NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392266 |
1pvz   |
5865 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pvz
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 129
_Distance_constraint_stats_list.Viol_count 304
_Distance_constraint_stats_list.Viol_total 2267.748
_Distance_constraint_stats_list.Viol_max 1.928
_Distance_constraint_stats_list.Viol_rms 0.2531
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0781
_Distance_constraint_stats_list.Viol_average_violations_only 0.4973
_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 THR 2.352 0.725 2 2 "[ + . 1 -.]"
1 2 PRO 3.139 0.771 12 3 "[ * . 1 + -.]"
1 3 PHE 1.082 0.771 12 1 "[ . 1 + .]"
1 4 ALA 1.313 0.440 3 0 "[ . 1 .]"
1 5 ILE 38.630 1.928 14 15 [*********-***+*]
1 6 LYS 39.820 1.928 14 15 [*************+-]
1 7 CYS 16.762 1.213 14 14 "[*********-** +*]"
1 8 ALA 15.697 1.213 14 14 "[*********-** +*]"
1 9 THR 0.322 0.154 13 0 "[ . 1 .]"
1 10 ASP 12.784 1.563 10 9 "[******- + *.]"
1 11 ALA 12.466 0.963 14 4 "[ . * 1 - +*]"
1 12 ASP 19.067 1.101 9 14 "[ *******+****-*]"
1 13 CYS 8.798 0.918 6 5 "[ * **+- 1 .]"
1 14 SER 9.443 0.963 14 4 "[ . * 1 - +*]"
1 15 ARG 2.459 0.435 2 0 "[ . 1 .]"
1 16 LYS 2.657 0.332 1 0 "[ . 1 .]"
1 17 CYS 0.026 0.018 5 0 "[ . 1 .]"
1 18 PRO 0.018 0.018 5 0 "[ . 1 .]"
1 19 GLY 2.230 0.228 9 0 "[ . 1 .]"
1 20 ASN 14.095 0.804 14 8 "[ * * **1*- +*]"
1 21 PRO 11.864 0.804 14 8 "[ * * **1*- +*]"
1 22 PRO 0.062 0.049 10 0 "[ . 1 .]"
1 23 CYS 9.654 1.563 10 9 "[-****** + *.]"
1 24 ARG 3.668 0.476 14 0 "[ . 1 .]"
1 25 ASN 7.311 0.772 14 5 "[ * . * 1 - +*]"
1 26 GLY 3.924 0.772 14 5 "[ * . * 1 - +*]"
1 27 PHE 3.082 0.476 14 0 "[ . 1 .]"
1 28 CYS 11.422 1.178 3 5 "[ + . * *- *.]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 30 CYS 3.884 0.521 14 3 "[ .- * 1 +.]"
1 31 THR 3.884 0.521 14 3 "[ .- * 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 THR HA 1 2 PRO HD3 . . 2.500 2.625 2.405 3.225 0.725 2 2 "[ + . 1 -.]" 1
2 1 2 PRO HA 1 3 PHE H . . 2.800 2.624 2.220 3.571 0.771 12 1 "[ . 1 + .]" 1
3 1 3 PHE HA 1 4 ALA H . . 3.200 2.531 2.165 3.494 0.294 12 0 "[ . 1 .]" 1
4 1 3 PHE HB3 1 4 ALA H . . 5.000 3.925 2.756 4.650 . 0 0 "[ . 1 .]" 1
5 1 4 ALA H 1 4 ALA MB . . 3.500 2.640 2.181 2.952 . 0 0 "[ . 1 .]" 1
6 1 4 ALA H 1 5 ILE H . . 4.000 3.731 2.942 4.440 0.440 3 0 "[ . 1 .]" 1
7 1 4 ALA HA 1 5 ILE H . . 4.100 2.384 2.116 3.139 . 0 0 "[ . 1 .]" 1
8 1 4 ALA MB 1 5 ILE H . . 4.200 3.311 1.891 3.756 . 0 0 "[ . 1 .]" 1
9 1 4 ALA MB 1 27 PHE HB3 . . 5.700 3.086 2.271 4.687 . 0 0 "[ . 1 .]" 1
10 1 4 ALA MB 1 27 PHE QD . . 7.100 2.745 2.392 3.674 . 0 0 "[ . 1 .]" 1
11 1 5 ILE H 1 5 ILE HB . . 3.000 2.399 2.153 2.501 . 0 0 "[ . 1 .]" 1
12 1 5 ILE H 1 5 ILE HG13 . . 3.000 2.223 2.036 2.496 . 0 0 "[ . 1 .]" 1
13 1 5 ILE H 1 27 PHE QD . . 5.400 4.182 3.845 4.742 . 0 0 "[ . 1 .]" 1
14 1 5 ILE H 1 28 CYS H . . 4.500 4.306 3.753 4.859 0.359 10 0 "[ . 1 .]" 1
15 1 5 ILE HA 1 5 ILE MD . . 4.500 3.876 3.804 3.923 . 0 0 "[ . 1 .]" 1
16 1 5 ILE HA 1 5 ILE HG13 . . 3.400 2.921 2.694 3.133 . 0 0 "[ . 1 .]" 1
17 1 5 ILE HA 1 5 ILE MG . . 3.500 2.464 2.379 2.625 . 0 0 "[ . 1 .]" 1
18 1 5 ILE HA 1 6 LYS H . . 2.500 2.226 2.184 2.338 . 0 0 "[ . 1 .]" 1
19 1 5 ILE HB 1 5 ILE MD . . 3.500 2.350 2.193 2.433 . 0 0 "[ . 1 .]" 1
20 1 5 ILE HB 1 6 LYS H . . 4.700 4.348 4.099 4.498 . 0 0 "[ . 1 .]" 1
21 1 5 ILE HB 1 28 CYS H . . 3.100 3.412 3.191 3.664 0.564 10 1 "[ . + .]" 1
22 1 5 ILE HB 1 28 CYS HB3 . . 2.500 2.863 2.268 3.678 1.178 3 4 "[ + . * -1 *.]" 1
23 1 5 ILE MD 1 28 CYS HB3 . . 6.000 3.843 3.521 4.405 . 0 0 "[ . 1 .]" 1
24 1 5 ILE HG13 1 5 ILE MG . . 3.700 3.230 3.139 3.251 . 0 0 "[ . 1 .]" 1
25 1 5 ILE HG13 1 6 LYS H . . 3.300 5.060 4.851 5.228 1.928 14 15 [-************+*] 1
26 1 5 ILE MG 1 6 LYS H . . 5.000 2.913 2.478 3.208 . 0 0 "[ . 1 .]" 1
27 1 5 ILE MG 1 28 CYS H . . 6.000 3.490 3.252 3.889 . 0 0 "[ . 1 .]" 1
28 1 5 ILE MG 1 28 CYS HB3 . . 5.900 3.003 2.277 4.086 . 0 0 "[ . 1 .]" 1
29 1 6 LYS H 1 6 LYS HB3 . . 2.700 3.478 2.993 3.597 0.897 2 13 "[ +****** *****-]" 1
30 1 6 LYS HA 1 6 LYS HB3 . . 2.700 2.655 2.494 2.997 0.297 1 0 "[ . 1 .]" 1
31 1 6 LYS HA 1 7 CYS H . . 2.500 2.274 2.152 2.401 . 0 0 "[ . 1 .]" 1
32 1 6 LYS HA 1 27 PHE HA . . 3.000 2.390 2.160 3.044 0.044 1 0 "[ . 1 .]" 1
33 1 6 LYS HA 1 27 PHE QD . . 5.000 2.584 2.278 3.237 . 0 0 "[ . 1 .]" 1
34 1 6 LYS HA 1 28 CYS H . . 5.000 3.696 3.438 4.161 . 0 0 "[ . 1 .]" 1
35 1 6 LYS HB3 1 7 CYS H . . 3.200 2.882 2.535 4.113 0.913 1 1 "[+ . 1 .]" 1
36 1 7 CYS H 1 7 CYS HB3 . . 3.100 2.740 2.423 2.969 . 0 0 "[ . 1 .]" 1
37 1 7 CYS H 1 27 PHE HA . . 3.400 2.751 2.295 3.212 . 0 0 "[ . 1 .]" 1
38 1 7 CYS HB3 1 8 ALA H . . 3.200 4.246 3.534 4.413 1.213 14 14 "[*********-** +*]" 1
39 1 8 ALA H 1 8 ALA MB . . 3.600 2.386 2.250 2.675 . 0 0 "[ . 1 .]" 1
40 1 8 ALA MB 1 9 THR H . . 3.500 2.446 2.152 2.669 . 0 0 "[ . 1 .]" 1
41 1 8 ALA MB 1 9 THR MG . . 5.400 2.632 2.312 3.225 . 0 0 "[ . 1 .]" 1
42 1 9 THR H 1 9 THR MG . . 3.800 2.801 2.513 3.157 . 0 0 "[ . 1 .]" 1
43 1 9 THR HB 1 10 ASP H . . 3.000 2.615 2.289 2.962 . 0 0 "[ . 1 .]" 1
44 1 9 THR HB 1 11 ALA H . . 3.100 2.850 2.386 3.254 0.154 13 0 "[ . 1 .]" 1
45 1 9 THR MG 1 10 ASP H . . 6.000 3.745 3.590 3.968 . 0 0 "[ . 1 .]" 1
46 1 9 THR MG 1 11 ALA H . . 6.000 4.422 4.066 4.760 . 0 0 "[ . 1 .]" 1
47 1 9 THR MG 1 12 ASP H . . 6.000 4.237 3.829 4.930 . 0 0 "[ . 1 .]" 1
48 1 10 ASP H 1 10 ASP HB3 . . 3.500 2.595 2.490 2.636 . 0 0 "[ . 1 .]" 1
49 1 10 ASP H 1 11 ALA H . . 3.200 2.935 2.388 3.211 0.011 2 0 "[ . 1 .]" 1
50 1 10 ASP HA 1 10 ASP HB3 . . 2.700 2.401 2.351 2.585 . 0 0 "[ . 1 .]" 1
51 1 10 ASP HA 1 11 ALA H . . 4.400 3.585 3.536 3.614 . 0 0 "[ . 1 .]" 1
52 1 10 ASP HA 1 13 CYS H . . 4.200 3.729 3.498 4.018 . 0 0 "[ . 1 .]" 1
53 1 10 ASP HA 1 13 CYS HB3 . . 4.100 3.909 3.084 4.844 0.744 6 5 "[ * **+- 1 .]" 1
54 1 10 ASP HA 1 14 SER H . . 4.900 3.994 3.741 4.129 . 0 0 "[ . 1 .]" 1
55 1 10 ASP HA 1 23 CYS H . . 3.200 3.703 2.368 4.763 1.563 10 9 "[-****** + *.]" 1
56 1 10 ASP HB3 1 11 ALA H . . 4.000 3.734 3.609 3.794 . 0 0 "[ . 1 .]" 1
57 1 11 ALA H 1 11 ALA HA . . 3.000 2.655 2.584 2.764 . 0 0 "[ . 1 .]" 1
58 1 11 ALA H 1 11 ALA MB . . 3.500 2.224 2.149 2.272 . 0 0 "[ . 1 .]" 1
59 1 11 ALA H 1 12 ASP H . . 3.000 3.287 3.078 3.426 0.426 8 0 "[ . 1 .]" 1
60 1 11 ALA HA 1 14 SER H . . 3.100 3.622 3.445 4.063 0.963 14 4 "[ . * 1 - +*]" 1
61 1 11 ALA HA 1 14 SER HB3 . . 4.600 2.585 2.198 4.256 . 0 0 "[ . 1 .]" 1
62 1 11 ALA MB 1 12 ASP H . . 3.500 2.612 2.332 3.355 . 0 0 "[ . 1 .]" 1
63 1 12 ASP H 1 12 ASP HA . . 3.100 2.839 2.742 2.984 . 0 0 "[ . 1 .]" 1
64 1 12 ASP H 1 12 ASP HB3 . . 2.600 3.584 2.836 3.701 1.101 9 14 "[ *******+****-*]" 1
65 1 12 ASP H 1 13 CYS H . . 3.100 2.772 2.185 3.008 . 0 0 "[ . 1 .]" 1
66 1 12 ASP HA 1 13 CYS H . . 4.700 3.569 3.519 3.599 . 0 0 "[ . 1 .]" 1
67 1 13 CYS H 1 13 CYS HB3 . . 2.700 2.979 2.439 3.618 0.918 6 5 "[ * **+- 1 .]" 1
68 1 13 CYS H 1 14 SER H . . 3.000 2.618 2.363 2.897 . 0 0 "[ . 1 .]" 1
69 1 14 SER H 1 14 SER HB3 . . 3.300 2.623 2.336 3.222 . 0 0 "[ . 1 .]" 1
70 1 14 SER H 1 15 ARG H . . 3.800 3.325 2.842 3.744 . 0 0 "[ . 1 .]" 1
71 1 14 SER HA 1 14 SER HB3 . . 3.100 2.990 2.428 3.052 . 0 0 "[ . 1 .]" 1
72 1 14 SER HA 1 15 ARG H . . 3.200 2.894 2.298 3.635 0.435 2 0 "[ . 1 .]" 1
73 1 15 ARG H 1 15 ARG HA . . 3.000 2.857 2.765 2.963 . 0 0 "[ . 1 .]" 1
74 1 15 ARG H 1 16 LYS H . . 3.200 2.260 1.888 2.969 . 0 0 "[ . 1 .]" 1
75 1 15 ARG HA 1 15 ARG HB3 . . 3.000 2.913 2.494 3.070 0.070 7 0 "[ . 1 .]" 1
76 1 15 ARG HA 1 15 ARG HG3 . . 3.700 3.190 2.462 3.886 0.186 3 0 "[ . 1 .]" 1
77 1 16 LYS H 1 16 LYS HA . . 3.000 2.893 2.820 2.973 . 0 0 "[ . 1 .]" 1
78 1 16 LYS H 1 16 LYS HB3 . . 3.400 2.966 2.344 3.732 0.332 1 0 "[ . 1 .]" 1
79 1 16 LYS H 1 17 CYS H . . 2.800 2.585 2.275 2.808 0.008 13 0 "[ . 1 .]" 1
80 1 16 LYS HA 1 16 LYS HB3 . . 2.900 2.859 2.376 3.057 0.157 13 0 "[ . 1 .]" 1
81 1 16 LYS HA 1 16 LYS HG3 . . 3.600 3.114 2.376 3.780 0.180 12 0 "[ . 1 .]" 1
82 1 16 LYS HA 1 17 CYS H . . 3.800 3.580 3.537 3.621 . 0 0 "[ . 1 .]" 1
83 1 16 LYS HB3 1 17 CYS H . . 4.400 3.161 2.589 4.028 . 0 0 "[ . 1 .]" 1
84 1 17 CYS H 1 17 CYS HB3 . . 3.900 2.750 2.505 3.462 . 0 0 "[ . 1 .]" 1
85 1 17 CYS HA 1 17 CYS HB3 . . 3.100 2.930 2.354 3.035 . 0 0 "[ . 1 .]" 1
86 1 17 CYS HA 1 18 PRO HD3 . . 2.500 2.375 2.263 2.518 0.018 5 0 "[ . 1 .]" 1
87 1 18 PRO HA 1 18 PRO HB3 . . 2.800 2.327 2.294 2.344 . 0 0 "[ . 1 .]" 1
88 1 18 PRO HA 1 19 GLY H . . 2.600 2.487 2.364 2.594 . 0 0 "[ . 1 .]" 1
89 1 18 PRO HB3 1 19 GLY H . . 4.100 3.474 3.401 3.522 . 0 0 "[ . 1 .]" 1
90 1 18 PRO HD3 1 18 PRO HG3 . . 2.700 2.379 2.367 2.396 . 0 0 "[ . 1 .]" 1
91 1 19 GLY H 1 19 GLY HA2 . . 2.700 2.312 2.287 2.367 . 0 0 "[ . 1 .]" 1
92 1 19 GLY H 1 19 GLY HA3 . . 3.100 2.929 2.890 2.984 . 0 0 "[ . 1 .]" 1
93 1 19 GLY H 1 20 ASN H . . 3.200 2.448 2.185 2.810 . 0 0 "[ . 1 .]" 1
94 1 19 GLY HA2 1 20 ASN H . . 3.900 3.076 2.748 3.433 . 0 0 "[ . 1 .]" 1
95 1 19 GLY HA3 1 20 ASN H . . 3.300 3.440 3.210 3.528 0.228 9 0 "[ . 1 .]" 1
96 1 20 ASN H 1 21 PRO HD3 . . 2.700 3.164 2.840 3.504 0.804 14 8 "[ * * **1*- +*]" 1
97 1 20 ASN HA 1 21 PRO HD3 . . 3.100 3.380 2.385 3.565 0.465 8 0 "[ . 1 .]" 1
98 1 21 PRO HD3 1 21 PRO HG3 . . 2.600 2.325 2.286 2.357 . 0 0 "[ . 1 .]" 1
99 1 22 PRO HA 1 22 PRO HB3 . . 2.700 2.347 2.335 2.364 . 0 0 "[ . 1 .]" 1
100 1 22 PRO HA 1 23 CYS H . . 2.600 2.494 2.309 2.649 0.049 10 0 "[ . 1 .]" 1
101 1 22 PRO HB3 1 23 CYS H . . 4.900 3.573 3.467 3.763 . 0 0 "[ . 1 .]" 1
102 1 23 CYS HA 1 24 ARG H . . 3.500 2.237 2.147 2.329 . 0 0 "[ . 1 .]" 1
103 1 23 CYS HA 1 28 CYS HA . . 5.000 2.521 2.294 2.713 . 0 0 "[ . 1 .]" 1
104 1 24 ARG H 1 24 ARG HB3 . . 3.600 2.642 2.409 3.119 . 0 0 "[ . 1 .]" 1
105 1 24 ARG H 1 27 PHE H . . 3.200 3.084 2.327 3.676 0.476 14 0 "[ . 1 .]" 1
106 1 24 ARG HB3 1 24 ARG HG3 . . 3.000 2.964 2.592 3.064 0.064 3 0 "[ . 1 .]" 1
107 1 25 ASN H 1 25 ASN HA . . 2.500 2.305 2.253 2.382 . 0 0 "[ . 1 .]" 1
108 1 25 ASN H 1 26 GLY H . . 3.200 3.242 2.659 3.972 0.772 14 5 "[ * . * 1 - +*]" 1
109 1 25 ASN HA 1 25 ASN HB3 . . 2.700 2.855 2.434 3.050 0.350 4 0 "[ . 1 .]" 1
110 1 25 ASN HA 1 26 GLY H . . 3.200 2.596 2.300 2.917 . 0 0 "[ . 1 .]" 1
111 1 26 GLY H 1 26 GLY HA2 . . 2.600 2.350 2.240 2.502 . 0 0 "[ . 1 .]" 1
112 1 26 GLY H 1 26 GLY HA3 . . 3.000 2.924 2.781 3.007 0.007 3 0 "[ . 1 .]" 1
113 1 26 GLY H 1 27 PHE H . . 3.100 2.722 2.639 2.919 . 0 0 "[ . 1 .]" 1
114 1 26 GLY HA2 1 27 PHE H . . 4.100 3.346 3.043 3.599 . 0 0 "[ . 1 .]" 1
115 1 26 GLY HA3 1 27 PHE H . . 4.000 3.296 2.924 3.583 . 0 0 "[ . 1 .]" 1
116 1 27 PHE H 1 27 PHE HB3 . . 3.900 3.766 3.683 3.811 . 0 0 "[ . 1 .]" 1
117 1 27 PHE H 1 27 PHE QD . . 5.400 3.079 2.740 3.452 . 0 0 "[ . 1 .]" 1
118 1 27 PHE HA 1 27 PHE HB3 . . 2.700 2.447 2.407 2.491 . 0 0 "[ . 1 .]" 1
119 1 27 PHE HA 1 27 PHE QD . . 4.100 2.685 2.313 3.001 . 0 0 "[ . 1 .]" 1
120 1 27 PHE HA 1 28 CYS H . . 2.600 2.264 2.210 2.358 . 0 0 "[ . 1 .]" 1
121 1 27 PHE HB3 1 28 CYS H . . 3.100 2.934 2.673 3.077 . 0 0 "[ . 1 .]" 1
122 1 27 PHE QD 1 28 CYS H . . 5.900 3.950 3.740 4.108 . 0 0 "[ . 1 .]" 1
123 1 28 CYS H 1 28 CYS HB3 . . 3.200 2.579 2.234 3.411 0.211 3 0 "[ . 1 .]" 1
124 1 29 ALA H 1 29 ALA MB . . 3.500 2.248 2.207 2.302 . 0 0 "[ . 1 .]" 1
125 1 29 ALA MB 1 30 CYS H . . 5.000 3.426 2.257 3.784 . 0 0 "[ . 1 .]" 1
126 1 30 CYS H 1 30 CYS HB3 . . 4.000 2.719 2.336 3.688 . 0 0 "[ . 1 .]" 1
127 1 30 CYS HA 1 31 THR H . . 4.000 2.758 2.195 3.607 . 0 0 "[ . 1 .]" 1
128 1 30 CYS HB3 1 31 THR H . . 4.000 3.810 2.209 4.521 0.521 14 3 "[ .- * 1 +.]" 1
129 1 31 THR H 1 31 THR MG . . 4.300 2.654 2.058 3.646 . 0 0 "[ . 1 .]" 1
stop_
save_
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