NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430595 |
2jos   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jos
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 146
_Distance_constraint_stats_list.Viol_count 276
_Distance_constraint_stats_list.Viol_total 262.731
_Distance_constraint_stats_list.Viol_max 0.357
_Distance_constraint_stats_list.Viol_rms 0.0498
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0180
_Distance_constraint_stats_list.Viol_average_violations_only 0.0952
_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 PHE 0.003 0.002 4 0 "[ . 1]"
1 4 HIS 0.027 0.012 5 0 "[ . 1]"
1 5 ILE 0.564 0.117 5 0 "[ . 1]"
1 6 PHE 0.588 0.117 5 0 "[ . 1]"
1 7 ARG 0.052 0.050 1 0 "[ . 1]"
1 8 GLY 0.050 0.050 1 0 "[ . 1]"
1 9 ILE 0.110 0.035 7 0 "[ . 1]"
1 10 VAL 0.225 0.035 7 0 "[ . 1]"
1 11 HIS 3.734 0.156 5 0 "[ . 1]"
1 12 VAL 3.207 0.141 6 0 "[ . 1]"
1 13 GLY 5.147 0.156 5 0 "[ . 1]"
1 14 LYS 2.544 0.154 4 0 "[ . 1]"
1 15 THR 6.394 0.177 9 0 "[ . 1]"
1 16 ILE 3.895 0.137 6 0 "[ . 1]"
1 17 HIS 4.669 0.153 1 0 "[ . 1]"
1 18 ARG 1.438 0.154 4 0 "[ . 1]"
1 19 LEU 2.579 0.177 9 0 "[ . 1]"
1 20 VAL 8.207 0.357 2 0 "[ . 1]"
1 21 THR 7.852 0.357 2 0 "[ . 1]"
1 22 GLY 0.368 0.068 10 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 PHE HA 1 5 ILE HB . . 3.000 2.727 2.220 3.002 0.002 4 0 "[ . 1]" 1
2 1 2 PHE HA 1 5 ILE QG . . 6.000 3.380 1.886 4.140 . 0 0 "[ . 1]" 1
3 1 2 PHE QB 1 5 ILE HB . . 5.000 2.892 2.296 3.647 . 0 0 "[ . 1]" 1
4 1 2 PHE QB 1 5 ILE MD . . 6.000 3.575 2.691 4.308 . 0 0 "[ . 1]" 1
5 1 2 PHE QB 1 5 ILE QG . . 6.000 4.129 2.809 4.825 . 0 0 "[ . 1]" 1
6 1 4 HIS HA 1 5 ILE H . . 3.500 2.811 2.342 3.189 . 0 0 "[ . 1]" 1
7 1 4 HIS HA 1 6 PHE H . . 5.000 4.072 3.292 5.012 0.012 5 0 "[ . 1]" 1
8 1 4 HIS HA 1 7 ARG H . . 5.000 3.466 2.774 3.861 . 0 0 "[ . 1]" 1
9 1 4 HIS HA 1 7 ARG QB . . 4.000 2.802 2.263 3.530 . 0 0 "[ . 1]" 1
10 1 4 HIS QB 1 5 ILE H . . 5.000 3.997 3.645 4.119 . 0 0 "[ . 1]" 1
11 1 5 ILE H 1 6 PHE H . . 2.800 2.262 1.887 2.811 0.011 8 0 "[ . 1]" 1
12 1 5 ILE HA 1 6 PHE H . . 3.500 3.537 3.448 3.617 0.117 5 0 "[ . 1]" 1
13 1 5 ILE HB 1 6 PHE H . . 4.000 2.849 2.136 3.335 . 0 0 "[ . 1]" 1
14 1 5 ILE HB 1 6 PHE QB . . 5.000 4.006 3.579 4.439 . 0 0 "[ . 1]" 1
15 1 5 ILE MG 1 6 PHE H . . 6.000 3.288 2.208 4.143 . 0 0 "[ . 1]" 1
16 1 6 PHE H 1 6 PHE QB . . 3.600 2.058 1.919 2.190 . 0 0 "[ . 1]" 1
17 1 6 PHE H 1 7 ARG H . . 2.800 2.420 1.970 2.695 . 0 0 "[ . 1]" 1
18 1 6 PHE HA 1 7 ARG H . . 3.500 3.432 3.299 3.481 . 0 0 "[ . 1]" 1
19 1 6 PHE HA 1 8 GLY H . . 5.000 3.568 3.280 3.942 . 0 0 "[ . 1]" 1
20 1 6 PHE HA 1 9 ILE HB . . 3.000 2.640 2.281 2.990 . 0 0 "[ . 1]" 1
21 1 6 PHE QB 1 7 ARG H . . 4.000 3.141 2.987 3.403 . 0 0 "[ . 1]" 1
22 1 6 PHE QB 1 8 GLY H . . 6.000 4.672 4.479 4.933 . 0 0 "[ . 1]" 1
23 1 7 ARG H 1 8 GLY H . . 2.800 2.498 2.342 2.599 . 0 0 "[ . 1]" 1
24 1 7 ARG HA 1 8 GLY H . . 3.500 3.473 3.402 3.550 0.050 1 0 "[ . 1]" 1
25 1 7 ARG HA 1 10 VAL HB . . 4.000 3.802 2.933 4.001 0.001 9 0 "[ . 1]" 1
26 1 7 ARG QB 1 8 GLY H . . 4.000 3.101 2.941 3.264 . 0 0 "[ . 1]" 1
27 1 7 ARG QG 1 8 GLY H . . 5.000 4.367 4.157 4.548 . 0 0 "[ . 1]" 1
28 1 8 GLY H 1 9 ILE H . . 2.800 2.265 2.110 2.422 . 0 0 "[ . 1]" 1
29 1 8 GLY QA 1 9 ILE H . . 4.500 2.920 2.787 2.954 . 0 0 "[ . 1]" 1
30 1 8 GLY QA 1 11 HIS H . . 5.000 3.600 3.239 3.756 . 0 0 "[ . 1]" 1
31 1 8 GLY QA 1 11 HIS QB . . 6.000 4.165 3.528 4.437 . 0 0 "[ . 1]" 1
32 1 9 ILE H 1 9 ILE HB . . 3.000 2.162 2.045 2.252 . 0 0 "[ . 1]" 1
33 1 9 ILE H 1 9 ILE QG . . 4.000 3.048 2.596 3.643 . 0 0 "[ . 1]" 1
34 1 9 ILE H 1 10 VAL H . . 2.800 2.580 2.569 2.597 . 0 0 "[ . 1]" 1
35 1 9 ILE H 1 10 VAL HA . . 5.000 4.868 4.796 5.035 0.035 7 0 "[ . 1]" 1
36 1 9 ILE HA 1 10 VAL H . . 3.500 3.281 3.227 3.390 . 0 0 "[ . 1]" 1
37 1 9 ILE MD 1 13 GLY H . . 5.000 3.392 2.570 3.948 . 0 0 "[ . 1]" 1
38 1 9 ILE MG 1 13 GLY H . . 5.000 3.226 2.789 3.996 . 0 0 "[ . 1]" 1
39 1 9 ILE O 1 13 GLY H . . 2.100 2.088 2.036 2.113 0.013 8 0 "[ . 1]" 1
40 1 9 ILE O 1 13 GLY N . . 3.100 3.046 2.988 3.087 . 0 0 "[ . 1]" 1
41 1 10 VAL H 1 10 VAL HB . . 3.000 2.196 2.139 2.263 . 0 0 "[ . 1]" 1
42 1 10 VAL H 1 11 HIS H . . 2.800 2.454 2.437 2.480 . 0 0 "[ . 1]" 1
43 1 10 VAL H 1 12 VAL HB . . 5.000 5.004 4.939 5.031 0.031 9 0 "[ . 1]" 1
44 1 10 VAL H 1 13 GLY H . . 5.000 4.724 4.621 4.769 . 0 0 "[ . 1]" 1
45 1 10 VAL HA 1 13 GLY H . . 4.000 3.829 3.765 3.887 . 0 0 "[ . 1]" 1
46 1 10 VAL HA 1 14 LYS H . . 5.000 3.959 3.917 4.015 . 0 0 "[ . 1]" 1
47 1 10 VAL HA 1 14 LYS QB . . 6.000 4.654 4.558 4.784 . 0 0 "[ . 1]" 1
48 1 10 VAL HA 1 14 LYS QG . . 6.000 4.358 4.096 5.000 . 0 0 "[ . 1]" 1
49 1 10 VAL HB 1 12 VAL H . . 5.000 4.806 4.756 4.851 . 0 0 "[ . 1]" 1
50 1 10 VAL MG1 1 11 HIS H . . 4.000 3.097 2.981 3.248 . 0 0 "[ . 1]" 1
51 1 10 VAL MG1 1 14 LYS QE . . 6.000 2.138 1.892 2.497 . 0 0 "[ . 1]" 1
52 1 10 VAL MG2 1 11 HIS H . . 5.000 4.031 3.944 4.097 . 0 0 "[ . 1]" 1
53 1 10 VAL MG2 1 14 LYS QE . . 6.000 3.890 3.577 4.121 . 0 0 "[ . 1]" 1
54 1 10 VAL O 1 14 LYS H . . 2.100 2.069 2.043 2.102 0.002 7 0 "[ . 1]" 1
55 1 10 VAL O 1 14 LYS N . . 3.100 2.996 2.982 3.022 . 0 0 "[ . 1]" 1
56 1 11 HIS H 1 11 HIS QB . . 3.600 2.520 2.497 2.586 . 0 0 "[ . 1]" 1
57 1 11 HIS H 1 11 HIS HE1 . . 5.000 4.990 4.915 5.011 0.011 8 0 "[ . 1]" 1
58 1 11 HIS H 1 12 VAL H . . 2.800 2.547 2.525 2.571 . 0 0 "[ . 1]" 1
59 1 11 HIS H 1 12 VAL HB . . 5.000 4.971 4.938 5.004 0.004 6 0 "[ . 1]" 1
60 1 11 HIS H 1 13 GLY H . . 5.000 4.672 4.637 4.713 . 0 0 "[ . 1]" 1
61 1 11 HIS HA 1 12 VAL H . . 3.500 3.552 3.545 3.559 0.059 5 0 "[ . 1]" 1
62 1 11 HIS HA 1 13 GLY H . . 5.000 5.147 5.133 5.156 0.156 5 0 "[ . 1]" 1
63 1 11 HIS HA 1 14 LYS H . . 4.000 3.661 3.644 3.682 . 0 0 "[ . 1]" 1
64 1 11 HIS HA 1 14 LYS QB . . 4.000 2.536 2.515 2.562 . 0 0 "[ . 1]" 1
65 1 11 HIS HA 1 14 LYS QD . . 4.000 2.953 2.660 3.092 . 0 0 "[ . 1]" 1
66 1 11 HIS HA 1 14 LYS QG . . 5.000 4.454 4.353 4.533 . 0 0 "[ . 1]" 1
67 1 11 HIS HA 1 15 THR H . . 4.000 4.137 4.132 4.144 0.144 10 0 "[ . 1]" 1
68 1 11 HIS QB 1 12 VAL H . . 4.000 2.895 2.868 2.930 . 0 0 "[ . 1]" 1
69 1 11 HIS QB 1 12 VAL HB . . 6.000 5.117 5.095 5.148 . 0 0 "[ . 1]" 1
70 1 11 HIS QB 1 13 GLY H . . 6.000 5.340 5.318 5.362 . 0 0 "[ . 1]" 1
71 1 11 HIS HD2 1 12 VAL H . . 5.000 4.990 4.930 5.006 0.006 8 0 "[ . 1]" 1
72 1 11 HIS O 1 15 THR H . . 2.100 2.132 2.121 2.146 0.046 10 0 "[ . 1]" 1
73 1 11 HIS O 1 15 THR N . . 3.100 2.921 2.915 2.927 . 0 0 "[ . 1]" 1
74 1 12 VAL H 1 13 GLY H . . 2.800 2.818 2.812 2.827 0.027 9 0 "[ . 1]" 1
75 1 12 VAL H 1 13 GLY QA . . 5.000 4.522 4.518 4.531 . 0 0 "[ . 1]" 1
76 1 12 VAL H 1 14 LYS H . . 5.000 3.850 3.827 3.867 . 0 0 "[ . 1]" 1
77 1 12 VAL H 1 14 LYS QB . . 6.000 4.603 4.557 4.630 . 0 0 "[ . 1]" 1
78 1 12 VAL HA 1 13 GLY H . . 3.500 3.640 3.639 3.641 0.141 6 0 "[ . 1]" 1
79 1 12 VAL HA 1 15 THR HB . . 3.000 2.361 2.343 2.384 . 0 0 "[ . 1]" 1
80 1 12 VAL HA 1 15 THR MG . . 4.000 2.823 2.809 2.842 . 0 0 "[ . 1]" 1
81 1 12 VAL HB 1 13 GLY H . . 3.000 2.102 2.094 2.109 . 0 0 "[ . 1]" 1
82 1 12 VAL HB 1 15 THR H . . 5.000 5.076 5.066 5.085 0.085 2 0 "[ . 1]" 1
83 1 12 VAL HB 1 16 ILE QG . . 6.000 5.417 5.411 5.427 . 0 0 "[ . 1]" 1
84 1 12 VAL MG1 1 13 GLY H . . 4.000 3.371 3.339 3.418 . 0 0 "[ . 1]" 1
85 1 12 VAL MG2 1 13 GLY H . . 4.000 3.468 3.442 3.501 . 0 0 "[ . 1]" 1
86 1 12 VAL O 1 16 ILE H . . 2.100 2.116 2.113 2.120 0.020 9 0 "[ . 1]" 1
87 1 12 VAL O 1 16 ILE N . . 3.100 3.015 3.013 3.018 . 0 0 "[ . 1]" 1
88 1 13 GLY H 1 14 LYS H . . 2.800 2.910 2.900 2.918 0.118 1 0 "[ . 1]" 1
89 1 13 GLY QA 1 14 LYS H . . 4.500 2.790 2.783 2.802 . 0 0 "[ . 1]" 1
90 1 13 GLY QA 1 16 ILE H . . 5.000 3.638 3.623 3.643 . 0 0 "[ . 1]" 1
91 1 13 GLY O 1 17 HIS H . . 2.100 2.150 2.145 2.163 0.063 10 0 "[ . 1]" 1
92 1 13 GLY O 1 17 HIS N . . 3.100 3.145 3.140 3.159 0.059 10 0 "[ . 1]" 1
93 1 14 LYS H 1 14 LYS QD . . 4.000 3.327 2.859 3.495 . 0 0 "[ . 1]" 1
94 1 14 LYS H 1 14 LYS QG . . 5.000 2.861 2.687 3.304 . 0 0 "[ . 1]" 1
95 1 14 LYS H 1 15 THR H . . 2.800 2.550 2.538 2.558 . 0 0 "[ . 1]" 1
96 1 14 LYS HA 1 15 THR H . . 4.000 3.576 3.571 3.578 . 0 0 "[ . 1]" 1
97 1 14 LYS HA 1 17 HIS QB . . 4.000 2.672 2.664 2.697 . 0 0 "[ . 1]" 1
98 1 14 LYS HA 1 18 ARG H . . 5.000 4.346 4.312 4.359 . 0 0 "[ . 1]" 1
99 1 14 LYS QB 1 15 THR H . . 5.000 2.873 2.855 2.889 . 0 0 "[ . 1]" 1
100 1 14 LYS QB 1 16 ILE H . . 6.000 5.184 5.170 5.206 . 0 0 "[ . 1]" 1
101 1 14 LYS O 1 18 ARG H . . 2.100 2.244 2.216 2.254 0.154 4 0 "[ . 1]" 1
102 1 14 LYS O 1 18 ARG N . . 3.100 2.776 2.767 2.782 . 0 0 "[ . 1]" 1
103 1 15 THR H 1 15 THR MG . . 4.000 3.010 2.998 3.022 . 0 0 "[ . 1]" 1
104 1 15 THR H 1 16 ILE H . . 2.800 2.905 2.894 2.915 0.115 1 0 "[ . 1]" 1
105 1 15 THR HA 1 16 ILE H . . 3.500 3.632 3.631 3.633 0.133 1 0 "[ . 1]" 1
106 1 15 THR HA 1 18 ARG QB . . 4.000 2.103 2.039 2.122 . 0 0 "[ . 1]" 1
107 1 15 THR HB 1 16 ILE H . . 4.000 3.262 3.249 3.275 . 0 0 "[ . 1]" 1
108 1 15 THR MG 1 16 ILE H . . 4.000 1.792 1.784 1.796 . 0 0 "[ . 1]" 1
109 1 15 THR MG 1 17 HIS H . . 5.000 4.280 4.276 4.285 . 0 0 "[ . 1]" 1
110 1 15 THR MG 1 18 ARG H . . 5.000 4.184 4.178 4.191 . 0 0 "[ . 1]" 1
111 1 15 THR O 1 19 LEU H . . 2.100 2.258 2.251 2.277 0.177 9 0 "[ . 1]" 1
112 1 15 THR O 1 19 LEU N . . 3.100 2.915 2.898 2.976 . 0 0 "[ . 1]" 1
113 1 16 ILE HA 1 17 HIS H . . 3.500 3.636 3.635 3.637 0.137 6 0 "[ . 1]" 1
114 1 16 ILE HA 1 19 LEU H . . 4.000 3.165 3.138 3.273 . 0 0 "[ . 1]" 1
115 1 16 ILE HB 1 17 HIS H . . 4.000 2.360 2.357 2.363 . 0 0 "[ . 1]" 1
116 1 16 ILE MD 1 17 HIS H . . 4.000 3.129 3.124 3.142 . 0 0 "[ . 1]" 1
117 1 16 ILE MG 1 17 HIS H . . 4.000 3.497 3.441 3.512 . 0 0 "[ . 1]" 1
118 1 16 ILE MG 1 17 HIS HA . . 5.000 3.779 3.632 3.831 . 0 0 "[ . 1]" 1
119 1 17 HIS H 1 17 HIS QB . . 3.600 2.461 2.404 2.478 . 0 0 "[ . 1]" 1
120 1 17 HIS H 1 17 HIS HE1 . . 5.000 5.086 5.081 5.098 0.098 10 0 "[ . 1]" 1
121 1 17 HIS H 1 18 ARG H . . 2.800 2.697 2.680 2.703 . 0 0 "[ . 1]" 1
122 1 17 HIS HA 1 18 ARG H . . 3.500 3.465 3.460 3.476 . 0 0 "[ . 1]" 1
123 1 17 HIS HA 1 20 VAL HB . . 3.000 1.958 1.951 1.974 . 0 0 "[ . 1]" 1
124 1 17 HIS HA 1 20 VAL MG2 . . 5.000 3.406 3.328 3.586 . 0 0 "[ . 1]" 1
125 1 17 HIS QB 1 18 ARG H . . 5.000 3.165 3.131 3.180 . 0 0 "[ . 1]" 1
126 1 17 HIS QB 1 20 VAL H . . 5.000 4.558 4.557 4.560 . 0 0 "[ . 1]" 1
127 1 17 HIS HD2 1 20 VAL H . . 5.000 5.149 5.146 5.153 0.153 1 0 "[ . 1]" 1
128 1 18 ARG H 1 19 LEU H . . 2.800 2.359 2.333 2.455 . 0 0 "[ . 1]" 1
129 1 18 ARG QB 1 19 LEU HA . . 5.000 4.095 4.070 4.181 . 0 0 "[ . 1]" 1
130 1 18 ARG QG 1 19 LEU HA . . 6.000 5.140 5.022 5.187 . 0 0 "[ . 1]" 1
131 1 19 LEU H 1 20 VAL H . . 2.800 2.132 2.089 2.290 . 0 0 "[ . 1]" 1
132 1 19 LEU HA 1 21 THR H . . 4.000 4.089 4.084 4.094 0.094 9 0 "[ . 1]" 1
133 1 19 LEU HA 1 22 GLY H . . 4.000 3.465 3.299 4.059 0.059 10 0 "[ . 1]" 1
134 1 19 LEU QB 1 20 VAL H . . 4.000 3.621 3.572 3.802 . 0 0 "[ . 1]" 1
135 1 20 VAL H 1 21 THR H . . 2.800 2.980 2.936 3.136 0.336 9 0 "[ . 1]" 1
136 1 20 VAL HA 1 21 THR H . . 3.500 3.638 3.636 3.641 0.141 9 0 "[ . 1]" 1
137 1 20 VAL HB 1 21 THR H . . 3.500 3.854 3.845 3.857 0.357 2 0 "[ . 1]" 1
138 1 20 VAL MG1 1 21 THR H . . 4.000 1.809 1.804 1.822 . 0 0 "[ . 1]" 1
139 1 20 VAL MG1 1 22 GLY H . . 5.000 3.600 2.698 3.845 . 0 0 "[ . 1]" 1
140 1 20 VAL MG2 1 21 THR H . . 4.000 3.154 2.705 3.294 . 0 0 "[ . 1]" 1
141 1 20 VAL MG2 1 22 GLY H . . 5.000 4.291 4.122 4.374 . 0 0 "[ . 1]" 1
142 1 21 THR H 1 21 THR MG . . 4.000 2.992 2.312 3.392 . 0 0 "[ . 1]" 1
143 1 21 THR H 1 22 GLY H . . 2.800 2.560 1.769 2.778 . 0 0 "[ . 1]" 1
144 1 21 THR H 1 22 GLY QA . . 5.000 4.361 3.822 4.540 . 0 0 "[ . 1]" 1
145 1 21 THR HA 1 22 GLY H . . 3.500 3.373 3.259 3.568 0.068 10 0 "[ . 1]" 1
146 1 21 THR HB 1 22 GLY H . . 4.000 3.960 3.819 4.032 0.032 5 0 "[ . 1]" 1
stop_
save_
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