NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368215 |
1aqr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aqr
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 15
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.009
_Distance_constraint_stats_list.Viol_max 0.003
_Distance_constraint_stats_list.Viol_rms 0.0012
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0022
_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 7 CYS 0.005 0.003 1 0 "[ ]"
1 9 CYS 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 1 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 20 CYS 0.003 0.003 1 0 "[ ]"
1 24 CYS 0.006 0.003 1 0 "[ ]"
1 26 CYS 0.000 0.000 . 0 "[ ]"
1 30 CYS 0.000 0.000 1 0 "[ ]"
1 36 CYS 0.000 0.000 . 0 "[ ]"
1 38 CYS 0.003 0.003 1 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 7 CYS SG 1 20 CYS SG 4.500 4.500 4.500 4.497 4.497 4.497 0.003 1 0 "[ ]" 1
2 1 7 CYS SG 1 9 CYS SG 3.900 3.400 4.400 3.435 3.435 3.435 . 0 0 "[ ]" 1
3 1 9 CYS SG 1 24 CYS SG 3.900 3.400 4.400 4.354 4.354 4.354 . 0 0 "[ ]" 1
4 1 7 CYS SG 1 24 CYS SG 3.900 3.400 4.400 4.402 4.402 4.402 0.002 1 0 "[ ]" 1
5 1 24 CYS SG 1 38 CYS SG 3.900 3.400 4.400 4.403 4.403 4.403 0.003 1 0 "[ ]" 1
6 1 14 CYS SG 1 38 CYS SG 3.900 3.400 4.400 3.962 3.962 3.962 . 0 0 "[ ]" 1
7 1 14 CYS SG 1 36 CYS SG 3.900 3.400 4.400 3.848 3.848 3.848 . 0 0 "[ ]" 1
8 1 11 CYS SG 1 14 CYS SG 3.900 3.400 4.400 4.145 4.145 4.145 . 0 0 "[ ]" 1
9 1 11 CYS SG 1 30 CYS SG 4.500 4.500 4.500 4.500 4.500 4.500 0.000 1 0 "[ ]" 1
10 1 11 CYS SG 1 36 CYS SG 3.900 3.400 4.400 4.012 4.012 4.012 . 0 0 "[ ]" 1
11 1 26 CYS SG 1 30 CYS SG 3.900 3.400 4.400 3.990 3.990 3.990 . 0 0 "[ ]" 1
12 1 30 CYS SG 1 36 CYS SG 3.900 3.400 4.400 3.536 3.536 3.536 . 0 0 "[ ]" 1
13 1 26 CYS SG 1 38 CYS SG 3.900 3.400 4.400 3.759 3.759 3.759 . 0 0 "[ ]" 1
14 1 26 CYS SG 1 36 CYS SG 3.900 3.400 4.400 4.139 4.139 4.139 . 0 0 "[ ]" 1
15 1 24 CYS SG 1 26 CYS SG 3.900 3.400 4.400 3.904 3.904 3.904 . 0 0 "[ ]" 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 180
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 3.630
_Distance_constraint_stats_list.Viol_max 0.318
_Distance_constraint_stats_list.Viol_rms 0.0477
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0202
_Distance_constraint_stats_list.Viol_average_violations_only 0.0726
_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 1 GLN 0.000 0.000 . 0 "[ ]"
1 2 ASN 0.000 0.000 . 0 "[ ]"
1 3 GLU 0.000 0.000 . 0 "[ ]"
1 4 GLY 0.000 0.000 . 0 "[ ]"
1 5 HIS 0.296 0.111 1 0 "[ ]"
1 6 GLU 0.045 0.045 1 0 "[ ]"
1 7 CYS 0.672 0.318 1 0 "[ ]"
1 8 GLN 0.000 0.000 . 0 "[ ]"
1 9 CYS 0.857 0.318 1 0 "[ ]"
1 10 GLN 0.083 0.074 1 0 "[ ]"
1 11 CYS 0.371 0.227 1 0 "[ ]"
1 12 GLY 0.038 0.038 1 0 "[ ]"
1 13 SER 0.101 0.093 1 0 "[ ]"
1 14 CYS 0.651 0.216 1 0 "[ ]"
1 15 LYS 0.298 0.216 1 0 "[ ]"
1 16 ASN 0.000 0.000 . 0 "[ ]"
1 17 ASN 0.000 0.000 . 0 "[ ]"
1 18 GLU 0.052 0.026 1 0 "[ ]"
1 19 GLN 0.122 0.096 1 0 "[ ]"
1 20 CYS 0.210 0.096 1 0 "[ ]"
1 21 GLN 0.163 0.075 1 0 "[ ]"
1 22 LYS 0.117 0.075 1 0 "[ ]"
1 23 SER 0.042 0.042 1 0 "[ ]"
1 24 CYS 0.541 0.171 1 0 "[ ]"
1 25 SER 0.112 0.051 1 0 "[ ]"
1 26 CYS 0.124 0.087 1 0 "[ ]"
1 27 PRO 0.011 0.011 1 0 "[ ]"
1 28 THR 0.154 0.106 1 0 "[ ]"
1 29 GLY 0.037 0.037 1 0 "[ ]"
1 30 CYS 0.187 0.106 1 0 "[ ]"
1 31 ASN 0.081 0.081 1 0 "[ ]"
1 32 SER 0.000 0.000 . 0 "[ ]"
1 33 ASP 0.073 0.045 1 0 "[ ]"
1 34 ASP 0.176 0.070 1 0 "[ ]"
1 35 LYS 0.189 0.119 1 0 "[ ]"
1 36 CYS 0.248 0.119 1 0 "[ ]"
1 37 PRO 0.000 0.000 . 0 "[ ]"
1 38 CYS 0.117 0.047 1 0 "[ ]"
1 39 GLY 0.081 0.047 1 0 "[ ]"
1 40 ASN 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 GLN HA 1 2 ASN H 1.800 . 3.600 3.564 3.564 3.564 . 0 0 "[ ]" 2
2 1 2 ASN HA 1 3 GLU H 1.800 . 4.500 3.109 3.109 3.109 . 0 0 "[ ]" 2
3 1 3 GLU HA 1 4 GLY H 1.800 . 3.600 2.271 2.271 2.271 . 0 0 "[ ]" 2
4 1 3 GLU H 1 4 GLY H 1.800 . 4.500 4.366 4.366 4.366 . 0 0 "[ ]" 2
5 1 3 GLU QB 1 4 GLY H 1.800 . 5.500 3.106 3.106 3.106 . 0 0 "[ ]" 2
6 1 4 GLY QA 1 5 HIS H 1.800 . 5.500 2.189 2.189 2.189 . 0 0 "[ ]" 2
7 1 5 HIS HA 1 6 GLU H 1.800 . 4.500 3.501 3.501 3.501 . 0 0 "[ ]" 2
8 1 5 HIS H 1 6 GLU H 1.800 . 4.500 3.018 3.018 3.018 . 0 0 "[ ]" 2
9 1 5 HIS QB 1 6 GLU H 1.800 . 5.500 1.965 1.965 1.965 . 0 0 "[ ]" 2
10 1 5 HIS H 1 7 CYS H 1.800 . 4.500 4.575 4.575 4.575 0.075 1 0 "[ ]" 2
11 1 5 HIS HE1 1 24 CYS HB3 1.800 . 4.500 4.521 4.521 4.521 0.021 1 0 "[ ]" 2
12 1 5 HIS HE1 1 26 CYS HB2 1.800 . 4.500 2.580 2.580 2.580 . 0 0 "[ ]" 2
13 1 5 HIS H 1 5 HIS HD2 1.800 . 4.500 3.377 3.377 3.377 . 0 0 "[ ]" 2
14 1 5 HIS HD2 1 6 GLU H 1.800 . 4.500 4.545 4.545 4.545 0.045 1 0 "[ ]" 2
15 1 5 HIS HE1 1 25 SER HA 1.800 . 4.500 4.121 4.121 4.121 . 0 0 "[ ]" 2
16 1 5 HIS HD2 1 25 SER HA 1.800 . 4.500 4.543 4.543 4.543 0.043 1 0 "[ ]" 2
17 1 5 HIS HE1 1 24 CYS HB2 1.800 . 4.500 4.611 4.611 4.611 0.111 1 0 "[ ]" 2
18 1 6 GLU H 1 7 CYS H 1.800 . 4.500 3.646 3.646 3.646 . 0 0 "[ ]" 2
19 1 6 GLU QB 1 7 CYS H 1.800 . 5.500 3.814 3.814 3.814 . 0 0 "[ ]" 2
20 1 7 CYS HA 1 8 GLN H 1.800 . 2.700 2.323 2.323 2.323 . 0 0 "[ ]" 2
21 1 7 CYS H 1 8 GLN H 1.800 . 4.500 3.951 3.951 3.951 . 0 0 "[ ]" 2
22 1 7 CYS QB 1 8 GLN H 1.800 . 5.500 4.040 4.040 4.040 . 0 0 "[ ]" 2
23 1 7 CYS H 1 9 CYS H 1.800 . 4.500 4.818 4.818 4.818 0.318 1 0 "[ ]" 2
24 1 7 CYS H 1 7 CYS HB3 1.800 . 3.200 2.106 2.106 2.106 . 0 0 "[ ]" 2
25 1 7 CYS H 1 7 CYS HB2 1.800 . 3.200 2.935 2.935 2.935 . 0 0 "[ ]" 2
26 1 7 CYS HA 1 24 CYS HB2 1.800 . 4.500 4.506 4.506 4.506 0.006 1 0 "[ ]" 2
27 1 7 CYS HA 1 24 CYS HB3 1.800 . 4.500 3.986 3.986 3.986 . 0 0 "[ ]" 2
28 1 7 CYS HB3 1 21 GLN HA 1.800 . 3.200 1.780 1.780 1.780 0.020 1 0 "[ ]" 2
29 1 7 CYS HB2 1 21 GLN HA 1.800 . 3.200 3.268 3.268 3.268 0.068 1 0 "[ ]" 2
30 1 7 CYS HB3 1 24 CYS HB2 1.800 . 3.600 3.771 3.771 3.771 0.171 1 0 "[ ]" 2
31 1 7 CYS HB2 1 24 CYS HB3 1.800 . 4.500 1.786 1.786 1.786 0.014 1 0 "[ ]" 2
32 1 8 GLN HA 1 9 CYS H 1.800 . 3.600 3.152 3.152 3.152 . 0 0 "[ ]" 2
33 1 8 GLN H 1 9 CYS H 1.800 . 3.200 2.516 2.516 2.516 . 0 0 "[ ]" 2
34 1 8 GLN H 1 8 GLN QG 1.800 . 5.500 3.913 3.913 3.913 . 0 0 "[ ]" 2
35 1 8 GLN QE 1 21 GLN QE 1.800 . 6.500 5.058 5.058 5.058 . 0 0 "[ ]" 2
36 1 9 CYS HA 1 10 GLN H 1.800 . 2.700 2.084 2.084 2.084 . 0 0 "[ ]" 2
37 1 9 CYS H 1 10 GLN H 1.800 . 4.500 4.509 4.509 4.509 0.009 1 0 "[ ]" 2
38 1 9 CYS HB3 1 10 GLN H 1.800 . 3.200 3.274 3.274 3.274 0.074 1 0 "[ ]" 2
39 1 9 CYS HA 1 11 CYS H 1.800 . 3.200 3.324 3.324 3.324 0.124 1 0 "[ ]" 2
40 1 9 CYS HB3 1 14 CYS HB3 1.800 . 4.500 2.490 2.490 2.490 . 0 0 "[ ]" 2
41 1 9 CYS H 1 9 CYS HB3 1.800 . 3.200 3.411 3.411 3.411 0.211 1 0 "[ ]" 2
42 1 9 CYS H 1 9 CYS HB2 1.800 . 2.700 2.419 2.419 2.419 . 0 0 "[ ]" 2
43 1 9 CYS HB3 1 14 CYS HA 1.800 . 4.500 4.556 4.556 4.556 0.056 1 0 "[ ]" 2
44 1 9 CYS HB3 1 14 CYS HB2 1.800 . 4.500 2.685 2.685 2.685 . 0 0 "[ ]" 2
45 1 9 CYS HB2 1 14 CYS HB2 1.800 . 3.200 3.265 3.265 3.265 0.065 1 0 "[ ]" 2
46 1 9 CYS HB2 1 14 CYS HB3 1.800 . 3.200 2.040 2.040 2.040 . 0 0 "[ ]" 2
47 1 10 GLN HA 1 11 CYS H 1.800 . 3.200 3.136 3.136 3.136 . 0 0 "[ ]" 2
48 1 10 GLN H 1 11 CYS H 1.800 . 3.200 2.182 2.182 2.182 . 0 0 "[ ]" 2
49 1 10 GLN QB 1 11 CYS H 1.800 . 4.600 3.562 3.562 3.562 . 0 0 "[ ]" 2
50 1 10 GLN H 1 10 GLN QB 1.800 . 3.700 2.467 2.467 2.467 . 0 0 "[ ]" 2
51 1 10 GLN H 1 10 GLN QG 1.800 . 4.600 2.549 2.549 2.549 . 0 0 "[ ]" 2
52 1 11 CYS HA 1 12 GLY H 1.800 . 4.500 2.834 2.834 2.834 . 0 0 "[ ]" 2
53 1 11 CYS H 1 12 GLY H 1.800 . 4.500 4.432 4.432 4.432 . 0 0 "[ ]" 2
54 1 11 CYS HA 1 13 SER H 1.800 . 4.500 4.508 4.508 4.508 0.008 1 0 "[ ]" 2
55 1 11 CYS H 1 11 CYS HB3 1.800 . 3.200 3.427 3.427 3.427 0.227 1 0 "[ ]" 2
56 1 11 CYS H 1 11 CYS HB2 1.800 . 2.700 2.519 2.519 2.519 . 0 0 "[ ]" 2
57 1 11 CYS HB3 1 33 ASP HA 1.800 . 4.500 2.891 2.891 2.891 . 0 0 "[ ]" 2
58 1 11 CYS HB2 1 33 ASP HA 1.800 . 4.500 4.512 4.512 4.512 0.012 1 0 "[ ]" 2
59 1 11 CYS H 1 14 CYS HB3 1.800 . 4.500 3.245 3.245 3.245 . 0 0 "[ ]" 2
60 1 11 CYS H 1 14 CYS HB2 1.800 . 3.600 2.465 2.465 2.465 . 0 0 "[ ]" 2
61 1 11 CYS HB3 1 12 GLY H 1.800 . 3.600 2.005 2.005 2.005 . 0 0 "[ ]" 2
62 1 11 CYS HB2 1 12 GLY H 1.800 . 3.200 2.768 2.768 2.768 . 0 0 "[ ]" 2
63 1 11 CYS HB3 1 13 SER H 1.800 . 3.600 2.966 2.966 2.966 . 0 0 "[ ]" 2
64 1 11 CYS HB2 1 13 SER H 1.800 . 4.500 2.774 2.774 2.774 . 0 0 "[ ]" 2
65 1 12 GLY QA 1 13 SER H 1.800 . 5.500 2.843 2.843 2.843 . 0 0 "[ ]" 2
66 1 12 GLY H 1 13 SER H 1.800 . 3.200 2.093 2.093 2.093 . 0 0 "[ ]" 2
67 1 12 GLY H 1 14 CYS H 1.800 . 4.500 3.467 3.467 3.467 . 0 0 "[ ]" 2
68 1 12 GLY H 1 15 LYS H 1.800 . 4.500 4.538 4.538 4.538 0.038 1 0 "[ ]" 2
69 1 13 SER HA 1 14 CYS H 1.800 . 3.200 3.293 3.293 3.293 0.093 1 0 "[ ]" 2
70 1 13 SER QB 1 14 CYS H 1.800 . 4.200 3.331 3.331 3.331 . 0 0 "[ ]" 2
71 1 13 SER H 1 14 CYS H 1.800 . 3.200 2.230 2.230 2.230 . 0 0 "[ ]" 2
72 1 13 SER H 1 15 LYS H 1.800 . 4.500 3.867 3.867 3.867 . 0 0 "[ ]" 2
73 1 14 CYS HA 1 15 LYS H 1.800 . 3.200 3.416 3.416 3.416 0.216 1 0 "[ ]" 2
74 1 14 CYS H 1 15 LYS H 1.800 . 2.700 1.948 1.948 1.948 . 0 0 "[ ]" 2
75 1 14 CYS H 1 14 CYS HB3 1.800 . 3.200 3.377 3.377 3.377 0.177 1 0 "[ ]" 2
76 1 14 CYS H 1 14 CYS HB2 1.800 . 2.700 2.088 2.088 2.088 . 0 0 "[ ]" 2
77 1 14 CYS HB3 1 15 LYS H 1.800 . 3.200 3.244 3.244 3.244 0.044 1 0 "[ ]" 2
78 1 14 CYS HB2 1 15 LYS H 1.800 . 2.700 2.651 2.651 2.651 . 0 0 "[ ]" 2
79 1 15 LYS HA 1 16 ASN H 1.800 . 4.500 3.488 3.488 3.488 . 0 0 "[ ]" 2
80 1 15 LYS H 1 15 LYS QB 1.800 . 3.700 1.951 1.951 1.951 . 0 0 "[ ]" 2
81 1 15 LYS H 1 15 LYS QG 1.800 . 3.700 3.324 3.324 3.324 . 0 0 "[ ]" 2
82 1 17 ASN HA 1 18 GLU H 1.800 . 2.700 2.332 2.332 2.332 . 0 0 "[ ]" 2
83 1 17 ASN HA 1 19 GLN H 1.800 . 3.600 3.172 3.172 3.172 . 0 0 "[ ]" 2
84 1 18 GLU HA 1 19 GLN H 1.800 . 3.200 3.226 3.226 3.226 0.026 1 0 "[ ]" 2
85 1 18 GLU H 1 19 GLN H 1.800 . 3.200 2.592 2.592 2.592 . 0 0 "[ ]" 2
86 1 18 GLU QB 1 19 GLN H 1.800 . 4.200 3.464 3.464 3.464 . 0 0 "[ ]" 2
87 1 18 GLU HA 1 20 CYS H 1.800 . 3.600 3.116 3.116 3.116 . 0 0 "[ ]" 2
88 1 18 GLU H 1 20 CYS H 1.800 . 4.500 4.526 4.526 4.526 0.026 1 0 "[ ]" 2
89 1 18 GLU HA 1 21 GLN H 1.800 . 3.600 3.539 3.539 3.539 . 0 0 "[ ]" 2
90 1 18 GLU H 1 18 GLU QB 1.800 . 3.700 2.057 2.057 2.057 . 0 0 "[ ]" 2
91 1 18 GLU H 1 18 GLU QG 1.800 . 5.500 2.955 2.955 2.955 . 0 0 "[ ]" 2
92 1 19 GLN HA 1 20 CYS H 1.800 . 3.200 3.296 3.296 3.296 0.096 1 0 "[ ]" 2
93 1 19 GLN H 1 20 CYS H 1.800 . 3.200 2.562 2.562 2.562 . 0 0 "[ ]" 2
94 1 19 GLN QB 1 20 CYS H 1.800 . 4.200 3.272 3.272 3.272 . 0 0 "[ ]" 2
95 1 19 GLN H 1 21 GLN H 1.800 . 4.500 4.285 4.285 4.285 . 0 0 "[ ]" 2
96 1 19 GLN H 1 19 GLN QB 1.800 . 3.700 2.029 2.029 2.029 . 0 0 "[ ]" 2
97 1 20 CYS HA 1 21 GLN H 1.800 . 3.200 3.169 3.169 3.169 . 0 0 "[ ]" 2
98 1 20 CYS H 1 21 GLN H 1.800 . 3.200 2.270 2.270 2.270 . 0 0 "[ ]" 2
99 1 20 CYS QB 1 21 GLN H 1.800 . 5.500 3.951 3.951 3.951 . 0 0 "[ ]" 2
100 1 20 CYS HA 1 23 SER H 1.800 . 3.600 3.246 3.246 3.246 . 0 0 "[ ]" 2
101 1 20 CYS HB3 1 24 CYS HA 1.800 . 4.500 4.508 4.508 4.508 0.008 1 0 "[ ]" 2
102 1 20 CYS HB2 1 24 CYS HA 1.800 . 4.500 2.839 2.839 2.839 . 0 0 "[ ]" 2
103 1 20 CYS HB2 1 24 CYS HB2 1.800 . 4.500 3.509 3.509 3.509 . 0 0 "[ ]" 2
104 1 20 CYS H 1 20 CYS HB3 1.800 . 3.200 2.919 2.919 2.919 . 0 0 "[ ]" 2
105 1 20 CYS H 1 20 CYS HB2 1.800 . 3.600 3.680 3.680 3.680 0.080 1 0 "[ ]" 2
106 1 20 CYS H 1 21 GLN QE 1.800 . 5.500 4.107 4.107 4.107 . 0 0 "[ ]" 2
107 1 21 GLN HA 1 22 LYS H 1.800 . 3.200 3.275 3.275 3.275 0.075 1 0 "[ ]" 2
108 1 21 GLN H 1 22 LYS H 1.800 . 3.200 2.636 2.636 2.636 . 0 0 "[ ]" 2
109 1 21 GLN QB 1 22 LYS H 1.800 . 4.600 3.333 3.333 3.333 . 0 0 "[ ]" 2
110 1 21 GLN QB 1 21 GLN QE 1.800 . 6.500 3.665 3.665 3.665 . 0 0 "[ ]" 2
111 1 21 GLN H 1 21 GLN QG 1.800 . 4.200 2.137 2.137 2.137 . 0 0 "[ ]" 2
112 1 21 GLN H 1 21 GLN QE 1.800 . 5.500 4.092 4.092 4.092 . 0 0 "[ ]" 2
113 1 22 LYS HA 1 23 SER H 1.800 . 3.200 3.242 3.242 3.242 0.042 1 0 "[ ]" 2
114 1 22 LYS H 1 23 SER H 1.800 . 3.200 1.960 1.960 1.960 . 0 0 "[ ]" 2
115 1 22 LYS QB 1 23 SER H 1.800 . 4.600 3.408 3.408 3.408 . 0 0 "[ ]" 2
116 1 22 LYS H 1 22 LYS QG 1.800 . 4.200 2.826 2.826 2.826 . 0 0 "[ ]" 2
117 1 23 SER HA 1 24 CYS H 1.800 . 3.200 2.911 2.911 2.911 . 0 0 "[ ]" 2
118 1 23 SER H 1 24 CYS H 1.800 . 3.600 2.304 2.304 2.304 . 0 0 "[ ]" 2
119 1 23 SER QB 1 24 CYS H 1.800 . 5.500 3.851 3.851 3.851 . 0 0 "[ ]" 2
120 1 24 CYS HA 1 25 SER H 1.800 . 3.200 2.230 2.230 2.230 . 0 0 "[ ]" 2
121 1 24 CYS HA 1 26 CYS H 1.800 . 4.500 4.518 4.518 4.518 0.018 1 0 "[ ]" 2
122 1 24 CYS H 1 24 CYS HB3 1.800 . 3.200 1.972 1.972 1.972 . 0 0 "[ ]" 2
123 1 24 CYS H 1 24 CYS HB2 1.800 . 3.200 3.341 3.341 3.341 0.141 1 0 "[ ]" 2
124 1 24 CYS HB3 1 25 SER H 1.800 . 4.500 4.551 4.551 4.551 0.051 1 0 "[ ]" 2
125 1 24 CYS HB2 1 25 SER H 1.800 . 4.500 3.771 3.771 3.771 . 0 0 "[ ]" 2
126 1 25 SER HA 1 26 CYS H 1.800 . 3.600 2.676 2.676 2.676 . 0 0 "[ ]" 2
127 1 25 SER H 1 26 CYS H 1.800 . 3.600 3.619 3.619 3.619 0.019 1 0 "[ ]" 2
128 1 26 CYS HB3 1 30 CYS HB3 1.800 . 3.600 3.525 3.525 3.525 . 0 0 "[ ]" 2
129 1 26 CYS HA 1 30 CYS HB2 1.800 . 4.500 4.483 4.483 4.483 . 0 0 "[ ]" 2
130 1 26 CYS HA 1 37 PRO QD 1.800 . 5.500 3.233 3.233 3.233 . 0 0 "[ ]" 2
131 1 26 CYS H 1 26 CYS HB2 1.800 . 2.700 2.516 2.516 2.516 . 0 0 "[ ]" 2
132 1 26 CYS H 1 26 CYS HB3 1.800 . 3.600 3.687 3.687 3.687 0.087 1 0 "[ ]" 2
133 1 26 CYS HB3 1 27 PRO QD 1.800 . 5.500 2.393 2.393 2.393 . 0 0 "[ ]" 2
134 1 27 PRO HA 1 28 THR H 1.800 . 2.700 2.711 2.711 2.711 0.011 1 0 "[ ]" 2
135 1 27 PRO QD 1 30 CYS HA 1.800 . 5.500 4.268 4.268 4.268 . 0 0 "[ ]" 2
136 1 27 PRO QD 1 30 CYS HB3 1.800 . 5.500 4.584 4.584 4.584 . 0 0 "[ ]" 2
137 1 27 PRO QD 1 30 CYS HB2 1.800 . 5.500 2.926 2.926 2.926 . 0 0 "[ ]" 2
138 1 28 THR HA 1 29 GLY H 1.800 . 2.700 2.737 2.737 2.737 0.037 1 0 "[ ]" 2
139 1 28 THR H 1 29 GLY H 1.800 . 4.500 3.155 3.155 3.155 . 0 0 "[ ]" 2
140 1 28 THR HA 1 30 CYS H 1.800 . 3.200 3.306 3.306 3.306 0.106 1 0 "[ ]" 2
141 1 28 THR H 1 28 THR HB 1.800 . 3.200 2.747 2.747 2.747 . 0 0 "[ ]" 2
142 1 28 THR H 1 28 THR MG 1.800 . 4.700 1.878 1.878 1.878 . 0 0 "[ ]" 2
143 1 28 THR MG 1 29 GLY H 1.800 . 4.700 3.554 3.554 3.554 . 0 0 "[ ]" 2
144 1 29 GLY QA 1 30 CYS H 1.800 . 4.200 2.879 2.879 2.879 . 0 0 "[ ]" 2
145 1 29 GLY H 1 30 CYS H 1.800 . 3.200 1.905 1.905 1.905 . 0 0 "[ ]" 2
146 1 30 CYS HA 1 31 ASN H 1.800 . 2.700 2.658 2.658 2.658 . 0 0 "[ ]" 2
147 1 30 CYS H 1 31 ASN H 1.800 . 4.500 3.498 3.498 3.498 . 0 0 "[ ]" 2
148 1 30 CYS HA 1 32 SER H 1.800 . 3.200 3.200 3.200 3.200 . 0 0 "[ ]" 2
149 1 30 CYS H 1 30 CYS HB3 1.800 . 2.700 2.655 2.655 2.655 . 0 0 "[ ]" 2
150 1 30 CYS H 1 30 CYS HB2 1.800 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 2
151 1 30 CYS HB2 1 31 ASN H 1.800 . 4.500 4.581 4.581 4.581 0.081 1 0 "[ ]" 2
152 1 31 ASN H 1 32 SER H 1.800 . 2.700 2.243 2.243 2.243 . 0 0 "[ ]" 2
153 1 31 ASN QB 1 32 SER H 1.800 . 4.600 3.243 3.243 3.243 . 0 0 "[ ]" 2
154 1 32 SER HA 1 33 ASP H 1.800 . 3.200 2.390 2.390 2.390 . 0 0 "[ ]" 2
155 1 33 ASP HA 1 34 ASP H 1.800 . 3.200 3.245 3.245 3.245 0.045 1 0 "[ ]" 2
156 1 33 ASP QB 1 34 ASP H 1.800 . 4.200 3.419 3.419 3.419 . 0 0 "[ ]" 2
157 1 33 ASP HA 1 36 CYS HB3 1.800 . 4.500 4.516 4.516 4.516 0.016 1 0 "[ ]" 2
158 1 33 ASP HA 1 36 CYS HB2 1.800 . 4.500 3.797 3.797 3.797 . 0 0 "[ ]" 2
159 1 34 ASP HA 1 35 LYS H 1.800 . 2.700 2.770 2.770 2.770 0.070 1 0 "[ ]" 2
160 1 34 ASP H 1 35 LYS H 1.800 . 3.600 2.518 2.518 2.518 . 0 0 "[ ]" 2
161 1 34 ASP QB 1 35 LYS H 1.800 . 5.500 3.782 3.782 3.782 . 0 0 "[ ]" 2
162 1 34 ASP HA 1 36 CYS H 1.800 . 3.600 3.661 3.661 3.661 0.061 1 0 "[ ]" 2
163 1 34 ASP H 1 36 CYS H 1.800 . 4.500 4.442 4.442 4.442 . 0 0 "[ ]" 2
164 1 35 LYS HA 1 36 CYS H 1.800 . 2.700 2.819 2.819 2.819 0.119 1 0 "[ ]" 2
165 1 35 LYS H 1 36 CYS H 1.800 . 2.700 1.969 1.969 1.969 . 0 0 "[ ]" 2
166 1 35 LYS QB 1 36 CYS H 1.800 . 4.600 3.725 3.725 3.725 . 0 0 "[ ]" 2
167 1 35 LYS H 1 35 LYS QG 1.800 . 4.600 4.106 4.106 4.106 . 0 0 "[ ]" 2
168 1 36 CYS H 1 36 CYS HB3 1.800 . 2.700 2.363 2.363 2.363 . 0 0 "[ ]" 2
169 1 36 CYS H 1 36 CYS HB2 1.800 . 2.700 2.752 2.752 2.752 0.052 1 0 "[ ]" 2
170 1 36 CYS HA 1 37 PRO QG 1.800 . 5.500 3.929 3.929 3.929 . 0 0 "[ ]" 2
171 1 37 PRO HA 1 38 CYS H 1.800 . 4.500 2.784 2.784 2.784 . 0 0 "[ ]" 2
172 1 37 PRO QD 1 38 CYS H 1.800 . 4.200 3.682 3.682 3.682 . 0 0 "[ ]" 2
173 1 38 CYS HA 1 39 GLY H 1.800 . 2.700 2.747 2.747 2.747 0.047 1 0 "[ ]" 2
174 1 38 CYS H 1 39 GLY H 1.800 . 4.500 4.392 4.392 4.392 . 0 0 "[ ]" 2
175 1 38 CYS HB2 1 39 GLY H 1.800 . 3.600 3.635 3.635 3.635 0.035 1 0 "[ ]" 2
176 1 38 CYS H 1 38 CYS HB3 1.800 . 2.700 2.735 2.735 2.735 0.035 1 0 "[ ]" 2
177 1 38 CYS H 1 38 CYS HB2 1.800 . 2.700 2.110 2.110 2.110 . 0 0 "[ ]" 2
178 1 39 GLY QA 1 40 ASN H 1.800 . 4.200 2.849 2.849 2.849 . 0 0 "[ ]" 2
179 1 39 GLY H 1 40 ASN H 1.800 . 3.200 2.639 2.639 2.639 . 0 0 "[ ]" 2
180 1 40 ASN H 1 40 ASN QD 1.800 . 5.500 4.572 4.572 4.572 . 0 0 "[ ]" 2
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