NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643976 |
6klm   |
36273 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6klm
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 164
_Distance_constraint_stats_list.Viol_count 257
_Distance_constraint_stats_list.Viol_total 381.968
_Distance_constraint_stats_list.Viol_max 0.220
_Distance_constraint_stats_list.Viol_rms 0.0310
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.0874
_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 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 2 VAL 2.757 0.173 8 0 "[ . 1 . ]"
1 3 SER 2.291 0.173 8 0 "[ . 1 . ]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 7 VAL 0.881 0.130 1 0 "[ . 1 . ]"
1 8 ASP 0.334 0.099 1 0 "[ . 1 . ]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 10 CYS 2.105 0.144 13 0 "[ . 1 . ]"
1 11 SER 0.473 0.053 11 0 "[ . 1 . ]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 13 CYS 2.422 0.144 13 0 "[ . 1 . ]"
1 14 CYS 0.168 0.049 9 0 "[ . 1 . ]"
1 15 GLU 0.168 0.049 9 0 "[ . 1 . ]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 17 ASP 0.106 0.041 6 0 "[ . 1 . ]"
1 18 LYS 0.529 0.082 15 0 "[ . 1 . ]"
1 19 CYS 0.423 0.082 15 0 "[ . 1 . ]"
1 20 ILE 0.856 0.073 1 0 "[ . 1 . ]"
1 21 ILE 1.817 0.150 5 0 "[ . 1 . ]"
1 22 MET 3.021 0.178 5 0 "[ . 1 . ]"
1 23 LEU 2.122 0.154 3 0 "[ . 1 . ]"
1 24 PRO 3.723 0.197 14 0 "[ . 1 . ]"
1 25 THR 1.600 0.197 14 0 "[ . 1 . ]"
1 26 TRP 2.920 0.220 8 0 "[ . 1 . ]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 29 ARG 0.721 0.125 14 0 "[ . 1 . ]"
1 30 TYR 4.633 0.178 5 0 "[ . 1 . ]"
1 31 VAL 0.241 0.085 6 0 "[ . 1 . ]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 33 SER 2.644 0.184 1 0 "[ . 1 . ]"
1 34 VAL 3.113 0.184 1 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 1 CYS HA 1 2 VAL H 5.000 . 5.000 2.763 2.218 3.611 . 0 0 "[ . 1 . ]" 1
2 1 2 VAL H 1 2 VAL HB 2.900 . 2.900 2.860 2.667 2.939 0.039 11 0 "[ . 1 . ]" 1
3 1 2 VAL H 1 2 VAL QG 2.900 . 4.600 2.558 2.035 2.846 . 0 0 "[ . 1 . ]" 1
4 1 2 VAL H 1 3 SER H 3.500 . 3.500 3.635 3.589 3.673 0.173 8 0 "[ . 1 . ]" 1
5 1 2 VAL H 1 13 CYS HA 3.500 . 3.500 3.380 2.659 3.580 0.080 2 0 "[ . 1 . ]" 1
6 1 2 VAL HA 1 2 VAL QG 2.900 . 4.600 2.129 2.067 2.175 . 0 0 "[ . 1 . ]" 1
7 1 2 VAL HA 1 3 SER H 2.900 . 2.900 2.281 2.201 2.461 . 0 0 "[ . 1 . ]" 1
8 1 2 VAL HB 1 13 CYS HA 2.900 . 2.900 2.885 2.582 2.923 0.023 10 0 "[ . 1 . ]" 1
9 1 2 VAL QG 1 3 SER H 2.900 . 5.300 3.471 3.255 3.678 . 0 0 "[ . 1 . ]" 1
10 1 2 VAL QG 1 4 SER H 2.900 . 5.300 3.372 3.102 3.515 . 0 0 "[ . 1 . ]" 1
11 1 2 VAL QG 1 5 GLY H 5.000 . 7.400 4.339 4.018 4.531 . 0 0 "[ . 1 . ]" 1
12 1 2 VAL QG 1 5 GLY QA 3.500 . 6.900 3.415 3.258 3.627 . 0 0 "[ . 1 . ]" 1
13 1 2 VAL QG 1 32 CYS QB 3.500 . 6.900 3.047 2.602 3.474 . 0 0 "[ . 1 . ]" 1
14 1 3 SER H 1 3 SER QB 2.900 . 3.500 2.478 2.366 2.717 . 0 0 "[ . 1 . ]" 1
15 1 3 SER H 1 4 SER H 2.900 . 2.900 2.661 2.419 2.886 . 0 0 "[ . 1 . ]" 1
16 1 3 SER HA 1 4 SER H 5.000 . 5.000 3.577 3.544 3.613 . 0 0 "[ . 1 . ]" 1
17 1 3 SER HA 1 14 CYS H 5.000 . 5.000 4.296 3.106 4.867 . 0 0 "[ . 1 . ]" 1
18 1 3 SER HA 1 14 CYS QB 3.500 . 4.500 2.914 2.168 3.773 . 0 0 "[ . 1 . ]" 1
19 1 3 SER HA 1 34 VAL QG 5.000 . 7.400 2.931 2.266 4.607 . 0 0 "[ . 1 . ]" 1
20 1 3 SER QB 1 4 SER H 2.900 . 3.900 2.781 2.374 3.468 . 0 0 "[ . 1 . ]" 1
21 1 3 SER QB 1 34 VAL QG 3.500 . 6.900 2.768 2.083 4.265 . 0 0 "[ . 1 . ]" 1
22 1 4 SER H 1 4 SER QB 2.900 . 3.500 2.935 2.704 3.183 . 0 0 "[ . 1 . ]" 1
23 1 4 SER HA 1 5 GLY H 5.000 . 5.000 2.187 2.124 2.307 . 0 0 "[ . 1 . ]" 1
24 1 4 SER QB 1 5 GLY H 3.500 . 4.500 2.994 2.564 3.527 . 0 0 "[ . 1 . ]" 1
25 1 4 SER QB 1 31 VAL QG 5.000 . 8.400 4.999 4.800 5.101 . 0 0 "[ . 1 . ]" 1
26 1 4 SER QB 1 34 VAL QG 5.000 . 8.400 4.953 3.974 5.531 . 0 0 "[ . 1 . ]" 1
27 1 5 GLY H 1 31 VAL QG 3.500 . 5.900 3.388 2.715 3.747 . 0 0 "[ . 1 . ]" 1
28 1 5 GLY H 1 32 CYS H 5.000 . 5.000 3.289 2.825 3.555 . 0 0 "[ . 1 . ]" 1
29 1 5 GLY H 1 32 CYS QB 3.500 . 4.500 3.753 3.420 3.890 . 0 0 "[ . 1 . ]" 1
30 1 5 GLY QA 1 6 ILE H 2.900 . 3.900 2.250 2.151 2.286 . 0 0 "[ . 1 . ]" 1
31 1 5 GLY QA 1 31 VAL QG 3.500 . 6.900 3.975 3.404 4.261 . 0 0 "[ . 1 . ]" 1
32 1 6 ILE H 1 6 ILE HB 2.900 . 2.900 2.512 2.491 2.552 . 0 0 "[ . 1 . ]" 1
33 1 6 ILE H 1 6 ILE MD 3.500 . 5.000 3.523 3.432 3.730 . 0 0 "[ . 1 . ]" 1
34 1 6 ILE H 1 6 ILE HG12 3.500 . 3.500 2.641 2.533 2.763 . 0 0 "[ . 1 . ]" 1
35 1 6 ILE H 1 6 ILE MG 3.500 . 5.000 3.840 3.829 3.858 . 0 0 "[ . 1 . ]" 1
36 1 6 ILE HA 1 6 ILE MD 2.900 . 4.400 2.075 1.973 2.183 . 0 0 "[ . 1 . ]" 1
37 1 6 ILE HA 1 6 ILE HG12 3.500 . 3.500 3.181 3.053 3.253 . 0 0 "[ . 1 . ]" 1
38 1 6 ILE HA 1 6 ILE MG 3.500 . 5.000 2.439 2.413 2.467 . 0 0 "[ . 1 . ]" 1
39 1 6 ILE HA 1 7 VAL H 2.900 . 2.900 2.223 2.186 2.297 . 0 0 "[ . 1 . ]" 1
40 1 6 ILE MD 1 7 VAL H 2.900 . 4.400 3.543 3.431 3.575 . 0 0 "[ . 1 . ]" 1
41 1 6 ILE MD 1 29 ARG HA 5.000 . 6.500 4.682 4.028 5.182 . 0 0 "[ . 1 . ]" 1
42 1 6 ILE MD 1 29 ARG QD 5.000 . 6.500 3.120 2.688 4.560 . 0 0 "[ . 1 . ]" 1
43 1 6 ILE MD 1 30 TYR H 5.000 . 6.500 3.455 2.666 4.192 . 0 0 "[ . 1 . ]" 1
44 1 6 ILE MG 1 9 ALA H 5.000 . 6.500 5.362 5.343 5.403 . 0 0 "[ . 1 . ]" 1
45 1 7 VAL H 1 7 VAL QG 2.900 . 4.600 2.324 2.152 2.428 . 0 0 "[ . 1 . ]" 1
46 1 7 VAL H 1 30 TYR H 3.500 . 3.500 3.398 3.026 3.583 0.083 9 0 "[ . 1 . ]" 1
47 1 7 VAL HA 1 7 VAL QG 2.900 . 4.600 2.171 2.083 2.219 . 0 0 "[ . 1 . ]" 1
48 1 7 VAL HA 1 8 ASP H 2.900 . 2.900 2.185 2.129 2.233 . 0 0 "[ . 1 . ]" 1
49 1 7 VAL HA 1 9 ALA H 5.000 . 5.000 3.585 3.461 3.697 . 0 0 "[ . 1 . ]" 1
50 1 7 VAL HB 1 8 ASP H 2.900 . 2.900 2.889 2.752 2.999 0.099 1 0 "[ . 1 . ]" 1
51 1 7 VAL HB 1 9 ALA H 2.900 . 2.900 2.156 2.086 2.222 . 0 0 "[ . 1 . ]" 1
52 1 7 VAL QG 1 8 ASP H 3.500 . 5.900 3.348 3.279 3.401 . 0 0 "[ . 1 . ]" 1
53 1 7 VAL QG 1 9 ALA H 2.900 . 5.300 2.845 2.625 3.102 . 0 0 "[ . 1 . ]" 1
54 1 7 VAL QG 1 12 GLU H 5.000 . 7.400 5.115 5.026 5.214 . 0 0 "[ . 1 . ]" 1
55 1 7 VAL QG 1 12 GLU QB 3.500 . 6.900 4.311 4.133 4.404 . 0 0 "[ . 1 . ]" 1
56 1 7 VAL QG 1 15 GLU QB 3.500 . 6.900 4.309 4.148 4.452 . 0 0 "[ . 1 . ]" 1
57 1 7 VAL QG 1 30 TYR H 5.000 . 7.400 4.116 3.855 4.326 . 0 0 "[ . 1 . ]" 1
58 1 7 VAL QG 1 30 TYR QB 3.500 . 6.900 1.875 1.670 2.013 0.130 1 0 "[ . 1 . ]" 1
59 1 7 VAL QG 1 30 TYR QD 3.500 . 7.900 3.437 3.281 3.554 . 0 0 "[ . 1 . ]" 1
60 1 7 VAL QG 1 30 TYR QE 3.500 . 7.900 4.876 4.784 4.930 . 0 0 "[ . 1 . ]" 1
61 1 8 ASP H 1 8 ASP QB 3.500 . 4.100 2.347 2.314 2.384 . 0 0 "[ . 1 . ]" 1
62 1 8 ASP H 1 9 ALA H 2.900 . 2.900 2.493 2.330 2.596 . 0 0 "[ . 1 . ]" 1
63 1 8 ASP HA 1 9 ALA H 5.000 . 5.000 3.134 3.094 3.188 . 0 0 "[ . 1 . ]" 1
64 1 8 ASP HA 1 30 TYR QD 5.000 . 7.000 2.962 2.417 3.443 . 0 0 "[ . 1 . ]" 1
65 1 9 ALA HA 1 10 CYS H 2.900 . 2.900 2.828 2.696 2.892 . 0 0 "[ . 1 . ]" 1
66 1 9 ALA HA 1 30 TYR QD 5.000 . 7.000 5.001 4.310 5.585 . 0 0 "[ . 1 . ]" 1
67 1 9 ALA MB 1 10 CYS H 3.500 . 5.000 2.001 1.945 2.120 . 0 0 "[ . 1 . ]" 1
68 1 9 ALA MB 1 11 SER H 2.900 . 4.400 3.133 3.031 3.309 . 0 0 "[ . 1 . ]" 1
69 1 9 ALA MB 1 12 GLU H 5.000 . 6.500 2.591 2.522 2.659 . 0 0 "[ . 1 . ]" 1
70 1 10 CYS H 1 10 CYS QB 2.900 . 3.500 2.780 2.692 2.832 . 0 0 "[ . 1 . ]" 1
71 1 10 CYS H 1 13 CYS H 3.500 . 3.500 3.624 3.609 3.644 0.144 13 0 "[ . 1 . ]" 1
72 1 10 CYS QB 1 11 SER H 5.000 . 6.000 2.628 2.534 2.786 . 0 0 "[ . 1 . ]" 1
73 1 11 SER H 1 11 SER HA 2.900 . 2.900 2.928 2.899 2.953 0.053 11 0 "[ . 1 . ]" 1
74 1 11 SER H 1 11 SER QB 2.900 . 3.500 2.486 2.271 2.720 . 0 0 "[ . 1 . ]" 1
75 1 11 SER HA 1 12 GLU H 5.000 . 5.000 3.453 3.412 3.473 . 0 0 "[ . 1 . ]" 1
76 1 12 GLU H 1 12 GLU QB 2.900 . 3.500 2.325 2.310 2.355 . 0 0 "[ . 1 . ]" 1
77 1 12 GLU H 1 12 GLU QG 2.900 . 3.900 2.696 2.630 2.761 . 0 0 "[ . 1 . ]" 1
78 1 12 GLU H 1 13 CYS H 5.000 . 5.000 2.277 2.208 2.336 . 0 0 "[ . 1 . ]" 1
79 1 12 GLU HA 1 13 CYS H 5.000 . 5.000 3.507 3.473 3.525 . 0 0 "[ . 1 . ]" 1
80 1 12 GLU QB 1 13 CYS H 3.500 . 4.500 2.872 2.823 2.974 . 0 0 "[ . 1 . ]" 1
81 1 13 CYS H 1 13 CYS QB 3.500 . 4.100 2.269 2.229 2.296 . 0 0 "[ . 1 . ]" 1
82 1 13 CYS H 1 14 CYS H 5.000 . 5.000 4.653 4.604 4.684 . 0 0 "[ . 1 . ]" 1
83 1 13 CYS HA 1 14 CYS H 2.900 . 2.900 2.469 2.364 2.560 . 0 0 "[ . 1 . ]" 1
84 1 13 CYS QB 1 14 CYS H 3.500 . 4.500 3.195 3.051 3.349 . 0 0 "[ . 1 . ]" 1
85 1 13 CYS QB 1 15 GLU H 3.500 . 4.500 2.619 2.415 2.876 . 0 0 "[ . 1 . ]" 1
86 1 14 CYS H 1 14 CYS QB 2.900 . 3.500 2.384 2.047 2.764 . 0 0 "[ . 1 . ]" 1
87 1 14 CYS H 1 15 GLU H 2.900 . 2.900 2.753 2.573 2.949 0.049 9 0 "[ . 1 . ]" 1
88 1 14 CYS HA 1 15 GLU H 5.000 . 5.000 3.213 2.949 3.473 . 0 0 "[ . 1 . ]" 1
89 1 14 CYS QB 1 15 GLU H 5.000 . 6.000 3.474 2.939 3.784 . 0 0 "[ . 1 . ]" 1
90 1 15 GLU H 1 15 GLU QB 3.500 . 4.100 2.406 2.241 2.549 . 0 0 "[ . 1 . ]" 1
91 1 15 GLU H 1 15 GLU QG 3.500 . 4.500 3.455 2.895 4.121 . 0 0 "[ . 1 . ]" 1
92 1 15 GLU HA 1 16 PRO QD 2.900 . 3.900 2.089 1.879 2.218 . 0 0 "[ . 1 . ]" 1
93 1 16 PRO QD 1 17 ASP H 5.000 . 6.000 2.903 1.876 4.884 . 0 0 "[ . 1 . ]" 1
94 1 16 PRO QG 1 17 ASP H 5.000 . 6.000 3.888 3.162 4.958 . 0 0 "[ . 1 . ]" 1
95 1 17 ASP H 1 17 ASP QB 3.500 . 4.100 2.815 2.332 3.377 . 0 0 "[ . 1 . ]" 1
96 1 17 ASP H 1 18 LYS H 2.900 . 2.900 2.244 1.759 2.858 0.041 6 0 "[ . 1 . ]" 1
97 1 17 ASP HA 1 18 LYS H 5.000 . 5.000 3.392 2.997 3.584 . 0 0 "[ . 1 . ]" 1
98 1 18 LYS H 1 18 LYS QB 3.500 . 4.100 2.419 2.230 2.681 . 0 0 "[ . 1 . ]" 1
99 1 18 LYS H 1 19 CYS H 3.500 . 3.500 3.117 2.474 3.582 0.082 15 0 "[ . 1 . ]" 1
100 1 18 LYS HA 1 19 CYS H 3.500 . 3.500 2.755 2.254 3.305 . 0 0 "[ . 1 . ]" 1
101 1 19 CYS H 1 19 CYS QB 3.500 . 4.100 2.540 2.266 2.736 . 0 0 "[ . 1 . ]" 1
102 1 19 CYS H 1 20 ILE H 5.000 . 5.000 4.495 4.160 4.651 . 0 0 "[ . 1 . ]" 1
103 1 19 CYS HA 1 20 ILE H 2.900 . 2.900 2.170 2.118 2.296 . 0 0 "[ . 1 . ]" 1
104 1 20 ILE H 1 20 ILE HG12 5.000 . 5.000 3.723 2.517 4.125 . 0 0 "[ . 1 . ]" 1
105 1 20 ILE H 1 31 VAL H 3.500 . 3.500 3.395 2.976 3.551 0.051 2 0 "[ . 1 . ]" 1
106 1 20 ILE H 1 31 VAL QG 5.000 . 7.400 4.405 3.359 4.983 . 0 0 "[ . 1 . ]" 1
107 1 20 ILE HA 1 20 ILE MG 3.500 . 5.000 2.271 2.216 2.307 . 0 0 "[ . 1 . ]" 1
108 1 20 ILE HA 1 21 ILE H 2.900 . 2.900 2.320 2.282 2.412 . 0 0 "[ . 1 . ]" 1
109 1 20 ILE HB 1 21 ILE H 3.500 . 3.500 3.164 2.321 3.573 0.073 1 0 "[ . 1 . ]" 1
110 1 20 ILE HG12 1 21 ILE H 5.000 . 5.000 4.894 4.580 5.053 0.053 13 0 "[ . 1 . ]" 1
111 1 20 ILE MG 1 21 ILE H 5.000 . 6.500 2.473 1.938 3.503 . 0 0 "[ . 1 . ]" 1
112 1 21 ILE H 1 21 ILE HB 2.900 . 2.900 2.798 2.648 2.938 0.038 5 0 "[ . 1 . ]" 1
113 1 21 ILE H 1 21 ILE MD 2.900 . 4.400 1.871 1.650 2.753 0.150 5 0 "[ . 1 . ]" 1
114 1 21 ILE HA 1 21 ILE MD 3.500 . 5.000 3.557 2.504 3.719 . 0 0 "[ . 1 . ]" 1
115 1 21 ILE HA 1 22 MET H 2.900 . 2.900 2.255 2.095 2.552 . 0 0 "[ . 1 . ]" 1
116 1 21 ILE HA 1 30 TYR HA 3.500 . 3.500 3.226 2.565 3.571 0.071 12 0 "[ . 1 . ]" 1
117 1 21 ILE HA 1 30 TYR QD 2.900 . 4.900 2.746 2.221 3.874 . 0 0 "[ . 1 . ]" 1
118 1 21 ILE MD 1 30 TYR QD 3.500 . 7.900 4.838 3.463 5.331 . 0 0 "[ . 1 . ]" 1
119 1 22 MET H 1 30 TYR HA 3.500 . 3.500 2.730 1.748 3.592 0.092 12 0 "[ . 1 . ]" 1
120 1 22 MET HA 1 23 LEU H 2.900 . 2.900 2.174 2.125 2.330 . 0 0 "[ . 1 . ]" 1
121 1 22 MET HA 1 23 LEU QB 3.500 . 4.500 4.023 3.909 4.139 . 0 0 "[ . 1 . ]" 1
122 1 22 MET HA 1 30 TYR H 3.500 . 3.500 3.647 3.599 3.678 0.178 5 0 "[ . 1 . ]" 1
123 1 23 LEU H 1 23 LEU QB 2.900 . 3.500 2.682 2.558 2.792 . 0 0 "[ . 1 . ]" 1
124 1 23 LEU H 1 23 LEU HG 5.000 . 5.000 4.070 3.964 4.179 . 0 0 "[ . 1 . ]" 1
125 1 23 LEU HA 1 23 LEU QD 3.500 . 5.200 2.705 2.628 2.793 . 0 0 "[ . 1 . ]" 1
126 1 23 LEU HA 1 23 LEU HG 3.500 . 3.500 3.299 3.260 3.322 . 0 0 "[ . 1 . ]" 1
127 1 23 LEU QD 1 24 PRO HA 3.500 . 5.900 3.717 3.692 3.747 . 0 0 "[ . 1 . ]" 1
128 1 23 LEU HG 1 24 PRO HA 2.900 . 2.900 3.025 2.999 3.054 0.154 3 0 "[ . 1 . ]" 1
129 1 24 PRO HA 1 25 THR H 2.900 . 2.900 2.785 2.399 3.097 0.197 14 0 "[ . 1 . ]" 1
130 1 25 THR H 1 25 THR MG 3.500 . 5.000 3.145 2.714 3.856 . 0 0 "[ . 1 . ]" 1
131 1 25 THR H 1 26 TRP H 5.000 . 5.000 4.517 4.356 4.645 . 0 0 "[ . 1 . ]" 1
132 1 25 THR H 1 31 VAL QG 5.000 . 7.400 5.237 4.951 5.562 . 0 0 "[ . 1 . ]" 1
133 1 25 THR HA 1 25 THR MG 2.900 . 4.400 2.253 2.079 2.328 . 0 0 "[ . 1 . ]" 1
134 1 25 THR HA 1 26 TRP H 2.900 . 2.900 2.440 2.201 2.594 . 0 0 "[ . 1 . ]" 1
135 1 25 THR HB 1 26 TRP H 5.000 . 5.000 2.388 2.034 3.172 . 0 0 "[ . 1 . ]" 1
136 1 26 TRP H 1 26 TRP QB 2.900 . 3.500 2.935 2.827 2.997 . 0 0 "[ . 1 . ]" 1
137 1 26 TRP H 1 26 TRP HE1 3.500 . 3.500 3.665 3.625 3.720 0.220 8 0 "[ . 1 . ]" 1
138 1 26 TRP HA 1 26 TRP HE3 5.000 . 5.000 4.589 3.622 5.036 0.036 6 0 "[ . 1 . ]" 1
139 1 26 TRP QB 1 26 TRP HD1 2.900 . 3.900 2.807 2.730 2.852 . 0 0 "[ . 1 . ]" 1
140 1 26 TRP QB 1 26 TRP HE3 2.900 . 3.900 2.427 2.387 2.472 . 0 0 "[ . 1 . ]" 1
141 1 28 PRO HA 1 29 ARG H 2.900 . 2.900 2.152 2.125 2.180 . 0 0 "[ . 1 . ]" 1
142 1 29 ARG HA 1 30 TYR H 2.900 . 2.900 2.541 2.165 2.910 0.010 15 0 "[ . 1 . ]" 1
143 1 29 ARG HA 1 30 TYR QD 5.000 . 7.000 3.431 3.235 3.788 . 0 0 "[ . 1 . ]" 1
144 1 29 ARG QB 1 30 TYR H 5.000 . 6.000 2.301 1.675 3.084 0.125 14 0 "[ . 1 . ]" 1
145 1 29 ARG QG 1 30 TYR H 3.500 . 4.500 3.677 3.221 3.949 . 0 0 "[ . 1 . ]" 1
146 1 30 TYR H 1 30 TYR QB 3.500 . 4.100 2.604 2.244 2.891 . 0 0 "[ . 1 . ]" 1
147 1 30 TYR H 1 30 TYR QD 3.500 . 5.500 2.897 1.904 3.664 . 0 0 "[ . 1 . ]" 1
148 1 30 TYR HA 1 31 VAL H 2.900 . 2.900 2.356 2.249 2.521 . 0 0 "[ . 1 . ]" 1
149 1 30 TYR QB 1 30 TYR QD 2.900 . 5.900 2.148 2.144 2.153 . 0 0 "[ . 1 . ]" 1
150 1 30 TYR QB 1 31 VAL H 3.500 . 4.500 2.547 2.243 2.793 . 0 0 "[ . 1 . ]" 1
151 1 31 VAL H 1 31 VAL HB 3.500 . 3.500 3.102 2.884 3.585 0.085 6 0 "[ . 1 . ]" 1
152 1 31 VAL H 1 31 VAL QG 3.500 . 5.200 2.610 2.334 2.911 . 0 0 "[ . 1 . ]" 1
153 1 31 VAL HA 1 31 VAL QG 2.900 . 4.600 2.153 2.093 2.222 . 0 0 "[ . 1 . ]" 1
154 1 31 VAL HA 1 32 CYS H 2.900 . 2.900 2.168 2.109 2.242 . 0 0 "[ . 1 . ]" 1
155 1 31 VAL QG 1 32 CYS H 3.500 . 5.900 2.472 2.077 2.843 . 0 0 "[ . 1 . ]" 1
156 1 31 VAL QG 1 33 SER QB 5.000 . 8.400 4.426 3.341 5.312 . 0 0 "[ . 1 . ]" 1
157 1 32 CYS H 1 32 CYS QB 3.500 . 4.100 2.442 2.298 2.632 . 0 0 "[ . 1 . ]" 1
158 1 32 CYS HA 1 33 SER H 2.900 . 2.900 2.159 2.131 2.197 . 0 0 "[ . 1 . ]" 1
159 1 32 CYS QB 1 33 SER H 5.000 . 6.000 3.246 2.982 3.656 . 0 0 "[ . 1 . ]" 1
160 1 33 SER H 1 34 VAL H 2.900 . 2.900 2.330 2.022 2.702 . 0 0 "[ . 1 . ]" 1
161 1 33 SER HA 1 34 VAL H 2.900 . 2.900 3.056 3.023 3.084 0.184 1 0 "[ . 1 . ]" 1
162 1 33 SER QB 1 34 VAL H 2.900 . 3.900 3.632 3.590 3.672 . 0 0 "[ . 1 . ]" 1
163 1 34 VAL H 1 34 VAL HB 3.500 . 3.500 3.124 2.938 3.620 0.120 8 0 "[ . 1 . ]" 1
164 1 34 VAL H 1 34 VAL QG 2.900 . 4.600 2.872 1.792 3.280 0.008 16 0 "[ . 1 . ]" 1
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