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 |
|
|
628443 |
5xo4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xo4
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 134
_Distance_constraint_stats_list.Viol_count 1108
_Distance_constraint_stats_list.Viol_total 2899.992
_Distance_constraint_stats_list.Viol_max 0.681
_Distance_constraint_stats_list.Viol_rms 0.0972
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0541
_Distance_constraint_stats_list.Viol_average_violations_only 0.1309
_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 SER 3.267 0.130 20 0 "[ . 1 . 2]"
1 3 LYS 3.305 0.124 19 0 "[ . 1 . 2]"
1 4 LYS 7.892 0.182 6 0 "[ . 1 . 2]"
1 5 PRO 4.351 0.182 6 0 "[ . 1 . 2]"
1 6 VAL 16.642 0.598 13 20 [**-*********+*******]
1 7 PRO 12.777 0.598 13 20 [**-*********+*******]
1 8 ILE 4.738 0.180 4 0 "[ . 1 . 2]"
1 9 ILE 10.136 0.249 4 0 "[ . 1 . 2]"
1 10 TYR 24.650 0.409 12 0 "[ . 1 . 2]"
1 11 CYS 8.630 0.246 8 0 "[ . 1 . 2]"
1 12 ASN 16.597 0.342 8 0 "[ . 1 . 2]"
1 13 ARG 10.222 0.267 7 0 "[ . 1 . 2]"
1 14 ARG 24.812 0.681 20 12 "[** -.* * ** * ** *+]"
1 15 THR 21.640 0.311 7 0 "[ . 1 . 2]"
1 16 GLY 22.454 0.681 20 12 "[** -.* * ** * ** *+]"
1 17 LYS 4.993 0.178 7 0 "[ . 1 . 2]"
1 18 CYS 3.111 0.235 6 0 "[ . 1 . 2]"
1 19 GLN 7.929 0.322 6 0 "[ . 1 . 2]"
1 20 ARG 5.756 0.193 15 0 "[ . 1 . 2]"
1 21 MET 3.468 0.239 16 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 2 SER H 1 2 SER HA . . 2.800 2.912 2.906 2.930 0.130 20 0 "[ . 1 . 2]" 1
2 1 2 SER H 1 2 SER QB . . 2.900 2.390 2.192 2.830 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER HA 1 3 LYS H . . 3.500 3.551 3.548 3.555 0.055 9 0 "[ . 1 . 2]" 1
4 1 3 LYS H 1 3 LYS HA . . 2.800 2.914 2.913 2.924 0.124 19 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 3 LYS QB . . 2.900 2.557 2.204 2.780 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 3 LYS QE . . 4.000 3.280 2.090 3.876 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS QG . . 3.300 2.536 1.951 3.271 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS HA 1 4 LYS H . . 2.500 2.264 2.147 2.494 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS H 1 4 LYS HA . . 2.800 2.915 2.906 2.937 0.137 6 0 "[ . 1 . 2]" 1
10 1 4 LYS H 1 4 LYS QB . . 2.900 2.894 2.725 3.003 0.103 16 0 "[ . 1 . 2]" 1
11 1 4 LYS H 1 4 LYS QE . . 4.000 3.788 3.212 4.053 0.053 6 0 "[ . 1 . 2]" 1
12 1 4 LYS H 1 4 LYS QG . . 3.300 2.960 2.541 3.341 0.041 8 0 "[ . 1 . 2]" 1
13 1 4 LYS H 1 5 PRO QD . . 4.000 4.136 4.077 4.182 0.182 6 0 "[ . 1 . 2]" 1
14 1 4 LYS H 1 6 VAL QG . . 4.400 4.485 4.401 4.500 0.100 7 0 "[ . 1 . 2]" 1
15 1 5 PRO HA 1 5 PRO QD . . 3.300 3.381 3.381 3.382 0.082 14 0 "[ . 1 . 2]" 1
16 1 5 PRO QB 1 5 PRO QD . . 3.400 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
17 1 6 VAL H 1 6 VAL HA . . 2.900 2.903 2.899 2.904 0.004 9 0 "[ . 1 . 2]" 1
18 1 6 VAL H 1 6 VAL HB . . 2.800 2.986 2.949 3.283 0.483 11 0 "[ . 1 . 2]" 1
19 1 6 VAL H 1 6 VAL QG . . 3.000 2.880 2.356 2.949 . 0 0 "[ . 1 . 2]" 1
20 1 6 VAL H 1 7 PRO QD . . 3.000 3.558 3.551 3.598 0.598 13 20 [**-*********+*******] 1
21 1 6 VAL QG 1 7 PRO QD . . 3.300 2.664 2.552 2.730 . 0 0 "[ . 1 . 2]" 1
22 1 7 PRO HA 1 7 PRO QD . . 3.300 3.381 3.381 3.382 0.082 10 0 "[ . 1 . 2]" 1
23 1 7 PRO QB 1 7 PRO QD . . 3.400 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
24 1 8 ILE H 1 8 ILE HA . . 2.800 2.880 2.812 2.946 0.146 16 0 "[ . 1 . 2]" 1
25 1 8 ILE H 1 8 ILE HB . . 2.800 2.498 2.410 2.706 . 0 0 "[ . 1 . 2]" 1
26 1 8 ILE H 1 8 ILE MD . . 3.300 2.866 2.002 3.317 0.017 4 0 "[ . 1 . 2]" 1
27 1 8 ILE H 1 8 ILE QG . . 3.100 2.576 1.922 3.121 0.021 16 0 "[ . 1 . 2]" 1
28 1 8 ILE H 1 8 ILE MG . . 3.600 3.754 3.735 3.780 0.180 4 0 "[ . 1 . 2]" 1
29 1 8 ILE H 1 21 MET HA . . 5.100 4.824 4.140 4.965 . 0 0 "[ . 1 . 2]" 1
30 1 8 ILE HA 1 9 ILE H . . 2.500 2.164 2.147 2.277 . 0 0 "[ . 1 . 2]" 1
31 1 9 ILE H 1 9 ILE HA . . 2.800 2.870 2.861 2.880 0.080 19 0 "[ . 1 . 2]" 1
32 1 9 ILE H 1 9 ILE HB . . 3.400 3.617 3.601 3.628 0.228 19 0 "[ . 1 . 2]" 1
33 1 9 ILE H 1 9 ILE MD . . 3.100 3.014 1.866 3.349 0.249 4 0 "[ . 1 . 2]" 1
34 1 9 ILE H 1 9 ILE QG . . 3.200 2.165 1.751 3.324 0.124 9 0 "[ . 1 . 2]" 1
35 1 9 ILE H 1 9 ILE MG . . 3.600 2.355 1.878 2.606 . 0 0 "[ . 1 . 2]" 1
36 1 9 ILE H 1 20 ARG HA . . 4.400 4.361 4.292 4.456 0.056 10 0 "[ . 1 . 2]" 1
37 1 9 ILE HA 1 10 TYR H . . 2.500 2.224 2.195 2.269 . 0 0 "[ . 1 . 2]" 1
38 1 9 ILE MD 1 11 CYS H . . 3.900 3.246 2.769 4.079 0.179 18 0 "[ . 1 . 2]" 1
39 1 9 ILE MD 1 20 ARG HE . . 5.000 4.679 3.909 4.905 . 0 0 "[ . 1 . 2]" 1
40 1 10 TYR H 1 10 TYR HA . . 2.800 2.941 2.936 2.948 0.148 16 0 "[ . 1 . 2]" 1
41 1 10 TYR H 1 10 TYR QB . . 3.000 2.410 2.379 2.491 . 0 0 "[ . 1 . 2]" 1
42 1 10 TYR H 1 10 TYR QD . . 3.900 4.269 4.239 4.309 0.409 12 0 "[ . 1 . 2]" 1
43 1 10 TYR HA 1 10 TYR QD . . 2.900 1.964 1.934 2.011 . 0 0 "[ . 1 . 2]" 1
44 1 10 TYR HA 1 10 TYR QE . . 4.100 4.323 4.255 4.369 0.269 17 0 "[ . 1 . 2]" 1
45 1 10 TYR HA 1 11 CYS H . . 2.500 2.209 2.154 2.362 . 0 0 "[ . 1 . 2]" 1
46 1 10 TYR HA 1 19 GLN H . . 4.400 4.558 4.461 4.722 0.322 6 0 "[ . 1 . 2]" 1
47 1 10 TYR QB 1 10 TYR QD . . 2.700 2.269 2.247 2.335 . 0 0 "[ . 1 . 2]" 1
48 1 10 TYR QB 1 10 TYR QE . . 3.900 3.977 3.973 3.988 0.088 14 0 "[ . 1 . 2]" 1
49 1 10 TYR QB 1 11 CYS H . . 3.800 3.980 3.926 4.046 0.246 8 0 "[ . 1 . 2]" 1
50 1 10 TYR QD 1 11 CYS H . . 4.000 2.765 2.443 3.112 . 0 0 "[ . 1 . 2]" 1
51 1 10 TYR QD 1 19 GLN QB . . 4.800 4.477 3.592 4.860 0.060 10 0 "[ . 1 . 2]" 1
52 1 10 TYR QD 1 19 GLN QG . . 4.400 3.514 2.951 4.451 0.051 17 0 "[ . 1 . 2]" 1
53 1 10 TYR QD 1 21 MET QG . . 4.400 4.400 4.098 4.489 0.089 10 0 "[ . 1 . 2]" 1
54 1 10 TYR QE 1 12 ASN HA . . 3.800 3.825 3.812 3.871 0.071 8 0 "[ . 1 . 2]" 1
55 1 10 TYR QE 1 12 ASN QB . . 4.100 3.629 2.975 3.959 . 0 0 "[ . 1 . 2]" 1
56 1 11 CYS H 1 11 CYS HA . . 2.900 2.933 2.913 2.948 0.048 16 0 "[ . 1 . 2]" 1
57 1 11 CYS H 1 11 CYS QB . . 2.700 2.422 2.269 2.724 0.024 17 0 "[ . 1 . 2]" 1
58 1 11 CYS H 1 18 CYS HA . . 4.400 4.435 4.136 4.635 0.235 6 0 "[ . 1 . 2]" 1
59 1 11 CYS HA 1 12 ASN H . . 2.700 2.172 2.152 2.185 . 0 0 "[ . 1 . 2]" 1
60 1 11 CYS HA 1 19 GLN H . . 3.800 2.904 2.367 3.368 . 0 0 "[ . 1 . 2]" 1
61 1 11 CYS QB 1 19 GLN H . . 4.000 4.115 4.028 4.232 0.232 9 0 "[ . 1 . 2]" 1
62 1 12 ASN H 1 12 ASN HA . . 2.800 2.915 2.895 2.931 0.131 4 0 "[ . 1 . 2]" 1
63 1 12 ASN H 1 12 ASN QB . . 2.700 2.260 2.216 2.323 . 0 0 "[ . 1 . 2]" 1
64 1 12 ASN H 1 12 ASN QD . . 3.600 3.871 3.765 3.942 0.342 8 0 "[ . 1 . 2]" 1
65 1 12 ASN H 1 18 CYS HA . . 3.800 2.538 2.059 3.227 . 0 0 "[ . 1 . 2]" 1
66 1 12 ASN H 1 18 CYS QB . . 4.100 4.040 3.816 4.234 0.134 17 0 "[ . 1 . 2]" 1
67 1 12 ASN HA 1 12 ASN QD . . 3.700 1.846 1.793 1.912 . 0 0 "[ . 1 . 2]" 1
68 1 12 ASN HA 1 13 ARG H . . 2.500 2.332 2.215 2.522 0.022 15 0 "[ . 1 . 2]" 1
69 1 12 ASN HA 1 14 ARG H . . 3.900 3.193 3.073 3.378 . 0 0 "[ . 1 . 2]" 1
70 1 12 ASN QB 1 13 ARG H . . 3.800 3.970 3.926 3.990 0.190 6 0 "[ . 1 . 2]" 1
71 1 12 ASN QB 1 15 THR H . . 3.300 2.834 2.504 3.243 . 0 0 "[ . 1 . 2]" 1
72 1 12 ASN QB 1 16 GLY H . . 4.700 4.045 3.641 4.346 . 0 0 "[ . 1 . 2]" 1
73 1 12 ASN QB 1 17 LYS H . . 3.600 3.152 2.687 3.618 0.018 9 0 "[ . 1 . 2]" 1
74 1 12 ASN QD 1 14 ARG QB . . 4.100 4.322 4.243 4.417 0.317 9 0 "[ . 1 . 2]" 1
75 1 12 ASN QD 1 15 THR MG . . 4.400 3.797 3.376 4.052 . 0 0 "[ . 1 . 2]" 1
76 1 13 ARG H 1 13 ARG HA . . 3.000 2.797 2.790 2.808 . 0 0 "[ . 1 . 2]" 1
77 1 13 ARG H 1 13 ARG QB . . 2.800 2.484 2.293 2.640 . 0 0 "[ . 1 . 2]" 1
78 1 13 ARG H 1 13 ARG QD . . 3.200 3.185 2.988 3.429 0.229 7 0 "[ . 1 . 2]" 1
79 1 13 ARG H 1 13 ARG QG . . 2.900 2.149 1.939 2.903 0.003 7 0 "[ . 1 . 2]" 1
80 1 13 ARG H 1 14 ARG H . . 3.400 2.661 2.629 2.679 . 0 0 "[ . 1 . 2]" 1
81 1 13 ARG H 1 15 THR H . . 4.400 4.574 4.494 4.632 0.232 3 0 "[ . 1 . 2]" 1
82 1 13 ARG HA 1 13 ARG HE . . 3.300 2.947 2.400 3.567 0.267 7 0 "[ . 1 . 2]" 1
83 1 13 ARG HA 1 14 ARG H . . 3.300 3.430 3.400 3.471 0.171 4 0 "[ . 1 . 2]" 1
84 1 13 ARG QB 1 13 ARG HE . . 3.300 2.323 1.935 2.772 . 0 0 "[ . 1 . 2]" 1
85 1 13 ARG HE 1 13 ARG QG . . 3.500 2.884 2.427 3.319 . 0 0 "[ . 1 . 2]" 1
86 1 14 ARG H 1 14 ARG HA . . 2.800 2.831 2.780 2.866 0.066 8 0 "[ . 1 . 2]" 1
87 1 14 ARG H 1 14 ARG QB . . 3.200 2.794 2.539 2.942 . 0 0 "[ . 1 . 2]" 1
88 1 14 ARG H 1 14 ARG QD . . 3.800 2.811 1.831 3.900 0.100 20 0 "[ . 1 . 2]" 1
89 1 14 ARG H 1 14 ARG QG . . 3.500 1.824 1.636 2.049 . 0 0 "[ . 1 . 2]" 1
90 1 14 ARG H 1 15 THR H . . 3.300 2.650 2.545 2.803 . 0 0 "[ . 1 . 2]" 1
91 1 14 ARG H 1 15 THR MG . . 3.900 4.002 3.935 4.057 0.157 7 0 "[ . 1 . 2]" 1
92 1 14 ARG HA 1 14 ARG HE . . 3.300 3.008 2.667 3.461 0.161 14 0 "[ . 1 . 2]" 1
93 1 14 ARG HA 1 15 THR H . . 3.400 3.548 3.536 3.556 0.156 17 0 "[ . 1 . 2]" 1
94 1 14 ARG QB 1 14 ARG HE . . 3.300 2.159 1.894 2.933 . 0 0 "[ . 1 . 2]" 1
95 1 14 ARG QB 1 15 THR H . . 3.500 3.109 2.805 3.368 . 0 0 "[ . 1 . 2]" 1
96 1 14 ARG QB 1 16 GLY H . . 4.100 4.623 4.489 4.781 0.681 20 12 "[** -.* * ** * ** *+]" 1
97 1 14 ARG HE 1 14 ARG QG . . 3.500 2.847 2.696 3.287 . 0 0 "[ . 1 . 2]" 1
98 1 14 ARG QG 1 15 THR H . . 4.000 2.006 1.902 2.381 . 0 0 "[ . 1 . 2]" 1
99 1 14 ARG QG 1 16 GLY H . . 4.000 4.041 3.959 4.224 0.224 17 0 "[ . 1 . 2]" 1
100 1 15 THR H 1 15 THR HA . . 2.800 2.933 2.916 2.944 0.144 20 0 "[ . 1 . 2]" 1
101 1 15 THR H 1 15 THR MG . . 2.700 2.066 1.863 2.188 . 0 0 "[ . 1 . 2]" 1
102 1 15 THR H 1 16 GLY H . . 3.000 2.451 2.326 2.556 . 0 0 "[ . 1 . 2]" 1
103 1 15 THR H 1 16 GLY QA . . 4.000 4.236 4.138 4.311 0.311 7 0 "[ . 1 . 2]" 1
104 1 15 THR HA 1 16 GLY H . . 2.900 3.143 3.117 3.173 0.273 17 0 "[ . 1 . 2]" 1
105 1 15 THR MG 1 16 GLY H . . 4.000 3.756 3.037 4.097 0.097 9 0 "[ . 1 . 2]" 1
106 1 16 GLY H 1 16 GLY QA . . 2.800 2.192 2.189 2.204 . 0 0 "[ . 1 . 2]" 1
107 1 16 GLY QA 1 17 LYS H . . 2.500 2.507 2.372 2.578 0.078 7 0 "[ . 1 . 2]" 1
108 1 17 LYS H 1 17 LYS HA . . 2.700 2.870 2.844 2.878 0.178 7 0 "[ . 1 . 2]" 1
109 1 17 LYS H 1 17 LYS QB . . 3.200 2.861 2.794 3.191 . 0 0 "[ . 1 . 2]" 1
110 1 17 LYS H 1 17 LYS QG . . 3.600 3.504 2.726 3.650 0.050 6 0 "[ . 1 . 2]" 1
111 1 17 LYS H 1 18 CYS H . . 4.200 4.005 3.717 4.335 0.135 15 0 "[ . 1 . 2]" 1
112 1 17 LYS HA 1 18 CYS H . . 2.500 2.172 2.140 2.320 . 0 0 "[ . 1 . 2]" 1
113 1 17 LYS QB 1 18 CYS H . . 3.600 3.320 2.645 3.642 0.042 6 0 "[ . 1 . 2]" 1
114 1 17 LYS QG 1 18 CYS H . . 4.000 3.815 3.010 4.054 0.054 6 0 "[ . 1 . 2]" 1
115 1 18 CYS H 1 18 CYS HA . . 2.900 2.939 2.905 2.948 0.048 10 0 "[ . 1 . 2]" 1
116 1 18 CYS H 1 18 CYS QB . . 2.800 2.595 2.344 2.765 . 0 0 "[ . 1 . 2]" 1
117 1 18 CYS HA 1 19 GLN H . . 2.500 2.291 2.183 2.424 . 0 0 "[ . 1 . 2]" 1
118 1 19 GLN H 1 19 GLN HA . . 2.900 2.901 2.873 2.935 0.035 14 0 "[ . 1 . 2]" 1
119 1 19 GLN H 1 19 GLN QB . . 3.200 2.998 2.570 3.299 0.099 18 0 "[ . 1 . 2]" 1
120 1 19 GLN H 1 19 GLN QG . . 3.800 2.862 2.314 3.658 . 0 0 "[ . 1 . 2]" 1
121 1 19 GLN HA 1 19 GLN QE . . 3.400 3.440 3.052 3.625 0.225 10 0 "[ . 1 . 2]" 1
122 1 19 GLN HA 1 20 ARG H . . 2.600 2.496 2.430 2.613 0.013 10 0 "[ . 1 . 2]" 1
123 1 19 GLN QG 1 20 ARG H . . 3.900 3.605 2.978 3.985 0.085 18 0 "[ . 1 . 2]" 1
124 1 20 ARG H 1 20 ARG HA . . 2.800 2.940 2.898 2.948 0.148 4 0 "[ . 1 . 2]" 1
125 1 20 ARG H 1 20 ARG QB . . 3.000 2.888 2.324 3.143 0.143 16 0 "[ . 1 . 2]" 1
126 1 20 ARG H 1 20 ARG QD . . 3.500 3.097 2.475 3.693 0.193 15 0 "[ . 1 . 2]" 1
127 1 20 ARG H 1 20 ARG QG . . 3.300 2.171 1.833 3.445 0.145 18 0 "[ . 1 . 2]" 1
128 1 20 ARG HA 1 20 ARG HE . . 3.400 3.202 2.177 3.521 0.121 17 0 "[ . 1 . 2]" 1
129 1 20 ARG HA 1 21 MET H . . 2.500 2.225 2.145 2.567 0.067 10 0 "[ . 1 . 2]" 1
130 1 20 ARG QB 1 20 ARG HE . . 3.300 2.540 1.954 3.379 0.079 15 0 "[ . 1 . 2]" 1
131 1 20 ARG HE 1 20 ARG QG . . 3.500 2.975 2.166 3.293 . 0 0 "[ . 1 . 2]" 1
132 1 21 MET H 1 21 MET HA . . 2.700 2.747 2.289 2.939 0.239 16 0 "[ . 1 . 2]" 1
133 1 21 MET H 1 21 MET QB . . 3.300 3.178 2.718 3.369 0.069 14 0 "[ . 1 . 2]" 1
134 1 21 MET H 1 21 MET QG . . 3.600 2.804 2.179 3.547 . 0 0 "[ . 1 . 2]" 1
stop_
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