NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582899 |
2mqu   |
25050 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mqu
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 223
_Distance_constraint_stats_list.Viol_count 1091
_Distance_constraint_stats_list.Viol_total 3926.500
_Distance_constraint_stats_list.Viol_max 1.820
_Distance_constraint_stats_list.Viol_rms 0.1751
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0440
_Distance_constraint_stats_list.Viol_average_violations_only 0.1799
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 14.277 0.311 6 0 "[ . 1 . 2]"
1 4 ALA 8.098 0.279 19 0 "[ . 1 . 2]"
1 5 LYS 3.272 0.204 20 0 "[ . 1 . 2]"
1 6 ASN 8.711 0.185 12 0 "[ . 1 . 2]"
1 7 LYS 2.597 0.118 12 0 "[ . 1 . 2]"
1 8 GLU 1.249 0.118 12 0 "[ . 1 . 2]"
1 9 CYS 8.237 1.065 13 7 "[*-* . *1 + * *2]"
1 10 ALA 8.927 1.065 13 7 "[*-* . *1 + * *2]"
1 11 TRP 6.885 0.201 20 0 "[ . 1 . 2]"
1 12 PHE 5.572 0.201 20 0 "[ . 1 . 2]"
1 13 SER 15.927 0.874 6 20 [*****+-*************]
1 14 GLY 15.971 0.874 6 20 [*****+-*************]
1 15 GLU 13.477 0.311 6 0 "[ . 1 . 2]"
1 16 TRP 7.143 0.173 6 0 "[ . 1 . 2]"
1 17 CYS 3.629 0.138 13 0 "[ . 1 . 2]"
1 18 CYS 2.688 0.160 15 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.662 0.054 13 0 "[ . 1 . 2]"
1 21 LEU 6.363 0.197 9 0 "[ . 1 . 2]"
1 22 SER 4.165 0.319 9 0 "[ . 1 . 2]"
1 23 CYS 2.196 0.198 1 0 "[ . 1 . 2]"
1 24 LYS 29.587 1.345 8 20 [***-***+************]
1 25 TYR 30.198 1.345 8 20 [***-***+************]
1 26 SER 6.245 0.188 19 0 "[ . 1 . 2]"
1 27 ILE 8.996 0.168 11 0 "[ . 1 . 2]"
1 28 LYS 21.146 1.320 1 11 "[+ *** *1* *.** -*]"
1 29 ARG 6.939 0.402 2 0 "[ . 1 . 2]"
1 30 ASN 2.612 0.166 12 0 "[ . 1 . 2]"
1 31 LEU 39.869 1.820 19 20 [******************+-]
1 32 LYS 8.061 0.339 20 0 "[ . 1 . 2]"
1 33 ILE 44.041 1.820 19 20 [******************+-]
1 34 CYS 2.476 0.148 16 0 "[ . 1 . 2]"
1 35 VAL 0.698 0.109 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 TRP HB3 1 12 PHE QD . . 4.420 4.506 4.497 4.521 0.101 16 0 "[ . 1 . 2]" 1
2 1 25 TYR QD 1 27 ILE QG . . 3.830 2.081 2.039 2.217 . 0 0 "[ . 1 . 2]" 1
3 1 4 ALA HA 1 21 LEU MD1 . . 3.660 3.755 3.720 3.772 0.112 15 0 "[ . 1 . 2]" 1
4 1 6 ASN HA 1 33 ILE MD . . 3.260 1.942 1.890 2.056 . 0 0 "[ . 1 . 2]" 1
5 1 6 ASN HA 1 33 ILE QG . . 3.140 3.254 3.214 3.314 0.174 16 0 "[ . 1 . 2]" 1
6 1 6 ASN HA 1 33 ILE MG . . 3.870 3.802 3.611 3.899 0.029 11 0 "[ . 1 . 2]" 1
7 1 25 TYR HA 1 32 LYS HA . . 2.770 2.224 2.160 2.520 . 0 0 "[ . 1 . 2]" 1
8 1 12 PHE HA 1 12 PHE QD . . 3.470 2.736 2.700 2.787 . 0 0 "[ . 1 . 2]" 1
9 1 29 ARG H 1 29 ARG HG3 . . 3.240 3.161 3.076 3.249 0.009 10 0 "[ . 1 . 2]" 1
10 1 26 SER HB2 1 29 ARG H . . 3.660 3.728 3.712 3.745 0.085 13 0 "[ . 1 . 2]" 1
11 1 29 ARG H 1 29 ARG HG2 . . 3.370 3.088 2.714 3.379 0.009 18 0 "[ . 1 . 2]" 1
12 1 29 ARG H 1 29 ARG HB3 . . 3.600 3.633 3.608 3.681 0.081 10 0 "[ . 1 . 2]" 1
13 1 22 SER H 1 22 SER HB2 . . 3.380 2.625 2.359 3.547 0.167 8 0 "[ . 1 . 2]" 1
14 1 21 LEU HA 1 22 SER H . . 2.700 2.346 2.314 2.375 . 0 0 "[ . 1 . 2]" 1
15 1 21 LEU MD2 1 22 SER H . . 3.880 3.755 3.684 3.844 . 0 0 "[ . 1 . 2]" 1
16 1 21 LEU HB3 1 22 SER H . . 3.630 2.626 2.561 2.714 . 0 0 "[ . 1 . 2]" 1
17 1 22 SER H 1 22 SER HB3 . . 3.420 3.249 2.651 3.739 0.319 9 0 "[ . 1 . 2]" 1
18 1 11 TRP HB2 1 11 TRP HE3 . . 3.140 3.161 3.151 3.171 0.031 5 0 "[ . 1 . 2]" 1
19 1 11 TRP HB3 1 11 TRP HE3 . . 3.840 2.745 2.736 2.754 . 0 0 "[ . 1 . 2]" 1
20 1 26 SER HA 1 27 ILE H . . 2.680 2.198 2.176 2.212 . 0 0 "[ . 1 . 2]" 1
21 1 27 ILE H 1 28 LYS H . . 3.280 2.796 2.725 2.871 . 0 0 "[ . 1 . 2]" 1
22 1 27 ILE H 1 27 ILE HB . . 3.020 2.784 2.769 2.796 . 0 0 "[ . 1 . 2]" 1
23 1 27 ILE HA 1 27 ILE QG . . 2.910 2.491 2.480 2.502 . 0 0 "[ . 1 . 2]" 1
24 1 7 LYS HA 1 7 LYS HB3 . . 3.020 2.420 2.397 2.454 . 0 0 "[ . 1 . 2]" 1
25 1 28 LYS H 1 29 ARG H . . 3.150 2.714 2.660 2.800 . 0 0 "[ . 1 . 2]" 1
26 1 27 ILE HA 1 28 LYS H . . 3.510 3.547 3.540 3.555 0.045 3 0 "[ . 1 . 2]" 1
27 1 27 ILE HB 1 28 LYS H . . 3.570 2.508 2.432 2.574 . 0 0 "[ . 1 . 2]" 1
28 1 28 LYS H 1 28 LYS QG . . 3.220 2.219 2.043 2.521 . 0 0 "[ . 1 . 2]" 1
29 1 27 ILE MD 1 28 LYS H . . 3.100 3.194 3.183 3.210 0.110 8 0 "[ . 1 . 2]" 1
30 1 23 CYS HA 1 35 VAL H . . 4.100 4.020 3.929 4.076 . 0 0 "[ . 1 . 2]" 1
31 1 21 LEU HB2 1 35 VAL H . . 3.460 3.469 3.352 3.569 0.109 16 0 "[ . 1 . 2]" 1
32 1 21 LEU MD2 1 35 VAL H . . 4.230 4.093 4.032 4.168 . 0 0 "[ . 1 . 2]" 1
33 1 35 VAL H 1 35 VAL HB . . 3.930 2.922 2.768 2.976 . 0 0 "[ . 1 . 2]" 1
34 1 34 CYS HA 1 35 VAL H . . 2.580 2.354 2.293 2.381 . 0 0 "[ . 1 . 2]" 1
35 1 35 VAL H 1 35 VAL QG . . 2.860 2.808 2.724 2.868 0.008 15 0 "[ . 1 . 2]" 1
36 1 4 ALA HA 1 18 CYS HB2 . . 3.740 2.817 2.490 2.999 . 0 0 "[ . 1 . 2]" 1
37 1 11 TRP H 1 11 TRP HB2 . . 3.370 2.222 2.202 2.255 . 0 0 "[ . 1 . 2]" 1
38 1 10 ALA MB 1 11 TRP H . . 3.460 2.832 2.774 2.907 . 0 0 "[ . 1 . 2]" 1
39 1 11 TRP H 1 11 TRP HB3 . . 3.790 3.518 3.507 3.535 . 0 0 "[ . 1 . 2]" 1
40 1 10 ALA HA 1 11 TRP H . . 2.630 2.249 2.223 2.268 . 0 0 "[ . 1 . 2]" 1
41 1 11 TRP HE1 1 24 LYS HA . . 4.160 4.204 4.186 4.221 0.061 17 0 "[ . 1 . 2]" 1
42 1 3 ILE MG 1 6 ASN H . . 3.630 3.626 3.593 3.661 0.031 5 0 "[ . 1 . 2]" 1
43 1 3 ILE HA 1 3 ILE MD . . 3.620 3.804 3.747 3.860 0.240 15 0 "[ . 1 . 2]" 1
44 1 4 ALA HA 1 18 CYS H . . 4.200 3.079 2.901 3.175 . 0 0 "[ . 1 . 2]" 1
45 1 18 CYS H 1 18 CYS HB3 . . 3.920 3.597 3.591 3.607 . 0 0 "[ . 1 . 2]" 1
46 1 3 ILE H 1 18 CYS H . . 3.600 3.351 3.189 3.503 . 0 0 "[ . 1 . 2]" 1
47 1 3 ILE HB 1 18 CYS H . . 3.720 3.854 3.820 3.880 0.160 15 0 "[ . 1 . 2]" 1
48 1 2 CYS QB 1 18 CYS H . . 3.210 3.022 2.848 3.205 . 0 0 "[ . 1 . 2]" 1
49 1 17 CYS HA 1 18 CYS H . . 2.660 2.396 2.357 2.448 . 0 0 "[ . 1 . 2]" 1
50 1 24 LYS H 1 24 LYS QB . . 3.080 2.767 2.594 2.926 . 0 0 "[ . 1 . 2]" 1
51 1 24 LYS H 1 24 LYS QG . . 3.530 3.109 2.796 3.540 0.010 5 0 "[ . 1 . 2]" 1
52 1 24 LYS H 1 34 CYS HA . . 4.140 2.765 2.650 2.922 . 0 0 "[ . 1 . 2]" 1
53 1 24 LYS H 1 35 VAL QG . . 3.650 3.291 3.119 3.438 . 0 0 "[ . 1 . 2]" 1
54 1 10 ALA H 1 10 ALA MB . . 3.010 2.291 2.149 2.471 . 0 0 "[ . 1 . 2]" 1
55 1 3 ILE MD 1 10 ALA H . . 3.900 3.960 3.923 3.995 0.095 10 0 "[ . 1 . 2]" 1
56 1 9 CYS HA 1 10 ALA H . . 2.860 2.199 2.140 2.324 . 0 0 "[ . 1 . 2]" 1
57 1 15 GLU H 1 15 GLU HB3 . . 2.920 3.093 3.066 3.106 0.186 4 0 "[ . 1 . 2]" 1
58 1 15 GLU H 1 15 GLU HB2 . . 3.760 3.628 3.614 3.653 . 0 0 "[ . 1 . 2]" 1
59 1 14 GLY QA 1 15 GLU H . . 3.200 2.845 2.792 2.877 . 0 0 "[ . 1 . 2]" 1
60 1 15 GLU H 1 15 GLU HG3 . . 3.280 3.005 2.339 3.551 0.271 19 0 "[ . 1 . 2]" 1
61 1 3 ILE MD 1 15 GLU H . . 3.640 3.906 3.852 3.951 0.311 6 0 "[ . 1 . 2]" 1
62 1 15 GLU H 1 15 GLU HG2 . . 3.430 2.058 1.937 2.265 . 0 0 "[ . 1 . 2]" 1
63 1 18 CYS HB2 1 19 GLY H . . 4.120 3.455 3.376 3.537 . 0 0 "[ . 1 . 2]" 1
64 1 18 CYS HB3 1 19 GLY H . . 3.270 2.329 2.241 2.413 . 0 0 "[ . 1 . 2]" 1
65 1 18 CYS HA 1 19 GLY H . . 2.770 2.465 2.423 2.508 . 0 0 "[ . 1 . 2]" 1
66 1 15 GLU HB3 1 16 TRP H . . 3.320 3.429 3.393 3.493 0.173 6 0 "[ . 1 . 2]" 1
67 1 31 LEU H 1 31 LEU QD . . 4.210 3.746 3.727 3.764 . 0 0 "[ . 1 . 2]" 1
68 1 30 ASN HA 1 31 LEU H . . 3.080 2.864 2.846 2.887 . 0 0 "[ . 1 . 2]" 1
69 1 31 LEU H 1 31 LEU HB3 . . 3.750 3.904 3.896 3.916 0.166 2 0 "[ . 1 . 2]" 1
70 1 26 SER HB2 1 31 LEU H . . 3.600 3.537 3.378 3.619 0.019 8 0 "[ . 1 . 2]" 1
71 1 26 SER H 1 31 LEU H . . 3.540 3.544 3.510 3.566 0.026 16 0 "[ . 1 . 2]" 1
72 1 31 LEU H 1 31 LEU HG . . 3.490 3.383 3.364 3.397 . 0 0 "[ . 1 . 2]" 1
73 1 6 ASN HB2 1 6 ASN HD22 . . 3.740 3.783 3.461 3.925 0.185 12 0 "[ . 1 . 2]" 1
74 1 25 TYR HA 1 25 TYR QD . . 3.060 3.004 2.973 3.089 0.029 19 0 "[ . 1 . 2]" 1
75 1 25 TYR QD 1 26 SER H . . 3.920 3.515 3.342 3.637 . 0 0 "[ . 1 . 2]" 1
76 1 25 TYR QD 1 32 LYS QD . . 3.220 2.660 2.015 3.178 . 0 0 "[ . 1 . 2]" 1
77 1 3 ILE MG 1 34 CYS H . . 3.230 3.083 2.939 3.216 . 0 0 "[ . 1 . 2]" 1
78 1 33 ILE HA 1 34 CYS H . . 2.750 2.500 2.471 2.518 . 0 0 "[ . 1 . 2]" 1
79 1 34 CYS H 1 34 CYS HB3 . . 3.720 3.583 3.561 3.600 . 0 0 "[ . 1 . 2]" 1
80 1 33 ILE QG 1 34 CYS H . . 2.820 2.844 2.807 2.885 0.065 12 0 "[ . 1 . 2]" 1
81 1 34 CYS H 1 34 CYS HB2 . . 2.830 2.337 2.291 2.375 . 0 0 "[ . 1 . 2]" 1
82 1 33 ILE MG 1 34 CYS H . . 3.790 3.820 3.795 3.852 0.062 7 0 "[ . 1 . 2]" 1
83 1 6 ASN HB3 1 6 ASN HD22 . . 3.920 3.501 3.435 3.815 . 0 0 "[ . 1 . 2]" 1
84 1 21 LEU HB3 1 24 LYS QE . . 2.690 2.853 2.814 2.887 0.197 9 0 "[ . 1 . 2]" 1
85 1 17 CYS H 1 17 CYS QB . . 2.940 2.612 2.574 2.656 . 0 0 "[ . 1 . 2]" 1
86 1 8 GLU HA 1 9 CYS H . . 2.620 2.295 2.265 2.356 . 0 0 "[ . 1 . 2]" 1
87 1 9 CYS H 1 32 LYS QB . . 3.710 3.453 3.266 3.584 . 0 0 "[ . 1 . 2]" 1
88 1 8 GLU HB3 1 9 CYS H . . 4.100 4.073 3.956 4.130 0.030 18 0 "[ . 1 . 2]" 1
89 1 9 CYS H 1 33 ILE HA . . 3.240 2.687 2.550 2.836 . 0 0 "[ . 1 . 2]" 1
90 1 8 GLU HB2 1 9 CYS H . . 3.750 2.796 2.616 2.888 . 0 0 "[ . 1 . 2]" 1
91 1 9 CYS H 1 33 ILE MG . . 4.060 3.689 3.553 3.804 . 0 0 "[ . 1 . 2]" 1
92 1 4 ALA H 1 7 LYS QD . . 4.160 4.195 4.171 4.269 0.109 12 0 "[ . 1 . 2]" 1
93 1 3 ILE MG 1 4 ALA H . . 3.080 2.803 2.667 2.942 . 0 0 "[ . 1 . 2]" 1
94 1 4 ALA H 1 7 LYS HB2 . . 3.780 3.108 2.860 3.285 . 0 0 "[ . 1 . 2]" 1
95 1 4 ALA H 1 4 ALA MB . . 2.690 2.181 2.066 2.266 . 0 0 "[ . 1 . 2]" 1
96 1 6 ASN H 1 6 ASN HA . . 2.630 2.783 2.767 2.792 0.162 15 0 "[ . 1 . 2]" 1
97 1 6 ASN H 1 34 CYS H . . 3.170 3.238 3.181 3.318 0.148 16 0 "[ . 1 . 2]" 1
98 1 6 ASN H 1 33 ILE QG . . 3.720 3.702 3.599 3.746 0.026 19 0 "[ . 1 . 2]" 1
99 1 6 ASN H 1 6 ASN HB2 . . 4.170 3.538 3.310 3.755 . 0 0 "[ . 1 . 2]" 1
100 1 24 LYS HA 1 25 TYR H . . 2.430 2.360 2.230 2.495 0.065 19 0 "[ . 1 . 2]" 1
101 1 25 TYR H 1 25 TYR QB . . 2.630 2.274 2.262 2.281 . 0 0 "[ . 1 . 2]" 1
102 1 15 GLU HB2 1 16 TRP H . . 2.830 2.052 1.962 2.165 . 0 0 "[ . 1 . 2]" 1
103 1 16 TRP HB2 1 16 TRP HE3 . . 3.670 2.687 2.403 3.802 0.132 6 0 "[ . 1 . 2]" 1
104 1 16 TRP HB3 1 16 TRP HE3 . . 3.870 3.463 2.399 3.769 . 0 0 "[ . 1 . 2]" 1
105 1 27 ILE HA 1 27 ILE MG . . 3.040 2.269 2.162 2.329 . 0 0 "[ . 1 . 2]" 1
106 1 25 TYR HA 1 26 SER H . . 2.490 2.164 2.147 2.180 . 0 0 "[ . 1 . 2]" 1
107 1 26 SER H 1 32 LYS HA . . 3.190 2.580 2.496 2.937 . 0 0 "[ . 1 . 2]" 1
108 1 26 SER H 1 26 SER HB2 . . 2.910 2.355 2.298 2.432 . 0 0 "[ . 1 . 2]" 1
109 1 26 SER H 1 26 SER HB3 . . 3.390 3.550 3.526 3.578 0.188 19 0 "[ . 1 . 2]" 1
110 1 25 TYR QB 1 26 SER H . . 4.000 3.705 3.659 3.762 . 0 0 "[ . 1 . 2]" 1
111 1 7 LYS HB2 1 8 GLU H . . 3.850 3.833 3.747 3.876 0.026 9 0 "[ . 1 . 2]" 1
112 1 8 GLU H 1 8 GLU HB3 . . 3.920 2.290 2.257 2.326 . 0 0 "[ . 1 . 2]" 1
113 1 22 SER HB2 1 23 CYS H . . 3.400 3.413 2.108 3.598 0.198 1 0 "[ . 1 . 2]" 1
114 1 22 SER HA 1 23 CYS H . . 2.830 2.657 2.523 2.730 . 0 0 "[ . 1 . 2]" 1
115 1 8 GLU H 1 31 LEU QD . . 5.260 5.111 4.885 5.201 . 0 0 "[ . 1 . 2]" 1
116 1 7 LYS HB3 1 8 GLU H . . 2.930 2.856 2.805 2.902 . 0 0 "[ . 1 . 2]" 1
117 1 3 ILE MG 1 8 GLU H . . 4.570 4.258 3.936 4.438 . 0 0 "[ . 1 . 2]" 1
118 1 7 LYS HA 1 8 GLU H . . 2.630 2.252 2.239 2.270 . 0 0 "[ . 1 . 2]" 1
119 1 8 GLU H 1 8 GLU QG . . 2.670 2.571 2.488 2.639 . 0 0 "[ . 1 . 2]" 1
120 1 8 GLU H 1 8 GLU HB2 . . 3.520 3.548 3.534 3.560 0.040 16 0 "[ . 1 . 2]" 1
121 1 8 GLU H 1 33 ILE MG . . 4.270 3.334 3.211 3.450 . 0 0 "[ . 1 . 2]" 1
122 1 2 CYS QB 1 3 ILE H . . 2.920 2.428 2.244 2.535 . 0 0 "[ . 1 . 2]" 1
123 1 2 CYS HA 1 3 ILE H . . 2.520 2.392 2.347 2.477 . 0 0 "[ . 1 . 2]" 1
124 1 3 ILE H 1 3 ILE HB . . 2.760 2.564 2.522 2.637 . 0 0 "[ . 1 . 2]" 1
125 1 3 ILE H 1 3 ILE MD . . 3.680 2.742 2.298 3.028 . 0 0 "[ . 1 . 2]" 1
126 1 3 ILE H 1 17 CYS HA . . 3.100 2.085 1.940 2.434 . 0 0 "[ . 1 . 2]" 1
127 1 31 LEU QD 1 32 LYS H . . 3.890 3.096 3.014 3.190 . 0 0 "[ . 1 . 2]" 1
128 1 32 LYS H 1 32 LYS QB . . 2.740 2.566 2.464 2.733 . 0 0 "[ . 1 . 2]" 1
129 1 31 LEU HB2 1 32 LYS H . . 2.950 3.046 3.027 3.062 0.112 5 0 "[ . 1 . 2]" 1
130 1 32 LYS H 1 32 LYS QD . . 3.090 2.496 2.187 3.042 . 0 0 "[ . 1 . 2]" 1
131 1 31 LEU HA 1 32 LYS H . . 2.750 2.716 2.706 2.719 . 0 0 "[ . 1 . 2]" 1
132 1 32 LYS H 1 33 ILE MG . . 4.740 3.496 3.438 3.600 . 0 0 "[ . 1 . 2]" 1
133 1 12 PHE HB2 1 13 SER H . . 4.460 4.395 4.353 4.424 . 0 0 "[ . 1 . 2]" 1
134 1 10 ALA MB 1 13 SER H . . 4.010 2.312 2.225 2.477 . 0 0 "[ . 1 . 2]" 1
135 1 12 PHE HA 1 13 SER H . . 3.240 2.996 2.960 3.043 . 0 0 "[ . 1 . 2]" 1
136 1 19 GLY H 1 19 GLY HA2 . . 2.760 2.297 2.296 2.299 . 0 0 "[ . 1 . 2]" 1
137 1 33 ILE HA 1 33 ILE QG . . 3.670 3.285 3.280 3.290 . 0 0 "[ . 1 . 2]" 1
138 1 33 ILE HA 1 33 ILE MG . . 3.520 2.446 2.417 2.465 . 0 0 "[ . 1 . 2]" 1
139 1 21 LEU HA 1 21 LEU MD2 . . 3.480 2.563 2.409 2.718 . 0 0 "[ . 1 . 2]" 1
140 1 30 ASN HB2 1 30 ASN HD22 . . 3.800 3.716 3.467 3.966 0.166 12 0 "[ . 1 . 2]" 1
141 1 34 CYS HB3 1 35 VAL H . . 3.760 2.557 2.486 2.717 . 0 0 "[ . 1 . 2]" 1
142 1 21 LEU HB2 1 34 CYS HB3 . . 3.070 2.999 2.841 3.079 0.009 7 0 "[ . 1 . 2]" 1
143 1 20 ALA H 1 21 LEU HG . . 4.190 2.473 2.428 2.541 . 0 0 "[ . 1 . 2]" 1
144 1 20 ALA H 1 20 ALA MB . . 3.100 2.682 2.647 2.725 . 0 0 "[ . 1 . 2]" 1
145 1 19 GLY HA3 1 20 ALA H . . 2.600 2.157 2.141 2.163 . 0 0 "[ . 1 . 2]" 1
146 1 20 ALA H 1 21 LEU H . . 3.180 2.299 2.098 2.475 . 0 0 "[ . 1 . 2]" 1
147 1 29 ARG H 1 30 ASN H . . 2.890 2.420 2.342 2.513 . 0 0 "[ . 1 . 2]" 1
148 1 30 ASN H 1 31 LEU H . . 3.100 2.894 2.877 2.909 . 0 0 "[ . 1 . 2]" 1
149 1 27 ILE HA 1 30 ASN H . . 3.900 3.295 3.222 3.395 . 0 0 "[ . 1 . 2]" 1
150 1 30 ASN H 1 30 ASN HB3 . . 3.620 2.968 2.962 2.972 . 0 0 "[ . 1 . 2]" 1
151 1 30 ASN H 1 30 ASN HB2 . . 3.920 3.959 3.956 3.963 0.043 4 0 "[ . 1 . 2]" 1
152 1 16 TRP HB2 1 17 CYS H . . 3.420 3.474 3.437 3.519 0.099 13 0 "[ . 1 . 2]" 1
153 1 16 TRP HA 1 17 CYS H . . 2.760 2.379 2.318 2.524 . 0 0 "[ . 1 . 2]" 1
154 1 16 TRP HB3 1 17 CYS H . . 3.150 2.578 2.175 2.759 . 0 0 "[ . 1 . 2]" 1
155 1 6 ASN HA 1 7 LYS H . . 3.550 3.473 3.456 3.482 . 0 0 "[ . 1 . 2]" 1
156 1 7 LYS H 1 7 LYS HG3 . . 3.370 2.947 2.892 3.016 . 0 0 "[ . 1 . 2]" 1
157 1 3 ILE MG 1 7 LYS H . . 3.190 3.231 3.145 3.285 0.095 13 0 "[ . 1 . 2]" 1
158 1 6 ASN H 1 7 LYS H . . 3.140 1.768 1.724 1.802 . 0 0 "[ . 1 . 2]" 1
159 1 7 LYS H 1 7 LYS HG2 . . 3.180 2.576 2.454 2.758 . 0 0 "[ . 1 . 2]" 1
160 1 7 LYS H 1 7 LYS HB2 . . 2.790 2.566 2.498 2.612 . 0 0 "[ . 1 . 2]" 1
161 1 6 ASN HB2 1 6 ASN HD21 . . 3.150 2.921 2.186 3.221 0.071 12 0 "[ . 1 . 2]" 1
162 1 3 ILE MG 1 9 CYS QB . . 3.260 1.960 1.915 2.064 . 0 0 "[ . 1 . 2]" 1
163 1 3 ILE MD 1 9 CYS QB . . 3.070 2.832 2.225 3.130 0.060 19 0 "[ . 1 . 2]" 1
164 1 9 CYS HA 1 9 CYS QB . . 2.580 2.248 2.180 2.383 . 0 0 "[ . 1 . 2]" 1
165 1 22 SER HB3 1 23 CYS H . . 3.040 2.373 1.909 3.235 0.195 8 0 "[ . 1 . 2]" 1
166 1 32 LYS QE 1 32 LYS HG2 . . 3.010 2.208 2.003 2.698 . 0 0 "[ . 1 . 2]" 1
167 1 32 LYS QE 1 32 LYS HG3 . . 3.250 2.998 2.204 3.300 0.050 11 0 "[ . 1 . 2]" 1
168 1 29 ARG HA 1 29 ARG HG2 . . 3.150 2.394 2.284 2.611 . 0 0 "[ . 1 . 2]" 1
169 1 29 ARG HB3 1 29 ARG HG2 . . 2.840 2.810 2.751 2.885 0.045 10 0 "[ . 1 . 2]" 1
170 1 7 LYS HA 1 7 LYS QD . . 3.090 3.112 3.075 3.134 0.044 1 0 "[ . 1 . 2]" 1
171 1 7 LYS QD 1 8 GLU H . . 4.070 4.058 3.909 4.188 0.118 12 0 "[ . 1 . 2]" 1
172 1 2 CYS H 1 2 CYS QB . . 3.650 3.183 3.060 3.298 . 0 0 "[ . 1 . 2]" 1
173 1 11 TRP HA 1 11 TRP HD1 . . 3.270 2.187 2.161 2.234 . 0 0 "[ . 1 . 2]" 1
174 1 16 TRP H 1 16 TRP HB2 . . 3.150 2.864 2.624 2.959 . 0 0 "[ . 1 . 2]" 1
175 1 16 TRP H 1 16 TRP HB3 . . 3.830 3.858 3.771 3.885 0.055 11 0 "[ . 1 . 2]" 1
176 1 15 GLU HA 1 16 TRP H . . 2.680 2.578 2.521 2.626 . 0 0 "[ . 1 . 2]" 1
177 1 11 TRP HB2 1 12 PHE H . . 3.380 3.337 3.288 3.374 . 0 0 "[ . 1 . 2]" 1
178 1 12 PHE H 1 12 PHE HB2 . . 3.830 2.868 2.836 2.900 . 0 0 "[ . 1 . 2]" 1
179 1 11 TRP HB3 1 12 PHE H . . 3.860 3.858 3.834 3.889 0.029 5 0 "[ . 1 . 2]" 1
180 1 11 TRP HA 1 12 PHE H . . 3.200 3.388 3.376 3.401 0.201 20 0 "[ . 1 . 2]" 1
181 1 12 PHE H 1 12 PHE HB3 . . 3.330 3.049 3.032 3.070 . 0 0 "[ . 1 . 2]" 1
182 1 11 TRP HE1 1 23 CYS QB . . 3.560 2.861 2.258 3.286 . 0 0 "[ . 1 . 2]" 1
183 1 23 CYS QB 1 24 LYS H . . 3.920 3.559 3.343 3.838 . 0 0 "[ . 1 . 2]" 1
184 1 23 CYS H 1 23 CYS QB . . 2.690 2.453 2.252 2.658 . 0 0 "[ . 1 . 2]" 1
185 1 16 TRP H 1 16 TRP HD1 . . 4.090 3.825 2.728 4.101 0.011 2 0 "[ . 1 . 2]" 1
186 1 25 TYR HA 1 33 ILE H . . 3.820 3.400 3.341 3.470 . 0 0 "[ . 1 . 2]" 1
187 1 32 LYS HA 1 33 ILE H . . 2.540 2.145 2.142 2.149 . 0 0 "[ . 1 . 2]" 1
188 1 33 ILE H 1 33 ILE MG . . 3.740 2.726 2.616 2.819 . 0 0 "[ . 1 . 2]" 1
189 1 32 LYS QB 1 33 ILE H . . 3.150 3.442 3.402 3.489 0.339 20 0 "[ . 1 . 2]" 1
190 1 21 LEU H 1 21 LEU HB2 . . 3.670 2.694 2.658 2.726 . 0 0 "[ . 1 . 2]" 1
191 1 21 LEU H 1 21 LEU HG . . 2.770 2.219 2.099 2.330 . 0 0 "[ . 1 . 2]" 1
192 1 21 LEU H 1 21 LEU MD2 . . 3.830 3.656 3.526 3.819 . 0 0 "[ . 1 . 2]" 1
193 1 20 ALA MB 1 21 LEU H . . 3.630 3.662 3.617 3.684 0.054 13 0 "[ . 1 . 2]" 1
194 1 21 LEU H 1 21 LEU MD1 . . 3.860 3.305 3.104 3.426 . 0 0 "[ . 1 . 2]" 1
195 1 12 PHE HB3 1 13 SER H . . 4.200 4.017 3.960 4.059 . 0 0 "[ . 1 . 2]" 1
196 1 25 TYR QE 1 27 ILE QG . . 3.620 1.898 1.875 1.905 . 0 0 "[ . 1 . 2]" 1
197 1 25 TYR QE 1 27 ILE HA . . 3.280 1.976 1.967 1.996 . 0 0 "[ . 1 . 2]" 1
198 1 25 TYR QE 1 27 ILE HB . . 3.940 4.022 4.014 4.050 0.110 19 0 "[ . 1 . 2]" 1
199 1 25 TYR QE 1 27 ILE MD . . 3.490 3.652 3.626 3.658 0.168 11 0 "[ . 1 . 2]" 1
200 1 24 LYS H 1 24 LYS QD . . 3.690 2.155 1.920 2.489 . 0 0 "[ . 1 . 2]" 1
201 1 30 ASN HB2 1 30 ASN HD21 . . 3.280 2.750 2.200 3.300 0.020 12 0 "[ . 1 . 2]" 1
202 1 3 ILE MD 1 9 CYS HA . . 4.480 3.363 2.956 3.697 . 0 0 "[ . 1 . 2]" 1
203 1 12 PHE H 1 13 SER H . . 3.340 2.221 2.155 2.299 . 0 0 "[ . 1 . 2]" 1
204 1 14 GLY H 1 15 GLU H . . 2.930 2.807 2.709 2.953 0.023 17 0 "[ . 1 . 2]" 1
205 1 16 TRP H 1 17 CYS H . . 4.320 4.447 4.438 4.458 0.138 13 0 "[ . 1 . 2]" 1
206 1 26 SER H 1 27 ILE H . . 3.980 4.055 4.027 4.089 0.109 18 0 "[ . 1 . 2]" 1
207 1 28 LYS H 1 30 ASN H . . 4.200 3.855 3.801 3.908 . 0 0 "[ . 1 . 2]" 1
208 1 24 LYS H 1 35 VAL H . . 4.120 4.069 3.871 4.161 0.041 12 0 "[ . 1 . 2]" 1
209 1 30 ASN H 1 30 ASN HA . . 2.560 2.294 2.292 2.295 . 0 0 "[ . 1 . 2]" 1
210 1 18 CYS H 1 18 CYS HB2 . . 3.130 2.531 2.476 2.582 . 0 0 "[ . 1 . 2]" 1
211 1 31 LEU H 1 31 LEU HB2 . . 3.180 2.871 2.858 2.890 . 0 0 "[ . 1 . 2]" 1
212 1 27 ILE H 1 27 ILE MD . . 2.900 2.079 2.059 2.102 . 0 0 "[ . 1 . 2]" 1
213 1 33 ILE H 1 33 ILE QG . . 3.270 2.375 2.338 2.401 . 0 0 "[ . 1 . 2]" 1
214 1 31 LEU QD 1 33 ILE H . . 4.020 5.753 5.671 5.840 1.820 19 20 [******************+-] 1
215 1 9 CYS QB 1 10 ALA H . . 2.860 3.221 2.589 3.925 1.065 13 7 "[*-* . *1 + * *2]" 1
216 1 13 SER QB 1 14 GLY H . . 2.870 3.666 3.614 3.744 0.874 6 20 [*****+-*************] 1
217 1 28 LYS H 1 28 LYS QD . . 2.690 3.081 1.954 4.010 1.320 1 11 "[+ *** *1* *.** -*]" 1
218 1 29 ARG H 1 29 ARG HB2 . . 2.900 2.433 2.366 2.558 . 0 0 "[ . 1 . 2]" 1
219 1 28 LYS QB 1 29 ARG H . . 3.110 3.211 2.479 3.512 0.402 2 0 "[ . 1 . 2]" 1
220 1 3 ILE HA 1 3 ILE MG . . 2.670 2.392 2.356 2.411 . 0 0 "[ . 1 . 2]" 1
221 1 4 ALA H 1 4 ALA HA . . 2.600 2.876 2.873 2.879 0.279 19 0 "[ . 1 . 2]" 1
222 1 24 LYS QG 1 25 TYR H . . 2.890 4.151 4.027 4.235 1.345 8 20 [***-***+************] 1
223 1 5 LYS H 1 5 LYS QB . . 2.480 2.633 2.260 2.684 0.204 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 9
_Distance_constraint_stats_list.Viol_count 124
_Distance_constraint_stats_list.Viol_total 306.976
_Distance_constraint_stats_list.Viol_max 0.241
_Distance_constraint_stats_list.Viol_rms 0.0715
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0853
_Distance_constraint_stats_list.Viol_average_violations_only 0.1238
_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 2 CYS 4.634 0.144 14 0 "[ . 1 . 2]"
1 9 CYS 4.687 0.197 15 0 "[ . 1 . 2]"
1 17 CYS 6.028 0.241 19 0 "[ . 1 . 2]"
1 18 CYS 4.634 0.144 14 0 "[ . 1 . 2]"
1 23 CYS 4.687 0.197 15 0 "[ . 1 . 2]"
1 34 CYS 6.028 0.241 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 9 CYS SG 1 23 CYS SG . . 2.000 1.991 1.879 2.125 0.125 11 0 "[ . 1 . 2]" 2
2 1 9 CYS SG 1 23 CYS CB . . 3.000 3.058 2.948 3.197 0.197 15 0 "[ . 1 . 2]" 2
3 1 9 CYS CB 1 23 CYS SG . . 3.000 3.124 3.057 3.192 0.192 15 0 "[ . 1 . 2]" 2
4 1 2 CYS SG 1 18 CYS SG . . 2.000 2.006 1.975 2.072 0.072 3 0 "[ . 1 . 2]" 2
5 1 2 CYS SG 1 18 CYS CB . . 3.000 3.101 3.074 3.123 0.123 14 0 "[ . 1 . 2]" 2
6 1 2 CYS CB 1 18 CYS SG . . 3.000 3.117 3.076 3.144 0.144 14 0 "[ . 1 . 2]" 2
7 1 17 CYS SG 1 34 CYS SG . . 2.000 1.914 1.869 1.972 . 0 0 "[ . 1 . 2]" 2
8 1 17 CYS SG 1 34 CYS CB . . 3.000 3.194 3.134 3.241 0.241 19 0 "[ . 1 . 2]" 2
9 1 17 CYS CB 1 34 CYS SG . . 3.000 3.103 2.954 3.141 0.141 10 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 26
_Distance_constraint_stats_list.Viol_count 479
_Distance_constraint_stats_list.Viol_total 3378.171
_Distance_constraint_stats_list.Viol_max 0.657
_Distance_constraint_stats_list.Viol_rms 0.2204
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3248
_Distance_constraint_stats_list.Viol_average_violations_only 0.3526
_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 ILE 13.256 0.585 12 4 "[ . * 1 + .** 2]"
1 4 ALA 1.590 0.112 6 0 "[ . 1 . 2]"
1 6 ASN 1.590 0.112 6 0 "[ . 1 . 2]"
1 7 LYS 24.082 0.657 16 20 [*************-*+****]
1 9 CYS 10.081 0.504 10 1 "[ . + . 2]"
1 10 ALA 15.812 0.527 5 2 "[ -+ 1 . 2]"
1 13 SER 15.812 0.527 5 2 "[ -+ 1 . 2]"
1 16 TRP 13.058 0.585 12 4 "[ . * 1 + .** 2]"
1 18 CYS 22.739 0.619 17 20 [********-*******+***]
1 21 LEU 22.542 0.619 17 20 [********-*******+***]
1 22 SER 24.926 0.655 8 20 [*******+****-*******]
1 24 LYS 30.184 0.609 16 20 [***-***********+****]
1 26 SER 20.006 0.559 5 9 "[*** +* *** . -2]"
1 27 ILE 6.431 0.310 13 0 "[ . 1 . 2]"
1 30 ASN 6.431 0.310 13 0 "[ . 1 . 2]"
1 31 LEU 20.006 0.559 5 9 "[*** +* *** . -2]"
1 32 LYS 10.081 0.504 10 1 "[ . + . 2]"
1 33 ILE 30.184 0.609 16 20 [***-***********+****]
1 34 CYS 24.082 0.657 16 20 [*************-*+****]
1 35 VAL 24.926 0.655 8 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 4 ALA O 1 6 ASN H . . 1.800 1.874 1.837 1.912 0.112 6 0 "[ . 1 . 2]" 3
2 1 4 ALA O 1 6 ASN N . . 2.700 2.699 2.677 2.728 0.028 14 0 "[ . 1 . 2]" 3
3 1 9 CYS H 1 32 LYS O . . 1.800 2.052 1.889 2.304 0.504 10 1 "[ . + . 2]" 3
4 1 9 CYS N 1 32 LYS O . . 2.700 2.952 2.801 3.200 0.500 10 1 "[ . + . 2]" 3
5 1 24 LYS H 1 33 ILE O . . 1.800 2.120 1.946 2.289 0.489 6 0 "[ . 1 . 2]" 3
6 1 24 LYS N 1 33 ILE O . . 2.700 2.981 2.843 3.142 0.442 8 0 "[ . 1 . 2]" 3
7 1 26 SER H 1 31 LEU O . . 1.800 1.817 1.782 1.951 0.151 5 0 "[ . 1 . 2]" 3
8 1 26 SER N 1 31 LEU O . . 2.700 2.744 2.717 2.882 0.182 19 0 "[ . 1 . 2]" 3
9 1 27 ILE O 1 30 ASN H . . 1.800 1.970 1.877 2.110 0.310 13 0 "[ . 1 . 2]" 3
10 1 27 ILE O 1 30 ASN N . . 2.700 2.852 2.762 2.984 0.284 13 0 "[ . 1 . 2]" 3
11 1 26 SER O 1 31 LEU H . . 1.800 2.255 2.177 2.321 0.521 5 5 "[ * + *- . *2]" 3
12 1 26 SER O 1 31 LEU N . . 2.700 3.180 3.104 3.259 0.559 5 9 "[*** +* *** . -2]" 3
13 1 24 LYS O 1 33 ILE H . . 1.800 2.338 2.301 2.409 0.609 16 20 [***-***********+****] 3
14 1 24 LYS O 1 33 ILE N . . 2.700 3.071 3.013 3.135 0.435 5 0 "[ . 1 . 2]" 3
15 1 18 CYS O 1 21 LEU H . . 1.800 2.327 2.307 2.344 0.544 18 20 [********-********+**] 3
16 1 18 CYS O 1 21 LEU N . . 2.700 3.300 3.283 3.319 0.619 17 20 [********-*******+***] 3
17 1 3 ILE O 1 18 CYS H . . 1.800 1.791 1.786 1.798 . 0 0 "[ . 1 . 2]" 3
18 1 3 ILE O 1 18 CYS N . . 2.700 2.710 2.698 2.717 0.017 16 0 "[ . 1 . 2]" 3
19 1 7 LYS O 1 34 CYS H . . 1.800 2.396 2.366 2.454 0.654 16 20 [*************-*+****] 3
20 1 7 LYS O 1 34 CYS N . . 2.700 3.308 3.281 3.357 0.657 16 20 [*************-*+****] 3
21 1 22 SER O 1 35 VAL H . . 1.800 2.430 2.385 2.453 0.653 12 20 [***********+-*******] 3
22 1 22 SER O 1 35 VAL N . . 2.700 3.316 3.270 3.355 0.655 8 20 [*******+****-*******] 3
23 1 3 ILE H 1 16 TRP O . . 1.800 2.097 1.894 2.312 0.512 12 1 "[ . 1 + . 2]" 3
24 1 3 ILE N 1 16 TRP O . . 2.700 3.056 2.835 3.285 0.585 12 4 "[ . - 1 + .** 2]" 3
25 1 10 ALA O 1 13 SER H . . 1.800 2.162 2.089 2.258 0.458 5 0 "[ . 1 . 2]" 3
26 1 10 ALA O 1 13 SER N . . 2.700 3.129 3.057 3.227 0.527 5 2 "[ -+ 1 . 2]" 3
stop_
save_
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