NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380280 |
1idi   |
5024 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1idi
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 40
_Distance_constraint_stats_list.Viol_total 23.006
_Distance_constraint_stats_list.Viol_max 3.405
_Distance_constraint_stats_list.Viol_rms 0.3957
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1122
_Distance_constraint_stats_list.Viol_average_violations_only 0.5751
_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 VAL 0.025 0.025 1 0 "[ ]"
1 3 CYS 0.771 0.771 1 1 [+]
1 4 HIS 4.058 3.405 1 1 [+]
1 5 THR 3.136 2.182 1 1 [+]
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.536 0.536 1 1 [+]
1 8 THR 0.000 0.000 . 0 "[ ]"
1 9 SER 0.000 0.000 . 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 ILE 0.567 0.567 1 1 [+]
1 12 SER 0.916 0.567 1 1 [+]
1 13 ALA 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.242 0.242 1 0 "[ ]"
1 15 THR 1.069 0.771 1 1 [+]
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 18 PRO 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.000 0.000 . 0 "[ ]"
1 20 GLU 0.000 0.000 . 0 "[ ]"
1 21 ASN 0.295 0.295 1 0 "[ ]"
1 22 LEU 0.000 0.000 . 0 "[ ]"
1 23 CYS 0.000 0.000 . 0 "[ ]"
1 24 TYR 3.216 1.517 1 1 [+]
1 25 ARG 0.650 0.641 1 1 [+]
1 26 LYS 1.228 0.624 1 1 [+]
1 27 MET 1.260 0.656 1 1 [+]
1 28 TRP 0.000 0.000 . 0 "[ ]"
1 29 CYS 0.000 0.000 . 0 "[ ]"
1 30 ASP 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.000 0.000 . 0 "[ ]"
1 32 PHE 0.000 0.000 . 0 "[ ]"
1 33 CYS 0.000 0.000 . 0 "[ ]"
1 34 SER 0.000 0.000 . 0 "[ ]"
1 35 SER 0.000 0.000 . 0 "[ ]"
1 36 ARG 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 LYS 0.260 0.260 1 0 "[ ]"
1 39 VAL 0.309 0.165 1 0 "[ ]"
1 40 VAL 0.165 0.165 1 0 "[ ]"
1 41 GLU 0.416 0.416 1 0 "[ ]"
1 42 LEU 0.641 0.641 1 1 [+]
1 43 GLY 0.423 0.423 1 0 "[ ]"
1 44 CYS 2.311 1.517 1 1 [+]
1 45 ALA 1.633 1.319 1 1 [+]
1 46 ALA 1.397 1.103 1 1 [+]
1 47 THR 1.570 1.103 1 1 [+]
1 48 CYS 0.153 0.153 1 0 "[ ]"
1 49 PRO 0.000 0.000 . 0 "[ ]"
1 50 SER 0.081 0.081 1 0 "[ ]"
1 51 LYS 0.000 0.000 . 0 "[ ]"
1 52 LYS 0.000 0.000 . 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 54 TYR 0.000 0.000 . 0 "[ ]"
1 55 GLU 0.445 0.443 1 0 "[ ]"
1 56 GLU 0.606 0.604 1 1 [+]
1 57 VAL 0.844 0.656 1 1 [+]
1 58 THR 0.624 0.624 1 1 [+]
1 59 CYS 0.000 0.000 . 0 "[ ]"
1 60 CYS 0.524 0.524 1 1 [+]
1 61 SER 0.524 0.524 1 1 [+]
1 62 THR 0.000 0.000 . 0 "[ ]"
1 63 ASP 0.000 0.000 . 0 "[ ]"
1 64 LYS 1.604 0.760 1 1 [+]
1 65 CYS 2.563 2.182 1 1 [+]
1 66 ASN 7.085 3.405 1 1 [+]
1 67 PRO 0.027 0.027 1 0 "[ ]"
1 68 HIS 2.900 2.729 1 1 [+]
1 69 PRO 0.000 0.000 . 0 "[ ]"
1 70 LYS 0.000 0.000 . 0 "[ ]"
1 71 GLN 0.000 0.000 . 0 "[ ]"
1 72 ARG 0.000 0.000 . 0 "[ ]"
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 3.486 3.486 3.486 . 0 0 "[ ]" 1
2 1 2 VAL H 1 2 VAL HB 4.000 . 4.000 4.025 4.025 4.025 0.025 1 0 "[ ]" 1
3 1 2 VAL H 1 2 VAL QG 4.000 . 4.000 2.528 2.528 2.528 . 0 0 "[ ]" 1
4 1 2 VAL H 1 63 ASP HA 5.000 . 5.000 3.021 3.021 3.021 . 0 0 "[ ]" 1
5 1 2 VAL HA 1 3 CYS H 5.000 . 5.000 3.077 3.077 3.077 . 0 0 "[ ]" 1
6 1 3 CYS H 1 15 THR HA 5.000 . 5.000 5.771 5.771 5.771 0.771 1 1 [+] 1
7 1 3 CYS HA 1 4 HIS H 5.000 . 5.000 3.462 3.462 3.462 . 0 0 "[ ]" 1
8 1 3 CYS QB 1 4 HIS H 4.000 . 4.000 1.956 1.956 1.956 . 0 0 "[ ]" 1
9 1 4 HIS H 1 4 HIS HD1 4.000 . 4.000 2.649 2.649 2.649 . 0 0 "[ ]" 1
10 1 4 HIS H 1 15 THR HG1 5.000 . 5.000 2.936 2.936 2.936 . 0 0 "[ ]" 1
11 1 4 HIS H 1 64 LYS HA 5.000 . 5.000 5.654 5.654 5.654 0.654 1 1 [+] 1
12 1 4 HIS HA 1 5 THR H 4.000 . 4.000 2.099 2.099 2.099 . 0 0 "[ ]" 1
13 1 4 HIS HA 1 64 LYS H 5.000 . 5.000 4.925 4.925 4.925 . 0 0 "[ ]" 1
14 1 4 HIS HA 1 64 LYS HA 5.000 . 5.000 3.557 3.557 3.557 . 0 0 "[ ]" 1
15 1 4 HIS QB 1 5 THR H 5.000 . 5.000 3.416 3.416 3.416 . 0 0 "[ ]" 1
16 1 4 HIS HD1 1 66 ASN H 5.000 . 5.000 8.405 8.405 8.405 3.405 1 1 [+] 1
17 1 5 THR H 1 5 THR HA 3.000 . 3.000 3.040 3.040 3.040 0.040 1 0 "[ ]" 1
18 1 5 THR H 1 5 THR HB 4.000 . 4.000 2.401 2.401 2.401 . 0 0 "[ ]" 1
19 1 5 THR H 1 5 THR HG1 4.000 . 4.000 2.688 2.688 2.688 . 0 0 "[ ]" 1
20 1 5 THR H 1 12 SER H 5.000 . 5.000 5.349 5.349 5.349 0.349 1 0 "[ ]" 1
21 1 5 THR HA 1 5 THR HB 3.000 . 3.000 3.029 3.029 3.029 0.029 1 0 "[ ]" 1
22 1 5 THR HA 1 6 THR H 5.000 . 5.000 3.495 3.495 3.495 . 0 0 "[ ]" 1
23 1 5 THR HA 1 7 ALA H 5.000 . 5.000 5.536 5.536 5.536 0.536 1 1 [+] 1
24 1 5 THR HB 1 65 CYS QB 5.000 . 5.000 7.182 7.182 7.182 2.182 1 1 [+] 1
25 1 5 THR HG1 1 7 ALA H 3.000 . 3.000 2.692 2.692 2.692 . 0 0 "[ ]" 1
26 1 5 THR HG1 1 12 SER H 4.000 . 4.000 3.298 3.298 3.298 . 0 0 "[ ]" 1
27 1 6 THR H 1 7 ALA H 4.000 . 4.000 2.504 2.504 2.504 . 0 0 "[ ]" 1
28 1 6 THR HA 1 7 ALA H 4.000 . 4.000 2.355 2.355 2.355 . 0 0 "[ ]" 1
29 1 7 ALA H 1 8 THR H 4.000 . 4.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
30 1 7 ALA HA 1 8 THR H 5.000 . 5.000 3.561 3.561 3.561 . 0 0 "[ ]" 1
31 1 8 THR HA 1 9 SER H 5.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 1
32 1 10 PRO HA 1 11 ILE H 4.000 . 4.000 3.427 3.427 3.427 . 0 0 "[ ]" 1
33 1 10 PRO QB 1 11 ILE H 4.000 . 4.000 2.522 2.522 2.522 . 0 0 "[ ]" 1
34 1 11 ILE H 1 11 ILE HB 4.000 . 4.000 3.513 3.513 3.513 . 0 0 "[ ]" 1
35 1 11 ILE H 1 11 ILE MD 4.000 . 4.000 2.602 2.602 2.602 . 0 0 "[ ]" 1
36 1 11 ILE H 1 11 ILE QG . . 4.000 1.969 1.969 1.969 . 0 0 "[ ]" 1
37 1 11 ILE H 1 12 SER H 4.000 . 4.000 4.567 4.567 4.567 0.567 1 1 [+] 1
38 1 11 ILE HA 1 12 SER H 4.000 . 4.000 2.663 2.663 2.663 . 0 0 "[ ]" 1
39 1 11 ILE HB 1 12 SER H 4.000 . 4.000 2.106 2.106 2.106 . 0 0 "[ ]" 1
40 1 11 ILE QG 1 12 SER H 4.000 . 4.000 3.303 3.303 3.303 . 0 0 "[ ]" 1
41 1 12 SER HA 1 13 ALA H 5.000 . 5.000 2.477 2.477 2.477 . 0 0 "[ ]" 1
42 1 13 ALA HA 1 14 VAL H 5.000 . 5.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
43 1 14 VAL HA 1 15 THR H 4.000 . 4.000 2.090 2.090 2.090 . 0 0 "[ ]" 1
44 1 14 VAL HB 1 15 THR H 4.000 . 4.000 4.242 4.242 4.242 0.242 1 0 "[ ]" 1
45 1 14 VAL QG 1 15 THR H 4.000 . 4.000 2.866 2.866 2.866 . 0 0 "[ ]" 1
46 1 15 THR H 1 15 THR HA 3.000 . 3.000 2.979 2.979 2.979 . 0 0 "[ ]" 1
47 1 15 THR H 1 15 THR HB 4.000 . 4.000 4.056 4.056 4.056 0.056 1 0 "[ ]" 1
48 1 15 THR H 1 15 THR HG1 4.000 . 4.000 2.810 2.810 2.810 . 0 0 "[ ]" 1
49 1 15 THR HA 1 16 CYS H 5.000 . 5.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
50 1 15 THR HB 1 16 CYS QB 5.000 . 5.000 3.598 3.598 3.598 . 0 0 "[ ]" 1
51 1 15 THR HG1 1 16 CYS H 4.000 . 4.000 2.934 2.934 2.934 . 0 0 "[ ]" 1
52 1 18 PRO HA 1 19 GLY H 5.000 . 5.000 2.242 2.242 2.242 . 0 0 "[ ]" 1
53 1 19 GLY H 1 20 GLU H 5.000 . 5.000 4.456 4.456 4.456 . 0 0 "[ ]" 1
54 1 19 GLY QA 1 20 GLU H 4.000 . 4.000 2.088 2.088 2.088 . 0 0 "[ ]" 1
55 1 20 GLU H 1 20 GLU QG . . 3.000 2.778 2.778 2.778 . 0 0 "[ ]" 1
56 1 20 GLU HA 1 21 ASN H 4.000 . 4.000 2.735 2.735 2.735 . 0 0 "[ ]" 1
57 1 21 ASN H 1 22 LEU H 5.000 . 5.000 3.985 3.985 3.985 . 0 0 "[ ]" 1
58 1 21 ASN H 1 46 ALA HA 4.000 . 4.000 4.295 4.295 4.295 0.295 1 0 "[ ]" 1
59 1 21 ASN H 1 60 CYS QB 5.000 . 5.000 3.215 3.215 3.215 . 0 0 "[ ]" 1
60 1 21 ASN HA 1 22 LEU H 5.000 . 5.000 3.527 3.527 3.527 . 0 0 "[ ]" 1
61 1 22 LEU H 1 22 LEU QD 5.000 . 5.000 2.693 2.693 2.693 . 0 0 "[ ]" 1
62 1 22 LEU H 1 22 LEU HG 5.000 . 5.000 3.497 3.497 3.497 . 0 0 "[ ]" 1
63 1 22 LEU H 1 45 ALA H 5.000 . 5.000 4.019 4.019 4.019 . 0 0 "[ ]" 1
64 1 22 LEU HA 1 23 CYS H 5.000 . 5.000 3.509 3.509 3.509 . 0 0 "[ ]" 1
65 1 23 CYS HA 1 24 TYR H 4.000 . 4.000 2.107 2.107 2.107 . 0 0 "[ ]" 1
66 1 23 CYS HA 1 44 CYS HA 5.000 . 5.000 3.048 3.048 3.048 . 0 0 "[ ]" 1
67 1 23 CYS HA 1 45 ALA H 5.000 . 5.000 3.822 3.822 3.822 . 0 0 "[ ]" 1
68 1 23 CYS QB 1 24 TYR H 4.000 . 4.000 3.580 3.580 3.580 . 0 0 "[ ]" 1
69 1 24 TYR H 1 24 TYR QB . . 3.000 2.749 2.749 2.749 . 0 0 "[ ]" 1
70 1 24 TYR H 1 24 TYR QD 5.000 . 5.000 2.967 2.967 2.967 . 0 0 "[ ]" 1
71 1 24 TYR H 1 43 GLY H 4.000 . 4.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
72 1 24 TYR H 1 44 CYS HA 4.000 . 4.000 4.371 4.371 4.371 0.371 1 0 "[ ]" 1
73 1 24 TYR HA 1 25 ARG H 4.000 . 4.000 2.207 2.207 2.207 . 0 0 "[ ]" 1
74 1 24 TYR HA 1 25 ARG QG 4.000 . 4.000 4.009 4.009 4.009 0.009 1 0 "[ ]" 1
75 1 24 TYR HA 1 59 CYS HA 5.000 . 5.000 4.488 4.488 4.488 . 0 0 "[ ]" 1
76 1 24 TYR HA 1 60 CYS H 5.000 . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 1
77 1 24 TYR QB 1 25 ARG H 4.000 . 4.000 2.802 2.802 2.802 . 0 0 "[ ]" 1
78 1 24 TYR QD 1 44 CYS H 4.000 . 4.000 5.517 5.517 5.517 1.517 1 1 [+] 1
79 1 24 TYR QD 1 45 ALA H 4.000 . 4.000 5.319 5.319 5.319 1.319 1 1 [+] 1
80 1 25 ARG H 1 25 ARG QG 5.000 . 5.000 2.648 2.648 2.648 . 0 0 "[ ]" 1
81 1 25 ARG H 1 57 VAL QG 5.000 . 5.000 4.142 4.142 4.142 . 0 0 "[ ]" 1
82 1 25 ARG H 1 59 CYS HA 5.000 . 5.000 4.962 4.962 4.962 . 0 0 "[ ]" 1
83 1 25 ARG HA 1 26 LYS H 4.000 . 4.000 2.180 2.180 2.180 . 0 0 "[ ]" 1
84 1 25 ARG HA 1 42 LEU HA 4.000 . 4.000 4.641 4.641 4.641 0.641 1 1 [+] 1
85 1 25 ARG QG 1 26 LYS H 5.000 . 5.000 4.926 4.926 4.926 . 0 0 "[ ]" 1
86 1 25 ARG QG 1 64 LYS HA 5.000 . 5.000 3.995 3.995 3.995 . 0 0 "[ ]" 1
87 1 25 ARG QG 1 65 CYS QB 5.000 . 5.000 4.281 4.281 4.281 . 0 0 "[ ]" 1
88 1 26 LYS H 1 26 LYS QG 5.000 . 5.000 4.051 4.051 4.051 . 0 0 "[ ]" 1
89 1 26 LYS H 1 41 GLU H 4.000 . 4.000 4.416 4.416 4.416 0.416 1 0 "[ ]" 1
90 1 26 LYS HA 1 26 LYS QG 4.000 . 4.000 2.560 2.560 2.560 . 0 0 "[ ]" 1
91 1 26 LYS HA 1 27 MET H 4.000 . 4.000 2.194 2.194 2.194 . 0 0 "[ ]" 1
92 1 26 LYS HA 1 57 VAL HA 5.000 . 5.000 4.898 4.898 4.898 . 0 0 "[ ]" 1
93 1 26 LYS HA 1 58 THR H 4.000 . 4.000 4.624 4.624 4.624 0.624 1 1 [+] 1
94 1 26 LYS QB 1 57 VAL H 5.000 . 5.000 5.188 5.188 5.188 0.188 1 0 "[ ]" 1
95 1 27 MET H 1 27 MET QG 4.000 . 4.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
96 1 27 MET H 1 56 GLU H 5.000 . 5.000 5.604 5.604 5.604 0.604 1 1 [+] 1
97 1 27 MET H 1 57 VAL HA 4.000 . 4.000 4.656 4.656 4.656 0.656 1 1 [+] 1
98 1 27 MET HA 1 28 TRP H 4.000 . 4.000 3.155 3.155 3.155 . 0 0 "[ ]" 1
99 1 27 MET HA 1 39 VAL QG 5.000 . 5.000 2.505 2.505 2.505 . 0 0 "[ ]" 1
100 1 27 MET HA 1 40 VAL HA 4.000 . 4.000 3.012 3.012 3.012 . 0 0 "[ ]" 1
101 1 27 MET QB 1 56 GLU HA 4.000 . 4.000 1.909 1.909 1.909 . 0 0 "[ ]" 1
102 1 28 TRP HA 1 29 CYS H 4.000 . 4.000 2.931 2.931 2.931 . 0 0 "[ ]" 1
103 1 29 CYS HA 1 30 ASP H 5.000 . 5.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
104 1 30 ASP HA 1 31 ALA H 5.000 . 5.000 3.520 3.520 3.520 . 0 0 "[ ]" 1
105 1 30 ASP QB 1 31 ALA H 5.000 . 5.000 2.061 2.061 2.061 . 0 0 "[ ]" 1
106 1 31 ALA HA 1 32 PHE H 5.000 . 5.000 3.650 3.650 3.650 . 0 0 "[ ]" 1
107 1 32 PHE H 1 33 CYS H 5.000 . 5.000 4.549 4.549 4.549 . 0 0 "[ ]" 1
108 1 32 PHE HA 1 33 CYS H 4.000 . 4.000 2.089 2.089 2.089 . 0 0 "[ ]" 1
109 1 33 CYS H 1 34 SER H 3.000 . 3.000 2.828 2.828 2.828 . 0 0 "[ ]" 1
110 1 33 CYS HA 1 34 SER H 5.000 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
111 1 33 CYS HA 1 35 SER QB 4.000 . 4.000 3.284 3.284 3.284 . 0 0 "[ ]" 1
112 1 33 CYS QB 1 35 SER QB 5.000 . 5.000 2.602 2.602 2.602 . 0 0 "[ ]" 1
113 1 34 SER H 1 35 SER H 5.000 . 5.000 2.852 2.852 2.852 . 0 0 "[ ]" 1
114 1 35 SER H 1 35 SER QB 3.000 . 3.000 2.540 2.540 2.540 . 0 0 "[ ]" 1
115 1 36 ARG H 1 36 ARG QB . . 3.000 2.752 2.752 2.752 . 0 0 "[ ]" 1
116 1 36 ARG H 1 36 ARG QG 5.000 . 5.000 4.091 4.091 4.091 . 0 0 "[ ]" 1
117 1 36 ARG H 1 37 GLY H 5.000 . 5.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
118 1 37 GLY H 1 38 LYS H 4.000 . 4.000 3.759 3.759 3.759 . 0 0 "[ ]" 1
119 1 37 GLY QA 1 38 LYS H 5.000 . 5.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
120 1 38 LYS H 1 38 LYS QG 4.000 . 4.000 4.260 4.260 4.260 0.260 1 0 "[ ]" 1
121 1 38 LYS H 1 39 VAL H 5.000 . 5.000 3.663 3.663 3.663 . 0 0 "[ ]" 1
122 1 38 LYS HA 1 39 VAL H 4.000 . 4.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
123 1 39 VAL H 1 39 VAL HB 4.000 . 4.000 3.415 3.415 3.415 . 0 0 "[ ]" 1
124 1 39 VAL H 1 39 VAL QG 4.000 . 4.000 3.261 3.261 3.261 . 0 0 "[ ]" 1
125 1 39 VAL HA 1 40 VAL H 4.000 . 4.000 2.047 2.047 2.047 . 0 0 "[ ]" 1
126 1 39 VAL HB 1 40 VAL H 4.000 . 4.000 4.165 4.165 4.165 0.165 1 0 "[ ]" 1
127 1 39 VAL QG 1 68 HIS H 4.000 . 4.000 4.144 4.144 4.144 0.144 1 0 "[ ]" 1
128 1 39 VAL QG 1 68 HIS HD1 5.000 . 5.000 2.549 2.549 2.549 . 0 0 "[ ]" 1
129 1 40 VAL H 1 40 VAL HB 4.000 . 4.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
130 1 40 VAL H 1 40 VAL QG 4.000 . 4.000 2.411 2.411 2.411 . 0 0 "[ ]" 1
131 1 40 VAL HA 1 41 GLU H 4.000 . 4.000 2.011 2.011 2.011 . 0 0 "[ ]" 1
132 1 41 GLU HA 1 42 LEU H 5.000 . 5.000 3.415 3.415 3.415 . 0 0 "[ ]" 1
133 1 42 LEU H 1 42 LEU HG 5.000 . 5.000 3.171 3.171 3.171 . 0 0 "[ ]" 1
134 1 42 LEU HA 1 43 GLY H 5.000 . 5.000 2.448 2.448 2.448 . 0 0 "[ ]" 1
135 1 43 GLY H 1 44 CYS H 4.000 . 4.000 4.423 4.423 4.423 0.423 1 0 "[ ]" 1
136 1 43 GLY QA 1 44 CYS H 4.000 . 4.000 2.236 2.236 2.236 . 0 0 "[ ]" 1
137 1 44 CYS HA 1 45 ALA H 4.000 . 4.000 2.099 2.099 2.099 . 0 0 "[ ]" 1
138 1 44 CYS QB 1 45 ALA H 4.000 . 4.000 3.466 3.466 3.466 . 0 0 "[ ]" 1
139 1 45 ALA HA 1 46 ALA H 5.000 . 5.000 3.639 3.639 3.639 . 0 0 "[ ]" 1
140 1 45 ALA HA 1 47 THR H 4.000 . 4.000 4.314 4.314 4.314 0.314 1 0 "[ ]" 1
141 1 45 ALA MB 1 47 THR H 5.000 . 5.000 2.770 2.770 2.770 . 0 0 "[ ]" 1
142 1 46 ALA H 1 47 THR H 5.000 . 5.000 2.910 2.910 2.910 . 0 0 "[ ]" 1
143 1 46 ALA HA 1 47 THR H 4.000 . 4.000 3.026 3.026 3.026 . 0 0 "[ ]" 1
144 1 46 ALA HA 1 47 THR HB 4.000 . 4.000 5.103 5.103 5.103 1.103 1 1 [+] 1
145 1 46 ALA MB 1 47 THR H 5.000 . 5.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
146 1 47 THR H 1 47 THR HB 4.000 . 4.000 3.223 3.223 3.223 . 0 0 "[ ]" 1
147 1 47 THR HA 1 48 CYS H 4.000 . 4.000 3.589 3.589 3.589 . 0 0 "[ ]" 1
148 1 47 THR HB 1 48 CYS H 4.000 . 4.000 4.153 4.153 4.153 0.153 1 0 "[ ]" 1
149 1 47 THR HG1 1 48 CYS H 4.000 . 4.000 2.447 2.447 2.447 . 0 0 "[ ]" 1
150 1 48 CYS QB 1 59 CYS H 5.000 . 5.000 2.198 2.198 2.198 . 0 0 "[ ]" 1
151 1 49 PRO HA 1 50 SER H 4.000 . 4.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
152 1 49 PRO QB 1 50 SER H 4.000 . 4.000 3.580 3.580 3.580 . 0 0 "[ ]" 1
153 1 50 SER H 1 50 SER HA 3.000 . 3.000 3.081 3.081 3.081 0.081 1 0 "[ ]" 1
154 1 50 SER H 1 51 LYS H 5.000 . 5.000 3.674 3.674 3.674 . 0 0 "[ ]" 1
155 1 50 SER HA 1 51 LYS H 5.000 . 5.000 3.358 3.358 3.358 . 0 0 "[ ]" 1
156 1 51 LYS H 1 51 LYS QG 5.000 . 5.000 4.145 4.145 4.145 . 0 0 "[ ]" 1
157 1 51 LYS HA 1 52 LYS H 4.000 . 4.000 2.257 2.257 2.257 . 0 0 "[ ]" 1
158 1 51 LYS HA 1 56 GLU QB 4.000 . 4.000 3.152 3.152 3.152 . 0 0 "[ ]" 1
159 1 52 LYS H 1 52 LYS HA 3.000 . 3.000 2.928 2.928 2.928 . 0 0 "[ ]" 1
160 1 52 LYS H 1 52 LYS QG 5.000 . 5.000 3.073 3.073 3.073 . 0 0 "[ ]" 1
161 1 52 LYS H 1 55 GLU QG 4.000 . 4.000 2.358 2.358 2.358 . 0 0 "[ ]" 1
162 1 53 PRO HA 1 54 TYR H 5.000 . 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
163 1 54 TYR H 1 54 TYR QE 5.000 . 5.000 3.786 3.786 3.786 . 0 0 "[ ]" 1
164 1 54 TYR HA 1 55 GLU H 5.000 . 5.000 4.118 4.118 4.118 . 0 0 "[ ]" 1
165 1 55 GLU H 1 55 GLU QG 4.000 . 4.000 4.443 4.443 4.443 0.443 1 0 "[ ]" 1
166 1 55 GLU HA 1 56 GLU H 5.000 . 5.000 2.468 2.468 2.468 . 0 0 "[ ]" 1
167 1 55 GLU QB 1 56 GLU HA 5.000 . 5.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
168 1 55 GLU QG 1 56 GLU H 5.000 . 5.000 1.798 1.798 1.798 0.002 1 0 "[ ]" 1
169 1 56 GLU H 1 56 GLU QG 4.000 . 4.000 2.742 2.742 2.742 . 0 0 "[ ]" 1
170 1 56 GLU HA 1 57 VAL H 4.000 . 4.000 2.285 2.285 2.285 . 0 0 "[ ]" 1
171 1 57 VAL H 1 57 VAL HB 4.000 . 4.000 3.233 3.233 3.233 . 0 0 "[ ]" 1
172 1 57 VAL H 1 57 VAL QG 4.000 . 4.000 2.259 2.259 2.259 . 0 0 "[ ]" 1
173 1 57 VAL HA 1 58 THR H 4.000 . 4.000 2.522 2.522 2.522 . 0 0 "[ ]" 1
174 1 58 THR H 1 58 THR HB 4.000 . 4.000 3.503 3.503 3.503 . 0 0 "[ ]" 1
175 1 58 THR HA 1 59 CYS H 4.000 . 4.000 2.244 2.244 2.244 . 0 0 "[ ]" 1
176 1 59 CYS HA 1 60 CYS H 4.000 . 4.000 2.117 2.117 2.117 . 0 0 "[ ]" 1
177 1 59 CYS QB 1 60 CYS H 4.000 . 4.000 3.416 3.416 3.416 . 0 0 "[ ]" 1
178 1 60 CYS H 1 61 SER H 4.000 . 4.000 4.524 4.524 4.524 0.524 1 1 [+] 1
179 1 60 CYS HA 1 61 SER H 5.000 . 5.000 2.128 2.128 2.128 . 0 0 "[ ]" 1
180 1 60 CYS HA 1 62 THR H 4.000 . 4.000 3.331 3.331 3.331 . 0 0 "[ ]" 1
181 1 60 CYS QB 1 61 SER H 4.000 . 4.000 3.324 3.324 3.324 . 0 0 "[ ]" 1
182 1 61 SER H 1 62 THR H 4.000 . 4.000 2.709 2.709 2.709 . 0 0 "[ ]" 1
183 1 61 SER HA 1 62 THR H 4.000 . 4.000 3.387 3.387 3.387 . 0 0 "[ ]" 1
184 1 62 THR H 1 62 THR HA 3.000 . 3.000 2.961 2.961 2.961 . 0 0 "[ ]" 1
185 1 62 THR H 1 62 THR HB 4.000 . 4.000 3.505 3.505 3.505 . 0 0 "[ ]" 1
186 1 62 THR HA 1 63 ASP H 5.000 . 5.000 2.194 2.194 2.194 . 0 0 "[ ]" 1
187 1 63 ASP HA 1 64 LYS H 4.000 . 4.000 2.131 2.131 2.131 . 0 0 "[ ]" 1
188 1 63 ASP HA 1 65 CYS H 5.000 . 5.000 4.566 4.566 4.566 . 0 0 "[ ]" 1
189 1 63 ASP QB 1 64 LYS H 4.000 . 4.000 3.533 3.533 3.533 . 0 0 "[ ]" 1
190 1 64 LYS H 1 64 LYS QG 5.000 . 5.000 3.860 3.860 3.860 . 0 0 "[ ]" 1
191 1 64 LYS H 1 65 CYS H 4.000 . 4.000 3.643 3.643 3.643 . 0 0 "[ ]" 1
192 1 64 LYS HA 1 65 CYS H 4.000 . 4.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
193 1 64 LYS HA 1 65 CYS QB 5.000 . 5.000 5.190 5.190 5.190 0.190 1 0 "[ ]" 1
194 1 64 LYS HA 1 66 ASN H 4.000 . 4.000 4.760 4.760 4.760 0.760 1 1 [+] 1
195 1 64 LYS QB 1 65 CYS QB 5.000 . 5.000 4.974 4.974 4.974 . 0 0 "[ ]" 1
196 1 65 CYS H 1 66 ASN H 4.000 . 4.000 4.184 4.184 4.184 0.184 1 0 "[ ]" 1
197 1 65 CYS HA 1 66 ASN H 4.000 . 4.000 3.581 3.581 3.581 . 0 0 "[ ]" 1
198 1 65 CYS QB 1 66 ASN HA 5.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1
199 1 66 ASN QB 1 68 HIS H 4.000 . 4.000 6.729 6.729 6.729 2.729 1 1 [+] 1
200 1 67 PRO HA 1 68 HIS H 4.000 . 4.000 4.027 4.027 4.027 0.027 1 0 "[ ]" 1
201 1 69 PRO HA 1 70 LYS H 4.000 . 4.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
202 1 70 LYS HA 1 71 GLN H 5.000 . 5.000 2.023 2.023 2.023 . 0 0 "[ ]" 1
203 1 71 GLN H 1 71 GLN QG 5.000 . 5.000 3.070 3.070 3.070 . 0 0 "[ ]" 1
204 1 71 GLN HA 1 72 ARG H 5.000 . 5.000 3.468 3.468 3.468 . 0 0 "[ ]" 1
205 1 72 ARG H 1 72 ARG QG 5.000 . 5.000 3.886 3.886 3.886 . 0 0 "[ ]" 1
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