NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368261 |
1aqs   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aqs
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 40
_Distance_constraint_stats_list.Viol_total 1.386
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0035
_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 0.106 0.012 2 0 "[ . 1]"
1 9 CYS 0.002 0.001 5 0 "[ . 1]"
1 11 CYS 0.014 0.006 3 0 "[ . 1]"
1 14 CYS 0.003 0.002 2 0 "[ . 1]"
1 20 CYS 0.024 0.007 5 0 "[ . 1]"
1 24 CYS 0.095 0.012 2 0 "[ . 1]"
1 26 CYS 0.001 0.001 3 0 "[ . 1]"
1 30 CYS 0.014 0.006 3 0 "[ . 1]"
1 36 CYS 0.001 0.001 3 0 "[ . 1]"
1 38 CYS 0.017 0.005 5 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 CYS SG 1 20 CYS SG 4.500 4.500 4.500 4.498 4.493 4.501 0.007 5 0 "[ . 1]" 1
2 1 7 CYS SG 1 9 CYS SG 3.900 3.400 4.400 3.470 3.399 3.576 0.001 5 0 "[ . 1]" 1
3 1 9 CYS SG 1 24 CYS SG 3.900 3.400 4.400 4.323 4.268 4.381 . 0 0 "[ . 1]" 1
4 1 7 CYS SG 1 24 CYS SG 3.900 3.400 4.400 4.392 4.236 4.412 0.012 2 0 "[ . 1]" 1
5 1 24 CYS SG 1 38 CYS SG 3.900 3.400 4.400 4.378 4.323 4.405 0.005 5 0 "[ . 1]" 1
6 1 14 CYS SG 1 38 CYS SG 3.900 3.400 4.400 3.812 3.398 4.202 0.002 2 0 "[ . 1]" 1
7 1 14 CYS SG 1 36 CYS SG 3.900 3.400 4.400 3.785 3.533 4.028 . 0 0 "[ . 1]" 1
8 1 11 CYS SG 1 14 CYS SG 3.900 3.400 4.400 4.203 4.125 4.258 . 0 0 "[ . 1]" 1
9 1 11 CYS SG 1 30 CYS SG 4.500 4.500 4.500 4.499 4.494 4.502 0.006 3 0 "[ . 1]" 1
10 1 11 CYS SG 1 36 CYS SG 3.900 3.400 4.400 4.061 3.723 4.215 . 0 0 "[ . 1]" 1
11 1 26 CYS SG 1 30 CYS SG 3.900 3.400 4.400 3.725 3.405 3.983 . 0 0 "[ . 1]" 1
12 1 30 CYS SG 1 36 CYS SG 3.900 3.400 4.400 3.709 3.537 3.909 . 0 0 "[ . 1]" 1
13 1 26 CYS SG 1 38 CYS SG 3.900 3.400 4.400 4.086 3.876 4.384 . 0 0 "[ . 1]" 1
14 1 26 CYS SG 1 36 CYS SG 3.900 3.400 4.400 4.270 4.023 4.401 0.001 3 0 "[ . 1]" 1
15 1 24 CYS SG 1 26 CYS SG 3.900 3.400 4.400 3.732 3.411 3.906 . 0 0 "[ . 1]" 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 483
_Distance_constraint_stats_list.Viol_total 380.638
_Distance_constraint_stats_list.Viol_max 0.364
_Distance_constraint_stats_list.Viol_rms 0.0518
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0211
_Distance_constraint_stats_list.Viol_average_violations_only 0.0788
_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]"
1 2 ASN 0.000 0.000 . 0 "[ . 1]"
1 3 GLU 0.002 0.002 9 0 "[ . 1]"
1 4 GLY 0.002 0.002 9 0 "[ . 1]"
1 5 HIS 2.257 0.158 3 0 "[ . 1]"
1 6 GLU 0.351 0.067 8 0 "[ . 1]"
1 7 CYS 7.270 0.364 2 0 "[ . 1]"
1 8 GLN 0.061 0.061 6 0 "[ . 1]"
1 9 CYS 8.700 0.364 2 0 "[ . 1]"
1 10 GLN 0.923 0.102 7 0 "[ . 1]"
1 11 CYS 3.993 0.229 6 0 "[ . 1]"
1 12 GLY 0.503 0.070 7 0 "[ . 1]"
1 13 SER 0.983 0.087 10 0 "[ . 1]"
1 14 CYS 5.860 0.230 5 0 "[ . 1]"
1 15 LYS 3.093 0.230 5 0 "[ . 1]"
1 16 ASN 0.000 0.000 . 0 "[ . 1]"
1 17 ASN 0.000 0.000 . 0 "[ . 1]"
1 18 GLU 0.535 0.052 6 0 "[ . 1]"
1 19 GLN 1.203 0.124 3 0 "[ . 1]"
1 20 CYS 2.667 0.176 9 0 "[ . 1]"
1 21 GLN 1.576 0.121 2 0 "[ . 1]"
1 22 LYS 0.766 0.077 3 0 "[ . 1]"
1 23 SER 0.300 0.066 1 0 "[ . 1]"
1 24 CYS 5.129 0.203 5 0 "[ . 1]"
1 25 SER 0.259 0.042 1 0 "[ . 1]"
1 26 CYS 0.645 0.100 5 0 "[ . 1]"
1 27 PRO 0.195 0.045 4 0 "[ . 1]"
1 28 THR 1.622 0.142 3 0 "[ . 1]"
1 29 GLY 0.330 0.045 2 0 "[ . 1]"
1 30 CYS 1.978 0.142 3 0 "[ . 1]"
1 31 ASN 0.718 0.105 5 0 "[ . 1]"
1 32 SER 0.000 0.000 . 0 "[ . 1]"
1 33 ASP 0.596 0.063 5 0 "[ . 1]"
1 34 ASP 3.133 0.326 1 0 "[ . 1]"
1 35 LYS 2.914 0.326 1 0 "[ . 1]"
1 36 CYS 2.946 0.280 1 0 "[ . 1]"
1 37 PRO 0.000 0.000 . 0 "[ . 1]"
1 38 CYS 2.354 0.298 4 0 "[ . 1]"
1 39 GLY 1.873 0.298 4 0 "[ . 1]"
1 40 ASN 0.003 0.003 10 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLN HA 1 2 ASN H 1.800 . 3.600 2.824 2.212 3.594 . 0 0 "[ . 1]" 2
2 1 2 ASN HA 1 3 GLU H 1.800 . 4.500 2.664 2.211 3.565 . 0 0 "[ . 1]" 2
3 1 3 GLU HA 1 4 GLY H 1.800 . 3.600 2.884 2.208 3.580 . 0 0 "[ . 1]" 2
4 1 3 GLU H 1 4 GLY H 1.800 . 4.500 3.278 1.976 4.502 0.002 9 0 "[ . 1]" 2
5 1 3 GLU QB 1 4 GLY H 1.800 . 5.500 3.051 1.819 3.923 . 0 0 "[ . 1]" 2
6 1 4 GLY QA 1 5 HIS H 1.800 . 5.500 2.266 2.163 2.332 . 0 0 "[ . 1]" 2
7 1 5 HIS HA 1 6 GLU H 1.800 . 4.500 3.479 3.455 3.521 . 0 0 "[ . 1]" 2
8 1 5 HIS H 1 6 GLU H 1.800 . 4.500 3.174 2.853 3.388 . 0 0 "[ . 1]" 2
9 1 5 HIS QB 1 6 GLU H 1.800 . 5.500 1.907 1.836 2.062 . 0 0 "[ . 1]" 2
10 1 5 HIS H 1 7 CYS H 1.800 . 4.500 4.557 4.548 4.572 0.072 1 0 "[ . 1]" 2
11 1 5 HIS HE1 1 24 CYS HB3 1.800 . 4.500 4.477 4.380 4.524 0.024 2 0 "[ . 1]" 2
12 1 5 HIS HE1 1 26 CYS HB2 1.800 . 4.500 2.626 1.856 3.127 . 0 0 "[ . 1]" 2
13 1 5 HIS H 1 5 HIS HD2 1.800 . 4.500 3.755 3.061 4.522 0.022 10 0 "[ . 1]" 2
14 1 5 HIS HD2 1 6 GLU H 1.800 . 4.500 4.535 4.507 4.567 0.067 8 0 "[ . 1]" 2
15 1 5 HIS HE1 1 25 SER HA 1.800 . 4.500 3.888 3.489 4.284 . 0 0 "[ . 1]" 2
16 1 5 HIS HD2 1 25 SER HA 1.800 . 4.500 4.521 4.449 4.542 0.042 1 0 "[ . 1]" 2
17 1 5 HIS HE1 1 24 CYS HB2 1.800 . 4.500 4.599 4.548 4.658 0.158 3 0 "[ . 1]" 2
18 1 6 GLU H 1 7 CYS H 1.800 . 4.500 3.753 3.578 3.980 . 0 0 "[ . 1]" 2
19 1 6 GLU QB 1 7 CYS H 1.800 . 5.500 3.826 3.731 3.980 . 0 0 "[ . 1]" 2
20 1 7 CYS HA 1 8 GLN H 1.800 . 2.700 2.304 2.258 2.389 . 0 0 "[ . 1]" 2
21 1 7 CYS H 1 8 GLN H 1.800 . 4.500 4.009 3.771 4.093 . 0 0 "[ . 1]" 2
22 1 7 CYS QB 1 8 GLN H 1.800 . 5.500 4.022 4.004 4.044 . 0 0 "[ . 1]" 2
23 1 7 CYS H 1 9 CYS H 1.800 . 4.500 4.835 4.776 4.864 0.364 2 0 "[ . 1]" 2
24 1 7 CYS H 1 7 CYS HB3 1.800 . 3.200 2.048 2.006 2.200 . 0 0 "[ . 1]" 2
25 1 7 CYS H 1 7 CYS HB2 1.800 . 3.200 2.936 2.881 3.007 . 0 0 "[ . 1]" 2
26 1 7 CYS HA 1 24 CYS HB2 1.800 . 4.500 4.536 4.379 4.598 0.098 9 0 "[ . 1]" 2
27 1 7 CYS HA 1 24 CYS HB3 1.800 . 4.500 3.821 3.740 4.001 . 0 0 "[ . 1]" 2
28 1 7 CYS HB3 1 21 GLN HA 1.800 . 3.200 1.780 1.753 1.852 0.047 3 0 "[ . 1]" 2
29 1 7 CYS HB2 1 21 GLN HA 1.800 . 3.200 3.273 3.217 3.321 0.121 2 0 "[ . 1]" 2
30 1 7 CYS HB3 1 24 CYS HB2 1.800 . 3.600 3.748 3.694 3.803 0.203 5 0 "[ . 1]" 2
31 1 7 CYS HB2 1 24 CYS HB3 1.800 . 4.500 1.759 1.733 1.787 0.067 9 0 "[ . 1]" 2
32 1 8 GLN HA 1 9 CYS H 1.800 . 3.600 3.136 3.107 3.185 . 0 0 "[ . 1]" 2
33 1 8 GLN H 1 9 CYS H 1.800 . 3.200 2.560 2.514 2.611 . 0 0 "[ . 1]" 2
34 1 8 GLN H 1 8 GLN QG 1.800 . 5.500 3.121 1.739 4.064 0.061 6 0 "[ . 1]" 2
35 1 8 GLN QE 1 21 GLN QE 1.800 . 6.500 5.022 4.448 5.225 . 0 0 "[ . 1]" 2
36 1 9 CYS HA 1 10 GLN H 1.800 . 2.700 2.080 2.061 2.093 . 0 0 "[ . 1]" 2
37 1 9 CYS H 1 10 GLN H 1.800 . 4.500 4.506 4.480 4.527 0.027 2 0 "[ . 1]" 2
38 1 9 CYS HB3 1 10 GLN H 1.800 . 3.200 3.284 3.267 3.302 0.102 7 0 "[ . 1]" 2
39 1 9 CYS HA 1 11 CYS H 1.800 . 3.200 3.334 3.318 3.343 0.143 7 0 "[ . 1]" 2
40 1 9 CYS HB3 1 14 CYS HB3 1.800 . 4.500 2.451 2.388 2.507 . 0 0 "[ . 1]" 2
41 1 9 CYS H 1 9 CYS HB3 1.800 . 3.200 3.420 3.407 3.428 0.228 7 0 "[ . 1]" 2
42 1 9 CYS H 1 9 CYS HB2 1.800 . 2.700 2.371 2.310 2.425 . 0 0 "[ . 1]" 2
43 1 9 CYS HB3 1 14 CYS HA 1.800 . 4.500 4.542 4.519 4.566 0.066 9 0 "[ . 1]" 2
44 1 9 CYS HB3 1 14 CYS HB2 1.800 . 4.500 2.636 2.559 2.691 . 0 0 "[ . 1]" 2
45 1 9 CYS HB2 1 14 CYS HB2 1.800 . 3.200 3.247 3.236 3.260 0.060 4 0 "[ . 1]" 2
46 1 9 CYS HB2 1 14 CYS HB3 1.800 . 3.200 2.011 1.964 2.077 . 0 0 "[ . 1]" 2
47 1 10 GLN HA 1 11 CYS H 1.800 . 3.200 3.140 3.078 3.187 . 0 0 "[ . 1]" 2
48 1 10 GLN H 1 11 CYS H 1.800 . 3.200 2.218 2.165 2.247 . 0 0 "[ . 1]" 2
49 1 10 GLN QB 1 11 CYS H 1.800 . 4.600 3.583 3.488 3.948 . 0 0 "[ . 1]" 2
50 1 10 GLN H 1 10 GLN QB 1.800 . 3.700 2.340 2.166 2.879 . 0 0 "[ . 1]" 2
51 1 10 GLN H 1 10 GLN QG 1.800 . 4.600 3.276 1.924 4.041 . 0 0 "[ . 1]" 2
52 1 11 CYS HA 1 12 GLY H 1.800 . 4.500 2.908 2.826 2.995 . 0 0 "[ . 1]" 2
53 1 11 CYS H 1 12 GLY H 1.800 . 4.500 4.355 4.254 4.428 . 0 0 "[ . 1]" 2
54 1 11 CYS HA 1 13 SER H 1.800 . 4.500 4.525 4.509 4.549 0.049 7 0 "[ . 1]" 2
55 1 11 CYS H 1 11 CYS HB3 1.800 . 3.200 3.425 3.414 3.429 0.229 6 0 "[ . 1]" 2
56 1 11 CYS H 1 11 CYS HB2 1.800 . 2.700 2.480 2.417 2.534 . 0 0 "[ . 1]" 2
57 1 11 CYS HB3 1 33 ASP HA 1.800 . 4.500 2.876 2.592 3.117 . 0 0 "[ . 1]" 2
58 1 11 CYS HB2 1 33 ASP HA 1.800 . 4.500 4.493 4.294 4.534 0.034 6 0 "[ . 1]" 2
59 1 11 CYS H 1 14 CYS HB3 1.800 . 4.500 3.403 3.164 3.569 . 0 0 "[ . 1]" 2
60 1 11 CYS H 1 14 CYS HB2 1.800 . 3.600 2.605 2.371 2.737 . 0 0 "[ . 1]" 2
61 1 11 CYS HB3 1 12 GLY H 1.800 . 3.600 1.937 1.879 2.001 . 0 0 "[ . 1]" 2
62 1 11 CYS HB2 1 12 GLY H 1.800 . 3.200 2.641 2.434 2.798 . 0 0 "[ . 1]" 2
63 1 11 CYS HB3 1 13 SER H 1.800 . 3.600 2.932 2.867 2.998 . 0 0 "[ . 1]" 2
64 1 11 CYS HB2 1 13 SER H 1.800 . 4.500 2.768 2.583 2.942 . 0 0 "[ . 1]" 2
65 1 12 GLY QA 1 13 SER H 1.800 . 5.500 2.857 2.831 2.889 . 0 0 "[ . 1]" 2
66 1 12 GLY H 1 13 SER H 1.800 . 3.200 1.942 1.832 2.005 . 0 0 "[ . 1]" 2
67 1 12 GLY H 1 14 CYS H 1.800 . 4.500 3.368 3.280 3.428 . 0 0 "[ . 1]" 2
68 1 12 GLY H 1 15 LYS H 1.800 . 4.500 4.550 4.543 4.570 0.070 7 0 "[ . 1]" 2
69 1 13 SER HA 1 14 CYS H 1.800 . 3.200 3.273 3.255 3.287 0.087 10 0 "[ . 1]" 2
70 1 13 SER QB 1 14 CYS H 1.800 . 4.200 3.411 3.314 3.769 . 0 0 "[ . 1]" 2
71 1 13 SER H 1 14 CYS H 1.800 . 3.200 2.208 2.104 2.327 . 0 0 "[ . 1]" 2
72 1 13 SER H 1 15 LYS H 1.800 . 4.500 3.880 3.787 3.969 . 0 0 "[ . 1]" 2
73 1 14 CYS HA 1 15 LYS H 1.800 . 3.200 3.421 3.412 3.430 0.230 5 0 "[ . 1]" 2
74 1 14 CYS H 1 15 LYS H 1.800 . 2.700 1.955 1.915 2.001 . 0 0 "[ . 1]" 2
75 1 14 CYS H 1 14 CYS HB3 1.800 . 3.200 3.365 3.356 3.374 0.174 4 0 "[ . 1]" 2
76 1 14 CYS H 1 14 CYS HB2 1.800 . 2.700 2.078 2.063 2.097 . 0 0 "[ . 1]" 2
77 1 14 CYS HB3 1 15 LYS H 1.800 . 3.200 3.238 3.228 3.253 0.053 9 0 "[ . 1]" 2
78 1 14 CYS HB2 1 15 LYS H 1.800 . 2.700 2.679 2.656 2.703 0.003 9 0 "[ . 1]" 2
79 1 15 LYS HA 1 16 ASN H 1.800 . 4.500 3.503 3.403 3.573 . 0 0 "[ . 1]" 2
80 1 15 LYS H 1 15 LYS QB 1.800 . 3.700 2.142 1.937 2.536 . 0 0 "[ . 1]" 2
81 1 15 LYS H 1 15 LYS QG 1.800 . 3.700 2.736 1.852 3.334 . 0 0 "[ . 1]" 2
82 1 17 ASN HA 1 18 GLU H 1.800 . 2.700 2.319 2.264 2.404 . 0 0 "[ . 1]" 2
83 1 17 ASN HA 1 19 GLN H 1.800 . 3.600 3.218 3.118 3.306 . 0 0 "[ . 1]" 2
84 1 18 GLU HA 1 19 GLN H 1.800 . 3.200 3.228 3.213 3.247 0.047 1 0 "[ . 1]" 2
85 1 18 GLU H 1 19 GLN H 1.800 . 3.200 2.568 2.514 2.604 . 0 0 "[ . 1]" 2
86 1 18 GLU QB 1 19 GLN H 1.800 . 4.200 3.633 3.470 3.866 . 0 0 "[ . 1]" 2
87 1 18 GLU HA 1 20 CYS H 1.800 . 3.600 3.216 3.121 3.384 . 0 0 "[ . 1]" 2
88 1 18 GLU H 1 20 CYS H 1.800 . 4.500 4.520 4.455 4.552 0.052 6 0 "[ . 1]" 2
89 1 18 GLU HA 1 21 GLN H 1.800 . 3.600 3.366 3.047 3.603 0.003 2 0 "[ . 1]" 2
90 1 18 GLU H 1 18 GLU QB 1.800 . 3.700 2.297 2.065 2.627 . 0 0 "[ . 1]" 2
91 1 18 GLU H 1 18 GLU QG 1.800 . 5.500 2.672 1.932 3.887 . 0 0 "[ . 1]" 2
92 1 19 GLN HA 1 20 CYS H 1.800 . 3.200 3.292 3.270 3.324 0.124 3 0 "[ . 1]" 2
93 1 19 GLN H 1 20 CYS H 1.800 . 3.200 2.529 2.385 2.609 . 0 0 "[ . 1]" 2
94 1 19 GLN QB 1 20 CYS H 1.800 . 4.200 3.312 3.216 3.381 . 0 0 "[ . 1]" 2
95 1 19 GLN H 1 21 GLN H 1.800 . 4.500 4.223 3.955 4.447 . 0 0 "[ . 1]" 2
96 1 19 GLN H 1 19 GLN QB 1.800 . 3.700 2.052 1.936 2.389 . 0 0 "[ . 1]" 2
97 1 20 CYS HA 1 21 GLN H 1.800 . 3.200 3.142 3.094 3.229 0.029 1 0 "[ . 1]" 2
98 1 20 CYS H 1 21 GLN H 1.800 . 3.200 2.152 1.933 2.268 . 0 0 "[ . 1]" 2
99 1 20 CYS QB 1 21 GLN H 1.800 . 5.500 3.963 3.884 4.001 . 0 0 "[ . 1]" 2
100 1 20 CYS HA 1 23 SER H 1.800 . 3.600 3.239 3.040 3.374 . 0 0 "[ . 1]" 2
101 1 20 CYS HB3 1 24 CYS HA 1.800 . 4.500 4.408 3.824 4.540 0.040 6 0 "[ . 1]" 2
102 1 20 CYS HB2 1 24 CYS HA 1.800 . 4.500 2.864 2.379 3.097 . 0 0 "[ . 1]" 2
103 1 20 CYS HB2 1 24 CYS HB2 1.800 . 4.500 3.166 2.880 3.453 . 0 0 "[ . 1]" 2
104 1 20 CYS H 1 20 CYS HB3 1.800 . 3.200 3.061 2.919 3.142 . 0 0 "[ . 1]" 2
105 1 20 CYS H 1 20 CYS HB2 1.800 . 3.600 3.736 3.692 3.776 0.176 9 0 "[ . 1]" 2
106 1 20 CYS H 1 21 GLN QE 1.800 . 5.500 4.775 4.506 4.986 . 0 0 "[ . 1]" 2
107 1 21 GLN HA 1 22 LYS H 1.800 . 3.200 3.247 3.221 3.277 0.077 3 0 "[ . 1]" 2
108 1 21 GLN H 1 22 LYS H 1.800 . 3.200 2.676 2.497 2.773 . 0 0 "[ . 1]" 2
109 1 21 GLN QB 1 22 LYS H 1.800 . 4.600 3.571 3.371 3.934 . 0 0 "[ . 1]" 2
110 1 21 GLN QB 1 21 GLN QE 1.800 . 6.500 2.741 1.771 3.761 0.029 7 0 "[ . 1]" 2
111 1 21 GLN H 1 21 GLN QG 1.800 . 4.200 2.584 1.737 3.904 0.063 9 0 "[ . 1]" 2
112 1 21 GLN H 1 21 GLN QE 1.800 . 5.500 4.138 3.378 4.788 . 0 0 "[ . 1]" 2
113 1 22 LYS HA 1 23 SER H 1.800 . 3.200 3.230 3.207 3.266 0.066 1 0 "[ . 1]" 2
114 1 22 LYS H 1 23 SER H 1.800 . 3.200 1.861 1.833 1.880 . 0 0 "[ . 1]" 2
115 1 22 LYS QB 1 23 SER H 1.800 . 4.600 3.620 3.366 3.922 . 0 0 "[ . 1]" 2
116 1 22 LYS H 1 22 LYS QG 1.800 . 4.200 3.052 2.040 3.815 . 0 0 "[ . 1]" 2
117 1 23 SER HA 1 24 CYS H 1.800 . 3.200 2.934 2.840 3.058 . 0 0 "[ . 1]" 2
118 1 23 SER H 1 24 CYS H 1.800 . 3.600 2.183 2.021 2.362 . 0 0 "[ . 1]" 2
119 1 23 SER QB 1 24 CYS H 1.800 . 5.500 3.864 3.684 4.054 . 0 0 "[ . 1]" 2
120 1 24 CYS HA 1 25 SER H 1.800 . 3.200 2.389 2.271 2.572 . 0 0 "[ . 1]" 2
121 1 24 CYS HA 1 26 CYS H 1.800 . 4.500 4.523 4.505 4.540 0.040 1 0 "[ . 1]" 2
122 1 24 CYS H 1 24 CYS HB3 1.800 . 3.200 1.976 1.926 1.996 . 0 0 "[ . 1]" 2
123 1 24 CYS H 1 24 CYS HB2 1.800 . 3.200 3.339 3.312 3.352 0.152 10 0 "[ . 1]" 2
124 1 24 CYS HB3 1 25 SER H 1.800 . 4.500 4.327 4.159 4.482 . 0 0 "[ . 1]" 2
125 1 24 CYS HB2 1 25 SER H 1.800 . 4.500 3.282 3.022 3.553 . 0 0 "[ . 1]" 2
126 1 25 SER HA 1 26 CYS H 1.800 . 3.600 2.762 2.689 2.882 . 0 0 "[ . 1]" 2
127 1 25 SER H 1 26 CYS H 1.800 . 3.600 3.292 2.970 3.597 . 0 0 "[ . 1]" 2
128 1 26 CYS HB3 1 30 CYS HB3 1.800 . 3.600 3.261 3.051 3.460 . 0 0 "[ . 1]" 2
129 1 26 CYS HA 1 30 CYS HB2 1.800 . 4.500 4.168 3.507 4.459 . 0 0 "[ . 1]" 2
130 1 26 CYS HA 1 37 PRO QD 1.800 . 5.500 3.379 2.962 3.601 . 0 0 "[ . 1]" 2
131 1 26 CYS H 1 26 CYS HB2 1.800 . 2.700 2.380 2.060 2.580 . 0 0 "[ . 1]" 2
132 1 26 CYS H 1 26 CYS HB3 1.800 . 3.600 3.609 3.416 3.700 0.100 5 0 "[ . 1]" 2
133 1 26 CYS HB3 1 27 PRO QD 1.800 . 5.500 2.741 2.280 3.567 . 0 0 "[ . 1]" 2
134 1 27 PRO HA 1 28 THR H 1.800 . 2.700 2.717 2.676 2.745 0.045 4 0 "[ . 1]" 2
135 1 27 PRO QD 1 30 CYS HA 1.800 . 5.500 4.442 4.234 4.548 . 0 0 "[ . 1]" 2
136 1 27 PRO QD 1 30 CYS HB3 1.800 . 5.500 4.531 4.169 4.613 . 0 0 "[ . 1]" 2
137 1 27 PRO QD 1 30 CYS HB2 1.800 . 5.500 2.908 2.619 2.977 . 0 0 "[ . 1]" 2
138 1 28 THR HA 1 29 GLY H 1.800 . 2.700 2.733 2.723 2.745 0.045 2 0 "[ . 1]" 2
139 1 28 THR H 1 29 GLY H 1.800 . 4.500 3.174 3.128 3.216 . 0 0 "[ . 1]" 2
140 1 28 THR HA 1 30 CYS H 1.800 . 3.200 3.310 3.294 3.342 0.142 3 0 "[ . 1]" 2
141 1 28 THR H 1 28 THR HB 1.800 . 3.200 2.617 2.466 2.789 . 0 0 "[ . 1]" 2
142 1 28 THR H 1 28 THR MG 1.800 . 4.700 2.033 1.833 2.181 . 0 0 "[ . 1]" 2
143 1 28 THR MG 1 29 GLY H 1.800 . 4.700 3.583 3.511 3.657 . 0 0 "[ . 1]" 2
144 1 29 GLY QA 1 30 CYS H 1.800 . 4.200 2.881 2.870 2.894 . 0 0 "[ . 1]" 2
145 1 29 GLY H 1 30 CYS H 1.800 . 3.200 1.901 1.865 1.958 . 0 0 "[ . 1]" 2
146 1 30 CYS HA 1 31 ASN H 1.800 . 2.700 2.680 2.497 2.724 0.024 1 0 "[ . 1]" 2
147 1 30 CYS H 1 31 ASN H 1.800 . 4.500 3.395 3.263 3.693 . 0 0 "[ . 1]" 2
148 1 30 CYS HA 1 32 SER H 1.800 . 3.200 3.155 3.099 3.197 . 0 0 "[ . 1]" 2
149 1 30 CYS H 1 30 CYS HB3 1.800 . 2.700 2.703 2.639 2.750 0.050 3 0 "[ . 1]" 2
150 1 30 CYS H 1 30 CYS HB2 1.800 . 2.700 2.311 2.223 2.391 . 0 0 "[ . 1]" 2
151 1 30 CYS HB2 1 31 ASN H 1.800 . 4.500 4.561 4.540 4.605 0.105 5 0 "[ . 1]" 2
152 1 31 ASN H 1 32 SER H 1.800 . 2.700 2.446 2.270 2.648 . 0 0 "[ . 1]" 2
153 1 31 ASN QB 1 32 SER H 1.800 . 4.600 3.472 3.195 3.950 . 0 0 "[ . 1]" 2
154 1 32 SER HA 1 33 ASP H 1.800 . 3.200 2.532 2.271 2.905 . 0 0 "[ . 1]" 2
155 1 33 ASP HA 1 34 ASP H 1.800 . 3.200 3.054 2.251 3.263 0.063 5 0 "[ . 1]" 2
156 1 33 ASP QB 1 34 ASP H 1.800 . 4.200 3.526 3.377 3.839 . 0 0 "[ . 1]" 2
157 1 33 ASP HA 1 36 CYS HB3 1.800 . 4.500 4.368 3.827 4.517 0.017 4 0 "[ . 1]" 2
158 1 33 ASP HA 1 36 CYS HB2 1.800 . 4.500 3.692 3.613 3.836 . 0 0 "[ . 1]" 2
159 1 34 ASP HA 1 35 LYS H 1.800 . 2.700 2.823 2.767 3.026 0.326 1 0 "[ . 1]" 2
160 1 34 ASP H 1 35 LYS H 1.800 . 3.600 2.773 2.476 3.761 0.161 2 0 "[ . 1]" 2
161 1 34 ASP QB 1 35 LYS H 1.800 . 5.500 3.458 1.833 3.992 . 0 0 "[ . 1]" 2
162 1 34 ASP HA 1 36 CYS H 1.800 . 3.600 3.719 3.667 3.880 0.280 1 0 "[ . 1]" 2
163 1 34 ASP H 1 36 CYS H 1.800 . 4.500 4.098 2.556 4.522 0.022 3 0 "[ . 1]" 2
164 1 35 LYS HA 1 36 CYS H 1.800 . 2.700 2.824 2.803 2.868 0.168 2 0 "[ . 1]" 2
165 1 35 LYS H 1 36 CYS H 1.800 . 2.700 2.147 1.952 2.796 0.096 1 0 "[ . 1]" 2
166 1 35 LYS QB 1 36 CYS H 1.800 . 4.600 3.733 3.701 3.764 . 0 0 "[ . 1]" 2
167 1 35 LYS H 1 35 LYS QG 1.800 . 4.600 3.684 2.270 4.187 . 0 0 "[ . 1]" 2
168 1 36 CYS H 1 36 CYS HB3 1.800 . 2.700 2.404 2.224 2.500 . 0 0 "[ . 1]" 2
169 1 36 CYS H 1 36 CYS HB2 1.800 . 2.700 2.702 2.477 2.747 0.047 10 0 "[ . 1]" 2
170 1 36 CYS HA 1 37 PRO QG 1.800 . 5.500 3.932 3.865 3.998 . 0 0 "[ . 1]" 2
171 1 37 PRO HA 1 38 CYS H 1.800 . 4.500 2.794 2.722 2.826 . 0 0 "[ . 1]" 2
172 1 37 PRO QD 1 38 CYS H 1.800 . 4.200 3.641 3.565 3.729 . 0 0 "[ . 1]" 2
173 1 38 CYS HA 1 39 GLY H 1.800 . 2.700 2.794 2.737 2.998 0.298 4 0 "[ . 1]" 2
174 1 38 CYS H 1 39 GLY H 1.800 . 4.500 4.015 2.381 4.456 . 0 0 "[ . 1]" 2
175 1 38 CYS HB2 1 39 GLY H 1.800 . 3.600 3.693 3.640 3.882 0.282 2 0 "[ . 1]" 2
176 1 38 CYS H 1 38 CYS HB3 1.800 . 2.700 2.748 2.723 2.768 0.068 1 0 "[ . 1]" 2
177 1 38 CYS H 1 38 CYS HB2 1.800 . 2.700 2.066 2.015 2.134 . 0 0 "[ . 1]" 2
178 1 39 GLY QA 1 40 ASN H 1.800 . 4.200 2.655 2.403 2.927 . 0 0 "[ . 1]" 2
179 1 39 GLY H 1 40 ASN H 1.800 . 3.200 2.703 2.103 3.203 0.003 10 0 "[ . 1]" 2
180 1 40 ASN H 1 40 ASN QD 1.800 . 5.500 4.316 3.000 4.749 . 0 0 "[ . 1]" 2
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