NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620595 |
5ug3   |
30225 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ug3
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 255
_Distance_constraint_stats_list.Viol_count 513
_Distance_constraint_stats_list.Viol_total 1574.055
_Distance_constraint_stats_list.Viol_max 0.945
_Distance_constraint_stats_list.Viol_rms 0.0641
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.1534
_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 ILE 0.685 0.212 11 0 "[ . 1 . 2]"
1 2 ARG 7.718 0.705 13 2 "[ . * 1 + . 2]"
1 3 ASP 3.694 0.351 14 0 "[ . 1 . 2]"
1 4 GLU 4.793 0.491 10 0 "[ . 1 . 2]"
1 5 CYS 0.655 0.335 12 0 "[ . 1 . 2]"
1 6 CYS 1.670 0.129 10 0 "[ . 1 . 2]"
1 7 SER 0.790 0.083 7 0 "[ . 1 . 2]"
1 8 ASN 8.522 0.219 17 0 "[ . 1 . 2]"
1 9 PRO 11.587 0.333 1 0 "[ . 1 . 2]"
1 10 VAL 8.049 0.430 12 0 "[ . 1 . 2]"
1 11 CYS 2.848 0.278 11 0 "[ . 1 . 2]"
1 12 ARG 14.365 0.377 20 0 "[ . 1 . 2]"
1 13 VAL 8.815 0.377 20 0 "[ . 1 . 2]"
1 14 ASN 9.312 0.945 17 6 "[* **. 1 . + -*]"
1 15 ASN 14.608 0.945 17 6 "[* **. 1 . + -*]"
1 16 HYP 16.245 0.619 12 8 "[ * * * 1 + -* * *]"
1 17 HIS 2.455 0.293 4 0 "[ . 1 . 2]"
1 18 VAL 2.656 0.400 2 0 "[ . 1 . 2]"
1 19 CYS 0.345 0.108 18 0 "[ . 1 . 2]"
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 ILE HA 1 1 ILE HB 2.835 . 3.840 2.645 2.433 3.029 . 0 0 "[ . 1 . 2]" 1
2 1 1 ILE HA 1 1 ILE MD 3.521 . 5.070 3.667 2.026 4.196 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE HA 1 1 ILE HG12 3.949 . 5.898 3.436 2.563 4.228 . 0 0 "[ . 1 . 2]" 1
4 1 1 ILE HA 1 1 ILE HG13 3.913 . 5.484 3.329 2.410 3.767 . 0 0 "[ . 1 . 2]" 1
5 1 1 ILE HA 1 1 ILE MG 2.544 . 3.353 2.507 2.251 3.220 . 0 0 "[ . 1 . 2]" 1
6 1 1 ILE HA 1 2 ARG H 2.389 . 2.968 2.310 2.130 3.180 0.212 11 0 "[ . 1 . 2]" 1
7 1 1 ILE HB 1 1 ILE MD 3.890 . 4.305 2.490 2.292 3.237 . 0 0 "[ . 1 . 2]" 1
8 1 1 ILE HB 1 1 ILE MG 3.093 . 3.472 2.126 2.119 2.131 . 0 0 "[ . 1 . 2]" 1
9 1 1 ILE HB 1 2 ARG H 3.058 . 4.227 3.564 2.235 4.388 0.161 1 0 "[ . 1 . 2]" 1
10 1 1 ILE MD 1 1 ILE HG13 4.627 . 7.303 2.119 2.118 2.121 . 0 0 "[ . 1 . 2]" 1
11 1 1 ILE MG 1 2 ARG H 3.346 . 4.746 2.932 2.505 3.596 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG H 1 2 ARG HA 2.408 . 2.760 2.853 2.252 2.923 0.163 9 0 "[ . 1 . 2]" 1
13 1 2 ARG H 1 2 ARG HB2 2.540 . 3.346 2.912 2.408 3.977 0.631 7 1 "[ . + 1 . 2]" 1
14 1 2 ARG H 1 2 ARG HB3 3.143 . 4.378 3.414 2.541 4.096 . 0 0 "[ . 1 . 2]" 1
15 1 2 ARG H 1 2 ARG HD2 4.282 . 5.563 4.952 4.092 6.113 0.550 13 1 "[ . 1 + . 2]" 1
16 1 2 ARG HA 1 2 ARG HB2 2.561 . 3.381 2.805 2.427 3.025 . 0 0 "[ . 1 . 2]" 1
17 1 2 ARG HA 1 2 ARG HB3 2.832 . 3.834 2.638 2.415 3.024 . 0 0 "[ . 1 . 2]" 1
18 1 2 ARG HA 1 3 ASP H 2.208 . 2.817 2.437 2.148 3.040 0.223 5 0 "[ . 1 . 2]" 1
19 1 2 ARG HA 1 4 GLU H 4.324 . 6.661 4.414 2.948 6.315 . 0 0 "[ . 1 . 2]" 1
20 1 2 ARG HB2 1 2 ARG HD2 2.908 . 3.768 3.137 2.329 4.230 0.462 3 0 "[ . 1 . 2]" 1
21 1 2 ARG HB2 1 2 ARG HE 3.637 . 5.290 3.687 1.926 4.633 0.072 10 0 "[ . 1 . 2]" 1
22 1 2 ARG HB3 1 2 ARG HD2 2.832 . 3.528 3.118 2.430 4.233 0.705 13 1 "[ . 1 + . 2]" 1
23 1 2 ARG HB3 1 2 ARG HE 3.511 . 5.052 3.904 2.324 4.617 . 0 0 "[ . 1 . 2]" 1
24 1 2 ARG HD2 1 2 ARG HE 2.855 . 3.874 2.768 2.516 2.950 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASP H 1 3 ASP HA 2.853 . 3.870 2.865 2.259 2.934 . 0 0 "[ . 1 . 2]" 1
26 1 3 ASP H 1 3 ASP HB2 2.695 . 3.603 2.897 2.390 3.680 0.077 5 0 "[ . 1 . 2]" 1
27 1 3 ASP H 1 3 ASP HB3 2.711 . 3.630 3.225 2.463 3.688 0.058 7 0 "[ . 1 . 2]" 1
28 1 3 ASP H 1 4 GLU H 2.938 . 4.017 3.394 2.381 4.272 0.255 18 0 "[ . 1 . 2]" 1
29 1 3 ASP HA 1 3 ASP HB2 2.645 . 3.520 2.733 2.367 3.028 . 0 0 "[ . 1 . 2]" 1
30 1 3 ASP HA 1 3 ASP HB3 2.537 . 3.341 2.672 2.378 3.028 . 0 0 "[ . 1 . 2]" 1
31 1 3 ASP HA 1 4 GLU H 2.355 . 2.978 2.601 2.128 3.273 0.295 6 0 "[ . 1 . 2]" 1
32 1 3 ASP HA 1 5 CYS H 3.443 . 4.924 3.678 3.053 4.713 . 0 0 "[ . 1 . 2]" 1
33 1 3 ASP HA 1 6 CYS H 3.812 . 5.628 4.246 3.326 5.507 . 0 0 "[ . 1 . 2]" 1
34 1 3 ASP HB2 1 4 GLU H 3.216 . 4.509 4.303 3.087 4.607 0.098 9 0 "[ . 1 . 2]" 1
35 1 3 ASP HB2 1 4 GLU HA 3.469 . 4.973 3.712 3.331 4.035 . 0 0 "[ . 1 . 2]" 1
36 1 3 ASP HB3 1 4 GLU H 3.067 . 4.243 4.034 1.786 4.594 0.351 14 0 "[ . 1 . 2]" 1
37 1 4 GLU H 1 4 GLU HA 2.866 . 3.802 2.859 2.783 2.949 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLU H 1 4 GLU HB2 2.892 . 3.937 2.835 2.279 3.772 . 0 0 "[ . 1 . 2]" 1
39 1 4 GLU H 1 4 GLU HB3 2.704 . 3.618 3.199 2.335 3.702 0.084 4 0 "[ . 1 . 2]" 1
40 1 4 GLU H 1 4 GLU HG2 2.990 . 4.107 2.999 1.960 4.598 0.491 10 0 "[ . 1 . 2]" 1
41 1 4 GLU H 1 5 CYS H 2.886 . 3.755 2.512 1.963 2.951 . 0 0 "[ . 1 . 2]" 1
42 1 4 GLU H 1 5 CYS HA 3.763 . 5.533 5.028 4.545 5.440 . 0 0 "[ . 1 . 2]" 1
43 1 4 GLU H 1 6 CYS H 4.568 . 5.998 4.062 2.981 4.619 . 0 0 "[ . 1 . 2]" 1
44 1 4 GLU HA 1 4 GLU HB2 2.381 . 3.090 2.772 2.412 3.025 . 0 0 "[ . 1 . 2]" 1
45 1 4 GLU HA 1 4 GLU HB3 2.755 . 3.704 2.544 2.378 3.023 . 0 0 "[ . 1 . 2]" 1
46 1 4 GLU HA 1 4 GLU HG2 2.927 . 3.998 3.247 2.554 3.822 . 0 0 "[ . 1 . 2]" 1
47 1 4 GLU HA 1 5 CYS H 2.725 . 3.653 3.447 3.131 3.592 . 0 0 "[ . 1 . 2]" 1
48 1 4 GLU HA 1 6 CYS H 3.866 . 5.734 3.638 3.119 4.219 . 0 0 "[ . 1 . 2]" 1
49 1 4 GLU HA 1 7 SER H 3.248 . 4.566 3.668 2.363 4.446 . 0 0 "[ . 1 . 2]" 1
50 1 4 GLU HB2 1 4 GLU HG2 2.966 . 3.470 2.805 2.404 3.010 . 0 0 "[ . 1 . 2]" 1
51 1 4 GLU HB2 1 5 CYS H 3.219 . 4.515 3.354 2.237 4.303 . 0 0 "[ . 1 . 2]" 1
52 1 4 GLU HB3 1 5 CYS H 3.035 . 4.187 3.739 2.288 4.522 0.335 12 0 "[ . 1 . 2]" 1
53 1 4 GLU HG2 1 5 CYS H 3.761 . 5.529 4.193 2.660 5.217 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS H 1 5 CYS HA 2.798 . 3.722 2.818 2.769 2.911 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS H 1 5 CYS QB 2.416 . 3.146 2.157 2.063 2.308 . 0 0 "[ . 1 . 2]" 1
56 1 5 CYS H 1 6 CYS H 2.850 . 3.811 2.634 2.319 2.769 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS H 1 7 SER H 4.102 . 5.624 4.439 4.236 4.564 . 0 0 "[ . 1 . 2]" 1
58 1 5 CYS H 1 8 ASN HB2 3.495 . 5.022 3.993 3.669 4.282 . 0 0 "[ . 1 . 2]" 1
59 1 5 CYS HA 1 5 CYS QB 3.232 . 3.430 2.399 2.144 2.532 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS HA 1 6 CYS H 3.523 . 4.790 3.372 3.312 3.447 . 0 0 "[ . 1 . 2]" 1
61 1 5 CYS HA 1 8 ASN HB3 3.383 . 4.813 3.878 3.516 4.311 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS QB 1 6 CYS H 2.802 . 3.784 3.064 2.276 3.447 . 0 0 "[ . 1 . 2]" 1
63 1 5 CYS QB 1 11 CYS HA 3.288 . 4.639 4.303 4.126 4.517 . 0 0 "[ . 1 . 2]" 1
64 1 5 CYS QB 1 12 ARG QB 3.790 . 5.585 3.204 1.891 4.085 0.108 18 0 "[ . 1 . 2]" 1
65 1 5 CYS O 1 8 ASN H 2.200 . 2.700 2.151 1.931 2.648 . 0 0 "[ . 1 . 2]" 1
66 1 6 CYS H 1 6 CYS HA 2.947 . 3.936 2.809 2.777 2.843 . 0 0 "[ . 1 . 2]" 1
67 1 6 CYS H 1 6 CYS QB 2.648 . 3.412 2.313 2.178 2.569 . 0 0 "[ . 1 . 2]" 1
68 1 6 CYS H 1 7 SER H 2.824 . 3.821 2.628 2.528 2.748 . 0 0 "[ . 1 . 2]" 1
69 1 6 CYS H 1 8 ASN H 3.676 . 5.365 3.919 3.725 4.174 . 0 0 "[ . 1 . 2]" 1
70 1 6 CYS H 1 19 CYS QB 3.010 . 4.143 3.734 2.319 4.130 . 0 0 "[ . 1 . 2]" 1
71 1 6 CYS HA 1 6 CYS QB 2.692 . 3.598 2.373 2.308 2.456 . 0 0 "[ . 1 . 2]" 1
72 1 6 CYS HA 1 7 SER H 3.590 . 5.201 3.503 3.401 3.554 . 0 0 "[ . 1 . 2]" 1
73 1 6 CYS HA 1 12 ARG HA 3.784 . 5.574 5.087 4.389 5.673 0.099 3 0 "[ . 1 . 2]" 1
74 1 6 CYS HA 1 12 ARG HG2 2.961 . 4.057 4.011 2.856 4.163 0.106 13 0 "[ . 1 . 2]" 1
75 1 6 CYS QB 1 7 SER H 3.353 . 4.758 2.739 2.547 2.995 . 0 0 "[ . 1 . 2]" 1
76 1 6 CYS QB 1 7 SER H 3.129 . 4.353 2.708 2.529 2.927 . 0 0 "[ . 1 . 2]" 1
77 1 6 CYS QB 1 12 ARG HE 3.489 . 5.010 4.741 4.200 5.139 0.129 10 0 "[ . 1 . 2]" 1
78 1 6 CYS QB 1 8 ASN HD21 3.657 . 5.329 5.144 5.028 5.298 . 0 0 "[ . 1 . 2]" 1
79 1 7 SER H 1 7 SER HA 2.964 . 3.842 2.907 2.885 2.930 . 0 0 "[ . 1 . 2]" 1
80 1 7 SER H 1 7 SER HB2 2.875 . 3.908 2.748 2.523 3.623 . 0 0 "[ . 1 . 2]" 1
81 1 7 SER H 1 7 SER HB3 2.818 . 3.811 3.090 2.474 3.683 . 0 0 "[ . 1 . 2]" 1
82 1 7 SER H 1 8 ASN H 2.671 . 3.405 2.484 2.247 2.721 . 0 0 "[ . 1 . 2]" 1
83 1 7 SER H 1 8 ASN HB2 3.079 . 4.264 4.295 4.122 4.347 0.083 7 0 "[ . 1 . 2]" 1
84 1 7 SER H 1 12 ARG QD 3.553 . 5.131 4.687 4.112 5.025 . 0 0 "[ . 1 . 2]" 1
85 1 7 SER HA 1 7 SER HB2 2.501 . 3.283 2.746 2.467 3.032 . 0 0 "[ . 1 . 2]" 1
86 1 7 SER HA 1 7 SER HB3 2.356 . 3.050 2.664 2.354 3.034 . 0 0 "[ . 1 . 2]" 1
87 1 7 SER HA 1 8 ASN H 3.318 . 4.381 3.140 2.991 3.312 . 0 0 "[ . 1 . 2]" 1
88 1 7 SER HB2 1 8 ASN H 3.521 . 5.071 4.048 3.550 4.469 . 0 0 "[ . 1 . 2]" 1
89 1 7 SER HB3 1 8 ASN H 3.490 . 5.013 4.117 3.417 4.479 . 0 0 "[ . 1 . 2]" 1
90 1 8 ASN H 1 8 ASN HB2 2.838 . 3.845 2.532 2.344 2.666 . 0 0 "[ . 1 . 2]" 1
91 1 8 ASN H 1 8 ASN HB3 2.766 . 3.722 3.712 3.598 3.790 0.068 4 0 "[ . 1 . 2]" 1
92 1 8 ASN H 1 12 ARG H 4.082 . 5.357 4.710 4.290 5.293 . 0 0 "[ . 1 . 2]" 1
93 1 8 ASN HA 1 8 ASN HB2 2.914 . 3.571 3.016 3.004 3.024 . 0 0 "[ . 1 . 2]" 1
94 1 8 ASN HA 1 8 ASN HD21 3.528 . 5.084 3.660 2.870 3.800 . 0 0 "[ . 1 . 2]" 1
95 1 8 ASN HA 1 9 PRO HB2 3.769 . 5.544 5.230 4.873 5.511 . 0 0 "[ . 1 . 2]" 1
96 1 8 ASN HA 1 9 PRO HD2 2.372 . 3.076 2.178 1.916 2.472 . 0 0 "[ . 1 . 2]" 1
97 1 8 ASN HA 1 9 PRO HD3 2.508 . 3.126 2.416 2.092 2.804 . 0 0 "[ . 1 . 2]" 1
98 1 8 ASN HA 1 9 PRO HG2 3.768 . 5.542 4.289 4.065 4.509 . 0 0 "[ . 1 . 2]" 1
99 1 8 ASN HA 1 10 VAL H 3.664 . 5.342 3.527 3.352 3.684 . 0 0 "[ . 1 . 2]" 1
100 1 8 ASN HB2 1 8 ASN HD21 2.873 . 3.905 2.323 2.252 2.803 . 0 0 "[ . 1 . 2]" 1
101 1 8 ASN HB2 1 9 PRO HA 3.557 . 5.138 5.304 5.231 5.357 0.219 17 0 "[ . 1 . 2]" 1
102 1 8 ASN HB2 1 12 ARG H 3.649 . 5.313 4.211 3.777 4.703 . 0 0 "[ . 1 . 2]" 1
103 1 8 ASN HB3 1 8 ASN HD21 3.155 . 4.399 3.496 3.468 3.538 . 0 0 "[ . 1 . 2]" 1
104 1 8 ASN HB3 1 11 CYS H 3.134 . 4.362 2.786 2.525 2.965 . 0 0 "[ . 1 . 2]" 1
105 1 8 ASN HB3 1 11 CYS HA 3.559 . 5.142 5.106 4.765 5.248 0.106 18 0 "[ . 1 . 2]" 1
106 1 8 ASN HB3 1 11 CYS QB 3.227 . 4.529 3.329 2.686 3.836 . 0 0 "[ . 1 . 2]" 1
107 1 8 ASN HD21 1 10 VAL H 4.002 . 6.004 6.115 6.019 6.221 0.217 14 0 "[ . 1 . 2]" 1
108 1 8 ASN HD21 1 11 CYS QB 4.704 . 7.470 4.276 3.883 5.176 . 0 0 "[ . 1 . 2]" 1
109 1 8 ASN O 1 10 VAL H 2.200 . 2.700 2.737 2.666 2.792 0.092 7 0 "[ . 1 . 2]" 1
110 1 8 ASN O 1 11 CYS H 2.200 . 2.700 2.222 2.042 2.560 . 0 0 "[ . 1 . 2]" 1
111 1 8 ASN O 1 12 ARG H 2.200 . 2.700 2.300 2.009 2.622 . 0 0 "[ . 1 . 2]" 1
112 1 9 PRO HA 1 9 PRO HB3 2.470 . 3.233 2.297 2.273 2.315 . 0 0 "[ . 1 . 2]" 1
113 1 9 PRO HA 1 9 PRO HD2 3.521 . 5.071 3.996 3.905 4.084 . 0 0 "[ . 1 . 2]" 1
114 1 9 PRO HA 1 9 PRO HD3 3.369 . 4.788 3.548 3.352 3.697 . 0 0 "[ . 1 . 2]" 1
115 1 9 PRO HA 1 9 PRO HG2 3.445 . 4.829 3.876 3.827 3.932 . 0 0 "[ . 1 . 2]" 1
116 1 9 PRO HA 1 10 VAL H 3.364 . 4.779 3.457 3.407 3.494 . 0 0 "[ . 1 . 2]" 1
117 1 9 PRO HA 1 12 ARG HG2 2.587 . 3.424 2.370 2.040 3.363 . 0 0 "[ . 1 . 2]" 1
118 1 9 PRO HA 1 12 ARG H 3.037 . 4.190 3.489 3.276 3.723 . 0 0 "[ . 1 . 2]" 1
119 1 9 PRO HA 1 12 ARG QB 3.543 . 4.543 3.948 2.664 4.155 . 0 0 "[ . 1 . 2]" 1
120 1 9 PRO HA 1 12 ARG HG3 2.947 . 3.977 2.436 1.892 3.413 . 0 0 "[ . 1 . 2]" 1
121 1 9 PRO HA 1 13 VAL H 3.177 . 4.438 4.088 3.787 4.410 . 0 0 "[ . 1 . 2]" 1
122 1 9 PRO HB2 1 9 PRO HD2 2.771 . 3.731 3.536 2.870 4.064 0.333 1 0 "[ . 1 . 2]" 1
123 1 9 PRO HB2 1 9 PRO HD3 2.706 . 3.621 3.854 3.825 3.885 0.264 17 0 "[ . 1 . 2]" 1
124 1 9 PRO HB3 1 9 PRO HD2 3.459 . 4.955 3.858 3.826 3.887 . 0 0 "[ . 1 . 2]" 1
125 1 9 PRO HB3 1 9 PRO HD3 3.576 . 5.175 3.415 2.872 4.059 . 0 0 "[ . 1 . 2]" 1
126 1 9 PRO HB3 1 9 PRO HG2 2.974 . 3.620 2.837 2.644 2.993 . 0 0 "[ . 1 . 2]" 1
127 1 9 PRO HB3 1 10 VAL H 3.612 . 5.243 4.300 4.168 4.377 . 0 0 "[ . 1 . 2]" 1
128 1 9 PRO HD2 1 9 PRO HG2 2.894 . 3.935 2.315 2.307 2.322 . 0 0 "[ . 1 . 2]" 1
129 1 9 PRO HD2 1 10 VAL H 3.906 . 5.287 2.947 2.797 3.109 . 0 0 "[ . 1 . 2]" 1
130 1 9 PRO HD3 1 9 PRO HG2 2.716 . 3.638 2.856 2.672 3.002 . 0 0 "[ . 1 . 2]" 1
131 1 9 PRO HD3 1 10 VAL H 3.130 . 4.355 4.013 3.921 4.102 . 0 0 "[ . 1 . 2]" 1
132 1 9 PRO HG2 1 10 VAL H 3.202 . 4.484 3.549 2.761 4.469 . 0 0 "[ . 1 . 2]" 1
133 1 9 PRO O 1 13 VAL H 2.200 . 2.700 2.402 1.945 2.729 0.029 8 0 "[ . 1 . 2]" 1
134 1 10 VAL H 1 10 VAL HA 2.786 . 3.753 2.882 2.833 2.916 . 0 0 "[ . 1 . 2]" 1
135 1 10 VAL H 1 10 VAL HB 2.333 . 3.013 2.506 2.331 2.594 . 0 0 "[ . 1 . 2]" 1
136 1 10 VAL H 1 10 VAL QG 2.516 . 3.307 2.220 2.047 2.425 . 0 0 "[ . 1 . 2]" 1
137 1 10 VAL H 1 11 CYS H 2.515 . 3.305 2.431 2.316 2.673 . 0 0 "[ . 1 . 2]" 1
138 1 10 VAL H 1 11 CYS QB 3.481 . 4.995 4.348 4.139 4.625 . 0 0 "[ . 1 . 2]" 1
139 1 10 VAL H 1 12 ARG H 3.731 . 5.471 3.984 3.740 4.322 . 0 0 "[ . 1 . 2]" 1
140 1 10 VAL HA 1 10 VAL HB 2.766 . 3.722 2.832 2.471 3.034 . 0 0 "[ . 1 . 2]" 1
141 1 10 VAL HA 1 10 VAL QG 2.422 . 3.155 2.172 2.128 2.282 . 0 0 "[ . 1 . 2]" 1
142 1 10 VAL HA 1 11 CYS H 3.276 . 4.534 3.506 3.458 3.552 . 0 0 "[ . 1 . 2]" 1
143 1 10 VAL HA 1 13 VAL H 3.715 . 4.775 3.735 3.481 3.942 . 0 0 "[ . 1 . 2]" 1
144 1 10 VAL HA 1 13 VAL HB 3.334 . 4.724 4.064 3.108 4.850 0.126 3 0 "[ . 1 . 2]" 1
145 1 10 VAL HA 1 13 VAL QG 3.053 . 4.118 2.445 1.923 3.699 . 0 0 "[ . 1 . 2]" 1
146 1 10 VAL HB 1 11 CYS H 2.634 . 3.501 3.167 2.536 3.779 0.278 11 0 "[ . 1 . 2]" 1
147 1 10 VAL MG1 1 10 VAL MG2 . . 2.788 2.088 2.083 2.096 . 0 0 "[ . 1 . 2]" 1
148 1 10 VAL QG 1 11 CYS H 3.277 . 4.619 2.816 1.886 3.399 0.049 15 0 "[ . 1 . 2]" 1
149 1 10 VAL QG 1 14 ASN HD21 3.190 . 4.462 3.622 2.608 4.892 0.430 12 0 "[ . 1 . 2]" 1
150 1 10 VAL O 1 14 ASN H 2.200 . 2.700 2.607 1.878 2.942 0.242 9 0 "[ . 1 . 2]" 1
151 1 11 CYS H 1 11 CYS HA 2.717 . 3.640 2.838 2.777 2.881 . 0 0 "[ . 1 . 2]" 1
152 1 11 CYS H 1 11 CYS QB 2.695 . 3.378 2.361 2.278 2.488 . 0 0 "[ . 1 . 2]" 1
153 1 11 CYS H 1 12 ARG H 2.696 . 3.581 2.573 2.435 2.787 . 0 0 "[ . 1 . 2]" 1
154 1 11 CYS HA 1 11 CYS QB 2.511 . 3.064 2.365 2.325 2.409 . 0 0 "[ . 1 . 2]" 1
155 1 11 CYS HA 1 12 ARG H 3.052 . 4.216 3.542 3.485 3.576 . 0 0 "[ . 1 . 2]" 1
156 1 11 CYS QB 1 12 ARG H 2.871 . 3.901 2.545 2.189 2.833 . 0 0 "[ . 1 . 2]" 1
157 1 11 CYS QB 1 12 ARG QB 3.313 . 4.685 3.983 3.724 4.283 . 0 0 "[ . 1 . 2]" 1
158 1 11 CYS O 1 15 ASN H 2.200 . 2.700 2.094 1.805 2.732 0.032 14 0 "[ . 1 . 2]" 1
159 1 12 ARG H 1 12 ARG HA 2.832 . 3.834 2.822 2.787 2.849 . 0 0 "[ . 1 . 2]" 1
160 1 12 ARG H 1 12 ARG QB 3.066 . 4.241 2.766 2.395 2.955 . 0 0 "[ . 1 . 2]" 1
161 1 12 ARG H 1 12 ARG QD 2.802 . 3.783 3.594 3.507 3.693 . 0 0 "[ . 1 . 2]" 1
162 1 12 ARG H 1 12 ARG HG2 2.615 . 3.470 1.842 1.628 3.091 0.216 3 0 "[ . 1 . 2]" 1
163 1 12 ARG H 1 12 ARG HG3 2.730 . 3.662 2.773 1.793 3.134 0.087 16 0 "[ . 1 . 2]" 1
164 1 12 ARG H 1 13 VAL H 2.845 . 3.857 2.568 2.479 2.681 . 0 0 "[ . 1 . 2]" 1
165 1 12 ARG HA 1 12 ARG QB 2.904 . 3.958 2.156 2.124 2.327 . 0 0 "[ . 1 . 2]" 1
166 1 12 ARG HA 1 12 ARG QD 4.620 . 7.288 4.331 4.142 4.544 . 0 0 "[ . 1 . 2]" 1
167 1 12 ARG HA 1 12 ARG HG2 2.462 . 3.220 3.405 2.425 3.562 0.342 8 0 "[ . 1 . 2]" 1
168 1 12 ARG HA 1 12 ARG HG3 2.770 . 3.729 3.736 3.120 3.838 0.109 3 0 "[ . 1 . 2]" 1
169 1 12 ARG HA 1 13 VAL H 3.291 . 4.645 3.401 3.355 3.490 . 0 0 "[ . 1 . 2]" 1
170 1 12 ARG HA 1 13 VAL QG 3.062 . 4.234 4.390 4.226 4.515 0.281 15 0 "[ . 1 . 2]" 1
171 1 12 ARG HA 1 14 ASN H 3.155 . 4.400 3.305 2.795 4.289 . 0 0 "[ . 1 . 2]" 1
172 1 12 ARG HA 1 15 ASN QB 3.423 . 4.888 3.580 2.281 4.369 . 0 0 "[ . 1 . 2]" 1
173 1 12 ARG QB 1 12 ARG QD 2.536 . 3.340 2.315 2.078 2.517 . 0 0 "[ . 1 . 2]" 1
174 1 12 ARG QB 1 12 ARG HE 3.260 . 4.543 2.442 1.893 3.983 0.089 14 0 "[ . 1 . 2]" 1
175 1 12 ARG QB 1 12 ARG HG2 2.977 . 3.670 2.349 2.323 2.411 . 0 0 "[ . 1 . 2]" 1
176 1 12 ARG QB 1 13 VAL H 3.510 . 5.050 3.510 2.527 3.697 . 0 0 "[ . 1 . 2]" 1
177 1 12 ARG QD 1 12 ARG HE 2.569 . 3.358 2.448 2.326 2.495 . 0 0 "[ . 1 . 2]" 1
178 1 12 ARG HE 1 12 ARG HG2 3.438 . 4.916 3.341 2.369 3.651 . 0 0 "[ . 1 . 2]" 1
179 1 12 ARG HE 1 12 ARG HG3 3.352 . 4.757 2.814 2.334 3.611 . 0 0 "[ . 1 . 2]" 1
180 1 12 ARG HG2 1 13 VAL H 3.149 . 4.389 3.436 3.002 4.766 0.377 20 0 "[ . 1 . 2]" 1
181 1 12 ARG HG3 1 13 VAL H 2.954 . 4.045 3.045 2.629 4.027 . 0 0 "[ . 1 . 2]" 1
182 1 13 VAL H 1 14 ASN HB3 3.256 . 4.581 3.192 3.126 3.387 . 0 0 "[ . 1 . 2]" 1
183 1 13 VAL H 1 13 VAL HA 2.840 . 3.508 2.846 2.772 2.887 . 0 0 "[ . 1 . 2]" 1
184 1 13 VAL H 1 13 VAL HB 2.535 . 3.338 2.948 2.245 3.596 0.258 3 0 "[ . 1 . 2]" 1
185 1 13 VAL H 1 13 VAL QG 2.895 . 3.509 1.938 1.691 2.476 0.205 8 0 "[ . 1 . 2]" 1
186 1 13 VAL H 1 14 ASN H 2.749 . 3.694 2.489 2.311 2.758 . 0 0 "[ . 1 . 2]" 1
187 1 13 VAL HA 1 13 VAL HB 2.465 . 3.225 2.603 2.397 2.999 . 0 0 "[ . 1 . 2]" 1
188 1 13 VAL HA 1 13 VAL QG 2.619 . 3.356 2.228 2.085 2.344 . 0 0 "[ . 1 . 2]" 1
189 1 13 VAL HA 1 14 ASN H 3.201 . 4.482 3.551 3.450 3.591 . 0 0 "[ . 1 . 2]" 1
190 1 13 VAL MG1 1 13 VAL MG2 2.158 . 2.740 2.082 2.060 2.114 . 0 0 "[ . 1 . 2]" 1
191 1 13 VAL QG 1 14 ASN H 3.536 . 5.099 2.353 1.935 3.226 0.038 12 0 "[ . 1 . 2]" 1
192 1 13 VAL QG 1 14 ASN HD21 4.089 . 6.178 3.891 2.668 6.055 . 0 0 "[ . 1 . 2]" 1
193 1 14 ASN H 1 14 ASN HA 2.923 . 3.991 2.896 2.829 2.937 . 0 0 "[ . 1 . 2]" 1
194 1 14 ASN H 1 14 ASN HB2 2.963 . 4.061 3.378 2.618 3.734 . 0 0 "[ . 1 . 2]" 1
195 1 14 ASN H 1 14 ASN HB3 2.757 . 3.707 2.672 2.433 3.635 . 0 0 "[ . 1 . 2]" 1
196 1 14 ASN HA 1 14 ASN HB2 2.818 . 3.717 2.438 2.286 3.020 . 0 0 "[ . 1 . 2]" 1
197 1 14 ASN HB2 1 14 ASN HD21 3.085 . 4.275 3.218 2.116 3.476 . 0 0 "[ . 1 . 2]" 1
198 1 14 ASN HB2 1 14 ASN HD22 3.480 . 4.994 3.923 3.421 4.049 . 0 0 "[ . 1 . 2]" 1
199 1 14 ASN HB2 1 15 ASN HA 3.468 . 4.971 5.018 3.817 5.916 0.945 17 4 "[ *-. 1 . + *]" 1
200 1 14 ASN HB3 1 14 ASN HD21 2.842 . 3.852 2.381 2.160 3.508 . 0 0 "[ . 1 . 2]" 1
201 1 14 ASN HD21 1 15 ASN QB 3.027 . 4.172 4.159 2.391 4.929 0.757 1 2 "[+ . 1 . -2]" 1
202 1 15 ASN H 1 15 ASN HA 2.911 . 3.970 2.874 2.802 2.927 . 0 0 "[ . 1 . 2]" 1
203 1 15 ASN H 1 15 ASN QB 2.892 . 3.301 2.402 2.024 2.825 . 0 0 "[ . 1 . 2]" 1
204 1 15 ASN H 1 16 HYP HA 3.656 . 5.326 4.151 3.407 4.769 . 0 0 "[ . 1 . 2]" 1
205 1 15 ASN H 1 16 HYP HD22 3.282 . 4.628 4.800 4.651 5.026 0.398 2 0 "[ . 1 . 2]" 1
206 1 15 ASN HA 1 15 ASN HD21 3.884 . 5.770 4.071 2.310 4.603 . 0 0 "[ . 1 . 2]" 1
207 1 15 ASN HA 1 16 HYP HD1 2.545 . 3.354 3.480 3.200 3.640 0.286 8 0 "[ . 1 . 2]" 1
208 1 15 ASN HA 1 16 HYP HD22 2.748 . 3.692 2.525 2.161 2.780 . 0 0 "[ . 1 . 2]" 1
209 1 15 ASN HA 1 17 HIS H 4.004 . 6.008 4.248 3.344 5.225 . 0 0 "[ . 1 . 2]" 1
210 1 15 ASN QB 1 15 ASN HD21 2.582 . 3.415 2.234 2.075 2.851 . 0 0 "[ . 1 . 2]" 1
211 1 15 ASN QB 1 16 HYP HD1 3.546 . 5.118 4.721 4.247 5.002 . 0 0 "[ . 1 . 2]" 1
212 1 15 ASN QB 1 16 HYP HD22 3.653 . 5.237 3.311 1.971 4.643 0.014 13 0 "[ . 1 . 2]" 1
213 1 15 ASN QB 1 18 VAL HB 2.979 . 4.088 3.273 2.011 4.082 . 0 0 "[ . 1 . 2]" 1
214 1 15 ASN QB 1 18 VAL QG 2.819 . 3.812 2.580 1.807 3.665 0.019 2 0 "[ . 1 . 2]" 1
215 1 15 ASN HD21 1 18 VAL H 3.041 . 4.197 4.026 2.730 4.451 0.254 14 0 "[ . 1 . 2]" 1
216 1 15 ASN HD21 1 18 VAL QG 3.708 . 5.427 3.247 1.589 4.995 0.400 2 0 "[ . 1 . 2]" 1
217 1 16 HYP HA 1 16 HYP HB2 2.320 . 2.993 2.237 2.220 2.249 . 0 0 "[ . 1 . 2]" 1
218 1 16 HYP HA 1 16 HYP HB3 2.611 . 3.463 2.823 2.759 2.917 . 0 0 "[ . 1 . 2]" 1
219 1 16 HYP HA 1 16 HYP HD22 3.848 . 5.699 4.000 3.884 4.083 . 0 0 "[ . 1 . 2]" 1
220 1 16 HYP HA 1 17 HIS H 2.605 . 3.369 3.046 2.253 3.558 0.189 19 0 "[ . 1 . 2]" 1
221 1 16 HYP HA 1 18 VAL H 3.494 . 5.020 4.425 3.565 5.148 0.128 10 0 "[ . 1 . 2]" 1
222 1 16 HYP HB2 1 16 HYP HB3 2.131 . 2.699 1.763 1.760 1.766 . 0 0 "[ . 1 . 2]" 1
223 1 16 HYP HB2 1 16 HYP HD1 3.593 . 5.201 3.066 2.943 3.146 . 0 0 "[ . 1 . 2]" 1
224 1 16 HYP HB2 1 16 HYP HD22 3.404 . 4.808 3.904 3.821 3.980 . 0 0 "[ . 1 . 2]" 1
225 1 16 HYP HB2 1 16 HYP HG 2.884 . 3.924 2.810 2.694 2.918 . 0 0 "[ . 1 . 2]" 1
226 1 16 HYP HB2 1 17 HIS H 3.297 . 4.656 4.334 3.434 4.668 0.012 14 0 "[ . 1 . 2]" 1
227 1 16 HYP HB3 1 16 HYP HD1 3.210 . 4.498 3.864 3.820 3.910 . 0 0 "[ . 1 . 2]" 1
228 1 16 HYP HB3 1 16 HYP HD22 3.485 . 5.003 3.413 2.987 3.818 . 0 0 "[ . 1 . 2]" 1
229 1 16 HYP HB3 1 16 HYP HG 2.632 . 3.498 2.276 2.245 2.323 . 0 0 "[ . 1 . 2]" 1
230 1 16 HYP HB3 1 17 HIS H 3.345 . 4.743 3.637 1.899 4.276 0.089 8 0 "[ . 1 . 2]" 1
231 1 16 HYP HD1 1 16 HYP HD22 2.059 . 2.589 2.988 2.779 3.208 0.619 12 8 "[ * * * 1 + -* * *]" 1
232 1 16 HYP HD1 1 16 HYP HG 2.688 . 3.591 2.669 2.588 2.752 . 0 0 "[ . 1 . 2]" 1
233 1 16 HYP HD1 1 17 HIS H 3.880 . 5.707 5.152 4.572 5.864 0.157 11 0 "[ . 1 . 2]" 1
234 1 16 HYP HD22 1 16 HYP HG 2.840 . 3.848 2.306 2.271 2.349 . 0 0 "[ . 1 . 2]" 1
235 1 16 HYP HD22 1 17 HIS H 4.084 . 6.169 3.562 2.631 5.066 . 0 0 "[ . 1 . 2]" 1
236 1 17 HIS H 1 17 HIS HA 2.657 . 3.539 2.705 2.251 2.950 . 0 0 "[ . 1 . 2]" 1
237 1 17 HIS H 1 17 HIS HB2 3.055 . 4.222 3.245 2.518 4.036 . 0 0 "[ . 1 . 2]" 1
238 1 17 HIS H 1 17 HIS HB3 2.852 . 3.869 3.661 2.979 4.162 0.293 4 0 "[ . 1 . 2]" 1
239 1 17 HIS H 1 18 VAL H 2.832 . 3.835 2.453 1.812 3.383 0.024 14 0 "[ . 1 . 2]" 1
240 1 17 HIS H 1 19 CYS H 4.493 . 6.278 4.539 3.624 5.400 . 0 0 "[ . 1 . 2]" 1
241 1 17 HIS HA 1 17 HIS HB2 2.910 . 3.969 2.760 2.440 3.025 . 0 0 "[ . 1 . 2]" 1
242 1 17 HIS HA 1 18 VAL H 3.004 . 4.132 2.884 2.551 3.548 . 0 0 "[ . 1 . 2]" 1
243 1 17 HIS HB2 1 18 VAL H 3.517 . 5.063 4.250 2.703 4.639 . 0 0 "[ . 1 . 2]" 1
244 1 17 HIS HB3 1 18 VAL H 3.563 . 5.149 4.266 3.456 4.665 . 0 0 "[ . 1 . 2]" 1
245 1 18 VAL H 1 18 VAL HA 2.899 . 3.836 2.862 2.261 2.941 . 0 0 "[ . 1 . 2]" 1
246 1 18 VAL H 1 18 VAL HB 2.636 . 3.505 2.841 2.510 3.658 0.153 8 0 "[ . 1 . 2]" 1
247 1 18 VAL H 1 18 VAL QG 2.515 . 3.305 2.165 1.841 2.756 0.070 2 0 "[ . 1 . 2]" 1
248 1 18 VAL H 1 19 CYS H 2.714 . 3.596 2.587 1.747 3.667 0.071 1 0 "[ . 1 . 2]" 1
249 1 18 VAL HA 1 18 VAL HB 2.381 . 3.090 2.689 2.327 3.033 . 0 0 "[ . 1 . 2]" 1
250 1 18 VAL HA 1 18 VAL QG 2.463 . 3.222 2.228 2.131 2.430 . 0 0 "[ . 1 . 2]" 1
251 1 18 VAL HA 1 19 CYS H 2.878 . 3.768 3.289 2.302 3.568 . 0 0 "[ . 1 . 2]" 1
252 1 18 VAL HB 1 19 CYS H 3.213 . 4.503 3.677 1.930 4.554 0.051 3 0 "[ . 1 . 2]" 1
253 1 18 VAL QG 1 19 CYS H 3.202 . 4.484 2.803 2.253 3.566 . 0 0 "[ . 1 . 2]" 1
254 1 19 CYS H 1 19 CYS QB 3.250 . 3.931 2.755 2.323 3.196 . 0 0 "[ . 1 . 2]" 1
255 1 19 CYS HA 1 19 CYS QB 2.670 . 3.561 2.337 2.167 2.425 . 0 0 "[ . 1 . 2]" 1
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