NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470643 |
1aoo   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aoo
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 6
_Distance_constraint_stats_list.Viol_total 0.033
_Distance_constraint_stats_list.Viol_max 0.015
_Distance_constraint_stats_list.Viol_rms 0.0041
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0056
_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 0.006 0.006 1 0 "[ ]"
1 9 CYS 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.008 0.005 1 0 "[ ]"
1 14 CYS 0.005 0.005 1 0 "[ ]"
1 20 CYS 0.006 0.006 1 0 "[ ]"
1 24 CYS 0.015 0.015 1 0 "[ ]"
1 26 CYS 0.019 0.015 1 0 "[ ]"
1 30 CYS 0.004 0.004 1 0 "[ ]"
1 36 CYS 0.002 0.002 1 0 "[ ]"
1 38 CYS 0.002 0.002 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 5.000 5.000 5.000 4.994 4.994 4.994 0.006 1 0 "[ ]" 1
2 1 7 CYS SG 1 9 CYS SG 4.330 3.880 4.780 4.117 4.117 4.117 . 0 0 "[ ]" 1
3 1 9 CYS SG 1 24 CYS SG 4.330 3.880 4.780 4.725 4.725 4.725 . 0 0 "[ ]" 1
4 1 7 CYS SG 1 24 CYS SG 4.330 3.880 4.780 4.175 4.175 4.175 . 0 0 "[ ]" 1
5 1 24 CYS SG 1 38 CYS SG 4.330 3.880 4.780 4.519 4.519 4.519 . 0 0 "[ ]" 1
6 1 14 CYS SG 1 38 CYS SG 4.330 3.880 4.780 4.501 4.501 4.501 . 0 0 "[ ]" 1
7 1 14 CYS SG 1 36 CYS SG 4.330 3.880 4.780 4.485 4.485 4.485 . 0 0 "[ ]" 1
8 1 11 CYS SG 1 14 CYS SG 4.330 3.880 4.780 4.785 4.785 4.785 0.005 1 0 "[ ]" 1
9 1 11 CYS SG 1 30 CYS SG 5.000 5.000 5.000 4.996 4.996 4.996 0.004 1 0 "[ ]" 1
10 1 11 CYS SG 1 36 CYS SG 4.330 3.880 4.780 3.881 3.881 3.881 . 0 0 "[ ]" 1
11 1 26 CYS SG 1 30 CYS SG 4.330 3.880 4.780 3.967 3.967 3.967 . 0 0 "[ ]" 1
12 1 30 CYS SG 1 36 CYS SG 4.330 3.880 4.780 3.980 3.980 3.980 . 0 0 "[ ]" 1
13 1 26 CYS SG 1 38 CYS SG 4.330 3.880 4.780 4.782 4.782 4.782 0.002 1 0 "[ ]" 1
14 1 26 CYS SG 1 36 CYS SG 4.330 3.880 4.780 4.782 4.782 4.782 0.002 1 0 "[ ]" 1
15 1 24 CYS SG 1 26 CYS SG 4.330 3.880 4.780 3.865 3.865 3.865 0.015 1 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 204
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 5.788
_Distance_constraint_stats_list.Viol_max 0.328
_Distance_constraint_stats_list.Viol_rms 0.0613
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0284
_Distance_constraint_stats_list.Viol_average_violations_only 0.1135
_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 0.346 0.169 1 0 "[ ]"
1 4 GLY 0.169 0.169 1 0 "[ ]"
1 5 HIS 0.728 0.172 1 0 "[ ]"
1 6 GLU 0.000 0.000 . 0 "[ ]"
1 7 CYS 0.065 0.050 1 0 "[ ]"
1 8 GLN 0.342 0.172 1 0 "[ ]"
1 9 CYS 0.344 0.186 1 0 "[ ]"
1 10 GLN 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.275 0.233 1 0 "[ ]"
1 12 GLY 0.043 0.043 1 0 "[ ]"
1 13 SER 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.505 0.251 1 0 "[ ]"
1 15 LYS 0.069 0.069 1 0 "[ ]"
1 16 ASN 0.000 0.000 . 0 "[ ]"
1 17 ASN 0.056 0.056 1 0 "[ ]"
1 18 GLU 0.026 0.026 1 0 "[ ]"
1 19 GLN 0.233 0.151 1 0 "[ ]"
1 20 CYS 0.395 0.151 1 0 "[ ]"
1 21 GLN 0.050 0.050 1 0 "[ ]"
1 22 LYS 0.108 0.059 1 0 "[ ]"
1 23 SER 0.225 0.118 1 0 "[ ]"
1 24 CYS 0.668 0.328 1 0 "[ ]"
1 25 SER 0.113 0.113 1 0 "[ ]"
1 26 CYS 0.562 0.194 1 0 "[ ]"
1 27 PRO 0.138 0.103 1 0 "[ ]"
1 28 THR 0.352 0.166 1 0 "[ ]"
1 29 GLY 0.369 0.266 1 0 "[ ]"
1 30 CYS 0.680 0.266 1 0 "[ ]"
1 31 ASN 0.024 0.024 1 0 "[ ]"
1 32 SER 0.027 0.027 1 0 "[ ]"
1 33 ASP 0.000 0.000 . 0 "[ ]"
1 34 ASP 0.404 0.143 1 0 "[ ]"
1 35 LYS 0.329 0.186 1 0 "[ ]"
1 36 CYS 0.925 0.189 1 0 "[ ]"
1 37 PRO 0.136 0.136 1 0 "[ ]"
1 38 CYS 0.929 0.189 1 0 "[ ]"
1 39 GLY 0.210 0.184 1 0 "[ ]"
1 40 ASN 0.187 0.161 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 1 GLN HA 1 2 ASN H 1.800 . 3.600 2.557 2.557 2.557 . 0 0 "[ ]" 2
2 1 1 GLN H1 1 2 ASN H 1.800 . 4.600 2.954 2.954 2.954 . 0 0 "[ ]" 2
3 1 2 ASN HA 1 3 GLU H 1.800 . 3.200 2.398 2.398 2.398 . 0 0 "[ ]" 2
4 1 2 ASN QB 1 3 GLU H 1.800 . 4.200 3.852 3.852 3.852 . 0 0 "[ ]" 2
5 1 3 GLU HA 1 4 GLY H 1.800 . 2.700 2.869 2.869 2.869 0.169 1 0 "[ ]" 2
6 1 3 GLU HA 1 5 HIS HE1 1.800 . 3.600 3.637 3.637 3.637 0.037 1 0 "[ ]" 2
7 1 3 GLU H 1 4 GLY H 1.800 . 3.600 2.476 2.476 2.476 . 0 0 "[ ]" 2
8 1 3 GLU HA 1 5 HIS HD2 1.800 . 3.600 3.740 3.740 3.740 0.140 1 0 "[ ]" 2
9 1 3 GLU H 1 3 GLU QB 1.800 . 3.700 2.859 2.859 2.859 . 0 0 "[ ]" 2
10 1 3 GLU H 1 3 GLU QG 1.800 . 4.200 1.956 1.956 1.956 . 0 0 "[ ]" 2
11 1 3 GLU QG 1 4 GLY H 1.800 . 4.200 3.487 3.487 3.487 . 0 0 "[ ]" 2
12 1 4 GLY QA 1 5 HIS H 1.800 . 3.700 2.543 2.543 2.543 . 0 0 "[ ]" 2
13 1 5 HIS HA 1 6 GLU H 1.800 . 4.500 2.635 2.635 2.635 . 0 0 "[ ]" 2
14 1 5 HIS H 1 6 GLU H 1.800 . 4.500 4.403 4.403 4.403 . 0 0 "[ ]" 2
15 1 5 HIS QB 1 6 GLU H 1.800 . 3.700 2.150 2.150 2.150 . 0 0 "[ ]" 2
16 1 5 HIS HD2 1 28 THR MG 1.800 . 6.000 2.378 2.378 2.378 . 0 0 "[ ]" 2
17 1 5 HIS HE1 1 28 THR MG 1.800 . 6.000 4.993 4.993 4.993 . 0 0 "[ ]" 2
18 1 5 HIS HE1 1 26 CYS HB2 1.800 . 3.600 3.761 3.761 3.761 0.161 1 0 "[ ]" 2
19 1 5 HIS HE1 1 8 GLN H 1.800 . 4.500 4.366 4.366 4.366 . 0 0 "[ ]" 2
20 1 5 HIS HD2 1 8 GLN H 1.800 . 4.500 4.672 4.672 4.672 0.172 1 0 "[ ]" 2
21 1 5 HIS HD2 1 25 SER HA 1.800 . 4.500 4.613 4.613 4.613 0.113 1 0 "[ ]" 2
22 1 5 HIS HE1 1 24 CYS HB3 1.800 . 3.600 3.655 3.655 3.655 0.055 1 0 "[ ]" 2
23 1 5 HIS HE1 1 26 CYS H 1.800 . 4.500 3.891 3.891 3.891 . 0 0 "[ ]" 2
24 1 5 HIS H 1 23 SER HA 1.800 . 4.500 4.549 4.549 4.549 0.049 1 0 "[ ]" 2
25 1 5 HIS QB 1 5 HIS HD2 1.800 . 3.700 2.790 2.790 2.790 . 0 0 "[ ]" 2
26 1 6 GLU HA 1 7 CYS H 1.800 . 3.600 2.258 2.258 2.258 . 0 0 "[ ]" 2
27 1 6 GLU H 1 7 CYS H 1.800 . 4.500 4.496 4.496 4.496 . 0 0 "[ ]" 2
28 1 6 GLU QB 1 7 CYS H 1.800 . 3.700 3.277 3.277 3.277 . 0 0 "[ ]" 2
29 1 6 GLU H 1 6 GLU QG 1.800 . 4.200 3.270 3.270 3.270 . 0 0 "[ ]" 2
30 1 6 GLU QB 1 8 GLN QE 1.800 . 5.600 2.750 2.750 2.750 . 0 0 "[ ]" 2
31 1 6 GLU QG 1 7 CYS H 1.800 . 4.600 4.072 4.072 4.072 . 0 0 "[ ]" 2
32 1 7 CYS H 1 21 GLN HA 1.800 . 4.500 3.979 3.979 3.979 . 0 0 "[ ]" 2
33 1 7 CYS HA 1 8 GLN H 1.800 . 2.700 2.210 2.210 2.210 . 0 0 "[ ]" 2
34 1 7 CYS H 1 8 GLN H 1.800 . 4.500 4.473 4.473 4.473 . 0 0 "[ ]" 2
35 1 7 CYS HB3 1 8 GLN H 1.800 . 4.500 4.337 4.337 4.337 . 0 0 "[ ]" 2
36 1 7 CYS HB2 1 8 GLN H 1.800 . 4.500 4.512 4.512 4.512 0.012 1 0 "[ ]" 2
37 1 7 CYS HB3 1 21 GLN HA 1.800 . 2.700 2.750 2.750 2.750 0.050 1 0 "[ ]" 2
38 1 7 CYS H 1 7 CYS HB3 1.800 . 2.700 2.703 2.703 2.703 0.003 1 0 "[ ]" 2
39 1 7 CYS H 1 7 CYS HB2 1.800 . 2.700 2.280 2.280 2.280 . 0 0 "[ ]" 2
40 1 8 GLN HA 1 9 CYS H 1.800 . 4.500 3.033 3.033 3.033 . 0 0 "[ ]" 2
41 1 8 GLN H 1 9 CYS H 1.800 . 2.700 2.803 2.803 2.803 0.103 1 0 "[ ]" 2
42 1 8 GLN QB 1 9 CYS H 1.800 . 4.200 3.747 3.747 3.747 . 0 0 "[ ]" 2
43 1 8 GLN H 1 8 GLN QG 1.800 . 4.200 3.136 3.136 3.136 . 0 0 "[ ]" 2
44 1 8 GLN QE 1 28 THR MG 1.800 . 5.600 3.534 3.534 3.534 . 0 0 "[ ]" 2
45 1 8 GLN H 1 9 CYS HB2 1.800 . 4.500 4.555 4.555 4.555 0.055 1 0 "[ ]" 2
46 1 9 CYS HA 1 10 GLN H 1.800 . 3.200 2.234 2.234 2.234 . 0 0 "[ ]" 2
47 1 9 CYS H 1 14 CYS HB2 1.800 . 3.600 3.786 3.786 3.786 0.186 1 0 "[ ]" 2
48 1 9 CYS H 1 14 CYS HB3 1.800 . 4.500 3.540 3.540 3.540 . 0 0 "[ ]" 2
49 1 9 CYS HB2 1 14 CYS HB3 1.800 . 3.600 2.030 2.030 2.030 . 0 0 "[ ]" 2
50 1 9 CYS HB2 1 14 CYS HB2 1.800 . 3.200 1.910 1.910 1.910 . 0 0 "[ ]" 2
51 1 9 CYS H 1 9 CYS HB2 1.800 . 2.700 2.047 2.047 2.047 . 0 0 "[ ]" 2
52 1 9 CYS H 1 9 CYS HB3 1.800 . 3.600 3.427 3.427 3.427 . 0 0 "[ ]" 2
53 1 10 GLN HA 1 11 CYS H 1.800 . 3.200 3.126 3.126 3.126 . 0 0 "[ ]" 2
54 1 10 GLN H 1 10 GLN QG 1.800 . 4.200 3.107 3.107 3.107 . 0 0 "[ ]" 2
55 1 10 GLN HA 1 10 GLN QE 1.800 . 5.500 4.443 4.443 4.443 . 0 0 "[ ]" 2
56 1 11 CYS H 1 11 CYS HB3 1.800 . 3.200 3.433 3.433 3.433 0.233 1 0 "[ ]" 2
57 1 11 CYS H 1 11 CYS HB2 1.800 . 2.700 2.507 2.507 2.507 . 0 0 "[ ]" 2
58 1 11 CYS HA 1 12 GLY H 1.800 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 2
59 1 11 CYS HA 1 13 SER H 1.800 . 4.500 4.309 4.309 4.309 . 0 0 "[ ]" 2
60 1 11 CYS H 1 12 GLY H 1.800 . 4.500 4.331 4.331 4.331 . 0 0 "[ ]" 2
61 1 11 CYS HB2 1 12 GLY H 1.800 . 3.200 2.685 2.685 2.685 . 0 0 "[ ]" 2
62 1 11 CYS HB2 1 13 SER H 1.800 . 4.500 2.638 2.638 2.638 . 0 0 "[ ]" 2
63 1 11 CYS HB2 1 14 CYS H 1.800 . 4.500 2.460 2.460 2.460 . 0 0 "[ ]" 2
64 1 12 GLY QA 1 13 SER H 1.800 . 4.200 2.884 2.884 2.884 . 0 0 "[ ]" 2
65 1 12 GLY QA 1 14 CYS H 1.800 . 4.600 4.119 4.119 4.119 . 0 0 "[ ]" 2
66 1 12 GLY H 1 13 SER H 1.800 . 3.200 1.904 1.904 1.904 . 0 0 "[ ]" 2
67 1 12 GLY H 1 14 CYS H 1.800 . 4.500 3.814 3.814 3.814 . 0 0 "[ ]" 2
68 1 12 GLY H 1 15 LYS QD 1.800 . 5.500 4.204 4.204 4.204 . 0 0 "[ ]" 2
69 1 12 GLY H 1 15 LYS QG 1.800 . 5.500 4.307 4.307 4.307 . 0 0 "[ ]" 2
70 1 12 GLY H 1 15 LYS QB 1.800 . 5.500 4.643 4.643 4.643 . 0 0 "[ ]" 2
71 1 13 SER HA 1 14 CYS H 1.800 . 3.600 3.581 3.581 3.581 . 0 0 "[ ]" 2
72 1 13 SER H 1 14 CYS H 1.800 . 3.200 2.485 2.485 2.485 . 0 0 "[ ]" 2
73 1 13 SER H 1 15 LYS H 1.800 . 4.500 4.211 4.211 4.211 . 0 0 "[ ]" 2
74 1 13 SER QB 1 14 CYS H 1.800 . 5.500 2.695 2.695 2.695 . 0 0 "[ ]" 2
75 1 14 CYS HA 1 16 ASN H 1.800 . 4.500 3.793 3.793 3.793 . 0 0 "[ ]" 2
76 1 14 CYS H 1 15 LYS H 1.800 . 2.700 2.502 2.502 2.502 . 0 0 "[ ]" 2
77 1 14 CYS HB3 1 15 LYS H 1.800 . 3.200 3.269 3.269 3.269 0.069 1 0 "[ ]" 2
78 1 14 CYS HB2 1 15 LYS H 1.800 . 2.700 2.053 2.053 2.053 . 0 0 "[ ]" 2
79 1 14 CYS H 1 14 CYS HB3 1.800 . 3.200 3.451 3.451 3.451 0.251 1 0 "[ ]" 2
80 1 14 CYS H 1 14 CYS HB2 1.800 . 2.700 2.385 2.385 2.385 . 0 0 "[ ]" 2
81 1 15 LYS HA 1 16 ASN H 1.800 . 4.500 3.522 3.522 3.522 . 0 0 "[ ]" 2
82 1 15 LYS H 1 16 ASN H 1.800 . 4.500 2.927 2.927 2.927 . 0 0 "[ ]" 2
83 1 15 LYS H 1 15 LYS QB 1.800 . 3.700 1.995 1.995 1.995 . 0 0 "[ ]" 2
84 1 15 LYS H 1 15 LYS QG 1.800 . 3.700 3.001 3.001 3.001 . 0 0 "[ ]" 2
85 1 15 LYS QE 1 16 ASN QD 1.800 . 5.200 2.721 2.721 2.721 . 0 0 "[ ]" 2
86 1 15 LYS QG 1 16 ASN QD 1.800 . 6.500 2.750 2.750 2.750 . 0 0 "[ ]" 2
87 1 17 ASN HA 1 18 GLU H 1.800 . 2.700 2.245 2.245 2.245 . 0 0 "[ ]" 2
88 1 17 ASN HA 1 19 GLN H 1.800 . 3.200 3.256 3.256 3.256 0.056 1 0 "[ ]" 2
89 1 17 ASN H 1 18 GLU H 1.800 . 4.500 4.337 4.337 4.337 . 0 0 "[ ]" 2
90 1 17 ASN QB 1 18 GLU H 1.800 . 5.500 3.936 3.936 3.936 . 0 0 "[ ]" 2
91 1 18 GLU HA 1 19 GLN H 1.800 . 3.200 3.226 3.226 3.226 0.026 1 0 "[ ]" 2
92 1 18 GLU HA 1 20 CYS H 1.800 . 4.500 3.357 3.357 3.357 . 0 0 "[ ]" 2
93 1 18 GLU HA 1 21 GLN H 1.800 . 3.200 2.764 2.764 2.764 . 0 0 "[ ]" 2
94 1 18 GLU H 1 19 GLN H 1.800 . 3.200 2.645 2.645 2.645 . 0 0 "[ ]" 2
95 1 18 GLU H 1 18 GLU QB 1.800 . 3.700 2.458 2.458 2.458 . 0 0 "[ ]" 2
96 1 18 GLU H 1 18 GLU QG 1.800 . 3.700 1.911 1.911 1.911 . 0 0 "[ ]" 2
97 1 18 GLU HA 1 21 GLN QG 1.800 . 3.700 2.094 2.094 2.094 . 0 0 "[ ]" 2
98 1 19 GLN HA 1 20 CYS H 1.800 . 3.200 3.351 3.351 3.351 0.151 1 0 "[ ]" 2
99 1 19 GLN H 1 20 CYS H 1.800 . 2.700 2.469 2.469 2.469 . 0 0 "[ ]" 2
100 1 19 GLN H 1 21 GLN H 1.800 . 4.500 3.747 3.747 3.747 . 0 0 "[ ]" 2
101 1 19 GLN QB 1 20 CYS H 1.800 . 3.700 3.083 3.083 3.083 . 0 0 "[ ]" 2
102 1 19 GLN H 1 19 GLN QB 1.800 . 3.700 1.999 1.999 1.999 . 0 0 "[ ]" 2
103 1 19 GLN H 1 19 GLN QG 1.800 . 4.200 3.594 3.594 3.594 . 0 0 "[ ]" 2
104 1 20 CYS HA 1 21 GLN H 1.800 . 4.500 3.264 3.264 3.264 . 0 0 "[ ]" 2
105 1 20 CYS HA 1 23 SER H 1.800 . 4.500 4.149 4.149 4.149 . 0 0 "[ ]" 2
106 1 20 CYS H 1 21 GLN H 1.800 . 3.200 1.942 1.942 1.942 . 0 0 "[ ]" 2
107 1 20 CYS H 1 22 LYS H 1.800 . 4.500 4.550 4.550 4.550 0.050 1 0 "[ ]" 2
108 1 20 CYS H 1 20 CYS HB3 1.800 . 2.700 2.785 2.785 2.785 0.085 1 0 "[ ]" 2
109 1 20 CYS H 1 20 CYS HB2 1.800 . 3.600 3.709 3.709 3.709 0.109 1 0 "[ ]" 2
110 1 21 GLN HA 1 22 LYS H 1.800 . 3.600 3.050 3.050 3.050 . 0 0 "[ ]" 2
111 1 21 GLN H 1 22 LYS H 1.800 . 3.200 3.117 3.117 3.117 . 0 0 "[ ]" 2
112 1 21 GLN QB 1 22 LYS H 1.800 . 4.200 3.765 3.765 3.765 . 0 0 "[ ]" 2
113 1 21 GLN HA 1 21 GLN QE 1.800 . 5.500 4.495 4.495 4.495 . 0 0 "[ ]" 2
114 1 21 GLN H 1 22 LYS QD 1.800 . 5.500 3.930 3.930 3.930 . 0 0 "[ ]" 2
115 1 21 GLN H 1 21 GLN QB 1.800 . 3.700 2.084 2.084 2.084 . 0 0 "[ ]" 2
116 1 21 GLN H 1 21 GLN QG 1.800 . 3.700 2.730 2.730 2.730 . 0 0 "[ ]" 2
117 1 22 LYS HA 1 23 SER H 1.800 . 3.200 3.259 3.259 3.259 0.059 1 0 "[ ]" 2
118 1 22 LYS H 1 23 SER H 1.800 . 2.700 1.938 1.938 1.938 . 0 0 "[ ]" 2
119 1 22 LYS QB 1 23 SER H 1.800 . 4.200 3.911 3.911 3.911 . 0 0 "[ ]" 2
120 1 22 LYS H 1 22 LYS QG 1.800 . 3.700 2.162 2.162 2.162 . 0 0 "[ ]" 2
121 1 23 SER HA 1 24 CYS H 1.800 . 2.700 2.818 2.818 2.818 0.118 1 0 "[ ]" 2
122 1 23 SER H 1 24 CYS H 1.800 . 3.600 2.385 2.385 2.385 . 0 0 "[ ]" 2
123 1 23 SER QB 1 24 CYS H 1.800 . 4.600 3.831 3.831 3.831 . 0 0 "[ ]" 2
124 1 23 SER QB 1 40 ASN QD 1.800 . 5.600 3.398 3.398 3.398 . 0 0 "[ ]" 2
125 1 23 SER H 1 23 SER QB 1.800 . 3.700 2.729 2.729 2.729 . 0 0 "[ ]" 2
126 1 24 CYS HA 1 25 SER H 1.800 . 2.700 2.244 2.244 2.244 . 0 0 "[ ]" 2
127 1 24 CYS HA 1 26 CYS H 1.800 . 3.600 3.767 3.767 3.767 0.167 1 0 "[ ]" 2
128 1 24 CYS H 1 24 CYS HB3 1.800 . 3.200 2.441 2.441 2.441 . 0 0 "[ ]" 2
129 1 24 CYS H 1 24 CYS HB2 1.800 . 3.200 3.528 3.528 3.528 0.328 1 0 "[ ]" 2
130 1 24 CYS HB3 1 25 SER H 1.800 . 4.500 4.486 4.486 4.486 . 0 0 "[ ]" 2
131 1 25 SER HA 1 26 CYS H 1.800 . 3.600 3.197 3.197 3.197 . 0 0 "[ ]" 2
132 1 25 SER H 1 26 CYS H 1.800 . 3.200 2.957 2.957 2.957 . 0 0 "[ ]" 2
133 1 25 SER QB 1 26 CYS H 1.800 . 5.500 3.984 3.984 3.984 . 0 0 "[ ]" 2
134 1 26 CYS H 1 26 CYS HB3 1.800 . 3.200 3.394 3.394 3.394 0.194 1 0 "[ ]" 2
135 1 26 CYS H 1 26 CYS HB2 1.800 . 2.700 2.064 2.064 2.064 . 0 0 "[ ]" 2
136 1 26 CYS H 1 27 PRO QD 1.800 . 4.600 4.145 4.145 4.145 . 0 0 "[ ]" 2
137 1 26 CYS HB3 1 30 CYS H 1.800 . 3.600 3.640 3.640 3.640 0.040 1 0 "[ ]" 2
138 1 27 PRO HA 1 28 THR H 1.800 . 2.700 2.216 2.216 2.216 . 0 0 "[ ]" 2
139 1 27 PRO HA 1 29 GLY H 1.800 . 4.500 4.603 4.603 4.603 0.103 1 0 "[ ]" 2
140 1 27 PRO HA 1 28 THR HA 1.800 . 4.500 4.535 4.535 4.535 0.035 1 0 "[ ]" 2
141 1 27 PRO HA 1 28 THR MG 1.800 . 5.500 3.910 3.910 3.910 . 0 0 "[ ]" 2
142 1 27 PRO QB 1 28 THR H 1.800 . 4.200 3.763 3.763 3.763 . 0 0 "[ ]" 2
143 1 27 PRO QG 1 28 THR H 1.800 . 5.500 4.719 4.719 4.719 . 0 0 "[ ]" 2
144 1 27 PRO QD 1 30 CYS H 1.800 . 5.500 4.075 4.075 4.075 . 0 0 "[ ]" 2
145 1 27 PRO QD 1 30 CYS QB 1.800 . 6.500 3.507 3.507 3.507 . 0 0 "[ ]" 2
146 1 27 PRO QG 1 30 CYS H 1.800 . 5.500 3.918 3.918 3.918 . 0 0 "[ ]" 2
147 1 27 PRO QB 1 30 CYS H 1.800 . 5.500 4.810 4.810 4.810 . 0 0 "[ ]" 2
148 1 28 THR HA 1 29 GLY H 1.800 . 2.700 2.185 2.185 2.185 . 0 0 "[ ]" 2
149 1 28 THR HA 1 30 CYS H 1.800 . 3.200 3.351 3.351 3.351 0.151 1 0 "[ ]" 2
150 1 28 THR H 1 29 GLY H 1.800 . 4.500 3.572 3.572 3.572 . 0 0 "[ ]" 2
151 1 28 THR H 1 30 CYS H 1.800 . 4.500 4.666 4.666 4.666 0.166 1 0 "[ ]" 2
152 1 28 THR MG 1 30 CYS H 1.800 . 6.000 4.908 4.908 4.908 . 0 0 "[ ]" 2
153 1 28 THR MG 1 29 GLY H 1.800 . 5.100 3.953 3.953 3.953 . 0 0 "[ ]" 2
154 1 28 THR H 1 28 THR HB 1.800 . 3.600 3.596 3.596 3.596 . 0 0 "[ ]" 2
155 1 28 THR H 1 28 THR MG 1.800 . 5.100 2.171 2.171 2.171 . 0 0 "[ ]" 2
156 1 29 GLY QA 1 30 CYS H 1.800 . 4.200 2.975 2.975 2.975 . 0 0 "[ ]" 2
157 1 29 GLY QA 1 31 ASN QD 1.800 . 5.600 3.836 3.836 3.836 . 0 0 "[ ]" 2
158 1 29 GLY H 1 30 CYS H 1.800 . 3.200 1.534 1.534 1.534 0.266 1 0 "[ ]" 2
159 1 30 CYS HA 1 31 ASN H 1.800 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 2
160 1 30 CYS HA 1 32 SER H 1.800 . 4.500 3.452 3.452 3.452 . 0 0 "[ ]" 2
161 1 30 CYS H 1 31 ASN H 1.800 . 4.500 4.464 4.464 4.464 . 0 0 "[ ]" 2
162 1 30 CYS H 1 30 CYS HB3 1.800 . 2.700 2.732 2.732 2.732 0.032 1 0 "[ ]" 2
163 1 30 CYS H 1 30 CYS HB2 1.800 . 2.700 2.147 2.147 2.147 . 0 0 "[ ]" 2
164 1 30 CYS HB2 1 31 ASN H 1.800 . 4.500 4.524 4.524 4.524 0.024 1 0 "[ ]" 2
165 1 31 ASN H 1 32 SER H 1.800 . 2.700 1.988 1.988 1.988 . 0 0 "[ ]" 2
166 1 31 ASN QB 1 32 SER H 1.800 . 4.600 3.564 3.564 3.564 . 0 0 "[ ]" 2
167 1 31 ASN H 1 31 ASN QB 1.800 . 3.700 2.511 2.511 2.511 . 0 0 "[ ]" 2
168 1 31 ASN H 1 32 SER QB 1.800 . 5.500 3.337 3.337 3.337 . 0 0 "[ ]" 2
169 1 31 ASN H 1 31 ASN QD 1.800 . 5.500 4.054 4.054 4.054 . 0 0 "[ ]" 2
170 1 32 SER HA 1 33 ASP H 1.800 . 3.200 2.597 2.597 2.597 . 0 0 "[ ]" 2
171 1 32 SER HA 1 34 ASP H 1.800 . 4.500 4.527 4.527 4.527 0.027 1 0 "[ ]" 2
172 1 32 SER H 1 33 ASP H 1.800 . 4.500 4.476 4.476 4.476 . 0 0 "[ ]" 2
173 1 32 SER QB 1 33 ASP H 1.800 . 4.600 2.258 2.258 2.258 . 0 0 "[ ]" 2
174 1 32 SER QB 1 34 ASP H 1.800 . 5.500 2.831 2.831 2.831 . 0 0 "[ ]" 2
175 1 32 SER H 1 32 SER QB 1.800 . 3.700 2.258 2.258 2.258 . 0 0 "[ ]" 2
176 1 33 ASP HA 1 34 ASP H 1.800 . 3.600 3.544 3.544 3.544 . 0 0 "[ ]" 2
177 1 33 ASP H 1 34 ASP H 1.800 . 3.200 2.117 2.117 2.117 . 0 0 "[ ]" 2
178 1 33 ASP QB 1 34 ASP H 1.800 . 4.200 2.722 2.722 2.722 . 0 0 "[ ]" 2
179 1 33 ASP H 1 33 ASP QB 1.800 . 3.700 2.134 2.134 2.134 . 0 0 "[ ]" 2
180 1 34 ASP HA 1 35 LYS H 1.800 . 2.700 2.843 2.843 2.843 0.143 1 0 "[ ]" 2
181 1 34 ASP H 1 36 CYS H 1.800 . 4.500 4.617 4.617 4.617 0.117 1 0 "[ ]" 2
182 1 34 ASP HA 1 36 CYS H 1.800 . 3.200 3.317 3.317 3.317 0.117 1 0 "[ ]" 2
183 1 34 ASP H 1 34 ASP QB 1.800 . 3.700 2.111 2.111 2.111 . 0 0 "[ ]" 2
184 1 35 LYS HA 1 36 CYS H 1.800 . 2.700 2.886 2.886 2.886 0.186 1 0 "[ ]" 2
185 1 35 LYS H 1 36 CYS H 1.800 . 3.200 2.049 2.049 2.049 . 0 0 "[ ]" 2
186 1 36 CYS HA 1 38 CYS H 1.800 . 3.600 3.046 3.046 3.046 . 0 0 "[ ]" 2
187 1 36 CYS H 1 37 PRO QG 1.800 . 4.600 4.108 4.108 4.108 . 0 0 "[ ]" 2
188 1 36 CYS H 1 36 CYS HB3 1.800 . 2.700 2.838 2.838 2.838 0.138 1 0 "[ ]" 2
189 1 36 CYS H 1 36 CYS HB2 1.800 . 2.700 2.745 2.745 2.745 0.045 1 0 "[ ]" 2
190 1 36 CYS HB3 1 38 CYS H 1.800 . 3.600 3.732 3.732 3.732 0.132 1 0 "[ ]" 2
191 1 36 CYS HB2 1 38 CYS H 1.800 . 4.500 4.689 4.689 4.689 0.189 1 0 "[ ]" 2
192 1 37 PRO HA 1 38 CYS H 1.800 . 2.700 2.836 2.836 2.836 0.136 1 0 "[ ]" 2
193 1 37 PRO QB 1 38 CYS H 1.800 . 4.600 3.977 3.977 3.977 . 0 0 "[ ]" 2
194 1 37 PRO QG 1 38 CYS H 1.800 . 5.500 4.269 4.269 4.269 . 0 0 "[ ]" 2
195 1 37 PRO QD 1 38 CYS H 1.800 . 4.200 3.172 3.172 3.172 . 0 0 "[ ]" 2
196 1 38 CYS HA 1 39 GLY H 1.800 . 2.700 2.043 2.043 2.043 . 0 0 "[ ]" 2
197 1 38 CYS HA 1 40 ASN H 1.800 . 3.200 3.361 3.361 3.361 0.161 1 0 "[ ]" 2
198 1 38 CYS H 1 39 GLY H 1.800 . 4.500 4.489 4.489 4.489 . 0 0 "[ ]" 2
199 1 38 CYS HB2 1 39 GLY H 1.800 . 3.600 3.784 3.784 3.784 0.184 1 0 "[ ]" 2
200 1 38 CYS H 1 38 CYS HB3 1.800 . 2.700 2.020 2.020 2.020 . 0 0 "[ ]" 2
201 1 38 CYS H 1 38 CYS HB2 1.800 . 2.700 2.827 2.827 2.827 0.127 1 0 "[ ]" 2
202 1 39 GLY QA 1 40 ASN H 1.800 . 4.200 2.932 2.932 2.932 . 0 0 "[ ]" 2
203 1 39 GLY H 1 40 ASN H 1.800 . 3.600 1.774 1.774 1.774 0.026 1 0 "[ ]" 2
204 1 39 GLY H 1 40 ASN QD 1.800 . 4.600 3.667 3.667 3.667 . 0 0 "[ ]" 2
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