NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644616 |
6ib6   |
34333 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ib6
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 397
_Distance_constraint_stats_list.Viol_count 522
_Distance_constraint_stats_list.Viol_total 1424.257
_Distance_constraint_stats_list.Viol_max 0.936
_Distance_constraint_stats_list.Viol_rms 0.0493
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.1364
_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 PHE 2.167 0.936 1 1 "[+ . 1 . 2]"
1 3 LYS 0.686 0.343 12 0 "[ . 1 . 2]"
1 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PHE 1.787 0.123 1 0 "[ . 1 . 2]"
1 6 THR 0.183 0.094 10 0 "[ . 1 . 2]"
1 7 CYS 0.148 0.096 10 0 "[ . 1 . 2]"
1 8 GLU 4.129 0.684 10 4 "[- . + *.* 2]"
1 9 LYS 2.282 0.684 10 4 "[- . + *.* 2]"
1 10 ALA 0.369 0.369 7 0 "[ . 1 . 2]"
1 11 ALA 0.011 0.011 6 0 "[ . 1 . 2]"
1 12 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.235 0.105 2 0 "[ . 1 . 2]"
1 14 TYR 0.288 0.118 10 0 "[ . 1 . 2]"
1 15 GLU 1.781 0.190 3 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASN 1.927 0.838 9 2 "[ . +1- . 2]"
1 18 ARG 0.173 0.037 8 0 "[ . 1 . 2]"
1 19 TRP 0.037 0.037 8 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 1.394 0.140 7 0 "[ . 1 . 2]"
1 28 GLU 0.321 0.132 18 0 "[ . 1 . 2]"
1 29 THR 0.109 0.035 7 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 TYR 0.575 0.288 18 0 "[ . 1 . 2]"
1 32 CYS 0.569 0.288 18 0 "[ . 1 . 2]"
1 33 TYR 1.395 0.185 11 0 "[ . 1 . 2]"
1 34 THR 0.067 0.049 18 0 "[ . 1 . 2]"
1 35 GLN 1.493 0.293 1 0 "[ . 1 . 2]"
1 36 HIS 4.380 0.221 14 0 "[ . 1 . 2]"
1 37 THR 12.253 0.609 3 2 "[ + . 1 .- 2]"
1 38 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLU 0.016 0.011 11 0 "[ . 1 . 2]"
1 40 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ASN 6.571 0.384 20 0 "[ . 1 . 2]"
1 44 SER 3.381 0.328 7 0 "[ . 1 . 2]"
1 45 ILE 0.092 0.092 19 0 "[ . 1 . 2]"
1 46 SER 1.999 0.187 10 0 "[ . 1 . 2]"
1 47 VAL 2.680 0.221 14 0 "[ . 1 . 2]"
1 48 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LYS 1.674 0.374 4 0 "[ . 1 . 2]"
1 50 ARG 1.329 0.620 2 1 "[ + . 1 . 2]"
1 51 CYS 0.620 0.620 2 1 "[ + . 1 . 2]"
1 52 VAL 0.485 0.099 15 0 "[ . 1 . 2]"
1 53 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 0.359 0.105 14 0 "[ . 1 . 2]"
1 55 GLU 0.359 0.105 14 0 "[ . 1 . 2]"
1 56 GLU 2.763 0.229 14 0 "[ . 1 . 2]"
1 57 CYS 0.620 0.229 14 0 "[ . 1 . 2]"
1 58 LEU 0.009 0.009 8 0 "[ . 1 . 2]"
1 59 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 CYS 3.631 0.361 14 0 "[ . 1 . 2]"
1 63 ARG 5.724 0.617 14 3 "[ . *- +. 2]"
1 64 ASP 4.794 0.576 9 2 "[ . +- . 2]"
1 65 SER 1.882 0.435 4 0 "[ . 1 . 2]"
1 68 GLU 0.143 0.040 1 0 "[ . 1 . 2]"
1 69 GLY 0.143 0.040 1 0 "[ . 1 . 2]"
1 70 HIS 0.016 0.011 11 0 "[ . 1 . 2]"
1 71 LYS 0.265 0.143 7 0 "[ . 1 . 2]"
1 72 VAL 8.565 0.609 3 2 "[ + . 1 .- 2]"
1 73 CYS 2.897 0.361 14 0 "[ . 1 . 2]"
1 74 THR 0.276 0.046 12 0 "[ . 1 . 2]"
1 75 SER 1.233 0.271 10 0 "[ . 1 . 2]"
1 76 CYS 1.453 0.271 10 0 "[ . 1 . 2]"
1 77 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 GLU 7.196 0.464 1 0 "[ . 1 . 2]"
1 79 GLY 6.745 0.464 1 0 "[ . 1 . 2]"
1 80 ASN 1.742 0.936 1 1 "[+ . 1 . 2]"
1 81 ILE 4.520 0.457 2 0 "[ . 1 . 2]"
1 82 CYS 0.651 0.119 1 0 "[ . 1 . 2]"
1 83 ASN 0.386 0.119 1 0 "[ . 1 . 2]"
1 84 LEU 1.927 0.838 9 2 "[ . +1- . 2]"
1 85 PRO 0.130 0.091 17 0 "[ . 1 . 2]"
1 86 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 PRO 0.234 0.128 16 0 "[ . 1 . 2]"
1 88 ARG 0.704 0.314 19 0 "[ . 1 . 2]"
1 89 ASN 0.780 0.712 20 1 "[ . 1 . +]"
1 91 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 PHE 0.000 0.000 . 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 49 LYS QB 1 83 ASN QD . . 3.800 2.850 2.313 3.138 . 0 0 "[ . 1 . 2]" 1
2 1 53 PRO HB2 1 55 GLU H . . 3.580 2.568 2.481 2.643 . 0 0 "[ . 1 . 2]" 1
3 1 6 THR MG 1 51 CYS H . . 3.880 3.551 3.020 3.785 . 0 0 "[ . 1 . 2]" 1
4 1 50 ARG H 1 50 ARG QB . . 3.000 2.834 2.674 3.015 0.015 2 0 "[ . 1 . 2]" 1
5 1 17 ASN QD 1 84 LEU HA . . 4.330 2.971 1.993 3.872 . 0 0 "[ . 1 . 2]" 1
6 1 17 ASN QD 1 84 LEU MD2 . . 4.160 3.536 2.511 4.998 0.838 9 2 "[ . +1- . 2]" 1
7 1 13 ASN HA 1 16 CYS H . . 4.010 3.628 3.314 3.838 . 0 0 "[ . 1 . 2]" 1
8 1 15 GLU H 1 15 GLU HB3 . . 3.410 3.213 2.160 3.578 0.168 4 0 "[ . 1 . 2]" 1
9 1 35 GLN HE21 1 72 VAL MG2 . . 4.090 2.617 1.939 3.909 . 0 0 "[ . 1 . 2]" 1
10 1 56 GLU H 1 56 GLU HB2 . . 3.470 2.408 2.279 2.501 . 0 0 "[ . 1 . 2]" 1
11 1 56 GLU H 1 56 GLU HB3 . . 3.490 3.578 3.546 3.591 0.101 13 0 "[ . 1 . 2]" 1
12 1 54 LEU H 1 54 LEU MD1 . . 4.180 3.695 3.498 4.002 . 0 0 "[ . 1 . 2]" 1
13 1 53 PRO HB2 1 54 LEU H . . 3.600 2.626 2.223 2.818 . 0 0 "[ . 1 . 2]" 1
14 1 54 LEU H 1 55 GLU H . . 3.700 2.804 2.661 2.858 . 0 0 "[ . 1 . 2]" 1
15 1 54 LEU H 1 54 LEU HG . . 4.060 2.461 1.939 3.801 . 0 0 "[ . 1 . 2]" 1
16 1 54 LEU H 1 54 LEU MD2 . . 4.420 2.519 1.875 3.074 . 0 0 "[ . 1 . 2]" 1
17 1 62 CYS HA 1 63 ARG H . . 3.220 2.187 2.139 2.243 . 0 0 "[ . 1 . 2]" 1
18 1 62 CYS HB2 1 63 ARG H . . 4.330 4.255 4.059 4.587 0.257 7 0 "[ . 1 . 2]" 1
19 1 62 CYS HB3 1 63 ARG H . . 3.960 3.247 2.933 3.900 . 0 0 "[ . 1 . 2]" 1
20 1 63 ARG H 1 73 CYS HA . . 3.910 3.392 3.164 3.836 . 0 0 "[ . 1 . 2]" 1
21 1 63 ARG H 1 63 ARG HG2 . . 4.020 3.639 2.634 4.637 0.617 14 1 "[ . 1 +. 2]" 1
22 1 89 ASN HA 1 89 ASN HD21 . . 4.370 3.242 2.803 3.884 . 0 0 "[ . 1 . 2]" 1
23 1 92 ASP H 1 92 ASP HB3 . . 4.210 3.058 2.480 3.809 . 0 0 "[ . 1 . 2]" 1
24 1 19 TRP HB2 1 20 ALA H . . 4.470 2.403 1.955 2.962 . 0 0 "[ . 1 . 2]" 1
25 1 19 TRP HB3 1 20 ALA H . . 4.410 2.964 2.440 3.635 . 0 0 "[ . 1 . 2]" 1
26 1 20 ALA H 1 20 ALA MB . . 3.060 2.832 2.772 2.887 . 0 0 "[ . 1 . 2]" 1
27 1 19 TRP H 1 20 ALA H . . 3.490 2.610 2.275 2.845 . 0 0 "[ . 1 . 2]" 1
28 1 5 PHE H 1 83 ASN QD . . 4.070 2.460 1.927 2.784 . 0 0 "[ . 1 . 2]" 1
29 1 10 ALA HA 1 12 ASP H . . 4.550 3.905 3.768 4.177 . 0 0 "[ . 1 . 2]" 1
30 1 12 ASP H 1 15 GLU QG . . 4.770 3.346 2.271 4.196 . 0 0 "[ . 1 . 2]" 1
31 1 11 ALA H 1 12 ASP H . . 3.430 2.626 2.433 2.793 . 0 0 "[ . 1 . 2]" 1
32 1 11 ALA MB 1 12 ASP H . . 3.450 2.726 2.638 2.806 . 0 0 "[ . 1 . 2]" 1
33 1 10 ALA MB 1 12 ASP H . . 3.540 2.887 2.611 3.116 . 0 0 "[ . 1 . 2]" 1
34 1 12 ASP H 1 47 VAL MG1 . . 4.300 3.657 2.928 4.109 . 0 0 "[ . 1 . 2]" 1
35 1 55 GLU H 1 55 GLU QB . . 3.130 2.383 2.096 2.568 . 0 0 "[ . 1 . 2]" 1
36 1 55 GLU H 1 56 GLU H . . 3.700 2.919 2.798 3.163 . 0 0 "[ . 1 . 2]" 1
37 1 54 LEU MD1 1 55 GLU H . . 4.140 2.865 2.083 3.989 . 0 0 "[ . 1 . 2]" 1
38 1 55 GLU H 1 55 GLU HG3 . . 4.340 3.282 2.165 4.009 . 0 0 "[ . 1 . 2]" 1
39 1 54 LEU QB 1 55 GLU H . . 3.350 3.336 3.269 3.455 0.105 14 0 "[ . 1 . 2]" 1
40 1 65 SER H 1 65 SER HB3 . . 3.800 3.313 2.458 3.781 . 0 0 "[ . 1 . 2]" 1
41 1 64 ASP HB3 1 65 SER H . . 4.260 3.507 1.969 4.121 . 0 0 "[ . 1 . 2]" 1
42 1 65 SER H 1 65 SER HB2 . . 3.690 2.964 2.217 3.652 . 0 0 "[ . 1 . 2]" 1
43 1 64 ASP HB2 1 65 SER H . . 3.970 3.420 1.967 4.079 0.109 12 0 "[ . 1 . 2]" 1
44 1 64 ASP HA 1 65 SER H . . 3.110 2.527 2.139 3.545 0.435 4 0 "[ . 1 . 2]" 1
45 1 43 ASN H 1 43 ASN HB3 . . 3.360 3.158 2.302 3.744 0.384 20 0 "[ . 1 . 2]" 1
46 1 43 ASN H 1 43 ASN HB2 . . 3.690 2.760 2.202 3.243 . 0 0 "[ . 1 . 2]" 1
47 1 42 GLY H 1 43 ASN H . . 3.430 2.448 1.892 3.383 . 0 0 "[ . 1 . 2]" 1
48 1 88 ARG H 1 88 ARG HG2 . . 4.230 3.366 2.099 4.544 0.314 19 0 "[ . 1 . 2]" 1
49 1 88 ARG H 1 88 ARG HG3 . . 4.480 3.353 1.990 4.440 . 0 0 "[ . 1 . 2]" 1
50 1 87 PRO HA 1 88 ARG H . . 3.440 2.671 2.151 3.568 0.128 16 0 "[ . 1 . 2]" 1
51 1 72 VAL H 1 72 VAL MG2 . . 4.000 3.780 3.714 3.926 . 0 0 "[ . 1 . 2]" 1
52 1 72 VAL H 1 72 VAL MG1 . . 3.840 1.974 1.895 2.282 . 0 0 "[ . 1 . 2]" 1
53 1 71 LYS HA 1 72 VAL H . . 3.200 2.243 2.140 2.600 . 0 0 "[ . 1 . 2]" 1
54 1 72 VAL H 1 72 VAL HB . . 3.660 3.261 2.960 3.569 . 0 0 "[ . 1 . 2]" 1
55 1 38 MET H 1 38 MET HB2 . . 4.160 2.913 2.399 3.841 . 0 0 "[ . 1 . 2]" 1
56 1 38 MET H 1 72 VAL HA . . 3.320 2.682 2.235 3.107 . 0 0 "[ . 1 . 2]" 1
57 1 37 THR HB 1 38 MET H . . 4.680 3.603 3.480 3.739 . 0 0 "[ . 1 . 2]" 1
58 1 38 MET H 1 71 LYS H . . 4.070 3.840 3.333 3.940 . 0 0 "[ . 1 . 2]" 1
59 1 37 THR MG 1 38 MET H . . 3.880 3.722 3.608 3.785 . 0 0 "[ . 1 . 2]" 1
60 1 38 MET H 1 38 MET QG . . 4.680 3.174 1.968 4.138 . 0 0 "[ . 1 . 2]" 1
61 1 60 THR MG 1 61 GLY H . . 3.980 3.348 3.082 3.836 . 0 0 "[ . 1 . 2]" 1
62 1 60 THR HB 1 61 GLY H . . 3.350 2.192 1.955 2.541 . 0 0 "[ . 1 . 2]" 1
63 1 60 THR HA 1 61 GLY H . . 3.300 2.524 2.374 2.648 . 0 0 "[ . 1 . 2]" 1
64 1 89 ASN HA 1 89 ASN HD22 . . 4.180 3.982 3.663 4.892 0.712 20 1 "[ . 1 . +]" 1
65 1 17 ASN H 1 18 ARG H . . 3.640 2.552 2.470 2.662 . 0 0 "[ . 1 . 2]" 1
66 1 17 ASN H 1 17 ASN HB3 . . 4.000 3.449 2.239 3.610 . 0 0 "[ . 1 . 2]" 1
67 1 16 CYS HB3 1 17 ASN H . . 3.540 2.595 2.109 2.870 . 0 0 "[ . 1 . 2]" 1
68 1 17 ASN H 1 17 ASN QD . . 4.650 3.488 2.548 3.902 . 0 0 "[ . 1 . 2]" 1
69 1 17 ASN H 1 17 ASN HB2 . . 3.680 2.523 2.213 3.588 . 0 0 "[ . 1 . 2]" 1
70 1 16 CYS HB2 1 17 ASN H . . 4.000 3.468 3.166 3.794 . 0 0 "[ . 1 . 2]" 1
71 1 31 TYR H 1 31 TYR HB2 . . 4.160 2.380 2.199 2.886 . 0 0 "[ . 1 . 2]" 1
72 1 31 TYR H 1 31 TYR QD . . 4.230 2.583 2.176 3.250 . 0 0 "[ . 1 . 2]" 1
73 1 29 THR HB 1 31 TYR H . . 4.670 4.096 2.949 4.400 . 0 0 "[ . 1 . 2]" 1
74 1 30 ARG H 1 31 TYR H . . 3.250 1.969 1.859 2.096 . 0 0 "[ . 1 . 2]" 1
75 1 31 TYR H 1 31 TYR HB3 . . 3.890 3.609 3.484 3.897 0.007 10 0 "[ . 1 . 2]" 1
76 1 31 TYR H 1 52 VAL QG . . 4.190 3.903 3.654 3.987 . 0 0 "[ . 1 . 2]" 1
77 1 18 ARG H 1 18 ARG HB3 . . 3.470 3.034 2.304 3.504 0.034 11 0 "[ . 1 . 2]" 1
78 1 18 ARG H 1 18 ARG QG . . 4.010 3.705 2.784 4.009 . 0 0 "[ . 1 . 2]" 1
79 1 18 ARG H 1 18 ARG HB2 . . 3.490 2.228 2.158 2.765 . 0 0 "[ . 1 . 2]" 1
80 1 18 ARG H 1 18 ARG QD . . 4.380 3.854 2.024 4.379 . 0 0 "[ . 1 . 2]" 1
81 1 17 ASN HB2 1 18 ARG H . . 4.360 2.865 2.534 4.110 . 0 0 "[ . 1 . 2]" 1
82 1 18 ARG H 1 19 TRP H . . 3.650 2.789 2.652 3.121 . 0 0 "[ . 1 . 2]" 1
83 1 34 THR MG 1 35 GLN H . . 3.810 2.867 2.077 3.678 . 0 0 "[ . 1 . 2]" 1
84 1 35 GLN H 1 48 THR H . . 4.080 3.330 2.821 3.812 . 0 0 "[ . 1 . 2]" 1
85 1 35 GLN H 1 48 THR HB . . 4.340 3.971 3.022 4.162 . 0 0 "[ . 1 . 2]" 1
86 1 34 THR HA 1 35 GLN H . . 3.380 2.175 2.142 2.273 . 0 0 "[ . 1 . 2]" 1
87 1 35 GLN H 1 49 LYS HA . . 4.740 3.385 2.981 3.788 . 0 0 "[ . 1 . 2]" 1
88 1 13 ASN HD21 1 85 PRO HA . . 4.370 2.984 2.048 4.167 . 0 0 "[ . 1 . 2]" 1
89 1 13 ASN HA 1 13 ASN HD21 . . 4.910 3.721 2.353 4.489 . 0 0 "[ . 1 . 2]" 1
90 1 60 THR H 1 60 THR MG . . 3.590 3.066 1.980 3.465 . 0 0 "[ . 1 . 2]" 1
91 1 59 SER H 1 60 THR H . . 4.360 3.796 3.383 4.068 . 0 0 "[ . 1 . 2]" 1
92 1 59 SER HA 1 60 THR H . . 3.540 2.276 2.145 2.527 . 0 0 "[ . 1 . 2]" 1
93 1 16 CYS H 1 17 ASN H . . 3.520 2.840 2.716 3.024 . 0 0 "[ . 1 . 2]" 1
94 1 16 CYS H 1 16 CYS HB3 . . 3.480 3.016 2.728 3.118 . 0 0 "[ . 1 . 2]" 1
95 1 15 GLU H 1 16 CYS H . . 3.560 2.825 2.587 3.003 . 0 0 "[ . 1 . 2]" 1
96 1 15 GLU HB3 1 16 CYS H . . 4.070 3.258 2.695 4.065 . 0 0 "[ . 1 . 2]" 1
97 1 16 CYS H 1 16 CYS HB2 . . 3.410 2.150 2.109 2.343 . 0 0 "[ . 1 . 2]" 1
98 1 15 GLU HB2 1 16 CYS H . . 4.040 2.904 2.282 3.984 . 0 0 "[ . 1 . 2]" 1
99 1 34 THR HB 1 75 SER H . . 4.360 3.584 2.829 4.196 . 0 0 "[ . 1 . 2]" 1
100 1 34 THR H 1 75 SER H . . 4.000 3.161 2.219 3.610 . 0 0 "[ . 1 . 2]" 1
101 1 74 THR MG 1 75 SER H . . 3.650 2.454 2.092 2.925 . 0 0 "[ . 1 . 2]" 1
102 1 74 THR HB 1 75 SER H . . 4.380 3.848 3.504 4.173 . 0 0 "[ . 1 . 2]" 1
103 1 74 THR HA 1 75 SER H . . 3.170 2.206 2.141 2.317 . 0 0 "[ . 1 . 2]" 1
104 1 25 CYS H 1 25 CYS HB3 . . 3.460 3.530 3.479 3.600 0.140 7 0 "[ . 1 . 2]" 1
105 1 24 TYR HA 1 25 CYS H . . 3.200 2.242 2.152 2.583 . 0 0 "[ . 1 . 2]" 1
106 1 3 LYS QB 1 25 CYS H . . 4.590 3.998 2.930 4.299 . 0 0 "[ . 1 . 2]" 1
107 1 24 TYR QD 1 25 CYS H . . 4.770 3.807 3.308 4.213 . 0 0 "[ . 1 . 2]" 1
108 1 25 CYS H 1 25 CYS HB2 . . 3.930 2.277 2.174 2.690 . 0 0 "[ . 1 . 2]" 1
109 1 24 TYR HB2 1 25 CYS H . . 4.320 3.961 3.064 4.148 . 0 0 "[ . 1 . 2]" 1
110 1 24 TYR HB3 1 25 CYS H . . 3.770 2.940 2.181 3.298 . 0 0 "[ . 1 . 2]" 1
111 1 36 HIS HA 1 48 THR H . . 4.910 3.454 3.047 3.811 . 0 0 "[ . 1 . 2]" 1
112 1 47 VAL MG2 1 48 THR H . . 3.950 2.183 1.917 2.677 . 0 0 "[ . 1 . 2]" 1
113 1 47 VAL HA 1 48 THR H . . 3.230 2.228 2.147 2.312 . 0 0 "[ . 1 . 2]" 1
114 1 48 THR H 1 48 THR HB . . 3.910 2.908 2.736 3.082 . 0 0 "[ . 1 . 2]" 1
115 1 47 VAL MG1 1 48 THR H . . 4.510 3.712 3.430 4.036 . 0 0 "[ . 1 . 2]" 1
116 1 80 ASN HA 1 82 CYS H . . 4.080 3.710 3.458 4.193 0.113 1 0 "[ . 1 . 2]" 1
117 1 82 CYS H 1 83 ASN H . . 3.770 2.655 2.335 2.904 . 0 0 "[ . 1 . 2]" 1
118 1 82 CYS H 1 82 CYS HB3 . . 3.490 2.573 2.325 2.670 . 0 0 "[ . 1 . 2]" 1
119 1 81 ILE H 1 82 CYS H . . 3.820 3.068 2.783 3.244 . 0 0 "[ . 1 . 2]" 1
120 1 82 CYS H 1 82 CYS HB2 . . 3.850 3.654 3.572 3.687 . 0 0 "[ . 1 . 2]" 1
121 1 78 GLU HB3 1 79 GLY H . . 4.300 3.842 3.519 4.287 . 0 0 "[ . 1 . 2]" 1
122 1 78 GLU HA 1 79 GLY H . . 3.180 3.189 2.151 3.493 0.313 6 0 "[ . 1 . 2]" 1
123 1 78 GLU HB2 1 79 GLY H . . 3.830 4.080 3.646 4.294 0.464 1 0 "[ . 1 . 2]" 1
124 1 70 HIS H 1 70 HIS HB3 . . 3.990 3.733 3.579 3.903 . 0 0 "[ . 1 . 2]" 1
125 1 70 HIS H 1 70 HIS HB2 . . 3.690 2.725 2.499 2.924 . 0 0 "[ . 1 . 2]" 1
126 1 23 ILE MD 1 24 TYR H . . 3.800 3.250 2.367 3.699 . 0 0 "[ . 1 . 2]" 1
127 1 24 TYR H 1 24 TYR QD . . 4.140 3.289 2.042 3.600 . 0 0 "[ . 1 . 2]" 1
128 1 24 TYR H 1 24 TYR HB2 . . 3.470 2.613 2.389 2.724 . 0 0 "[ . 1 . 2]" 1
129 1 23 ILE HB 1 24 TYR H . . 3.450 2.514 1.925 2.965 . 0 0 "[ . 1 . 2]" 1
130 1 24 TYR H 1 24 TYR HB3 . . 4.020 3.705 3.597 3.794 . 0 0 "[ . 1 . 2]" 1
131 1 23 ILE HA 1 24 TYR H . . 3.010 2.380 2.203 2.635 . 0 0 "[ . 1 . 2]" 1
132 1 76 CYS H 1 76 CYS HB2 . . 4.000 2.521 2.253 2.731 . 0 0 "[ . 1 . 2]" 1
133 1 60 THR MG 1 76 CYS H . . 3.770 3.296 1.933 3.608 . 0 0 "[ . 1 . 2]" 1
134 1 75 SER HA 1 76 CYS H . . 3.350 2.332 2.138 2.617 . 0 0 "[ . 1 . 2]" 1
135 1 75 SER HB3 1 76 CYS H . . 4.180 3.606 2.886 4.033 . 0 0 "[ . 1 . 2]" 1
136 1 75 SER HB2 1 76 CYS H . . 3.760 3.472 1.998 4.031 0.271 10 0 "[ . 1 . 2]" 1
137 1 38 MET HA 1 39 GLU H . . 3.200 2.497 2.347 2.720 . 0 0 "[ . 1 . 2]" 1
138 1 38 MET QG 1 39 GLU H . . 4.410 3.134 1.877 4.210 . 0 0 "[ . 1 . 2]" 1
139 1 39 GLU H 1 44 SER HA . . 4.280 3.934 3.169 4.173 . 0 0 "[ . 1 . 2]" 1
140 1 10 ALA HA 1 11 ALA H . . 2.980 2.174 2.141 2.292 . 0 0 "[ . 1 . 2]" 1
141 1 11 ALA H 1 11 ALA MB . . 2.880 2.132 2.032 2.231 . 0 0 "[ . 1 . 2]" 1
142 1 10 ALA MB 1 11 ALA H . . 3.360 3.073 2.660 3.233 . 0 0 "[ . 1 . 2]" 1
143 1 5 PHE H 1 5 PHE QD . . 3.810 3.094 2.303 3.506 . 0 0 "[ . 1 . 2]" 1
144 1 4 CYS HA 1 5 PHE H . . 3.430 2.389 2.186 2.688 . 0 0 "[ . 1 . 2]" 1
145 1 5 PHE H 1 5 PHE HB3 . . 3.480 3.560 3.483 3.603 0.123 1 0 "[ . 1 . 2]" 1
146 1 5 PHE H 1 5 PHE HB2 . . 4.040 2.382 2.186 2.694 . 0 0 "[ . 1 . 2]" 1
147 1 4 CYS HB3 1 5 PHE H . . 3.830 2.583 2.142 3.117 . 0 0 "[ . 1 . 2]" 1
148 1 47 VAL H 1 47 VAL HB . . 3.580 3.380 3.305 3.449 . 0 0 "[ . 1 . 2]" 1
149 1 46 SER QB 1 47 VAL H . . 3.660 2.783 2.116 3.352 . 0 0 "[ . 1 . 2]" 1
150 1 47 VAL H 1 47 VAL MG2 . . 4.370 4.004 3.973 4.026 . 0 0 "[ . 1 . 2]" 1
151 1 46 SER HA 1 47 VAL H . . 3.060 2.438 2.342 2.553 . 0 0 "[ . 1 . 2]" 1
152 1 47 VAL H 1 47 VAL MG1 . . 3.670 2.403 2.263 2.535 . 0 0 "[ . 1 . 2]" 1
153 1 78 GLU H 1 78 GLU HB3 . . 3.950 3.125 2.632 3.712 . 0 0 "[ . 1 . 2]" 1
154 1 77 CYS HA 1 78 GLU H . . 3.240 2.530 2.298 2.675 . 0 0 "[ . 1 . 2]" 1
155 1 78 GLU H 1 78 GLU HB2 . . 3.570 2.981 2.566 3.785 0.215 14 0 "[ . 1 . 2]" 1
156 1 77 CYS HB2 1 78 GLU H . . 3.850 3.220 2.785 3.734 . 0 0 "[ . 1 . 2]" 1
157 1 78 GLU H 1 78 GLU QG . . 4.960 3.747 2.061 4.280 . 0 0 "[ . 1 . 2]" 1
158 1 77 CYS HB3 1 78 GLU H . . 3.640 2.285 2.090 2.742 . 0 0 "[ . 1 . 2]" 1
159 1 23 ILE H 1 23 ILE QG . . 4.380 2.094 1.929 3.395 . 0 0 "[ . 1 . 2]" 1
160 1 23 ILE H 1 23 ILE MD . . 4.040 3.399 1.824 3.880 . 0 0 "[ . 1 . 2]" 1
161 1 23 ILE H 1 23 ILE HB . . 3.990 3.807 3.744 3.867 . 0 0 "[ . 1 . 2]" 1
162 1 23 ILE H 1 23 ILE MG . . 4.000 2.943 2.572 3.228 . 0 0 "[ . 1 . 2]" 1
163 1 22 ASP HA 1 23 ILE H . . 3.290 2.415 2.233 2.592 . 0 0 "[ . 1 . 2]" 1
164 1 62 CYS HA 1 74 THR H . . 4.020 2.684 2.407 3.429 . 0 0 "[ . 1 . 2]" 1
165 1 73 CYS HA 1 74 THR H . . 3.340 2.322 2.259 2.632 . 0 0 "[ . 1 . 2]" 1
166 1 73 CYS HB2 1 74 THR H . . 4.220 2.829 1.960 2.994 . 0 0 "[ . 1 . 2]" 1
167 1 74 THR H 1 74 THR MG . . 4.690 3.889 3.847 3.940 . 0 0 "[ . 1 . 2]" 1
168 1 74 THR H 1 74 THR HB . . 4.040 2.825 2.721 2.954 . 0 0 "[ . 1 . 2]" 1
169 1 81 ILE HA 1 83 ASN H . . 4.150 3.036 2.948 3.247 . 0 0 "[ . 1 . 2]" 1
170 1 83 ASN H 1 83 ASN HB3 . . 4.140 3.609 3.568 3.660 . 0 0 "[ . 1 . 2]" 1
171 1 82 CYS HB3 1 83 ASN H . . 4.440 4.397 4.095 4.559 0.119 1 0 "[ . 1 . 2]" 1
172 1 13 ASN HD22 1 85 PRO HA . . 4.080 3.308 2.220 4.171 0.091 17 0 "[ . 1 . 2]" 1
173 1 13 ASN H 1 13 ASN HD22 . . 6.000 4.298 3.002 5.831 . 0 0 "[ . 1 . 2]" 1
174 1 72 VAL MG2 1 73 CYS H . . 4.060 2.229 2.033 2.442 . 0 0 "[ . 1 . 2]" 1
175 1 72 VAL HA 1 73 CYS H . . 3.150 2.187 2.145 2.217 . 0 0 "[ . 1 . 2]" 1
176 1 36 HIS H 1 73 CYS H . . 4.280 3.377 3.054 3.851 . 0 0 "[ . 1 . 2]" 1
177 1 72 VAL MG1 1 73 CYS H . . 4.380 4.072 3.947 4.182 . 0 0 "[ . 1 . 2]" 1
178 1 72 VAL HB 1 73 CYS H . . 4.520 3.961 3.865 4.155 . 0 0 "[ . 1 . 2]" 1
179 1 73 CYS H 1 73 CYS HB3 . . 4.020 2.715 2.337 3.467 . 0 0 "[ . 1 . 2]" 1
180 1 71 LYS H 1 71 LYS QG . . 3.910 3.011 1.929 4.053 0.143 7 0 "[ . 1 . 2]" 1
181 1 71 LYS H 1 71 LYS QB . . 3.520 2.533 2.167 3.138 . 0 0 "[ . 1 . 2]" 1
182 1 70 HIS HA 1 71 LYS H . . 3.300 2.242 2.157 2.566 . 0 0 "[ . 1 . 2]" 1
183 1 71 LYS H 1 71 LYS QE . . 3.920 3.680 2.746 4.019 0.099 19 0 "[ . 1 . 2]" 1
184 1 70 HIS HB2 1 71 LYS H . . 4.170 3.855 3.359 4.021 . 0 0 "[ . 1 . 2]" 1
185 1 80 ASN HD22 1 81 ILE MG . . 4.510 3.651 2.613 4.667 0.157 6 0 "[ . 1 . 2]" 1
186 1 40 VAL HB 1 41 THR H . . 3.770 3.613 2.829 3.698 . 0 0 "[ . 1 . 2]" 1
187 1 41 THR H 1 41 THR HB . . 4.200 3.662 3.521 3.959 . 0 0 "[ . 1 . 2]" 1
188 1 41 THR H 1 42 GLY H . . 3.580 2.746 2.535 3.088 . 0 0 "[ . 1 . 2]" 1
189 1 13 ASN H 1 13 ASN HD21 . . 4.730 3.650 2.277 4.835 0.105 2 0 "[ . 1 . 2]" 1
190 1 12 ASP QB 1 13 ASN H . . 3.340 2.821 2.180 3.188 . 0 0 "[ . 1 . 2]" 1
191 1 13 ASN H 1 13 ASN QB . . 3.390 2.424 2.128 2.699 . 0 0 "[ . 1 . 2]" 1
192 1 13 ASN H 1 47 VAL MG1 . . 4.240 3.242 2.577 3.832 . 0 0 "[ . 1 . 2]" 1
193 1 15 GLU H 1 15 GLU QG . . 3.530 2.669 1.919 3.720 0.190 3 0 "[ . 1 . 2]" 1
194 1 14 TYR QD 1 15 GLU H . . 3.890 3.543 2.529 3.730 . 0 0 "[ . 1 . 2]" 1
195 1 15 GLU H 1 15 GLU HB2 . . 3.730 2.622 2.188 3.590 . 0 0 "[ . 1 . 2]" 1
196 1 14 TYR QB 1 15 GLU H . . 3.310 2.418 1.892 3.426 0.116 3 0 "[ . 1 . 2]" 1
197 1 33 TYR H 1 52 VAL QG . . 4.460 2.554 2.036 3.019 . 0 0 "[ . 1 . 2]" 1
198 1 33 TYR H 1 33 TYR HB3 . . 3.910 2.452 2.228 2.661 . 0 0 "[ . 1 . 2]" 1
199 1 32 CYS HA 1 33 TYR H . . 3.360 2.147 2.139 2.170 . 0 0 "[ . 1 . 2]" 1
200 1 33 TYR H 1 33 TYR HB2 . . 3.690 3.033 2.605 3.720 0.030 9 0 "[ . 1 . 2]" 1
201 1 29 THR H 1 29 THR MG . . 3.700 3.145 2.396 3.547 . 0 0 "[ . 1 . 2]" 1
202 1 29 THR H 1 29 THR HB . . 3.890 3.740 3.651 3.867 . 0 0 "[ . 1 . 2]" 1
203 1 3 LYS QG 1 4 CYS H . . 4.190 3.877 3.305 4.043 . 0 0 "[ . 1 . 2]" 1
204 1 3 LYS QB 1 4 CYS H . . 3.940 2.641 1.900 3.142 . 0 0 "[ . 1 . 2]" 1
205 1 4 CYS H 1 4 CYS HB2 . . 3.940 2.844 2.672 3.027 . 0 0 "[ . 1 . 2]" 1
206 1 3 LYS HA 1 4 CYS H . . 3.280 2.327 2.160 2.735 . 0 0 "[ . 1 . 2]" 1
207 1 80 ASN H 1 80 ASN HB3 . . 3.890 2.550 2.276 2.946 . 0 0 "[ . 1 . 2]" 1
208 1 80 ASN H 1 80 ASN HB2 . . 3.620 3.418 2.324 3.603 . 0 0 "[ . 1 . 2]" 1
209 1 68 GLU QB 1 69 GLY H . . 4.520 3.001 1.979 4.028 . 0 0 "[ . 1 . 2]" 1
210 1 69 GLY H 1 70 HIS H . . 4.020 3.395 1.981 3.854 . 0 0 "[ . 1 . 2]" 1
211 1 68 GLU HA 1 69 GLY H . . 3.470 2.711 2.143 3.510 0.040 1 0 "[ . 1 . 2]" 1
212 1 63 ARG HA 1 91 THR H . . 4.140 3.768 2.823 3.963 . 0 0 "[ . 1 . 2]" 1
213 1 91 THR H 1 91 THR MG . . 4.740 3.848 3.647 4.046 . 0 0 "[ . 1 . 2]" 1
214 1 85 PRO HA 1 86 LEU H . . 3.410 2.222 2.164 2.629 . 0 0 "[ . 1 . 2]" 1
215 1 86 LEU H 1 86 LEU HB3 . . 3.760 3.134 2.733 3.584 . 0 0 "[ . 1 . 2]" 1
216 1 86 LEU H 1 86 LEU HG . . 3.890 2.404 1.943 3.747 . 0 0 "[ . 1 . 2]" 1
217 1 86 LEU H 1 86 LEU QD . . 4.600 2.280 1.655 2.999 . 0 0 "[ . 1 . 2]" 1
218 1 85 PRO HB3 1 86 LEU H . . 4.320 3.799 3.217 3.947 . 0 0 "[ . 1 . 2]" 1
219 1 85 PRO HB2 1 86 LEU H . . 3.560 3.208 2.093 3.451 . 0 0 "[ . 1 . 2]" 1
220 1 34 THR H 1 34 THR HB . . 3.750 3.085 2.698 3.686 . 0 0 "[ . 1 . 2]" 1
221 1 34 THR H 1 34 THR MG . . 4.450 3.819 3.390 4.011 . 0 0 "[ . 1 . 2]" 1
222 1 33 TYR HA 1 34 THR H . . 3.130 2.222 2.139 2.364 . 0 0 "[ . 1 . 2]" 1
223 1 34 THR H 1 76 CYS HA . . 4.250 3.273 2.805 3.673 . 0 0 "[ . 1 . 2]" 1
224 1 64 ASP H 1 64 ASP HB3 . . 3.560 2.994 2.300 3.637 0.077 6 0 "[ . 1 . 2]" 1
225 1 63 ARG HB2 1 64 ASP H . . 3.810 2.769 1.935 3.772 . 0 0 "[ . 1 . 2]" 1
226 1 63 ARG HG3 1 64 ASP H . . 4.350 3.862 2.045 4.926 0.576 9 2 "[ . +- . 2]" 1
227 1 64 ASP H 1 64 ASP HB2 . . 3.810 2.965 2.202 3.636 . 0 0 "[ . 1 . 2]" 1
228 1 63 ARG HB3 1 64 ASP H . . 3.690 3.005 2.061 4.025 0.335 11 0 "[ . 1 . 2]" 1
229 1 63 ARG HA 1 64 ASP H . . 3.430 2.556 2.330 2.736 . 0 0 "[ . 1 . 2]" 1
230 1 5 PHE HA 1 6 THR H . . 3.300 2.190 2.138 2.325 . 0 0 "[ . 1 . 2]" 1
231 1 6 THR H 1 6 THR MG . . 4.130 3.790 3.751 3.861 . 0 0 "[ . 1 . 2]" 1
232 1 5 PHE HB2 1 6 THR H . . 4.360 4.162 3.666 4.454 0.094 10 0 "[ . 1 . 2]" 1
233 1 31 TYR HB2 1 32 CYS H . . 3.610 3.472 2.832 3.898 0.288 18 0 "[ . 1 . 2]" 1
234 1 31 TYR QD 1 32 CYS H . . 4.630 3.467 2.691 3.939 . 0 0 "[ . 1 . 2]" 1
235 1 31 TYR HA 1 32 CYS H . . 3.430 2.569 2.393 2.713 . 0 0 "[ . 1 . 2]" 1
236 1 32 CYS H 1 32 CYS HB2 . . 4.130 2.687 2.308 2.937 . 0 0 "[ . 1 . 2]" 1
237 1 31 TYR HB3 1 32 CYS H . . 4.250 2.102 1.959 2.525 . 0 0 "[ . 1 . 2]" 1
238 1 30 ARG H 1 31 TYR QD . . 4.400 3.933 3.396 4.361 . 0 0 "[ . 1 . 2]" 1
239 1 29 THR HB 1 30 ARG H . . 3.960 2.955 1.996 3.649 . 0 0 "[ . 1 . 2]" 1
240 1 29 THR HA 1 30 ARG H . . 3.550 2.269 2.142 2.718 . 0 0 "[ . 1 . 2]" 1
241 1 40 VAL H 1 70 HIS HA . . 4.340 3.535 2.626 4.175 . 0 0 "[ . 1 . 2]" 1
242 1 39 GLU HA 1 40 VAL H . . 3.240 2.452 2.139 2.610 . 0 0 "[ . 1 . 2]" 1
243 1 40 VAL H 1 41 THR H . . 4.090 2.742 2.586 3.082 . 0 0 "[ . 1 . 2]" 1
244 1 10 ALA H 1 47 VAL H . . 3.790 3.249 2.842 3.604 . 0 0 "[ . 1 . 2]" 1
245 1 9 LYS HA 1 10 ALA H . . 3.300 2.715 2.447 2.866 . 0 0 "[ . 1 . 2]" 1
246 1 10 ALA H 1 10 ALA MB . . 3.220 2.193 2.083 2.396 . 0 0 "[ . 1 . 2]" 1
247 1 8 GLU HA 1 10 ALA H . . 4.400 4.020 3.609 4.769 0.369 7 0 "[ . 1 . 2]" 1
248 1 45 ILE H 1 45 ILE MD . . 4.750 3.650 1.912 4.240 . 0 0 "[ . 1 . 2]" 1
249 1 38 MET HA 1 45 ILE H . . 4.020 2.464 1.936 3.104 . 0 0 "[ . 1 . 2]" 1
250 1 45 ILE H 1 45 ILE HB . . 4.110 2.609 2.481 2.723 . 0 0 "[ . 1 . 2]" 1
251 1 45 ILE H 1 45 ILE HG12 . . 4.370 3.439 2.489 4.462 0.092 19 0 "[ . 1 . 2]" 1
252 1 31 TYR H 1 52 VAL H . . 4.280 3.950 3.636 4.076 . 0 0 "[ . 1 . 2]" 1
253 1 51 CYS HA 1 52 VAL H . . 3.280 2.186 2.145 2.247 . 0 0 "[ . 1 . 2]" 1
254 1 52 VAL H 1 52 VAL QG . . 3.330 2.278 2.021 2.393 . 0 0 "[ . 1 . 2]" 1
255 1 51 CYS HB3 1 52 VAL H . . 4.290 3.181 2.867 3.856 . 0 0 "[ . 1 . 2]" 1
256 1 32 CYS HA 1 52 VAL H . . 4.410 2.738 2.272 3.373 . 0 0 "[ . 1 . 2]" 1
257 1 56 GLU H 1 57 CYS H . . 3.350 2.643 2.538 2.785 . 0 0 "[ . 1 . 2]" 1
258 1 57 CYS H 1 57 CYS HB3 . . 4.150 3.528 3.467 3.572 . 0 0 "[ . 1 . 2]" 1
259 1 56 GLU HB2 1 57 CYS H . . 4.040 2.940 2.868 3.124 . 0 0 "[ . 1 . 2]" 1
260 1 55 GLU HA 1 57 CYS H . . 4.240 4.117 3.932 4.225 . 0 0 "[ . 1 . 2]" 1
261 1 56 GLU HB3 1 57 CYS H . . 4.470 3.790 3.513 3.958 . 0 0 "[ . 1 . 2]" 1
262 1 57 CYS H 1 57 CYS HB2 . . 3.560 2.281 2.161 2.349 . 0 0 "[ . 1 . 2]" 1
263 1 56 GLU QG 1 57 CYS H . . 4.390 4.284 4.179 4.619 0.229 14 0 "[ . 1 . 2]" 1
264 1 50 ARG HG2 1 51 CYS H . . 3.630 2.356 1.941 4.250 0.620 2 1 "[ + . 1 . 2]" 1
265 1 50 ARG HA 1 51 CYS H . . 3.230 2.443 2.197 2.584 . 0 0 "[ . 1 . 2]" 1
266 1 51 CYS H 1 51 CYS HB3 . . 3.990 3.612 3.526 3.710 . 0 0 "[ . 1 . 2]" 1
267 1 51 CYS H 1 51 CYS HB2 . . 3.540 2.431 2.264 2.686 . 0 0 "[ . 1 . 2]" 1
268 1 84 LEU H 1 84 LEU HB2 . . 3.320 2.594 2.219 2.883 . 0 0 "[ . 1 . 2]" 1
269 1 84 LEU H 1 84 LEU MD1 . . 4.440 4.021 3.620 4.310 . 0 0 "[ . 1 . 2]" 1
270 1 83 ASN HB3 1 84 LEU H . . 4.760 4.012 3.673 4.478 . 0 0 "[ . 1 . 2]" 1
271 1 84 LEU H 1 84 LEU MD2 . . 4.630 3.510 1.950 4.377 . 0 0 "[ . 1 . 2]" 1
272 1 33 TYR H 1 50 ARG H . . 4.210 3.541 3.134 4.010 . 0 0 "[ . 1 . 2]" 1
273 1 33 TYR QD 1 50 ARG H . . 3.890 3.093 2.059 3.771 . 0 0 "[ . 1 . 2]" 1
274 1 49 LYS HA 1 50 ARG H . . 3.330 2.206 2.144 2.366 . 0 0 "[ . 1 . 2]" 1
275 1 35 GLN HA 1 35 GLN HE21 . . 5.090 4.084 1.937 4.616 . 0 0 "[ . 1 . 2]" 1
276 1 6 THR HA 1 7 CYS H . . 3.140 2.239 2.187 2.314 . 0 0 "[ . 1 . 2]" 1
277 1 6 THR MG 1 7 CYS H . . 3.950 3.356 3.211 3.508 . 0 0 "[ . 1 . 2]" 1
278 1 7 CYS H 1 50 ARG HA . . 4.130 4.005 3.963 4.104 . 0 0 "[ . 1 . 2]" 1
279 1 7 CYS H 1 49 LYS QG . . 3.820 3.667 3.231 3.916 0.096 10 0 "[ . 1 . 2]" 1
280 1 7 CYS H 1 49 LYS H . . 3.480 3.224 3.003 3.356 . 0 0 "[ . 1 . 2]" 1
281 1 81 ILE H 1 81 ILE MD . . 4.680 4.362 3.033 4.657 . 0 0 "[ . 1 . 2]" 1
282 1 81 ILE H 1 81 ILE HG12 . . 4.700 3.978 2.426 5.157 0.457 2 0 "[ . 1 . 2]" 1
283 1 81 ILE H 1 81 ILE MG . . 3.810 2.962 2.261 3.945 0.135 1 0 "[ . 1 . 2]" 1
284 1 80 ASN HB3 1 81 ILE H . . 4.690 3.672 3.266 4.140 . 0 0 "[ . 1 . 2]" 1
285 1 80 ASN HB2 1 81 ILE H . . 4.700 2.535 1.999 3.944 . 0 0 "[ . 1 . 2]" 1
286 1 55 GLU HA 1 58 LEU H . . 4.220 3.996 3.689 4.100 . 0 0 "[ . 1 . 2]" 1
287 1 58 LEU H 1 58 LEU QD . . 4.030 3.553 2.273 3.730 . 0 0 "[ . 1 . 2]" 1
288 1 57 CYS H 1 58 LEU H . . 3.430 2.788 2.532 2.915 . 0 0 "[ . 1 . 2]" 1
289 1 7 CYS HB3 1 8 GLU H . . 4.310 2.578 1.935 4.284 . 0 0 "[ . 1 . 2]" 1
290 1 8 GLU H 1 8 GLU HG3 . . 4.550 4.165 3.394 4.818 0.268 17 0 "[ . 1 . 2]" 1
291 1 7 CYS HB2 1 8 GLU H . . 4.530 3.765 2.906 4.265 . 0 0 "[ . 1 . 2]" 1
292 1 8 GLU H 1 8 GLU HB2 . . 4.190 3.574 2.348 4.080 . 0 0 "[ . 1 . 2]" 1
293 1 8 GLU H 1 8 GLU HG2 . . 5.710 3.695 2.392 4.758 . 0 0 "[ . 1 . 2]" 1
294 1 49 LYS H 1 49 LYS QE . . 5.880 5.066 4.285 6.254 0.374 4 0 "[ . 1 . 2]" 1
295 1 8 GLU HA 1 49 LYS H . . 4.220 3.794 3.220 3.985 . 0 0 "[ . 1 . 2]" 1
296 1 48 THR HA 1 49 LYS H . . 3.210 2.194 2.140 2.273 . 0 0 "[ . 1 . 2]" 1
297 1 49 LYS H 1 49 LYS QD . . 4.760 4.330 2.981 4.708 . 0 0 "[ . 1 . 2]" 1
298 1 49 LYS H 1 49 LYS QG . . 4.280 3.149 2.507 4.204 . 0 0 "[ . 1 . 2]" 1
299 1 94 THR H 1 94 THR MG . . 4.440 3.814 3.734 3.920 . 0 0 "[ . 1 . 2]" 1
300 1 93 ALA MB 1 94 THR H . . 4.360 2.954 2.129 3.707 . 0 0 "[ . 1 . 2]" 1
301 1 59 SER H 1 60 THR MG . . 4.590 3.862 3.298 4.486 . 0 0 "[ . 1 . 2]" 1
302 1 59 SER H 1 59 SER HB2 . . 4.140 3.386 2.551 3.763 . 0 0 "[ . 1 . 2]" 1
303 1 58 LEU H 1 59 SER H . . 3.610 2.458 2.141 2.789 . 0 0 "[ . 1 . 2]" 1
304 1 43 ASN HB3 1 44 SER H . . 4.470 3.218 1.991 4.134 . 0 0 "[ . 1 . 2]" 1
305 1 44 SER H 1 44 SER HB3 . . 3.650 2.992 2.420 3.608 . 0 0 "[ . 1 . 2]" 1
306 1 44 SER H 1 44 SER HB2 . . 3.880 3.265 2.307 3.599 . 0 0 "[ . 1 . 2]" 1
307 1 43 ASN HB2 1 44 SER H . . 3.950 4.011 3.514 4.278 0.328 7 0 "[ . 1 . 2]" 1
308 1 37 THR HB 1 46 SER H . . 3.830 3.626 3.274 3.727 . 0 0 "[ . 1 . 2]" 1
309 1 38 MET HA 1 46 SER H . . 4.650 3.933 3.511 4.290 . 0 0 "[ . 1 . 2]" 1
310 1 45 ILE HB 1 46 SER H . . 3.800 2.708 2.380 3.024 . 0 0 "[ . 1 . 2]" 1
311 1 45 ILE H 1 46 SER H . . 3.430 2.063 1.869 2.239 . 0 0 "[ . 1 . 2]" 1
312 1 45 ILE MG 1 46 SER H . . 4.200 3.564 3.326 3.846 . 0 0 "[ . 1 . 2]" 1
313 1 37 THR H 1 46 SER H . . 4.340 3.612 3.376 4.060 . 0 0 "[ . 1 . 2]" 1
314 1 44 SER HA 1 46 SER H . . 4.440 3.872 3.598 4.274 . 0 0 "[ . 1 . 2]" 1
315 1 76 CYS HA 1 77 CYS H . . 3.220 2.391 2.154 2.678 . 0 0 "[ . 1 . 2]" 1
316 1 76 CYS HB3 1 77 CYS H . . 3.910 2.557 1.944 3.371 . 0 0 "[ . 1 . 2]" 1
317 1 19 TRP H 1 19 TRP HB2 . . 3.610 2.305 2.184 2.485 . 0 0 "[ . 1 . 2]" 1
318 1 18 ARG HB3 1 19 TRP H . . 4.470 2.837 1.958 3.617 . 0 0 "[ . 1 . 2]" 1
319 1 19 TRP H 1 19 TRP HB3 . . 3.840 3.556 3.425 3.645 . 0 0 "[ . 1 . 2]" 1
320 1 18 ARG HB2 1 19 TRP H . . 4.070 3.462 2.756 4.107 0.037 8 0 "[ . 1 . 2]" 1
321 1 3 LYS H 1 3 LYS QD . . 5.270 4.141 2.003 5.069 . 0 0 "[ . 1 . 2]" 1
322 1 2 PHE HB3 1 3 LYS H . . 3.900 3.157 2.407 4.243 0.343 12 0 "[ . 1 . 2]" 1
323 1 3 LYS H 1 3 LYS QG . . 4.440 2.829 2.030 3.515 . 0 0 "[ . 1 . 2]" 1
324 1 2 PHE HB2 1 3 LYS H . . 4.120 3.648 2.438 3.940 . 0 0 "[ . 1 . 2]" 1
325 1 3 LYS H 1 3 LYS QB . . 3.790 2.809 2.452 3.175 . 0 0 "[ . 1 . 2]" 1
326 1 2 PHE QD 1 3 LYS H . . 4.260 3.957 2.579 4.400 0.140 12 0 "[ . 1 . 2]" 1
327 1 2 PHE HA 1 3 LYS H . . 3.420 2.432 2.191 3.465 0.045 8 0 "[ . 1 . 2]" 1
328 1 8 GLU HG3 1 9 LYS H . . 4.560 4.173 2.949 5.244 0.684 10 4 "[- . + *.* 2]" 1
329 1 9 LYS H 1 48 THR HA . . 3.970 3.474 2.909 3.805 . 0 0 "[ . 1 . 2]" 1
330 1 9 LYS H 1 10 ALA H . . 3.810 2.882 2.794 3.143 . 0 0 "[ . 1 . 2]" 1
331 1 8 GLU HA 1 9 LYS H . . 3.260 2.154 2.138 2.183 . 0 0 "[ . 1 . 2]" 1
332 1 28 GLU H 1 28 GLU HB2 . . 4.020 3.440 2.881 3.928 . 0 0 "[ . 1 . 2]" 1
333 1 28 GLU H 1 28 GLU QG . . 4.040 3.271 2.537 4.172 0.132 18 0 "[ . 1 . 2]" 1
334 1 28 GLU H 1 29 THR H . . 3.950 2.862 2.678 3.172 . 0 0 "[ . 1 . 2]" 1
335 1 28 GLU H 1 28 GLU HB3 . . 3.900 3.770 2.912 3.927 0.027 12 0 "[ . 1 . 2]" 1
336 1 13 ASN H 1 14 TYR H . . 3.940 2.734 2.591 2.863 . 0 0 "[ . 1 . 2]" 1
337 1 14 TYR H 1 15 GLU H . . 3.380 2.852 2.586 3.170 . 0 0 "[ . 1 . 2]" 1
338 1 14 TYR H 1 14 TYR QD . . 4.180 2.890 2.303 4.067 . 0 0 "[ . 1 . 2]" 1
339 1 13 ASN QB 1 14 TYR H . . 3.600 2.883 2.166 3.460 . 0 0 "[ . 1 . 2]" 1
340 1 14 TYR H 1 14 TYR QB . . 2.970 2.475 2.146 2.656 . 0 0 "[ . 1 . 2]" 1
341 1 94 THR HB 1 95 PHE H . . 4.480 3.464 2.101 4.278 . 0 0 "[ . 1 . 2]" 1
342 1 32 CYS HA 1 51 CYS HA . . 3.920 2.355 1.989 2.691 . 0 0 "[ . 1 . 2]" 1
343 1 86 LEU HA 1 86 LEU QD . . 3.740 3.374 2.995 3.445 . 0 0 "[ . 1 . 2]" 1
344 1 49 LYS HA 1 49 LYS QG . . 3.940 2.558 2.159 2.993 . 0 0 "[ . 1 . 2]" 1
345 1 2 PHE HA 1 2 PHE QD . . 3.590 2.562 2.173 3.671 0.081 13 0 "[ . 1 . 2]" 1
346 1 52 VAL HA 1 56 GLU HB2 . . 4.140 4.149 4.085 4.239 0.099 15 0 "[ . 1 . 2]" 1
347 1 52 VAL HA 1 52 VAL QG . . 2.880 2.322 2.197 2.392 . 0 0 "[ . 1 . 2]" 1
348 1 52 VAL HA 1 53 PRO HD2 . . 2.960 2.386 2.367 2.431 . 0 0 "[ . 1 . 2]" 1
349 1 81 ILE HA 1 81 ILE MG . . 3.090 2.700 2.228 3.201 0.111 19 0 "[ . 1 . 2]" 1
350 1 31 TYR HA 1 31 TYR QD . . 3.300 3.002 2.554 3.153 . 0 0 "[ . 1 . 2]" 1
351 1 36 HIS HA 1 86 LEU QD . . 4.570 4.291 3.827 4.482 . 0 0 "[ . 1 . 2]" 1
352 1 36 HIS HA 1 47 VAL MG1 . . 4.200 4.334 4.260 4.421 0.221 14 0 "[ . 1 . 2]" 1
353 1 36 HIS HA 1 47 VAL HA . . 3.130 2.353 2.169 2.527 . 0 0 "[ . 1 . 2]" 1
354 1 47 VAL HA 1 47 VAL MG1 . . 3.220 3.195 3.183 3.203 . 0 0 "[ . 1 . 2]" 1
355 1 47 VAL HA 1 47 VAL MG2 . . 3.150 2.291 2.158 2.395 . 0 0 "[ . 1 . 2]" 1
356 1 50 ARG HA 1 50 ARG HG3 . . 3.400 2.560 2.174 3.956 0.556 2 1 "[ + . 1 . 2]" 1
357 1 34 THR MG 1 49 LYS HA . . 3.920 3.613 2.977 3.969 0.049 18 0 "[ . 1 . 2]" 1
358 1 33 TYR HA 1 76 CYS HA . . 3.050 2.786 1.979 3.099 0.049 7 0 "[ . 1 . 2]" 1
359 1 39 GLU HA 1 70 HIS HA . . 3.530 2.911 2.371 3.541 0.011 11 0 "[ . 1 . 2]" 1
360 1 14 TYR HA 1 14 TYR QD . . 3.600 2.876 2.477 3.718 0.118 10 0 "[ . 1 . 2]" 1
361 1 38 MET HA 1 44 SER HA . . 3.430 2.495 1.995 2.819 . 0 0 "[ . 1 . 2]" 1
362 1 36 HIS HB3 1 86 LEU QD . . 4.290 2.922 2.000 3.616 . 0 0 "[ . 1 . 2]" 1
363 1 43 ASN HB3 1 43 ASN HD22 . . 3.910 3.776 3.437 4.098 0.188 2 0 "[ . 1 . 2]" 1
364 1 35 GLN HA 1 74 THR MG . . 3.490 3.453 3.270 3.536 0.046 12 0 "[ . 1 . 2]" 1
365 1 6 THR HA 1 49 LYS QB . . 3.560 3.338 2.713 3.549 . 0 0 "[ . 1 . 2]" 1
366 1 5 PHE HA 1 5 PHE QD . . 3.280 2.300 1.997 3.063 . 0 0 "[ . 1 . 2]" 1
367 1 72 VAL HA 1 72 VAL MG2 . . 3.100 2.438 2.370 2.526 . 0 0 "[ . 1 . 2]" 1
368 1 62 CYS HA 1 73 CYS HA . . 3.030 3.175 3.065 3.391 0.361 14 0 "[ . 1 . 2]" 1
369 1 29 THR HB 1 52 VAL HA . . 3.910 3.829 3.188 3.945 0.035 7 0 "[ . 1 . 2]" 1
370 1 50 ARG QB 1 52 VAL QG . . 3.250 3.018 2.722 3.210 . 0 0 "[ . 1 . 2]" 1
371 1 35 GLN HB3 1 35 GLN HE21 . . 4.690 3.673 2.121 4.577 . 0 0 "[ . 1 . 2]" 1
372 1 74 THR HA 1 74 THR MG . . 2.930 2.185 2.033 2.419 . 0 0 "[ . 1 . 2]" 1
373 1 33 TYR QD 1 49 LYS HA . . 3.730 3.576 3.029 3.877 0.147 15 0 "[ . 1 . 2]" 1
374 1 34 THR HA 1 49 LYS HA . . 3.080 2.641 2.273 3.049 . 0 0 "[ . 1 . 2]" 1
375 1 51 CYS HA 1 52 VAL QG . . 4.210 3.250 3.131 3.500 . 0 0 "[ . 1 . 2]" 1
376 1 33 TYR HA 1 33 TYR QD . . 3.510 3.119 2.528 3.695 0.185 11 0 "[ . 1 . 2]" 1
377 1 49 LYS HA 1 49 LYS QD . . 3.940 3.456 2.345 4.118 0.178 8 0 "[ . 1 . 2]" 1
378 1 35 GLN HA 1 74 THR HA . . 3.150 2.671 2.290 2.900 . 0 0 "[ . 1 . 2]" 1
379 1 11 ALA HA 1 46 SER HA . . 3.350 2.861 2.499 3.361 0.011 6 0 "[ . 1 . 2]" 1
380 1 2 PHE HA 1 80 ASN HB2 . . 4.310 3.692 2.306 5.246 0.936 1 1 "[+ . 1 . 2]" 1
381 1 37 THR HB 1 46 SER QB . . 3.150 3.249 3.195 3.337 0.187 10 0 "[ . 1 . 2]" 1
382 1 37 THR HA 1 72 VAL MG2 . . 3.840 2.736 2.288 2.973 . 0 0 "[ . 1 . 2]" 1
383 1 37 THR HA 1 72 VAL HA . . 2.530 2.479 2.281 2.629 0.099 15 0 "[ . 1 . 2]" 1
384 1 81 ILE HB 1 81 ILE MD . . 3.040 2.307 2.088 3.212 0.172 1 0 "[ . 1 . 2]" 1
385 1 6 THR HA 1 6 THR MG . . 3.440 2.326 2.194 2.450 . 0 0 "[ . 1 . 2]" 1
386 1 36 HIS HA 1 37 THR MG . . 4.270 4.355 4.266 4.426 0.156 16 0 "[ . 1 . 2]" 1
387 1 37 THR MG 1 72 VAL HA . . 3.600 3.650 3.561 3.710 0.110 10 0 "[ . 1 . 2]" 1
388 1 37 THR HA 1 37 THR MG . . 3.040 2.208 2.130 2.235 . 0 0 "[ . 1 . 2]" 1
389 1 95 PHE HA 1 95 PHE QD . . 4.400 3.068 2.130 3.727 . 0 0 "[ . 1 . 2]" 1
390 1 35 GLN HE21 1 35 GLN HG3 . . 3.450 2.754 2.119 3.553 0.103 6 0 "[ . 1 . 2]" 1
391 1 35 GLN HB2 1 35 GLN HE21 . . 4.140 3.427 1.944 4.433 0.293 1 0 "[ . 1 . 2]" 1
392 1 37 THR HA 1 72 VAL MG1 . . 3.360 3.719 3.635 3.969 0.609 3 2 "[ + . 1 .- 2]" 1
393 1 2 PHE HA 1 80 ASN HA . . 4.310 4.075 3.554 4.357 0.047 1 0 "[ . 1 . 2]" 1
394 1 34 THR HA 1 34 THR MG . . 3.190 2.186 1.992 2.376 . 0 0 "[ . 1 . 2]" 1
395 1 89 ASN HB2 1 89 ASN HD21 . . 3.500 2.933 2.133 3.547 0.047 20 0 "[ . 1 . 2]" 1
396 1 5 PHE HA 1 5 PHE QE . . 4.670 4.363 4.205 4.543 . 0 0 "[ . 1 . 2]" 1
397 1 58 LEU HA 1 58 LEU QD . . 2.690 2.292 1.913 2.699 0.009 8 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 1
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 1.731
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0079
_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 21 PRO 0.087 0.018 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 21 PRO CG 1 21 PRO N . . 2.330 2.330 2.310 2.348 0.018 19 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 267
_Distance_constraint_stats_list.Viol_total 564.562
_Distance_constraint_stats_list.Viol_max 0.345
_Distance_constraint_stats_list.Viol_rms 0.0752
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0784
_Distance_constraint_stats_list.Viol_average_violations_only 0.1057
_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 4 CYS 4.482 0.152 8 0 "[ . 1 . 2]"
1 7 CYS 3.569 0.234 3 0 "[ . 1 . 2]"
1 16 CYS 3.569 0.234 3 0 "[ . 1 . 2]"
1 25 CYS 3.379 0.179 19 0 "[ . 1 . 2]"
1 32 CYS 4.482 0.152 8 0 "[ . 1 . 2]"
1 51 CYS 3.379 0.179 19 0 "[ . 1 . 2]"
1 57 CYS 3.578 0.187 5 0 "[ . 1 . 2]"
1 62 CYS 9.222 0.345 10 0 "[ . 1 . 2]"
1 73 CYS 9.222 0.345 10 0 "[ . 1 . 2]"
1 76 CYS 3.578 0.187 5 0 "[ . 1 . 2]"
1 77 CYS 3.998 0.219 5 0 "[ . 1 . 2]"
1 82 CYS 3.998 0.219 5 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 4 CYS SG 1 32 CYS SG . . 2.000 2.071 1.978 2.152 0.152 8 0 "[ . 1 . 2]" 3
2 1 4 CYS SG 1 32 CYS CB . . 3.000 3.090 2.982 3.149 0.149 8 0 "[ . 1 . 2]" 3
3 1 4 CYS CB 1 32 CYS SG . . 3.000 3.059 3.003 3.109 0.109 14 0 "[ . 1 . 2]" 3
4 1 7 CYS SG 1 16 CYS SG . . 2.000 1.978 1.923 2.080 0.080 15 0 "[ . 1 . 2]" 3
5 1 7 CYS SG 1 16 CYS CB . . 3.000 3.132 3.036 3.234 0.234 3 0 "[ . 1 . 2]" 3
6 1 7 CYS CB 1 16 CYS SG . . 3.000 3.036 2.965 3.181 0.181 9 0 "[ . 1 . 2]" 3
7 1 25 CYS SG 1 51 CYS SG . . 2.000 1.997 1.930 2.096 0.096 6 0 "[ . 1 . 2]" 3
8 1 25 CYS SG 1 51 CYS CB . . 3.000 3.059 2.967 3.179 0.179 19 0 "[ . 1 . 2]" 3
9 1 25 CYS CB 1 51 CYS SG . . 3.000 3.099 2.998 3.164 0.164 19 0 "[ . 1 . 2]" 3
10 1 57 CYS SG 1 76 CYS SG . . 2.000 2.010 1.929 2.143 0.143 5 0 "[ . 1 . 2]" 3
11 1 57 CYS SG 1 76 CYS CB . . 3.000 3.117 3.010 3.187 0.187 5 0 "[ . 1 . 2]" 3
12 1 57 CYS CB 1 76 CYS SG . . 3.000 3.019 2.931 3.141 0.141 4 0 "[ . 1 . 2]" 3
13 1 62 CYS SG 1 73 CYS SG . . 2.000 2.192 2.138 2.306 0.306 10 0 "[ . 1 . 2]" 3
14 1 62 CYS SG 1 73 CYS CB . . 3.000 3.022 2.877 3.090 0.090 5 0 "[ . 1 . 2]" 3
15 1 62 CYS CB 1 73 CYS SG . . 3.000 3.235 3.183 3.345 0.345 10 0 "[ . 1 . 2]" 3
16 1 77 CYS SG 1 82 CYS SG . . 2.000 2.142 1.933 2.219 0.219 5 0 "[ . 1 . 2]" 3
17 1 77 CYS SG 1 82 CYS CB . . 3.000 3.054 3.003 3.102 0.102 4 0 "[ . 1 . 2]" 3
18 1 77 CYS CB 1 82 CYS SG . . 3.000 2.941 2.902 2.988 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 61
_Distance_constraint_stats_list.Viol_count 1107
_Distance_constraint_stats_list.Viol_total 13959.952
_Distance_constraint_stats_list.Viol_max 4.064
_Distance_constraint_stats_list.Viol_rms 0.7462
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5721
_Distance_constraint_stats_list.Viol_average_violations_only 0.6305
_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 7 CYS 19.225 1.361 17 10 "[ *- *** *1 * *. +* 2]"
1 10 ALA 47.385 3.108 13 20 [******-*****+*******]
1 12 ASP 20.365 0.592 10 17 "[*** * ***+ ***-*****]"
1 13 ASN 47.385 3.108 13 20 [******-*****+*******]
1 14 TYR 10.128 1.191 3 10 "[ *+ .- * 1** *** *2]"
1 15 GLU 18.923 0.583 19 16 "[******* * - *****+*]"
1 16 CYS 20.365 0.592 10 17 "[*** * ***+ ***-*****]"
1 17 ASN 10.128 1.191 3 10 "[ *+ .- * 1** *** *2]"
1 19 TRP 18.923 0.583 19 16 "[******* * - *****+*]"
1 21 PRO 7.043 0.542 15 3 "[ .* - + 2]"
1 23 ILE 7.043 0.542 15 3 "[ .* - + 2]"
1 31 TYR 12.672 0.555 3 6 "[ *+ . * 1 * -. *2]"
1 32 CYS 16.643 0.569 7 10 "[** *.*+* - .** *2]"
1 33 TYR 24.377 0.635 15 11 "[* .*- *** * + ** *]"
1 34 THR 25.376 0.586 9 11 "[ *- * *+1* *** * *]"
1 35 GLN 12.245 0.502 17 2 "[ . - 1 . + 2]"
1 36 HIS 42.261 0.650 18 20 [*******-*********+**]
1 37 THR 30.122 0.634 7 10 "[- .*+**** .** *2]"
1 38 MET 21.674 0.584 11 8 "[ ***.* * 1+ -.* 2]"
1 39 GLU 123.396 3.358 18 20 [**-**************+**]
1 42 GLY 123.396 3.358 18 20 [**-**************+**]
1 45 ILE 13.186 0.585 7 3 "[- .*+ 1 . 2]"
1 46 SER 16.936 0.634 7 9 "[ .*+**-* .** *2]"
1 48 THR 12.245 0.502 17 2 "[ . - 1 . + 2]"
1 49 LYS 19.225 1.361 17 10 "[ *- *** *1 * *. +* 2]"
1 50 ARG 24.377 0.635 15 11 "[* .*- *** * + ** *]"
1 52 VAL 12.672 0.555 3 6 "[ *+ . * 1 * -. *2]"
1 53 PRO 25.441 0.752 2 19 [*+*******-****.*****]
1 56 GLU 18.025 0.752 2 11 "[*+ *****1 ** * -2]"
1 57 CYS 20.711 0.594 20 19 [*********-****.****+]
1 58 LEU 13.296 0.752 8 9 "[* *-*+*1 ** * 2]"
1 61 GLY 39.153 0.678 12 20 [*-*********+********]
1 71 LYS 21.674 0.584 11 8 "[ ***.* * 1+ -.* 2]"
1 73 CYS 42.261 0.650 18 20 [*******-*********+**]
1 74 THR 39.153 0.678 12 20 [*-*********+********]
1 75 SER 25.376 0.586 9 11 "[ *- * *+1* *** * *]"
1 77 CYS 16.643 0.569 7 10 "[** *.*+* - .** *2]"
1 80 ASN 95.220 3.004 6 20 [*****+*-************]
1 81 ILE 93.053 4.064 13 20 [**-*********+*******]
1 83 ASN 95.220 3.004 6 20 [*****+*-************]
1 84 LEU 93.053 4.064 13 20 [**-*********+*******]
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 7 CYS H 1 49 LYS O . . 2.300 2.367 2.029 2.829 0.529 3 1 "[ + . 1 . 2]" 4
2 1 7 CYS N 1 49 LYS O . . 3.300 2.812 2.699 3.103 . 0 0 "[ . 1 . 2]" 4
3 1 10 ALA O 1 13 ASN N . . 3.300 5.669 5.119 6.408 3.108 13 20 [******-*****+*******] 4
4 1 12 ASP O 1 16 CYS H . . 1.800 2.286 2.140 2.327 0.527 17 12 "[** * * ** *-*+**2]" 4
5 1 12 ASP O 1 16 CYS N . . 2.700 3.232 3.097 3.292 0.592 10 17 "[*** * **-+ *********]" 4
6 1 14 TYR O 1 17 ASN H . . 2.300 2.714 2.106 3.491 1.191 3 10 "[ *+ .- * 1** *** *2]" 4
7 1 14 TYR O 1 17 ASN N . . 3.300 3.226 2.804 3.928 0.628 3 1 "[ + . 1 . 2]" 4
8 1 15 GLU O 1 19 TRP H . . 1.800 2.286 1.919 2.358 0.558 19 15 "[*** *** * * *****+-]" 4
9 1 15 GLU O 1 19 TRP N . . 2.700 3.161 2.754 3.283 0.583 19 10 "[ ***.** * - * * +2]" 4
10 1 21 PRO O 1 23 ILE H . . 1.800 2.055 1.868 2.342 0.542 15 3 "[ .* - + 2]" 4
11 1 21 PRO O 1 23 ILE N . . 2.700 2.797 2.742 2.926 0.226 14 0 "[ . 1 . 2]" 4
12 1 33 TYR H 1 50 ARG O . . 1.800 2.019 1.789 2.321 0.521 11 1 "[ . 1+ . 2]" 4
13 1 33 TYR N 1 50 ARG O . . 2.700 2.817 2.705 3.173 0.473 11 0 "[ . 1 . 2]" 4
14 1 34 THR H 1 75 SER O . . 1.800 2.164 1.819 2.342 0.542 5 6 "[ *- + * 1 *. * 2]" 4
15 1 34 THR N 1 75 SER O . . 2.700 2.905 2.702 3.150 0.450 11 0 "[ . 1 . 2]" 4
16 1 35 GLN H 1 48 THR O . . 1.800 2.043 1.789 2.298 0.498 17 0 "[ . 1 . 2]" 4
17 1 35 GLN N 1 48 THR O . . 2.700 2.913 2.686 3.202 0.502 17 2 "[ . - 1 . + 2]" 4
18 1 36 HIS H 1 73 CYS O . . 1.800 2.364 2.299 2.445 0.645 7 19 "[******+- ***********]" 4
19 1 36 HIS N 1 73 CYS O . . 2.700 3.249 3.074 3.350 0.650 18 17 "[*********1****.**+ -]" 4
20 1 37 THR H 1 46 SER O . . 1.800 1.891 1.779 2.189 0.389 20 0 "[ . 1 . 2]" 4
21 1 37 THR N 1 46 SER O . . 2.700 2.735 2.699 2.911 0.211 20 0 "[ . 1 . 2]" 4
22 1 38 MET H 1 71 LYS O . . 1.800 2.076 1.777 2.333 0.533 6 5 "[ * .+ 1* -.* 2]" 4
23 1 38 MET N 1 71 LYS O . . 2.700 2.936 2.715 3.256 0.556 3 1 "[ + . 1 . 2]" 4
24 1 39 GLU H 1 42 GLY O . . 2.300 5.021 3.662 5.658 3.358 18 20 [************-****+**] 4
25 1 39 GLU N 1 42 GLY O . . 3.300 5.843 4.592 6.543 3.243 7 20 [******+*****-*******] 4
26 1 39 GLU O 1 42 GLY H . . 2.300 2.843 2.022 4.136 1.836 12 11 "[* - * * * +*** ** 2]" 4
27 1 39 GLU O 1 42 GLY N . . 3.300 3.398 2.741 4.546 1.246 18 7 "[ - . * 1 * ** *+ 2]" 4
28 1 37 THR O 1 45 ILE H . . 1.800 2.129 1.901 2.317 0.517 7 3 "[- .*+ 1 . 2]" 4
29 1 37 THR O 1 45 ILE N . . 2.700 3.030 2.832 3.285 0.585 7 2 "[ .-+ 1 . 2]" 4
30 1 37 THR O 1 46 SER H . . 1.800 2.128 1.783 2.363 0.563 7 6 "[ . + *- .** *2]" 4
31 1 37 THR O 1 46 SER N . . 2.700 3.090 2.755 3.334 0.634 7 9 "[ .*+-*** .** *2]" 4
32 1 35 GLN O 1 48 THR H . . 1.800 1.866 1.770 2.134 0.334 19 0 "[ . 1 . 2]" 4
33 1 35 GLN O 1 48 THR N . . 2.700 2.785 2.716 2.997 0.297 19 0 "[ . 1 . 2]" 4
34 1 7 CYS O 1 49 LYS H . . 2.300 2.714 1.841 3.661 1.361 17 10 "[ *- *** *1 * *. +* 2]" 4
35 1 7 CYS O 1 49 LYS N . . 3.300 3.595 2.803 4.489 1.189 17 6 "[ * *- 1 * . +* 2]" 4
36 1 33 TYR O 1 50 ARG H . . 1.800 2.223 1.964 2.412 0.612 9 8 "[ .- +** * * * *]" 4
37 1 33 TYR O 1 50 ARG N . . 2.700 3.160 2.922 3.335 0.635 15 10 "[* . - *** * + ** *]" 4
38 1 31 TYR O 1 52 VAL H . . 1.800 2.122 1.786 2.326 0.526 3 4 "[ *+ . 1 -. *2]" 4
39 1 31 TYR O 1 52 VAL N . . 2.700 3.010 2.705 3.255 0.555 3 5 "[ + . * 1 * -. *2]" 4
40 1 53 PRO O 1 56 GLU H . . 2.300 2.523 2.206 3.052 0.752 2 3 "[ + . 1 *. -2]" 4
41 1 53 PRO O 1 56 GLU N . . 3.300 3.054 2.851 3.397 0.097 2 0 "[ . 1 . 2]" 4
42 1 53 PRO O 1 57 CYS H . . 1.800 2.347 2.286 2.394 0.594 20 19 [*-************.****+] 4
43 1 53 PRO O 1 57 CYS N . . 2.700 3.189 3.120 3.273 0.573 16 9 "[ * * -*** .+ * *]" 4
44 1 56 GLU O 1 58 LEU H . . 2.300 2.804 2.615 3.052 0.752 8 9 "[* *-*+*1 ** * 2]" 4
45 1 56 GLU O 1 58 LEU N . . 3.300 3.456 3.208 3.706 0.406 8 0 "[ . 1 . 2]" 4
46 1 61 GLY H 1 74 THR O . . 1.800 2.271 2.020 2.360 0.560 12 11 "[*-**** * 1 + .* **2]" 4
47 1 61 GLY N 1 74 THR O . . 2.700 3.004 2.858 3.125 0.425 15 0 "[ . 1 . 2]" 4
48 1 38 MET O 1 71 LYS H . . 1.800 2.181 1.818 2.331 0.531 4 5 "[ * +. * 1- .* 2]" 4
49 1 38 MET O 1 71 LYS N . . 2.700 2.889 2.714 3.284 0.584 11 1 "[ . 1+ . 2]" 4
50 1 36 HIS O 1 73 CYS H . . 1.800 2.313 2.185 2.398 0.598 11 14 "[* **. **-*+ *** ** *]" 4
51 1 36 HIS O 1 73 CYS N . . 2.700 3.188 3.043 3.285 0.585 10 8 "[ **. -+* *. * *]" 4
52 1 61 GLY O 1 74 THR H . . 1.800 2.425 2.350 2.478 0.678 12 20 [*********-*+********] 4
53 1 61 GLY O 1 74 THR N . . 2.700 3.258 3.106 3.328 0.628 18 16 "[*-* * ********.**+ *]" 4
54 1 34 THR O 1 75 SER H . . 1.800 2.140 1.791 2.354 0.554 20 4 "[ . *1- * +]" 4
55 1 34 THR O 1 75 SER N . . 2.700 3.060 2.758 3.286 0.586 9 5 "[ * . +1* -* 2]" 4
56 1 32 CYS O 1 77 CYS H . . 1.800 2.256 2.079 2.369 0.569 7 10 "[*- *.*+* * .** *2]" 4
57 1 32 CYS O 1 77 CYS N . . 2.700 3.076 2.862 3.216 0.516 4 3 "[ +. - . *2]" 4
58 1 80 ASN O 1 83 ASN H . . 2.300 4.905 4.780 5.304 3.004 6 20 [*****+**********-***] 4
59 1 80 ASN O 1 83 ASN N . . 3.300 5.456 5.247 5.937 2.637 6 20 [*****+*-************] 4
60 1 81 ILE O 1 84 LEU H . . 2.300 5.093 3.337 6.364 4.064 13 20 [**-*********+*******] 4
61 1 81 ILE O 1 84 LEU N . . 3.300 5.159 4.315 6.006 2.706 13 20 [**-*********+*******] 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 439
_Distance_constraint_stats_list.Viol_total 2846.338
_Distance_constraint_stats_list.Viol_max 0.610
_Distance_constraint_stats_list.Viol_rms 0.1730
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3234
_Distance_constraint_stats_list.Viol_average_violations_only 0.3242
_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 3 LYS 19.244 0.610 8 15 "[****.* +** * *.*****]"
1 5 PHE 26.414 0.577 8 9 "[ . *+** -**. **2]"
1 10 ALA 29.573 0.554 20 15 "[***** - *****.** *+]"
1 13 ASN 12.521 0.564 9 6 "[ . *+** -* 2]"
1 14 TYR 4.878 0.560 3 1 "[ + . 1 . 2]"
1 16 CYS 13.280 0.537 18 5 "[ .*- *1 * + 2]"
1 17 ASN 12.521 0.564 9 6 "[ . *+** -* 2]"
1 18 ARG 4.878 0.560 3 1 "[ + . 1 . 2]"
1 20 ALA 13.280 0.537 18 5 "[ .*- *1 * + 2]"
1 31 TYR 9.390 0.547 12 1 "[ . 1 + . 2]"
1 39 GLU 13.781 0.590 3 8 "[ + . * - **** *]"
1 43 ASN 13.781 0.590 3 8 "[ + . * - **** *]"
1 47 VAL 29.573 0.554 20 15 "[***** - *****.** *+]"
1 52 VAL 9.390 0.547 12 1 "[ . 1 + . 2]"
1 55 GLU 13.236 0.571 15 7 "[* . *-*1 *+ * 2]"
1 58 LEU 13.236 0.571 15 7 "[* . *-*1 *+ * 2]"
1 81 ILE 19.244 0.610 8 15 "[****.* +** * *.*****]"
1 83 ASN 26.414 0.577 8 9 "[ . *+** -**. **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 PHE H 1 83 ASN OD1 . . 1.800 2.064 1.819 2.356 0.556 8 2 "[ . + 1 - . 2]" 5
2 1 5 PHE N 1 83 ASN OD1 . . 2.700 2.993 2.741 3.277 0.577 8 3 "[ . + * - . 2]" 5
3 1 10 ALA H 1 47 VAL O . . 1.800 2.291 2.013 2.338 0.538 20 14 "[***** * 1-***.** *+]" 5
4 1 10 ALA N 1 47 VAL O . . 2.700 3.149 2.980 3.254 0.554 20 7 "[* *. * 1* * .- +]" 5
5 1 13 ASN O 1 17 ASN H . . 1.800 2.104 1.860 2.325 0.525 9 4 "[ . *+1* - 2]" 5
6 1 13 ASN O 1 17 ASN N . . 2.700 3.022 2.749 3.264 0.564 9 6 "[ . *+-* ** 2]" 5
7 1 14 TYR O 1 18 ARG H . . 1.800 1.927 1.791 2.360 0.560 3 1 "[ + . 1 . 2]" 5
8 1 14 TYR O 1 18 ARG N . . 2.700 2.817 2.739 3.146 0.446 3 0 "[ . 1 . 2]" 5
9 1 16 CYS O 1 20 ALA H . . 1.800 2.221 1.947 2.337 0.537 18 5 "[ .*- *1 * + 2]" 5
10 1 16 CYS O 1 20 ALA N . . 2.700 2.943 2.735 3.179 0.479 1 0 "[ . 1 . 2]" 5
11 1 31 TYR H 1 52 VAL O . . 1.800 2.128 1.979 2.347 0.547 12 1 "[ . 1 + . 2]" 5
12 1 31 TYR N 1 52 VAL O . . 2.700 2.841 2.705 3.057 0.357 12 0 "[ . 1 . 2]" 5
13 1 39 GLU H 1 43 ASN O . . 1.800 2.156 1.858 2.352 0.552 17 7 "[ * . - 1 **+* *]" 5
14 1 39 GLU N 1 43 ASN O . . 2.700 3.033 2.736 3.290 0.590 3 6 "[ + . - * ** *]" 5
15 1 10 ALA O 1 47 VAL H . . 1.800 2.144 2.007 2.316 0.516 10 2 "[ . - + . 2]" 5
16 1 10 ALA O 1 47 VAL N . . 2.700 2.895 2.742 3.109 0.409 6 0 "[ . 1 . 2]" 5
17 1 55 GLU O 1 58 LEU H . . 1.800 2.183 1.982 2.371 0.571 15 7 "[* . *-*1 *+ * 2]" 5
18 1 55 GLU O 1 58 LEU N . . 2.700 2.979 2.721 3.232 0.532 15 2 "[- . 1 + 2]" 5
19 1 3 LYS O 1 81 ILE H . . 1.800 2.305 2.084 2.410 0.610 8 14 "[****.* + * * *.*-***]" 5
20 1 3 LYS O 1 81 ILE N . . 2.700 3.157 2.929 3.267 0.567 9 6 "[* *.* -+* . 2]" 5
21 1 5 PHE O 1 83 ASN QD . . 1.800 2.192 1.872 2.316 0.516 9 3 "[ . +1 *-. 2]" 5
22 1 5 PHE O 1 83 ASN ND2 . . 2.700 3.072 2.758 3.268 0.568 13 7 "[ . ** 1 *+*. -*2]" 5
stop_
save_
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