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 |
|
|
388185 |
1mxn   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mxn
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 123
_Distance_constraint_stats_list.Viol_count 213
_Distance_constraint_stats_list.Viol_total 299.956
_Distance_constraint_stats_list.Viol_max 0.874
_Distance_constraint_stats_list.Viol_rms 0.0336
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0704
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.270 0.043 2 0 "[ . 1 . 2]"
1 4 SER 1.161 0.177 3 0 "[ . 1 . 2]"
1 5 TYR 1.130 0.068 3 0 "[ . 1 . 2]"
1 6 PRO 3.840 0.192 8 0 "[ . 1 . 2]"
1 7 PRO 5.571 0.257 13 0 "[ . 1 . 2]"
1 8 CYS 0.890 0.068 3 0 "[ . 1 . 2]"
1 9 PHE 2.732 0.874 9 1 "[ . +1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 THR 0.058 0.028 20 0 "[ . 1 . 2]"
1 12 ASN 1.190 0.063 15 0 "[ . 1 . 2]"
1 13 PRO 0.322 0.036 19 0 "[ . 1 . 2]"
1 14 ASP 0.082 0.019 9 0 "[ . 1 . 2]"
1 15 CYS 2.063 0.874 9 1 "[ . +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 GLY QA 1 2 CYS H 0.000 . 3.700 2.349 2.107 2.780 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB2 0.000 . 2.700 2.480 2.328 2.680 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB3 0.000 . 2.700 2.481 2.341 2.568 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 3 CYS H 0.000 . 3.500 2.595 2.216 2.854 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 5 TYR H 0.000 . 5.000 3.827 3.059 4.373 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS H 1 3 CYS HB2 0.000 . 2.700 2.493 2.374 2.553 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 4 SER H 0.000 . 3.500 2.688 2.512 2.839 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 5 TYR H 0.000 . 5.000 4.201 3.732 4.475 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 4 SER H 0.000 . 5.000 3.438 3.396 3.484 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS HA 1 9 PHE HB2 0.000 . 3.500 3.222 2.670 3.415 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 9 PHE HB3 0.000 . 5.000 4.861 4.259 5.043 0.043 2 0 "[ . 1 . 2]" 1
12 1 3 CYS HA 1 9 PHE QD 0.000 . 8.000 2.774 2.059 3.310 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 15 CYS HB2 0.000 . 5.000 4.481 3.350 4.951 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HA 1 15 CYS HB3 0.000 . 5.000 3.850 2.972 4.520 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HB2 1 4 SER H 0.000 . 5.000 3.631 2.686 4.099 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS HB3 1 4 SER H 0.000 . 5.000 3.200 2.560 4.015 . 0 0 "[ . 1 . 2]" 1
17 1 4 SER H 1 4 SER HB3 0.000 . 3.500 2.923 2.503 3.677 0.177 3 0 "[ . 1 . 2]" 1
18 1 4 SER H 1 5 TYR H 0.000 . 2.700 2.552 2.195 2.741 0.041 2 0 "[ . 1 . 2]" 1
19 1 4 SER HA 1 5 TYR H 0.000 . 5.000 3.119 2.895 3.426 . 0 0 "[ . 1 . 2]" 1
20 1 5 TYR H 1 5 TYR HB2 0.000 . 3.500 2.953 2.654 3.143 . 0 0 "[ . 1 . 2]" 1
21 1 5 TYR H 1 5 TYR HB3 0.000 . 3.500 2.687 2.477 2.833 . 0 0 "[ . 1 . 2]" 1
22 1 5 TYR H 1 6 PRO HD3 0.000 . 5.000 4.480 4.389 4.580 . 0 0 "[ . 1 . 2]" 1
23 1 5 TYR H 1 9 PHE H 0.000 . 5.000 4.102 3.799 4.642 . 0 0 "[ . 1 . 2]" 1
24 1 5 TYR HA 1 6 PRO HD2 0.000 . 2.700 2.331 2.274 2.385 . 0 0 "[ . 1 . 2]" 1
25 1 5 TYR HA 1 6 PRO HD3 0.000 . 2.700 2.181 2.144 2.248 . 0 0 "[ . 1 . 2]" 1
26 1 5 TYR HA 1 6 PRO HG2 0.000 . 5.000 4.471 4.442 4.497 . 0 0 "[ . 1 . 2]" 1
27 1 5 TYR HA 1 6 PRO HG3 0.000 . 5.000 4.393 4.373 4.431 . 0 0 "[ . 1 . 2]" 1
28 1 5 TYR HA 1 7 PRO HD3 0.000 . 5.000 4.854 4.654 4.972 . 0 0 "[ . 1 . 2]" 1
29 1 5 TYR HB2 1 8 CYS H 0.000 . 5.000 4.936 4.838 4.995 . 0 0 "[ . 1 . 2]" 1
30 1 5 TYR HB3 1 8 CYS H 0.000 . 6.000 3.328 3.196 3.489 . 0 0 "[ . 1 . 2]" 1
31 1 5 TYR HB3 1 8 CYS HA 0.000 . 5.000 5.043 5.019 5.068 0.068 3 0 "[ . 1 . 2]" 1
32 1 5 TYR QD 1 6 PRO HD2 0.000 . 7.000 2.412 2.135 3.057 . 0 0 "[ . 1 . 2]" 1
33 1 5 TYR QD 1 6 PRO HD3 0.000 . 8.000 3.335 3.243 3.790 . 0 0 "[ . 1 . 2]" 1
34 1 5 TYR QD 1 7 PRO HB2 0.000 . 7.000 4.558 4.330 4.952 . 0 0 "[ . 1 . 2]" 1
35 1 5 TYR QD 1 7 PRO HD2 0.000 . 7.000 3.100 2.959 3.178 . 0 0 "[ . 1 . 2]" 1
36 1 5 TYR QD 1 8 CYS HA 0.000 . 7.000 4.480 4.049 4.727 . 0 0 "[ . 1 . 2]" 1
37 1 5 TYR QD 1 8 CYS QB 0.000 . 5.700 2.570 1.940 3.364 . 0 0 "[ . 1 . 2]" 1
38 1 5 TYR QE 1 7 PRO HB2 0.000 . 7.000 4.142 3.873 4.249 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR QE 1 7 PRO HB3 0.000 . 7.000 4.969 4.839 5.143 . 0 0 "[ . 1 . 2]" 1
40 1 5 TYR QE 1 7 PRO HD2 0.000 . 5.500 3.573 3.482 3.620 . 0 0 "[ . 1 . 2]" 1
41 1 5 TYR QE 1 7 PRO HD3 0.000 . 8.000 4.231 4.001 4.493 . 0 0 "[ . 1 . 2]" 1
42 1 5 TYR QE 1 7 PRO HG2 0.000 . 7.000 2.431 2.238 2.829 . 0 0 "[ . 1 . 2]" 1
43 1 5 TYR QE 1 8 CYS QB 0.000 . 9.000 4.397 3.425 5.350 . 0 0 "[ . 1 . 2]" 1
44 1 6 PRO HA 1 6 PRO HB3 0.000 . 2.700 2.257 2.245 2.264 . 0 0 "[ . 1 . 2]" 1
45 1 6 PRO HA 1 7 PRO HD3 0.000 . 5.000 4.085 4.006 4.120 . 0 0 "[ . 1 . 2]" 1
46 1 6 PRO HA 1 8 CYS H 0.000 . 5.000 4.404 4.262 4.562 . 0 0 "[ . 1 . 2]" 1
47 1 6 PRO HA 1 9 PHE H 0.000 . 5.000 3.565 3.478 3.630 . 0 0 "[ . 1 . 2]" 1
48 1 6 PRO HA 1 9 PHE HB2 0.000 . 3.500 3.510 3.251 3.537 0.037 5 0 "[ . 1 . 2]" 1
49 1 6 PRO HA 1 9 PHE QD 0.000 . 7.000 4.251 3.476 4.625 . 0 0 "[ . 1 . 2]" 1
50 1 6 PRO HA 1 10 ALA H 0.000 . 5.000 4.220 4.068 4.420 . 0 0 "[ . 1 . 2]" 1
51 1 6 PRO HB2 1 7 PRO HD3 0.000 . 2.700 2.293 2.238 2.424 . 0 0 "[ . 1 . 2]" 1
52 1 6 PRO HB3 1 7 PRO HD3 0.000 . 5.000 3.823 3.730 3.899 . 0 0 "[ . 1 . 2]" 1
53 1 6 PRO HD2 1 6 PRO HG3 0.000 . 2.700 2.870 2.853 2.892 0.192 8 0 "[ . 1 . 2]" 1
54 1 6 PRO HD3 1 7 PRO HD3 0.000 . 5.000 4.254 4.089 4.360 . 0 0 "[ . 1 . 2]" 1
55 1 6 PRO HG3 1 7 PRO HD3 0.000 . 5.000 3.956 3.789 4.070 . 0 0 "[ . 1 . 2]" 1
56 1 7 PRO HA 1 7 PRO HB3 0.000 . 2.700 2.247 2.235 2.256 . 0 0 "[ . 1 . 2]" 1
57 1 7 PRO HA 1 8 CYS H 0.000 . 5.000 3.526 3.487 3.558 . 0 0 "[ . 1 . 2]" 1
58 1 7 PRO HA 1 10 ALA MB 0.000 . 5.000 2.355 2.215 2.696 . 0 0 "[ . 1 . 2]" 1
59 1 7 PRO HB2 1 7 PRO HG3 0.000 . 2.700 2.734 2.726 2.749 0.049 9 0 "[ . 1 . 2]" 1
60 1 7 PRO HB2 1 8 CYS H 0.000 . 5.000 3.283 3.140 3.413 . 0 0 "[ . 1 . 2]" 1
61 1 7 PRO HB3 1 7 PRO HG2 0.000 . 2.700 2.944 2.926 2.957 0.257 13 0 "[ . 1 . 2]" 1
62 1 7 PRO HB3 1 8 CYS H 0.000 . 5.000 4.202 4.123 4.279 . 0 0 "[ . 1 . 2]" 1
63 1 7 PRO HD3 1 7 PRO HG3 0.000 . 2.700 2.340 2.317 2.353 . 0 0 "[ . 1 . 2]" 1
64 1 7 PRO HG2 1 8 CYS H 0.000 . 5.000 2.823 2.632 3.036 . 0 0 "[ . 1 . 2]" 1
65 1 7 PRO HG3 1 8 CYS H 0.000 . 5.000 4.162 4.045 4.283 . 0 0 "[ . 1 . 2]" 1
66 1 8 CYS H 1 9 PHE H 0.000 . 2.700 2.456 2.219 2.577 . 0 0 "[ . 1 . 2]" 1
67 1 8 CYS H 1 10 ALA H 0.000 . 5.000 3.711 3.547 3.840 . 0 0 "[ . 1 . 2]" 1
68 1 8 CYS HA 1 9 PHE H 0.000 . 3.500 3.492 3.446 3.509 0.009 5 0 "[ . 1 . 2]" 1
69 1 8 CYS QB 1 9 PHE H 0.000 . 6.000 2.476 2.215 2.816 . 0 0 "[ . 1 . 2]" 1
70 1 9 PHE H 1 9 PHE HB2 0.000 . 2.700 2.529 2.405 2.672 . 0 0 "[ . 1 . 2]" 1
71 1 9 PHE H 1 9 PHE HB3 0.000 . 2.700 2.609 2.453 2.713 0.013 5 0 "[ . 1 . 2]" 1
72 1 9 PHE H 1 10 ALA H 0.000 . 3.500 2.462 2.350 2.574 . 0 0 "[ . 1 . 2]" 1
73 1 9 PHE HA 1 10 ALA H 0.000 . 5.000 3.462 3.427 3.486 . 0 0 "[ . 1 . 2]" 1
74 1 9 PHE HA 1 11 THR H 0.000 . 5.000 3.757 3.482 4.177 . 0 0 "[ . 1 . 2]" 1
75 1 9 PHE HA 1 12 ASN HB2 0.000 . 6.000 4.755 4.232 5.470 . 0 0 "[ . 1 . 2]" 1
76 1 9 PHE HA 1 12 ASN HB3 0.000 . 5.000 3.191 2.552 3.965 . 0 0 "[ . 1 . 2]" 1
77 1 9 PHE HA 1 15 CYS HB2 0.000 . 6.000 4.848 4.138 5.464 . 0 0 "[ . 1 . 2]" 1
78 1 9 PHE HA 1 15 CYS HB3 0.000 . 5.000 4.247 3.996 5.874 0.874 9 1 "[ . +1 . 2]" 1
79 1 9 PHE HB2 1 10 ALA H 0.000 . 5.000 3.966 3.839 4.061 . 0 0 "[ . 1 . 2]" 1
80 1 9 PHE HB3 1 10 ALA H 0.000 . 3.500 2.912 2.771 3.038 . 0 0 "[ . 1 . 2]" 1
81 1 9 PHE QD 1 10 ALA H 0.000 . 8.000 4.139 3.939 4.380 . 0 0 "[ . 1 . 2]" 1
82 1 9 PHE QD 1 10 ALA HA 0.000 . 7.000 3.867 3.578 4.562 . 0 0 "[ . 1 . 2]" 1
83 1 9 PHE QD 1 10 ALA MB 0.000 . 9.000 4.528 4.308 4.873 . 0 0 "[ . 1 . 2]" 1
84 1 9 PHE QD 1 15 CYS HB2 0.000 . 5.500 3.857 2.798 4.208 . 0 0 "[ . 1 . 2]" 1
85 1 9 PHE QD 1 15 CYS HB3 0.000 . 7.000 2.569 2.152 3.773 . 0 0 "[ . 1 . 2]" 1
86 1 9 PHE QE 1 10 ALA HA 0.000 . 8.000 5.304 4.985 5.546 . 0 0 "[ . 1 . 2]" 1
87 1 9 PHE QE 1 15 CYS HB2 0.000 . 5.500 3.556 2.158 3.802 . 0 0 "[ . 1 . 2]" 1
88 1 9 PHE QE 1 15 CYS HB3 0.000 . 8.000 2.103 1.972 2.209 . 0 0 "[ . 1 . 2]" 1
89 1 9 PHE HZ 1 14 ASP HA 0.000 . 6.000 4.754 4.253 5.101 . 0 0 "[ . 1 . 2]" 1
90 1 9 PHE HZ 1 15 CYS H 0.000 . 3.500 3.555 3.534 3.581 0.081 6 0 "[ . 1 . 2]" 1
91 1 9 PHE HZ 1 15 CYS HA 0.000 . 6.000 5.473 5.057 6.003 0.003 20 0 "[ . 1 . 2]" 1
92 1 9 PHE HZ 1 15 CYS HB2 0.000 . 6.000 5.553 4.414 5.833 . 0 0 "[ . 1 . 2]" 1
93 1 9 PHE HZ 1 15 CYS HB3 0.000 . 6.000 4.260 3.520 4.572 . 0 0 "[ . 1 . 2]" 1
94 1 10 ALA H 1 11 THR H 0.000 . 3.500 2.523 2.391 2.743 . 0 0 "[ . 1 . 2]" 1
95 1 10 ALA HA 1 11 THR H 0.000 . 5.000 3.433 3.357 3.544 . 0 0 "[ . 1 . 2]" 1
96 1 10 ALA MB 1 11 THR H 0.000 . 5.000 2.858 2.507 3.107 . 0 0 "[ . 1 . 2]" 1
97 1 11 THR H 1 12 ASN HB2 0.000 . 5.000 4.930 4.728 5.028 0.028 20 0 "[ . 1 . 2]" 1
98 1 11 THR H 1 12 ASN HB3 0.000 . 6.000 4.542 4.363 4.671 . 0 0 "[ . 1 . 2]" 1
99 1 11 THR HA 1 12 ASN H 0.000 . 5.000 3.434 3.309 3.498 . 0 0 "[ . 1 . 2]" 1
100 1 12 ASN H 1 12 ASN HB2 0.000 . 3.500 3.219 3.178 3.256 . 0 0 "[ . 1 . 2]" 1
101 1 12 ASN H 1 12 ASN HB3 0.000 . 2.700 2.735 2.719 2.763 0.063 15 0 "[ . 1 . 2]" 1
102 1 12 ASN H 1 13 PRO QD 0.000 . 7.000 2.782 2.612 2.919 . 0 0 "[ . 1 . 2]" 1
103 1 12 ASN HA 1 12 ASN HB2 0.000 . 2.700 2.511 2.495 2.534 . 0 0 "[ . 1 . 2]" 1
104 1 12 ASN HA 1 13 PRO HD2 0.000 . 2.700 2.277 2.193 2.368 . 0 0 "[ . 1 . 2]" 1
105 1 12 ASN HA 1 13 PRO HD3 0.000 . 2.700 2.715 2.682 2.736 0.036 19 0 "[ . 1 . 2]" 1
106 1 12 ASN HA 1 14 ASP H 0.000 . 5.000 2.995 2.910 3.122 . 0 0 "[ . 1 . 2]" 1
107 1 12 ASN HB2 1 12 ASN HD21 0.000 . 3.500 2.937 2.226 3.537 0.037 15 0 "[ . 1 . 2]" 1
108 1 12 ASN HB2 1 14 ASP H 0.000 . 6.000 4.876 4.588 5.190 . 0 0 "[ . 1 . 2]" 1
109 1 12 ASN HB3 1 12 ASN HD21 0.000 . 3.500 2.810 2.291 3.558 0.058 7 0 "[ . 1 . 2]" 1
110 1 12 ASN HB3 1 14 ASP H 0.000 . 5.000 4.557 4.173 4.918 . 0 0 "[ . 1 . 2]" 1
111 1 12 ASN HD22 1 14 ASP H 0.000 . 6.000 4.297 3.194 5.404 . 0 0 "[ . 1 . 2]" 1
112 1 12 ASN HD22 1 14 ASP QB 0.000 . 5.000 3.401 2.060 4.830 . 0 0 "[ . 1 . 2]" 1
113 1 13 PRO HA 1 13 PRO HB3 0.000 . 2.700 2.273 2.260 2.292 . 0 0 "[ . 1 . 2]" 1
114 1 13 PRO HA 1 14 ASP H 0.000 . 5.000 3.308 3.240 3.370 . 0 0 "[ . 1 . 2]" 1
115 1 13 PRO HA 1 15 CYS H 0.000 . 5.000 3.428 3.355 3.561 . 0 0 "[ . 1 . 2]" 1
116 1 13 PRO QD 1 14 ASP H 0.000 . 4.500 2.638 2.396 2.876 . 0 0 "[ . 1 . 2]" 1
117 1 13 PRO QG 1 14 ASP H 0.000 . 4.500 3.579 3.235 3.920 . 0 0 "[ . 1 . 2]" 1
118 1 14 ASP H 1 14 ASP QB 0.000 . 3.500 2.342 2.211 2.468 . 0 0 "[ . 1 . 2]" 1
119 1 14 ASP H 1 15 CYS H 0.000 . 2.700 2.671 2.469 2.719 0.019 9 0 "[ . 1 . 2]" 1
120 1 14 ASP HA 1 15 CYS H 0.000 . 5.000 3.281 3.079 3.430 . 0 0 "[ . 1 . 2]" 1
121 1 14 ASP QB 1 15 CYS H 0.000 . 5.000 3.492 3.193 3.756 . 0 0 "[ . 1 . 2]" 1
122 1 15 CYS H 1 15 CYS HB2 0.000 . 3.500 2.741 2.536 2.822 . 0 0 "[ . 1 . 2]" 1
123 1 15 CYS H 1 15 CYS HB3 0.000 . 2.700 2.550 2.480 2.642 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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