Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598187 | 2n6g RC | 25763 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n6g
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 352
_Distance_constraint_stats_list.Viol_count 342
_Distance_constraint_stats_list.Viol_total 72.172
_Distance_constraint_stats_list.Viol_max 0.079
_Distance_constraint_stats_list.Viol_rms 0.0032
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0106
_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 5 MET 0.416 0.041 12 0 "[ . 1 . 2]"
1 6 SER 0.298 0.079 13 0 "[ . 1 . 2]"
1 7 ILE 0.241 0.079 13 0 "[ . 1 . 2]"
1 8 ASN 0.001 0.001 17 0 "[ . 1 . 2]"
1 13 ASP 0.174 0.046 7 0 "[ . 1 . 2]"
1 14 ASN 0.174 0.046 7 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.065 0.030 20 0 "[ . 1 . 2]"
1 19 VAL 0.479 0.047 17 0 "[ . 1 . 2]"
1 20 LEU 0.103 0.014 20 0 "[ . 1 . 2]"
1 21 VAL 0.036 0.011 11 0 "[ . 1 . 2]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.060 0.014 20 0 "[ . 1 . 2]"
1 30 TRP 0.225 0.028 9 0 "[ . 1 . 2]"
1 32 ALA 0.009 0.004 3 0 "[ . 1 . 2]"
1 33 PHE 0.019 0.011 14 0 "[ . 1 . 2]"
1 34 ALA 0.042 0.011 14 0 "[ . 1 . 2]"
1 35 ASP 0.000 0.000 19 0 "[ . 1 . 2]"
1 36 VAL 0.200 0.017 8 0 "[ . 1 . 2]"
1 37 PRO 0.145 0.018 13 0 "[ . 1 . 2]"
1 38 ALA 0.023 0.008 15 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 TRP 0.241 0.018 13 0 "[ . 1 . 2]"
1 41 ARG 0.049 0.029 15 0 "[ . 1 . 2]"
1 42 VAL 0.071 0.016 13 0 "[ . 1 . 2]"
1 43 VAL 0.047 0.009 4 0 "[ . 1 . 2]"
1 44 HIS 0.017 0.008 17 0 "[ . 1 . 2]"
1 46 GLU 0.188 0.030 20 0 "[ . 1 . 2]"
1 47 ALA 0.312 0.044 20 0 "[ . 1 . 2]"
1 48 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 0.078 0.019 10 0 "[ . 1 . 2]"
1 50 ALA 0.009 0.006 6 0 "[ . 1 . 2]"
1 51 ALA 0.242 0.044 20 0 "[ . 1 . 2]"
1 52 CYS 0.093 0.020 12 0 "[ . 1 . 2]"
1 53 LEU 0.128 0.019 10 0 "[ . 1 . 2]"
1 54 GLU 0.045 0.013 6 0 "[ . 1 . 2]"
1 55 TYR 0.568 0.047 17 0 "[ . 1 . 2]"
1 56 ILE 0.221 0.019 4 0 "[ . 1 . 2]"
1 57 GLU 0.202 0.019 4 0 "[ . 1 . 2]"
1 58 GLU 0.140 0.042 17 0 "[ . 1 . 2]"
1 59 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 TRP 0.081 0.011 11 0 "[ . 1 . 2]"
1 63 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 LYS 0.258 0.059 17 0 "[ . 1 . 2]"
1 72 LEU 0.154 0.029 9 0 "[ . 1 . 2]"
1 73 ALA 0.105 0.021 7 0 "[ . 1 . 2]"
1 74 THR 0.027 0.014 10 0 "[ . 1 . 2]"
1 75 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 ARG 0.145 0.021 7 0 "[ . 1 . 2]"
1 77 GLY 0.132 0.021 7 0 "[ . 1 . 2]"
1 78 PHE 0.151 0.018 6 0 "[ . 1 . 2]"
1 79 ASP 0.220 0.029 13 0 "[ . 1 . 2]"
1 80 GLN 0.151 0.029 13 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 5 MET HA 1 71 LYS H 4.820 . 4.820 4.026 2.509 4.823 0.003 1 0 "[ . 1 . 2]" 1
2 1 5 MET HA 1 5 MET ME 3.140 . 3.140 2.589 1.793 3.163 0.023 6 0 "[ . 1 . 2]" 1
3 1 7 ILE HA 1 7 ILE MG 3.410 . 3.410 2.402 2.362 2.442 . 0 0 "[ . 1 . 2]" 1
4 1 7 ILE H 1 7 ILE HG12 3.980 . 3.980 3.020 2.033 3.990 0.010 11 0 "[ . 1 . 2]" 1
5 1 7 ILE HG13 1 7 ILE MG 3.370 . 3.370 2.836 2.348 3.228 . 0 0 "[ . 1 . 2]" 1
6 1 7 ILE HG12 1 7 ILE MG 3.370 . 3.370 2.782 2.399 3.218 . 0 0 "[ . 1 . 2]" 1
7 1 7 ILE H 1 7 ILE MG 3.890 . 3.890 3.813 3.773 3.908 0.018 11 0 "[ . 1 . 2]" 1
8 1 14 ASN H 1 14 ASN HB2 4.090 . 4.090 2.746 2.308 3.663 . 0 0 "[ . 1 . 2]" 1
9 1 13 ASP HB3 1 14 ASN H 4.100 . 4.100 3.284 2.067 4.105 0.005 15 0 "[ . 1 . 2]" 1
10 1 13 ASP HB2 1 14 ASN H 4.100 . 4.100 3.565 2.209 4.119 0.019 10 0 "[ . 1 . 2]" 1
11 1 16 SER HB2 1 17 PHE H 5.100 . 5.100 3.596 2.011 4.514 . 0 0 "[ . 1 . 2]" 1
12 1 16 SER HB3 1 17 PHE H 5.100 . 5.100 3.581 2.297 4.465 . 0 0 "[ . 1 . 2]" 1
13 1 25 GLU HG2 1 26 GLN H 5.500 . 5.500 5.196 4.883 5.313 . 0 0 "[ . 1 . 2]" 1
14 1 25 GLU HG3 1 26 GLN H 5.500 . 5.500 4.886 4.731 5.176 . 0 0 "[ . 1 . 2]" 1
15 1 58 GLU H 1 58 GLU HB3 3.710 . 3.710 3.100 2.498 3.622 . 0 0 "[ . 1 . 2]" 1
16 1 58 GLU H 1 58 GLU HB2 3.710 . 3.710 2.453 2.237 3.615 . 0 0 "[ . 1 . 2]" 1
17 1 55 TYR HA 1 58 GLU HB2 4.500 . 4.500 3.252 2.193 4.508 0.008 17 0 "[ . 1 . 2]" 1
18 1 55 TYR HA 1 58 GLU HB3 4.500 . 4.500 3.689 2.197 4.521 0.021 20 0 "[ . 1 . 2]" 1
19 1 35 ASP H 1 35 ASP HB3 3.800 . 3.800 3.163 2.410 3.686 . 0 0 "[ . 1 . 2]" 1
20 1 35 ASP HB2 1 36 VAL H 4.430 . 4.430 3.917 2.995 4.430 . 0 0 "[ . 1 . 2]" 1
21 1 35 ASP HB3 1 36 VAL H 4.430 . 4.430 3.582 2.980 4.341 . 0 0 "[ . 1 . 2]" 1
22 1 36 VAL H 1 36 VAL HB 3.730 . 3.730 2.654 2.513 2.858 . 0 0 "[ . 1 . 2]" 1
23 1 36 VAL H 1 36 VAL MG1 4.060 . 4.060 3.440 1.890 3.897 . 0 0 "[ . 1 . 2]" 1
24 1 38 ALA H 1 38 ALA MB 3.050 . 3.050 2.236 2.215 2.269 . 0 0 "[ . 1 . 2]" 1
25 1 38 ALA MB 1 39 GLY H 3.830 . 3.830 2.704 2.540 3.089 . 0 0 "[ . 1 . 2]" 1
26 1 41 ARG HB2 1 42 VAL H 5.130 . 5.130 4.165 3.294 4.476 . 0 0 "[ . 1 . 2]" 1
27 1 41 ARG HB3 1 42 VAL H 5.130 . 5.130 3.928 3.302 4.295 . 0 0 "[ . 1 . 2]" 1
28 1 41 ARG H 1 41 ARG HG2 4.890 . 4.890 3.998 1.964 4.919 0.029 15 0 "[ . 1 . 2]" 1
29 1 41 ARG H 1 41 ARG HG3 4.890 . 4.890 4.216 2.781 4.854 . 0 0 "[ . 1 . 2]" 1
30 1 43 VAL H 1 43 VAL MG1 3.980 . 3.980 2.654 1.960 3.837 . 0 0 "[ . 1 . 2]" 1
31 1 43 VAL MG1 1 44 HIS H 4.310 . 4.310 3.168 2.210 4.165 . 0 0 "[ . 1 . 2]" 1
32 1 43 VAL MG1 1 60 TRP HH2 4.470 . 4.470 3.063 1.911 4.115 . 0 0 "[ . 1 . 2]" 1
33 1 43 VAL MG1 1 60 TRP HZ3 4.770 . 4.770 3.566 1.863 4.777 0.007 8 0 "[ . 1 . 2]" 1
34 1 43 VAL H 1 43 VAL MG2 3.980 . 3.980 2.896 1.899 3.881 . 0 0 "[ . 1 . 2]" 1
35 1 43 VAL MG2 1 60 TRP HZ3 4.770 . 4.770 3.481 1.939 4.773 0.003 19 0 "[ . 1 . 2]" 1
36 1 43 VAL MG2 1 60 TRP HH2 4.470 . 4.470 2.811 1.828 4.419 . 0 0 "[ . 1 . 2]" 1
37 1 46 GLU H 1 46 GLU HB3 4.100 . 4.100 2.869 2.480 3.605 . 0 0 "[ . 1 . 2]" 1
38 1 30 TRP HZ2 1 46 GLU HG2 5.500 . 5.500 4.246 2.807 5.502 0.002 13 0 "[ . 1 . 2]" 1
39 1 30 TRP HZ2 1 46 GLU HG3 5.500 . 5.500 4.423 2.294 5.510 0.010 5 0 "[ . 1 . 2]" 1
40 1 46 GLU H 1 46 GLU HG2 4.730 . 4.730 3.212 1.807 4.616 . 0 0 "[ . 1 . 2]" 1
41 1 46 GLU H 1 46 GLU HG3 4.730 . 4.730 3.202 1.799 4.469 0.001 15 0 "[ . 1 . 2]" 1
42 1 46 GLU HG2 1 47 ALA H 5.430 . 5.430 4.626 2.733 5.244 . 0 0 "[ . 1 . 2]" 1
43 1 46 GLU HG3 1 47 ALA H 5.430 . 5.430 4.438 2.686 5.423 . 0 0 "[ . 1 . 2]" 1
44 1 47 ALA MB 1 51 ALA H 4.380 . 4.380 3.921 3.549 4.193 . 0 0 "[ . 1 . 2]" 1
45 1 46 GLU HA 1 47 ALA MB 4.230 . 4.230 3.827 3.700 4.066 . 0 0 "[ . 1 . 2]" 1
46 1 47 ALA MB 1 51 ALA MB 2.760 . 2.760 1.844 1.785 1.919 0.015 17 0 "[ . 1 . 2]" 1
47 1 50 ALA HA 1 53 LEU HG 3.820 . 3.820 3.307 2.604 3.826 0.006 6 0 "[ . 1 . 2]" 1
48 1 50 ALA HA 1 51 ALA MB 5.130 . 5.130 5.008 4.962 5.032 . 0 0 "[ . 1 . 2]" 1
49 1 50 ALA HA 1 53 LEU H 4.130 . 4.130 3.435 3.130 3.708 . 0 0 "[ . 1 . 2]" 1
50 1 50 ALA H 1 50 ALA MB 3.070 . 3.070 2.242 2.230 2.266 . 0 0 "[ . 1 . 2]" 1
51 1 50 ALA MB 1 53 LEU H 5.190 . 5.190 4.569 4.340 4.840 . 0 0 "[ . 1 . 2]" 1
52 1 50 ALA MB 1 51 ALA MB 4.010 . 4.010 3.616 3.483 3.779 . 0 0 "[ . 1 . 2]" 1
53 1 47 ALA MB 1 51 ALA HA 4.200 . 4.200 4.188 4.121 4.244 0.044 20 0 "[ . 1 . 2]" 1
54 1 51 ALA H 1 51 ALA MB 2.890 . 2.890 2.214 2.150 2.259 . 0 0 "[ . 1 . 2]" 1
55 1 52 CYS HA 1 55 TYR QD 4.340 . 4.340 3.914 3.030 4.313 . 0 0 "[ . 1 . 2]" 1
56 1 53 LEU HB2 1 54 GLU HA 4.900 . 4.900 4.373 4.185 4.610 . 0 0 "[ . 1 . 2]" 1
57 1 53 LEU HB3 1 54 GLU HA 4.900 . 4.900 4.474 4.203 4.663 . 0 0 "[ . 1 . 2]" 1
58 1 53 LEU HA 1 56 ILE HB 5.000 . 5.000 4.440 3.713 4.796 . 0 0 "[ . 1 . 2]" 1
59 1 53 LEU HA 1 56 ILE MG 4.460 . 4.460 2.617 1.972 4.472 0.012 4 0 "[ . 1 . 2]" 1
60 1 54 GLU HB3 1 55 TYR H 4.470 . 4.470 3.473 2.534 4.009 . 0 0 "[ . 1 . 2]" 1
61 1 54 GLU H 1 54 GLU HB3 3.790 . 3.790 3.423 2.415 3.622 . 0 0 "[ . 1 . 2]" 1
62 1 54 GLU H 1 54 GLU HG3 4.570 . 4.570 3.320 2.232 4.527 . 0 0 "[ . 1 . 2]" 1
63 1 54 GLU HA 1 54 GLU HG2 3.830 . 3.830 3.012 2.376 3.763 . 0 0 "[ . 1 . 2]" 1
64 1 54 GLU HA 1 54 GLU HG3 3.830 . 3.830 3.055 2.389 3.827 . 0 0 "[ . 1 . 2]" 1
65 1 57 GLU HA 1 59 HIS H 5.150 . 5.150 4.236 3.639 4.779 . 0 0 "[ . 1 . 2]" 1
66 1 57 GLU HB2 1 58 GLU H 4.270 . 4.270 3.828 3.624 4.053 . 0 0 "[ . 1 . 2]" 1
67 1 57 GLU H 1 57 GLU HB2 3.810 . 3.810 2.479 2.354 2.627 . 0 0 "[ . 1 . 2]" 1
68 1 54 GLU HA 1 57 GLU HB3 3.670 . 3.670 2.817 1.824 3.663 . 0 0 "[ . 1 . 2]" 1
69 1 54 GLU HA 1 57 GLU HB2 3.970 . 3.970 3.591 2.579 3.978 0.008 1 0 "[ . 1 . 2]" 1
70 1 58 GLU HA 1 58 GLU HG2 3.830 . 3.830 3.218 2.282 3.795 . 0 0 "[ . 1 . 2]" 1
71 1 58 GLU H 1 58 GLU HG2 4.810 . 4.810 3.562 1.967 4.622 . 0 0 "[ . 1 . 2]" 1
72 1 58 GLU H 1 58 GLU HG3 4.810 . 4.810 3.874 2.352 4.536 . 0 0 "[ . 1 . 2]" 1
73 1 58 GLU HA 1 58 GLU HG3 3.830 . 3.830 3.251 2.415 3.754 . 0 0 "[ . 1 . 2]" 1
74 1 76 ARG HA 1 76 ARG HG2 4.200 . 4.200 3.129 2.397 4.212 0.012 15 0 "[ . 1 . 2]" 1
75 1 5 MET ME 1 72 LEU HB2 4.990 . 4.990 3.322 2.024 4.290 . 0 0 "[ . 1 . 2]" 1
76 1 5 MET ME 1 72 LEU HB3 4.990 . 4.990 4.321 3.154 5.019 0.029 9 0 "[ . 1 . 2]" 1
77 1 72 LEU H 1 73 ALA MB 4.420 . 4.420 4.181 3.601 4.437 0.017 17 0 "[ . 1 . 2]" 1
78 1 74 THR HA 1 74 THR MG 3.570 . 3.570 2.430 2.281 3.228 . 0 0 "[ . 1 . 2]" 1
79 1 76 ARG HA 1 76 ARG HG3 4.200 . 4.200 3.081 2.497 3.800 . 0 0 "[ . 1 . 2]" 1
80 1 76 ARG HA 1 76 ARG HD2 5.500 . 5.500 4.169 1.907 5.516 0.016 10 0 "[ . 1 . 2]" 1
81 1 76 ARG HA 1 76 ARG HD3 5.500 . 5.500 3.994 1.938 4.873 . 0 0 "[ . 1 . 2]" 1
82 1 79 ASP H 1 79 ASP HB2 4.170 . 4.170 3.201 2.531 4.169 . 0 0 "[ . 1 . 2]" 1
83 1 42 VAL MG1 1 43 VAL H 4.500 . 4.500 3.540 2.260 4.193 . 0 0 "[ . 1 . 2]" 1
84 1 30 TRP HZ2 1 42 VAL MG1 5.200 . 5.200 4.251 2.937 5.207 0.007 10 0 "[ . 1 . 2]" 1
85 1 30 TRP HZ2 1 42 VAL MG2 5.200 . 5.200 3.515 2.709 4.596 . 0 0 "[ . 1 . 2]" 1
86 1 42 VAL HA 1 43 VAL H 3.370 . 3.370 2.193 2.132 2.293 . 0 0 "[ . 1 . 2]" 1
87 1 42 VAL HA 1 44 HIS H 4.070 . 4.070 3.791 3.572 4.072 0.002 7 0 "[ . 1 . 2]" 1
88 1 20 LEU HA 1 42 VAL HA 4.200 . 4.200 2.163 1.891 2.549 . 0 0 "[ . 1 . 2]" 1
89 1 48 ASP HB3 1 49 ARG H 4.380 . 4.380 2.581 2.034 3.611 . 0 0 "[ . 1 . 2]" 1
90 1 48 ASP HB2 1 49 ARG H 4.380 . 4.380 3.471 2.091 3.907 . 0 0 "[ . 1 . 2]" 1
91 1 20 LEU HA 1 20 LEU MD1 4.670 . 4.670 2.239 2.030 3.651 . 0 0 "[ . 1 . 2]" 1
92 1 32 ALA MB 1 46 GLU HG2 5.270 . 5.270 3.281 1.949 5.093 . 0 0 "[ . 1 . 2]" 1
93 1 32 ALA MB 1 46 GLU HG3 5.270 . 5.270 3.653 2.216 4.917 . 0 0 "[ . 1 . 2]" 1
94 1 32 ALA MB 1 33 PHE H 4.380 . 4.380 3.060 2.826 3.290 . 0 0 "[ . 1 . 2]" 1
95 1 32 ALA H 1 32 ALA MB 3.550 . 3.550 2.228 2.212 2.249 . 0 0 "[ . 1 . 2]" 1
96 1 37 PRO HA 1 38 ALA MB 4.380 . 4.380 4.054 3.977 4.218 . 0 0 "[ . 1 . 2]" 1
97 1 5 MET ME 1 71 LYS HB2 3.360 . 3.360 2.803 1.810 3.374 0.014 15 0 "[ . 1 . 2]" 1
98 1 5 MET ME 1 71 LYS HB3 3.360 . 3.360 2.502 1.806 3.401 0.041 12 0 "[ . 1 . 2]" 1
99 1 33 PHE HB3 1 34 ALA H 4.480 . 4.480 4.222 3.006 4.491 0.011 14 0 "[ . 1 . 2]" 1
100 1 33 PHE HB2 1 34 ALA H 4.480 . 4.480 3.866 3.337 4.381 . 0 0 "[ . 1 . 2]" 1
101 1 20 LEU HA 1 20 LEU MD2 4.670 . 4.670 3.793 2.025 3.953 . 0 0 "[ . 1 . 2]" 1
102 1 20 LEU HA 1 42 VAL HB 4.880 . 4.880 4.254 3.453 4.889 0.009 16 0 "[ . 1 . 2]" 1
103 1 53 LEU HA 1 53 LEU HG 3.570 . 3.570 3.157 3.010 3.295 . 0 0 "[ . 1 . 2]" 1
104 1 36 VAL H 1 36 VAL MG2 4.060 . 4.060 2.472 1.910 3.873 . 0 0 "[ . 1 . 2]" 1
105 1 49 ARG HD3 1 53 LEU HG 4.900 . 4.900 4.061 2.307 4.919 0.019 10 0 "[ . 1 . 2]" 1
106 1 49 ARG HD2 1 53 LEU HG 4.900 . 4.900 4.337 2.505 4.918 0.018 5 0 "[ . 1 . 2]" 1
107 1 19 VAL H 1 19 VAL MG1 4.650 . 4.650 3.802 2.636 4.048 . 0 0 "[ . 1 . 2]" 1
108 1 19 VAL H 1 19 VAL MG2 4.650 . 4.650 2.883 2.369 4.056 . 0 0 "[ . 1 . 2]" 1
109 1 53 LEU HA 1 56 ILE MD 5.260 . 5.260 4.522 2.308 5.274 0.014 16 0 "[ . 1 . 2]" 1
110 1 56 ILE HB 1 56 ILE MD 3.720 . 3.720 2.426 2.338 2.486 . 0 0 "[ . 1 . 2]" 1
111 1 63 ILE HB 1 63 ILE MD 3.680 . 3.680 2.555 2.388 3.260 . 0 0 "[ . 1 . 2]" 1
112 1 56 ILE MG 1 57 GLU HA 4.570 . 4.570 3.489 3.099 4.299 . 0 0 "[ . 1 . 2]" 1
113 1 55 TYR HA 1 55 TYR QD 4.000 . 4.000 2.887 2.364 3.674 . 0 0 "[ . 1 . 2]" 1
114 1 5 MET ME 1 6 SER H 4.860 . 4.860 4.747 4.455 4.878 0.018 7 0 "[ . 1 . 2]" 1
115 1 7 ILE H 1 7 ILE HG13 3.980 . 3.980 3.025 2.064 3.982 0.002 10 0 "[ . 1 . 2]" 1
116 1 7 ILE H 1 7 ILE HB 3.100 . 3.100 2.575 2.491 2.840 . 0 0 "[ . 1 . 2]" 1
117 1 6 SER HA 1 7 ILE H 2.660 . 2.660 2.261 2.132 2.739 0.079 13 0 "[ . 1 . 2]" 1
118 1 7 ILE HB 1 8 ASN H 4.750 . 4.750 3.667 1.799 4.474 0.001 17 0 "[ . 1 . 2]" 1
119 1 7 ILE MG 1 8 ASN H 4.910 . 4.910 3.158 2.152 3.786 . 0 0 "[ . 1 . 2]" 1
120 1 14 ASN H 1 14 ASN HB3 4.090 . 4.090 3.137 2.431 3.692 . 0 0 "[ . 1 . 2]" 1
121 1 14 ASN H 1 15 GLY H 4.350 . 4.350 2.572 2.283 2.979 . 0 0 "[ . 1 . 2]" 1
122 1 17 PHE H 1 18 PHE H 4.620 . 4.620 4.230 3.341 4.526 . 0 0 "[ . 1 . 2]" 1
123 1 18 PHE QD 1 19 VAL H 4.560 . 4.560 3.949 3.317 4.176 . 0 0 "[ . 1 . 2]" 1
124 1 19 VAL H 1 43 VAL H 4.910 . 4.910 4.079 3.717 4.463 . 0 0 "[ . 1 . 2]" 1
125 1 18 PHE HB2 1 19 VAL H 4.720 . 4.720 3.126 2.780 4.155 . 0 0 "[ . 1 . 2]" 1
126 1 18 PHE HB3 1 19 VAL H 4.720 . 4.720 4.078 3.155 4.486 . 0 0 "[ . 1 . 2]" 1
127 1 23 ASP H 1 24 GLU H 4.350 . 4.350 2.666 2.526 2.847 . 0 0 "[ . 1 . 2]" 1
128 1 23 ASP H 1 23 ASP HB2 3.940 . 3.940 2.637 2.312 3.617 . 0 0 "[ . 1 . 2]" 1
129 1 23 ASP H 1 23 ASP HB3 3.940 . 3.940 2.726 2.482 3.595 . 0 0 "[ . 1 . 2]" 1
130 1 24 GLU H 1 24 GLU HB2 4.140 . 4.140 2.512 2.439 2.596 . 0 0 "[ . 1 . 2]" 1
131 1 24 GLU H 1 24 GLU HG2 5.270 . 5.270 3.727 3.246 4.557 . 0 0 "[ . 1 . 2]" 1
132 1 24 GLU H 1 24 GLU HG3 5.270 . 5.270 2.776 1.934 4.500 . 0 0 "[ . 1 . 2]" 1
133 1 24 GLU H 1 24 GLU HB3 4.140 . 4.140 3.336 2.429 3.623 . 0 0 "[ . 1 . 2]" 1
134 1 24 GLU H 1 25 GLU H 3.710 . 3.710 2.767 2.614 2.941 . 0 0 "[ . 1 . 2]" 1
135 1 25 GLU H 1 25 GLU HG2 4.000 . 4.000 3.596 3.332 3.727 . 0 0 "[ . 1 . 2]" 1
136 1 25 GLU H 1 25 GLU HG3 4.000 . 4.000 3.071 2.753 3.207 . 0 0 "[ . 1 . 2]" 1
137 1 24 GLU HG2 1 25 GLU H 5.500 . 5.500 5.113 4.529 5.339 . 0 0 "[ . 1 . 2]" 1
138 1 24 GLU HG3 1 25 GLU H 5.500 . 5.500 4.798 4.470 5.308 . 0 0 "[ . 1 . 2]" 1
139 1 23 ASP HA 1 25 GLU H 4.220 . 4.220 3.313 2.867 3.716 . 0 0 "[ . 1 . 2]" 1
140 1 25 GLU H 1 26 GLN H 3.800 . 3.800 2.639 2.513 2.819 . 0 0 "[ . 1 . 2]" 1
141 1 20 LEU H 1 29 LEU HA 4.220 . 4.220 2.731 2.239 3.432 . 0 0 "[ . 1 . 2]" 1
142 1 20 LEU H 1 29 LEU H 4.710 . 4.710 4.627 4.323 4.724 0.014 20 0 "[ . 1 . 2]" 1
143 1 20 LEU H 1 21 VAL H 4.590 . 4.590 4.428 4.270 4.535 . 0 0 "[ . 1 . 2]" 1
144 1 34 ALA MB 1 35 ASP H 3.750 . 3.750 2.240 1.976 2.688 . 0 0 "[ . 1 . 2]" 1
145 1 35 ASP H 1 35 ASP HB2 3.800 . 3.800 2.782 2.301 3.680 . 0 0 "[ . 1 . 2]" 1
146 1 34 ALA HA 1 35 ASP H 3.170 . 3.170 2.480 2.279 2.621 . 0 0 "[ . 1 . 2]" 1
147 1 35 ASP HA 1 36 VAL H 3.350 . 3.350 2.188 2.119 2.229 . 0 0 "[ . 1 . 2]" 1
148 1 34 ALA MB 1 36 VAL H 5.200 . 5.200 5.115 4.569 5.210 0.010 4 0 "[ . 1 . 2]" 1
149 1 37 PRO HB3 1 38 ALA H 4.170 . 4.170 3.531 2.643 4.175 0.005 10 0 "[ . 1 . 2]" 1
150 1 37 PRO HA 1 38 ALA H 3.010 . 3.010 2.272 2.142 2.643 . 0 0 "[ . 1 . 2]" 1
151 1 37 PRO HB2 1 38 ALA H 4.170 . 4.170 3.382 2.101 3.881 . 0 0 "[ . 1 . 2]" 1
152 1 38 ALA HA 1 39 GLY H 3.150 . 3.150 2.259 2.145 2.318 . 0 0 "[ . 1 . 2]" 1
153 1 39 GLY H 1 40 TRP H 3.940 . 3.940 2.520 1.924 2.963 . 0 0 "[ . 1 . 2]" 1
154 1 38 ALA HA 1 40 TRP H 4.310 . 4.310 3.398 3.012 3.819 . 0 0 "[ . 1 . 2]" 1
155 1 38 ALA MB 1 40 TRP H 4.880 . 4.880 4.341 4.095 4.621 . 0 0 "[ . 1 . 2]" 1
156 1 42 VAL H 1 42 VAL HB 3.020 . 3.020 2.721 2.544 2.934 . 0 0 "[ . 1 . 2]" 1
157 1 42 VAL H 1 42 VAL MG1 4.400 . 4.400 2.617 1.870 3.828 . 0 0 "[ . 1 . 2]" 1
158 1 42 VAL H 1 42 VAL MG2 4.400 . 4.400 3.236 2.051 3.841 . 0 0 "[ . 1 . 2]" 1
159 1 42 VAL MG2 1 43 VAL H 4.500 . 4.500 3.212 2.416 4.262 . 0 0 "[ . 1 . 2]" 1
160 1 43 VAL H 1 44 HIS H 3.140 . 3.140 2.224 2.039 2.481 . 0 0 "[ . 1 . 2]" 1
161 1 19 VAL H 1 44 HIS H 3.860 . 3.860 2.789 2.460 3.160 . 0 0 "[ . 1 . 2]" 1
162 1 43 VAL MG2 1 44 HIS H 4.310 . 4.310 3.413 2.125 3.928 . 0 0 "[ . 1 . 2]" 1
163 1 30 TRP HZ2 1 46 GLU H 3.980 . 3.980 2.821 1.931 4.000 0.020 9 0 "[ . 1 . 2]" 1
164 1 46 GLU H 1 46 GLU HB2 4.100 . 4.100 3.131 2.107 3.615 . 0 0 "[ . 1 . 2]" 1
165 1 46 GLU H 1 47 ALA H 4.900 . 4.900 4.604 4.427 4.672 . 0 0 "[ . 1 . 2]" 1
166 1 46 GLU HA 1 47 ALA H 3.310 . 3.310 2.234 2.103 2.355 . 0 0 "[ . 1 . 2]" 1
167 1 47 ALA H 1 47 ALA MB 3.370 . 3.370 2.676 2.454 2.803 . 0 0 "[ . 1 . 2]" 1
168 1 48 ASP H 1 51 ALA MB 3.630 . 3.630 2.617 1.997 3.223 . 0 0 "[ . 1 . 2]" 1
169 1 47 ALA MB 1 48 ASP H 3.170 . 3.170 2.025 1.931 2.469 . 0 0 "[ . 1 . 2]" 1
170 1 49 ARG H 1 51 ALA MB 5.100 . 5.100 4.872 4.545 5.107 0.007 14 0 "[ . 1 . 2]" 1
171 1 49 ARG H 1 50 ALA H 4.650 . 4.650 2.778 2.643 2.971 . 0 0 "[ . 1 . 2]" 1
172 1 50 ALA H 1 51 ALA MB 4.560 . 4.560 4.362 4.265 4.489 . 0 0 "[ . 1 . 2]" 1
173 1 50 ALA H 1 51 ALA H 3.860 . 3.860 2.728 2.603 2.862 . 0 0 "[ . 1 . 2]" 1
174 1 50 ALA MB 1 51 ALA H 3.260 . 3.260 2.486 2.284 2.708 . 0 0 "[ . 1 . 2]" 1
175 1 5 MET ME 1 72 LEU H 4.380 . 4.380 3.433 2.640 4.376 . 0 0 "[ . 1 . 2]" 1
176 1 52 CYS H 1 52 CYS HB2 4.120 . 4.120 2.832 2.448 3.660 . 0 0 "[ . 1 . 2]" 1
177 1 52 CYS H 1 52 CYS HB3 4.120 . 4.120 2.891 2.481 3.627 . 0 0 "[ . 1 . 2]" 1
178 1 51 ALA MB 1 52 CYS H 3.540 . 3.540 2.620 2.413 2.695 . 0 0 "[ . 1 . 2]" 1
179 1 47 ALA MB 1 52 CYS H 4.270 . 4.270 4.081 3.261 4.290 0.020 12 0 "[ . 1 . 2]" 1
180 1 52 CYS H 1 53 LEU HG 4.860 . 4.860 4.526 4.283 4.864 0.004 20 0 "[ . 1 . 2]" 1
181 1 52 CYS H 1 53 LEU H 3.970 . 3.970 2.683 2.532 2.900 . 0 0 "[ . 1 . 2]" 1
182 1 52 CYS HB2 1 53 LEU H 4.590 . 4.590 3.415 2.244 3.942 . 0 0 "[ . 1 . 2]" 1
183 1 53 LEU H 1 53 LEU HB2 3.940 . 3.940 2.484 2.366 2.563 . 0 0 "[ . 1 . 2]" 1
184 1 51 ALA MB 1 53 LEU H 4.870 . 4.870 4.586 4.366 4.797 . 0 0 "[ . 1 . 2]" 1
185 1 53 LEU H 1 53 LEU HB3 3.940 . 3.940 3.598 3.560 3.622 . 0 0 "[ . 1 . 2]" 1
186 1 53 LEU H 1 53 LEU HG 3.870 . 3.870 2.349 2.119 2.782 . 0 0 "[ . 1 . 2]" 1
187 1 52 CYS HB3 1 53 LEU H 4.590 . 4.590 3.221 2.388 4.009 . 0 0 "[ . 1 . 2]" 1
188 1 55 TYR H 1 55 TYR HB2 4.100 . 4.100 2.932 2.617 3.431 . 0 0 "[ . 1 . 2]" 1
189 1 55 TYR H 1 55 TYR HB3 4.100 . 4.100 2.313 2.140 2.480 . 0 0 "[ . 1 . 2]" 1
190 1 54 GLU HB2 1 55 TYR H 4.470 . 4.470 2.955 2.380 3.898 . 0 0 "[ . 1 . 2]" 1
191 1 57 GLU H 1 58 GLU H 4.120 . 4.120 2.573 2.398 2.729 . 0 0 "[ . 1 . 2]" 1
192 1 58 GLU H 1 59 HIS H 4.190 . 4.190 2.573 2.392 2.985 . 0 0 "[ . 1 . 2]" 1
193 1 55 TYR HA 1 58 GLU H 4.560 . 4.560 3.625 3.083 4.182 . 0 0 "[ . 1 . 2]" 1
194 1 57 GLU HB3 1 58 GLU H 4.270 . 4.270 2.616 2.226 2.974 . 0 0 "[ . 1 . 2]" 1
195 1 57 GLU H 1 59 HIS H 4.820 . 4.820 3.937 3.503 4.476 . 0 0 "[ . 1 . 2]" 1
196 1 5 MET ME 1 71 LYS H 3.640 . 3.640 2.647 1.798 3.660 0.020 17 0 "[ . 1 . 2]" 1
197 1 71 LYS H 1 71 LYS HB2 3.660 . 3.660 2.741 2.278 3.533 . 0 0 "[ . 1 . 2]" 1
198 1 71 LYS H 1 71 LYS HB3 3.660 . 3.660 3.031 2.490 3.719 0.059 17 0 "[ . 1 . 2]" 1
199 1 71 LYS HB2 1 72 LEU H 5.250 . 5.250 4.167 3.022 4.648 . 0 0 "[ . 1 . 2]" 1
200 1 71 LYS HB3 1 72 LEU H 5.250 . 5.250 3.854 2.471 4.513 . 0 0 "[ . 1 . 2]" 1
201 1 72 LEU H 1 73 ALA H 3.270 . 3.270 2.619 1.812 3.291 0.021 7 0 "[ . 1 . 2]" 1
202 1 74 THR H 1 74 THR MG 3.900 . 3.900 2.982 2.031 3.914 0.014 10 0 "[ . 1 . 2]" 1
203 1 73 ALA MB 1 74 THR H 3.850 . 3.850 3.243 1.879 3.696 . 0 0 "[ . 1 . 2]" 1
204 1 73 ALA HA 1 74 THR H 3.180 . 3.180 2.455 2.145 3.154 . 0 0 "[ . 1 . 2]" 1
205 1 74 THR H 1 75 GLY H 4.880 . 4.880 3.442 2.079 4.554 . 0 0 "[ . 1 . 2]" 1
206 1 78 PHE H 1 79 ASP H 5.060 . 5.060 3.914 2.339 4.583 . 0 0 "[ . 1 . 2]" 1
207 1 78 PHE H 1 78 PHE HB2 3.910 . 3.910 3.385 2.502 3.924 0.014 6 0 "[ . 1 . 2]" 1
208 1 78 PHE H 1 78 PHE HB3 3.910 . 3.910 3.090 2.437 3.811 . 0 0 "[ . 1 . 2]" 1
209 1 77 GLY H 1 78 PHE H 4.360 . 4.360 3.629 2.636 4.378 0.018 6 0 "[ . 1 . 2]" 1
210 1 78 PHE HB2 1 79 ASP H 3.980 . 3.980 3.230 1.816 3.994 0.014 13 0 "[ . 1 . 2]" 1
211 1 78 PHE HB3 1 79 ASP H 3.980 . 3.980 3.386 1.814 3.989 0.009 2 0 "[ . 1 . 2]" 1
212 1 79 ASP H 1 79 ASP HB3 4.170 . 4.170 3.043 2.377 3.837 . 0 0 "[ . 1 . 2]" 1
213 1 76 ARG H 1 77 GLY H 4.310 . 4.310 3.869 2.163 4.331 0.021 7 0 "[ . 1 . 2]" 1
214 1 76 ARG H 1 76 ARG HG2 4.980 . 4.980 4.199 2.459 4.725 . 0 0 "[ . 1 . 2]" 1
215 1 76 ARG H 1 76 ARG HG3 4.980 . 4.980 4.346 2.092 4.964 . 0 0 "[ . 1 . 2]" 1
216 1 76 ARG H 1 76 ARG HB3 3.860 . 3.860 3.010 2.483 3.856 . 0 0 "[ . 1 . 2]" 1
217 1 76 ARG H 1 76 ARG HB2 3.860 . 3.860 2.953 2.396 3.878 0.018 10 0 "[ . 1 . 2]" 1
218 1 76 ARG HA 1 77 GLY H 3.270 . 3.270 2.340 2.135 3.289 0.019 14 0 "[ . 1 . 2]" 1
219 1 79 ASP HB3 1 80 GLN H 4.740 . 4.740 3.869 2.155 4.449 . 0 0 "[ . 1 . 2]" 1
220 1 79 ASP HB2 1 80 GLN H 4.740 . 4.740 4.021 2.126 4.541 . 0 0 "[ . 1 . 2]" 1
221 1 79 ASP H 1 80 GLN H 3.840 . 3.840 3.239 2.033 3.869 0.029 13 0 "[ . 1 . 2]" 1
222 1 53 LEU H 1 54 GLU H 4.120 . 4.120 2.599 2.493 2.721 . 0 0 "[ . 1 . 2]" 1
223 1 54 GLU H 1 55 TYR H 3.930 . 3.930 2.647 2.500 2.858 . 0 0 "[ . 1 . 2]" 1
224 1 51 ALA HA 1 54 GLU H 4.410 . 4.410 3.214 2.859 3.906 . 0 0 "[ . 1 . 2]" 1
225 1 54 GLU H 1 54 GLU HG2 4.570 . 4.570 3.543 2.008 4.583 0.013 6 0 "[ . 1 . 2]" 1
226 1 54 GLU H 1 54 GLU HB2 3.790 . 3.790 2.420 2.106 2.668 . 0 0 "[ . 1 . 2]" 1
227 1 53 LEU HB2 1 54 GLU H 4.400 . 4.400 2.756 2.310 3.016 . 0 0 "[ . 1 . 2]" 1
228 1 53 LEU HB3 1 54 GLU H 4.400 . 4.400 3.739 3.365 3.978 . 0 0 "[ . 1 . 2]" 1
229 1 53 LEU HG 1 54 GLU H 4.830 . 4.830 4.402 4.155 4.579 . 0 0 "[ . 1 . 2]" 1
230 1 57 GLU H 1 57 GLU HG2 5.360 . 5.360 4.532 4.422 4.644 . 0 0 "[ . 1 . 2]" 1
231 1 57 GLU H 1 57 GLU HG3 5.360 . 5.360 4.448 4.364 4.555 . 0 0 "[ . 1 . 2]" 1
232 1 57 GLU H 1 57 GLU HB3 3.580 . 3.580 2.545 2.385 2.726 . 0 0 "[ . 1 . 2]" 1
233 1 21 VAL H 1 43 VAL H 4.140 . 4.140 3.623 3.063 4.124 . 0 0 "[ . 1 . 2]" 1
234 1 5 MET HA 1 71 LYS QB 3.500 . 3.500 2.823 1.793 3.526 0.026 3 0 "[ . 1 . 2]" 1
235 1 5 MET ME 1 71 LYS QB 2.920 . 2.920 2.128 1.797 2.926 0.006 8 0 "[ . 1 . 2]" 1
236 1 5 MET ME 1 72 LEU QB 4.210 . 4.210 3.195 2.008 4.050 . 0 0 "[ . 1 . 2]" 1
237 1 6 SER H 1 6 SER QB 3.540 . 3.540 2.858 2.259 3.409 . 0 0 "[ . 1 . 2]" 1
238 1 6 SER QB 1 7 ILE H 3.430 . 3.430 3.148 2.542 3.490 0.060 13 0 "[ . 1 . 2]" 1
239 1 7 ILE H 1 7 ILE QG 3.160 . 3.160 2.348 2.022 3.031 . 0 0 "[ . 1 . 2]" 1
240 1 13 ASP QB 1 14 ASN H 3.500 . 3.500 2.844 2.054 3.546 0.046 7 0 "[ . 1 . 2]" 1
241 1 14 ASN H 1 14 ASN QB 3.570 . 3.570 2.438 2.213 2.864 . 0 0 "[ . 1 . 2]" 1
242 1 16 SER QB 1 17 PHE H 4.380 . 4.380 3.032 1.997 3.971 . 0 0 "[ . 1 . 2]" 1
243 1 18 PHE QB 1 19 VAL H 3.880 . 3.880 2.995 2.724 3.378 . 0 0 "[ . 1 . 2]" 1
244 1 18 PHE QB 1 42 VAL QG 4.530 . 4.530 3.824 3.266 4.537 0.007 20 0 "[ . 1 . 2]" 1
245 1 18 PHE QB 1 46 GLU QB 4.560 . 4.560 3.751 2.881 4.590 0.030 20 0 "[ . 1 . 2]" 1
246 1 18 PHE QB 1 47 ALA H 4.400 . 4.400 3.293 2.425 3.987 . 0 0 "[ . 1 . 2]" 1
247 1 18 PHE QD 1 42 VAL QG 4.840 . 4.840 4.516 3.755 4.776 . 0 0 "[ . 1 . 2]" 1
248 1 19 VAL H 1 19 VAL QG 4.070 . 4.070 2.742 2.323 3.104 . 0 0 "[ . 1 . 2]" 1
249 1 19 VAL H 1 42 VAL QG 3.950 . 3.950 3.144 2.754 3.541 . 0 0 "[ . 1 . 2]" 1
250 1 19 VAL H 1 43 VAL QG 5.440 . 5.440 3.666 3.013 4.705 . 0 0 "[ . 1 . 2]" 1
251 1 19 VAL H 1 44 HIS QB 3.870 . 3.870 2.774 2.160 3.181 . 0 0 "[ . 1 . 2]" 1
252 1 19 VAL QG 1 44 HIS QB 3.990 . 3.990 2.761 1.798 3.998 0.008 17 0 "[ . 1 . 2]" 1
253 1 19 VAL QG 1 55 TYR QB 3.850 . 3.850 3.873 3.836 3.897 0.047 17 0 "[ . 1 . 2]" 1
254 1 19 VAL QG 1 55 TYR QD 4.030 . 4.030 3.286 2.643 4.000 . 0 0 "[ . 1 . 2]" 1
255 1 20 LEU HA 1 20 LEU QD 4.080 . 4.080 2.147 2.003 3.121 . 0 0 "[ . 1 . 2]" 1
256 1 20 LEU HA 1 42 VAL QG 4.270 . 4.270 2.922 2.408 3.641 . 0 0 "[ . 1 . 2]" 1
257 1 20 LEU HA 1 43 VAL QG 4.320 . 4.320 3.594 3.059 4.112 . 0 0 "[ . 1 . 2]" 1
258 1 20 LEU QD 1 40 TRP QB 4.390 . 4.390 1.901 1.791 2.358 0.009 8 0 "[ . 1 . 2]" 1
259 1 20 LEU QD 1 41 ARG H 4.690 . 4.690 3.061 2.606 3.467 . 0 0 "[ . 1 . 2]" 1
260 1 20 LEU QD 1 42 VAL H 4.030 . 4.030 3.320 3.030 4.025 . 0 0 "[ . 1 . 2]" 1
261 1 20 LEU QD 1 42 VAL HA 3.740 . 3.740 2.293 2.014 3.380 . 0 0 "[ . 1 . 2]" 1
262 1 20 LEU QD 1 42 VAL QG 3.130 . 3.130 2.501 1.794 3.022 0.006 17 0 "[ . 1 . 2]" 1
263 1 21 VAL H 1 21 VAL QG 4.120 . 4.120 2.412 2.014 2.811 . 0 0 "[ . 1 . 2]" 1
264 1 21 VAL H 1 43 VAL QG 5.440 . 5.440 3.611 3.040 4.351 . 0 0 "[ . 1 . 2]" 1
265 1 21 VAL QG 1 22 ASN H 4.590 . 4.590 2.837 2.117 3.551 . 0 0 "[ . 1 . 2]" 1
266 1 21 VAL QG 1 60 TRP HZ2 4.610 . 4.610 3.996 2.656 4.620 0.010 9 0 "[ . 1 . 2]" 1
267 1 21 VAL QG 1 60 TRP HH2 4.250 . 4.250 3.106 1.795 4.261 0.011 11 0 "[ . 1 . 2]" 1
268 1 24 GLU H 1 24 GLU QG 4.560 . 4.560 2.637 1.920 4.015 . 0 0 "[ . 1 . 2]" 1
269 1 24 GLU HA 1 24 GLU QG 3.640 . 3.640 2.488 2.345 2.589 . 0 0 "[ . 1 . 2]" 1
270 1 24 GLU QB 1 26 GLN H 4.560 . 4.560 3.179 2.580 4.074 . 0 0 "[ . 1 . 2]" 1
271 1 25 GLU H 1 25 GLU QG 3.360 . 3.360 2.905 2.672 3.023 . 0 0 "[ . 1 . 2]" 1
272 1 25 GLU HA 1 25 GLU QG 3.540 . 3.540 2.400 2.298 2.472 . 0 0 "[ . 1 . 2]" 1
273 1 25 GLU QB 1 25 GLU QG 2.290 . 2.290 2.091 2.087 2.094 . 0 0 "[ . 1 . 2]" 1
274 1 25 GLU QB 1 26 GLN H 4.280 . 4.280 3.659 3.512 3.925 . 0 0 "[ . 1 . 2]" 1
275 1 30 TRP HE1 1 36 VAL QG 5.200 . 5.200 4.559 2.827 5.205 0.005 20 0 "[ . 1 . 2]" 1
276 1 30 TRP HE1 1 42 VAL QG 4.660 . 4.660 3.004 2.051 4.676 0.016 13 0 "[ . 1 . 2]" 1
277 1 30 TRP HZ2 1 36 VAL QG 4.700 . 4.700 4.515 3.941 4.717 0.017 8 0 "[ . 1 . 2]" 1
278 1 30 TRP HZ2 1 42 VAL QG 4.410 . 4.410 3.193 2.648 3.884 . 0 0 "[ . 1 . 2]" 1
279 1 30 TRP HZ2 1 46 GLU QB 4.200 . 4.200 3.581 2.039 4.228 0.028 9 0 "[ . 1 . 2]" 1
280 1 30 TRP HZ2 1 46 GLU QG 4.830 . 4.830 3.648 2.281 4.766 . 0 0 "[ . 1 . 2]" 1
281 1 32 ALA MB 1 46 GLU QB 3.930 . 3.930 2.802 1.796 3.932 0.004 3 0 "[ . 1 . 2]" 1
282 1 32 ALA MB 1 46 GLU QG 4.460 . 4.460 2.914 1.927 4.241 . 0 0 "[ . 1 . 2]" 1
283 1 35 ASP H 1 35 ASP QB 3.200 . 3.200 2.437 2.275 2.752 . 0 0 "[ . 1 . 2]" 1
284 1 35 ASP HA 1 36 VAL QG 4.420 . 4.420 3.463 3.138 3.812 . 0 0 "[ . 1 . 2]" 1
285 1 35 ASP QB 1 36 VAL H 3.890 . 3.890 3.186 2.902 3.890 0.000 19 0 "[ . 1 . 2]" 1
286 1 36 VAL H 1 36 VAL QG 3.290 . 3.290 2.091 1.885 2.349 . 0 0 "[ . 1 . 2]" 1
287 1 36 VAL QG 1 37 PRO QD 3.610 . 3.610 2.389 2.000 2.686 . 0 0 "[ . 1 . 2]" 1
288 1 36 VAL QG 1 40 TRP H 4.950 . 4.950 4.116 3.393 4.961 0.011 13 0 "[ . 1 . 2]" 1
289 1 36 VAL QG 1 40 TRP QB 3.800 . 3.800 2.740 1.875 3.803 0.003 20 0 "[ . 1 . 2]" 1
290 1 36 VAL QG 1 40 TRP HE1 5.160 . 5.160 4.104 1.807 5.173 0.013 8 0 "[ . 1 . 2]" 1
291 1 37 PRO QB 1 38 ALA H 3.560 . 3.560 3.038 2.077 3.568 0.008 15 0 "[ . 1 . 2]" 1
292 1 37 PRO QB 1 38 ALA MB 5.340 . 5.340 4.275 3.667 4.658 . 0 0 "[ . 1 . 2]" 1
293 1 37 PRO QB 1 40 TRP HD1 4.290 . 4.290 3.147 2.180 4.295 0.005 14 0 "[ . 1 . 2]" 1
294 1 37 PRO QB 1 40 TRP HE1 4.510 . 4.510 3.488 1.943 4.528 0.018 13 0 "[ . 1 . 2]" 1
295 1 37 PRO QG 1 40 TRP HD1 4.230 . 4.230 3.087 1.986 4.010 . 0 0 "[ . 1 . 2]" 1
296 1 37 PRO QG 1 40 TRP HE1 4.610 . 4.610 3.498 2.561 4.609 . 0 0 "[ . 1 . 2]" 1
297 1 37 PRO QD 1 40 TRP HD1 3.990 . 3.990 3.164 1.797 3.998 0.008 14 0 "[ . 1 . 2]" 1
298 1 40 TRP H 1 40 TRP QB 3.570 . 3.570 2.739 2.450 3.149 . 0 0 "[ . 1 . 2]" 1
299 1 40 TRP QB 1 41 ARG H 4.240 . 4.240 2.623 1.864 3.633 . 0 0 "[ . 1 . 2]" 1
300 1 41 ARG H 1 41 ARG QG 4.210 . 4.210 3.530 1.944 4.221 0.011 15 0 "[ . 1 . 2]" 1
301 1 41 ARG QB 1 42 VAL H 4.440 . 4.440 3.544 3.183 3.817 . 0 0 "[ . 1 . 2]" 1
302 1 42 VAL H 1 42 VAL QG 3.300 . 3.300 2.027 1.866 2.172 . 0 0 "[ . 1 . 2]" 1
303 1 42 VAL HA 1 43 VAL QG 4.100 . 4.100 3.608 3.285 4.047 . 0 0 "[ . 1 . 2]" 1
304 1 42 VAL QG 1 43 VAL H 3.490 . 3.490 2.652 2.250 2.878 . 0 0 "[ . 1 . 2]" 1
305 1 42 VAL QG 1 44 HIS H 3.230 . 3.230 2.235 1.797 2.773 0.003 3 0 "[ . 1 . 2]" 1
306 1 43 VAL H 1 43 VAL QG 3.130 . 3.130 2.060 1.873 2.350 . 0 0 "[ . 1 . 2]" 1
307 1 43 VAL QG 1 44 HIS H 3.390 . 3.390 2.593 2.117 3.392 0.002 20 0 "[ . 1 . 2]" 1
308 1 43 VAL QG 1 44 HIS QB 3.820 . 3.820 2.826 2.403 3.796 . 0 0 "[ . 1 . 2]" 1
309 1 43 VAL QG 1 60 TRP HZ2 4.500 . 4.500 3.463 2.085 4.504 0.004 12 0 "[ . 1 . 2]" 1
310 1 43 VAL QG 1 60 TRP HH2 3.590 . 3.590 2.495 1.791 3.562 0.009 4 0 "[ . 1 . 2]" 1
311 1 46 GLU H 1 46 GLU QB 3.400 . 3.400 2.524 2.067 2.903 . 0 0 "[ . 1 . 2]" 1
312 1 46 GLU H 1 46 GLU QG 4.070 . 4.070 2.591 1.793 4.043 0.007 15 0 "[ . 1 . 2]" 1
313 1 46 GLU QB 1 47 ALA H 4.120 . 4.120 3.038 2.503 3.660 . 0 0 "[ . 1 . 2]" 1
314 1 46 GLU QG 1 47 ALA H 4.670 . 4.670 3.942 2.573 4.626 . 0 0 "[ . 1 . 2]" 1
315 1 48 ASP H 1 48 ASP QB 3.510 . 3.510 2.427 2.208 2.607 . 0 0 "[ . 1 . 2]" 1
316 1 48 ASP QB 1 50 ALA H 4.900 . 4.900 2.736 2.345 3.287 . 0 0 "[ . 1 . 2]" 1
317 1 49 ARG QG 1 53 LEU HG 4.040 . 4.040 2.769 1.957 4.043 0.003 18 0 "[ . 1 . 2]" 1
318 1 50 ALA HA 1 53 LEU QB 3.780 . 3.780 2.751 2.093 3.091 . 0 0 "[ . 1 . 2]" 1
319 1 51 ALA HA 1 54 GLU QB 3.500 . 3.500 2.407 1.797 3.164 0.003 17 0 "[ . 1 . 2]" 1
320 1 52 CYS H 1 52 CYS QB 3.570 . 3.570 2.427 2.235 2.670 . 0 0 "[ . 1 . 2]" 1
321 1 52 CYS HA 1 55 TYR QB 4.490 . 4.490 2.684 2.023 3.378 . 0 0 "[ . 1 . 2]" 1
322 1 52 CYS QB 1 53 LEU H 3.960 . 3.960 2.718 2.214 3.499 . 0 0 "[ . 1 . 2]" 1
323 1 52 CYS QB 1 53 LEU HA 4.480 . 4.480 4.165 3.816 4.484 0.004 7 0 "[ . 1 . 2]" 1
324 1 53 LEU H 1 53 LEU QB 3.410 . 3.410 2.442 2.336 2.511 . 0 0 "[ . 1 . 2]" 1
325 1 53 LEU H 1 54 GLU QB 4.770 . 4.770 4.547 4.216 4.771 0.001 18 0 "[ . 1 . 2]" 1
326 1 53 LEU QB 1 54 GLU H 3.820 . 3.820 2.687 2.275 2.930 . 0 0 "[ . 1 . 2]" 1
327 1 53 LEU QB 1 54 GLU HA 4.120 . 4.120 3.935 3.808 4.039 . 0 0 "[ . 1 . 2]" 1
328 1 54 GLU H 1 54 GLU QB 3.150 . 3.150 2.352 2.087 2.601 . 0 0 "[ . 1 . 2]" 1
329 1 54 GLU HA 1 54 GLU QG 3.340 . 3.340 2.570 2.307 3.073 . 0 0 "[ . 1 . 2]" 1
330 1 54 GLU QB 1 55 TYR H 3.780 . 3.780 2.675 2.340 2.994 . 0 0 "[ . 1 . 2]" 1
331 1 55 TYR H 1 55 TYR QB 3.550 . 3.550 2.215 2.113 2.324 . 0 0 "[ . 1 . 2]" 1
332 1 55 TYR HA 1 58 GLU QB 3.860 . 3.860 2.828 2.108 3.883 0.023 17 0 "[ . 1 . 2]" 1
333 1 55 TYR HA 1 58 GLU QG 4.890 . 4.890 3.784 1.813 4.892 0.002 15 0 "[ . 1 . 2]" 1
334 1 56 ILE QG 1 57 GLU HB2 4.430 . 4.430 4.439 4.429 4.449 0.019 4 0 "[ . 1 . 2]" 1
335 1 57 GLU H 1 57 GLU QG 4.610 . 4.610 3.998 3.943 4.084 . 0 0 "[ . 1 . 2]" 1
336 1 58 GLU H 1 58 GLU QB 3.210 . 3.210 2.300 2.171 2.587 . 0 0 "[ . 1 . 2]" 1
337 1 58 GLU H 1 58 GLU QG 4.170 . 4.170 3.138 1.953 4.069 . 0 0 "[ . 1 . 2]" 1
338 1 58 GLU HA 1 58 GLU QG 3.250 . 3.250 2.763 2.217 3.292 0.042 17 0 "[ . 1 . 2]" 1
339 1 58 GLU QB 1 59 HIS H 3.950 . 3.950 2.740 2.214 3.451 . 0 0 "[ . 1 . 2]" 1
340 1 71 LYS H 1 71 LYS QB 3.190 . 3.190 2.486 2.175 2.947 . 0 0 "[ . 1 . 2]" 1
341 1 71 LYS QB 1 72 LEU H 4.470 . 4.470 3.496 2.429 4.036 . 0 0 "[ . 1 . 2]" 1
342 1 76 ARG H 1 76 ARG QB 3.370 . 3.370 2.585 2.232 3.195 . 0 0 "[ . 1 . 2]" 1
343 1 76 ARG H 1 76 ARG QG 4.260 . 4.260 3.732 2.080 4.275 0.015 11 0 "[ . 1 . 2]" 1
344 1 76 ARG HA 1 76 ARG QG 3.660 . 3.660 2.661 2.361 3.435 . 0 0 "[ . 1 . 2]" 1
345 1 76 ARG HA 1 76 ARG QD 4.790 . 4.790 3.505 1.893 4.536 . 0 0 "[ . 1 . 2]" 1
346 1 76 ARG QB 1 76 ARG QG 2.290 . 2.290 2.055 1.999 2.097 . 0 0 "[ . 1 . 2]" 1
347 1 76 ARG QB 1 76 ARG QD 3.330 . 3.330 2.351 2.080 2.832 . 0 0 "[ . 1 . 2]" 1
348 1 77 GLY QA 1 78 PHE H 2.970 . 2.970 2.292 2.083 2.674 . 0 0 "[ . 1 . 2]" 1
349 1 78 PHE H 1 78 PHE QB 3.190 . 3.190 2.796 2.247 3.199 0.009 5 0 "[ . 1 . 2]" 1
350 1 79 ASP H 1 79 ASP QB 3.440 . 3.440 2.692 2.226 3.344 . 0 0 "[ . 1 . 2]" 1
351 1 79 ASP QB 1 80 GLN H 3.970 . 3.970 3.402 2.095 3.987 0.017 18 0 "[ . 1 . 2]" 1
352 1 80 GLN H 1 80 GLN QB 3.210 . 3.210 2.642 2.245 3.211 0.001 20 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 61.910
_Distance_constraint_stats_list.Viol_max 0.175
_Distance_constraint_stats_list.Viol_rms 0.0166
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0212
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 17 PHE 1.507 0.175 20 0 "[ . 1 . 2]"
1 19 VAL 0.496 0.030 9 0 "[ . 1 . 2]"
1 20 LEU 0.069 0.009 3 0 "[ . 1 . 2]"
1 21 VAL 0.071 0.013 4 0 "[ . 1 . 2]"
1 22 ASN 0.037 0.016 2 0 "[ . 1 . 2]"
1 26 GLN 0.037 0.016 2 0 "[ . 1 . 2]"
1 28 SER 0.069 0.009 3 0 "[ . 1 . 2]"
1 41 ARG 0.071 0.013 4 0 "[ . 1 . 2]"
1 43 VAL 0.252 0.030 11 0 "[ . 1 . 2]"
1 44 HIS 0.244 0.030 9 0 "[ . 1 . 2]"
1 48 ASP 0.259 0.026 20 0 "[ . 1 . 2]"
1 49 ARG 0.084 0.017 20 0 "[ . 1 . 2]"
1 51 ALA 2.068 0.175 20 0 "[ . 1 . 2]"
1 52 CYS 0.259 0.026 20 0 "[ . 1 . 2]"
1 53 LEU 0.084 0.017 20 0 "[ . 1 . 2]"
1 54 GLU 0.012 0.006 8 0 "[ . 1 . 2]"
1 55 TYR 0.560 0.083 20 0 "[ . 1 . 2]"
1 58 GLU 0.012 0.006 8 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 48 ASP O 1 52 CYS H 2.000 . 2.000 2.013 2.000 2.026 0.026 20 0 "[ . 1 . 2]" 2
2 1 48 ASP O 1 52 CYS N 3.000 2.700 3.000 2.921 2.841 3.005 0.005 20 0 "[ . 1 . 2]" 2
3 1 49 ARG O 1 53 LEU H 2.000 . 2.000 1.908 1.795 2.014 0.014 2 0 "[ . 1 . 2]" 2
4 1 49 ARG O 1 53 LEU N 3.000 2.700 3.000 2.822 2.683 2.971 0.017 20 0 "[ . 1 . 2]" 2
5 1 51 ALA O 1 55 TYR H 2.000 . 2.000 2.019 1.931 2.083 0.083 20 0 "[ . 1 . 2]" 2
6 1 51 ALA O 1 55 TYR N 3.000 2.700 3.000 2.923 2.793 3.018 0.018 20 0 "[ . 1 . 2]" 2
7 1 54 GLU O 1 58 GLU H 2.000 . 2.000 1.886 1.795 2.000 0.005 9 0 "[ . 1 . 2]" 2
8 1 54 GLU O 1 58 GLU N 3.000 2.700 3.000 2.798 2.694 2.978 0.006 8 0 "[ . 1 . 2]" 2
9 1 19 VAL O 1 43 VAL H 2.000 . 2.000 2.002 1.893 2.030 0.030 11 0 "[ . 1 . 2]" 2
10 1 19 VAL O 1 43 VAL N 3.000 2.700 3.000 2.900 2.721 2.975 . 0 0 "[ . 1 . 2]" 2
11 1 19 VAL H 1 44 HIS O 2.000 . 2.000 2.004 1.949 2.030 0.030 9 0 "[ . 1 . 2]" 2
12 1 19 VAL N 1 44 HIS O 3.000 2.700 3.000 2.922 2.890 2.963 . 0 0 "[ . 1 . 2]" 2
13 1 20 LEU O 1 28 SER H 2.000 . 2.000 1.955 1.812 2.009 0.009 3 0 "[ . 1 . 2]" 2
14 1 20 LEU O 1 28 SER N 3.000 2.700 3.000 2.913 2.777 2.990 . 0 0 "[ . 1 . 2]" 2
15 1 20 LEU H 1 28 SER O 2.000 . 2.000 1.874 1.797 2.001 0.003 13 0 "[ . 1 . 2]" 2
16 1 20 LEU N 1 28 SER O 3.000 2.700 3.000 2.780 2.697 2.892 0.003 14 0 "[ . 1 . 2]" 2
17 1 21 VAL H 1 41 ARG O 2.000 . 2.000 1.890 1.810 2.010 0.010 2 0 "[ . 1 . 2]" 2
18 1 21 VAL N 1 41 ARG O 3.000 2.700 3.000 2.804 2.689 2.970 0.011 11 0 "[ . 1 . 2]" 2
19 1 21 VAL O 1 41 ARG H 2.000 . 2.000 1.907 1.801 2.013 0.013 4 0 "[ . 1 . 2]" 2
20 1 21 VAL O 1 41 ARG N 3.000 2.700 3.000 2.819 2.694 2.981 0.006 20 0 "[ . 1 . 2]" 2
21 1 22 ASN H 1 26 GLN O 2.000 . 2.000 1.876 1.802 2.007 0.007 1 0 "[ . 1 . 2]" 2
22 1 22 ASN N 1 26 GLN O 3.000 2.700 3.000 2.796 2.684 2.942 0.016 2 0 "[ . 1 . 2]" 2
23 1 17 PHE H 1 51 ALA O 2.000 . 2.000 2.061 2.025 2.175 0.175 20 0 "[ . 1 . 2]" 2
24 1 17 PHE N 1 51 ALA O 3.000 2.700 3.000 2.720 2.636 2.853 0.064 20 0 "[ . 1 . 2]" 2
stop_
save_