Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517314 | 2lb7 RC | 17547 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lb7
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 192
_Distance_constraint_stats_list.Viol_count 490
_Distance_constraint_stats_list.Viol_total 406.273
_Distance_constraint_stats_list.Viol_max 0.139
_Distance_constraint_stats_list.Viol_rms 0.0187
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0415
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 3.041 0.110 20 0 "[ . 1 . 2]"
1 4 CYS 2.440 0.110 20 0 "[ . 1 . 2]"
1 5 GLY 0.003 0.003 19 0 "[ . 1 . 2]"
1 6 ASP 1.261 0.054 19 0 "[ . 1 . 2]"
1 7 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.011 0.004 12 0 "[ . 1 . 2]"
1 9 ARG 0.282 0.017 14 0 "[ . 1 . 2]"
1 10 GLY 0.016 0.012 19 0 "[ . 1 . 2]"
1 11 ALA 0.003 0.003 19 0 "[ . 1 . 2]"
1 12 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.629 0.037 9 0 "[ . 1 . 2]"
1 14 PRO 0.464 0.026 17 0 "[ . 1 . 2]"
1 15 ASN 2.992 0.139 5 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LEU 2.320 0.101 19 0 "[ . 1 . 2]"
1 18 CYS 0.652 0.037 10 0 "[ . 1 . 2]"
1 19 CYS 0.652 0.037 10 0 "[ . 1 . 2]"
1 20 GLY 1.633 0.086 1 0 "[ . 1 . 2]"
1 21 LYS 2.433 0.086 1 0 "[ . 1 . 2]"
1 22 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 1.218 0.037 20 0 "[ . 1 . 2]"
1 24 PHE 1.851 0.066 7 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.550 0.031 5 0 "[ . 1 . 2]"
1 27 SER 1.021 0.031 5 0 "[ . 1 . 2]"
1 28 GLY 2.685 0.114 8 0 "[ . 1 . 2]"
1 29 ASP 2.214 0.114 8 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 TYR 0.303 0.021 12 0 "[ . 1 . 2]"
1 32 CYS 1.934 0.088 12 0 "[ . 1 . 2]"
1 33 GLY 1.752 0.088 12 0 "[ . 1 . 2]"
1 34 ALA 0.121 0.008 8 0 "[ . 1 . 2]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.250 0.018 16 0 "[ . 1 . 2]"
1 38 GLN 2.160 0.054 19 0 "[ . 1 . 2]"
1 39 SER 0.032 0.007 11 0 "[ . 1 . 2]"
1 40 GLN 0.007 0.003 18 0 "[ . 1 . 2]"
1 41 CYS 0.423 0.027 4 0 "[ . 1 . 2]"
1 42 ARG 0.410 0.027 4 0 "[ . 1 . 2]"
1 43 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 CYS 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 19 CYS H 1 19 CYS HB3 . . 3.670 2.570 2.563 2.581 . 0 0 "[ . 1 . 2]" 1
2 1 22 TYR HB3 1 23 GLY H . . 5.500 4.445 4.387 4.517 . 0 0 "[ . 1 . 2]" 1
3 1 30 ALA H 1 32 CYS H . . 4.760 3.672 3.670 3.675 . 0 0 "[ . 1 . 2]" 1
4 1 36 SER H 1 36 SER HB2 . . 3.520 3.187 3.080 3.305 . 0 0 "[ . 1 . 2]" 1
5 1 4 CYS H 1 4 CYS HB3 . . 3.950 3.455 3.449 3.464 . 0 0 "[ . 1 . 2]" 1
6 1 4 CYS HB3 1 5 GLY H . . 3.830 3.368 3.364 3.371 . 0 0 "[ . 1 . 2]" 1
7 1 18 CYS H 1 18 CYS HB2 . . 2.930 2.639 2.632 2.646 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLN HB2 1 3 ARG H . . 3.890 2.824 2.818 2.828 . 0 0 "[ . 1 . 2]" 1
9 1 17 LEU H 1 17 LEU HB3 . . 2.870 2.893 2.887 2.900 0.030 19 0 "[ . 1 . 2]" 1
10 1 12 LYS H 1 12 LYS HB3 . . 3.670 3.632 3.582 3.668 . 0 0 "[ . 1 . 2]" 1
11 1 42 ARG HA 1 43 GLY H . . 3.110 2.980 2.979 2.981 . 0 0 "[ . 1 . 2]" 1
12 1 42 ARG H 1 42 ARG HA . . 2.900 2.853 2.851 2.855 . 0 0 "[ . 1 . 2]" 1
13 1 25 CYS HA 1 26 GLY H . . 2.490 2.147 2.145 2.148 . 0 0 "[ . 1 . 2]" 1
14 1 26 GLY HA3 1 27 SER H . . 2.800 2.329 2.325 2.332 . 0 0 "[ . 1 . 2]" 1
15 1 1 ALA HA 1 2 GLN H . . 2.590 2.211 2.142 2.354 . 0 0 "[ . 1 . 2]" 1
16 1 20 GLY HA2 1 21 LYS H . . 2.990 2.181 2.179 2.182 . 0 0 "[ . 1 . 2]" 1
17 1 39 SER HA 1 40 GLN H . . 2.650 2.337 2.326 2.353 . 0 0 "[ . 1 . 2]" 1
18 1 28 GLY HA2 1 29 ASP H . . 2.710 2.334 2.331 2.337 . 0 0 "[ . 1 . 2]" 1
19 1 28 GLY H 1 28 GLY HA2 . . 2.900 2.306 2.305 2.307 . 0 0 "[ . 1 . 2]" 1
20 1 37 CYS HB3 1 38 GLN H . . 5.040 3.956 3.937 3.984 . 0 0 "[ . 1 . 2]" 1
21 1 32 CYS HB3 1 33 GLY H . . 3.670 3.752 3.747 3.758 0.088 12 0 "[ . 1 . 2]" 1
22 1 37 CYS H 1 37 CYS HB3 . . 2.960 2.656 2.640 2.665 . 0 0 "[ . 1 . 2]" 1
23 1 41 CYS H 1 41 CYS HB2 . . 2.740 2.320 2.305 2.338 . 0 0 "[ . 1 . 2]" 1
24 1 32 CYS H 1 33 GLY H . . 2.800 2.251 2.250 2.253 . 0 0 "[ . 1 . 2]" 1
25 1 33 GLY H 1 34 ALA H . . 4.630 4.636 4.635 4.638 0.008 8 0 "[ . 1 . 2]" 1
26 1 21 LYS H 1 38 GLN H . . 4.010 3.496 3.413 3.542 . 0 0 "[ . 1 . 2]" 1
27 1 27 SER HB2 1 28 GLY H . . 3.610 3.628 3.625 3.630 0.020 16 0 "[ . 1 . 2]" 1
28 1 27 SER H 1 27 SER HB2 . . 3.520 3.066 3.062 3.070 . 0 0 "[ . 1 . 2]" 1
29 1 10 GLY H 1 11 ALA H . . 2.990 2.430 2.429 2.437 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLY H 1 11 ALA H . . 3.730 3.656 3.619 3.733 0.003 19 0 "[ . 1 . 2]" 1
31 1 14 PRO HB2 1 15 ASN H . . 3.610 2.212 2.207 2.223 . 0 0 "[ . 1 . 2]" 1
32 1 4 CYS HA 1 5 GLY H . . 2.680 2.666 2.663 2.670 . 0 0 "[ . 1 . 2]" 1
33 1 9 ARG H 1 9 ARG HA . . 2.430 2.275 2.274 2.276 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLY HA2 1 6 ASP H . . 2.990 2.940 2.925 2.955 . 0 0 "[ . 1 . 2]" 1
35 1 16 CYS H 1 17 LEU H . . 4.540 2.610 2.608 2.611 . 0 0 "[ . 1 . 2]" 1
36 1 12 LYS HA 1 13 CYS H . . 2.490 2.363 2.343 2.401 . 0 0 "[ . 1 . 2]" 1
37 1 21 LYS H 1 21 LYS HB2 . . 2.930 2.436 2.334 2.583 . 0 0 "[ . 1 . 2]" 1
38 1 8 ALA H 1 10 GLY H . . 3.550 2.722 2.692 2.739 . 0 0 "[ . 1 . 2]" 1
39 1 7 GLN H 1 8 ALA H . . 2.830 2.523 2.521 2.524 . 0 0 "[ . 1 . 2]" 1
40 1 8 ALA H 1 9 ARG H . . 2.870 2.388 2.369 2.401 . 0 0 "[ . 1 . 2]" 1
41 1 19 CYS H 1 19 CYS HB2 . . 3.360 2.799 2.787 2.811 . 0 0 "[ . 1 . 2]" 1
42 1 9 ARG H 1 10 GLY H . . 3.360 2.679 2.640 2.690 . 0 0 "[ . 1 . 2]" 1
43 1 28 GLY H 1 29 ASP H . . 5.500 4.367 4.362 4.372 . 0 0 "[ . 1 . 2]" 1
44 1 35 GLY H 1 37 CYS H . . 4.140 2.397 2.387 2.413 . 0 0 "[ . 1 . 2]" 1
45 1 36 SER H 1 37 CYS H . . 2.650 1.897 1.895 1.900 . 0 0 "[ . 1 . 2]" 1
46 1 31 TYR H 1 32 CYS H . . 2.430 1.866 1.864 1.869 . 0 0 "[ . 1 . 2]" 1
47 1 30 ALA H 1 31 TYR H . . 2.990 2.662 2.658 2.670 . 0 0 "[ . 1 . 2]" 1
48 1 40 GLN H 1 41 CYS H . . 3.020 2.816 2.762 2.859 . 0 0 "[ . 1 . 2]" 1
49 1 6 ASP H 1 6 ASP HB3 . . 3.170 2.820 2.390 3.148 . 0 0 "[ . 1 . 2]" 1
50 1 15 ASN H 1 15 ASN HB3 . . 3.480 3.606 3.577 3.619 0.139 5 0 "[ . 1 . 2]" 1
51 1 43 GLY HA3 1 44 CYS H . . 2.930 2.566 2.542 2.585 . 0 0 "[ . 1 . 2]" 1
52 1 17 LEU H 1 17 LEU HB2 . . 2.870 2.963 2.957 2.971 0.101 19 0 "[ . 1 . 2]" 1
53 1 12 LYS H 1 12 LYS HB2 . . 2.680 2.412 2.314 2.550 . 0 0 "[ . 1 . 2]" 1
54 1 34 ALA H 1 35 GLY H . . 4.450 4.387 4.371 4.413 . 0 0 "[ . 1 . 2]" 1
55 1 14 PRO HA 1 15 ASN H . . 2.560 2.583 2.579 2.586 0.026 17 0 "[ . 1 . 2]" 1
56 1 22 TYR HB2 1 23 GLY H . . 5.500 4.208 4.183 4.238 . 0 0 "[ . 1 . 2]" 1
57 1 37 CYS HB2 1 38 GLN H . . 4.630 4.253 4.247 4.258 . 0 0 "[ . 1 . 2]" 1
58 1 37 CYS H 1 37 CYS HB2 . . 2.900 2.557 2.547 2.573 . 0 0 "[ . 1 . 2]" 1
59 1 2 GLN HA 1 3 ARG H . . 2.400 2.255 2.254 2.257 . 0 0 "[ . 1 . 2]" 1
60 1 33 GLY H 1 33 GLY HA3 . . 2.900 2.294 2.293 2.295 . 0 0 "[ . 1 . 2]" 1
61 1 33 GLY HA3 1 34 ALA H . . 3.020 2.763 2.760 2.769 . 0 0 "[ . 1 . 2]" 1
62 1 21 LYS H 1 21 LYS HA . . 2.900 2.725 2.724 2.726 . 0 0 "[ . 1 . 2]" 1
63 1 24 PHE HA 1 25 CYS H . . 2.520 2.163 2.161 2.165 . 0 0 "[ . 1 . 2]" 1
64 1 4 CYS H 1 24 PHE HA . . 3.730 3.232 3.216 3.246 . 0 0 "[ . 1 . 2]" 1
65 1 4 CYS H 1 23 GLY HA3 . . 3.860 3.491 3.477 3.517 . 0 0 "[ . 1 . 2]" 1
66 1 27 SER HB3 1 28 GLY H . . 3.610 2.934 2.931 2.935 . 0 0 "[ . 1 . 2]" 1
67 1 27 SER H 1 27 SER HB3 . . 3.520 2.857 2.855 2.859 . 0 0 "[ . 1 . 2]" 1
68 1 11 ALA HA 1 12 LYS H . . 2.400 2.191 2.155 2.207 . 0 0 "[ . 1 . 2]" 1
69 1 29 ASP H 1 30 ALA H . . 4.070 2.620 2.616 2.624 . 0 0 "[ . 1 . 2]" 1
70 1 19 CYS HA 1 20 GLY H . . 2.560 2.156 2.153 2.159 . 0 0 "[ . 1 . 2]" 1
71 1 22 TYR HA 1 23 GLY H . . 2.900 2.830 2.827 2.834 . 0 0 "[ . 1 . 2]" 1
72 1 36 SER H 1 36 SER HB3 . . 3.520 2.868 2.779 2.956 . 0 0 "[ . 1 . 2]" 1
73 1 4 CYS HB2 1 5 GLY H . . 2.770 1.884 1.878 1.888 . 0 0 "[ . 1 . 2]" 1
74 1 18 CYS HB3 1 19 CYS H . . 3.080 3.113 3.108 3.117 0.037 10 0 "[ . 1 . 2]" 1
75 1 18 CYS H 1 18 CYS HB3 . . 4.200 3.778 3.774 3.781 . 0 0 "[ . 1 . 2]" 1
76 1 2 GLN HB3 1 3 ARG H . . 3.890 3.839 3.828 3.866 . 0 0 "[ . 1 . 2]" 1
77 1 15 ASN HA 1 16 CYS H . . 2.680 2.490 2.487 2.493 . 0 0 "[ . 1 . 2]" 1
78 1 5 GLY HA3 1 6 ASP H . . 2.990 2.249 2.241 2.259 . 0 0 "[ . 1 . 2]" 1
79 1 17 LEU HA 1 18 CYS H . . 2.520 2.365 2.359 2.370 . 0 0 "[ . 1 . 2]" 1
80 1 42 ARG H 1 43 GLY H . . 3.330 1.855 1.853 1.857 . 0 0 "[ . 1 . 2]" 1
81 1 26 GLY HA2 1 27 SER H . . 2.800 2.827 2.823 2.831 0.031 5 0 "[ . 1 . 2]" 1
82 1 8 ALA H 1 8 ALA HA . . 2.930 2.930 2.928 2.934 0.004 12 0 "[ . 1 . 2]" 1
83 1 8 ALA HA 1 9 ARG H . . 3.020 2.875 2.867 2.885 . 0 0 "[ . 1 . 2]" 1
84 1 38 GLN H 1 39 SER H . . 2.650 2.104 2.050 2.148 . 0 0 "[ . 1 . 2]" 1
85 1 28 GLY HA3 1 29 ASP H . . 2.710 2.821 2.817 2.824 0.114 8 0 "[ . 1 . 2]" 1
86 1 28 GLY H 1 28 GLY HA3 . . 2.900 2.859 2.856 2.862 . 0 0 "[ . 1 . 2]" 1
87 1 37 CYS HA 1 38 GLN H . . 2.560 2.179 2.174 2.183 . 0 0 "[ . 1 . 2]" 1
88 1 21 LYS H 1 37 CYS HA . . 3.360 3.371 3.366 3.378 0.018 16 0 "[ . 1 . 2]" 1
89 1 41 CYS H 1 41 CYS HB3 . . 3.610 3.579 3.574 3.586 . 0 0 "[ . 1 . 2]" 1
90 1 6 ASP H 1 6 ASP HB2 . . 3.170 2.286 2.076 2.674 . 0 0 "[ . 1 . 2]" 1
91 1 40 GLN HA 1 41 CYS H . . 2.740 2.723 2.707 2.743 0.003 18 0 "[ . 1 . 2]" 1
92 1 40 GLN H 1 40 GLN HA . . 2.400 2.276 2.273 2.279 . 0 0 "[ . 1 . 2]" 1
93 1 27 SER HA 1 28 GLY H . . 2.710 2.660 2.659 2.662 . 0 0 "[ . 1 . 2]" 1
94 1 18 CYS H 1 27 SER HA . . 4.010 3.596 3.592 3.602 . 0 0 "[ . 1 . 2]" 1
95 1 14 PRO HB3 1 15 ASN H . . 3.610 3.257 3.254 3.261 . 0 0 "[ . 1 . 2]" 1
96 1 23 GLY H 1 24 PHE H . . 2.900 2.931 2.927 2.937 0.037 20 0 "[ . 1 . 2]" 1
97 1 20 GLY H 1 24 PHE H . . 3.670 3.181 3.152 3.201 . 0 0 "[ . 1 . 2]" 1
98 1 32 CYS HB2 1 33 GLY H . . 3.670 3.067 3.062 3.075 . 0 0 "[ . 1 . 2]" 1
99 1 6 ASP H 1 7 GLN H . . 3.080 2.669 2.668 2.671 . 0 0 "[ . 1 . 2]" 1
100 1 35 GLY H 1 36 SER H . . 2.990 1.970 1.941 2.007 . 0 0 "[ . 1 . 2]" 1
101 1 18 CYS H 1 26 GLY H . . 3.550 3.391 3.373 3.407 . 0 0 "[ . 1 . 2]" 1
102 1 33 GLY H 1 33 GLY HA2 . . 2.900 2.797 2.795 2.797 . 0 0 "[ . 1 . 2]" 1
103 1 33 GLY HA2 1 34 ALA H . . 3.020 2.381 2.375 2.384 . 0 0 "[ . 1 . 2]" 1
104 1 21 LYS H 1 21 LYS HB3 . . 2.800 2.638 2.488 2.751 . 0 0 "[ . 1 . 2]" 1
105 1 21 LYS HB3 1 22 TYR H . . 4.480 2.856 2.835 2.884 . 0 0 "[ . 1 . 2]" 1
106 1 16 CYS H 1 16 CYS HA . . 2.710 2.275 2.274 2.276 . 0 0 "[ . 1 . 2]" 1
107 1 4 CYS H 1 23 GLY HA2 . . 3.860 3.145 3.131 3.175 . 0 0 "[ . 1 . 2]" 1
108 1 30 ALA H 1 30 ALA HA . . 2.830 2.803 2.800 2.804 . 0 0 "[ . 1 . 2]" 1
109 1 43 GLY HA2 1 44 CYS H . . 2.930 2.558 2.540 2.582 . 0 0 "[ . 1 . 2]" 1
110 1 9 ARG HA 1 10 GLY H . . 2.930 2.928 2.920 2.942 0.012 19 0 "[ . 1 . 2]" 1
111 1 7 GLN HA 1 8 ALA H . . 3.420 3.264 3.256 3.273 . 0 0 "[ . 1 . 2]" 1
112 1 20 GLY H 1 25 CYS HA . . 3.980 2.612 2.603 2.630 . 0 0 "[ . 1 . 2]" 1
113 1 41 CYS HB2 1 42 ARG H . . 4.450 4.471 4.465 4.477 0.027 4 0 "[ . 1 . 2]" 1
114 1 41 CYS HB3 1 42 ARG H . . 4.690 4.299 4.293 4.303 . 0 0 "[ . 1 . 2]" 1
115 1 29 ASP H 1 31 TYR H . . 4.600 4.471 4.458 4.483 . 0 0 "[ . 1 . 2]" 1
116 1 31 TYR H 1 33 GLY H . . 4.170 3.461 3.455 3.466 . 0 0 "[ . 1 . 2]" 1
117 1 18 CYS HA 1 19 CYS H . . 2.650 2.180 2.179 2.181 . 0 0 "[ . 1 . 2]" 1
118 1 39 SER HA 1 41 CYS H . . 3.700 3.677 3.641 3.707 0.007 11 0 "[ . 1 . 2]" 1
119 1 21 LYS HA 1 38 GLN H . . 4.140 4.168 4.157 4.181 0.041 19 0 "[ . 1 . 2]" 1
120 1 29 ASP QB 1 30 ALA H . . 4.610 3.169 3.073 3.697 . 0 0 "[ . 1 . 2]" 1
121 1 37 CYS HA 1 39 SER H . . 4.200 4.164 4.110 4.205 0.005 17 0 "[ . 1 . 2]" 1
122 1 20 GLY HA3 1 21 LYS H . . 2.990 3.072 3.069 3.076 0.086 1 0 "[ . 1 . 2]" 1
123 1 6 ASP HA 1 9 ARG H . . 3.760 3.773 3.764 3.777 0.017 14 0 "[ . 1 . 2]" 1
124 1 18 CYS HB2 1 19 CYS H . . 4.140 4.064 4.057 4.074 . 0 0 "[ . 1 . 2]" 1
125 1 29 ASP HA 1 33 GLY H . . 3.020 2.624 2.594 2.648 . 0 0 "[ . 1 . 2]" 1
126 1 7 GLN H 1 7 GLN HG2 . . 5.280 3.012 2.487 3.978 . 0 0 "[ . 1 . 2]" 1
127 1 2 GLN H 1 2 GLN HG2 . . 5.440 2.134 2.080 2.193 . 0 0 "[ . 1 . 2]" 1
128 1 3 ARG HE 1 4 CYS H . . 5.340 5.193 4.157 5.365 0.025 20 0 "[ . 1 . 2]" 1
129 1 21 LYS H 1 21 LYS HG2 . . 4.790 4.483 4.374 4.627 . 0 0 "[ . 1 . 2]" 1
130 1 9 ARG H 1 9 ARG QG . . 4.740 4.141 4.045 4.320 . 0 0 "[ . 1 . 2]" 1
131 1 7 GLN H 1 7 GLN HG3 . . 5.280 3.678 2.972 4.023 . 0 0 "[ . 1 . 2]" 1
132 1 21 LYS H 1 21 LYS HG3 . . 4.790 4.435 4.326 4.572 . 0 0 "[ . 1 . 2]" 1
133 1 2 GLN H 1 2 GLN HG3 . . 5.440 3.774 3.736 3.813 . 0 0 "[ . 1 . 2]" 1
134 1 4 CYS HB3 1 13 CYS H . . 4.200 4.231 4.226 4.237 0.037 9 0 "[ . 1 . 2]" 1
135 1 4 CYS HB2 1 13 CYS H . . 5.500 4.167 4.083 4.205 . 0 0 "[ . 1 . 2]" 1
136 1 34 ALA H 1 34 ALA MB . . 3.450 2.143 2.075 2.266 . 0 0 "[ . 1 . 2]" 1
137 1 34 ALA MB 1 35 GLY H . . 4.690 3.362 3.314 3.388 . 0 0 "[ . 1 . 2]" 1
138 1 30 ALA MB 1 31 TYR H . . 5.370 2.814 2.714 2.855 . 0 0 "[ . 1 . 2]" 1
139 1 30 ALA H 1 30 ALA MB . . 3.600 2.085 2.025 2.224 . 0 0 "[ . 1 . 2]" 1
140 1 30 ALA MB 1 31 TYR QD . . 7.530 3.120 2.327 3.574 . 0 0 "[ . 1 . 2]" 1
141 1 1 ALA MB 1 2 GLN H . . 4.750 3.177 2.639 3.645 . 0 0 "[ . 1 . 2]" 1
142 1 11 ALA H 1 11 ALA MB . . 3.600 2.260 2.140 2.270 . 0 0 "[ . 1 . 2]" 1
143 1 11 ALA MB 1 12 LYS H . . 4.260 2.917 2.858 3.094 . 0 0 "[ . 1 . 2]" 1
144 1 4 CYS H 1 8 ALA MB . . 4.910 3.412 3.347 3.488 . 0 0 "[ . 1 . 2]" 1
145 1 8 ALA MB 1 9 ARG H . . 5.990 3.653 3.648 3.657 . 0 0 "[ . 1 . 2]" 1
146 1 7 GLN H 1 8 ALA MB . . 5.560 4.145 4.133 4.153 . 0 0 "[ . 1 . 2]" 1
147 1 17 LEU MD1 1 26 GLY H . . 6.520 3.766 3.719 3.805 . 0 0 "[ . 1 . 2]" 1
148 1 17 LEU MD2 1 26 GLY H . . 6.520 3.828 3.785 3.876 . 0 0 "[ . 1 . 2]" 1
149 1 19 CYS HA 1 25 CYS HA . . 2.400 2.002 1.997 2.014 . 0 0 "[ . 1 . 2]" 1
150 1 3 ARG HA 1 24 PHE HA . . 2.400 2.461 2.453 2.466 0.066 7 0 "[ . 1 . 2]" 1
151 1 4 CYS HA 1 11 ALA MB . . 3.420 2.897 2.793 3.242 . 0 0 "[ . 1 . 2]" 1
152 1 2 GLN H 1 2 GLN QG . . 4.790 2.123 2.070 2.180 . 0 0 "[ . 1 . 2]" 1
153 1 3 ARG H 1 3 ARG QB . . 3.190 2.460 2.291 2.477 . 0 0 "[ . 1 . 2]" 1
154 1 3 ARG QB 1 3 ARG HE . . 3.660 2.793 2.117 3.639 . 0 0 "[ . 1 . 2]" 1
155 1 3 ARG QB 1 4 CYS H . . 2.750 2.839 2.833 2.860 0.110 20 0 "[ . 1 . 2]" 1
156 1 4 CYS H 1 23 GLY QA . . 3.380 2.928 2.916 2.954 . 0 0 "[ . 1 . 2]" 1
157 1 5 GLY H 1 5 GLY QA . . 2.490 2.200 2.199 2.203 . 0 0 "[ . 1 . 2]" 1
158 1 5 GLY QA 1 6 ASP H . . 2.440 2.182 2.176 2.188 . 0 0 "[ . 1 . 2]" 1
159 1 6 ASP H 1 6 ASP QB . . 2.750 2.163 2.049 2.250 . 0 0 "[ . 1 . 2]" 1
160 1 6 ASP H 1 38 GLN QE . . 3.840 3.890 3.886 3.894 0.054 19 0 "[ . 1 . 2]" 1
161 1 6 ASP QB 1 7 GLN H . . 3.560 3.020 2.999 3.054 . 0 0 "[ . 1 . 2]" 1
162 1 10 GLY H 1 10 GLY QA . . 2.430 2.229 2.228 2.230 . 0 0 "[ . 1 . 2]" 1
163 1 12 LYS HB3 1 40 GLN QE . . 3.470 2.473 2.039 3.362 . 0 0 "[ . 1 . 2]" 1
164 1 13 CYS H 1 40 GLN QE . . 3.110 2.729 2.232 3.111 0.001 14 0 "[ . 1 . 2]" 1
165 1 13 CYS QB 1 14 PRO QD . . 2.960 1.962 1.959 1.964 . 0 0 "[ . 1 . 2]" 1
166 1 14 PRO QB 1 15 ASN H . . 2.940 2.178 2.173 2.188 . 0 0 "[ . 1 . 2]" 1
167 1 14 PRO QG 1 17 LEU QD . . 3.620 2.850 2.796 2.907 . 0 0 "[ . 1 . 2]" 1
168 1 14 PRO QD 1 17 LEU QB . . 3.470 3.458 3.448 3.467 . 0 0 "[ . 1 . 2]" 1
169 1 15 ASN H 1 15 ASN QD . . 5.340 3.460 1.983 4.285 . 0 0 "[ . 1 . 2]" 1
170 1 15 ASN HB3 1 15 ASN QD . . 3.460 2.634 2.125 3.300 . 0 0 "[ . 1 . 2]" 1
171 1 17 LEU QB 1 18 CYS H . . 3.790 3.243 3.235 3.253 . 0 0 "[ . 1 . 2]" 1
172 1 20 GLY H 1 20 GLY QA . . 2.490 2.202 2.200 2.204 . 0 0 "[ . 1 . 2]" 1
173 1 20 GLY QA 1 38 GLN H . . 3.620 3.362 3.265 3.423 . 0 0 "[ . 1 . 2]" 1
174 1 21 LYS H 1 21 LYS QG . . 4.020 3.969 3.920 4.025 0.005 18 0 "[ . 1 . 2]" 1
175 1 22 TYR H 1 22 TYR QB . . 3.090 2.392 2.256 2.579 . 0 0 "[ . 1 . 2]" 1
176 1 23 GLY H 1 23 GLY QA . . 2.450 2.189 2.188 2.190 . 0 0 "[ . 1 . 2]" 1
177 1 23 GLY H 1 38 GLN QE . . 3.350 3.380 3.373 3.385 0.035 20 0 "[ . 1 . 2]" 1
178 1 23 GLY QA 1 24 PHE H . . 3.090 2.690 2.688 2.695 . 0 0 "[ . 1 . 2]" 1
179 1 24 PHE H 1 24 PHE QB . . 2.980 2.594 2.588 2.600 . 0 0 "[ . 1 . 2]" 1
180 1 26 GLY H 1 26 GLY QA . . 2.560 2.456 2.455 2.457 . 0 0 "[ . 1 . 2]" 1
181 1 26 GLY QA 1 27 SER H . . 2.440 2.226 2.224 2.228 . 0 0 "[ . 1 . 2]" 1
182 1 27 SER H 1 27 SER QB . . 3.060 2.627 2.624 2.629 . 0 0 "[ . 1 . 2]" 1
183 1 27 SER QB 1 28 GLY H . . 2.810 2.816 2.813 2.817 0.007 8 0 "[ . 1 . 2]" 1
184 1 28 GLY H 1 28 GLY QA . . 2.490 2.214 2.213 2.216 . 0 0 "[ . 1 . 2]" 1
185 1 31 TYR H 1 31 TYR QB . . 2.960 2.544 2.537 2.549 . 0 0 "[ . 1 . 2]" 1
186 1 31 TYR QB 1 32 CYS H . . 3.040 3.055 3.049 3.061 0.021 12 0 "[ . 1 . 2]" 1
187 1 32 CYS H 1 32 CYS QB . . 2.610 2.237 2.235 2.238 . 0 0 "[ . 1 . 2]" 1
188 1 32 CYS QB 1 33 GLY H . . 3.200 2.937 2.932 2.943 . 0 0 "[ . 1 . 2]" 1
189 1 33 GLY QA 1 34 ALA H . . 2.450 2.248 2.246 2.250 . 0 0 "[ . 1 . 2]" 1
190 1 36 SER H 1 36 SER QB . . 2.810 2.668 2.642 2.685 . 0 0 "[ . 1 . 2]" 1
191 1 43 GLY QA 1 44 CYS H . . 2.520 2.283 2.282 2.283 . 0 0 "[ . 1 . 2]" 1
192 1 44 CYS H 1 44 CYS QB . . 2.840 2.584 2.571 2.590 . 0 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 15
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 477.202
_Distance_constraint_stats_list.Viol_max 0.205
_Distance_constraint_stats_list.Viol_rms 0.0693
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0795
_Distance_constraint_stats_list.Viol_average_violations_only 0.1193
_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 6.193 0.205 2 0 "[ . 1 . 2]"
1 13 CYS 6.579 0.171 4 0 "[ . 1 . 2]"
1 16 CYS 2.616 0.131 15 0 "[ . 1 . 2]"
1 18 CYS 3.842 0.123 10 0 "[ . 1 . 2]"
1 19 CYS 6.193 0.205 2 0 "[ . 1 . 2]"
1 25 CYS 6.579 0.171 4 0 "[ . 1 . 2]"
1 32 CYS 3.842 0.123 10 0 "[ . 1 . 2]"
1 37 CYS 4.630 0.120 10 0 "[ . 1 . 2]"
1 41 CYS 4.630 0.120 10 0 "[ . 1 . 2]"
1 44 CYS 2.616 0.131 15 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 19 CYS SG . . 2.000 1.974 1.971 1.978 . 0 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 19 CYS CB . . 3.000 3.190 3.177 3.205 0.205 2 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 19 CYS SG . . 3.000 3.120 3.115 3.124 0.124 7 0 "[ . 1 . 2]" 2
4 1 13 CYS SG 1 25 CYS SG . . 2.000 2.164 2.158 2.167 0.167 18 0 "[ . 1 . 2]" 2
5 1 13 CYS SG 1 25 CYS CB . . 3.000 2.878 2.875 2.882 . 0 0 "[ . 1 . 2]" 2
6 1 13 CYS CB 1 25 CYS SG . . 3.000 3.165 3.161 3.171 0.171 4 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 44 CYS SG . . 2.000 1.980 1.973 1.987 . 0 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 44 CYS CB . . 3.000 3.006 3.002 3.011 0.011 9 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 44 CYS SG . . 3.000 3.124 3.118 3.131 0.131 15 0 "[ . 1 . 2]" 2
10 1 18 CYS SG 1 32 CYS SG . . 2.000 1.985 1.981 1.989 . 0 0 "[ . 1 . 2]" 2
11 1 18 CYS SG 1 32 CYS CB . . 3.000 3.071 3.066 3.076 0.076 19 0 "[ . 1 . 2]" 2
12 1 18 CYS CB 1 32 CYS SG . . 3.000 3.121 3.118 3.123 0.123 10 0 "[ . 1 . 2]" 2
13 1 37 CYS SG 1 41 CYS SG . . 2.000 1.988 1.985 1.993 . 0 0 "[ . 1 . 2]" 2
14 1 37 CYS SG 1 41 CYS CB . . 3.000 3.116 3.111 3.120 0.120 10 0 "[ . 1 . 2]" 2
15 1 37 CYS CB 1 41 CYS SG . . 3.000 3.116 3.112 3.119 0.119 1 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 60
_Distance_constraint_stats_list.Viol_count 1172
_Distance_constraint_stats_list.Viol_total 8516.915
_Distance_constraint_stats_list.Viol_max 0.818
_Distance_constraint_stats_list.Viol_rms 0.2196
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3549
_Distance_constraint_stats_list.Viol_average_violations_only 0.3633
_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 GLN 47.023 0.800 20 20 [**************-****+]
1 4 CYS 21.423 0.531 2 20 [*+**-***************]
1 5 GLY 48.969 0.714 8 20 [*******+*****-******]
1 8 ALA 25.619 0.502 20 20 [***********-*******+]
1 10 GLY 11.942 0.287 10 0 "[ . 1 . 2]"
1 11 ALA 48.464 0.714 8 20 [*******+***-********]
1 16 CYS 22.234 0.579 7 20 [******+*************]
1 18 CYS 59.987 0.818 2 20 [*+************-*****]
1 19 CYS 88.777 0.792 4 20 [***+***************-]
1 20 GLY 36.734 0.607 17 20 [*********-******+***]
1 21 LYS 16.760 0.413 14 0 "[ . 1 . 2]"
1 23 GLY 21.423 0.531 2 20 [*+**-***************]
1 24 PHE 36.734 0.607 17 20 [*********-******+***]
1 25 CYS 47.023 0.800 20 20 [**************-****+]
1 26 GLY 59.987 0.818 2 20 [*+************-*****]
1 28 GLY 46.778 0.519 1 20 [+************-******]
1 29 ASP 7.349 0.216 16 0 "[ . 1 . 2]"
1 31 TYR 28.623 0.519 1 20 [+************-******]
1 32 CYS 18.155 0.455 17 0 "[ . 1 . 2]"
1 33 GLY 7.349 0.216 16 0 "[ . 1 . 2]"
1 36 SER 16.760 0.413 14 0 "[ . 1 . 2]"
1 38 GLN 35.866 0.792 4 20 [***+***************-]
1 39 SER 52.911 0.686 14 20 [***-*********+******]
1 40 GLN 11.284 0.328 1 0 "[ . 1 . 2]"
1 42 ARG 11.284 0.328 1 0 "[ . 1 . 2]"
1 44 CYS 22.234 0.579 7 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 2 GLN H 1 25 CYS O . . 1.700 2.223 2.222 2.224 0.524 5 20 [****+*********-*****] 3
2 1 2 GLN H 1 25 CYS C . . 2.600 3.395 3.391 3.400 0.800 20 20 [*-*****************+] 3
3 1 2 GLN N 1 25 CYS O . . 2.600 3.189 3.188 3.191 0.591 5 20 [****+**************-] 3
4 1 4 CYS H 1 23 GLY O . . 1.700 2.205 2.204 2.206 0.506 8 20 [****-**+************] 3
5 1 4 CYS H 1 23 GLY C . . 2.600 2.638 2.630 2.649 0.049 18 0 "[ . 1 . 2]" 3
6 1 4 CYS N 1 23 GLY O . . 2.600 3.128 3.123 3.131 0.531 2 20 [*+****************-*] 3
7 1 5 GLY H 1 11 ALA O . . 1.700 2.111 2.020 2.155 0.455 8 0 "[ . 1 . 2]" 3
8 1 5 GLY H 1 11 ALA C . . 2.600 3.268 3.186 3.314 0.714 8 20 [*******+*****-******] 3
9 1 5 GLY N 1 11 ALA O . . 2.600 3.018 2.929 3.058 0.458 8 0 "[ . 1 . 2]" 3
10 1 5 GLY O 1 8 ALA H . . 1.700 1.829 1.828 1.832 0.132 19 0 "[ . 1 . 2]" 3
11 1 5 GLY C 1 8 ALA H . . 2.600 2.682 2.673 2.691 0.091 19 0 "[ . 1 . 2]" 3
12 1 5 GLY O 1 8 ALA N . . 2.600 2.743 2.741 2.747 0.147 10 0 "[ . 1 . 2]" 3
13 1 5 GLY O 1 10 GLY H . . 1.700 1.885 1.878 1.898 0.198 12 0 "[ . 1 . 2]" 3
14 1 5 GLY C 1 10 GLY H . . 2.600 2.878 2.873 2.887 0.287 10 0 "[ . 1 . 2]" 3
15 1 5 GLY O 1 10 GLY N . . 2.600 2.735 2.731 2.744 0.144 12 0 "[ . 1 . 2]" 3
16 1 8 ALA O 1 11 ALA H . . 1.700 2.201 2.200 2.202 0.502 20 20 [***********-*******+] 3
17 1 8 ALA C 1 11 ALA H . . 2.600 2.689 2.676 2.698 0.098 8 0 "[ . 1 . 2]" 3
18 1 8 ALA O 1 11 ALA N . . 2.600 2.936 2.919 2.987 0.387 19 0 "[ . 1 . 2]" 3
19 1 18 CYS H 1 26 GLY O . . 1.700 2.206 2.204 2.208 0.508 7 20 [******+*******-*****] 3
20 1 18 CYS H 1 26 GLY C . . 2.600 3.416 3.412 3.418 0.818 2 20 [*+************-*****] 3
21 1 18 CYS N 1 26 GLY O . . 2.600 3.172 3.170 3.176 0.576 20 20 [*********-*********+] 3
22 1 19 CYS H 1 39 SER O . . 1.700 1.904 1.871 1.932 0.232 7 0 "[ . 1 . 2]" 3
23 1 19 CYS H 1 39 SER C . . 2.600 3.069 3.050 3.081 0.481 7 0 "[ . 1 . 2]" 3
24 1 19 CYS N 1 39 SER O . . 2.600 2.791 2.769 2.810 0.210 7 0 "[ . 1 . 2]" 3
25 1 20 GLY H 1 24 PHE O . . 1.700 1.770 1.765 1.773 0.073 19 0 "[ . 1 . 2]" 3
26 1 20 GLY H 1 24 PHE C . . 2.600 2.657 2.638 2.671 0.071 15 0 "[ . 1 . 2]" 3
27 1 20 GLY N 1 24 PHE O . . 2.600 2.666 2.663 2.669 0.069 20 0 "[ . 1 . 2]" 3
28 1 21 LYS H 1 36 SER O . . 1.700 1.914 1.881 1.975 0.275 14 0 "[ . 1 . 2]" 3
29 1 21 LYS H 1 36 SER C . . 2.600 2.962 2.936 3.013 0.413 14 0 "[ . 1 . 2]" 3
30 1 21 LYS N 1 36 SER O . . 2.600 2.863 2.833 2.916 0.316 13 0 "[ . 1 . 2]" 3
31 1 20 GLY O 1 24 PHE H . . 1.700 2.264 2.263 2.266 0.566 15 20 [*********-****+*****] 3
32 1 20 GLY C 1 24 PHE H . . 2.600 3.075 3.069 3.079 0.479 15 0 "[ . 1 . 2]" 3
33 1 20 GLY O 1 24 PHE N . . 2.600 3.206 3.205 3.207 0.607 17 20 [****************+*-*] 3
34 1 2 GLN O 1 25 CYS H . . 1.700 1.797 1.793 1.803 0.103 20 0 "[ . 1 . 2]" 3
35 1 2 GLN C 1 25 CYS H . . 2.600 2.946 2.944 2.949 0.349 16 0 "[ . 1 . 2]" 3
36 1 2 GLN O 1 25 CYS N . . 2.600 2.601 2.599 2.604 0.004 16 0 "[ . 1 . 2]" 3
37 1 18 CYS O 1 26 GLY H . . 1.700 1.966 1.959 1.978 0.278 20 0 "[ . 1 . 2]" 3
38 1 18 CYS C 1 26 GLY H . . 2.600 3.175 3.169 3.188 0.588 20 20 [******************-+] 3
39 1 18 CYS O 1 26 GLY N . . 2.600 2.865 2.857 2.880 0.280 20 0 "[ . 1 . 2]" 3
40 1 28 GLY O 1 31 TYR H . . 1.700 2.205 2.204 2.206 0.506 9 20 [********+****-******] 3
41 1 28 GLY C 1 31 TYR H . . 2.600 3.007 3.000 3.014 0.414 17 0 "[ . 1 . 2]" 3
42 1 28 GLY O 1 31 TYR N . . 2.600 3.119 3.118 3.119 0.519 1 20 [+*****************-*] 3
43 1 28 GLY O 1 32 CYS H . . 1.700 1.948 1.946 1.951 0.251 9 0 "[ . 1 . 2]" 3
44 1 28 GLY C 1 32 CYS H . . 2.600 3.051 3.048 3.055 0.455 17 0 "[ . 1 . 2]" 3
45 1 28 GLY O 1 32 CYS N . . 2.600 2.809 2.804 2.815 0.215 17 0 "[ . 1 . 2]" 3
46 1 29 ASP O 1 33 GLY H . . 1.700 1.910 1.906 1.916 0.216 16 0 "[ . 1 . 2]" 3
47 1 29 ASP C 1 33 GLY H . . 2.600 2.616 2.601 2.628 0.028 10 0 "[ . 1 . 2]" 3
48 1 29 ASP O 1 33 GLY N . . 2.600 2.742 2.741 2.743 0.143 3 0 "[ . 1 . 2]" 3
49 1 19 CYS O 1 38 GLN H . . 1.700 2.203 2.200 2.207 0.507 7 19 "[******+********** *-]" 3
50 1 19 CYS C 1 38 GLN H . . 2.600 3.371 3.349 3.392 0.792 4 20 [***+**********-*****] 3
51 1 19 CYS O 1 38 GLN N . . 2.600 3.119 3.109 3.128 0.528 7 20 [******+*******-*****] 3
52 1 19 CYS O 1 39 SER H . . 1.700 2.221 2.217 2.225 0.525 17 20 [***-************+***] 3
53 1 19 CYS C 1 39 SER H . . 2.600 3.270 3.261 3.286 0.686 14 20 [***-*********+******] 3
54 1 19 CYS O 1 39 SER N . . 2.600 3.191 3.185 3.197 0.597 16 20 [-**************+****] 3
55 1 40 GLN O 1 42 ARG H . . 1.700 2.012 1.992 2.028 0.328 1 0 "[ . 1 . 2]" 3
56 1 40 GLN C 1 42 ARG H . . 2.600 2.586 2.584 2.588 . 0 0 "[ . 1 . 2]" 3
57 1 40 GLN O 1 42 ARG N . . 2.600 2.852 2.829 2.869 0.269 1 0 "[ . 1 . 2]" 3
58 1 16 CYS O 1 44 CYS H . . 1.700 2.204 2.203 2.206 0.506 16 20 [******-********+****] 3
59 1 16 CYS C 1 44 CYS H . . 2.600 2.630 2.600 2.664 0.064 17 0 "[ . 1 . 2]" 3
60 1 16 CYS O 1 44 CYS N . . 2.600 3.177 3.174 3.179 0.579 7 20 [******+***********-*] 3
stop_
save_