NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377376 |
1g89   |
5938 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g89
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 152
_Distance_constraint_stats_list.Viol_count 697
_Distance_constraint_stats_list.Viol_total 1043.518
_Distance_constraint_stats_list.Viol_max 0.764
_Distance_constraint_stats_list.Viol_rms 0.0650
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0268
_Distance_constraint_stats_list.Viol_average_violations_only 0.0936
_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 5.043 0.709 2 4 "[ + .* 1 -*. ]"
1 2 LEU 6.071 0.764 8 4 "[ .* + 1 -*. ]"
1 3 PRO 0.285 0.056 14 0 "[ . 1 . ]"
1 4 TRP 4.684 0.764 8 2 "[ . + 1 - . ]"
1 5 LYS 5.658 0.300 12 0 "[ . 1 . ]"
1 6 TRP 20.077 0.300 12 0 "[ . 1 . ]"
1 7 PRO 5.967 0.212 3 0 "[ . 1 . ]"
1 8 TRP 10.510 0.222 13 0 "[ . 1 . ]"
1 9 TRP 8.238 0.188 10 0 "[ . 1 . ]"
1 10 PRO 1.740 0.116 5 0 "[ . 1 . ]"
1 11 TRP 14.831 0.403 11 0 "[ . 1 . ]"
1 12 ARG 6.612 0.403 11 0 "[ . 1 . ]"
1 13 ARG 0.929 0.428 9 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 1 ILE HA 1 1 ILE HB 2.400 . 2.900 2.707 2.458 3.015 0.115 15 0 "[ . 1 . ]" 1
2 1 1 ILE HA 1 1 ILE MD 4.000 2.600 5.500 3.641 1.891 4.141 0.709 2 3 "[ + . 1 -*. ]" 1
3 1 1 ILE HA 1 1 ILE MG 2.700 . 3.500 2.177 2.031 2.320 . 0 0 "[ . 1 . ]" 1
4 1 1 ILE HA 1 2 LEU H 2.500 . 3.000 2.514 2.199 3.109 0.109 15 0 "[ . 1 . ]" 1
5 1 1 ILE HB 1 2 LEU H 3.100 2.500 3.700 2.828 2.493 3.757 0.057 15 0 "[ . 1 . ]" 1
6 1 1 ILE HB 1 2 LEU HG 2.400 . 2.900 2.856 2.563 2.940 0.040 10 0 "[ . 1 . ]" 1
7 1 1 ILE MG 1 2 LEU H 3.900 2.500 5.300 3.257 1.814 4.106 0.686 6 3 "[ .+ 1 -*. ]" 1
8 1 2 LEU H 1 2 LEU HA 2.600 2.100 3.100 2.647 2.362 2.996 . 0 0 "[ . 1 . ]" 1
9 1 2 LEU H 1 2 LEU HB2 3.300 2.200 4.400 3.506 2.753 3.923 . 0 0 "[ . 1 . ]" 1
10 1 2 LEU H 1 2 LEU HB3 3.300 2.200 4.400 2.882 2.249 4.070 . 0 0 "[ . 1 . ]" 1
11 1 2 LEU H 1 2 LEU MD1 4.200 2.600 5.700 4.008 3.869 4.258 . 0 0 "[ . 1 . ]" 1
12 1 2 LEU H 1 2 LEU HG 3.100 2.500 3.700 2.574 2.473 3.276 0.027 10 0 "[ . 1 . ]" 1
13 1 2 LEU HA 1 2 LEU HB2 2.500 . 3.100 2.650 2.423 3.037 . 0 0 "[ . 1 . ]" 1
14 1 2 LEU HA 1 2 LEU MD1 3.500 2.100 5.000 3.760 3.465 4.135 . 0 0 "[ . 1 . ]" 1
15 1 2 LEU HA 1 2 LEU MD2 3.500 2.100 5.000 3.314 1.893 4.102 0.207 15 0 "[ . 1 . ]" 1
16 1 2 LEU HA 1 3 PRO HD2 2.300 . 2.900 2.137 1.973 2.322 . 0 0 "[ . 1 . ]" 1
17 1 2 LEU HA 1 3 PRO HD3 2.300 . 2.900 2.415 2.160 2.926 0.026 14 0 "[ . 1 . ]" 1
18 1 2 LEU HB2 1 3 PRO HD2 4.800 2.400 7.100 3.619 2.460 4.870 . 0 0 "[ . 1 . ]" 1
19 1 2 LEU HB3 1 2 LEU MD1 2.800 . 3.800 2.778 2.190 3.123 . 0 0 "[ . 1 . ]" 1
20 1 2 LEU HB3 1 2 LEU MD2 2.800 . 3.800 2.145 1.879 2.346 0.021 7 0 "[ . 1 . ]" 1
21 1 2 LEU MD1 1 4 TRP HE1 5.600 2.600 8.600 6.809 6.374 7.089 . 0 0 "[ . 1 . ]" 1
22 1 2 LEU MD1 1 4 TRP HE3 6.000 2.900 9.100 3.930 2.136 6.681 0.764 8 2 "[ . + 1 - . ]" 1
23 1 2 LEU MD1 1 4 TRP HH2 6.300 3.000 9.600 4.833 3.141 5.756 . 0 0 "[ . 1 . ]" 1
24 1 2 LEU MD1 1 4 TRP HZ2 5.100 2.200 7.900 5.900 4.904 6.600 . 0 0 "[ . 1 . ]" 1
25 1 2 LEU MD2 1 3 PRO HD2 5.100 2.100 8.100 4.544 2.695 5.527 . 0 0 "[ . 1 . ]" 1
26 1 2 LEU MD2 1 3 PRO HD3 5.100 2.100 8.100 5.073 3.703 5.826 . 0 0 "[ . 1 . ]" 1
27 1 3 PRO HA 1 3 PRO HB2 2.500 . 3.000 2.737 2.735 2.740 . 0 0 "[ . 1 . ]" 1
28 1 3 PRO HA 1 3 PRO HB3 2.500 . 3.000 2.314 2.312 2.316 . 0 0 "[ . 1 . ]" 1
29 1 3 PRO HA 1 4 TRP H 2.400 . 2.900 2.637 2.495 2.731 . 0 0 "[ . 1 . ]" 1
30 1 3 PRO HB2 1 4 TRP H 3.000 2.100 3.800 2.261 2.083 2.534 0.017 13 0 "[ . 1 . ]" 1
31 1 3 PRO HB3 1 4 TRP H 3.000 2.100 3.800 3.353 3.284 3.459 . 0 0 "[ . 1 . ]" 1
32 1 3 PRO HD2 1 3 PRO HG2 2.500 . 3.100 2.289 2.284 2.298 . 0 0 "[ . 1 . ]" 1
33 1 3 PRO HD2 1 3 PRO HG3 2.500 . 3.100 2.731 2.716 2.742 . 0 0 "[ . 1 . ]" 1
34 1 3 PRO HD3 1 3 PRO HG2 2.500 . 3.100 2.970 2.964 2.977 . 0 0 "[ . 1 . ]" 1
35 1 3 PRO HD3 1 3 PRO HG3 2.500 . 3.100 2.286 2.281 2.292 . 0 0 "[ . 1 . ]" 1
36 1 3 PRO HD3 1 4 TRP H 4.000 2.500 5.500 5.499 5.450 5.556 0.056 14 0 "[ . 1 . ]" 1
37 1 4 TRP H 1 4 TRP HA 2.500 . 3.100 2.965 2.874 3.002 . 0 0 "[ . 1 . ]" 1
38 1 4 TRP H 1 4 TRP QB 2.800 . 3.800 3.067 2.762 3.272 . 0 0 "[ . 1 . ]" 1
39 1 4 TRP H 1 5 LYS H 2.400 . 2.900 2.667 2.173 2.925 0.025 11 0 "[ . 1 . ]" 1
40 1 4 TRP HA 1 4 TRP QB 2.200 . 2.700 2.227 2.162 2.400 . 0 0 "[ . 1 . ]" 1
41 1 4 TRP HA 1 4 TRP HD1 3.400 2.300 4.500 4.377 4.081 4.573 0.073 11 0 "[ . 1 . ]" 1
42 1 4 TRP HA 1 4 TRP HE3 2.900 2.100 3.700 3.597 2.995 3.814 0.114 5 0 "[ . 1 . ]" 1
43 1 4 TRP HA 1 5 LYS H 2.200 . 2.700 2.717 2.574 2.825 0.125 6 0 "[ . 1 . ]" 1
44 1 4 TRP QB 1 4 TRP HD1 2.800 . 3.800 2.628 2.551 2.733 . 0 0 "[ . 1 . ]" 1
45 1 4 TRP QB 1 4 TRP HE3 2.700 . 3.700 2.563 2.475 2.658 . 0 0 "[ . 1 . ]" 1
46 1 4 TRP QB 1 5 LYS H 3.000 . 4.200 3.911 3.833 3.976 . 0 0 "[ . 1 . ]" 1
47 1 4 TRP HD1 1 5 LYS QD 3.800 2.600 5.000 4.330 3.698 4.534 . 0 0 "[ . 1 . ]" 1
48 1 4 TRP HD1 1 5 LYS QG 4.000 2.800 5.200 4.130 3.412 4.375 . 0 0 "[ . 1 . ]" 1
49 1 5 LYS H 1 5 LYS HA 2.500 . 3.000 2.989 2.961 2.995 . 0 0 "[ . 1 . ]" 1
50 1 5 LYS H 1 5 LYS HB2 2.600 . 3.400 2.356 2.270 2.427 . 0 0 "[ . 1 . ]" 1
51 1 5 LYS H 1 5 LYS HB3 2.600 . 3.400 3.422 3.356 3.536 0.136 12 0 "[ . 1 . ]" 1
52 1 5 LYS H 1 5 LYS QG 3.200 2.100 4.200 3.619 2.549 3.796 . 0 0 "[ . 1 . ]" 1
53 1 5 LYS H 1 6 TRP H 2.700 . 3.400 2.121 2.032 2.199 . 0 0 "[ . 1 . ]" 1
54 1 5 LYS HA 1 5 LYS HB3 2.500 . 3.100 2.750 2.506 2.813 . 0 0 "[ . 1 . ]" 1
55 1 5 LYS HA 1 5 LYS QG 2.900 . 3.800 2.254 1.934 2.965 0.066 4 0 "[ . 1 . ]" 1
56 1 5 LYS HA 1 6 TRP H 2.400 . 3.000 3.144 3.095 3.300 0.300 12 0 "[ . 1 . ]" 1
57 1 5 LYS HB2 1 6 TRP H 3.100 2.300 3.900 3.820 3.250 3.904 0.004 6 0 "[ . 1 . ]" 1
58 1 5 LYS HB3 1 6 TRP H 3.100 2.300 3.900 4.027 3.963 4.078 0.178 15 0 "[ . 1 . ]" 1
59 1 6 TRP H 1 6 TRP HA 2.600 2.100 3.100 2.820 2.730 2.874 . 0 0 "[ . 1 . ]" 1
60 1 6 TRP H 1 6 TRP HB2 2.600 . 3.200 2.443 2.420 2.502 . 0 0 "[ . 1 . ]" 1
61 1 6 TRP H 1 6 TRP HB3 2.600 . 3.200 2.285 2.260 2.331 . 0 0 "[ . 1 . ]" 1
62 1 6 TRP H 1 6 TRP HD1 3.400 2.400 4.400 4.578 4.545 4.615 0.215 6 0 "[ . 1 . ]" 1
63 1 6 TRP H 1 6 TRP HE3 3.500 2.500 4.500 4.642 4.620 4.698 0.198 13 0 "[ . 1 . ]" 1
64 1 6 TRP HA 1 6 TRP HD1 3.000 . 4.000 3.996 3.980 4.027 0.027 6 0 "[ . 1 . ]" 1
65 1 6 TRP HA 1 6 TRP HE3 2.500 . 3.200 3.250 3.195 3.294 0.094 15 0 "[ . 1 . ]" 1
66 1 6 TRP HA 1 7 PRO HD2 2.400 . 2.900 2.849 2.816 2.864 . 0 0 "[ . 1 . ]" 1
67 1 6 TRP HA 1 7 PRO HD3 2.400 . 2.900 1.833 1.803 1.856 . 0 0 "[ . 1 . ]" 1
68 1 6 TRP HB2 1 6 TRP HD1 2.900 2.200 3.600 3.763 3.760 3.770 0.170 13 0 "[ . 1 . ]" 1
69 1 6 TRP HB2 1 6 TRP HE3 2.800 . 3.800 2.419 2.413 2.428 . 0 0 "[ . 1 . ]" 1
70 1 6 TRP HB3 1 6 TRP HD1 2.900 2.200 3.600 2.632 2.624 2.638 . 0 0 "[ . 1 . ]" 1
71 1 6 TRP HB3 1 6 TRP HE3 2.800 . 3.800 3.966 3.960 3.973 0.173 7 0 "[ . 1 . ]" 1
72 1 6 TRP HD1 1 7 PRO HA 3.000 2.200 3.800 4.000 3.979 4.012 0.212 3 0 "[ . 1 . ]" 1
73 1 6 TRP HD1 1 7 PRO HD2 3.600 2.200 5.000 3.285 3.212 3.639 . 0 0 "[ . 1 . ]" 1
74 1 6 TRP HD1 1 9 TRP H 7.500 5.000 10.000 4.971 4.940 5.038 0.060 12 0 "[ . 1 . ]" 1
75 1 6 TRP HE1 1 9 TRP H 7.500 5.000 10.000 5.528 5.115 5.669 . 0 0 "[ . 1 . ]" 1
76 1 6 TRP HE3 1 7 PRO HD2 3.000 2.200 3.800 3.804 3.654 3.841 0.041 13 0 "[ . 1 . ]" 1
77 1 6 TRP HE3 1 7 PRO HD3 3.000 2.200 3.800 3.833 3.812 3.850 0.050 12 0 "[ . 1 . ]" 1
78 1 7 PRO HA 1 7 PRO HB3 2.500 . 3.100 2.300 2.295 2.307 . 0 0 "[ . 1 . ]" 1
79 1 7 PRO HA 1 8 TRP H 2.500 . 3.200 2.728 2.688 2.806 . 0 0 "[ . 1 . ]" 1
80 1 7 PRO HB2 1 8 TRP H 3.300 2.100 4.500 2.048 1.981 2.078 0.119 15 0 "[ . 1 . ]" 1
81 1 7 PRO HB3 1 7 PRO HG3 2.700 2.300 3.100 2.258 2.253 2.262 0.047 6 0 "[ . 1 . ]" 1
82 1 7 PRO HB3 1 8 TRP H 3.300 2.100 4.500 3.225 3.216 3.240 . 0 0 "[ . 1 . ]" 1
83 1 7 PRO HD2 1 7 PRO HG2 2.500 . 3.100 2.258 2.255 2.262 . 0 0 "[ . 1 . ]" 1
84 1 7 PRO HD2 1 7 PRO HG3 2.500 . 3.100 2.887 2.871 2.903 . 0 0 "[ . 1 . ]" 1
85 1 7 PRO HD2 1 8 TRP H 4.000 2.500 5.500 4.843 4.734 4.871 . 0 0 "[ . 1 . ]" 1
86 1 7 PRO HD3 1 7 PRO HG2 2.500 . 3.100 2.844 2.826 2.858 . 0 0 "[ . 1 . ]" 1
87 1 7 PRO HD3 1 7 PRO HG3 2.500 . 3.100 2.252 2.248 2.255 . 0 0 "[ . 1 . ]" 1
88 1 7 PRO HG2 1 8 TRP HD1 3.000 2.100 4.000 2.072 2.052 2.129 0.048 15 0 "[ . 1 . ]" 1
89 1 7 PRO HG3 1 8 TRP HD1 3.000 2.100 4.000 3.750 3.723 3.790 . 0 0 "[ . 1 . ]" 1
90 1 8 TRP H 1 8 TRP HB2 2.600 . 3.500 3.458 3.365 3.551 0.051 6 0 "[ . 1 . ]" 1
91 1 8 TRP H 1 8 TRP HB3 2.600 . 3.500 3.695 3.667 3.722 0.222 13 0 "[ . 1 . ]" 1
92 1 8 TRP H 1 8 TRP HD1 2.600 . 3.300 3.428 3.411 3.452 0.152 14 0 "[ . 1 . ]" 1
93 1 8 TRP H 1 8 TRP HE3 2.800 . 3.700 3.813 3.797 3.830 0.130 13 0 "[ . 1 . ]" 1
94 1 8 TRP H 1 9 TRP H 2.900 2.200 3.600 3.654 3.568 3.688 0.088 12 0 "[ . 1 . ]" 1
95 1 8 TRP HA 1 8 TRP HD1 3.300 2.200 4.400 4.478 4.465 4.484 0.084 12 0 "[ . 1 . ]" 1
96 1 8 TRP HA 1 9 TRP H 2.300 . 2.800 2.362 2.324 2.419 . 0 0 "[ . 1 . ]" 1
97 1 8 TRP HB2 1 8 TRP HE3 3.300 . 4.700 4.203 4.185 4.212 . 0 0 "[ . 1 . ]" 1
98 1 8 TRP HB3 1 8 TRP HD1 3.200 . 4.600 3.702 3.671 3.734 . 0 0 "[ . 1 . ]" 1
99 1 8 TRP HB3 1 9 TRP H 3.500 2.100 5.000 4.229 4.172 4.322 . 0 0 "[ . 1 . ]" 1
100 1 9 TRP H 1 9 TRP HA 2.200 . 2.700 2.747 2.717 2.769 0.069 16 0 "[ . 1 . ]" 1
101 1 9 TRP H 1 9 TRP HB2 2.600 . 3.600 2.645 2.577 2.727 . 0 0 "[ . 1 . ]" 1
102 1 9 TRP H 1 9 TRP HB3 2.600 . 3.600 2.276 2.204 2.340 . 0 0 "[ . 1 . ]" 1
103 1 9 TRP HA 1 9 TRP HD1 3.100 2.200 4.000 4.172 4.159 4.188 0.188 10 0 "[ . 1 . ]" 1
104 1 9 TRP HA 1 9 TRP HE3 2.900 . 4.000 3.385 3.192 3.529 . 0 0 "[ . 1 . ]" 1
105 1 9 TRP HA 1 10 PRO HD2 2.300 . 2.900 2.897 2.821 2.921 0.021 14 0 "[ . 1 . ]" 1
106 1 9 TRP HA 1 10 PRO HD3 2.300 . 2.900 1.811 1.777 1.830 . 0 0 "[ . 1 . ]" 1
107 1 9 TRP HB2 1 9 TRP HD1 3.400 . 4.800 3.817 3.800 3.825 . 0 0 "[ . 1 . ]" 1
108 1 9 TRP HB2 1 9 TRP HE3 2.800 . 4.000 2.526 2.510 2.554 . 0 0 "[ . 1 . ]" 1
109 1 9 TRP HB3 1 9 TRP HE3 2.800 . 4.000 4.061 4.040 4.088 0.088 10 0 "[ . 1 . ]" 1
110 1 9 TRP HD1 1 10 PRO HD2 4.500 2.800 6.200 3.849 3.754 3.998 . 0 0 "[ . 1 . ]" 1
111 1 9 TRP HE1 1 11 TRP H 3.400 2.600 4.200 3.996 3.880 4.140 . 0 0 "[ . 1 . ]" 1
112 1 9 TRP HE1 1 11 TRP HB2 3.300 2.600 4.000 3.571 3.483 3.650 . 0 0 "[ . 1 . ]" 1
113 1 9 TRP HE1 1 11 TRP HB3 3.300 2.600 4.000 2.608 2.581 2.657 0.019 13 0 "[ . 1 . ]" 1
114 1 9 TRP HE1 1 11 TRP HE3 3.300 2.600 4.000 4.034 4.011 4.070 0.070 14 0 "[ . 1 . ]" 1
115 1 9 TRP HE3 1 10 PRO HD2 2.800 2.200 3.400 3.232 3.066 3.328 . 0 0 "[ . 1 . ]" 1
116 1 9 TRP HE3 1 10 PRO HD3 2.800 2.200 3.400 3.503 3.483 3.516 0.116 5 0 "[ . 1 . ]" 1
117 1 10 PRO HA 1 10 PRO HB2 2.400 . 3.200 2.735 2.732 2.737 . 0 0 "[ . 1 . ]" 1
118 1 10 PRO HA 1 10 PRO HB3 2.400 . 3.200 2.312 2.309 2.317 . 0 0 "[ . 1 . ]" 1
119 1 10 PRO HA 1 11 TRP H 2.600 2.100 3.100 2.260 2.232 2.282 . 0 0 "[ . 1 . ]" 1
120 1 10 PRO HB2 1 11 TRP H 4.000 2.500 5.500 3.900 3.700 3.976 . 0 0 "[ . 1 . ]" 1
121 1 10 PRO HD2 1 11 TRP HE3 4.300 2.700 5.900 5.340 5.122 5.834 . 0 0 "[ . 1 . ]" 1
122 1 10 PRO HD3 1 10 PRO HG2 2.500 . 3.100 2.828 2.822 2.834 . 0 0 "[ . 1 . ]" 1
123 1 10 PRO HD3 1 10 PRO HG3 2.500 . 3.100 2.263 2.260 2.265 . 0 0 "[ . 1 . ]" 1
124 1 11 TRP H 1 11 TRP HA 2.600 . 3.200 2.967 2.959 2.975 . 0 0 "[ . 1 . ]" 1
125 1 11 TRP H 1 11 TRP HB2 2.900 2.300 3.500 3.580 3.557 3.637 0.137 13 0 "[ . 1 . ]" 1
126 1 11 TRP H 1 11 TRP HB3 2.900 2.300 3.500 2.826 2.786 2.873 . 0 0 "[ . 1 . ]" 1
127 1 11 TRP H 1 11 TRP HE3 2.400 . 2.900 2.911 2.773 2.941 0.041 7 0 "[ . 1 . ]" 1
128 1 11 TRP H 1 12 ARG H 3.200 2.200 4.200 4.373 4.325 4.415 0.215 7 0 "[ . 1 . ]" 1
129 1 11 TRP HA 1 11 TRP HB2 2.200 . 2.800 2.494 2.447 2.505 . 0 0 "[ . 1 . ]" 1
130 1 11 TRP HA 1 11 TRP HB3 2.200 . 2.800 2.436 2.425 2.474 . 0 0 "[ . 1 . ]" 1
131 1 11 TRP HA 1 11 TRP HD1 3.000 . 4.000 4.165 4.133 4.184 0.184 6 0 "[ . 1 . ]" 1
132 1 11 TRP HA 1 11 TRP HE3 3.200 2.200 4.200 4.334 4.307 4.358 0.158 14 0 "[ . 1 . ]" 1
133 1 11 TRP HA 1 12 ARG H 2.200 . 2.700 2.709 2.641 2.764 0.064 14 0 "[ . 1 . ]" 1
134 1 11 TRP HB2 1 11 TRP HD1 2.900 . 3.800 2.748 2.722 2.765 . 0 0 "[ . 1 . ]" 1
135 1 11 TRP HB2 1 11 TRP HE3 2.800 . 3.800 3.927 3.904 3.949 0.149 6 0 "[ . 1 . ]" 1
136 1 11 TRP HB2 1 12 ARG H 2.900 2.200 3.600 2.109 2.076 2.142 0.124 14 0 "[ . 1 . ]" 1
137 1 11 TRP HB3 1 11 TRP HD1 2.900 . 3.800 3.835 3.828 3.841 0.041 5 0 "[ . 1 . ]" 1
138 1 11 TRP HB3 1 11 TRP HE3 2.800 . 3.800 2.387 2.362 2.408 . 0 0 "[ . 1 . ]" 1
139 1 11 TRP HB3 1 12 ARG H 2.900 2.200 3.600 3.604 3.589 3.614 0.014 13 0 "[ . 1 . ]" 1
140 1 11 TRP HD1 1 12 ARG QG 4.000 2.800 5.200 4.084 2.397 4.745 0.403 11 0 "[ . 1 . ]" 1
141 1 12 ARG H 1 12 ARG HA 2.500 . 3.100 2.746 2.361 2.988 . 0 0 "[ . 1 . ]" 1
142 1 12 ARG H 1 12 ARG HB2 2.600 . 3.200 2.751 2.290 3.452 0.252 11 0 "[ . 1 . ]" 1
143 1 12 ARG H 1 12 ARG HB3 2.600 . 3.200 2.800 2.199 3.293 0.093 15 0 "[ . 1 . ]" 1
144 1 12 ARG H 1 12 ARG QG 3.300 2.200 4.400 3.783 2.119 4.106 0.081 11 0 "[ . 1 . ]" 1
145 1 12 ARG H 1 13 ARG H 2.900 2.300 3.500 3.433 3.125 3.556 0.056 13 0 "[ . 1 . ]" 1
146 1 12 ARG HA 1 13 ARG H 2.300 . 2.800 2.646 2.450 2.807 0.007 10 0 "[ . 1 . ]" 1
147 1 12 ARG QD 1 12 ARG QG 2.000 . 2.500 2.076 2.018 2.110 . 0 0 "[ . 1 . ]" 1
148 1 13 ARG H 1 13 ARG HA 2.600 2.100 3.100 2.816 2.354 3.004 . 0 0 "[ . 1 . ]" 1
149 1 13 ARG H 1 13 ARG HB2 2.800 . 3.700 2.615 1.940 3.690 . 0 0 "[ . 1 . ]" 1
150 1 13 ARG H 1 13 ARG HB3 2.800 . 3.700 2.868 2.283 3.690 . 0 0 "[ . 1 . ]" 1
151 1 13 ARG H 1 13 ARG QG 3.400 2.300 4.500 3.507 1.872 4.048 0.428 9 0 "[ . 1 . ]" 1
152 1 13 ARG QD 1 13 ARG QG 2.200 . 2.500 2.083 2.057 2.113 . 0 0 "[ . 1 . ]" 1
stop_
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