NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380359 |
1idl   |
5024 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1idl
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 205
_Distance_constraint_stats_list.Viol_count 369
_Distance_constraint_stats_list.Viol_total 715.235
_Distance_constraint_stats_list.Viol_max 0.461
_Distance_constraint_stats_list.Viol_rms 0.0387
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0969
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.712 0.265 15 0 "[ . 1 . 2]"
1 3 CYS 3.251 0.274 15 0 "[ . 1 . 2]"
1 4 HIS 2.593 0.261 19 0 "[ . 1 . 2]"
1 5 THR 1.356 0.142 8 0 "[ . 1 . 2]"
1 6 THR 0.098 0.098 16 0 "[ . 1 . 2]"
1 7 ALA 0.673 0.175 20 0 "[ . 1 . 2]"
1 8 THR 0.462 0.175 20 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.037 0.037 18 0 "[ . 1 . 2]"
1 11 ILE 1.840 0.303 17 0 "[ . 1 . 2]"
1 12 SER 2.839 0.303 17 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 VAL 0.257 0.080 3 0 "[ . 1 . 2]"
1 15 THR 1.944 0.274 15 0 "[ . 1 . 2]"
1 16 CYS 0.027 0.027 19 0 "[ . 1 . 2]"
1 18 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 1.978 0.245 7 0 "[ . 1 . 2]"
1 22 LEU 0.754 0.163 6 0 "[ . 1 . 2]"
1 23 CYS 0.196 0.066 3 0 "[ . 1 . 2]"
1 24 TYR 1.938 0.176 16 0 "[ . 1 . 2]"
1 25 ARG 2.516 0.252 19 0 "[ . 1 . 2]"
1 26 LYS 1.262 0.231 4 0 "[ . 1 . 2]"
1 27 MET 4.186 0.330 5 0 "[ . 1 . 2]"
1 28 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 0.203 0.079 11 0 "[ . 1 . 2]"
1 34 SER 0.203 0.079 11 0 "[ . 1 . 2]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.117 0.087 12 0 "[ . 1 . 2]"
1 38 LYS 0.117 0.087 12 0 "[ . 1 . 2]"
1 39 VAL 0.370 0.228 16 0 "[ . 1 . 2]"
1 40 VAL 1.433 0.248 6 0 "[ . 1 . 2]"
1 41 GLU 0.619 0.156 4 0 "[ . 1 . 2]"
1 42 LEU 1.244 0.252 19 0 "[ . 1 . 2]"
1 43 GLY 1.023 0.290 17 0 "[ . 1 . 2]"
1 44 CYS 0.879 0.290 17 0 "[ . 1 . 2]"
1 45 ALA 2.727 0.234 5 0 "[ . 1 . 2]"
1 46 ALA 8.076 0.461 17 0 "[ . 1 . 2]"
1 47 THR 8.522 0.461 17 0 "[ . 1 . 2]"
1 48 CYS 0.500 0.211 14 0 "[ . 1 . 2]"
1 49 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 GLU 1.050 0.221 5 0 "[ . 1 . 2]"
1 57 VAL 2.098 0.330 5 0 "[ . 1 . 2]"
1 58 THR 0.599 0.231 4 0 "[ . 1 . 2]"
1 59 CYS 1.332 0.180 20 0 "[ . 1 . 2]"
1 60 CYS 3.604 0.333 13 0 "[ . 1 . 2]"
1 61 SER 2.015 0.333 13 0 "[ . 1 . 2]"
1 62 THR 0.961 0.223 2 0 "[ . 1 . 2]"
1 63 ASP 1.140 0.265 15 0 "[ . 1 . 2]"
1 64 LYS 1.725 0.204 19 0 "[ . 1 . 2]"
1 65 CYS 1.098 0.141 6 0 "[ . 1 . 2]"
1 66 ASN 0.495 0.130 11 0 "[ . 1 . 2]"
1 67 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 ARG 0.000 0.000 . 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 ILE MD 1 62 THR H 5.000 . 5.000 3.963 3.308 4.271 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HB 4.000 . 4.000 3.534 2.238 3.944 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 2 VAL QG 4.000 . 4.000 2.370 1.828 2.742 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 63 ASP HA 5.000 . 5.000 4.238 1.999 5.265 0.265 15 0 "[ . 1 . 2]" 1
5 1 2 VAL HA 1 3 CYS H 5.000 . 5.000 2.986 2.209 3.627 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS H 1 15 THR HA 5.000 . 5.000 5.032 4.455 5.274 0.274 15 0 "[ . 1 . 2]" 1
7 1 3 CYS HA 1 4 HIS H 5.000 . 5.000 3.028 1.943 3.574 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS QB 1 4 HIS H 4.000 . 4.000 1.968 1.539 3.783 0.261 19 0 "[ . 1 . 2]" 1
9 1 4 HIS H 1 4 HIS HD1 4.000 . 4.000 2.542 1.886 3.682 . 0 0 "[ . 1 . 2]" 1
10 1 4 HIS H 1 15 THR HG1 5.000 . 5.000 4.002 3.788 4.283 . 0 0 "[ . 1 . 2]" 1
11 1 4 HIS H 1 64 LYS HA 5.000 . 5.000 4.686 3.871 5.204 0.204 19 0 "[ . 1 . 2]" 1
12 1 4 HIS HA 1 5 THR H 4.000 . 4.000 2.581 2.060 3.583 . 0 0 "[ . 1 . 2]" 1
13 1 4 HIS HA 1 64 LYS H 5.000 . 5.000 3.612 1.987 5.120 0.120 9 0 "[ . 1 . 2]" 1
14 1 4 HIS HA 1 64 LYS HA 5.000 . 5.000 3.621 1.627 4.995 0.173 18 0 "[ . 1 . 2]" 1
15 1 4 HIS QB 1 5 THR H 5.000 . 5.000 3.175 1.746 3.978 0.054 6 0 "[ . 1 . 2]" 1
16 1 4 HIS HD1 1 66 ASN H 5.000 . 5.000 4.087 3.142 5.015 0.015 18 0 "[ . 1 . 2]" 1
17 1 5 THR H 1 5 THR HA 3.000 . 3.000 2.733 2.254 2.935 . 0 0 "[ . 1 . 2]" 1
18 1 5 THR H 1 5 THR HB 4.000 . 4.000 2.686 2.010 3.712 . 0 0 "[ . 1 . 2]" 1
19 1 5 THR H 1 5 THR HG1 4.000 . 4.000 2.986 2.576 3.343 . 0 0 "[ . 1 . 2]" 1
20 1 5 THR H 1 12 SER H 5.000 . 5.000 4.959 4.313 5.142 0.142 8 0 "[ . 1 . 2]" 1
21 1 5 THR HA 1 5 THR HB 3.000 . 3.000 2.883 2.371 3.032 0.032 7 0 "[ . 1 . 2]" 1
22 1 5 THR HA 1 6 THR H 5.000 . 5.000 2.759 2.124 3.574 . 0 0 "[ . 1 . 2]" 1
23 1 5 THR HA 1 7 ALA H 5.000 . 5.000 4.105 3.276 4.961 . 0 0 "[ . 1 . 2]" 1
24 1 5 THR HB 1 65 CYS QB 5.000 . 5.000 4.644 4.242 4.865 . 0 0 "[ . 1 . 2]" 1
25 1 5 THR HG1 1 7 ALA H 3.000 . 3.000 1.955 1.752 2.306 0.048 4 0 "[ . 1 . 2]" 1
26 1 5 THR HG1 1 12 SER H 4.000 . 4.000 2.744 1.924 3.292 . 0 0 "[ . 1 . 2]" 1
27 1 6 THR H 1 7 ALA H 4.000 . 4.000 2.598 1.702 3.245 0.098 16 0 "[ . 1 . 2]" 1
28 1 6 THR HA 1 7 ALA H 4.000 . 4.000 2.961 2.677 3.549 . 0 0 "[ . 1 . 2]" 1
29 1 7 ALA H 1 8 THR H 4.000 . 4.000 3.354 2.070 4.175 0.175 20 0 "[ . 1 . 2]" 1
30 1 7 ALA HA 1 8 THR H 5.000 . 5.000 3.104 2.216 3.567 . 0 0 "[ . 1 . 2]" 1
31 1 8 THR HA 1 9 SER H 5.000 . 5.000 3.244 2.315 3.611 . 0 0 "[ . 1 . 2]" 1
32 1 10 PRO HA 1 11 ILE H 4.000 . 4.000 3.274 2.161 3.582 . 0 0 "[ . 1 . 2]" 1
33 1 10 PRO QB 1 11 ILE H 4.000 . 4.000 2.768 1.763 3.786 0.037 18 0 "[ . 1 . 2]" 1
34 1 11 ILE H 1 11 ILE HB 4.000 . 4.000 3.400 2.388 3.942 . 0 0 "[ . 1 . 2]" 1
35 1 11 ILE H 1 11 ILE MD 4.000 . 4.000 2.888 1.861 3.542 . 0 0 "[ . 1 . 2]" 1
36 1 11 ILE H 1 11 ILE QG . . 4.000 2.390 1.795 3.091 0.005 7 0 "[ . 1 . 2]" 1
37 1 11 ILE H 1 12 SER H 4.000 . 4.000 3.826 2.937 4.303 0.303 17 0 "[ . 1 . 2]" 1
38 1 11 ILE HA 1 12 SER H 4.000 . 4.000 2.863 2.133 3.581 . 0 0 "[ . 1 . 2]" 1
39 1 11 ILE HB 1 12 SER H 4.000 . 4.000 2.615 1.722 4.065 0.078 3 0 "[ . 1 . 2]" 1
40 1 11 ILE QG 1 12 SER H 4.000 . 4.000 2.591 1.904 3.164 . 0 0 "[ . 1 . 2]" 1
41 1 12 SER HA 1 13 ALA H 5.000 . 5.000 2.650 2.187 3.530 . 0 0 "[ . 1 . 2]" 1
42 1 13 ALA HA 1 14 VAL H 5.000 . 5.000 2.924 2.212 3.577 . 0 0 "[ . 1 . 2]" 1
43 1 14 VAL HA 1 15 THR H 4.000 . 4.000 2.660 2.125 3.596 . 0 0 "[ . 1 . 2]" 1
44 1 14 VAL HB 1 15 THR H 4.000 . 4.000 3.642 1.931 4.080 0.080 3 0 "[ . 1 . 2]" 1
45 1 14 VAL QG 1 15 THR H 4.000 . 4.000 2.317 1.768 3.106 0.032 13 0 "[ . 1 . 2]" 1
46 1 15 THR H 1 15 THR HA 3.000 . 3.000 2.763 2.241 2.943 . 0 0 "[ . 1 . 2]" 1
47 1 15 THR H 1 15 THR HB 4.000 . 4.000 3.515 2.449 4.014 0.014 13 0 "[ . 1 . 2]" 1
48 1 15 THR H 1 15 THR HG1 4.000 . 4.000 2.814 1.944 3.340 . 0 0 "[ . 1 . 2]" 1
49 1 15 THR HA 1 16 CYS H 5.000 . 5.000 3.108 2.132 3.565 . 0 0 "[ . 1 . 2]" 1
50 1 15 THR HB 1 16 CYS QB 5.000 . 5.000 3.746 3.040 4.584 . 0 0 "[ . 1 . 2]" 1
51 1 15 THR HG1 1 16 CYS H 4.000 . 4.000 2.584 1.773 3.300 0.027 19 0 "[ . 1 . 2]" 1
52 1 18 PRO HA 1 19 GLY H 5.000 . 5.000 2.631 2.149 3.538 . 0 0 "[ . 1 . 2]" 1
53 1 19 GLY H 1 20 GLU H 5.000 . 5.000 4.192 2.113 4.628 . 0 0 "[ . 1 . 2]" 1
54 1 19 GLY QA 1 20 GLU H 4.000 . 4.000 2.258 2.100 2.814 . 0 0 "[ . 1 . 2]" 1
55 1 20 GLU H 1 20 GLU QG . . 3.000 2.379 1.995 2.749 . 0 0 "[ . 1 . 2]" 1
56 1 20 GLU HA 1 21 ASN H 4.000 . 4.000 2.850 2.185 3.551 . 0 0 "[ . 1 . 2]" 1
57 1 21 ASN H 1 22 LEU H 5.000 . 5.000 2.930 1.749 4.632 0.051 14 0 "[ . 1 . 2]" 1
58 1 21 ASN H 1 46 ALA HA 4.000 . 4.000 4.096 3.989 4.245 0.245 7 0 "[ . 1 . 2]" 1
59 1 21 ASN H 1 60 CYS QB 5.000 . 5.000 4.532 4.203 4.809 . 0 0 "[ . 1 . 2]" 1
60 1 21 ASN HA 1 22 LEU H 5.000 . 5.000 3.064 2.165 3.564 . 0 0 "[ . 1 . 2]" 1
61 1 22 LEU H 1 22 LEU QD 5.000 . 5.000 2.562 1.860 3.766 . 0 0 "[ . 1 . 2]" 1
62 1 22 LEU H 1 22 LEU HG 5.000 . 5.000 3.716 1.934 4.780 . 0 0 "[ . 1 . 2]" 1
63 1 22 LEU H 1 45 ALA H 5.000 . 5.000 4.603 2.969 5.163 0.163 6 0 "[ . 1 . 2]" 1
64 1 22 LEU HA 1 23 CYS H 5.000 . 5.000 2.943 2.153 3.584 . 0 0 "[ . 1 . 2]" 1
65 1 23 CYS HA 1 24 TYR H 4.000 . 4.000 2.478 2.077 2.986 . 0 0 "[ . 1 . 2]" 1
66 1 23 CYS HA 1 44 CYS HA 5.000 . 5.000 2.479 1.734 4.498 0.066 3 0 "[ . 1 . 2]" 1
67 1 23 CYS HA 1 45 ALA H 5.000 . 5.000 3.730 2.262 5.057 0.057 19 0 "[ . 1 . 2]" 1
68 1 23 CYS QB 1 24 TYR H 4.000 . 4.000 3.636 2.091 3.909 . 0 0 "[ . 1 . 2]" 1
69 1 24 TYR H 1 24 TYR QB . . 3.000 2.544 2.161 2.854 . 0 0 "[ . 1 . 2]" 1
70 1 24 TYR H 1 24 TYR QD 5.000 . 5.000 2.690 1.770 4.391 0.030 20 0 "[ . 1 . 2]" 1
71 1 24 TYR H 1 43 GLY H 4.000 . 4.000 3.754 2.211 4.139 0.139 8 0 "[ . 1 . 2]" 1
72 1 24 TYR H 1 44 CYS HA 4.000 . 4.000 3.219 2.179 4.104 0.104 11 0 "[ . 1 . 2]" 1
73 1 24 TYR HA 1 25 ARG H 4.000 . 4.000 2.349 2.185 2.701 . 0 0 "[ . 1 . 2]" 1
74 1 24 TYR HA 1 25 ARG QG 4.000 . 4.000 3.259 2.869 3.745 . 0 0 "[ . 1 . 2]" 1
75 1 24 TYR HA 1 59 CYS HA 5.000 . 5.000 4.598 3.886 5.107 0.107 4 0 "[ . 1 . 2]" 1
76 1 24 TYR HA 1 60 CYS H 5.000 . 5.000 4.922 4.079 5.176 0.176 16 0 "[ . 1 . 2]" 1
77 1 24 TYR QB 1 25 ARG H 4.000 . 4.000 2.516 2.030 3.294 . 0 0 "[ . 1 . 2]" 1
78 1 24 TYR QD 1 44 CYS H 4.000 . 4.000 3.141 1.937 4.072 0.072 19 0 "[ . 1 . 2]" 1
79 1 24 TYR QD 1 45 ALA H 4.000 . 4.000 3.182 2.083 4.078 0.078 9 0 "[ . 1 . 2]" 1
80 1 25 ARG H 1 25 ARG QG 5.000 . 5.000 2.558 1.906 3.294 . 0 0 "[ . 1 . 2]" 1
81 1 25 ARG H 1 57 VAL QG 5.000 . 5.000 3.263 2.653 3.651 . 0 0 "[ . 1 . 2]" 1
82 1 25 ARG H 1 59 CYS HA 5.000 . 5.000 4.809 3.603 5.180 0.180 20 0 "[ . 1 . 2]" 1
83 1 25 ARG HA 1 26 LYS H 4.000 . 4.000 2.451 2.084 2.804 . 0 0 "[ . 1 . 2]" 1
84 1 25 ARG HA 1 42 LEU HA 4.000 . 4.000 3.885 2.790 4.252 0.252 19 0 "[ . 1 . 2]" 1
85 1 25 ARG QG 1 26 LYS H 5.000 . 5.000 4.459 4.017 4.658 . 0 0 "[ . 1 . 2]" 1
86 1 25 ARG QG 1 64 LYS HA 5.000 . 5.000 4.138 2.108 4.807 . 0 0 "[ . 1 . 2]" 1
87 1 25 ARG QG 1 65 CYS QB 5.000 . 5.000 2.958 1.659 4.193 0.141 6 0 "[ . 1 . 2]" 1
88 1 26 LYS H 1 26 LYS QG 5.000 . 5.000 3.025 1.701 4.224 0.099 18 0 "[ . 1 . 2]" 1
89 1 26 LYS H 1 41 GLU H 4.000 . 4.000 3.513 1.878 4.156 0.156 4 0 "[ . 1 . 2]" 1
90 1 26 LYS HA 1 26 LYS QG 4.000 . 4.000 2.809 2.016 3.341 . 0 0 "[ . 1 . 2]" 1
91 1 26 LYS HA 1 27 MET H 4.000 . 4.000 2.343 2.116 3.542 . 0 0 "[ . 1 . 2]" 1
92 1 26 LYS HA 1 57 VAL HA 5.000 . 5.000 3.914 1.823 4.800 . 0 0 "[ . 1 . 2]" 1
93 1 26 LYS HA 1 58 THR H 4.000 . 4.000 3.563 1.867 4.231 0.231 4 0 "[ . 1 . 2]" 1
94 1 26 LYS QB 1 57 VAL H 5.000 . 5.000 3.817 1.881 4.573 . 0 0 "[ . 1 . 2]" 1
95 1 27 MET H 1 27 MET QG 4.000 . 4.000 3.238 1.952 3.797 . 0 0 "[ . 1 . 2]" 1
96 1 27 MET H 1 56 GLU H 5.000 . 5.000 4.482 2.358 5.221 0.221 5 0 "[ . 1 . 2]" 1
97 1 27 MET H 1 57 VAL HA 4.000 . 4.000 3.855 2.231 4.330 0.330 5 0 "[ . 1 . 2]" 1
98 1 27 MET HA 1 28 TRP H 4.000 . 4.000 2.783 2.134 3.568 . 0 0 "[ . 1 . 2]" 1
99 1 27 MET HA 1 39 VAL QG 5.000 . 5.000 3.358 2.605 3.847 . 0 0 "[ . 1 . 2]" 1
100 1 27 MET HA 1 40 VAL HA 4.000 . 4.000 3.597 1.957 4.248 0.248 6 0 "[ . 1 . 2]" 1
101 1 27 MET QB 1 56 GLU HA 4.000 . 4.000 3.043 1.832 3.834 . 0 0 "[ . 1 . 2]" 1
102 1 28 TRP HA 1 29 CYS H 4.000 . 4.000 2.609 2.142 3.509 . 0 0 "[ . 1 . 2]" 1
103 1 29 CYS HA 1 30 ASP H 5.000 . 5.000 2.757 2.129 3.577 . 0 0 "[ . 1 . 2]" 1
104 1 30 ASP HA 1 31 ALA H 5.000 . 5.000 2.922 2.149 3.577 . 0 0 "[ . 1 . 2]" 1
105 1 30 ASP QB 1 31 ALA H 5.000 . 5.000 3.108 1.969 4.029 . 0 0 "[ . 1 . 2]" 1
106 1 31 ALA HA 1 32 PHE H 5.000 . 5.000 3.255 2.158 3.572 . 0 0 "[ . 1 . 2]" 1
107 1 32 PHE H 1 33 CYS H 5.000 . 5.000 3.590 1.934 4.641 . 0 0 "[ . 1 . 2]" 1
108 1 32 PHE HA 1 33 CYS H 4.000 . 4.000 2.595 2.132 3.561 . 0 0 "[ . 1 . 2]" 1
109 1 33 CYS H 1 34 SER H 3.000 . 3.000 2.840 2.474 3.079 0.079 11 0 "[ . 1 . 2]" 1
110 1 33 CYS HA 1 34 SER H 5.000 . 5.000 3.169 2.493 3.574 . 0 0 "[ . 1 . 2]" 1
111 1 33 CYS HA 1 35 SER QB 4.000 . 4.000 3.664 3.358 3.783 . 0 0 "[ . 1 . 2]" 1
112 1 33 CYS QB 1 35 SER QB 5.000 . 5.000 3.598 2.839 4.021 . 0 0 "[ . 1 . 2]" 1
113 1 34 SER H 1 35 SER H 5.000 . 5.000 2.908 2.625 3.658 . 0 0 "[ . 1 . 2]" 1
114 1 35 SER H 1 35 SER QB 3.000 . 3.000 2.320 2.016 2.660 . 0 0 "[ . 1 . 2]" 1
115 1 36 ARG H 1 36 ARG QB . . 3.000 2.569 2.168 2.859 . 0 0 "[ . 1 . 2]" 1
116 1 36 ARG H 1 36 ARG QG 5.000 . 5.000 3.443 1.906 4.282 . 0 0 "[ . 1 . 2]" 1
117 1 36 ARG H 1 37 GLY H 5.000 . 5.000 3.468 1.897 4.649 . 0 0 "[ . 1 . 2]" 1
118 1 37 GLY H 1 38 LYS H 4.000 . 4.000 3.081 1.833 4.087 0.087 12 0 "[ . 1 . 2]" 1
119 1 37 GLY QA 1 38 LYS H 5.000 . 5.000 2.468 2.109 2.930 . 0 0 "[ . 1 . 2]" 1
120 1 38 LYS H 1 38 LYS QG 4.000 . 4.000 2.795 1.955 3.696 . 0 0 "[ . 1 . 2]" 1
121 1 38 LYS H 1 39 VAL H 5.000 . 5.000 3.527 1.918 4.657 . 0 0 "[ . 1 . 2]" 1
122 1 38 LYS HA 1 39 VAL H 4.000 . 4.000 2.808 2.147 3.553 . 0 0 "[ . 1 . 2]" 1
123 1 39 VAL H 1 39 VAL HB 4.000 . 4.000 3.424 2.713 3.876 . 0 0 "[ . 1 . 2]" 1
124 1 39 VAL H 1 39 VAL QG 4.000 . 4.000 2.432 1.998 3.012 . 0 0 "[ . 1 . 2]" 1
125 1 39 VAL HA 1 40 VAL H 4.000 . 4.000 2.760 2.109 3.589 . 0 0 "[ . 1 . 2]" 1
126 1 39 VAL HB 1 40 VAL H 4.000 . 4.000 3.503 1.920 4.228 0.228 16 0 "[ . 1 . 2]" 1
127 1 39 VAL QG 1 68 HIS H 4.000 . 4.000 2.790 2.371 3.158 . 0 0 "[ . 1 . 2]" 1
128 1 39 VAL QG 1 68 HIS HD1 5.000 . 5.000 2.554 1.833 3.270 . 0 0 "[ . 1 . 2]" 1
129 1 40 VAL H 1 40 VAL HB 4.000 . 4.000 3.503 2.487 3.993 . 0 0 "[ . 1 . 2]" 1
130 1 40 VAL H 1 40 VAL QG 4.000 . 4.000 2.344 1.824 3.243 . 0 0 "[ . 1 . 2]" 1
131 1 40 VAL HA 1 41 GLU H 4.000 . 4.000 2.624 2.130 3.583 . 0 0 "[ . 1 . 2]" 1
132 1 41 GLU HA 1 42 LEU H 5.000 . 5.000 2.999 2.166 3.591 . 0 0 "[ . 1 . 2]" 1
133 1 42 LEU H 1 42 LEU HG 5.000 . 5.000 3.621 2.036 5.041 0.041 6 0 "[ . 1 . 2]" 1
134 1 42 LEU HA 1 43 GLY H 5.000 . 5.000 2.535 2.144 3.575 . 0 0 "[ . 1 . 2]" 1
135 1 43 GLY H 1 44 CYS H 4.000 . 4.000 3.315 1.756 4.290 0.290 17 0 "[ . 1 . 2]" 1
136 1 43 GLY QA 1 44 CYS H 4.000 . 4.000 2.302 2.098 2.947 . 0 0 "[ . 1 . 2]" 1
137 1 44 CYS HA 1 45 ALA H 4.000 . 4.000 2.429 2.065 3.564 . 0 0 "[ . 1 . 2]" 1
138 1 44 CYS QB 1 45 ALA H 4.000 . 4.000 3.647 2.586 3.923 . 0 0 "[ . 1 . 2]" 1
139 1 45 ALA HA 1 46 ALA H 5.000 . 5.000 2.784 2.139 3.566 . 0 0 "[ . 1 . 2]" 1
140 1 45 ALA HA 1 47 THR H 4.000 . 4.000 4.053 3.624 4.234 0.234 5 0 "[ . 1 . 2]" 1
141 1 45 ALA MB 1 47 THR H 5.000 . 5.000 2.909 2.151 4.114 . 0 0 "[ . 1 . 2]" 1
142 1 46 ALA H 1 47 THR H 5.000 . 5.000 2.909 1.797 3.747 0.003 14 0 "[ . 1 . 2]" 1
143 1 46 ALA HA 1 47 THR H 4.000 . 4.000 2.978 2.395 3.569 . 0 0 "[ . 1 . 2]" 1
144 1 46 ALA HA 1 47 THR HB 4.000 . 4.000 4.307 4.037 4.461 0.461 17 0 "[ . 1 . 2]" 1
145 1 46 ALA MB 1 47 THR H 5.000 . 5.000 3.351 2.156 3.715 . 0 0 "[ . 1 . 2]" 1
146 1 47 THR H 1 47 THR HB 4.000 . 4.000 3.080 2.119 3.471 . 0 0 "[ . 1 . 2]" 1
147 1 47 THR HA 1 48 CYS H 4.000 . 4.000 3.149 2.345 3.578 . 0 0 "[ . 1 . 2]" 1
148 1 47 THR HB 1 48 CYS H 4.000 . 4.000 3.441 1.943 4.211 0.211 14 0 "[ . 1 . 2]" 1
149 1 47 THR HG1 1 48 CYS H 4.000 . 4.000 2.447 1.922 3.263 . 0 0 "[ . 1 . 2]" 1
150 1 48 CYS QB 1 59 CYS H 5.000 . 5.000 3.819 1.879 4.567 . 0 0 "[ . 1 . 2]" 1
151 1 49 PRO HA 1 50 SER H 4.000 . 4.000 3.113 2.190 3.578 . 0 0 "[ . 1 . 2]" 1
152 1 49 PRO QB 1 50 SER H 4.000 . 4.000 2.774 1.843 3.685 . 0 0 "[ . 1 . 2]" 1
153 1 50 SER H 1 50 SER HA 3.000 . 3.000 2.698 2.261 2.946 . 0 0 "[ . 1 . 2]" 1
154 1 50 SER H 1 51 LYS H 5.000 . 5.000 3.824 1.934 4.663 . 0 0 "[ . 1 . 2]" 1
155 1 50 SER HA 1 51 LYS H 5.000 . 5.000 2.828 2.140 3.543 . 0 0 "[ . 1 . 2]" 1
156 1 51 LYS H 1 51 LYS QG 5.000 . 5.000 3.628 2.617 4.252 . 0 0 "[ . 1 . 2]" 1
157 1 51 LYS HA 1 52 LYS H 4.000 . 4.000 2.548 2.138 3.564 . 0 0 "[ . 1 . 2]" 1
158 1 51 LYS HA 1 56 GLU QB 4.000 . 4.000 3.415 2.800 3.801 . 0 0 "[ . 1 . 2]" 1
159 1 52 LYS H 1 52 LYS HA 3.000 . 3.000 2.753 2.274 2.948 . 0 0 "[ . 1 . 2]" 1
160 1 52 LYS H 1 52 LYS QG 5.000 . 5.000 3.486 2.054 4.425 . 0 0 "[ . 1 . 2]" 1
161 1 52 LYS H 1 55 GLU QG 4.000 . 4.000 3.376 1.965 3.689 . 0 0 "[ . 1 . 2]" 1
162 1 53 PRO HA 1 54 TYR H 5.000 . 5.000 3.307 2.204 3.589 . 0 0 "[ . 1 . 2]" 1
163 1 54 TYR H 1 54 TYR QE 5.000 . 5.000 4.202 3.746 4.845 . 0 0 "[ . 1 . 2]" 1
164 1 54 TYR HA 1 55 GLU H 5.000 . 5.000 3.211 2.214 3.572 . 0 0 "[ . 1 . 2]" 1
165 1 55 GLU H 1 55 GLU QG 4.000 . 4.000 2.619 1.912 3.580 . 0 0 "[ . 1 . 2]" 1
166 1 55 GLU HA 1 56 GLU H 5.000 . 5.000 2.724 2.081 3.570 . 0 0 "[ . 1 . 2]" 1
167 1 55 GLU QB 1 56 GLU HA 5.000 . 5.000 4.064 3.667 4.548 . 0 0 "[ . 1 . 2]" 1
168 1 55 GLU QG 1 56 GLU H 5.000 . 5.000 3.395 1.887 4.452 . 0 0 "[ . 1 . 2]" 1
169 1 56 GLU H 1 56 GLU QG 4.000 . 4.000 3.005 1.978 3.750 . 0 0 "[ . 1 . 2]" 1
170 1 56 GLU HA 1 57 VAL H 4.000 . 4.000 2.738 2.126 3.561 . 0 0 "[ . 1 . 2]" 1
171 1 57 VAL H 1 57 VAL HB 4.000 . 4.000 3.123 2.563 3.702 . 0 0 "[ . 1 . 2]" 1
172 1 57 VAL H 1 57 VAL QG 4.000 . 4.000 2.243 1.775 3.042 0.025 10 0 "[ . 1 . 2]" 1
173 1 57 VAL HA 1 58 THR H 4.000 . 4.000 2.893 2.166 3.557 . 0 0 "[ . 1 . 2]" 1
174 1 58 THR H 1 58 THR HB 4.000 . 4.000 3.624 2.564 4.039 0.039 3 0 "[ . 1 . 2]" 1
175 1 58 THR HA 1 59 CYS H 4.000 . 4.000 2.760 2.141 3.567 . 0 0 "[ . 1 . 2]" 1
176 1 59 CYS HA 1 60 CYS H 4.000 . 4.000 2.496 2.103 3.582 . 0 0 "[ . 1 . 2]" 1
177 1 59 CYS QB 1 60 CYS H 4.000 . 4.000 2.826 1.925 3.703 . 0 0 "[ . 1 . 2]" 1
178 1 60 CYS H 1 61 SER H 4.000 . 4.000 3.591 1.915 4.333 0.333 13 0 "[ . 1 . 2]" 1
179 1 60 CYS HA 1 61 SER H 5.000 . 5.000 2.698 2.102 3.570 . 0 0 "[ . 1 . 2]" 1
180 1 60 CYS HA 1 62 THR H 4.000 . 4.000 3.936 3.236 4.223 0.223 2 0 "[ . 1 . 2]" 1
181 1 60 CYS QB 1 61 SER H 4.000 . 4.000 2.789 1.771 3.599 0.029 19 0 "[ . 1 . 2]" 1
182 1 61 SER H 1 62 THR H 4.000 . 4.000 2.577 1.836 3.413 . 0 0 "[ . 1 . 2]" 1
183 1 61 SER HA 1 62 THR H 4.000 . 4.000 3.232 2.745 3.569 . 0 0 "[ . 1 . 2]" 1
184 1 62 THR H 1 62 THR HA 3.000 . 3.000 2.824 2.282 2.942 . 0 0 "[ . 1 . 2]" 1
185 1 62 THR H 1 62 THR HB 4.000 . 4.000 3.407 2.702 3.870 . 0 0 "[ . 1 . 2]" 1
186 1 62 THR HA 1 63 ASP H 5.000 . 5.000 2.906 2.161 3.571 . 0 0 "[ . 1 . 2]" 1
187 1 63 ASP HA 1 64 LYS H 4.000 . 4.000 2.473 2.106 3.233 . 0 0 "[ . 1 . 2]" 1
188 1 63 ASP HA 1 65 CYS H 5.000 . 5.000 4.568 3.344 5.091 0.091 12 0 "[ . 1 . 2]" 1
189 1 63 ASP QB 1 64 LYS H 4.000 . 4.000 2.571 1.783 3.622 0.017 2 0 "[ . 1 . 2]" 1
190 1 64 LYS H 1 64 LYS QG 5.000 . 5.000 3.013 1.884 4.422 . 0 0 "[ . 1 . 2]" 1
191 1 64 LYS H 1 65 CYS H 4.000 . 4.000 3.389 2.565 4.107 0.107 18 0 "[ . 1 . 2]" 1
192 1 64 LYS HA 1 65 CYS H 4.000 . 4.000 3.508 3.213 3.580 . 0 0 "[ . 1 . 2]" 1
193 1 64 LYS HA 1 65 CYS QB 5.000 . 5.000 4.000 3.619 4.592 . 0 0 "[ . 1 . 2]" 1
194 1 64 LYS HA 1 66 ASN H 4.000 . 4.000 3.783 3.269 4.130 0.130 11 0 "[ . 1 . 2]" 1
195 1 64 LYS QB 1 65 CYS QB 5.000 . 5.000 4.080 3.936 4.217 . 0 0 "[ . 1 . 2]" 1
196 1 65 CYS H 1 66 ASN H 4.000 . 4.000 2.995 2.572 3.711 . 0 0 "[ . 1 . 2]" 1
197 1 65 CYS HA 1 66 ASN H 4.000 . 4.000 3.342 2.875 3.609 . 0 0 "[ . 1 . 2]" 1
198 1 65 CYS QB 1 66 ASN HA 5.000 . 5.000 4.426 3.693 4.861 . 0 0 "[ . 1 . 2]" 1
199 1 66 ASN QB 1 68 HIS H 4.000 . 4.000 3.323 2.796 3.672 . 0 0 "[ . 1 . 2]" 1
200 1 67 PRO HA 1 68 HIS H 4.000 . 4.000 3.106 2.504 3.598 . 0 0 "[ . 1 . 2]" 1
201 1 69 PRO HA 1 70 LYS H 4.000 . 4.000 2.782 2.145 3.575 . 0 0 "[ . 1 . 2]" 1
202 1 70 LYS HA 1 71 GLN H 5.000 . 5.000 2.704 2.141 3.566 . 0 0 "[ . 1 . 2]" 1
203 1 71 GLN H 1 71 GLN QG 5.000 . 5.000 3.163 2.011 4.244 . 0 0 "[ . 1 . 2]" 1
204 1 71 GLN HA 1 72 ARG H 5.000 . 5.000 2.806 2.141 3.570 . 0 0 "[ . 1 . 2]" 1
205 1 72 ARG H 1 72 ARG QG 5.000 . 5.000 3.410 1.991 4.380 . 0 0 "[ . 1 . 2]" 1
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