NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391026 |
1p1p   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p1p
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 60
_Distance_constraint_stats_list.Viol_count 130
_Distance_constraint_stats_list.Viol_total 699.644
_Distance_constraint_stats_list.Viol_max 3.023
_Distance_constraint_stats_list.Viol_rms 0.3840
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0810
_Distance_constraint_stats_list.Viol_average_violations_only 0.4485
_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 2 CYS 3.175 0.346 11 0 "[ . 1 ]"
1 3 CYS 3.598 0.346 11 0 "[ . 1 ]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 6 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 8 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 11 CYS 2.281 0.243 9 0 "[ . 1 ]"
1 12 HIS 0.413 0.094 2 0 "[ . 1 ]"
1 13 PRO 0.423 0.093 5 0 "[ . 1 ]"
1 14 CYS 8.909 1.520 5 4 "[ +* *- ]"
1 15 SER 0.000 0.000 . 0 "[ . 1 ]"
1 16 CYS 4.741 0.515 2 1 "[ + . 1 ]"
1 17 LYS 0.369 0.055 6 0 "[ . 1 ]"
1 18 ASP 0.368 0.055 6 0 "[ . 1 ]"
1 19 ARG 49.049 3.023 5 12 [****+*-*****]
1 20 HYP 34.397 3.023 5 12 [****+**-****]
1 21 SER 0.000 0.000 . 0 "[ . 1 ]"
1 22 TYR 1.853 0.232 2 0 "[ . 1 ]"
1 23 CYS 1.853 0.232 2 0 "[ . 1 ]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 25 GLN 0.000 0.000 . 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 2 CYS SG 1 16 CYS SG . . 2.500 2.050 2.026 2.061 . 0 0 "[ . 1 ]" 1
2 1 2 CYS CB 1 16 CYS SG . 2.600 3.500 3.229 3.169 3.268 . 0 0 "[ . 1 ]" 1
3 1 2 CYS SG 1 16 CYS CB . 2.600 3.500 3.203 3.148 3.251 . 0 0 "[ . 1 ]" 1
4 1 3 CYS SG 1 11 CYS SG . . 2.500 2.048 2.034 2.066 . 0 0 "[ . 1 ]" 1
5 1 3 CYS CB 1 11 CYS SG . 2.600 3.500 3.197 3.143 3.283 . 0 0 "[ . 1 ]" 1
6 1 3 CYS SG 1 11 CYS CB . 2.600 3.500 3.208 3.130 3.262 . 0 0 "[ . 1 ]" 1
7 1 14 CYS SG 1 23 CYS SG . . 2.500 2.019 2.012 2.025 . 0 0 "[ . 1 ]" 1
8 1 14 CYS CB 1 23 CYS SG . 2.600 3.500 3.030 2.953 3.061 . 0 0 "[ . 1 ]" 1
9 1 14 CYS SG 1 23 CYS CB . 2.600 3.500 3.088 2.956 3.133 . 0 0 "[ . 1 ]" 1
10 1 15 SER H 1 16 CYS H . . 5.000 2.841 2.695 3.024 . 0 0 "[ . 1 ]" 1
11 1 21 SER H 1 23 CYS H . . 5.000 4.652 4.483 4.827 . 0 0 "[ . 1 ]" 1
12 1 22 TYR H 1 24 GLY H . . 5.000 4.414 4.197 4.706 . 0 0 "[ . 1 ]" 1
13 1 11 CYS H 1 11 CYS HA . 2.502 3.152 2.922 2.562 3.021 . 0 0 "[ . 1 ]" 1
14 1 2 CYS HA 1 3 CYS H . . 5.000 3.770 3.595 3.835 . 0 0 "[ . 1 ]" 1
15 1 3 CYS HA 1 4 GLY H . . 5.000 3.284 2.871 3.533 . 0 0 "[ . 1 ]" 1
16 1 14 CYS HA 1 15 SER H . . 5.000 3.666 3.638 3.717 . 0 0 "[ . 1 ]" 1
17 1 15 SER HA 1 16 CYS H . . 5.000 3.551 3.512 3.571 . 0 0 "[ . 1 ]" 1
18 1 16 CYS HA 1 17 LYS H . . 5.000 2.338 2.288 2.387 . 0 0 "[ . 1 ]" 1
19 1 17 LYS HA 1 18 ASP H . . 5.000 3.607 3.588 3.645 . 0 0 "[ . 1 ]" 1
20 1 18 ASP HA 1 19 ARG H . . 5.000 2.298 2.262 2.391 . 0 0 "[ . 1 ]" 1
21 1 24 GLY QA 1 25 GLN H . . 4.012 2.539 2.169 2.833 . 0 0 "[ . 1 ]" 1
22 1 4 GLY HA3 1 6 TYR H . . 5.000 4.333 3.365 4.905 . 0 0 "[ . 1 ]" 1
23 1 4 GLY HA2 1 6 TYR H . . 5.000 4.013 3.086 4.672 . 0 0 "[ . 1 ]" 1
24 1 14 CYS HA 1 16 CYS H . . 4.898 3.942 3.801 4.167 . 0 0 "[ . 1 ]" 1
25 1 17 LYS HA 1 19 ARG H . . 5.000 4.830 4.625 5.002 0.002 1 0 "[ . 1 ]" 1
26 1 11 CYS HA 1 14 CYS H . . 5.000 5.168 5.123 5.243 0.243 9 0 "[ . 1 ]" 1
27 1 11 CYS H 1 11 CYS QB . 2.303 2.909 2.464 2.182 2.700 0.121 1 0 "[ . 1 ]" 1
28 1 16 CYS H 1 16 CYS HB2 . 2.530 3.383 2.468 2.415 2.498 0.115 11 0 "[ . 1 ]" 1
29 1 2 CYS HB2 1 3 CYS H . 2.997 4.073 3.824 2.651 4.007 0.346 11 0 "[ . 1 ]" 1
30 1 2 CYS HB3 1 3 CYS H . 2.719 3.383 2.497 2.419 2.890 0.300 4 0 "[ . 1 ]" 1
31 1 3 CYS HB3 1 4 GLY H . . 5.000 3.793 2.908 4.560 . 0 0 "[ . 1 ]" 1
32 1 7 PRO HB2 1 8 ASN H . . 5.000 3.579 1.879 4.397 . 0 0 "[ . 1 ]" 1
33 1 9 ALA MB 1 10 ALA H . . 3.842 2.373 2.074 3.474 . 0 0 "[ . 1 ]" 1
34 1 15 SER QB 1 16 CYS H . . 3.583 2.909 2.811 3.002 . 0 0 "[ . 1 ]" 1
35 1 17 LYS HB2 1 18 ASP H . 2.414 2.981 2.384 2.359 2.421 0.055 6 0 "[ . 1 ]" 1
36 1 22 TYR HB2 1 23 CYS H . . 3.015 3.169 3.114 3.247 0.232 2 0 "[ . 1 ]" 1
37 1 12 HIS HB3 1 14 CYS H . 3.273 4.105 3.245 3.179 3.330 0.094 2 0 "[ . 1 ]" 1
38 1 16 CYS HB2 1 18 ASP H . . 5.000 4.414 4.246 4.577 . 0 0 "[ . 1 ]" 1
39 1 21 SER QB 1 23 CYS H . . 5.000 4.696 4.634 4.780 . 0 0 "[ . 1 ]" 1
40 1 12 HIS HB2 1 15 SER H . . 5.000 3.983 3.695 4.248 . 0 0 "[ . 1 ]" 1
41 1 16 CYS H 1 19 ARG QB . 3.550 3.790 3.217 3.035 3.342 0.515 2 1 "[ + . 1 ]" 1
42 1 19 ARG QB 1 23 CYS H . . 5.000 4.916 4.841 4.983 . 0 0 "[ . 1 ]" 1
43 1 25 GLN H 1 25 GLN QG . . 5.000 3.374 2.385 4.247 . 0 0 "[ . 1 ]" 1
44 1 13 PRO QG 1 14 CYS H . . 5.000 4.236 4.150 4.276 . 0 0 "[ . 1 ]" 1
45 1 19 ARG QG 1 23 CYS H . . 5.000 3.494 3.348 3.624 . 0 0 "[ . 1 ]" 1
46 1 2 CYS H 1 20 HYP HG . . 5.000 3.665 3.300 4.647 . 0 0 "[ . 1 ]" 1
47 1 17 LYS H 1 17 LYS QD . . 5.000 3.465 2.125 3.862 . 0 0 "[ . 1 ]" 1
48 1 19 ARG H 1 19 ARG QD . 2.507 5.000 2.431 1.968 3.692 0.539 2 8 "[*+**. -**1 *]" 1
49 1 19 ARG H 1 20 HYP HD1 . . 5.000 7.866 7.283 8.023 3.023 5 12 [****+**-****] 1
50 1 2 CYS H 1 20 HYP HD1 . . 5.000 3.616 2.607 4.761 . 0 0 "[ . 1 ]" 1
51 1 22 TYR HA 1 25 GLN QB . . 5.000 3.510 2.436 4.810 . 0 0 "[ . 1 ]" 1
52 1 14 CYS HA 1 19 ARG QB . 2.470 3.739 2.304 2.275 2.323 0.195 4 0 "[ . 1 ]" 1
53 1 22 TYR HA 1 25 GLN QG . . 5.000 3.827 2.788 4.328 . 0 0 "[ . 1 ]" 1
54 1 14 CYS HA 1 19 ARG QG . . 5.000 2.175 1.999 2.757 . 0 0 "[ . 1 ]" 1
55 1 17 LYS HA 1 17 LYS QD . . 5.000 3.349 2.151 4.178 . 0 0 "[ . 1 ]" 1
56 1 6 TYR HA 1 7 PRO HD3 . . 5.000 2.169 2.047 2.398 . 0 0 "[ . 1 ]" 1
57 1 6 TYR HA 1 7 PRO HD2 . . 5.000 2.940 2.594 3.566 . 0 0 "[ . 1 ]" 1
58 1 14 CYS HA 1 19 ARG QD . 3.711 4.459 3.567 2.191 4.126 1.520 5 4 "[ +* *- ]" 1
59 1 3 CYS HB3 1 13 PRO HA . . 5.000 4.722 3.855 5.093 0.093 5 0 "[ . 1 ]" 1
60 1 3 CYS HB2 1 13 PRO HA . . 5.000 3.746 2.913 5.059 0.059 6 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 139
_Distance_constraint_stats_list.Viol_count 568
_Distance_constraint_stats_list.Viol_total 1919.007
_Distance_constraint_stats_list.Viol_max 3.034
_Distance_constraint_stats_list.Viol_rms 0.3403
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0959
_Distance_constraint_stats_list.Viol_average_violations_only 0.2815
_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 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 2 CYS 9.601 0.762 11 1 "[ . 1+ ]"
1 3 CYS 1.405 0.140 5 0 "[ . 1 ]"
1 4 GLY 6.421 0.762 11 1 "[ . 1+ ]"
1 5 SER 3.328 0.360 1 0 "[ . 1 ]"
1 6 TYR 4.122 0.606 6 3 "[ .+ - *]"
1 7 PRO 4.221 0.606 6 3 "[ .+ - *]"
1 8 ASN 2.312 0.313 11 0 "[ . 1 ]"
1 9 ALA 3.766 0.219 10 0 "[ . 1 ]"
1 10 ALA 6.016 0.579 3 1 "[ + . 1 ]"
1 11 CYS 4.177 0.579 3 1 "[ + . 1 ]"
1 12 HIS 4.354 0.336 7 0 "[ . 1 ]"
1 13 PRO 4.234 0.280 10 0 "[ . 1 ]"
1 14 CYS 16.559 0.884 4 12 [***+*-******]
1 15 SER 10.939 0.884 4 12 [***+*-******]
1 16 CYS 0.479 0.064 10 0 "[ . 1 ]"
1 17 LYS 2.301 0.087 2 0 "[ . 1 ]"
1 18 ASP 1.822 0.254 6 0 "[ . 1 ]"
1 19 ARG 72.622 3.034 5 12 [****+-******]
1 20 HYP 90.846 3.034 5 12 [***-+*******]
1 21 SER 0.846 0.129 9 0 "[ . 1 ]"
1 22 TYR 7.092 0.605 7 3 "[ . +* 1- ]"
1 23 CYS 23.985 1.505 11 12 [*****-****+*]
1 24 GLY 1.643 0.248 5 0 "[ . 1 ]"
1 25 GLN 0.335 0.088 1 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 2 CYS H 1 3 CYS H . 2.565 3.235 2.660 2.425 3.266 0.140 5 0 "[ . 1 ]" 2
2 1 3 CYS H 1 4 GLY H . 2.604 3.235 2.534 2.501 2.579 0.103 6 0 "[ . 1 ]" 2
3 1 5 SER H 1 6 TYR H . 2.551 3.167 2.776 2.535 3.227 0.060 8 0 "[ . 1 ]" 2
4 1 9 ALA H 1 10 ALA H . 2.801 3.521 2.818 2.694 3.575 0.107 2 0 "[ . 1 ]" 2
5 1 10 ALA H 1 11 CYS H . 2.372 2.926 2.592 2.294 2.930 0.078 1 0 "[ . 1 ]" 2
6 1 14 CYS H 1 15 SER H . 2.276 2.748 2.158 2.073 2.207 0.203 4 0 "[ . 1 ]" 2
7 1 18 ASP H 1 19 ARG H . . 3.909 3.724 3.641 3.794 . 0 0 "[ . 1 ]" 2
8 1 21 SER H 1 22 TYR H . 2.833 3.569 2.942 2.844 3.015 . 0 0 "[ . 1 ]" 2
9 1 23 CYS H 1 24 GLY H . 2.604 3.182 2.874 2.464 3.215 0.140 5 0 "[ . 1 ]" 2
10 1 17 LYS H 1 18 ASP H . 2.521 3.137 2.684 2.534 2.817 . 0 0 "[ . 1 ]" 2
11 1 8 ASN H 1 9 ALA H . 2.200 3.744 2.930 2.082 3.676 0.118 9 0 "[ . 1 ]" 2
12 1 4 GLY H 1 5 SER H . 2.080 4.658 4.063 2.803 4.653 . 0 0 "[ . 1 ]" 2
13 1 22 TYR H 1 23 CYS H . 2.711 3.326 2.694 2.639 2.813 0.072 10 0 "[ . 1 ]" 2
14 1 2 CYS H 1 2 CYS HB2 . 3.449 4.291 3.459 2.768 3.718 0.681 11 1 "[ . 1+ ]" 2
15 1 2 CYS H 1 2 CYS HB3 . 2.943 3.584 2.965 2.827 3.812 0.228 11 0 "[ . 1 ]" 2
16 1 20 HYP HA 1 21 SER H . 2.085 2.627 2.194 2.171 2.213 . 0 0 "[ . 1 ]" 2
17 1 21 SER H 1 21 SER HA . 2.517 3.171 2.815 2.689 2.887 . 0 0 "[ . 1 ]" 2
18 1 11 CYS HA 1 12 HIS H . 2.167 2.681 2.200 2.069 2.494 0.098 1 0 "[ . 1 ]" 2
19 1 20 HYP HB2 1 21 SER H . . 4.376 3.585 3.032 3.825 . 0 0 "[ . 1 ]" 2
20 1 13 PRO HA 1 14 CYS H . 3.212 4.145 2.967 2.932 3.000 0.280 10 0 "[ . 1 ]" 2
21 1 13 PRO QD 1 14 CYS H . 2.222 4.761 4.068 4.008 4.127 . 0 0 "[ . 1 ]" 2
22 1 12 HIS H 1 12 HIS HB3 . 2.337 2.944 2.826 2.551 2.984 0.040 9 0 "[ . 1 ]" 2
23 1 12 HIS H 1 12 HIS HB2 . 2.433 3.054 2.652 2.348 3.036 0.085 4 0 "[ . 1 ]" 2
24 1 12 HIS HB2 1 14 CYS H . 3.519 4.794 4.740 4.606 4.827 0.033 7 0 "[ . 1 ]" 2
25 1 16 CYS HB2 1 17 LYS H . 3.004 3.785 3.813 3.664 3.849 0.064 10 0 "[ . 1 ]" 2
26 1 16 CYS HB3 1 17 LYS H . 2.284 2.980 2.554 2.406 2.659 . 0 0 "[ . 1 ]" 2
27 1 8 ASN H 1 8 ASN HA . 2.923 3.626 2.894 2.796 2.970 0.127 4 0 "[ . 1 ]" 2
28 1 7 PRO HA 1 8 ASN H . 2.161 2.691 2.275 2.129 2.742 0.051 11 0 "[ . 1 ]" 2
29 1 5 SER H 1 5 SER HA . 2.435 3.017 2.686 2.342 3.019 0.093 7 0 "[ . 1 ]" 2
30 1 4 GLY HA3 1 5 SER H . 2.306 2.802 2.670 2.209 3.162 0.360 1 0 "[ . 1 ]" 2
31 1 4 GLY HA2 1 5 SER H . 2.476 3.131 2.863 2.241 3.382 0.251 12 0 "[ . 1 ]" 2
32 1 8 ASN HA 1 9 ALA H . 2.825 3.478 3.097 2.766 3.573 0.095 5 0 "[ . 1 ]" 2
33 1 9 ALA H 1 9 ALA HA . 2.578 3.248 2.775 2.490 2.849 0.088 4 0 "[ . 1 ]" 2
34 1 7 PRO HB3 1 8 ASN H . 2.486 4.258 3.282 2.528 3.985 . 0 0 "[ . 1 ]" 2
35 1 17 LYS H 1 17 LYS HB3 . 2.511 3.426 3.501 3.488 3.513 0.087 2 0 "[ . 1 ]" 2
36 1 17 LYS H 1 17 LYS HB2 . 2.028 2.555 2.244 2.171 2.309 . 0 0 "[ . 1 ]" 2
37 1 4 GLY H 1 4 GLY HA3 . 2.240 2.880 2.413 2.283 2.763 . 0 0 "[ . 1 ]" 2
38 1 10 ALA H 1 10 ALA HA . 2.682 3.322 2.930 2.671 3.011 0.011 4 0 "[ . 1 ]" 2
39 1 9 ALA HA 1 10 ALA H . 2.200 3.229 3.320 2.128 3.448 0.219 10 0 "[ . 1 ]" 2
40 1 23 CYS HA 1 24 GLY H . 2.124 3.074 2.880 2.409 3.322 0.248 5 0 "[ . 1 ]" 2
41 1 16 CYS HB3 1 18 ASP H . 2.990 3.800 3.199 2.963 3.422 0.027 11 0 "[ . 1 ]" 2
42 1 18 ASP H 1 18 ASP HB3 . 2.688 3.443 2.672 2.434 3.571 0.254 6 0 "[ . 1 ]" 2
43 1 18 ASP H 1 18 ASP HB2 . 2.420 3.023 3.005 2.376 3.155 0.132 1 0 "[ . 1 ]" 2
44 1 23 CYS QB 1 24 GLY H . . 3.962 3.773 3.390 3.887 . 0 0 "[ . 1 ]" 2
45 1 5 SER HA 1 6 TYR H . 2.980 3.745 3.099 2.922 3.551 0.058 8 0 "[ . 1 ]" 2
46 1 6 TYR H 1 6 TYR HB3 . 3.346 4.216 3.742 3.544 3.905 . 0 0 "[ . 1 ]" 2
47 1 6 TYR H 1 6 TYR HB2 . 2.614 3.257 2.680 2.566 2.819 0.048 4 0 "[ . 1 ]" 2
48 1 10 ALA HA 1 11 CYS H . 2.221 3.280 2.832 2.431 3.440 0.160 1 0 "[ . 1 ]" 2
49 1 19 ARG H 1 19 ARG QG . 3.044 3.131 2.949 2.313 3.068 0.731 6 1 "[ .+ 1 ]" 2
50 1 23 CYS H 1 23 CYS HA . 2.691 3.390 3.019 2.951 3.053 . 0 0 "[ . 1 ]" 2
51 1 22 TYR HA 1 23 CYS H . 2.031 4.113 3.569 3.498 3.627 . 0 0 "[ . 1 ]" 2
52 1 21 SER HA 1 23 CYS H . 3.093 4.350 3.502 3.151 4.400 0.050 5 0 "[ . 1 ]" 2
53 1 21 SER HA 1 22 TYR H . 3.044 3.836 3.416 3.302 3.556 . 0 0 "[ . 1 ]" 2
54 1 22 TYR H 1 22 TYR HA . 2.638 3.323 2.842 2.772 2.880 . 0 0 "[ . 1 ]" 2
55 1 22 TYR H 1 22 TYR HB3 . 2.840 3.578 3.295 3.234 3.332 . 0 0 "[ . 1 ]" 2
56 1 22 TYR H 1 22 TYR HB2 . . 3.164 3.255 3.240 3.272 0.108 11 0 "[ . 1 ]" 2
57 1 20 HYP HB2 1 22 TYR H . 2.224 3.332 3.803 3.694 3.937 0.605 7 3 "[ . +* 1- ]" 2
58 1 20 HYP HB2 1 23 CYS H . . 3.833 5.271 5.129 5.338 1.505 11 12 [*****-****+*] 2
59 1 12 HIS HA 1 13 PRO QD . . 2.447 2.131 2.070 2.196 . 0 0 "[ . 1 ]" 2
60 1 12 HIS HA 1 12 HIS HB2 . 2.175 2.740 2.713 2.644 2.761 0.021 4 0 "[ . 1 ]" 2
61 1 12 HIS HA 1 12 HIS HB3 . 2.142 2.997 2.999 2.986 3.008 0.011 12 0 "[ . 1 ]" 2
62 1 2 CYS HA 1 2 CYS HB2 . 2.950 3.859 2.672 2.574 2.971 0.376 6 0 "[ . 1 ]" 2
63 1 19 ARG HA 1 20 HYP HD1 . 2.066 2.603 5.414 4.579 5.637 3.034 5 12 [****+**-****] 2
64 1 19 ARG HA 1 19 ARG QB . 2.452 2.891 2.201 2.170 2.254 0.282 12 0 "[ . 1 ]" 2
65 1 13 PRO HA 1 13 PRO HB2 . 2.128 2.681 2.559 2.530 2.586 . 0 0 "[ . 1 ]" 2
66 1 20 HYP HA 1 20 HYP HB2 . 2.858 3.601 2.371 2.334 2.407 0.524 11 5 "[* -. * *+ ]" 2
67 1 22 TYR HA 1 22 TYR HB3 . 2.102 2.649 2.258 2.243 2.279 . 0 0 "[ . 1 ]" 2
68 1 22 TYR HA 1 22 TYR HB2 . 2.225 2.803 2.779 2.754 2.810 0.007 5 0 "[ . 1 ]" 2
69 1 23 CYS HA 1 23 CYS QB . 2.605 2.796 2.335 2.143 2.553 0.462 1 0 "[ . 1 ]" 2
70 1 13 PRO HA 1 15 SER H . . 6.331 5.050 4.972 5.116 . 0 0 "[ . 1 ]" 2
71 1 4 GLY H 1 4 GLY HA2 . 2.441 3.025 2.755 2.346 2.964 0.095 6 0 "[ . 1 ]" 2
72 1 12 HIS HA 1 14 CYS H . . 5.386 4.479 4.403 4.583 . 0 0 "[ . 1 ]" 2
73 1 22 TYR HB3 1 23 CYS H . . 6.424 4.337 4.283 4.407 . 0 0 "[ . 1 ]" 2
74 1 22 TYR HA 1 24 GLY H . 3.077 5.703 3.624 3.300 4.067 . 0 0 "[ . 1 ]" 2
75 1 21 SER HA 1 24 GLY H . 3.887 4.881 3.821 3.758 3.863 0.129 9 0 "[ . 1 ]" 2
76 1 25 GLN H 1 25 GLN HA . 2.906 3.616 2.892 2.818 2.977 0.088 1 0 "[ . 1 ]" 2
77 1 19 ARG QB 1 19 ARG HE . 3.022 4.093 2.992 2.879 3.408 0.143 8 0 "[ . 1 ]" 2
78 1 19 ARG HE 1 19 ARG QG . 3.007 3.183 2.433 2.399 2.460 0.608 1 12 [+****-******] 2
79 1 19 ARG QB 1 20 HYP HD1 . 2.929 3.690 5.861 5.234 6.213 2.523 6 12 [*****+*-****] 2
80 1 17 LYS HA 1 17 LYS HB3 . 2.232 2.813 2.538 2.482 2.594 . 0 0 "[ . 1 ]" 2
81 1 17 LYS HA 1 17 LYS HB2 . . 2.942 3.018 3.008 3.022 0.080 8 0 "[ . 1 ]" 2
82 1 16 CYS HA 1 19 ARG QB . . 5.194 4.353 4.285 4.470 . 0 0 "[ . 1 ]" 2
83 1 12 HIS HA 1 12 HIS HD2 . 3.155 5.969 3.306 3.073 4.398 0.082 4 0 "[ . 1 ]" 2
84 1 12 HIS HB2 1 12 HIS HD2 . 3.518 5.377 3.474 3.331 4.153 0.187 6 0 "[ . 1 ]" 2
85 1 12 HIS HB3 1 12 HIS HD2 . 3.563 4.627 3.981 3.227 4.169 0.336 7 0 "[ . 1 ]" 2
86 1 19 ARG HE 1 23 CYS QB . . 6.590 5.662 5.251 5.921 . 0 0 "[ . 1 ]" 2
87 1 11 CYS H 1 12 HIS H . 3.083 4.970 3.838 3.040 4.482 0.043 7 0 "[ . 1 ]" 2
88 1 12 HIS H 1 12 HIS HD2 . . 5.660 5.387 5.071 5.669 0.009 8 0 "[ . 1 ]" 2
89 1 7 PRO HA 1 7 PRO HB3 . 2.312 2.912 2.342 2.296 2.390 0.016 6 0 "[ . 1 ]" 2
90 1 12 HIS HB2 1 13 PRO QD . . 3.862 3.741 3.650 3.784 . 0 0 "[ . 1 ]" 2
91 1 12 HIS HB3 1 13 PRO QD . . 3.294 3.275 3.219 3.355 0.061 8 0 "[ . 1 ]" 2
92 1 1 GLY QA 1 2 CYS H . . 4.120 2.205 2.130 2.296 . 0 0 "[ . 1 ]" 2
93 1 1 GLY QA 1 3 CYS H . . 6.151 4.509 4.239 5.112 . 0 0 "[ . 1 ]" 2
94 1 6 TYR H 1 6 TYR QD . . 5.343 3.415 2.674 4.146 . 0 0 "[ . 1 ]" 2
95 1 5 SER QB 1 6 TYR QD . . 7.036 3.847 3.075 4.885 . 0 0 "[ . 1 ]" 2
96 1 6 TYR QD 1 7 PRO HD3 . . 6.787 3.438 2.751 4.070 . 0 0 "[ . 1 ]" 2
97 1 6 TYR QD 1 7 PRO HD2 . . 6.837 3.441 2.325 5.033 . 0 0 "[ . 1 ]" 2
98 1 5 SER QB 1 6 TYR QE . . 7.172 4.075 3.066 5.130 . 0 0 "[ . 1 ]" 2
99 1 8 ASN QB 1 9 ALA H . . 5.548 3.530 1.904 4.082 . 0 0 "[ . 1 ]" 2
100 1 5 SER QB 1 6 TYR H . . 4.865 3.769 2.495 4.136 . 0 0 "[ . 1 ]" 2
101 1 8 ASN QB 1 10 ALA H . . 5.737 5.031 4.586 5.189 . 0 0 "[ . 1 ]" 2
102 1 17 LYS H 1 17 LYS QG . . 4.610 2.521 2.183 3.499 . 0 0 "[ . 1 ]" 2
103 1 17 LYS HA 1 17 LYS QG . . 3.611 2.449 2.281 2.906 . 0 0 "[ . 1 ]" 2
104 1 21 SER H 1 21 SER QB . . 3.866 2.515 2.446 2.739 . 0 0 "[ . 1 ]" 2
105 1 21 SER QB 1 22 TYR H . . 4.357 3.759 2.792 3.992 . 0 0 "[ . 1 ]" 2
106 1 20 HYP HB2 1 22 TYR QD . . 5.544 3.879 3.684 4.129 . 0 0 "[ . 1 ]" 2
107 1 22 TYR QD 1 23 CYS HA . . 6.731 4.947 4.429 5.304 . 0 0 "[ . 1 ]" 2
108 1 22 TYR QD 1 23 CYS H . . 6.449 3.540 3.410 3.654 . 0 0 "[ . 1 ]" 2
109 1 22 TYR H 1 22 TYR QD . . 5.334 2.414 2.352 2.502 . 0 0 "[ . 1 ]" 2
110 1 20 HYP HB2 1 22 TYR QE . . 6.108 3.006 2.898 3.210 . 0 0 "[ . 1 ]" 2
111 1 22 TYR H 1 22 TYR QE . . 6.365 3.903 3.716 4.033 . 0 0 "[ . 1 ]" 2
112 1 13 PRO HB3 1 22 TYR QE . . 6.618 2.833 2.641 3.095 . 0 0 "[ . 1 ]" 2
113 1 13 PRO HA 1 22 TYR QE . . 7.036 4.728 4.565 4.844 . 0 0 "[ . 1 ]" 2
114 1 10 ALA MB 1 11 CYS H . . 4.984 3.327 1.954 3.769 . 0 0 "[ . 1 ]" 2
115 1 8 ASN HD22 1 10 ALA MB . . 7.461 6.015 5.025 7.580 0.119 5 0 "[ . 1 ]" 2
116 1 14 CYS QB 1 15 SER H . 3.172 3.431 2.399 2.288 2.527 0.884 4 12 [***+*-******] 2
117 1 13 PRO HB2 1 20 HYP HG . . 2.833 2.228 2.123 2.316 . 0 0 "[ . 1 ]" 2
118 1 13 PRO HB3 1 20 HYP HG . 2.026 2.582 2.681 2.658 2.709 0.127 11 0 "[ . 1 ]" 2
119 1 16 CYS HA 1 16 CYS HB2 . 2.903 3.581 3.026 3.017 3.031 . 0 0 "[ . 1 ]" 2
120 1 10 ALA H 1 11 CYS QB . 3.273 5.198 3.253 2.694 4.219 0.579 3 1 "[ + . 1 ]" 2
121 1 8 ASN H 1 11 CYS QB . 2.401 3.888 3.923 3.823 4.006 0.118 4 0 "[ . 1 ]" 2
122 1 17 LYS HB3 1 18 ASP H . 3.112 3.920 3.252 3.093 3.434 0.019 11 0 "[ . 1 ]" 2
123 1 12 HIS HB3 1 15 SER H . 2.281 2.837 2.659 2.321 2.974 0.137 4 0 "[ . 1 ]" 2
124 1 14 CYS HA 1 23 CYS QB . 2.829 4.044 2.642 2.403 2.722 0.426 2 0 "[ . 1 ]" 2
125 1 6 TYR HB3 1 7 PRO HD3 . 3.502 4.502 3.367 2.896 3.795 0.606 6 3 "[ .+ - *]" 2
126 1 6 TYR HB3 1 7 PRO HD2 . 2.151 2.868 2.689 2.194 3.438 0.570 6 3 "[ .+ - *]" 2
127 1 14 CYS QB 1 23 CYS QB . . 2.025 1.983 1.956 2.042 0.017 2 0 "[ . 1 ]" 2
128 1 6 TYR HB2 1 7 PRO HD2 . 3.820 4.997 4.123 3.765 4.863 0.055 2 0 "[ . 1 ]" 2
129 1 8 ASN HD21 1 11 CYS QB . 2.297 4.235 3.521 3.092 3.985 . 0 0 "[ . 1 ]" 2
130 1 8 ASN HD22 1 11 CYS QB . 3.290 5.341 4.074 2.977 4.258 0.313 11 0 "[ . 1 ]" 2
131 1 7 PRO HA 1 7 PRO QG . . 2.965 2.876 2.701 3.264 0.299 11 0 "[ . 1 ]" 2
132 1 13 PRO HA 1 13 PRO HB3 . . 2.673 2.313 2.290 2.343 . 0 0 "[ . 1 ]" 2
133 1 7 PRO HB3 1 7 PRO HD2 . . 3.997 3.883 3.709 3.989 . 0 0 "[ . 1 ]" 2
134 1 13 PRO HB3 1 13 PRO QD . . 2.729 2.287 2.262 2.311 . 0 0 "[ . 1 ]" 2
135 1 14 CYS H 1 19 ARG QB . . 3.232 3.275 3.194 3.358 0.126 6 0 "[ . 1 ]" 2
136 1 2 CYS HB3 1 20 HYP HG . . 3.007 2.875 2.360 3.514 0.507 11 1 "[ . 1+ ]" 2
137 1 2 CYS HB3 1 4 GLY H . . 3.868 4.104 3.941 4.630 0.762 11 1 "[ . 1+ ]" 2
138 1 2 CYS HB2 1 20 HYP HG . . 3.438 3.402 2.542 3.537 0.099 5 0 "[ . 1 ]" 2
139 1 8 ASN HA 1 11 CYS QB . . 3.153 1.980 1.862 2.050 . 0 0 "[ . 1 ]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 4:44:05 AM GMT (wattos1)