 . 2 . ]" 1
48 1 8 ARG H 1 8 ARG HG2 . . 3.630 3.757 3.679 3.812 0.182 7 0 "[ . 1 . 2 . ]" 1
49 1 8 ARG H 1 8 ARG QG . . 3.460 2.813 2.395 3.193 . 0 0 "[ . 1 . 2 . ]" 1
50 1 8 ARG H 1 8 ARG HG3 . . 3.630 2.912 2.427 3.469 . 0 0 "[ . 1 . 2 . ]" 1
51 1 8 ARG H 1 9 CYS H . . 4.020 4.148 4.094 4.197 0.177 17 0 "[ . 1 . 2 . ]" 1
52 1 8 ARG HA 1 8 ARG QD . . 4.230 3.861 3.785 3.971 . 0 0 "[ . 1 . 2 . ]" 1
53 1 8 ARG HA 1 8 ARG HG2 . . 2.940 2.256 2.035 2.502 . 0 0 "[ . 1 . 2 . ]" 1
54 1 8 ARG HA 1 8 ARG HG3 . . 2.940 3.031 2.940 3.134 0.194 24 0 "[ . 1 . 2 . ]" 1
55 1 8 ARG HA 1 9 CYS H . . 2.500 2.301 2.142 2.510 0.010 26 0 "[ . 1 . 2 . ]" 1
56 1 8 ARG QB 1 9 CYS H . . 3.900 2.930 2.142 3.499 . 0 0 "[ . 1 . 2 . ]" 1
57 1 9 CYS H 1 9 CYS HB2 . . 3.600 2.673 2.427 2.823 . 0 0 "[ . 1 . 2 . ]" 1
58 1 9 CYS H 1 9 CYS QB . . 3.040 2.602 2.394 2.714 . 0 0 "[ . 1 . 2 . ]" 1
59 1 9 CYS H 1 9 CYS HB3 . . 3.600 3.607 3.482 3.695 0.095 17 0 "[ . 1 . 2 . ]" 1
60 1 9 CYS QB 1 10 PRO QD . . 3.240 2.209 2.050 2.308 . 0 0 "[ . 1 . 2 . ]" 1
61 1 9 CYS QB 1 13 MET QG . . 5.890 3.489 2.772 4.113 . 0 0 "[ . 1 . 2 . ]" 1
62 1 9 CYS HB2 1 10 PRO HD2 . . 4.300 3.926 3.728 4.080 . 0 0 "[ . 1 . 2 . ]" 1
63 1 9 CYS HB2 1 10 PRO HD3 . . 4.300 4.297 4.210 4.386 0.086 22 0 "[ . 1 . 2 . ]" 1
64 1 9 CYS HB2 1 13 MET HA . . 5.000 5.004 4.650 5.102 0.102 6 0 "[ . 1 . 2 . ]" 1
65 1 9 CYS HB3 1 10 PRO HD2 . . 4.300 2.292 2.091 2.455 . 0 0 "[ . 1 . 2 . ]" 1
66 1 9 CYS HB3 1 10 PRO HD3 . . 4.300 3.084 2.908 3.288 . 0 0 "[ . 1 . 2 . ]" 1
67 1 9 CYS HB3 1 13 MET HA . . 5.000 4.942 4.511 5.053 0.053 14 0 "[ . 1 . 2 . ]" 1
68 1 10 PRO HA 1 11 SER H . . 2.410 2.396 2.331 2.452 0.042 23 0 "[ . 1 . 2 . ]" 1
69 1 10 PRO QB 1 11 SER H . . 3.210 2.456 2.348 2.549 . 0 0 "[ . 1 . 2 . ]" 1
70 1 10 PRO HB2 1 11 SER H . . 3.480 2.803 2.391 3.129 . 0 0 "[ . 1 . 2 . ]" 1
71 1 10 PRO HB3 1 11 SER H . . 3.480 2.946 2.568 3.507 0.027 20 0 "[ . 1 . 2 . ]" 1
72 1 10 PRO QD 1 13 MET QG . . 5.890 3.736 3.087 4.199 . 0 0 "[ . 1 . 2 . ]" 1
73 1 10 PRO HG2 1 11 SER H . . 4.950 4.692 4.093 5.021 0.071 11 0 "[ . 1 . 2 . ]" 1
74 1 10 PRO HG3 1 11 SER H . . 4.950 4.764 4.583 4.967 0.017 15 0 "[ . 1 . 2 . ]" 1
75 1 11 SER H 1 11 SER HA . . 2.490 2.293 2.228 2.339 . 0 0 "[ . 1 . 2 . ]" 1
76 1 11 SER H 1 11 SER QB . . 3.200 2.629 2.480 2.738 . 0 0 "[ . 1 . 2 . ]" 1
77 1 11 SER H 1 12 GLY H . . 4.050 3.092 2.817 3.300 . 0 0 "[ . 1 . 2 . ]" 1
78 1 11 SER HA 1 12 GLY H . . 2.370 2.487 2.448 2.539 0.169 11 0 "[ . 1 . 2 . ]" 1
79 1 12 GLY H 1 12 GLY QA . . 2.640 2.216 2.205 2.242 . 0 0 "[ . 1 . 2 . ]" 1
80 1 12 GLY H 1 13 MET H . . 2.870 2.911 2.887 2.934 0.064 15 0 "[ . 1 . 2 . ]" 1
81 1 13 MET H 1 13 MET QG . . 4.350 2.717 2.443 3.695 . 0 0 "[ . 1 . 2 . ]" 1
82 1 13 MET HA 1 13 MET QB . . 2.690 2.388 2.282 2.478 . 0 0 "[ . 1 . 2 . ]" 1
83 1 13 MET HA 1 13 MET QG . . 3.610 2.534 2.337 3.068 . 0 0 "[ . 1 . 2 . ]" 1
84 1 13 MET HA 1 14 CYS H . . 2.830 2.354 2.226 2.549 . 0 0 "[ . 1 . 2 . ]" 1
85 1 13 MET HA 1 23 LYS HA . . 2.600 2.610 2.446 2.656 0.056 8 0 "[ . 1 . 2 . ]" 1
86 1 13 MET QB 1 14 CYS H . . 3.630 2.845 2.430 3.149 . 0 0 "[ . 1 . 2 . ]" 1
87 1 14 CYS H 1 14 CYS HB2 . . 3.820 2.470 2.346 2.718 . 0 0 "[ . 1 . 2 . ]" 1
88 1 14 CYS H 1 21 CYS QB . . 6.280 4.591 4.152 5.652 . 0 0 "[ . 1 . 2 . ]" 1
89 1 14 CYS H 1 22 GLY H . . 3.050 2.926 2.733 3.072 0.022 1 0 "[ . 1 . 2 . ]" 1
90 1 14 CYS HA 1 14 CYS HB2 . . 2.740 3.042 3.029 3.057 0.317 18 0 "[ . 1 . 2 . ]" 1
91 1 14 CYS HA 1 15 CYS H . . 2.540 2.237 2.151 2.290 . 0 0 "[ . 1 . 2 . ]" 1
92 1 14 CYS HB2 1 27 TYR HB2 . . 4.500 3.109 2.456 3.452 . 0 0 "[ . 1 . 2 . ]" 1
93 1 14 CYS HB2 1 27 TYR HB3 . . 4.500 3.395 2.729 3.795 . 0 0 "[ . 1 . 2 . ]" 1
94 1 14 CYS HB2 1 28 CYS HA . . 3.500 3.132 2.637 3.576 0.076 18 0 "[ . 1 . 2 . ]" 1
95 1 14 CYS HB3 1 27 TYR HB2 . . 4.500 4.315 3.441 4.536 0.036 20 0 "[ . 1 . 2 . ]" 1
96 1 14 CYS HB3 1 27 TYR HB3 . . 4.500 4.101 3.323 4.471 . 0 0 "[ . 1 . 2 . ]" 1
97 1 14 CYS HB3 1 28 CYS HA . . 3.500 2.455 2.124 3.286 . 0 0 "[ . 1 . 2 . ]" 1
98 1 15 CYS H 1 15 CYS QB . . 3.150 2.427 2.201 2.570 . 0 0 "[ . 1 . 2 . ]" 1
99 1 15 CYS HA 1 16 SER H . . 2.520 2.160 2.043 2.366 . 0 0 "[ . 1 . 2 . ]" 1
100 1 15 CYS HA 1 21 CYS HA . . 2.600 2.533 2.295 2.672 0.072 16 0 "[ . 1 . 2 . ]" 1
101 1 15 CYS QB 1 16 SER H . . 4.510 3.412 2.562 3.969 . 0 0 "[ . 1 . 2 . ]" 1
102 1 16 SER H 1 16 SER QB . . 3.420 2.499 2.159 2.958 . 0 0 "[ . 1 . 2 . ]" 1
103 1 16 SER H 1 21 CYS HA . . 4.200 2.514 2.013 3.215 . 0 0 "[ . 1 . 2 . ]" 1
104 1 16 SER H 1 21 CYS QB . . 5.620 3.802 3.082 5.115 . 0 0 "[ . 1 . 2 . ]" 1
105 1 16 SER H 1 27 TYR CG . . 5.200 4.688 4.066 5.200 . 0 0 "[ . 1 . 2 . ]" 1
106 1 16 SER HA 1 17 GLN H . . 2.660 2.487 2.282 2.696 0.036 21 0 "[ . 1 . 2 . ]" 1
107 1 16 SER HA 1 27 TYR CG . . 5.820 3.916 3.107 4.549 . 0 0 "[ . 1 . 2 . ]" 1
108 1 16 SER HA 1 27 TYR HA . . 3.500 2.693 2.054 3.521 0.021 17 0 "[ . 1 . 2 . ]" 1
109 1 16 SER HA 1 27 TYR HB2 . . 3.500 3.634 3.592 3.712 0.212 10 0 "[ . 1 . 2 . ]" 1
110 1 16 SER QB 1 17 GLN H . . 3.750 2.529 1.974 3.029 . 0 0 "[ . 1 . 2 . ]" 1
111 1 16 SER QB 1 18 PHE CG . . 6.350 3.613 3.117 4.366 . 0 0 "[ . 1 . 2 . ]" 1
112 1 16 SER QB 1 18 PHE CZ . . 7.600 4.909 3.988 6.258 . 0 0 "[ . 1 . 2 . ]" 1
113 1 16 SER QB 1 18 PHE H . . 4.280 2.294 2.026 2.762 . 0 0 "[ . 1 . 2 . ]" 1
114 1 16 SER QB 1 27 TYR CG . . 7.680 3.053 2.439 3.772 . 0 0 "[ . 1 . 2 . ]" 1
115 1 16 SER QB 1 27 TYR CZ . . 6.700 4.396 3.260 5.021 . 0 0 "[ . 1 . 2 . ]" 1
116 1 16 SER QB 1 27 TYR HA . . 3.990 2.493 2.053 3.632 . 0 0 "[ . 1 . 2 . ]" 1
117 1 16 SER QB 1 27 TYR HB3 . . 4.730 2.687 2.037 3.785 . 0 0 "[ . 1 . 2 . ]" 1
118 1 17 GLN H 1 17 GLN HB3 . . 2.880 2.605 2.364 2.910 0.030 2 0 "[ . 1 . 2 . ]" 1
119 1 17 GLN H 1 17 GLN QG . . 3.340 2.186 1.806 2.733 . 0 0 "[ . 1 . 2 . ]" 1
120 1 17 GLN H 1 18 PHE H . . 3.090 2.693 1.928 3.039 . 0 0 "[ . 1 . 2 . ]" 1
121 1 17 GLN HA 1 17 GLN HB3 . . 2.510 2.392 2.210 2.513 0.003 24 0 "[ . 1 . 2 . ]" 1
122 1 17 GLN HA 1 17 GLN QG . . 3.340 3.224 3.193 3.263 . 0 0 "[ . 1 . 2 . ]" 1
123 1 17 GLN QG 1 18 PHE CG . . 5.260 2.911 2.718 3.291 . 0 0 "[ . 1 . 2 . ]" 1
124 1 17 GLN QG 1 18 PHE CZ . . 5.950 2.951 2.828 3.248 . 0 0 "[ . 1 . 2 . ]" 1
125 1 17 GLN QG 1 18 PHE H . . 5.030 2.557 2.270 2.996 . 0 0 "[ . 1 . 2 . ]" 1
126 1 18 PHE CZ 1 18 PHE HA . . 6.200 5.296 5.128 5.504 . 0 0 "[ . 1 . 2 . ]" 1
127 1 18 PHE H 1 18 PHE HB2 . . 3.540 2.245 1.986 2.498 . 0 0 "[ . 1 . 2 . ]" 1
128 1 18 PHE H 1 18 PHE HB3 . . 2.940 3.236 3.225 3.255 0.315 23 0 "[ . 1 . 2 . ]" 1
129 1 18 PHE H 1 19 GLY H . . 2.670 2.710 2.671 2.757 0.087 2 0 "[ . 1 . 2 . ]" 1
130 1 18 PHE HA 1 18 PHE HB2 . . 2.730 2.919 2.900 2.931 0.201 11 0 "[ . 1 . 2 . ]" 1
131 1 18 PHE HA 1 19 GLY H . . 3.620 3.334 3.193 3.453 . 0 0 "[ . 1 . 2 . ]" 1
132 1 18 PHE HB2 1 20 TYR CG . . 5.630 4.146 3.374 4.621 . 0 0 "[ . 1 . 2 . ]" 1
133 1 18 PHE HB2 1 20 TYR CZ . . 5.840 5.393 4.124 5.859 0.019 23 0 "[ . 1 . 2 . ]" 1
134 1 18 PHE HB2 1 27 TYR CG . . 7.020 6.378 5.627 7.013 . 0 0 "[ . 1 . 2 . ]" 1
135 1 18 PHE HB2 1 27 TYR CZ . . 7.640 6.657 5.220 7.602 . 0 0 "[ . 1 . 2 . ]" 1
136 1 18 PHE HB3 1 20 TYR CZ . . 5.940 5.164 3.505 5.957 0.017 21 0 "[ . 1 . 2 . ]" 1
137 1 19 GLY H 1 19 GLY HA2 . . 2.570 2.215 2.189 2.244 . 0 0 "[ . 1 . 2 . ]" 1
138 1 19 GLY H 1 19 GLY HA3 . . 2.570 2.741 2.712 2.777 0.207 8 0 "[ . 1 . 2 . ]" 1
139 1 19 GLY H 1 20 TYR H . . 2.840 2.791 2.701 2.877 0.037 14 0 "[ . 1 . 2 . ]" 1
140 1 19 GLY HA2 1 20 TYR H . . 3.550 3.213 2.867 3.335 . 0 0 "[ . 1 . 2 . ]" 1
141 1 19 GLY HA3 1 20 TYR H . . 3.550 3.393 3.290 3.506 . 0 0 "[ . 1 . 2 . ]" 1
142 1 20 TYR H 1 20 TYR HB2 . . 4.180 2.505 2.303 2.707 . 0 0 "[ . 1 . 2 . ]" 1
143 1 20 TYR HA 1 21 CYS H . . 2.890 2.866 2.626 2.964 0.074 7 0 "[ . 1 . 2 . ]" 1
144 1 20 TYR HB2 1 27 TYR CG . . 6.060 5.119 4.556 5.545 . 0 0 "[ . 1 . 2 . ]" 1
145 1 20 TYR HB2 1 27 TYR CZ . . 4.810 4.589 4.032 4.999 0.189 23 0 "[ . 1 . 2 . ]" 1
146 1 20 TYR HB3 1 21 CYS H . . 2.940 2.019 1.821 2.217 . 0 0 "[ . 1 . 2 . ]" 1
147 1 20 TYR HB3 1 27 TYR CG . . 5.820 5.863 5.449 6.121 0.301 26 0 "[ . 1 . 2 . ]" 1
148 1 20 TYR HB3 1 27 TYR CZ . . 4.980 4.811 4.613 4.880 . 0 0 "[ . 1 . 2 . ]" 1
149 1 21 CYS HA 1 22 GLY H . . 2.410 2.308 2.222 2.426 0.016 11 0 "[ . 1 . 2 . ]" 1
150 1 21 CYS HA 1 27 TYR CG . . 6.950 4.304 3.470 5.462 . 0 0 "[ . 1 . 2 . ]" 1
151 1 21 CYS QB 1 22 GLY H . . 4.080 2.878 2.409 3.753 . 0 0 "[ . 1 . 2 . ]" 1
152 1 22 GLY H 1 22 GLY HA3 . . 2.700 2.837 2.771 2.898 0.198 21 0 "[ . 1 . 2 . ]" 1
153 1 22 GLY H 1 23 LYS H . . 3.970 4.059 4.006 4.096 0.126 5 0 "[ . 1 . 2 . ]" 1
154 1 22 GLY H 1 27 TYR HB2 . . 4.730 3.863 3.454 4.361 . 0 0 "[ . 1 . 2 . ]" 1
155 1 22 GLY H 1 27 TYR HB3 . . 3.640 3.580 3.166 3.706 0.066 20 0 "[ . 1 . 2 . ]" 1
156 1 22 GLY HA2 1 23 LYS H . . 3.080 2.255 2.168 2.348 . 0 0 "[ . 1 . 2 . ]" 1
157 1 23 LYS HA 1 23 LYS HB2 . . 2.830 2.522 2.422 2.602 . 0 0 "[ . 1 . 2 . ]" 1
158 1 23 LYS HA 1 23 LYS HG2 . . 3.050 2.899 2.767 3.013 . 0 0 "[ . 1 . 2 . ]" 1
159 1 23 LYS HA 1 23 LYS QG . . 2.770 2.402 2.297 2.509 . 0 0 "[ . 1 . 2 . ]" 1
160 1 23 LYS HA 1 23 LYS HG3 . . 3.050 2.568 2.401 2.685 . 0 0 "[ . 1 . 2 . ]" 1
161 1 23 LYS HA 1 24 GLY H . . 2.510 2.526 2.474 2.547 0.037 12 0 "[ . 1 . 2 . ]" 1
162 1 24 GLY H 1 24 GLY QA . . 2.630 2.511 2.502 2.520 . 0 0 "[ . 1 . 2 . ]" 1
163 1 24 GLY QA 1 25 PRO QD . . 2.550 1.999 1.979 2.016 . 0 0 "[ . 1 . 2 . ]" 1
164 1 24 GLY HA2 1 25 PRO HD2 . . 3.040 2.936 2.775 3.047 0.007 20 0 "[ . 1 . 2 . ]" 1
165 1 24 GLY HA2 1 25 PRO HD3 . . 3.040 2.173 2.072 2.359 . 0 0 "[ . 1 . 2 . ]" 1
166 1 24 GLY HA3 1 25 PRO HD2 . . 3.040 2.687 2.317 2.980 . 0 0 "[ . 1 . 2 . ]" 1
167 1 24 GLY HA3 1 25 PRO HD3 . . 3.040 3.056 2.922 3.096 0.056 26 0 "[ . 1 . 2 . ]" 1
168 1 25 PRO QB 1 26 LYS H . . 4.120 2.849 2.399 3.561 . 0 0 "[ . 1 . 2 . ]" 1
169 1 25 PRO QG 1 26 LYS H . . 5.050 3.454 2.217 4.222 . 0 0 "[ . 1 . 2 . ]" 1
170 1 26 LYS H 1 26 LYS HG2 . . 4.050 3.433 3.150 3.606 . 0 0 "[ . 1 . 2 . ]" 1
171 1 26 LYS H 1 26 LYS QG . . 3.660 2.211 2.130 2.323 . 0 0 "[ . 1 . 2 . ]" 1
172 1 26 LYS H 1 26 LYS HG3 . . 4.050 2.239 2.151 2.351 . 0 0 "[ . 1 . 2 . ]" 1
173 1 26 LYS H 1 27 TYR H . . 2.840 2.835 2.718 2.857 0.017 3 0 "[ . 1 . 2 . ]" 1
174 1 26 LYS HA 1 26 LYS HG2 . . 3.310 2.455 2.330 2.576 . 0 0 "[ . 1 . 2 . ]" 1
175 1 26 LYS HA 1 26 LYS QG . . 3.000 2.347 2.235 2.432 . 0 0 "[ . 1 . 2 . ]" 1
176 1 26 LYS HA 1 26 LYS HG3 . . 3.310 2.995 2.877 3.235 . 0 0 "[ . 1 . 2 . ]" 1
177 1 26 LYS QB 1 27 TYR CG . . 5.300 3.936 3.322 4.178 . 0 0 "[ . 1 . 2 . ]" 1
178 1 26 LYS QB 1 27 TYR CZ . . 5.160 4.500 3.272 4.675 . 0 0 "[ . 1 . 2 . ]" 1
179 1 26 LYS QB 1 27 TYR H . . 4.800 2.726 2.394 2.944 . 0 0 "[ . 1 . 2 . ]" 1
180 1 26 LYS HB2 1 27 TYR CG . . 5.910 4.196 3.565 4.476 . 0 0 "[ . 1 . 2 . ]" 1
181 1 26 LYS HB2 1 27 TYR CZ . . 5.380 4.906 3.664 5.161 . 0 0 "[ . 1 . 2 . ]" 1
182 1 26 LYS HB3 1 27 TYR CG . . 5.910 4.765 3.967 5.044 . 0 0 "[ . 1 . 2 . ]" 1
183 1 26 LYS HB3 1 27 TYR CZ . . 5.380 5.239 3.683 5.414 0.034 2 0 "[ . 1 . 2 . ]" 1
184 1 27 TYR H 1 27 TYR HB3 . . 3.400 3.467 3.414 3.510 0.110 10 0 "[ . 1 . 2 . ]" 1
185 1 27 TYR H 1 28 CYS H . . 2.510 2.238 2.121 2.526 0.016 18 0 "[ . 1 . 2 . ]" 1
186 1 27 TYR HA 1 27 TYR HB3 . . 2.780 2.560 2.459 2.691 . 0 0 "[ . 1 . 2 . ]" 1
187 1 27 TYR HB2 1 28 CYS H . . 3.800 2.036 1.890 2.331 . 0 0 "[ . 1 . 2 . ]" 1
188 1 27 TYR HB3 1 28 CYS H . . 2.870 2.987 2.936 3.031 0.161 14 0 "[ . 1 . 2 . ]" 1
189 1 28 CYS H 1 28 CYS HB3 . . 3.380 3.089 2.764 3.670 0.290 14 0 "[ . 1 . 2 . ]" 1
190 1 28 CYS H 1 29 GLY H . . 3.110 3.000 2.709 3.270 0.160 4 0 "[ . 1 . 2 . ]" 1
191 1 28 CYS HA 1 29 GLY H . . 3.490 3.503 2.768 3.560 0.070 7 0 "[ . 1 . 2 . ]" 1
192 1 29 GLY H 1 29 GLY HA2 . . 2.650 2.520 2.192 2.774 0.124 8 0 "[ . 1 . 2 . ]" 1
193 1 29 GLY H 1 29 GLY HA3 . . 2.650 2.476 2.229 2.758 0.108 4 0 "[ . 1 . 2 . ]" 1
194 1 29 GLY HA2 1 30 ARG H . . 3.040 2.747 2.087 3.220 0.180 19 0 "[ . 1 . 2 . ]" 1
195 1 29 GLY HA3 1 30 ARG H . . 3.040 2.552 2.010 3.100 0.060 17 0 "[ . 1 . 2 . ]" 1
196 1 30 ARG H 1 30 ARG QG . . 3.610 2.823 2.103 3.338 . 0 0 "[ . 1 . 2 . ]" 1
197 1 30 ARG HA 1 30 ARG QD . . 4.270 3.370 2.195 3.985 . 0 0 "[ . 1 . 2 . ]" 1
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