Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
578212 | 2mae RC | 19342 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mae
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 224
_Distance_constraint_stats_list.Viol_count 316
_Distance_constraint_stats_list.Viol_total 236.654
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0161
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0374
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASN 0.144 0.023 16 0 "[ . 1 . 2]"
1 3 ARG 0.144 0.023 16 0 "[ . 1 . 2]"
1 4 ARG 0.014 0.014 12 0 "[ . 1 . 2]"
1 5 LYS 0.155 0.017 20 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.033 0.030 19 0 "[ . 1 . 2]"
1 9 TYR 1.160 0.043 13 0 "[ . 1 . 2]"
1 10 LYS 0.616 0.112 6 0 "[ . 1 . 2]"
1 11 LYS 0.517 0.058 7 0 "[ . 1 . 2]"
1 12 VAL 5.287 0.199 2 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ILE 0.206 0.014 19 0 "[ . 1 . 2]"
1 15 LYS 2.005 0.119 7 0 "[ . 1 . 2]"
1 16 GLU 4.893 0.199 2 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.046 0.018 4 0 "[ . 1 . 2]"
1 19 GLU 3.179 0.200 18 0 "[ . 1 . 2]"
1 20 LEU 3.069 0.200 18 0 "[ . 1 . 2]"
1 21 ARG 0.006 0.006 8 0 "[ . 1 . 2]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LEU 0.219 0.063 14 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 THR HA 1 1 THR MG 2.780 . 2.780 2.312 2.257 2.392 . 0 0 "[ . 1 . 2]" 1
2 1 1 THR HA 1 2 ASN H 3.160 . 3.160 2.357 2.191 2.598 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN H 1 2 ASN QB 3.670 . 3.670 2.343 2.094 2.515 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 3 ARG H 3.630 . 3.630 2.822 2.623 2.964 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN H 1 4 ARG H 5.140 . 5.140 4.580 4.367 4.799 . 0 0 "[ . 1 . 2]" 1
6 1 2 ASN HA 1 3 ARG H 3.510 . 3.510 3.511 3.482 3.533 0.023 16 0 "[ . 1 . 2]" 1
7 1 2 ASN HB2 1 3 ARG H 5.500 . 5.500 3.274 2.808 4.049 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASN HB3 1 3 ARG H 5.500 . 5.500 3.609 2.708 4.051 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG HB2 4.080 . 4.080 2.476 2.103 3.667 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG QB 3.430 . 3.430 2.342 2.083 2.519 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG HB3 4.080 . 4.080 3.186 2.566 3.647 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG H 1 3 ARG QG 4.230 . 4.230 3.037 2.161 4.071 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG HA 1 3 ARG HD2 5.500 . 5.500 4.109 2.314 4.899 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG HA 1 3 ARG QD 4.850 . 4.850 3.609 2.283 4.266 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG HA 1 3 ARG HD3 5.500 . 5.500 4.165 2.342 4.885 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG QB 1 4 ARG H 4.310 . 4.310 2.846 2.570 3.775 . 0 0 "[ . 1 . 2]" 1
17 1 3 ARG QG 1 4 ARG H 4.920 . 4.920 4.141 2.830 4.606 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG H 1 4 ARG QB 3.580 . 3.580 2.299 2.150 2.441 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG H 1 4 ARG HD2 5.500 . 5.500 4.676 3.900 5.514 0.014 12 0 "[ . 1 . 2]" 1
20 1 4 ARG H 1 4 ARG HD3 5.500 . 5.500 4.622 4.067 5.124 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG H 1 4 ARG QG 5.010 . 5.010 3.194 2.333 4.099 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG HA 1 4 ARG HD2 5.230 . 5.230 3.255 2.145 4.764 . 0 0 "[ . 1 . 2]" 1
23 1 4 ARG HA 1 4 ARG QD 4.500 . 4.500 2.789 2.060 4.167 . 0 0 "[ . 1 . 2]" 1
24 1 4 ARG HA 1 4 ARG HD3 5.230 . 5.230 3.485 2.076 4.708 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG HA 1 4 ARG QG 3.230 . 3.230 2.635 2.246 2.946 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG QG 1 5 LYS H 4.750 . 4.750 4.173 3.728 4.517 . 0 0 "[ . 1 . 2]" 1
27 1 5 LYS H 1 5 LYS QB 3.310 . 3.310 2.355 2.071 2.706 . 0 0 "[ . 1 . 2]" 1
28 1 5 LYS H 1 5 LYS HD2 5.370 . 5.370 4.508 3.581 5.139 . 0 0 "[ . 1 . 2]" 1
29 1 5 LYS H 1 5 LYS QD 4.580 . 4.580 3.956 2.939 4.497 . 0 0 "[ . 1 . 2]" 1
30 1 5 LYS H 1 5 LYS HD3 5.370 . 5.370 4.486 3.124 5.064 . 0 0 "[ . 1 . 2]" 1
31 1 5 LYS HA 1 5 LYS QE 5.130 . 5.130 4.442 3.978 4.998 . 0 0 "[ . 1 . 2]" 1
32 1 5 LYS HA 1 8 LYS QB 4.330 . 4.330 3.581 2.832 4.176 . 0 0 "[ . 1 . 2]" 1
33 1 5 LYS HA 1 9 TYR HD2 4.680 . 4.680 4.682 4.574 4.697 0.017 20 0 "[ . 1 . 2]" 1
34 1 5 LYS QB 1 5 LYS QE 4.390 . 4.390 3.281 2.140 3.870 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS QB 1 9 TYR HE2 4.400 . 4.400 2.484 2.096 4.082 . 0 0 "[ . 1 . 2]" 1
36 1 7 GLY H 1 8 LYS H 4.020 . 4.020 2.812 2.743 2.869 . 0 0 "[ . 1 . 2]" 1
37 1 8 LYS H 1 8 LYS HB2 3.930 . 3.930 2.573 2.119 2.875 . 0 0 "[ . 1 . 2]" 1
38 1 8 LYS H 1 8 LYS QB 3.370 . 3.370 2.323 2.099 2.471 . 0 0 "[ . 1 . 2]" 1
39 1 8 LYS H 1 8 LYS HB3 3.930 . 3.930 2.954 2.426 3.658 . 0 0 "[ . 1 . 2]" 1
40 1 8 LYS H 1 8 LYS HD2 5.500 . 5.500 5.113 4.289 5.472 . 0 0 "[ . 1 . 2]" 1
41 1 8 LYS H 1 8 LYS HD3 5.500 . 5.500 4.807 4.147 5.162 . 0 0 "[ . 1 . 2]" 1
42 1 8 LYS H 1 8 LYS HG2 5.420 . 5.420 4.177 3.313 4.636 . 0 0 "[ . 1 . 2]" 1
43 1 8 LYS H 1 8 LYS QG 4.680 . 4.680 3.529 2.403 4.063 . 0 0 "[ . 1 . 2]" 1
44 1 8 LYS H 1 8 LYS HG3 5.420 . 5.420 3.930 2.451 4.683 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS H 1 9 TYR H 3.880 . 3.880 2.654 2.526 2.721 . 0 0 "[ . 1 . 2]" 1
46 1 8 LYS H 1 9 TYR HA 5.310 . 5.310 5.264 5.117 5.312 0.002 5 0 "[ . 1 . 2]" 1
47 1 8 LYS HA 1 12 VAL H 5.500 . 5.500 4.613 4.200 5.292 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS HA 1 12 VAL MG2 4.430 . 4.430 4.080 3.556 4.460 0.030 19 0 "[ . 1 . 2]" 1
49 1 8 LYS QB 1 8 LYS QE 4.220 . 4.220 3.155 2.033 3.675 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS QB 1 9 TYR HD1 5.340 . 5.340 4.458 3.807 5.073 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS QB 1 9 TYR HD2 5.340 . 5.340 3.847 3.338 4.602 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS QB 1 9 TYR HE2 5.160 . 5.160 4.114 3.548 4.978 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS HB2 1 8 LYS HE2 5.500 . 5.500 4.485 3.114 4.965 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS HB2 1 8 LYS HE3 5.500 . 5.500 4.254 2.379 4.804 . 0 0 "[ . 1 . 2]" 1
55 1 8 LYS HB3 1 8 LYS HE2 5.500 . 5.500 4.151 2.076 4.822 . 0 0 "[ . 1 . 2]" 1
56 1 8 LYS HB3 1 8 LYS HE3 5.500 . 5.500 3.873 2.101 4.820 . 0 0 "[ . 1 . 2]" 1
57 1 8 LYS QE 1 8 LYS QG 3.180 . 3.180 2.319 2.071 2.837 . 0 0 "[ . 1 . 2]" 1
58 1 8 LYS QG 1 9 TYR H 4.720 . 4.720 3.661 3.120 4.360 . 0 0 "[ . 1 . 2]" 1
59 1 8 LYS HG2 1 9 TYR H 5.500 . 5.500 4.057 3.193 4.997 . 0 0 "[ . 1 . 2]" 1
60 1 8 LYS HG3 1 9 TYR H 5.500 . 5.500 4.474 3.415 4.929 . 0 0 "[ . 1 . 2]" 1
61 1 9 TYR H 1 9 TYR HB2 3.820 . 3.820 2.592 2.506 2.694 . 0 0 "[ . 1 . 2]" 1
62 1 9 TYR H 1 9 TYR HB3 3.760 . 3.760 3.579 3.532 3.615 . 0 0 "[ . 1 . 2]" 1
63 1 9 TYR H 1 9 TYR HD2 3.370 . 3.370 2.602 2.169 3.194 . 0 0 "[ . 1 . 2]" 1
64 1 9 TYR H 1 12 VAL MG2 4.500 . 4.500 4.494 4.279 4.534 0.034 3 0 "[ . 1 . 2]" 1
65 1 9 TYR HA 1 9 TYR HD1 2.980 . 2.980 2.593 2.308 2.933 . 0 0 "[ . 1 . 2]" 1
66 1 9 TYR HA 1 9 TYR HE1 5.070 . 5.070 4.794 4.660 4.961 . 0 0 "[ . 1 . 2]" 1
67 1 9 TYR HA 1 12 VAL H 4.240 . 4.240 3.090 2.912 3.311 . 0 0 "[ . 1 . 2]" 1
68 1 9 TYR HA 1 12 VAL HB 3.500 . 3.500 2.472 2.217 3.191 . 0 0 "[ . 1 . 2]" 1
69 1 9 TYR HA 1 12 VAL MG2 3.350 . 3.350 2.801 2.415 3.097 . 0 0 "[ . 1 . 2]" 1
70 1 9 TYR HB2 1 9 TYR HD2 2.870 . 2.870 2.346 2.284 2.431 . 0 0 "[ . 1 . 2]" 1
71 1 9 TYR HB2 1 9 TYR HE2 4.790 . 4.790 4.680 4.650 4.731 . 0 0 "[ . 1 . 2]" 1
72 1 9 TYR HB2 1 10 LYS H 4.130 . 4.130 2.710 2.542 2.914 . 0 0 "[ . 1 . 2]" 1
73 1 9 TYR HB3 1 9 TYR HD1 2.950 . 2.950 2.661 2.511 2.883 . 0 0 "[ . 1 . 2]" 1
74 1 9 TYR HB3 1 9 TYR HE1 5.040 . 5.040 4.852 4.779 4.973 . 0 0 "[ . 1 . 2]" 1
75 1 9 TYR HB3 1 10 LYS H 4.280 . 4.280 3.854 3.683 3.989 . 0 0 "[ . 1 . 2]" 1
76 1 9 TYR HD1 1 12 VAL HB 4.620 . 4.620 3.974 3.699 4.610 . 0 0 "[ . 1 . 2]" 1
77 1 9 TYR HD1 1 12 VAL MG1 5.090 . 5.090 4.307 4.032 5.064 . 0 0 "[ . 1 . 2]" 1
78 1 9 TYR HD1 1 12 VAL MG2 3.770 . 3.770 3.788 3.668 3.813 0.043 13 0 "[ . 1 . 2]" 1
79 1 9 TYR HD2 1 10 LYS H 4.960 . 4.960 4.129 3.989 4.323 . 0 0 "[ . 1 . 2]" 1
80 1 9 TYR HD2 1 10 LYS HB2 5.500 . 5.500 5.514 5.506 5.520 0.020 14 0 "[ . 1 . 2]" 1
81 1 9 TYR HE1 1 12 VAL MG2 5.350 . 5.350 5.081 4.873 5.287 . 0 0 "[ . 1 . 2]" 1
82 1 10 LYS H 1 10 LYS HB2 3.280 . 3.280 2.214 1.918 2.366 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS H 1 10 LYS QD 4.070 . 4.070 4.003 3.788 4.182 0.112 6 0 "[ . 1 . 2]" 1
84 1 10 LYS H 1 10 LYS HG2 5.500 . 5.500 4.468 3.600 4.689 . 0 0 "[ . 1 . 2]" 1
85 1 10 LYS H 1 10 LYS QG 4.770 . 4.770 3.975 3.420 4.093 . 0 0 "[ . 1 . 2]" 1
86 1 10 LYS H 1 10 LYS HG3 5.500 . 5.500 4.485 4.268 4.571 . 0 0 "[ . 1 . 2]" 1
87 1 10 LYS HA 1 10 LYS HD2 4.750 . 4.750 2.601 1.979 3.419 . 0 0 "[ . 1 . 2]" 1
88 1 10 LYS HA 1 10 LYS QD 4.160 . 4.160 2.385 1.947 3.272 . 0 0 "[ . 1 . 2]" 1
89 1 10 LYS HA 1 10 LYS HD3 4.750 . 4.750 3.387 1.968 4.338 . 0 0 "[ . 1 . 2]" 1
90 1 10 LYS HA 1 10 LYS HE2 5.500 . 5.500 3.746 1.924 4.843 . 0 0 "[ . 1 . 2]" 1
91 1 10 LYS HA 1 10 LYS HE3 5.500 . 5.500 4.197 3.476 4.745 . 0 0 "[ . 1 . 2]" 1
92 1 10 LYS HA 1 10 LYS QG 3.740 . 3.740 2.643 2.216 2.895 . 0 0 "[ . 1 . 2]" 1
93 1 10 LYS HA 1 12 VAL H 5.500 . 5.500 4.267 3.934 4.415 . 0 0 "[ . 1 . 2]" 1
94 1 10 LYS HA 1 13 GLU H 4.080 . 4.080 3.360 3.185 3.594 . 0 0 "[ . 1 . 2]" 1
95 1 10 LYS HA 1 13 GLU QB 4.190 . 4.190 2.649 2.409 3.043 . 0 0 "[ . 1 . 2]" 1
96 1 10 LYS HB3 1 11 LYS H 5.110 . 5.110 2.985 2.783 3.303 . 0 0 "[ . 1 . 2]" 1
97 1 10 LYS QG 1 11 LYS H 5.340 . 5.340 4.293 4.078 4.811 . 0 0 "[ . 1 . 2]" 1
98 1 11 LYS H 1 11 LYS QB 3.300 . 3.300 2.306 2.111 2.549 . 0 0 "[ . 1 . 2]" 1
99 1 11 LYS H 1 11 LYS QD 4.220 . 4.220 3.962 3.303 4.245 0.025 7 0 "[ . 1 . 2]" 1
100 1 11 LYS H 1 12 VAL H 3.740 . 3.740 2.438 2.367 2.567 . 0 0 "[ . 1 . 2]" 1
101 1 11 LYS H 1 12 VAL HB 5.140 . 5.140 4.657 4.466 4.968 . 0 0 "[ . 1 . 2]" 1
102 1 11 LYS H 1 12 VAL MG2 4.740 . 4.740 3.936 3.765 4.074 . 0 0 "[ . 1 . 2]" 1
103 1 11 LYS HA 1 11 LYS HD2 4.740 . 4.740 2.943 2.019 4.650 . 0 0 "[ . 1 . 2]" 1
104 1 11 LYS HA 1 11 LYS QD 4.120 . 4.120 2.590 1.989 3.989 . 0 0 "[ . 1 . 2]" 1
105 1 11 LYS HA 1 11 LYS HD3 4.740 . 4.740 3.470 2.048 4.601 . 0 0 "[ . 1 . 2]" 1
106 1 11 LYS HA 1 12 VAL MG2 4.940 . 4.940 4.963 4.944 4.998 0.058 7 0 "[ . 1 . 2]" 1
107 1 11 LYS HB2 1 12 VAL H 4.190 . 4.190 3.301 2.756 4.185 . 0 0 "[ . 1 . 2]" 1
108 1 11 LYS HB3 1 12 VAL H 4.190 . 4.190 3.363 2.560 4.151 . 0 0 "[ . 1 . 2]" 1
109 1 12 VAL H 1 12 VAL HB 3.430 . 3.430 2.478 2.389 2.675 . 0 0 "[ . 1 . 2]" 1
110 1 12 VAL H 1 12 VAL MG1 4.110 . 4.110 3.784 3.721 3.833 . 0 0 "[ . 1 . 2]" 1
111 1 12 VAL H 1 12 VAL MG2 2.980 . 2.980 2.217 2.038 2.335 . 0 0 "[ . 1 . 2]" 1
112 1 12 VAL HA 1 12 VAL MG1 2.950 . 2.950 2.396 2.312 2.464 . 0 0 "[ . 1 . 2]" 1
113 1 12 VAL HA 1 12 VAL MG2 2.740 . 2.740 2.339 2.248 2.461 . 0 0 "[ . 1 . 2]" 1
114 1 12 VAL HA 1 16 GLU H 4.250 . 4.250 3.342 2.817 3.590 . 0 0 "[ . 1 . 2]" 1
115 1 12 VAL HB 1 13 GLU H 4.400 . 4.400 2.830 2.471 3.011 . 0 0 "[ . 1 . 2]" 1
116 1 12 VAL MG1 1 16 GLU H 4.140 . 4.140 2.971 2.717 3.152 . 0 0 "[ . 1 . 2]" 1
117 1 12 VAL MG1 1 16 GLU HA 3.970 . 3.970 4.105 4.043 4.169 0.199 2 0 "[ . 1 . 2]" 1
118 1 12 VAL MG1 1 16 GLU HB2 3.810 . 3.810 2.972 1.842 3.788 . 0 0 "[ . 1 . 2]" 1
119 1 12 VAL MG2 1 16 GLU H 4.700 . 4.700 4.742 4.334 4.820 0.120 13 0 "[ . 1 . 2]" 1
120 1 13 GLU H 1 13 GLU QB 3.550 . 3.550 2.141 2.093 2.180 . 0 0 "[ . 1 . 2]" 1
121 1 13 GLU H 1 13 GLU QG 4.400 . 4.400 3.937 3.899 3.963 . 0 0 "[ . 1 . 2]" 1
122 1 13 GLU H 1 14 ILE H 3.460 . 3.460 2.803 2.725 2.889 . 0 0 "[ . 1 . 2]" 1
123 1 13 GLU H 1 14 ILE MD 5.280 . 5.280 5.143 5.079 5.237 . 0 0 "[ . 1 . 2]" 1
124 1 13 GLU H 1 14 ILE HG12 4.510 . 4.510 4.320 4.205 4.477 . 0 0 "[ . 1 . 2]" 1
125 1 13 GLU HA 1 13 GLU QG 3.400 . 3.400 2.509 2.423 2.598 . 0 0 "[ . 1 . 2]" 1
126 1 13 GLU QB 1 14 ILE H 4.060 . 4.060 2.637 2.474 2.885 . 0 0 "[ . 1 . 2]" 1
127 1 13 GLU HB2 1 14 ILE H 4.790 . 4.790 3.885 3.800 3.996 . 0 0 "[ . 1 . 2]" 1
128 1 13 GLU HB3 1 14 ILE H 4.790 . 4.790 2.684 2.506 2.959 . 0 0 "[ . 1 . 2]" 1
129 1 13 GLU QG 1 14 ILE HA 4.910 . 4.910 3.898 3.697 4.226 . 0 0 "[ . 1 . 2]" 1
130 1 14 ILE H 1 14 ILE HB 3.630 . 3.630 2.529 2.508 2.546 . 0 0 "[ . 1 . 2]" 1
131 1 14 ILE H 1 14 ILE MD 4.630 . 4.630 3.328 3.237 3.479 . 0 0 "[ . 1 . 2]" 1
132 1 14 ILE H 1 14 ILE HG12 3.610 . 3.610 2.221 2.101 2.465 . 0 0 "[ . 1 . 2]" 1
133 1 14 ILE H 1 14 ILE MG 4.440 . 4.440 3.825 3.808 3.849 . 0 0 "[ . 1 . 2]" 1
134 1 14 ILE H 1 15 LYS HB2 4.340 . 4.340 4.318 4.153 4.354 0.014 19 0 "[ . 1 . 2]" 1
135 1 14 ILE HA 1 14 ILE MD 2.720 . 2.720 2.177 2.155 2.194 . 0 0 "[ . 1 . 2]" 1
136 1 14 ILE HA 1 14 ILE HG12 3.170 . 3.170 3.175 3.172 3.179 0.009 5 0 "[ . 1 . 2]" 1
137 1 15 LYS H 1 15 LYS HB2 3.570 . 3.570 2.199 1.964 2.514 . 0 0 "[ . 1 . 2]" 1
138 1 15 LYS H 1 15 LYS QD 4.010 . 4.010 4.024 3.666 4.129 0.119 7 0 "[ . 1 . 2]" 1
139 1 15 LYS H 1 15 LYS HG2 4.520 . 4.520 3.921 3.048 4.532 0.012 6 0 "[ . 1 . 2]" 1
140 1 15 LYS H 1 15 LYS QG 3.980 . 3.980 3.433 2.698 4.018 0.038 18 0 "[ . 1 . 2]" 1
141 1 15 LYS H 1 15 LYS HG3 4.520 . 4.520 4.020 2.766 4.528 0.008 17 0 "[ . 1 . 2]" 1
142 1 15 LYS H 1 16 GLU H 3.910 . 3.910 2.561 2.440 2.714 . 0 0 "[ . 1 . 2]" 1
143 1 15 LYS H 1 16 GLU HB2 4.490 . 4.490 4.505 4.492 4.516 0.026 11 0 "[ . 1 . 2]" 1
144 1 15 LYS HA 1 15 LYS QD 4.830 . 4.830 2.556 1.834 4.044 . 0 0 "[ . 1 . 2]" 1
145 1 15 LYS HA 1 15 LYS HG2 4.180 . 4.180 3.013 2.186 3.846 . 0 0 "[ . 1 . 2]" 1
146 1 15 LYS HA 1 15 LYS HG3 4.180 . 4.180 3.133 2.175 3.692 . 0 0 "[ . 1 . 2]" 1
147 1 15 LYS HB2 1 16 GLU H 4.110 . 4.110 3.025 2.564 3.568 . 0 0 "[ . 1 . 2]" 1
148 1 15 LYS HB2 1 16 GLU QG 4.280 . 4.280 4.219 3.784 4.342 0.062 15 0 "[ . 1 . 2]" 1
149 1 15 LYS HB3 1 16 GLU QG 4.950 . 4.950 3.525 2.647 4.609 . 0 0 "[ . 1 . 2]" 1
150 1 16 GLU H 1 16 GLU HB2 3.650 . 3.650 2.270 2.046 2.499 . 0 0 "[ . 1 . 2]" 1
151 1 16 GLU H 1 16 GLU HB3 3.800 . 3.800 3.532 3.391 3.623 . 0 0 "[ . 1 . 2]" 1
152 1 16 GLU H 1 16 GLU HG2 4.350 . 4.350 2.898 1.952 4.255 . 0 0 "[ . 1 . 2]" 1
153 1 16 GLU H 1 16 GLU QG 3.660 . 3.660 2.450 1.941 3.304 . 0 0 "[ . 1 . 2]" 1
154 1 16 GLU H 1 16 GLU HG3 4.350 . 4.350 3.372 2.381 4.175 . 0 0 "[ . 1 . 2]" 1
155 1 16 GLU H 1 17 LEU H 3.740 . 3.740 2.749 2.469 2.978 . 0 0 "[ . 1 . 2]" 1
156 1 16 GLU H 1 17 LEU QB 5.500 . 5.500 4.579 4.191 4.971 . 0 0 "[ . 1 . 2]" 1
157 1 16 GLU H 1 18 GLY H 3.880 . 3.880 3.778 3.481 3.885 0.005 5 0 "[ . 1 . 2]" 1
158 1 16 GLU HA 1 16 GLU QG 3.620 . 3.620 2.578 2.134 2.978 . 0 0 "[ . 1 . 2]" 1
159 1 16 GLU HA 1 18 GLY H 4.200 . 4.200 4.085 3.843 4.218 0.018 4 0 "[ . 1 . 2]" 1
160 1 16 GLU HA 1 19 GLU H 4.260 . 4.260 3.690 3.326 4.088 . 0 0 "[ . 1 . 2]" 1
161 1 16 GLU HB2 1 18 GLY H 5.390 . 5.390 4.648 4.373 4.898 . 0 0 "[ . 1 . 2]" 1
162 1 17 LEU H 1 17 LEU QB 3.630 . 3.630 2.268 2.089 2.449 . 0 0 "[ . 1 . 2]" 1
163 1 17 LEU HA 1 17 LEU MD1 4.780 . 4.780 2.824 2.124 3.919 . 0 0 "[ . 1 . 2]" 1
164 1 17 LEU HA 1 17 LEU QD 4.100 . 4.100 2.237 1.992 3.091 . 0 0 "[ . 1 . 2]" 1
165 1 17 LEU HA 1 17 LEU MD2 4.780 . 4.780 3.025 2.107 3.905 . 0 0 "[ . 1 . 2]" 1
166 1 17 LEU HA 1 17 LEU HG 4.170 . 4.170 3.220 2.487 3.798 . 0 0 "[ . 1 . 2]" 1
167 1 17 LEU QB 1 18 GLY H 4.580 . 4.580 2.873 2.733 2.952 . 0 0 "[ . 1 . 2]" 1
168 1 17 LEU QD 1 20 LEU QB 5.080 . 5.080 3.481 2.586 4.942 . 0 0 "[ . 1 . 2]" 1
169 1 18 GLY H 1 19 GLU H 4.300 . 4.300 2.662 2.537 2.751 . 0 0 "[ . 1 . 2]" 1
170 1 19 GLU H 1 19 GLU HB2 3.890 . 3.890 2.437 1.930 2.817 . 0 0 "[ . 1 . 2]" 1
171 1 19 GLU H 1 19 GLU QB 3.220 . 3.220 2.391 1.914 2.726 . 0 0 "[ . 1 . 2]" 1
172 1 19 GLU H 1 19 GLU HB3 3.890 . 3.890 3.526 3.038 3.656 . 0 0 "[ . 1 . 2]" 1
173 1 19 GLU H 1 19 GLU HG2 4.340 . 4.340 2.876 1.950 4.293 . 0 0 "[ . 1 . 2]" 1
174 1 19 GLU H 1 19 GLU QG 3.730 . 3.730 2.606 1.941 3.813 0.083 6 0 "[ . 1 . 2]" 1
175 1 19 GLU H 1 19 GLU HG3 4.340 . 4.340 3.465 2.016 4.340 0.000 18 0 "[ . 1 . 2]" 1
176 1 19 GLU H 1 20 LEU H 3.980 . 3.980 2.531 2.343 2.692 . 0 0 "[ . 1 . 2]" 1
177 1 19 GLU H 1 20 LEU HA 5.500 . 5.500 5.204 4.982 5.329 . 0 0 "[ . 1 . 2]" 1
178 1 19 GLU H 1 20 LEU QD 4.930 . 4.930 3.776 3.366 4.326 . 0 0 "[ . 1 . 2]" 1
179 1 19 GLU HA 1 19 GLU QG 3.620 . 3.620 2.746 2.298 3.260 . 0 0 "[ . 1 . 2]" 1
180 1 19 GLU HA 1 20 LEU QD 4.690 . 4.690 4.524 4.269 4.717 0.027 7 0 "[ . 1 . 2]" 1
181 1 19 GLU QB 1 20 LEU H 4.140 . 4.140 2.586 2.369 2.733 . 0 0 "[ . 1 . 2]" 1
182 1 19 GLU QB 1 20 LEU HA 4.330 . 4.330 3.819 3.645 3.973 . 0 0 "[ . 1 . 2]" 1
183 1 19 GLU QB 1 20 LEU QD 3.730 . 3.730 2.460 2.313 2.597 . 0 0 "[ . 1 . 2]" 1
184 1 19 GLU QB 1 26 LEU QD 4.610 . 4.610 2.494 1.994 3.483 . 0 0 "[ . 1 . 2]" 1
185 1 19 GLU QG 1 20 LEU QD 3.740 . 3.740 3.888 3.817 3.940 0.200 18 0 "[ . 1 . 2]" 1
186 1 20 LEU H 1 20 LEU QB 3.340 . 3.340 2.451 2.192 2.748 . 0 0 "[ . 1 . 2]" 1
187 1 20 LEU H 1 20 LEU QD 4.060 . 4.060 2.371 2.020 2.795 . 0 0 "[ . 1 . 2]" 1
188 1 20 LEU H 1 26 LEU HA 4.900 . 4.900 4.810 4.507 4.913 0.013 4 0 "[ . 1 . 2]" 1
189 1 20 LEU HA 1 20 LEU QD 3.090 . 3.090 2.415 2.074 2.907 . 0 0 "[ . 1 . 2]" 1
190 1 20 LEU HA 1 26 LEU H 5.500 . 5.500 4.857 4.408 5.313 . 0 0 "[ . 1 . 2]" 1
191 1 20 LEU HA 1 26 LEU QD 4.020 . 4.020 2.641 2.084 3.674 . 0 0 "[ . 1 . 2]" 1
192 1 20 LEU HA 1 26 LEU HG 4.600 . 4.600 4.228 2.685 4.613 0.013 14 0 "[ . 1 . 2]" 1
193 1 20 LEU QB 1 21 ARG H 5.470 . 5.470 2.807 2.427 3.027 . 0 0 "[ . 1 . 2]" 1
194 1 20 LEU QB 1 26 LEU QD 5.440 . 5.440 3.902 3.242 4.493 . 0 0 "[ . 1 . 2]" 1
195 1 21 ARG H 1 21 ARG HD2 5.500 . 5.500 4.633 3.713 5.506 0.006 8 0 "[ . 1 . 2]" 1
196 1 21 ARG H 1 21 ARG HD3 5.500 . 5.500 4.748 3.620 5.295 . 0 0 "[ . 1 . 2]" 1
197 1 21 ARG H 1 21 ARG HG2 5.130 . 5.130 4.156 2.227 4.675 . 0 0 "[ . 1 . 2]" 1
198 1 21 ARG H 1 21 ARG QG 4.390 . 4.390 3.565 2.208 4.113 . 0 0 "[ . 1 . 2]" 1
199 1 21 ARG H 1 21 ARG HG3 5.130 . 5.130 4.021 2.346 4.579 . 0 0 "[ . 1 . 2]" 1
200 1 21 ARG HA 1 21 ARG QG 3.500 . 3.500 2.605 2.007 3.482 . 0 0 "[ . 1 . 2]" 1
201 1 21 ARG QG 1 22 LYS H 5.200 . 5.200 4.263 2.779 4.839 . 0 0 "[ . 1 . 2]" 1
202 1 22 LYS H 1 22 LYS QB 3.430 . 3.430 2.320 2.129 2.684 . 0 0 "[ . 1 . 2]" 1
203 1 22 LYS H 1 22 LYS QD 5.340 . 5.340 4.137 3.106 4.815 . 0 0 "[ . 1 . 2]" 1
204 1 22 LYS H 1 22 LYS HG2 4.640 . 4.640 3.847 2.271 4.586 . 0 0 "[ . 1 . 2]" 1
205 1 22 LYS H 1 22 LYS HG3 4.640 . 4.640 3.414 1.983 4.509 . 0 0 "[ . 1 . 2]" 1
206 1 22 LYS H 1 23 GLU H 3.370 . 3.370 2.483 2.387 2.546 . 0 0 "[ . 1 . 2]" 1
207 1 22 LYS QB 1 23 GLU H 3.990 . 3.990 2.856 2.519 3.680 . 0 0 "[ . 1 . 2]" 1
208 1 23 GLU H 1 23 GLU QB 3.470 . 3.470 3.290 3.180 3.367 . 0 0 "[ . 1 . 2]" 1
209 1 23 GLU H 1 23 GLU HG2 4.610 . 4.610 3.637 3.461 3.796 . 0 0 "[ . 1 . 2]" 1
210 1 23 GLU H 1 23 GLU QG 3.730 . 3.730 2.834 2.656 3.079 . 0 0 "[ . 1 . 2]" 1
211 1 23 GLU H 1 23 GLU HG3 4.610 . 4.610 2.962 2.727 3.301 . 0 0 "[ . 1 . 2]" 1
212 1 23 GLU HA 1 23 GLU QG 3.710 . 3.710 2.282 2.181 2.339 . 0 0 "[ . 1 . 2]" 1
213 1 23 GLU QB 1 24 PRO HA 3.850 . 3.850 2.152 2.056 2.283 . 0 0 "[ . 1 . 2]" 1
214 1 23 GLU HB2 1 24 PRO HA 4.550 . 4.550 3.786 3.711 3.887 . 0 0 "[ . 1 . 2]" 1
215 1 23 GLU HB3 1 24 PRO HA 4.550 . 4.550 2.165 2.066 2.300 . 0 0 "[ . 1 . 2]" 1
216 1 24 PRO QB 1 25 SER H 3.920 . 3.920 2.818 2.300 3.221 . 0 0 "[ . 1 . 2]" 1
217 1 24 PRO QD 1 25 SER H 4.280 . 4.280 2.813 2.353 3.109 . 0 0 "[ . 1 . 2]" 1
218 1 24 PRO HG2 1 25 SER H 3.660 . 3.660 1.924 1.767 2.226 . 0 0 "[ . 1 . 2]" 1
219 1 25 SER H 1 26 LEU H 4.510 . 4.510 2.433 2.286 2.649 . 0 0 "[ . 1 . 2]" 1
220 1 26 LEU H 1 26 LEU QB 3.160 . 3.160 2.797 2.579 3.223 0.063 14 0 "[ . 1 . 2]" 1
221 1 26 LEU H 1 26 LEU QD 4.460 . 4.460 3.830 2.423 4.050 . 0 0 "[ . 1 . 2]" 1
222 1 26 LEU H 1 26 LEU HG 4.300 . 4.300 3.916 2.543 4.310 0.010 10 0 "[ . 1 . 2]" 1
223 1 26 LEU HA 1 26 LEU QD 3.630 . 3.630 2.386 2.125 3.444 . 0 0 "[ . 1 . 2]" 1
224 1 26 LEU HA 1 26 LEU HG 3.630 . 3.630 3.192 2.423 3.643 0.013 15 0 "[ . 1 . 2]" 1
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