Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
458063 | 2khb RC | 16235 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2khb
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 126
_Distance_constraint_stats_list.Viol_count 500
_Distance_constraint_stats_list.Viol_total 722.039
_Distance_constraint_stats_list.Viol_max 0.271
_Distance_constraint_stats_list.Viol_rms 0.0358
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0143
_Distance_constraint_stats_list.Viol_average_violations_only 0.0722
_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 LEU 0.898 0.182 8 0 "[ . 1 . 2]"
1 3 PRO 0.990 0.182 8 0 "[ . 1 . 2]"
1 4 VAL 3.583 0.200 17 0 "[ . 1 . 2]"
1 5 CYS 6.096 0.200 17 0 "[ . 1 . 2]"
1 6 GLY 2.333 0.144 2 0 "[ . 1 . 2]"
1 7 GLU 1.497 0.271 17 0 "[ . 1 . 2]"
1 8 THR 4.920 0.271 17 0 "[ . 1 . 2]"
1 9 CYS 8.407 0.177 11 0 "[ . 1 . 2]"
1 10 VAL 5.817 0.228 14 0 "[ . 1 . 2]"
1 11 GLY 1.845 0.107 1 0 "[ . 1 . 2]"
1 12 GLY 0.065 0.046 4 0 "[ . 1 . 2]"
1 13 THR 4.987 0.177 11 0 "[ . 1 . 2]"
1 14 CYS 2.290 0.254 13 0 "[ . 1 . 2]"
1 15 ASN 0.254 0.254 13 0 "[ . 1 . 2]"
1 16 THR 0.008 0.008 7 0 "[ . 1 . 2]"
1 17 PRO 2.034 0.146 5 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 2.553 0.205 5 0 "[ . 1 . 2]"
1 20 THR 1.435 0.136 17 0 "[ . 1 . 2]"
1 21 CYS 0.969 0.117 3 0 "[ . 1 . 2]"
1 22 SER 0.739 0.161 8 0 "[ . 1 . 2]"
1 23 TRP 3.670 0.161 8 0 "[ . 1 . 2]"
1 24 PRO 1.898 0.081 12 0 "[ . 1 . 2]"
1 25 VAL 1.000 0.083 11 0 "[ . 1 . 2]"
1 26 CYS 0.189 0.070 18 0 "[ . 1 . 2]"
1 27 THR 1.911 0.190 12 0 "[ . 1 . 2]"
1 28 ARG 3.615 0.223 19 0 "[ . 1 . 2]"
1 29 ASN 2.194 0.223 19 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 LEU H 1 2 LEU QB 2.585 . 3.370 2.509 2.225 3.303 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU HA 1 3 PRO HD2 2.845 . 3.890 2.470 1.997 3.797 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 3 PRO QD 2.560 . 3.320 1.976 1.769 3.490 0.170 8 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 3 PRO HD3 2.845 . 3.890 2.186 1.795 4.072 0.182 8 0 "[ . 1 . 2]" 1
5 1 2 LEU QD 1 3 PRO QD 4.545 . 7.290 2.335 1.800 3.631 . 14 0 "[ . 1 . 2]" 1
6 1 2 LEU HG 1 3 PRO QD 2.755 . 3.710 3.071 1.758 3.826 0.116 13 0 "[ . 1 . 2]" 1
7 1 3 PRO HA 1 4 VAL H 2.270 . 2.740 2.489 2.142 2.776 0.036 20 0 "[ . 1 . 2]" 1
8 1 4 VAL H 1 4 VAL HB 2.595 . 3.390 2.657 2.458 3.557 0.167 10 0 "[ . 1 . 2]" 1
9 1 4 VAL H 1 4 VAL QG 4.035 . 6.270 2.125 1.852 3.011 . 0 0 "[ . 1 . 2]" 1
10 1 4 VAL H 1 5 CYS H 2.505 . 3.210 2.488 1.897 2.740 . 0 0 "[ . 1 . 2]" 1
11 1 4 VAL HA 1 5 CYS H 2.590 . 3.380 3.460 2.992 3.511 0.131 9 0 "[ . 1 . 2]" 1
12 1 4 VAL HB 1 5 CYS H 2.730 . 3.660 3.064 2.403 3.860 0.200 17 0 "[ . 1 . 2]" 1
13 1 4 VAL QG 1 5 CYS H 4.345 . 6.890 2.798 1.796 3.660 0.004 11 0 "[ . 1 . 2]" 1
14 1 5 CYS H 1 5 CYS HA 2.350 . 2.900 2.795 2.247 2.928 0.028 13 0 "[ . 1 . 2]" 1
15 1 5 CYS H 1 5 CYS QB 2.470 . 3.140 2.719 2.405 3.322 0.182 14 0 "[ . 1 . 2]" 1
16 1 5 CYS HA 1 6 GLY H 2.595 . 3.390 2.822 2.275 3.534 0.144 2 0 "[ . 1 . 2]" 1
17 1 5 CYS QB 1 6 GLY H 2.295 . 2.790 2.319 1.760 2.694 0.040 14 0 "[ . 1 . 2]" 1
18 1 5 CYS HB2 1 6 GLY H 2.565 . 3.330 2.931 2.027 3.454 0.124 17 0 "[ . 1 . 2]" 1
19 1 5 CYS HB3 1 6 GLY H 2.565 . 3.330 2.721 1.800 3.454 0.124 6 0 "[ . 1 . 2]" 1
20 1 6 GLY H 1 7 GLU H 2.970 . 4.140 2.280 1.756 3.300 0.044 9 0 "[ . 1 . 2]" 1
21 1 6 GLY QA 1 7 GLU H 2.455 . 3.110 2.784 2.641 2.906 . 0 0 "[ . 1 . 2]" 1
22 1 6 GLY QA 1 25 VAL QG 3.870 . 5.940 4.292 3.620 5.620 . 0 0 "[ . 1 . 2]" 1
23 1 7 GLU H 1 7 GLU HB2 2.890 . 3.980 3.072 2.359 3.645 . 0 0 "[ . 1 . 2]" 1
24 1 7 GLU H 1 7 GLU QB 2.515 . 3.230 2.628 2.167 2.920 . 0 0 "[ . 1 . 2]" 1
25 1 7 GLU H 1 7 GLU HB3 2.890 . 3.980 3.189 2.405 3.652 . 0 0 "[ . 1 . 2]" 1
26 1 7 GLU H 1 26 CYS QB 2.810 . 3.820 3.276 2.752 3.829 0.009 10 0 "[ . 1 . 2]" 1
27 1 7 GLU HA 1 8 THR H 2.350 . 2.900 2.212 2.168 2.246 . 0 0 "[ . 1 . 2]" 1
28 1 7 GLU QB 1 8 THR H 2.505 . 3.210 2.944 2.755 3.481 0.271 17 0 "[ . 1 . 2]" 1
29 1 7 GLU HB2 1 8 THR H 2.845 . 3.890 3.494 2.838 3.997 0.107 20 0 "[ . 1 . 2]" 1
30 1 7 GLU HB3 1 8 THR H 2.845 . 3.890 3.490 2.807 3.967 0.077 7 0 "[ . 1 . 2]" 1
31 1 8 THR H 1 8 THR HB 2.630 . 3.460 3.548 3.518 3.630 0.170 12 0 "[ . 1 . 2]" 1
32 1 8 THR H 1 8 THR MG 3.385 . 4.970 2.801 2.541 3.040 . 0 0 "[ . 1 . 2]" 1
33 1 8 THR HA 1 9 CYS H 2.240 . 2.680 2.126 2.083 2.161 . 0 0 "[ . 1 . 2]" 1
34 1 8 THR HA 1 25 VAL QG 3.845 . 5.890 2.594 2.201 3.185 . 0 0 "[ . 1 . 2]" 1
35 1 8 THR HA 1 26 CYS H 2.610 . 3.420 3.103 2.323 3.490 0.070 18 0 "[ . 1 . 2]" 1
36 1 8 THR HB 1 9 CYS H 2.520 . 3.240 3.324 3.263 3.383 0.143 14 0 "[ . 1 . 2]" 1
37 1 8 THR MG 1 9 CYS H 3.925 . 6.050 3.708 3.601 3.817 . 0 0 "[ . 1 . 2]" 1
38 1 9 CYS H 1 9 CYS QB 2.615 . 3.430 2.319 2.221 2.361 . 0 0 "[ . 1 . 2]" 1
39 1 9 CYS H 1 10 VAL H 2.780 . 3.760 3.065 2.819 3.375 . 0 0 "[ . 1 . 2]" 1
40 1 9 CYS HA 1 9 CYS HB2 2.285 . 2.970 2.516 2.428 2.536 . 0 0 "[ . 1 . 2]" 1
41 1 9 CYS HA 1 9 CYS QB 2.080 . 2.360 2.395 2.333 2.409 0.049 2 0 "[ . 1 . 2]" 1
42 1 9 CYS HA 1 9 CYS HB3 2.285 . 2.970 3.007 3.000 3.016 0.046 11 0 "[ . 1 . 2]" 1
43 1 9 CYS HA 1 10 VAL H 2.425 . 3.050 2.788 2.621 3.041 . 0 0 "[ . 1 . 2]" 1
44 1 9 CYS QB 1 10 VAL H 2.790 . 3.780 3.855 3.693 3.941 0.161 4 0 "[ . 1 . 2]" 1
45 1 9 CYS QB 1 10 VAL HA 3.075 . 4.350 4.461 4.441 4.491 0.141 15 0 "[ . 1 . 2]" 1
46 1 9 CYS QB 1 13 THR H 2.805 . 3.810 3.880 3.826 3.987 0.177 11 0 "[ . 1 . 2]" 1
47 1 9 CYS QB 1 23 TRP HD1 2.840 . 3.880 3.497 3.039 3.921 0.041 11 0 "[ . 1 . 2]" 1
48 1 9 CYS QB 1 26 CYS H 2.750 . 3.700 3.261 2.923 3.670 . 0 0 "[ . 1 . 2]" 1
49 1 10 VAL H 1 10 VAL HB 2.565 . 3.330 2.658 2.572 3.558 0.228 14 0 "[ . 1 . 2]" 1
50 1 10 VAL H 1 11 GLY H 2.905 . 4.010 2.754 2.613 3.752 . 0 0 "[ . 1 . 2]" 1
51 1 10 VAL HA 1 11 GLY H 2.600 . 3.400 3.403 2.407 3.507 0.107 1 0 "[ . 1 . 2]" 1
52 1 10 VAL HA 1 23 TRP HD1 3.015 . 4.230 3.478 2.815 3.863 . 0 0 "[ . 1 . 2]" 1
53 1 10 VAL HA 1 23 TRP HE1 2.795 . 3.790 2.585 2.350 2.859 . 0 0 "[ . 1 . 2]" 1
54 1 10 VAL QG 1 11 GLY H 4.700 . 7.600 2.644 1.805 3.750 . 0 0 "[ . 1 . 2]" 1
55 1 10 VAL QG 1 23 TRP HZ2 4.700 . 7.600 3.460 3.026 4.462 . 0 0 "[ . 1 . 2]" 1
56 1 11 GLY H 1 12 GLY H 2.640 . 3.480 2.664 1.754 2.848 0.046 4 0 "[ . 1 . 2]" 1
57 1 11 GLY QA 1 13 THR MG 3.075 . 4.350 3.105 2.962 3.253 . 0 0 "[ . 1 . 2]" 1
58 1 12 GLY H 1 12 GLY QA 2.190 . 2.580 2.195 2.185 2.259 . 0 0 "[ . 1 . 2]" 1
59 1 12 GLY H 1 13 THR H 2.535 . 3.270 2.801 2.292 2.946 . 0 0 "[ . 1 . 2]" 1
60 1 12 GLY QA 1 23 TRP HD1 3.410 . 5.020 3.489 3.066 4.151 . 0 0 "[ . 1 . 2]" 1
61 1 13 THR H 1 13 THR HB 2.535 . 3.270 3.347 3.313 3.393 0.123 15 0 "[ . 1 . 2]" 1
62 1 13 THR H 1 13 THR MG 3.665 . 5.530 2.476 2.297 2.617 . 0 0 "[ . 1 . 2]" 1
63 1 13 THR HA 1 13 THR HB 2.210 . 2.620 2.452 2.407 2.496 . 0 0 "[ . 1 . 2]" 1
64 1 13 THR HA 1 14 CYS H 2.410 . 3.020 2.284 2.124 2.390 . 0 0 "[ . 1 . 2]" 1
65 1 13 THR HB 1 14 CYS H 2.780 . 3.760 3.862 3.836 3.936 0.176 15 0 "[ . 1 . 2]" 1
66 1 13 THR MG 1 14 CYS H 3.960 . 6.120 3.546 3.318 3.849 . 0 0 "[ . 1 . 2]" 1
67 1 14 CYS H 1 14 CYS QB 2.340 . 2.880 2.701 2.511 2.822 . 0 0 "[ . 1 . 2]" 1
68 1 14 CYS HA 1 15 ASN H 2.505 . 3.210 2.303 2.125 3.464 0.254 13 0 "[ . 1 . 2]" 1
69 1 15 ASN H 1 16 THR H 2.610 . 3.420 2.479 2.213 3.416 . 0 0 "[ . 1 . 2]" 1
70 1 16 THR H 1 16 THR HB 2.440 . 3.080 2.707 2.511 2.947 . 0 0 "[ . 1 . 2]" 1
71 1 16 THR HA 1 17 PRO QD 2.530 . 3.260 1.847 1.792 1.910 0.008 7 0 "[ . 1 . 2]" 1
72 1 16 THR HB 1 19 CYS QB 2.930 . 4.060 2.644 2.108 3.301 . 0 0 "[ . 1 . 2]" 1
73 1 16 THR MG 1 17 PRO QD 3.280 . 4.760 2.458 2.295 2.645 . 0 0 "[ . 1 . 2]" 1
74 1 17 PRO HA 1 18 GLY H 2.195 . 2.590 2.118 2.085 2.147 . 0 0 "[ . 1 . 2]" 1
75 1 17 PRO HA 1 19 CYS H 2.550 . 3.300 3.401 3.337 3.446 0.146 5 0 "[ . 1 . 2]" 1
76 1 18 GLY H 1 18 GLY QA 2.190 . 2.580 2.309 2.229 2.369 . 0 0 "[ . 1 . 2]" 1
77 1 18 GLY H 1 19 CYS H 2.440 . 3.080 2.524 2.245 2.713 . 0 0 "[ . 1 . 2]" 1
78 1 19 CYS H 1 19 CYS QB 2.370 . 2.940 2.345 2.248 2.460 . 0 0 "[ . 1 . 2]" 1
79 1 19 CYS HA 1 20 THR H 2.195 . 2.590 2.122 2.080 2.213 . 0 0 "[ . 1 . 2]" 1
80 1 19 CYS HA 1 29 ASN H 3.030 . 4.260 4.017 2.997 4.465 0.205 5 0 "[ . 1 . 2]" 1
81 1 19 CYS QB 1 20 THR H 2.505 . 3.210 3.155 2.889 3.248 0.038 4 0 "[ . 1 . 2]" 1
82 1 20 THR H 1 20 THR HB 2.580 . 3.360 2.836 2.656 3.496 0.136 17 0 "[ . 1 . 2]" 1
83 1 20 THR H 1 27 THR H 2.640 . 3.480 3.393 3.159 3.519 0.039 16 0 "[ . 1 . 2]" 1
84 1 20 THR H 1 28 ARG HA 3.185 . 4.570 2.966 2.366 4.011 . 0 0 "[ . 1 . 2]" 1
85 1 20 THR HA 1 21 CYS H 2.270 . 2.740 2.268 2.210 2.370 . 0 0 "[ . 1 . 2]" 1
86 1 20 THR HB 1 21 CYS H 2.720 . 3.640 3.588 2.907 3.757 0.117 3 0 "[ . 1 . 2]" 1
87 1 20 THR MG 1 21 CYS H 3.850 . 5.900 2.518 1.893 3.589 . 0 0 "[ . 1 . 2]" 1
88 1 21 CYS H 1 21 CYS HB2 2.425 . 3.050 2.659 2.171 2.759 . 0 0 "[ . 1 . 2]" 1
89 1 21 CYS H 1 21 CYS HB3 2.425 . 3.050 2.460 2.370 2.859 . 0 0 "[ . 1 . 2]" 1
90 1 21 CYS HA 1 22 SER H 2.160 . 2.520 2.127 2.103 2.202 . 0 0 "[ . 1 . 2]" 1
91 1 21 CYS QB 1 22 SER H 3.005 . 4.210 3.755 3.690 3.945 . 0 0 "[ . 1 . 2]" 1
92 1 22 SER H 1 23 TRP H 2.440 . 3.080 3.109 3.004 3.241 0.161 8 0 "[ . 1 . 2]" 1
93 1 22 SER H 1 26 CYS HA 2.660 . 3.520 2.456 2.143 2.701 . 0 0 "[ . 1 . 2]" 1
94 1 22 SER HA 1 23 TRP H 2.365 . 2.930 2.385 2.337 2.429 . 0 0 "[ . 1 . 2]" 1
95 1 22 SER QB 1 27 THR MG 3.440 . 5.080 2.393 1.940 4.425 . 0 0 "[ . 1 . 2]" 1
96 1 23 TRP H 1 23 TRP QB 2.805 . 3.810 2.164 2.150 2.186 . 0 0 "[ . 1 . 2]" 1
97 1 23 TRP HA 1 23 TRP HD1 2.765 . 3.730 3.004 2.922 3.069 . 0 0 "[ . 1 . 2]" 1
98 1 23 TRP HA 1 24 PRO HA 2.130 . 2.460 1.731 1.719 1.758 0.081 12 0 "[ . 1 . 2]" 1
99 1 23 TRP HA 1 25 VAL H 2.675 . 3.550 2.582 2.460 2.657 . 0 0 "[ . 1 . 2]" 1
100 1 23 TRP QB 1 23 TRP HE3 2.960 . 4.120 2.485 2.460 2.510 . 0 0 "[ . 1 . 2]" 1
101 1 23 TRP QB 1 25 VAL H 3.050 . 4.300 4.348 4.273 4.383 0.083 11 0 "[ . 1 . 2]" 1
102 1 23 TRP HD1 1 24 PRO HA 2.815 . 3.830 3.201 3.073 3.298 . 0 0 "[ . 1 . 2]" 1
103 1 23 TRP HE3 1 24 PRO HA 3.060 . 4.320 4.346 4.328 4.369 0.049 4 0 "[ . 1 . 2]" 1
104 1 24 PRO QD 1 25 VAL QG 4.130 . 6.460 2.520 2.383 2.683 . 0 0 "[ . 1 . 2]" 1
105 1 25 VAL H 1 25 VAL HB 2.920 . 4.040 3.876 3.858 3.892 . 0 0 "[ . 1 . 2]" 1
106 1 25 VAL H 1 25 VAL QG 4.050 . 6.300 2.170 2.032 2.308 . 0 0 "[ . 1 . 2]" 1
107 1 25 VAL HA 1 25 VAL HB 2.270 . 2.740 2.522 2.489 2.542 . 0 0 "[ . 1 . 2]" 1
108 1 25 VAL HA 1 26 CYS H 2.160 . 2.520 2.208 2.170 2.271 . 0 0 "[ . 1 . 2]" 1
109 1 25 VAL HB 1 26 CYS H 2.400 . 3.000 2.888 2.740 3.007 0.007 15 0 "[ . 1 . 2]" 1
110 1 25 VAL QG 1 26 CYS H 4.700 . 7.600 3.380 3.309 3.420 . 0 0 "[ . 1 . 2]" 1
111 1 26 CYS H 1 26 CYS HB2 2.750 . 3.700 2.442 2.340 2.524 . 0 0 "[ . 1 . 2]" 1
112 1 26 CYS H 1 26 CYS QB 2.370 . 2.940 2.406 2.311 2.479 . 0 0 "[ . 1 . 2]" 1
113 1 26 CYS H 1 26 CYS HB3 2.750 . 3.700 3.619 3.592 3.635 . 0 0 "[ . 1 . 2]" 1
114 1 26 CYS HA 1 27 THR H 2.180 . 2.560 2.214 2.154 2.272 . 0 0 "[ . 1 . 2]" 1
115 1 26 CYS QB 1 27 THR H 2.665 . 3.530 3.034 2.879 3.267 . 0 0 "[ . 1 . 2]" 1
116 1 27 THR H 1 27 THR MG 3.540 . 5.280 2.468 2.048 4.012 . 0 0 "[ . 1 . 2]" 1
117 1 27 THR HA 1 28 ARG H 2.285 . 2.770 2.405 2.150 2.772 0.002 11 0 "[ . 1 . 2]" 1
118 1 27 THR HB 1 28 ARG H 2.740 . 3.680 3.758 3.555 3.870 0.190 12 0 "[ . 1 . 2]" 1
119 1 27 THR MG 1 28 ARG H 3.725 . 5.650 3.265 2.092 3.859 . 0 0 "[ . 1 . 2]" 1
120 1 28 ARG H 1 28 ARG QD 4.090 . 6.380 4.223 3.381 4.816 . 0 0 "[ . 1 . 2]" 1
121 1 28 ARG H 1 28 ARG QG 3.330 . 4.860 3.278 1.845 4.531 . 0 0 "[ . 1 . 2]" 1
122 1 28 ARG H 1 29 ASN HA 3.370 . 4.940 5.003 4.853 5.134 0.194 4 0 "[ . 1 . 2]" 1
123 1 28 ARG HA 1 29 ASN H 2.255 . 2.710 2.419 2.113 2.933 0.223 19 0 "[ . 1 . 2]" 1
124 1 28 ARG QB 1 29 ASN H 3.545 . 5.290 3.588 1.779 4.030 0.021 5 0 "[ . 1 . 2]" 1
125 1 28 ARG QG 1 29 ASN H 4.075 . 6.350 3.782 1.757 4.858 0.043 19 0 "[ . 1 . 2]" 1
126 1 29 ASN H 1 29 ASN QB 2.575 . 3.350 2.448 2.245 3.033 . 0 0 "[ . 1 . 2]" 1
stop_
save_