NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448413 |
2nx7   |
15104 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nx7
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 210
_Distance_constraint_stats_list.Viol_count 898
_Distance_constraint_stats_list.Viol_total 778.373
_Distance_constraint_stats_list.Viol_max 0.341
_Distance_constraint_stats_list.Viol_rms 0.0649
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0371
_Distance_constraint_stats_list.Viol_average_violations_only 0.0867
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.011 0.009 7 0 "[ . 1]"
1 2 GLN 1.346 0.253 10 0 "[ . 1]"
1 3 ASN 6.240 0.292 6 0 "[ . 1]"
1 4 PRO 6.309 0.292 6 0 "[ . 1]"
1 5 CYS 9.181 0.234 6 0 "[ . 1]"
1 6 SER 5.252 0.186 6 0 "[ . 1]"
1 7 LEU 5.331 0.221 5 0 "[ . 1]"
1 8 GLN 5.595 0.221 5 0 "[ . 1]"
1 9 GLN 5.851 0.202 1 0 "[ . 1]"
1 10 PRO 1.493 0.125 7 0 "[ . 1]"
1 11 GLY 2.325 0.164 5 0 "[ . 1]"
1 12 CYS 8.350 0.265 5 0 "[ . 1]"
1 13 SER 6.925 0.265 5 0 "[ . 1]"
1 14 SER 3.908 0.263 9 0 "[ . 1]"
1 15 ALA 2.792 0.167 8 0 "[ . 1]"
1 16 CYS 2.474 0.263 9 0 "[ . 1]"
1 17 ALA 4.979 0.167 8 0 "[ . 1]"
1 18 PRO 3.559 0.148 6 0 "[ . 1]"
1 19 ALA 6.070 0.272 7 0 "[ . 1]"
1 20 CYS 10.104 0.341 6 0 "[ . 1]"
1 21 ARG 2.485 0.096 6 0 "[ . 1]"
1 22 LEU 7.714 0.279 6 0 "[ . 1]"
1 23 SER 1.541 0.159 7 0 "[ . 1]"
1 24 CYS 5.424 0.190 8 0 "[ . 1]"
1 25 CYS 11.543 0.279 6 0 "[ . 1]"
1 26 SER 9.558 0.225 6 0 "[ . 1]"
1 27 LEU 2.643 0.186 3 0 "[ . 1]"
1 28 GLY 0.467 0.063 3 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 ALA HA 1 2 GLN H 2.441 2.249 2.698 2.384 2.240 2.701 0.009 7 0 "[ . 1]" 1
2 1 2 GLN H 1 2 GLN HA 2.866 2.546 3.293 2.817 2.327 2.944 0.220 9 0 "[ . 1]" 1
3 1 2 GLN H 1 2 GLN QB 2.356 2.189 2.778 2.513 2.228 2.881 0.102 9 0 "[ . 1]" 1
4 1 2 GLN H 1 2 GLN QG 3.155 2.749 3.605 2.964 2.678 3.580 0.071 10 0 "[ . 1]" 1
5 1 2 GLN HA 1 3 ASN H 2.225 2.098 2.395 2.290 2.223 2.433 0.037 9 0 "[ . 1]" 1
6 1 2 GLN HB2 1 3 ASN H 3.317 2.862 3.924 3.678 2.721 4.001 0.141 10 0 "[ . 1]" 1
7 1 2 GLN HB3 1 3 ASN H 3.133 2.733 3.666 2.974 2.694 3.919 0.253 10 0 "[ . 1]" 1
8 1 2 GLN QG 1 3 ASN H 3.624 3.077 4.353 3.855 3.067 4.344 0.010 9 0 "[ . 1]" 1
9 1 3 ASN H 1 3 ASN HA 2.850 2.535 3.270 2.902 2.702 2.937 . 0 0 "[ . 1]" 1
10 1 3 ASN H 1 3 ASN HB2 2.717 2.442 3.284 2.936 2.564 3.286 0.003 1 0 "[ . 1]" 1
11 1 3 ASN H 1 3 ASN HB3 2.641 2.389 2.977 2.418 2.316 2.766 0.073 4 0 "[ . 1]" 1
12 1 3 ASN H 1 3 ASN HD21 3.439 2.847 4.295 4.436 4.390 4.476 0.181 6 0 "[ . 1]" 1
13 1 3 ASN H 1 4 PRO QD 3.197 2.778 3.956 3.555 2.747 4.024 0.067 6 0 "[ . 1]" 1
14 1 3 ASN HA 1 4 PRO QD 2.754 2.368 3.236 2.155 2.076 2.352 0.292 6 0 "[ . 1]" 1
15 1 3 ASN QB 1 6 SER H 3.370 2.899 3.998 3.968 3.805 4.019 0.021 3 0 "[ . 1]" 1
16 1 3 ASN HB2 1 3 ASN HD21 2.531 2.311 2.823 2.877 2.821 2.938 0.115 9 0 "[ . 1]" 1
17 1 3 ASN HD21 1 14 SER H 3.399 2.919 4.039 3.626 3.072 4.070 0.031 7 0 "[ . 1]" 1
18 1 3 ASN HD21 1 14 SER QB 3.478 2.974 3.533 3.288 2.963 3.556 0.023 4 0 "[ . 1]" 1
19 1 3 ASN HD22 1 5 CYS H 3.748 3.164 4.527 4.494 4.157 4.593 0.066 9 0 "[ . 1]" 1
20 1 3 ASN HD22 1 14 SER H 3.158 2.750 3.701 3.648 3.168 3.743 0.043 2 0 "[ . 1]" 1
21 1 4 PRO HA 1 5 CYS H 2.709 2.436 3.273 3.426 3.400 3.469 0.197 3 0 "[ . 1]" 1
22 1 4 PRO HA 1 6 SER H 3.503 3.192 4.184 3.850 3.771 3.907 . 0 0 "[ . 1]" 1
23 1 4 PRO QB 1 5 CYS H 3.223 2.796 3.792 3.405 3.168 3.524 . 0 0 "[ . 1]" 1
24 1 4 PRO QD 1 5 CYS H 3.317 2.862 3.536 2.819 2.755 2.854 0.107 7 0 "[ . 1]" 1
25 1 4 PRO QD 1 17 ALA MB 3.189 2.772 3.558 3.547 3.408 3.643 0.085 7 0 "[ . 1]" 1
26 1 4 PRO QG 1 17 ALA MB 3.192 2.774 4.149 4.180 3.929 4.258 0.110 8 0 "[ . 1]" 1
27 1 4 PRO O 1 8 GLN H 2.100 . 2.400 2.274 2.192 2.301 . 0 0 "[ . 1]" 1
28 1 4 PRO O 1 8 GLN N 2.800 2.500 3.000 3.125 3.099 3.151 0.151 1 0 "[ . 1]" 1
29 1 5 CYS H 1 5 CYS HB2 2.607 2.465 2.730 2.604 2.577 2.645 . 0 0 "[ . 1]" 1
30 1 5 CYS H 1 5 CYS HB3 2.990 2.833 3.566 3.534 3.522 3.545 . 0 0 "[ . 1]" 1
31 1 5 CYS H 1 6 SER H 2.445 2.342 2.603 2.630 2.612 2.660 0.057 6 0 "[ . 1]" 1
32 1 5 CYS H 1 17 ALA MB 3.655 2.999 5.298 4.075 3.959 4.198 . 0 0 "[ . 1]" 1
33 1 5 CYS H 1 20 CYS QB 3.763 3.174 4.548 4.750 4.727 4.781 0.234 6 0 "[ . 1]" 1
34 1 5 CYS QB 1 7 LEU H 3.802 3.202 4.803 4.749 4.683 4.825 0.022 6 0 "[ . 1]" 1
35 1 5 CYS QB 1 12 CYS QB 3.112 2.718 3.636 2.938 2.674 3.060 0.044 6 0 "[ . 1]" 1
36 1 5 CYS QB 1 17 ALA H 3.944 3.301 4.802 4.851 4.828 4.868 0.066 2 0 "[ . 1]" 1
37 1 5 CYS HB2 1 6 SER H 3.547 3.023 4.246 2.883 2.837 2.910 0.186 6 0 "[ . 1]" 1
38 1 5 CYS HB3 1 6 SER H 3.112 2.718 3.836 3.966 3.947 3.979 0.142 7 0 "[ . 1]" 1
39 1 5 CYS O 1 9 GLN H 2.100 . 2.400 1.669 1.654 1.694 0.146 9 0 "[ . 1]" 1
40 1 5 CYS O 1 9 GLN N 2.800 2.500 3.000 2.500 2.467 2.547 0.033 7 0 "[ . 1]" 1
41 1 6 SER H 1 6 SER HA 2.673 2.511 2.822 2.815 2.806 2.820 . 0 0 "[ . 1]" 1
42 1 6 SER H 1 6 SER QB 2.491 2.284 2.768 2.343 2.224 2.772 0.060 3 0 "[ . 1]" 1
43 1 6 SER H 1 8 GLN QG 3.609 3.066 4.332 4.382 4.189 4.431 0.099 3 0 "[ . 1]" 1
44 1 6 SER H 1 12 CYS QB 3.897 3.268 4.735 3.589 3.264 4.047 0.003 3 0 "[ . 1]" 1
45 1 6 SER HA 1 7 LEU H 3.263 3.124 3.448 3.484 3.477 3.503 0.055 6 0 "[ . 1]" 1
46 1 6 SER HA 1 9 GLN H 3.263 2.824 3.848 3.284 3.136 3.520 . 0 0 "[ . 1]" 1
47 1 6 SER QB 1 7 LEU H 2.919 2.583 3.366 2.690 2.552 3.293 0.031 7 0 "[ . 1]" 1
48 1 6 SER QB 1 9 GLN H 3.837 3.226 4.652 4.740 4.704 4.825 0.173 6 0 "[ . 1]" 1
49 1 7 LEU H 1 7 LEU HA 2.785 2.589 2.979 2.838 2.830 2.842 . 0 0 "[ . 1]" 1
50 1 7 LEU H 1 7 LEU HB2 2.516 2.301 2.803 2.155 2.149 2.170 0.152 5 0 "[ . 1]" 1
51 1 7 LEU H 1 7 LEU HB3 2.509 2.296 2.793 2.903 2.889 2.909 0.116 2 0 "[ . 1]" 1
52 1 7 LEU H 1 8 GLN H 2.567 2.437 2.774 2.444 2.402 2.536 0.034 7 0 "[ . 1]" 1
53 1 7 LEU HA 1 8 GLN H 3.257 3.120 3.439 3.448 3.436 3.472 0.033 1 0 "[ . 1]" 1
54 1 7 LEU HB2 1 8 GLN H 2.835 2.525 3.249 3.462 3.441 3.471 0.221 5 0 "[ . 1]" 1
55 1 7 LEU HB3 1 8 GLN H 2.929 2.590 3.380 2.738 2.596 2.777 . 0 0 "[ . 1]" 1
56 1 8 GLN H 1 8 GLN HA 2.943 2.600 3.400 2.895 2.891 2.900 . 0 0 "[ . 1]" 1
57 1 8 GLN H 1 8 GLN QB 2.492 2.285 2.769 2.618 2.369 2.682 . 0 0 "[ . 1]" 1
58 1 8 GLN H 1 8 GLN HG2 2.923 2.586 3.372 2.566 2.527 2.741 0.059 6 0 "[ . 1]" 1
59 1 8 GLN H 1 8 GLN HG3 2.881 2.557 3.313 2.617 2.487 3.331 0.070 3 0 "[ . 1]" 1
60 1 8 GLN HA 1 9 GLN H 3.140 2.738 3.676 3.477 3.446 3.491 . 0 0 "[ . 1]" 1
61 1 8 GLN QB 1 9 GLN H 2.862 2.544 3.287 2.989 2.769 3.489 0.202 1 0 "[ . 1]" 1
62 1 9 GLN H 1 9 GLN HA 2.782 2.487 3.174 2.907 2.895 2.923 . 0 0 "[ . 1]" 1
63 1 9 GLN H 1 9 GLN QB 2.632 2.382 2.965 2.706 2.627 2.844 . 0 0 "[ . 1]" 1
64 1 9 GLN H 1 9 GLN QG 3.119 3.059 3.646 3.446 3.014 3.723 0.077 6 0 "[ . 1]" 1
65 1 9 GLN H 1 10 PRO QD 3.425 2.938 4.076 3.892 3.521 4.201 0.125 7 0 "[ . 1]" 1
66 1 9 GLN HA 1 10 PRO HD2 2.576 2.343 2.887 2.280 2.259 2.300 0.084 2 0 "[ . 1]" 1
67 1 9 GLN HA 1 10 PRO HD3 2.603 2.362 2.925 2.324 2.304 2.345 0.058 6 0 "[ . 1]" 1
68 1 9 GLN QB 1 9 GLN HE21 3.192 2.774 3.749 2.839 2.701 3.780 0.073 6 0 "[ . 1]" 1
69 1 9 GLN QB 1 12 CYS H 3.170 2.759 3.719 3.707 3.559 3.791 0.073 1 0 "[ . 1]" 1
70 1 9 GLN HE21 1 9 GLN QG 2.646 2.392 2.984 2.315 2.230 2.361 0.162 7 0 "[ . 1]" 1
71 1 9 GLN HE21 1 20 CYS QB 3.300 2.850 3.899 3.879 3.661 3.923 0.024 6 0 "[ . 1]" 1
72 1 10 PRO HA 1 11 GLY H 2.253 2.117 2.434 2.187 2.132 2.250 . 0 0 "[ . 1]" 1
73 1 10 PRO HA 1 12 CYS H 3.121 2.725 3.649 3.529 3.417 3.574 . 0 0 "[ . 1]" 1
74 1 10 PRO QB 1 11 GLY H 3.324 2.867 3.934 3.016 2.866 3.198 0.001 6 0 "[ . 1]" 1
75 1 11 GLY H 1 11 GLY HA2 2.779 2.486 3.171 2.324 2.322 2.327 0.164 5 0 "[ . 1]" 1
76 1 11 GLY H 1 11 GLY HA3 2.530 2.311 2.821 2.860 2.850 2.869 0.047 1 0 "[ . 1]" 1
77 1 11 GLY H 1 12 CYS H 2.768 2.578 3.055 2.988 2.869 3.078 0.023 1 0 "[ . 1]" 1
78 1 11 GLY HA2 1 12 CYS H 2.960 2.612 3.424 3.447 3.358 3.496 0.072 1 0 "[ . 1]" 1
79 1 11 GLY HA3 1 12 CYS H 3.121 2.725 3.649 3.167 3.061 3.300 . 0 0 "[ . 1]" 1
80 1 12 CYS H 1 12 CYS HA 2.674 2.572 2.884 2.743 2.733 2.746 . 0 0 "[ . 1]" 1
81 1 12 CYS H 1 12 CYS HB2 2.353 2.187 2.574 2.411 2.372 2.431 . 0 0 "[ . 1]" 1
82 1 12 CYS H 1 12 CYS HB3 2.452 2.156 2.613 2.586 2.567 2.601 . 0 0 "[ . 1]" 1
83 1 12 CYS H 1 13 SER H 3.651 3.396 4.392 4.357 4.356 4.359 . 0 0 "[ . 1]" 1
84 1 12 CYS H 1 25 CYS HA 3.624 3.077 4.354 4.445 4.439 4.452 0.098 4 0 "[ . 1]" 1
85 1 12 CYS H 1 26 SER QB 3.697 3.028 4.956 5.173 5.167 5.181 0.225 6 0 "[ . 1]" 1
86 1 12 CYS HA 1 12 CYS HB3 2.813 2.409 3.018 2.987 2.983 2.988 . 0 0 "[ . 1]" 1
87 1 12 CYS HA 1 13 SER H 2.118 2.023 2.246 2.007 2.005 2.012 0.018 8 0 "[ . 1]" 1
88 1 12 CYS HB2 1 13 SER H 3.723 3.546 3.992 4.192 4.185 4.201 0.209 1 0 "[ . 1]" 1
89 1 12 CYS HB3 1 13 SER H 3.574 3.442 3.884 4.144 4.135 4.149 0.265 5 0 "[ . 1]" 1
90 1 13 SER H 1 13 SER HA 2.624 2.477 2.764 2.789 2.787 2.791 0.027 6 0 "[ . 1]" 1
91 1 13 SER H 1 13 SER HB2 2.383 2.208 2.616 2.655 2.640 2.663 0.047 5 0 "[ . 1]" 1
92 1 13 SER H 1 13 SER HB3 2.356 2.189 2.578 2.410 2.401 2.436 . 0 0 "[ . 1]" 1
93 1 13 SER H 1 25 CYS HA 3.072 2.691 3.581 2.610 2.599 2.622 0.091 1 0 "[ . 1]" 1
94 1 13 SER HA 1 14 SER H 2.186 2.070 2.340 2.192 2.183 2.202 . 0 0 "[ . 1]" 1
95 1 13 SER QB 1 14 SER H 3.119 2.723 3.646 3.697 3.690 3.713 0.067 6 0 "[ . 1]" 1
96 1 13 SER HB3 1 16 CYS H 3.736 3.205 4.011 3.185 3.178 3.197 0.027 5 0 "[ . 1]" 1
97 1 13 SER O 1 16 CYS H 2.100 . 2.400 1.897 1.881 1.923 . 0 0 "[ . 1]" 1
98 1 13 SER O 1 16 CYS N 2.800 2.500 3.000 2.812 2.794 2.837 . 0 0 "[ . 1]" 1
99 1 14 SER H 1 14 SER HA 2.949 2.604 3.408 2.821 2.815 2.828 . 0 0 "[ . 1]" 1
100 1 14 SER H 1 14 SER HB2 3.028 2.660 3.520 2.633 2.590 2.656 0.070 2 0 "[ . 1]" 1
101 1 14 SER H 1 14 SER QB 2.551 2.326 2.852 2.494 2.281 2.589 0.045 9 0 "[ . 1]" 1
102 1 14 SER H 1 15 ALA H 2.543 2.420 2.740 2.550 2.536 2.570 . 0 0 "[ . 1]" 1
103 1 14 SER HA 1 15 ALA H 3.092 2.804 3.508 3.459 3.453 3.462 . 0 0 "[ . 1]" 1
104 1 14 SER HA 1 16 CYS H 3.269 3.029 3.657 3.545 3.530 3.560 . 0 0 "[ . 1]" 1
105 1 14 SER HA 1 17 ALA H 3.279 3.035 3.471 3.496 3.485 3.508 0.038 4 0 "[ . 1]" 1
106 1 14 SER HA 1 17 ALA MB 3.266 2.826 4.231 3.112 3.078 3.147 . 0 0 "[ . 1]" 1
107 1 14 SER QB 1 15 ALA H 2.387 2.211 2.621 2.646 2.637 2.661 0.040 6 0 "[ . 1]" 1
108 1 14 SER QB 1 16 CYS H 3.263 2.824 4.148 4.359 4.335 4.411 0.263 9 0 "[ . 1]" 1
109 1 14 SER O 1 17 ALA H 2.100 . 2.400 1.928 1.914 1.944 . 0 0 "[ . 1]" 1
110 1 14 SER O 1 17 ALA N 2.800 2.500 3.000 2.832 2.816 2.844 . 0 0 "[ . 1]" 1
111 1 15 ALA H 1 15 ALA HA 2.760 2.672 2.844 2.801 2.800 2.803 . 0 0 "[ . 1]" 1
112 1 15 ALA H 1 15 ALA MB 2.093 2.005 2.410 2.110 2.047 2.223 . 0 0 "[ . 1]" 1
113 1 15 ALA H 1 16 CYS H 2.576 2.473 2.677 2.628 2.616 2.635 . 0 0 "[ . 1]" 1
114 1 15 ALA H 1 17 ALA H 3.066 2.686 3.972 4.130 4.121 4.140 0.167 8 0 "[ . 1]" 1
115 1 15 ALA HA 1 16 CYS H 3.135 3.035 3.369 3.368 3.364 3.373 0.003 6 0 "[ . 1]" 1
116 1 15 ALA HA 1 17 ALA H 3.358 3.091 3.582 3.678 3.666 3.695 0.113 8 0 "[ . 1]" 1
117 1 15 ALA MB 1 16 CYS H 2.830 2.521 3.643 3.145 3.112 3.168 . 0 0 "[ . 1]" 1
118 1 15 ALA MB 1 17 ALA H 3.786 3.190 4.780 4.432 4.417 4.447 . 0 0 "[ . 1]" 1
119 1 16 CYS H 1 16 CYS HA 2.914 2.680 3.060 2.898 2.896 2.902 . 0 0 "[ . 1]" 1
120 1 16 CYS H 1 16 CYS HB2 2.504 2.393 2.685 2.378 2.374 2.382 0.018 10 0 "[ . 1]" 1
121 1 16 CYS H 1 17 ALA MB 3.638 3.087 4.573 3.888 3.872 3.899 . 0 0 "[ . 1]" 1
122 1 16 CYS HA 1 17 ALA H 3.725 3.147 4.495 3.431 3.424 3.441 . 0 0 "[ . 1]" 1
123 1 16 CYS QB 1 17 ALA H 3.321 2.865 3.929 2.998 2.968 3.017 . 0 0 "[ . 1]" 1
124 1 16 CYS QB 1 24 CYS HA 5.048 4.074 6.347 4.839 4.828 4.845 . 0 0 "[ . 1]" 1
125 1 17 ALA H 1 17 ALA HA 2.789 2.592 2.984 2.863 2.858 2.867 . 0 0 "[ . 1]" 1
126 1 17 ALA H 1 17 ALA MB 2.180 2.066 2.932 2.064 2.053 2.073 0.013 6 0 "[ . 1]" 1
127 1 17 ALA HA 1 18 PRO HA 2.784 2.489 2.977 2.436 2.427 2.469 0.061 3 0 "[ . 1]" 1
128 1 17 ALA HA 1 19 ALA H 3.030 2.661 3.522 2.670 2.657 2.705 0.004 10 0 "[ . 1]" 1
129 1 17 ALA HA 1 20 CYS H 2.587 2.351 2.901 2.691 2.646 2.714 . 0 0 "[ . 1]" 1
130 1 17 ALA MB 1 18 PRO HA 2.322 2.165 3.130 2.139 2.102 2.151 0.063 6 0 "[ . 1]" 1
131 1 18 PRO HA 1 19 ALA H 3.444 2.951 4.101 3.399 3.392 3.421 . 0 0 "[ . 1]" 1
132 1 18 PRO QB 1 19 ALA H 2.887 2.561 3.522 3.646 3.616 3.656 0.133 5 0 "[ . 1]" 1
133 1 18 PRO QD 1 19 ALA H . 2.925 3.265 2.788 2.777 2.796 0.148 6 0 "[ . 1]" 1
134 1 18 PRO HG2 1 19 ALA H 3.699 3.129 4.459 3.113 3.096 3.118 0.033 6 0 "[ . 1]" 1
135 1 18 PRO HG3 1 19 ALA H 3.753 3.167 4.534 4.453 4.435 4.458 . 0 0 "[ . 1]" 1
136 1 19 ALA H 1 19 ALA HA 2.634 2.383 2.967 2.817 2.816 2.819 . 0 0 "[ . 1]" 1
137 1 19 ALA H 1 19 ALA MB 2.126 2.028 2.557 2.061 2.038 2.072 . 0 0 "[ . 1]" 1
138 1 19 ALA H 1 20 CYS H 2.637 2.386 2.972 2.725 2.707 2.735 . 0 0 "[ . 1]" 1
139 1 19 ALA H 1 20 CYS HA 3.651 3.096 4.592 4.856 4.844 4.864 0.272 7 0 "[ . 1]" 1
140 1 19 ALA HA 1 20 CYS H . 3.015 3.484 3.516 3.514 3.518 0.034 1 0 "[ . 1]" 1
141 1 19 ALA MB 1 20 CYS H 2.645 2.392 3.183 2.359 2.344 2.371 0.048 6 0 "[ . 1]" 1
142 1 20 CYS H 1 20 CYS HA 2.255 2.119 2.437 2.197 2.182 2.202 . 0 0 "[ . 1]" 1
143 1 20 CYS H 1 20 CYS HB2 3.296 3.147 3.895 3.557 3.360 3.582 . 0 0 "[ . 1]" 1
144 1 20 CYS H 1 20 CYS HB3 3.303 2.992 3.604 3.889 3.881 3.945 0.341 6 0 "[ . 1]" 1
145 1 20 CYS H 1 21 ARG H 2.665 2.405 3.011 2.864 2.852 2.891 . 0 0 "[ . 1]" 1
146 1 20 CYS HA 1 21 ARG H 2.563 2.334 2.869 2.687 2.594 2.717 . 0 0 "[ . 1]" 1
147 1 20 CYS QB 1 21 ARG H 3.253 2.817 3.835 3.885 3.880 3.893 0.058 6 0 "[ . 1]" 1
148 1 20 CYS QB 1 25 CYS H 3.853 3.237 4.674 4.810 4.788 4.821 0.147 8 0 "[ . 1]" 1
149 1 21 ARG H 1 21 ARG HA 2.755 2.469 3.137 2.836 2.833 2.840 . 0 0 "[ . 1]" 1
150 1 21 ARG H 1 21 ARG HB2 2.460 2.262 2.724 2.466 2.414 2.587 . 0 0 "[ . 1]" 1
151 1 21 ARG H 1 21 ARG QB 2.896 2.467 3.334 2.426 2.380 2.533 0.087 10 0 "[ . 1]" 1
152 1 21 ARG H 1 21 ARG QG 2.898 2.569 3.338 2.547 2.532 2.566 0.037 9 0 "[ . 1]" 1
153 1 21 ARG H 1 21 ARG HG3 2.528 2.310 2.819 2.642 2.572 2.821 0.002 3 0 "[ . 1]" 1
154 1 21 ARG H 1 22 LEU H 3.825 3.218 4.635 4.603 4.595 4.606 . 0 0 "[ . 1]" 1
155 1 21 ARG H 1 24 CYS H 3.751 3.165 4.531 4.185 4.166 4.213 . 0 0 "[ . 1]" 1
156 1 21 ARG H 1 24 CYS HB2 3.444 2.951 4.101 3.747 3.717 3.786 . 0 0 "[ . 1]" 1
157 1 21 ARG H 1 24 CYS HB3 3.250 2.815 3.830 2.831 2.813 2.853 0.002 9 0 "[ . 1]" 1
158 1 21 ARG HA 1 22 LEU H 2.043 . 2.140 2.227 2.219 2.237 0.096 6 0 "[ . 1]" 1
159 1 21 ARG QB 1 24 CYS HB2 3.448 2.954 4.108 2.912 2.903 2.928 0.051 8 0 "[ . 1]" 1
160 1 21 ARG QB 1 24 CYS HB3 3.412 2.928 4.057 3.082 3.058 3.121 . 0 0 "[ . 1]" 1
161 1 21 ARG HB2 1 24 CYS H 2.982 2.627 3.454 2.997 2.832 3.086 . 0 0 "[ . 1]" 1
162 1 21 ARG HB3 1 24 CYS H 3.165 2.756 3.711 3.532 3.431 3.715 0.004 1 0 "[ . 1]" 1
163 1 22 LEU H 1 22 LEU HA 2.530 2.311 2.822 2.709 2.704 2.713 . 0 0 "[ . 1]" 1
164 1 22 LEU H 1 22 LEU QD 3.468 2.967 4.435 3.544 3.011 3.738 . 0 0 "[ . 1]" 1
165 1 22 LEU H 1 23 SER H 2.530 2.311 2.821 2.972 2.968 2.980 0.159 7 0 "[ . 1]" 1
166 1 22 LEU H 1 25 CYS HB2 3.881 3.257 4.714 4.818 4.812 4.824 0.110 6 0 "[ . 1]" 1
167 1 22 LEU HA 1 23 SER H 3.072 2.691 3.581 3.517 3.516 3.519 . 0 0 "[ . 1]" 1
168 1 22 LEU HA 1 24 CYS H 3.848 3.234 4.667 4.017 4.004 4.033 . 0 0 "[ . 1]" 1
169 1 22 LEU HA 1 25 CYS H 2.883 2.558 3.317 3.490 3.483 3.496 0.179 2 0 "[ . 1]" 1
170 1 22 LEU HA 1 25 CYS HB2 . 3.063 3.395 2.809 2.784 2.823 0.279 6 0 "[ . 1]" 1
171 1 22 LEU HA 1 26 SER H 3.366 2.896 3.993 3.595 3.530 3.672 . 0 0 "[ . 1]" 1
172 1 22 LEU QB 1 23 SER H 2.451 2.256 2.712 2.263 2.243 2.306 0.013 6 0 "[ . 1]" 1
173 1 23 SER H 1 23 SER HA 2.542 2.319 2.838 2.781 2.778 2.782 . 0 0 "[ . 1]" 1
174 1 23 SER H 1 24 CYS H 2.579 2.412 2.890 2.755 2.748 2.767 . 0 0 "[ . 1]" 1
175 1 23 SER HA 1 24 CYS H 3.303 2.852 3.904 3.478 3.475 3.484 . 0 0 "[ . 1]" 1
176 1 23 SER QB 1 24 CYS H 3.354 2.888 3.976 3.127 2.900 3.597 . 0 0 "[ . 1]" 1
177 1 24 CYS H 1 24 CYS HA 2.735 2.455 3.109 2.906 2.903 2.908 . 0 0 "[ . 1]" 1
178 1 24 CYS H 1 24 CYS HB2 2.655 2.498 2.797 2.677 2.673 2.681 . 0 0 "[ . 1]" 1
179 1 24 CYS H 1 24 CYS HB3 2.555 2.428 2.657 2.636 2.634 2.639 . 0 0 "[ . 1]" 1
180 1 24 CYS H 1 25 CYS H 2.331 2.171 2.458 2.399 2.365 2.416 . 0 0 "[ . 1]" 1
181 1 24 CYS H 1 25 CYS HB2 3.861 3.243 4.686 4.371 4.333 4.385 . 0 0 "[ . 1]" 1
182 1 24 CYS H 1 26 SER H 3.667 3.107 4.414 4.468 4.460 4.482 0.068 6 0 "[ . 1]" 1
183 1 24 CYS H 1 27 LEU QB 3.763 3.174 4.548 4.626 4.583 4.659 0.111 2 0 "[ . 1]" 1
184 1 24 CYS H 1 28 GLY QA 3.827 3.219 4.638 4.675 4.647 4.689 0.051 10 0 "[ . 1]" 1
185 1 24 CYS HA 1 24 CYS HB2 . 2.700 3.179 2.551 2.548 2.555 0.152 8 0 "[ . 1]" 1
186 1 24 CYS HA 1 25 CYS H 3.525 3.007 4.215 3.572 3.559 3.578 . 0 0 "[ . 1]" 1
187 1 24 CYS HA 1 26 SER H 2.890 2.563 4.926 5.107 5.100 5.117 0.190 8 0 "[ . 1]" 1
188 1 24 CYS HB2 1 25 CYS H 3.321 2.865 3.929 3.868 3.860 3.876 . 0 0 "[ . 1]" 1
189 1 24 CYS HB3 1 25 CYS H 2.597 2.358 2.916 2.634 2.614 2.656 . 0 0 "[ . 1]" 1
190 1 25 CYS H 1 25 CYS HA 2.715 2.441 3.081 2.778 2.776 2.780 . 0 0 "[ . 1]" 1
191 1 25 CYS H 1 25 CYS HB2 2.431 2.242 2.584 2.304 2.296 2.309 . 0 0 "[ . 1]" 1
192 1 25 CYS H 1 25 CYS HB3 2.992 2.834 3.569 3.547 3.541 3.550 . 0 0 "[ . 1]" 1
193 1 25 CYS H 1 26 SER H 2.572 2.340 2.881 3.006 3.002 3.007 0.127 8 0 "[ . 1]" 1
194 1 25 CYS HA 1 25 CYS HB2 3.351 2.985 3.571 2.985 2.984 2.986 0.001 4 0 "[ . 1]" 1
195 1 25 CYS HA 1 25 CYS HB3 2.896 2.467 3.134 2.586 2.584 2.588 . 0 0 "[ . 1]" 1
196 1 25 CYS HA 1 26 SER H 3.070 2.689 3.578 3.542 3.539 3.544 . 0 0 "[ . 1]" 1
197 1 25 CYS HB2 1 26 SER H 2.859 2.541 3.282 2.353 2.337 2.361 0.204 6 0 "[ . 1]" 1
198 1 25 CYS HB3 1 26 SER H 3.391 2.914 4.027 2.916 2.907 2.928 0.007 6 0 "[ . 1]" 1
199 1 26 SER H 1 26 SER HA 2.637 2.386 2.972 2.850 2.848 2.852 . 0 0 "[ . 1]" 1
200 1 26 SER H 1 26 SER QB 2.275 2.132 2.465 2.347 2.120 2.485 0.020 6 0 "[ . 1]" 1
201 1 26 SER H 1 27 LEU H 2.706 2.434 3.068 2.622 2.476 2.794 . 0 0 "[ . 1]" 1
202 1 26 SER HA 1 27 LEU H 2.892 2.564 3.328 3.497 3.461 3.514 0.186 3 0 "[ . 1]" 1
203 1 26 SER QB 1 27 LEU H 2.919 2.583 3.366 3.001 2.555 3.378 0.028 5 0 "[ . 1]" 1
204 1 27 LEU H 1 27 LEU HA 2.834 2.524 3.248 2.892 2.814 2.948 . 0 0 "[ . 1]" 1
205 1 27 LEU H 1 27 LEU HB2 2.801 2.501 3.201 2.629 2.493 2.792 0.008 7 0 "[ . 1]" 1
206 1 27 LEU H 1 27 LEU HB3 2.567 2.337 2.874 2.581 2.394 2.868 . 0 0 "[ . 1]" 1
207 1 27 LEU H 1 28 GLY H 3.004 2.643 3.486 2.971 2.665 3.148 . 0 0 "[ . 1]" 1
208 1 27 LEU HA 1 28 GLY H 3.068 2.688 3.575 2.978 2.740 3.442 . 0 0 "[ . 1]" 1
209 1 27 LEU QB 1 28 GLY H 3.775 3.182 4.565 3.682 3.120 3.940 0.063 3 0 "[ . 1]" 1
210 1 28 GLY H 1 28 GLY QA 2.489 2.283 2.765 2.442 2.311 2.495 . 0 0 "[ . 1]" 1
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