NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
592679 |
2msq   |
25129 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2msq
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 131
_Distance_constraint_stats_list.Viol_count 529
_Distance_constraint_stats_list.Viol_total 889.332
_Distance_constraint_stats_list.Viol_max 1.282
_Distance_constraint_stats_list.Viol_rms 0.0619
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0170
_Distance_constraint_stats_list.Viol_average_violations_only 0.0841
_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 SER 2.073 0.163 16 0 "[ . 1 . 2]"
1 2 CYS 0.973 0.114 15 0 "[ . 1 . 2]"
1 3 GLY 1.300 0.070 20 0 "[ . 1 . 2]"
1 4 GLY 0.868 0.070 20 0 "[ . 1 . 2]"
1 5 SER 2.626 0.132 19 0 "[ . 1 . 2]"
1 6 CYS 2.231 0.118 11 0 "[ . 1 . 2]"
1 7 PHE 7.422 0.306 15 0 "[ . 1 . 2]"
1 8 GLY 5.775 0.306 15 0 "[ . 1 . 2]"
1 9 GLY 3.242 0.145 19 0 "[ . 1 . 2]"
1 10 CYS 2.950 0.145 19 0 "[ . 1 . 2]"
1 11 TRP 3.713 0.189 16 0 "[ . 1 . 2]"
1 12 HYP 0.014 0.014 1 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 1.465 0.147 15 0 "[ . 1 . 2]"
1 15 SER 10.494 1.282 1 11 "[+ *** 1 -*** ***]"
1 16 CYS 0.337 0.086 12 0 "[ . 1 . 2]"
1 17 TYR 0.401 0.038 1 0 "[ . 1 . 2]"
1 18 ALA 2.881 0.174 20 0 "[ . 1 . 2]"
1 19 ARG 2.523 0.174 20 0 "[ . 1 . 2]"
1 20 THR 2.861 0.153 10 0 "[ . 1 . 2]"
1 21 CYS 1.228 0.089 20 0 "[ . 1 . 2]"
1 22 PHE 3.466 0.147 7 0 "[ . 1 . 2]"
1 23 ARG 12.940 1.282 1 11 "[+ *** 1 -*** ***]"
1 24 ASP 0.466 0.096 18 0 "[ . 1 . 2]"
1 25 GLY 0.468 0.096 18 0 "[ . 1 . 2]"
1 26 LEU 0.994 0.074 1 0 "[ . 1 . 2]"
1 27 PRO 1.064 0.163 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 1 SER H1 1 1 SER HB3 . . 3.240 3.107 2.476 3.322 0.082 1 0 "[ . 1 . 2]" 1
2 1 1 SER H1 1 23 ARG H . . 4.450 3.524 2.366 4.527 0.077 7 0 "[ . 1 . 2]" 1
3 1 1 SER H1 1 26 LEU HG . . 5.500 5.011 2.975 5.574 0.074 1 0 "[ . 1 . 2]" 1
4 1 1 SER H1 1 27 PRO HA . . 2.960 2.963 2.626 3.123 0.163 16 0 "[ . 1 . 2]" 1
5 1 1 SER HA 1 1 SER HB3 . . 3.020 2.461 2.293 2.652 . 0 0 "[ . 1 . 2]" 1
6 1 1 SER HA 1 2 CYS H . . 3.050 2.545 2.143 3.001 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 2 CYS HB3 . . 3.480 3.426 3.193 3.594 0.114 15 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 3 GLY H . . 4.280 4.274 4.140 4.334 0.054 1 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 3 GLY H . . 3.020 2.208 2.143 2.727 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HB3 1 21 CYS HB3 . . 4.540 2.284 1.988 2.734 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLY H 1 3 GLY QA . . 2.580 2.240 2.204 2.359 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLY H 1 4 GLY H . . 4.110 4.139 3.961 4.180 0.070 20 0 "[ . 1 . 2]" 1
13 1 3 GLY H 1 21 CYS HB3 . . 5.500 5.228 4.367 5.506 0.006 18 0 "[ . 1 . 2]" 1
14 1 3 GLY QA 1 4 GLY H . . 2.660 2.158 2.124 2.186 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLY QA 1 11 TRP HD1 . . 5.340 3.405 2.881 3.966 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLY QA 1 11 TRP HE3 . . 5.290 5.249 5.019 5.307 0.017 15 0 "[ . 1 . 2]" 1
17 1 3 GLY HA2 1 4 GLY H . . 3.110 3.024 2.948 3.136 0.026 1 0 "[ . 1 . 2]" 1
18 1 3 GLY HA3 1 4 GLY H . . 3.110 2.210 2.160 2.253 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLY H 1 4 GLY QA . . 2.560 2.209 2.194 2.243 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLY QA 1 5 SER H . . 2.440 2.227 2.175 2.283 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLY QA 1 11 TRP H . . 3.290 2.857 2.522 3.318 0.028 1 0 "[ . 1 . 2]" 1
22 1 4 GLY QA 1 11 TRP HA . . 4.260 3.139 2.964 3.564 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLY QA 1 11 TRP HD1 . . 3.930 2.277 2.064 2.634 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLY HA2 1 5 SER H . . 2.930 2.374 2.238 2.640 . 0 0 "[ . 1 . 2]" 1
25 1 4 GLY HA3 1 5 SER H . . 2.930 2.786 2.490 2.963 0.033 6 0 "[ . 1 . 2]" 1
26 1 5 SER H 1 5 SER HB3 . . 3.270 3.346 3.259 3.402 0.132 19 0 "[ . 1 . 2]" 1
27 1 5 SER H 1 10 CYS HA . . 3.860 3.755 2.679 3.921 0.061 18 0 "[ . 1 . 2]" 1
28 1 5 SER HA 1 6 CYS H . . 2.740 2.293 2.189 2.416 . 0 0 "[ . 1 . 2]" 1
29 1 5 SER HA 1 7 PHE H . . 3.950 3.943 3.782 4.042 0.092 15 0 "[ . 1 . 2]" 1
30 1 6 CYS H 1 6 CYS HB3 . . 3.670 3.489 3.479 3.507 . 0 0 "[ . 1 . 2]" 1
31 1 6 CYS H 1 7 PHE H . . 3.110 2.452 2.253 2.699 . 0 0 "[ . 1 . 2]" 1
32 1 6 CYS HA 1 7 PHE H . . 3.330 3.442 3.434 3.448 0.118 11 0 "[ . 1 . 2]" 1
33 1 6 CYS HA 1 9 GLY H . . 4.630 3.322 3.161 3.532 . 0 0 "[ . 1 . 2]" 1
34 1 7 PHE H 1 7 PHE HA . . 2.930 2.862 2.794 2.882 . 0 0 "[ . 1 . 2]" 1
35 1 7 PHE H 1 7 PHE HB3 . . 2.650 2.651 2.466 2.673 0.023 13 0 "[ . 1 . 2]" 1
36 1 7 PHE H 1 8 GLY H . . 3.210 2.515 2.400 3.148 . 0 0 "[ . 1 . 2]" 1
37 1 7 PHE H 1 9 GLY H . . 4.140 3.999 3.650 4.076 . 0 0 "[ . 1 . 2]" 1
38 1 7 PHE HA 1 8 GLY H . . 3.250 3.421 3.403 3.556 0.306 15 0 "[ . 1 . 2]" 1
39 1 7 PHE HA 1 9 GLY H . . 4.110 4.163 4.117 4.196 0.086 16 0 "[ . 1 . 2]" 1
40 1 7 PHE HB3 1 8 GLY H . . 3.730 3.071 1.961 3.203 . 0 0 "[ . 1 . 2]" 1
41 1 8 GLY H 1 8 GLY HA2 . . 2.830 2.948 2.927 2.953 0.123 14 0 "[ . 1 . 2]" 1
42 1 8 GLY H 1 8 GLY HA3 . . 2.830 2.531 2.364 2.557 . 0 0 "[ . 1 . 2]" 1
43 1 8 GLY H 1 9 GLY H . . 2.900 2.302 2.215 2.686 . 0 0 "[ . 1 . 2]" 1
44 1 9 GLY H 1 9 GLY QA . . 2.560 2.255 2.250 2.256 . 0 0 "[ . 1 . 2]" 1
45 1 9 GLY H 1 10 CYS H . . 3.980 3.959 3.894 4.008 0.028 1 0 "[ . 1 . 2]" 1
46 1 9 GLY QA 1 10 CYS H . . 2.360 2.125 2.117 2.132 . 0 0 "[ . 1 . 2]" 1
47 1 9 GLY HA2 1 10 CYS H . . 3.020 2.162 2.150 2.172 . 0 0 "[ . 1 . 2]" 1
48 1 9 GLY HA3 1 10 CYS H . . 3.020 3.123 3.095 3.165 0.145 19 0 "[ . 1 . 2]" 1
49 1 10 CYS H 1 10 CYS HB3 . . 3.480 3.484 3.475 3.503 0.023 12 0 "[ . 1 . 2]" 1
50 1 10 CYS HA 1 11 TRP H . . 2.830 2.524 2.485 2.564 . 0 0 "[ . 1 . 2]" 1
51 1 10 CYS HB3 1 11 TRP H . . 2.930 2.231 2.141 2.317 . 0 0 "[ . 1 . 2]" 1
52 1 10 CYS HB3 1 21 CYS HB3 . . 4.040 3.364 3.022 3.580 . 0 0 "[ . 1 . 2]" 1
53 1 11 TRP H 1 11 TRP HA . . 2.830 2.762 2.755 2.783 . 0 0 "[ . 1 . 2]" 1
54 1 11 TRP H 1 11 TRP HB3 . . 3.140 3.317 3.299 3.329 0.189 16 0 "[ . 1 . 2]" 1
55 1 11 TRP H 1 11 TRP HD1 . . 4.880 3.486 3.439 3.553 . 0 0 "[ . 1 . 2]" 1
56 1 11 TRP H 1 21 CYS HB3 . . 5.500 3.886 3.296 4.355 . 0 0 "[ . 1 . 2]" 1
57 1 11 TRP HA 1 11 TRP HD1 . . 3.170 2.282 2.232 2.323 . 0 0 "[ . 1 . 2]" 1
58 1 11 TRP HA 1 11 TRP HE3 . . 5.500 4.862 4.835 4.895 . 0 0 "[ . 1 . 2]" 1
59 1 11 TRP HB3 1 11 TRP HE3 . . 3.610 2.472 2.461 2.484 . 0 0 "[ . 1 . 2]" 1
60 1 11 TRP HD1 1 12 HYP HD22 . . 5.500 4.606 4.436 4.705 . 0 0 "[ . 1 . 2]" 1
61 1 11 TRP HD1 1 12 HYP HD23 . . 5.500 3.395 3.244 3.494 . 0 0 "[ . 1 . 2]" 1
62 1 12 HYP HA 1 13 GLY H . . 2.590 2.132 2.127 2.134 . 0 0 "[ . 1 . 2]" 1
63 1 12 HYP HA 1 14 CYS H . . 3.610 3.561 3.495 3.624 0.014 1 0 "[ . 1 . 2]" 1
64 1 13 GLY H 1 13 GLY QA . . 2.410 2.261 2.258 2.263 . 0 0 "[ . 1 . 2]" 1
65 1 13 GLY H 1 14 CYS H . . 2.930 2.323 2.271 2.404 . 0 0 "[ . 1 . 2]" 1
66 1 13 GLY QA 1 14 CYS H . . 3.110 2.901 2.868 2.919 . 0 0 "[ . 1 . 2]" 1
67 1 14 CYS H 1 14 CYS HB3 . . 3.640 3.707 3.618 3.787 0.147 15 0 "[ . 1 . 2]" 1
68 1 14 CYS HA 1 15 SER H . . 2.710 2.665 2.622 2.730 0.020 13 0 "[ . 1 . 2]" 1
69 1 14 CYS HA 1 23 ARG HB3 . . 5.500 3.839 2.052 5.139 . 0 0 "[ . 1 . 2]" 1
70 1 14 CYS HB3 1 15 SER H . . 3.110 1.957 1.930 2.005 . 0 0 "[ . 1 . 2]" 1
71 1 14 CYS HB3 1 21 CYS HB3 . . 4.790 3.350 2.778 3.789 . 0 0 "[ . 1 . 2]" 1
72 1 14 CYS HB3 1 22 PHE H . . 5.500 3.248 2.653 3.872 . 0 0 "[ . 1 . 2]" 1
73 1 15 SER H 1 15 SER HB3 . . 4.010 3.899 3.784 3.975 . 0 0 "[ . 1 . 2]" 1
74 1 15 SER H 1 22 PHE H . . 3.240 3.000 2.606 3.288 0.048 1 0 "[ . 1 . 2]" 1
75 1 15 SER H 1 23 ARG HA . . 3.920 4.426 3.797 5.202 1.282 1 11 "[+ *** 1 -*** ***]" 1
76 1 15 SER HB3 1 16 CYS H . . 3.170 2.825 2.441 3.142 . 0 0 "[ . 1 . 2]" 1
77 1 16 CYS H 1 16 CYS HB3 . . 2.740 2.537 2.463 2.826 0.086 12 0 "[ . 1 . 2]" 1
78 1 16 CYS HA 1 17 TYR H . . 2.650 2.181 2.140 2.224 . 0 0 "[ . 1 . 2]" 1
79 1 16 CYS HA 1 20 THR H . . 4.570 4.364 4.012 4.517 . 0 0 "[ . 1 . 2]" 1
80 1 16 CYS HA 1 21 CYS HA . . 4.170 2.556 2.189 2.936 . 0 0 "[ . 1 . 2]" 1
81 1 16 CYS HA 1 22 PHE H . . 4.200 4.132 3.676 4.231 0.031 6 0 "[ . 1 . 2]" 1
82 1 17 TYR H 1 17 TYR HB3 . . 3.390 2.821 2.590 3.009 . 0 0 "[ . 1 . 2]" 1
83 1 17 TYR H 1 18 ALA H . . 4.660 4.222 4.071 4.378 . 0 0 "[ . 1 . 2]" 1
84 1 17 TYR H 1 20 THR H . . 3.330 3.068 2.651 3.344 0.014 1 0 "[ . 1 . 2]" 1
85 1 17 TYR H 1 21 CYS HA . . 3.920 3.126 2.994 3.324 . 0 0 "[ . 1 . 2]" 1
86 1 17 TYR H 1 22 PHE QD . . 7.630 6.039 5.016 6.457 . 0 0 "[ . 1 . 2]" 1
87 1 17 TYR HA 1 17 TYR QE . . 6.360 4.538 4.378 4.709 . 0 0 "[ . 1 . 2]" 1
88 1 17 TYR HA 1 18 ALA H . . 2.490 2.155 2.147 2.181 . 0 0 "[ . 1 . 2]" 1
89 1 17 TYR HA 1 19 ARG H . . 4.420 3.928 3.818 4.037 . 0 0 "[ . 1 . 2]" 1
90 1 17 TYR HB3 1 18 ALA H . . 4.170 4.183 4.089 4.208 0.038 1 0 "[ . 1 . 2]" 1
91 1 17 TYR QD 1 18 ALA MB . . 7.930 3.031 2.303 3.492 . 0 0 "[ . 1 . 2]" 1
92 1 17 TYR QD 1 20 THR HB . . 6.950 5.296 4.479 6.181 . 0 0 "[ . 1 . 2]" 1
93 1 17 TYR QE 1 18 ALA H . . 7.630 4.254 3.867 4.545 . 0 0 "[ . 1 . 2]" 1
94 1 17 TYR QE 1 18 ALA MB . . 7.630 3.335 2.702 3.679 . 0 0 "[ . 1 . 2]" 1
95 1 18 ALA H 1 18 ALA HA . . 2.400 2.278 2.275 2.280 . 0 0 "[ . 1 . 2]" 1
96 1 18 ALA H 1 19 ARG H . . 3.140 2.752 2.626 2.902 . 0 0 "[ . 1 . 2]" 1
97 1 18 ALA H 1 20 THR H . . 4.510 3.962 3.918 4.043 . 0 0 "[ . 1 . 2]" 1
98 1 18 ALA HA 1 19 ARG H . . 2.590 2.716 2.669 2.764 0.174 20 0 "[ . 1 . 2]" 1
99 1 18 ALA MB 1 19 ARG H . . 4.350 3.707 3.695 3.716 . 0 0 "[ . 1 . 2]" 1
100 1 19 ARG H 1 19 ARG HA . . 2.400 2.276 2.274 2.280 . 0 0 "[ . 1 . 2]" 1
101 1 19 ARG H 1 20 THR H . . 2.990 2.710 2.670 2.773 . 0 0 "[ . 1 . 2]" 1
102 1 19 ARG HA 1 19 ARG HE . . 5.500 4.249 2.009 5.352 . 0 0 "[ . 1 . 2]" 1
103 1 19 ARG HA 1 20 THR H . . 3.270 3.007 2.924 3.046 . 0 0 "[ . 1 . 2]" 1
104 1 20 THR H 1 20 THR HB . . 3.050 3.157 3.124 3.203 0.153 10 0 "[ . 1 . 2]" 1
105 1 20 THR H 1 20 THR MG . . 4.570 3.994 3.919 4.028 . 0 0 "[ . 1 . 2]" 1
106 1 20 THR HA 1 21 CYS H . . 2.770 2.502 2.380 2.718 . 0 0 "[ . 1 . 2]" 1
107 1 20 THR HB 1 21 CYS H . . 3.170 2.949 2.301 3.259 0.089 20 0 "[ . 1 . 2]" 1
108 1 20 THR HB 1 22 PHE QD . . 7.630 4.670 4.285 5.931 . 0 0 "[ . 1 . 2]" 1
109 1 20 THR MG 1 21 CYS H . . 4.350 2.002 1.928 2.089 . 0 0 "[ . 1 . 2]" 1
110 1 20 THR MG 1 21 CYS HB3 . . 5.840 4.897 4.685 5.056 . 0 0 "[ . 1 . 2]" 1
111 1 21 CYS H 1 21 CYS HB3 . . 3.630 3.650 3.554 3.708 0.078 10 0 "[ . 1 . 2]" 1
112 1 21 CYS HA 1 22 PHE H . . 2.650 2.340 2.139 2.603 . 0 0 "[ . 1 . 2]" 1
113 1 21 CYS HB3 1 22 PHE H . . 3.700 2.670 2.018 3.435 . 0 0 "[ . 1 . 2]" 1
114 1 21 CYS HB3 1 22 PHE HA . . 4.450 4.193 4.027 4.422 . 0 0 "[ . 1 . 2]" 1
115 1 22 PHE H 1 22 PHE HB3 . . 3.270 3.297 3.085 3.409 0.139 14 0 "[ . 1 . 2]" 1
116 1 22 PHE H 1 23 ARG H . . 4.140 4.255 4.230 4.287 0.147 7 0 "[ . 1 . 2]" 1
117 1 22 PHE HA 1 23 ARG H . . 2.930 2.221 2.194 2.246 . 0 0 "[ . 1 . 2]" 1
118 1 22 PHE QD 1 23 ARG H . . 7.630 3.064 2.365 3.493 . 0 0 "[ . 1 . 2]" 1
119 1 22 PHE QD 1 23 ARG HA . . 7.630 4.227 3.323 4.711 . 0 0 "[ . 1 . 2]" 1
120 1 23 ARG H 1 23 ARG HB3 . . 3.390 3.142 2.908 3.396 0.006 9 0 "[ . 1 . 2]" 1
121 1 23 ARG H 1 23 ARG HG3 . . 5.500 2.620 2.050 3.309 . 0 0 "[ . 1 . 2]" 1
122 1 23 ARG H 1 26 LEU H . . 4.280 4.060 3.922 4.216 . 0 0 "[ . 1 . 2]" 1
123 1 23 ARG HA 1 23 ARG HE . . 5.500 5.078 4.297 5.497 . 0 0 "[ . 1 . 2]" 1
124 1 23 ARG HA 1 24 ASP H . . 2.990 2.814 2.226 3.067 0.077 11 0 "[ . 1 . 2]" 1
125 1 23 ARG HB3 1 23 ARG HE . . 5.500 3.667 2.239 4.670 . 0 0 "[ . 1 . 2]" 1
126 1 24 ASP H 1 25 GLY H . . 4.510 4.201 3.836 4.606 0.096 18 0 "[ . 1 . 2]" 1
127 1 24 ASP HA 1 25 GLY H . . 2.900 2.171 2.142 2.232 . 0 0 "[ . 1 . 2]" 1
128 1 24 ASP HB3 1 25 GLY H . . 4.450 3.402 3.175 3.639 . 0 0 "[ . 1 . 2]" 1
129 1 25 GLY H 1 25 GLY QA . . 2.540 2.255 2.244 2.263 . 0 0 "[ . 1 . 2]" 1
130 1 25 GLY H 1 26 LEU H . . 3.360 3.174 2.747 3.423 0.063 12 0 "[ . 1 . 2]" 1
131 1 26 LEU H 1 26 LEU HG . . 3.730 3.085 2.426 3.798 0.068 7 0 "[ . 1 . 2]" 1
stop_
save_
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