NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652159 |
6vh8   |
30711 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vh8
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 347
_Distance_constraint_stats_list.Viol_count 572
_Distance_constraint_stats_list.Viol_total 401.223
_Distance_constraint_stats_list.Viol_max 0.217
_Distance_constraint_stats_list.Viol_rms 0.0141
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 LEU 1.016 0.160 6 0 "[ . 1 . 2]"
1 2 PRO 2.226 0.160 6 0 "[ . 1 . 2]"
1 3 ARG 1.914 0.217 12 0 "[ . 1 . 2]"
1 4 CYS 0.624 0.217 12 0 "[ . 1 . 2]"
1 5 ASP 0.232 0.094 10 0 "[ . 1 . 2]"
1 6 SER 0.236 0.065 11 0 "[ . 1 . 2]"
1 7 PRO 0.352 0.066 16 0 "[ . 1 . 2]"
1 8 PHE 0.101 0.047 2 0 "[ . 1 . 2]"
1 9 CYS 0.789 0.067 11 0 "[ . 1 . 2]"
1 10 SER 0.805 0.067 11 0 "[ . 1 . 2]"
1 11 LEU 2.512 0.095 1 0 "[ . 1 . 2]"
1 12 PHE 0.893 0.095 1 0 "[ . 1 . 2]"
1 13 ARG 1.141 0.107 6 0 "[ . 1 . 2]"
1 14 ILE 0.846 0.056 20 0 "[ . 1 . 2]"
1 15 GLY 0.366 0.056 20 0 "[ . 1 . 2]"
1 16 LEU 1.441 0.107 6 0 "[ . 1 . 2]"
1 17 CYS 0.838 0.111 2 0 "[ . 1 . 2]"
1 18 GLY 0.036 0.036 15 0 "[ . 1 . 2]"
1 19 ASP 4.763 0.207 7 0 "[ . 1 . 2]"
1 20 LYS 4.219 0.207 7 0 "[ . 1 . 2]"
1 21 CYS 1.398 0.111 2 0 "[ . 1 . 2]"
1 22 THR 0.995 0.070 9 0 "[ . 1 . 2]"
1 23 CYS 0.239 0.057 18 0 "[ . 1 . 2]"
1 24 VAL 0.077 0.043 4 0 "[ . 1 . 2]"
1 25 PRO 0.427 0.040 3 0 "[ . 1 . 2]"
1 26 LEU 0.676 0.069 9 0 "[ . 1 . 2]"
1 28 ILE 0.201 0.044 5 0 "[ . 1 . 2]"
1 29 PHE 0.008 0.008 8 0 "[ . 1 . 2]"
1 30 GLY 0.921 0.069 9 0 "[ . 1 . 2]"
1 31 LEU 0.097 0.037 11 0 "[ . 1 . 2]"
1 32 CYS 0.496 0.070 9 0 "[ . 1 . 2]"
1 33 VAL 0.549 0.056 3 0 "[ . 1 . 2]"
1 34 PRO 0.212 0.030 16 0 "[ . 1 . 2]"
1 35 ASP 1.279 0.114 20 0 "[ . 1 . 2]"
1 36 VAL 0.878 0.114 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LEU HA 1 1 LEU HG 2.960 . 4.120 3.017 2.604 3.822 . 0 0 "[ . 1 . 2]" 1
2 1 1 LEU HA 1 2 PRO HD3 2.575 . 3.350 2.177 1.889 2.675 . 0 0 "[ . 1 . 2]" 1
3 1 1 LEU HA 1 2 PRO HD2 2.575 . 3.350 2.430 2.138 2.991 . 0 0 "[ . 1 . 2]" 1
4 1 2 PRO HB2 1 3 ARG H 2.870 . 3.940 3.287 2.327 3.810 . 0 0 "[ . 1 . 2]" 1
5 1 2 PRO HB3 1 3 ARG H 2.870 . 3.940 3.559 2.847 3.965 0.025 10 0 "[ . 1 . 2]" 1
6 1 2 PRO HA 1 3 ARG H 2.530 . 3.260 2.146 1.995 2.398 . 0 0 "[ . 1 . 2]" 1
7 1 3 ARG HA 1 4 CYS H 2.390 . 2.980 2.468 2.056 3.197 0.217 12 0 "[ . 1 . 2]" 1
8 1 4 CYS H 1 4 CYS HB2 2.890 . 3.980 2.565 2.382 2.732 . 0 0 "[ . 1 . 2]" 1
9 1 4 CYS H 1 4 CYS HB3 2.890 . 3.980 3.645 3.548 3.815 . 0 0 "[ . 1 . 2]" 1
10 1 4 CYS H 1 5 ASP H 3.070 . 4.340 2.241 1.794 2.619 0.006 13 0 "[ . 1 . 2]" 1
11 1 5 ASP H 1 6 SER H 2.550 . 3.300 2.631 2.390 2.779 . 0 0 "[ . 1 . 2]" 1
12 1 4 CYS HB3 1 6 SER H 2.690 . 3.580 3.276 2.810 3.628 0.048 10 0 "[ . 1 . 2]" 1
13 1 6 SER H 1 6 SER HB3 2.860 . 3.920 3.453 2.579 3.895 . 0 0 "[ . 1 . 2]" 1
14 1 6 SER H 1 6 SER HB2 2.860 . 3.920 2.738 2.466 3.607 . 0 0 "[ . 1 . 2]" 1
15 1 4 CYS HA 1 6 SER H 3.440 . 5.080 4.277 3.797 4.598 . 0 0 "[ . 1 . 2]" 1
16 1 7 PRO HD3 1 8 PHE H 2.960 . 4.120 3.843 3.610 4.167 0.047 2 0 "[ . 1 . 2]" 1
17 1 7 PRO HD2 1 8 PHE H 2.680 . 3.560 2.635 2.323 3.158 . 0 0 "[ . 1 . 2]" 1
18 1 8 PHE HA 1 8 PHE QD 2.855 . 3.910 3.373 2.540 3.787 . 0 0 "[ . 1 . 2]" 1
19 1 8 PHE HB3 1 9 CYS H 3.155 . 4.510 3.167 1.939 3.860 . 0 0 "[ . 1 . 2]" 1
20 1 8 PHE HB2 1 9 CYS H 3.155 . 4.510 2.796 2.166 3.948 . 0 0 "[ . 1 . 2]" 1
21 1 15 GLY H 1 15 GLY HA3 2.350 . 2.900 2.293 2.278 2.318 . 0 0 "[ . 1 . 2]" 1
22 1 8 PHE QD 1 9 CYS H 2.910 . 4.020 3.215 2.740 3.915 . 0 0 "[ . 1 . 2]" 1
23 1 9 CYS H 1 30 GLY H 2.605 . 3.410 2.924 2.458 3.435 0.025 5 0 "[ . 1 . 2]" 1
24 1 14 ILE H 1 15 GLY H 2.475 . 3.150 2.159 2.047 2.262 . 0 0 "[ . 1 . 2]" 1
25 1 15 GLY H 1 16 LEU H 2.575 . 3.350 2.636 2.525 2.731 . 0 0 "[ . 1 . 2]" 1
26 1 15 GLY H 1 17 CYS H 3.500 . 5.200 4.473 4.312 4.739 . 0 0 "[ . 1 . 2]" 1
27 1 9 CYS HB2 1 10 SER H 2.860 . 3.920 3.625 2.057 3.982 0.062 20 0 "[ . 1 . 2]" 1
28 1 9 CYS HB3 1 10 SER H 2.860 . 3.920 3.441 2.226 3.650 . 0 0 "[ . 1 . 2]" 1
29 1 10 SER H 1 11 LEU H 3.245 . 4.690 4.349 4.301 4.398 . 0 0 "[ . 1 . 2]" 1
30 1 8 PHE QD 1 30 GLY H 3.650 . 5.500 4.563 3.670 5.519 0.019 14 0 "[ . 1 . 2]" 1
31 1 10 SER H 1 30 GLY H 3.650 . 5.500 4.593 4.006 4.924 . 0 0 "[ . 1 . 2]" 1
32 1 10 SER HA 1 11 LEU H 2.365 . 2.930 2.495 2.388 2.674 . 0 0 "[ . 1 . 2]" 1
33 1 11 LEU H 1 28 ILE MG 2.675 . 3.550 3.332 2.849 3.594 0.044 5 0 "[ . 1 . 2]" 1
34 1 11 LEU H 1 11 LEU MD1 3.015 . 4.230 3.669 3.175 4.020 . 0 0 "[ . 1 . 2]" 1
35 1 11 LEU H 1 11 LEU MD2 3.015 . 4.230 2.766 1.772 3.519 0.028 6 0 "[ . 1 . 2]" 1
36 1 11 LEU H 1 11 LEU HG 2.485 . 3.170 2.609 2.027 3.244 0.074 3 0 "[ . 1 . 2]" 1
37 1 11 LEU H 1 25 PRO HB2 2.940 . 4.080 3.789 3.052 4.095 0.015 10 0 "[ . 1 . 2]" 1
38 1 11 LEU H 1 25 PRO HB3 2.750 . 3.700 2.686 2.405 3.419 . 0 0 "[ . 1 . 2]" 1
39 1 19 ASP H 1 19 ASP HB2 2.415 . 3.030 3.140 3.096 3.180 0.150 2 0 "[ . 1 . 2]" 1
40 1 19 ASP H 1 19 ASP HB3 2.790 . 3.780 3.573 3.445 3.696 . 0 0 "[ . 1 . 2]" 1
41 1 11 LEU H 1 11 LEU HA 2.295 . 2.790 2.815 2.760 2.842 0.052 13 0 "[ . 1 . 2]" 1
42 1 11 LEU H 1 28 ILE HA 3.080 . 4.360 3.556 3.275 3.742 . 0 0 "[ . 1 . 2]" 1
43 1 11 LEU H 1 12 PHE H 2.620 . 3.440 2.538 2.352 2.798 . 0 0 "[ . 1 . 2]" 1
44 1 19 ASP H 1 20 LYS H 2.315 . 2.830 2.957 2.830 3.037 0.207 7 0 "[ . 1 . 2]" 1
45 1 12 PHE H 1 28 ILE MG 3.125 . 4.450 3.797 3.350 4.114 . 0 0 "[ . 1 . 2]" 1
46 1 11 LEU HB3 1 12 PHE H 2.935 . 4.070 4.031 3.491 4.165 0.095 1 0 "[ . 1 . 2]" 1
47 1 11 LEU HB2 1 12 PHE H 2.935 . 4.070 3.813 2.457 4.094 0.024 5 0 "[ . 1 . 2]" 1
48 1 11 LEU HG 1 12 PHE H 3.150 . 4.500 3.066 2.514 4.455 . 0 0 "[ . 1 . 2]" 1
49 1 12 PHE H 1 13 ARG HB2 3.345 . 4.890 4.772 4.328 4.916 0.026 14 0 "[ . 1 . 2]" 1
50 1 12 PHE H 1 12 PHE HB3 2.815 . 3.830 3.647 3.560 3.702 . 0 0 "[ . 1 . 2]" 1
51 1 12 PHE H 1 12 PHE HB2 2.815 . 3.830 2.533 2.416 2.605 . 0 0 "[ . 1 . 2]" 1
52 1 10 SER HA 1 12 PHE H 3.190 . 4.580 4.145 3.985 4.415 . 0 0 "[ . 1 . 2]" 1
53 1 12 PHE H 1 13 ARG H 2.370 . 2.940 2.430 2.251 2.650 . 0 0 "[ . 1 . 2]" 1
54 1 13 ARG H 1 14 ILE MG 2.930 . 4.060 3.828 3.136 4.107 0.047 14 0 "[ . 1 . 2]" 1
55 1 16 LEU MD2 1 17 CYS H 3.050 . 4.300 4.025 3.797 4.171 . 0 0 "[ . 1 . 2]" 1
56 1 13 ARG H 1 13 ARG HG2 3.500 . 5.200 3.705 2.438 4.789 . 0 0 "[ . 1 . 2]" 1
57 1 13 ARG H 1 13 ARG HG3 3.500 . 5.200 4.203 3.825 4.593 . 0 0 "[ . 1 . 2]" 1
58 1 13 ARG H 1 13 ARG HB2 2.595 . 3.390 2.587 2.361 2.863 . 0 0 "[ . 1 . 2]" 1
59 1 13 ARG H 1 13 ARG HB3 2.855 . 3.910 3.716 3.549 3.866 . 0 0 "[ . 1 . 2]" 1
60 1 12 PHE HB3 1 13 ARG H 3.055 . 4.310 3.660 3.116 4.325 0.015 10 0 "[ . 1 . 2]" 1
61 1 12 PHE HB2 1 13 ARG H 3.055 . 4.310 2.608 2.068 3.610 . 0 0 "[ . 1 . 2]" 1
62 1 13 ARG H 1 14 ILE H 2.855 . 3.910 3.734 3.310 3.914 0.004 20 0 "[ . 1 . 2]" 1
63 1 13 ARG HA 1 14 ILE H 2.310 . 2.820 2.195 2.098 2.354 . 0 0 "[ . 1 . 2]" 1
64 1 14 ILE H 1 14 ILE MD 2.925 . 4.050 3.685 3.548 3.751 . 0 0 "[ . 1 . 2]" 1
65 1 14 ILE H 1 14 ILE MG 2.385 . 2.970 2.743 2.509 2.968 . 0 0 "[ . 1 . 2]" 1
66 1 14 ILE H 1 14 ILE HG12 2.435 . 3.070 2.003 1.811 2.078 . 0 0 "[ . 1 . 2]" 1
67 1 14 ILE H 1 14 ILE HG13 2.645 . 3.490 2.879 2.719 3.009 . 0 0 "[ . 1 . 2]" 1
68 1 13 ARG HB2 1 14 ILE H 3.285 . 4.770 4.474 4.390 4.542 . 0 0 "[ . 1 . 2]" 1
69 1 14 ILE H 1 14 ILE HB 2.760 . 3.720 3.691 3.626 3.721 0.001 12 0 "[ . 1 . 2]" 1
70 1 14 ILE HA 1 14 ILE MG 2.485 . 3.170 2.326 2.266 2.371 . 0 0 "[ . 1 . 2]" 1
71 1 14 ILE HA 1 14 ILE MD 3.085 . 4.370 4.205 4.179 4.229 . 0 0 "[ . 1 . 2]" 1
72 1 12 PHE HA 1 14 ILE H 3.435 . 5.070 4.878 4.471 5.110 0.040 1 0 "[ . 1 . 2]" 1
73 1 15 GLY H 1 15 GLY HA2 2.350 . 2.900 2.841 2.809 2.892 . 0 0 "[ . 1 . 2]" 1
74 1 14 ILE MG 1 15 GLY H 3.080 . 4.360 4.197 4.084 4.273 . 0 0 "[ . 1 . 2]" 1
75 1 14 ILE MD 1 15 GLY H 3.195 . 4.590 4.579 4.391 4.646 0.056 20 0 "[ . 1 . 2]" 1
76 1 15 GLY H 1 16 LEU MD2 3.295 . 4.790 3.245 3.053 3.454 . 0 0 "[ . 1 . 2]" 1
77 1 14 ILE HG13 1 15 GLY H 2.770 . 3.740 3.160 2.894 3.261 . 0 0 "[ . 1 . 2]" 1
78 1 14 ILE HG12 1 15 GLY H 2.910 . 4.020 3.452 3.267 3.623 . 0 0 "[ . 1 . 2]" 1
79 1 14 ILE HB 1 15 GLY H 3.025 . 4.250 4.173 4.028 4.233 . 0 0 "[ . 1 . 2]" 1
80 1 9 CYS H 1 16 LEU HG 3.550 . 5.300 4.887 4.170 5.325 0.025 2 0 "[ . 1 . 2]" 1
81 1 15 GLY H 1 16 LEU HB2 3.350 . 4.900 4.818 4.631 4.925 0.025 15 0 "[ . 1 . 2]" 1
82 1 13 ARG HA 1 15 GLY H 2.775 . 3.750 2.994 2.797 3.135 . 0 0 "[ . 1 . 2]" 1
83 1 14 ILE HA 1 16 LEU H 2.840 . 3.880 3.328 3.203 3.523 . 0 0 "[ . 1 . 2]" 1
84 1 12 PHE QD 1 28 ILE MG 2.770 . 3.740 2.718 2.349 3.563 . 0 0 "[ . 1 . 2]" 1
85 1 12 PHE QD 1 28 ILE MD 3.540 . 5.280 4.504 3.572 5.298 0.018 17 0 "[ . 1 . 2]" 1
86 1 16 LEU H 1 16 LEU MD1 2.965 . 4.130 3.613 3.296 3.870 . 0 0 "[ . 1 . 2]" 1
87 1 16 LEU H 1 16 LEU MD2 2.740 . 3.680 2.105 1.861 2.339 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU HG 1 12 PHE QD 3.485 . 5.170 3.817 3.143 5.192 0.022 2 0 "[ . 1 . 2]" 1
89 1 16 LEU H 1 16 LEU HB3 2.695 . 3.590 3.603 3.551 3.643 0.053 6 0 "[ . 1 . 2]" 1
90 1 16 LEU H 1 16 LEU HB2 2.360 . 2.920 2.392 2.292 2.482 . 0 0 "[ . 1 . 2]" 1
91 1 13 ARG HB3 1 16 LEU H 3.095 . 4.390 4.017 3.679 4.287 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE HA 1 12 PHE QD 2.615 . 3.430 2.583 2.271 2.990 . 0 0 "[ . 1 . 2]" 1
93 1 13 ARG HA 1 16 LEU H 3.285 . 4.770 4.789 4.615 4.877 0.107 6 0 "[ . 1 . 2]" 1
94 1 9 CYS HA 1 16 LEU H 3.610 . 5.420 4.579 4.217 5.438 0.018 12 0 "[ . 1 . 2]" 1
95 1 16 LEU H 1 17 CYS H 2.585 . 3.370 2.532 2.388 2.781 . 0 0 "[ . 1 . 2]" 1
96 1 17 CYS H 1 17 CYS HB2 2.700 . 3.600 2.688 2.404 2.966 . 0 0 "[ . 1 . 2]" 1
97 1 17 CYS H 1 17 CYS HB3 2.910 . 4.020 3.737 3.578 3.903 . 0 0 "[ . 1 . 2]" 1
98 1 17 CYS HB3 1 18 GLY H 3.075 . 4.350 3.793 3.052 4.386 0.036 15 0 "[ . 1 . 2]" 1
99 1 14 ILE HA 1 17 CYS H 3.180 . 4.560 3.905 3.270 4.335 . 0 0 "[ . 1 . 2]" 1
100 1 11 LEU H 1 13 ARG H 3.250 . 4.700 4.136 3.778 4.551 . 0 0 "[ . 1 . 2]" 1
101 1 18 GLY H 1 19 ASP H 3.345 . 4.890 3.980 3.114 4.361 . 0 0 "[ . 1 . 2]" 1
102 1 19 ASP H 1 21 CYS H 3.085 . 4.370 3.883 3.379 4.388 0.018 2 0 "[ . 1 . 2]" 1
103 1 20 LYS H 1 20 LYS HG3 2.705 . 3.610 2.739 2.142 3.738 0.128 7 0 "[ . 1 . 2]" 1
104 1 20 LYS H 1 20 LYS HG2 2.705 . 3.610 3.266 2.114 3.703 0.093 2 0 "[ . 1 . 2]" 1
105 1 25 PRO HB3 1 30 GLY H 3.100 . 4.400 4.339 4.036 4.428 0.028 12 0 "[ . 1 . 2]" 1
106 1 20 LYS H 1 20 LYS HB2 2.480 . 3.160 2.581 2.416 2.786 . 0 0 "[ . 1 . 2]" 1
107 1 20 LYS H 1 20 LYS HB3 2.790 . 3.780 3.690 3.603 3.829 0.049 14 0 "[ . 1 . 2]" 1
108 1 19 ASP HB3 1 20 LYS H 3.020 . 4.240 3.007 2.709 3.439 . 0 0 "[ . 1 . 2]" 1
109 1 19 ASP HB2 1 20 LYS H 3.430 . 5.060 4.004 3.822 4.242 . 0 0 "[ . 1 . 2]" 1
110 1 25 PRO HA 1 30 GLY H 2.995 . 4.190 3.481 3.234 3.762 . 0 0 "[ . 1 . 2]" 1
111 1 29 PHE HA 1 30 GLY H 2.375 . 2.950 2.298 2.120 2.413 . 0 0 "[ . 1 . 2]" 1
112 1 10 SER HA 1 30 GLY H 2.675 . 3.550 2.953 2.081 3.499 . 0 0 "[ . 1 . 2]" 1
113 1 30 GLY H 1 31 LEU H 3.170 . 4.540 4.306 4.236 4.393 . 0 0 "[ . 1 . 2]" 1
114 1 20 LYS H 1 21 CYS H 2.410 . 3.020 2.326 2.083 2.664 . 0 0 "[ . 1 . 2]" 1
115 1 20 LYS HB2 1 21 CYS H 2.955 . 4.110 2.749 2.175 3.514 . 0 0 "[ . 1 . 2]" 1
116 1 20 LYS HB3 1 21 CYS H 3.170 . 4.540 3.806 3.375 4.301 . 0 0 "[ . 1 . 2]" 1
117 1 21 CYS H 1 21 CYS HB3 2.940 . 4.080 3.761 3.417 3.883 . 0 0 "[ . 1 . 2]" 1
118 1 17 CYS HB2 1 21 CYS H 3.180 . 4.560 4.501 4.010 4.671 0.111 2 0 "[ . 1 . 2]" 1
119 1 21 CYS H 1 21 CYS HB2 2.955 . 4.110 2.957 2.581 3.842 . 0 0 "[ . 1 . 2]" 1
120 1 21 CYS HA 1 22 THR H 2.420 . 3.040 2.453 2.185 2.668 . 0 0 "[ . 1 . 2]" 1
121 1 22 THR H 1 33 VAL MG1 2.930 . 4.060 3.251 2.584 3.552 . 0 0 "[ . 1 . 2]" 1
122 1 22 THR H 1 22 THR MG 2.900 . 4.000 3.850 3.759 3.917 . 0 0 "[ . 1 . 2]" 1
123 1 21 CYS HB3 1 22 THR H 2.650 . 3.500 2.626 2.037 3.549 0.049 3 0 "[ . 1 . 2]" 1
124 1 17 CYS HB2 1 22 THR H 3.650 . 5.500 4.899 4.367 5.545 0.045 10 0 "[ . 1 . 2]" 1
125 1 17 CYS HB3 1 22 THR H 3.375 . 4.950 4.065 3.438 4.956 0.006 2 0 "[ . 1 . 2]" 1
126 1 21 CYS HB2 1 22 THR H 2.875 . 3.950 3.212 2.107 3.867 . 0 0 "[ . 1 . 2]" 1
127 1 22 THR H 1 22 THR HB 2.535 . 3.270 2.653 2.403 2.790 . 0 0 "[ . 1 . 2]" 1
128 1 22 THR H 1 35 ASP H 3.170 . 4.540 3.780 3.272 4.514 . 0 0 "[ . 1 . 2]" 1
129 1 22 THR H 1 33 VAL H 2.630 . 3.460 3.072 2.860 3.473 0.013 2 0 "[ . 1 . 2]" 1
130 1 22 THR MG 1 23 CYS H 2.875 . 3.950 2.469 2.271 2.866 . 0 0 "[ . 1 . 2]" 1
131 1 23 CYS H 1 23 CYS HB3 2.965 . 4.130 3.124 2.896 3.583 . 0 0 "[ . 1 . 2]" 1
132 1 23 CYS H 1 23 CYS HB2 2.965 . 4.130 3.516 2.327 3.804 . 0 0 "[ . 1 . 2]" 1
133 1 22 THR HA 1 23 CYS H 2.560 . 3.320 2.304 2.152 2.413 . 0 0 "[ . 1 . 2]" 1
134 1 23 CYS HA 1 24 VAL H 2.370 . 2.940 2.139 2.060 2.256 . 0 0 "[ . 1 . 2]" 1
135 1 24 VAL H 1 24 VAL HB 2.525 . 3.250 2.760 2.501 3.179 . 0 0 "[ . 1 . 2]" 1
136 1 23 CYS HB3 1 24 VAL H 3.390 . 4.980 3.807 3.238 4.099 . 0 0 "[ . 1 . 2]" 1
137 1 24 VAL H 1 32 CYS HA 3.105 . 4.410 3.565 3.152 3.934 . 0 0 "[ . 1 . 2]" 1
138 1 24 VAL H 1 31 LEU H 3.000 . 4.200 3.373 2.559 3.828 . 0 0 "[ . 1 . 2]" 1
139 1 26 LEU H 1 26 LEU MD2 3.270 . 4.740 2.558 1.833 4.266 . 0 0 "[ . 1 . 2]" 1
140 1 26 LEU H 1 26 LEU MD1 3.270 . 4.740 3.929 2.583 4.485 . 0 0 "[ . 1 . 2]" 1
141 1 25 PRO HA 1 26 LEU H 2.510 . 3.220 2.157 2.039 2.224 . 0 0 "[ . 1 . 2]" 1
142 1 28 ILE HA 1 28 ILE HG12 2.935 . 4.070 2.784 2.486 3.182 . 0 0 "[ . 1 . 2]" 1
143 1 28 ILE H 1 28 ILE MG 3.000 . 4.200 3.845 3.800 3.887 . 0 0 "[ . 1 . 2]" 1
144 1 28 ILE H 1 28 ILE MD 3.050 . 4.300 3.768 3.373 4.074 . 0 0 "[ . 1 . 2]" 1
145 1 28 ILE H 1 28 ILE HG13 2.925 . 4.050 3.191 2.475 4.056 0.006 18 0 "[ . 1 . 2]" 1
146 1 28 ILE H 1 28 ILE HG12 2.925 . 4.050 3.336 2.466 3.983 . 0 0 "[ . 1 . 2]" 1
147 1 28 ILE H 1 28 ILE HB 2.500 . 3.200 2.603 2.524 2.685 . 0 0 "[ . 1 . 2]" 1
148 1 28 ILE H 1 29 PHE H 2.450 . 3.100 2.265 2.113 2.406 . 0 0 "[ . 1 . 2]" 1
149 1 35 ASP H 1 36 VAL H 2.850 . 3.900 2.233 1.941 2.836 . 0 0 "[ . 1 . 2]" 1
150 1 29 PHE H 1 29 PHE HB2 2.870 . 3.940 2.776 2.411 3.703 . 0 0 "[ . 1 . 2]" 1
151 1 29 PHE H 1 29 PHE HB3 2.870 . 3.940 3.306 2.394 3.681 . 0 0 "[ . 1 . 2]" 1
152 1 28 ILE MG 1 29 PHE H 2.880 . 3.960 3.264 3.052 3.507 . 0 0 "[ . 1 . 2]" 1
153 1 28 ILE HB 1 29 PHE H 2.470 . 3.140 2.381 2.178 2.661 . 0 0 "[ . 1 . 2]" 1
154 1 26 LEU H 1 30 GLY HA3 3.005 . 4.210 3.267 2.797 4.048 . 0 0 "[ . 1 . 2]" 1
155 1 26 LEU H 1 30 GLY HA2 2.750 . 3.700 2.926 2.336 3.294 . 0 0 "[ . 1 . 2]" 1
156 1 31 LEU HB2 1 32 CYS H 3.015 . 4.230 3.289 2.325 4.104 . 0 0 "[ . 1 . 2]" 1
157 1 31 LEU HB3 1 32 CYS H 3.015 . 4.230 3.118 2.325 3.996 . 0 0 "[ . 1 . 2]" 1
158 1 31 LEU HA 1 32 CYS H 2.445 . 3.090 2.311 2.142 2.498 . 0 0 "[ . 1 . 2]" 1
159 1 33 VAL H 1 33 VAL MG1 2.475 . 3.150 2.173 2.032 2.432 . 0 0 "[ . 1 . 2]" 1
160 1 33 VAL H 1 33 VAL MG2 2.970 . 4.140 3.885 3.815 3.952 . 0 0 "[ . 1 . 2]" 1
161 1 22 THR MG 1 33 VAL H 3.350 . 4.900 4.799 4.459 4.937 0.037 16 0 "[ . 1 . 2]" 1
162 1 33 VAL H 1 33 VAL HB 2.600 . 3.400 3.100 2.823 3.356 . 0 0 "[ . 1 . 2]" 1
163 1 21 CYS HB3 1 33 VAL H 3.205 . 4.610 3.639 2.825 4.666 0.056 3 0 "[ . 1 . 2]" 1
164 1 21 CYS HB2 1 33 VAL H 3.285 . 4.770 4.325 3.080 4.813 0.043 16 0 "[ . 1 . 2]" 1
165 1 22 THR HB 1 33 VAL H 3.165 . 4.530 4.293 3.861 4.515 . 0 0 "[ . 1 . 2]" 1
166 1 23 CYS HA 1 33 VAL H 3.050 . 4.300 2.924 2.568 3.470 . 0 0 "[ . 1 . 2]" 1
167 1 32 CYS HA 1 33 VAL H 2.375 . 2.950 2.166 2.097 2.254 . 0 0 "[ . 1 . 2]" 1
168 1 24 VAL H 1 33 VAL H 3.535 . 5.270 4.269 3.775 4.969 . 0 0 "[ . 1 . 2]" 1
169 1 33 VAL HA 1 34 PRO HD3 2.375 . 2.950 2.435 2.047 2.648 . 0 0 "[ . 1 . 2]" 1
170 1 33 VAL HA 1 34 PRO HD2 2.375 . 2.950 2.118 2.023 2.316 . 0 0 "[ . 1 . 2]" 1
171 1 34 PRO HA 1 35 ASP H 2.270 . 2.740 2.133 2.055 2.236 . 0 0 "[ . 1 . 2]" 1
172 1 34 PRO HB3 1 35 ASP H 2.980 . 4.160 3.975 3.586 4.172 0.012 19 0 "[ . 1 . 2]" 1
173 1 34 PRO HG2 1 35 ASP H 3.415 . 5.030 5.012 4.831 5.060 0.030 16 0 "[ . 1 . 2]" 1
174 1 34 PRO HB2 1 35 ASP H 2.980 . 4.160 3.586 3.099 3.790 . 0 0 "[ . 1 . 2]" 1
175 1 21 CYS HB3 1 35 ASP H 3.190 . 4.580 4.021 3.137 4.591 0.011 2 0 "[ . 1 . 2]" 1
176 1 35 ASP H 1 35 ASP HB2 2.720 . 3.640 2.746 2.412 3.571 . 0 0 "[ . 1 . 2]" 1
177 1 35 ASP H 1 35 ASP HB3 2.720 . 3.640 2.915 2.471 3.638 . 0 0 "[ . 1 . 2]" 1
178 1 21 CYS HA 1 35 ASP H 2.660 . 3.520 2.494 1.771 3.313 0.029 5 0 "[ . 1 . 2]" 1
179 1 36 VAL H 1 36 VAL MG1 3.115 . 4.430 2.936 1.921 3.822 . 0 0 "[ . 1 . 2]" 1
180 1 36 VAL H 1 36 VAL MG2 3.115 . 4.430 2.578 1.911 3.916 . 0 0 "[ . 1 . 2]" 1
181 1 36 VAL H 1 36 VAL HB 2.850 . 3.900 3.234 2.492 3.806 . 0 0 "[ . 1 . 2]" 1
182 1 35 ASP HB3 1 36 VAL H 3.020 . 4.240 3.079 2.216 4.249 0.009 9 0 "[ . 1 . 2]" 1
183 1 35 ASP HB2 1 36 VAL H 3.020 . 4.240 3.501 2.164 4.146 . 0 0 "[ . 1 . 2]" 1
184 1 30 GLY HA2 1 31 LEU H 2.400 . 3.000 2.432 2.074 2.689 . 0 0 "[ . 1 . 2]" 1
185 1 6 SER HA 1 7 PRO HD2 2.445 . 3.090 2.167 2.049 2.369 . 0 0 "[ . 1 . 2]" 1
186 1 22 THR MG 1 24 VAL H 3.330 . 4.860 4.618 4.147 4.903 0.043 4 0 "[ . 1 . 2]" 1
187 1 3 ARG H 1 3 ARG HB3 2.905 . 4.010 3.666 3.537 3.785 . 0 0 "[ . 1 . 2]" 1
188 1 3 ARG H 1 3 ARG HB2 2.905 . 4.010 2.536 2.316 2.754 . 0 0 "[ . 1 . 2]" 1
189 1 3 ARG H 1 3 ARG HD2 3.650 . 5.500 4.796 3.469 5.357 . 0 0 "[ . 1 . 2]" 1
190 1 3 ARG H 1 3 ARG HD3 3.650 . 5.500 4.748 4.012 5.386 . 0 0 "[ . 1 . 2]" 1
191 1 22 THR H 1 34 PRO HA 2.985 . 4.170 3.689 3.091 4.030 . 0 0 "[ . 1 . 2]" 1
192 1 22 THR H 1 23 CYS H 3.380 . 4.960 4.336 4.113 4.491 . 0 0 "[ . 1 . 2]" 1
193 1 8 PHE HA 1 30 GLY H 3.650 . 5.500 4.853 3.999 5.514 0.014 12 0 "[ . 1 . 2]" 1
194 1 24 VAL H 1 30 GLY HA3 3.295 . 4.790 3.905 3.617 4.413 . 0 0 "[ . 1 . 2]" 1
195 1 23 CYS HB2 1 24 VAL H 3.390 . 4.980 3.038 2.482 4.305 . 0 0 "[ . 1 . 2]" 1
196 1 33 VAL MG2 1 35 ASP H 3.410 . 5.020 4.726 4.242 5.032 0.012 3 0 "[ . 1 . 2]" 1
197 1 35 ASP H 1 36 VAL MG1 3.650 . 5.500 4.506 3.226 5.599 0.099 10 0 "[ . 1 . 2]" 1
198 1 35 ASP H 1 36 VAL MG2 3.650 . 5.500 4.097 3.122 5.614 0.114 20 0 "[ . 1 . 2]" 1
199 1 28 ILE MD 1 29 PHE H 3.255 . 4.710 4.491 4.274 4.641 . 0 0 "[ . 1 . 2]" 1
200 1 34 PRO HA 1 36 VAL H 3.215 . 4.630 3.746 3.308 4.176 . 0 0 "[ . 1 . 2]" 1
201 1 4 CYS HB2 1 6 SER H 2.690 . 3.580 2.707 2.386 2.999 . 0 0 "[ . 1 . 2]" 1
202 1 6 SER H 1 7 PRO HD2 3.375 . 4.950 4.823 4.705 5.015 0.065 11 0 "[ . 1 . 2]" 1
203 1 9 CYS HA 1 10 SER H 2.550 . 3.300 2.548 2.319 2.834 . 0 0 "[ . 1 . 2]" 1
204 1 23 CYS HA 1 32 CYS HA 2.830 . 3.860 2.104 1.873 2.885 . 0 0 "[ . 1 . 2]" 1
205 1 21 CYS HB3 1 34 PRO HA 3.070 . 4.340 2.725 2.198 3.389 . 0 0 "[ . 1 . 2]" 1
206 1 17 CYS HB3 1 21 CYS HA 3.330 . 4.860 4.389 4.037 4.688 . 0 0 "[ . 1 . 2]" 1
207 1 6 SER HA 1 7 PRO HD3 2.365 . 2.930 2.352 2.087 2.573 . 0 0 "[ . 1 . 2]" 1
208 1 9 CYS HA 1 16 LEU HB2 3.015 . 4.230 3.024 2.496 4.034 . 0 0 "[ . 1 . 2]" 1
209 1 26 LEU HA 1 26 LEU HG 2.810 . 3.820 3.786 3.630 3.846 0.026 13 0 "[ . 1 . 2]" 1
210 1 25 PRO HB3 1 26 LEU HA 3.650 . 5.500 5.225 4.974 5.515 0.015 19 0 "[ . 1 . 2]" 1
211 1 3 ARG HB2 1 4 CYS HA 3.570 . 5.340 4.815 4.375 5.172 . 0 0 "[ . 1 . 2]" 1
212 1 25 PRO HB2 1 26 LEU HA 3.230 . 4.660 4.157 4.001 4.258 . 0 0 "[ . 1 . 2]" 1
213 1 3 ARG HB3 1 4 CYS HA 3.570 . 5.340 4.713 4.458 5.140 . 0 0 "[ . 1 . 2]" 1
214 1 33 VAL HA 1 33 VAL MG2 2.530 . 3.260 2.424 2.372 2.449 . 0 0 "[ . 1 . 2]" 1
215 1 33 VAL HA 1 33 VAL MG1 2.535 . 3.270 3.246 3.236 3.255 . 0 0 "[ . 1 . 2]" 1
216 1 9 CYS HA 1 16 LEU MD1 3.245 . 4.690 4.369 3.827 4.725 0.035 10 0 "[ . 1 . 2]" 1
217 1 23 CYS HA 1 33 VAL MG1 3.425 . 5.050 3.379 3.096 4.324 . 0 0 "[ . 1 . 2]" 1
218 1 25 PRO HA 1 30 GLY HA2 2.645 . 3.490 2.931 1.894 3.502 0.012 18 0 "[ . 1 . 2]" 1
219 1 17 CYS HB3 1 22 THR HA 2.990 . 4.180 3.549 3.037 4.216 0.036 2 0 "[ . 1 . 2]" 1
220 1 17 CYS HB2 1 22 THR HA 2.995 . 4.190 3.345 2.661 4.193 0.003 10 0 "[ . 1 . 2]" 1
221 1 21 CYS HB2 1 22 THR HA 3.165 . 4.530 4.474 4.273 4.578 0.048 2 0 "[ . 1 . 2]" 1
222 1 13 ARG HA 1 13 ARG HD2 2.950 . 4.100 3.045 2.102 4.142 0.042 14 0 "[ . 1 . 2]" 1
223 1 13 ARG HA 1 13 ARG HD3 2.950 . 4.100 3.186 1.932 4.134 0.034 12 0 "[ . 1 . 2]" 1
224 1 26 LEU HG 1 30 GLY HA2 3.065 . 4.330 3.966 2.502 4.367 0.037 17 0 "[ . 1 . 2]" 1
225 1 30 GLY HA2 1 31 LEU HG 3.230 . 4.660 3.805 3.498 4.198 . 0 0 "[ . 1 . 2]" 1
226 1 20 LYS HA 1 20 LYS HD2 3.170 . 4.540 4.209 2.913 4.618 0.078 13 0 "[ . 1 . 2]" 1
227 1 20 LYS HA 1 20 LYS HD3 3.170 . 4.540 3.789 2.084 4.627 0.087 5 0 "[ . 1 . 2]" 1
228 1 2 PRO HA 1 3 ARG HB2 3.650 . 5.500 4.510 4.304 4.802 . 0 0 "[ . 1 . 2]" 1
229 1 2 PRO HA 1 3 ARG HB3 3.650 . 5.500 5.566 5.524 5.611 0.111 7 0 "[ . 1 . 2]" 1
230 1 22 THR HA 1 22 THR MG 2.525 . 3.250 2.391 2.313 2.474 . 0 0 "[ . 1 . 2]" 1
231 1 13 ARG HA 1 16 LEU MD2 3.055 . 4.310 3.734 3.339 3.989 . 0 0 "[ . 1 . 2]" 1
232 1 13 ARG HA 1 14 ILE MG 3.115 . 4.430 4.222 3.973 4.393 . 0 0 "[ . 1 . 2]" 1
233 1 26 LEU MD1 1 30 GLY HA2 3.455 . 5.110 4.288 2.544 5.179 0.069 9 0 "[ . 1 . 2]" 1
234 1 33 VAL MG1 1 35 ASP HA 3.140 . 4.480 4.128 3.588 4.520 0.040 16 0 "[ . 1 . 2]" 1
235 1 33 VAL MG2 1 35 ASP HA 3.130 . 4.460 4.039 3.417 4.474 0.014 5 0 "[ . 1 . 2]" 1
236 1 26 LEU MD2 1 30 GLY HA2 3.455 . 5.110 2.742 1.948 4.914 . 0 0 "[ . 1 . 2]" 1
237 1 12 PHE HA 1 14 ILE MG 3.240 . 4.680 4.393 3.806 4.695 0.015 1 0 "[ . 1 . 2]" 1
238 1 25 PRO HA 1 30 GLY HA3 2.395 . 2.990 2.123 1.870 2.419 . 0 0 "[ . 1 . 2]" 1
239 1 3 ARG HA 1 3 ARG HD2 3.610 . 5.420 3.885 1.955 4.903 . 0 0 "[ . 1 . 2]" 1
240 1 3 ARG HA 1 3 ARG HD3 3.610 . 5.420 4.281 1.967 4.992 . 0 0 "[ . 1 . 2]" 1
241 1 25 PRO HB3 1 28 ILE HA 2.980 . 4.160 3.677 3.181 4.066 . 0 0 "[ . 1 . 2]" 1
242 1 16 LEU HA 1 16 LEU HG 2.955 . 4.110 3.760 3.712 3.791 . 0 0 "[ . 1 . 2]" 1
243 1 3 ARG HA 1 3 ARG HG2 2.860 . 3.920 2.740 2.495 3.406 . 0 0 "[ . 1 . 2]" 1
244 1 3 ARG HA 1 3 ARG HG3 2.860 . 3.920 3.336 2.871 3.828 . 0 0 "[ . 1 . 2]" 1
245 1 28 ILE HA 1 28 ILE MD 2.845 . 3.890 3.148 2.045 3.883 . 0 0 "[ . 1 . 2]" 1
246 1 28 ILE HA 1 28 ILE MG 2.545 . 3.290 2.417 2.346 2.480 . 0 0 "[ . 1 . 2]" 1
247 1 28 ILE HA 1 28 ILE HG13 2.935 . 4.070 3.333 3.010 3.791 . 0 0 "[ . 1 . 2]" 1
248 1 16 LEU HA 1 16 LEU MD1 2.425 . 3.050 2.064 1.999 2.125 . 0 0 "[ . 1 . 2]" 1
249 1 11 LEU HA 1 11 LEU HG 2.980 . 4.160 3.654 3.021 3.813 . 0 0 "[ . 1 . 2]" 1
250 1 11 LEU HA 1 14 ILE HG12 3.560 . 5.320 5.234 4.743 5.342 0.022 7 0 "[ . 1 . 2]" 1
251 1 7 PRO HD2 1 16 LEU HB3 3.215 . 4.630 4.064 2.612 4.696 0.066 16 0 "[ . 1 . 2]" 1
252 1 25 PRO HA 1 26 LEU HB3 3.295 . 4.790 4.700 4.538 4.830 0.040 3 0 "[ . 1 . 2]" 1
253 1 11 LEU HA 1 11 LEU MD2 3.030 . 4.260 3.627 2.039 4.122 . 0 0 "[ . 1 . 2]" 1
254 1 11 LEU HA 1 14 ILE MD 3.255 . 4.710 4.638 4.170 4.759 0.049 19 0 "[ . 1 . 2]" 1
255 1 11 LEU HA 1 11 LEU MD1 3.030 . 4.260 3.875 3.654 4.126 . 0 0 "[ . 1 . 2]" 1
256 1 1 LEU HA 1 1 LEU QD 2.510 . 3.220 2.548 2.014 3.346 0.126 14 0 "[ . 1 . 2]" 1
257 1 1 LEU HA 1 2 PRO QD 2.265 . 2.730 1.977 1.830 2.192 . 0 0 "[ . 1 . 2]" 1
258 1 1 LEU QB 1 2 PRO QD 2.555 . 3.310 2.658 2.086 3.408 0.098 16 0 "[ . 1 . 2]" 1
259 1 1 LEU HG 1 2 PRO QD 3.015 . 4.230 3.814 2.178 4.390 0.160 6 0 "[ . 1 . 2]" 1
260 1 2 PRO HA 1 3 ARG QG 3.150 . 4.500 3.640 3.336 4.136 . 0 0 "[ . 1 . 2]" 1
261 1 2 PRO QG 1 3 ARG H 3.215 . 4.630 4.488 3.915 4.655 0.025 17 0 "[ . 1 . 2]" 1
262 1 3 ARG H 1 3 ARG QB 2.650 . 3.500 2.492 2.287 2.690 . 0 0 "[ . 1 . 2]" 1
263 1 3 ARG HA 1 3 ARG QG 2.560 . 3.320 2.616 2.394 3.185 . 0 0 "[ . 1 . 2]" 1
264 1 3 ARG HA 1 3 ARG QD 3.240 . 4.680 3.495 1.935 4.264 . 0 0 "[ . 1 . 2]" 1
265 1 3 ARG QB 1 4 CYS H 2.975 . 4.150 2.899 1.997 3.772 . 0 0 "[ . 1 . 2]" 1
266 1 3 ARG QB 1 4 CYS HA 3.160 . 4.520 4.236 4.043 4.528 0.008 11 0 "[ . 1 . 2]" 1
267 1 4 CYS H 1 4 CYS QB 2.460 . 3.120 2.516 2.350 2.675 . 0 0 "[ . 1 . 2]" 1
268 1 4 CYS QB 1 5 ASP H 2.685 . 3.570 2.614 1.957 3.366 . 0 0 "[ . 1 . 2]" 1
269 1 5 ASP H 1 5 ASP QB 2.545 . 3.290 3.199 2.938 3.384 0.094 10 0 "[ . 1 . 2]" 1
270 1 5 ASP QB 1 6 SER H 3.110 . 4.420 3.707 3.413 3.849 . 0 0 "[ . 1 . 2]" 1
271 1 6 SER H 1 6 SER QB 2.615 . 3.430 2.564 2.424 2.810 . 0 0 "[ . 1 . 2]" 1
272 1 6 SER QB 1 7 PRO QG 3.420 . 5.040 4.554 3.897 5.056 0.016 12 0 "[ . 1 . 2]" 1
273 1 6 SER QB 1 16 LEU HB2 3.265 . 4.730 3.536 2.924 4.663 . 0 0 "[ . 1 . 2]" 1
274 1 6 SER QB 1 16 LEU HB3 2.890 . 3.980 2.335 1.987 3.328 . 0 0 "[ . 1 . 2]" 1
275 1 6 SER QB 1 16 LEU HG 3.570 . 5.340 3.799 2.929 5.249 . 0 0 "[ . 1 . 2]" 1
276 1 7 PRO QG 1 8 PHE H 2.790 . 3.780 2.489 1.997 3.340 . 0 0 "[ . 1 . 2]" 1
277 1 8 PHE H 1 8 PHE QB 2.690 . 3.580 3.036 2.532 3.333 . 0 0 "[ . 1 . 2]" 1
278 1 8 PHE QB 1 9 CYS H 2.790 . 3.780 2.290 1.925 2.786 . 0 0 "[ . 1 . 2]" 1
279 1 8 PHE QB 1 30 GLY H 3.450 . 5.100 4.069 2.787 4.851 . 0 0 "[ . 1 . 2]" 1
280 1 9 CYS QB 1 10 SER H 2.530 . 3.260 3.034 2.044 3.327 0.067 11 0 "[ . 1 . 2]" 1
281 1 9 CYS QB 1 14 ILE HA 3.335 . 4.870 3.920 2.175 4.441 . 0 0 "[ . 1 . 2]" 1
282 1 9 CYS QB 1 16 LEU HB2 3.270 . 4.740 2.776 1.902 3.582 . 0 0 "[ . 1 . 2]" 1
283 1 9 CYS QB 1 30 GLY H 3.300 . 4.800 3.882 3.322 4.553 . 0 0 "[ . 1 . 2]" 1
284 1 9 CYS QB 1 30 GLY HA3 3.570 . 5.340 4.326 3.371 4.996 . 0 0 "[ . 1 . 2]" 1
285 1 10 SER H 1 10 SER QB 2.750 . 3.700 2.963 2.783 3.255 . 0 0 "[ . 1 . 2]" 1
286 1 10 SER QB 1 11 LEU H 2.410 . 3.020 2.411 2.222 2.559 . 0 0 "[ . 1 . 2]" 1
287 1 10 SER QB 1 11 LEU QB 3.240 . 4.680 4.422 3.730 4.639 . 0 0 "[ . 1 . 2]" 1
288 1 10 SER QB 1 12 PHE H 2.810 . 3.820 2.526 2.332 2.900 . 0 0 "[ . 1 . 2]" 1
289 1 10 SER QB 1 12 PHE QD 2.830 . 3.860 3.113 2.530 3.869 0.009 8 0 "[ . 1 . 2]" 1
290 1 10 SER QB 1 13 ARG H 3.130 . 4.460 2.500 1.800 3.250 . 0 0 "[ . 1 . 2]" 1
291 1 10 SER QB 1 13 ARG HB2 2.855 . 3.910 3.057 2.116 3.969 0.059 19 0 "[ . 1 . 2]" 1
292 1 10 SER QB 1 30 GLY H 3.395 . 4.990 4.325 3.487 5.005 0.015 4 0 "[ . 1 . 2]" 1
293 1 11 LEU H 1 11 LEU QB 2.300 . 2.800 2.571 2.432 2.663 . 0 0 "[ . 1 . 2]" 1
294 1 11 LEU H 1 11 LEU QD 2.725 . 3.650 2.542 1.770 3.174 0.030 6 0 "[ . 1 . 2]" 1
295 1 11 LEU H 1 12 PHE QB 3.445 . 5.090 4.665 4.386 4.912 . 0 0 "[ . 1 . 2]" 1
296 1 11 LEU HA 1 11 LEU QD 2.620 . 3.440 3.224 2.032 3.443 0.003 4 0 "[ . 1 . 2]" 1
297 1 11 LEU HA 1 25 PRO QG 3.080 . 4.360 2.789 2.368 4.251 . 0 0 "[ . 1 . 2]" 1
298 1 11 LEU QB 1 12 PHE QD 3.420 . 5.040 4.611 3.075 5.070 0.030 1 0 "[ . 1 . 2]" 1
299 1 11 LEU QB 1 28 ILE HA 3.275 . 4.750 3.889 3.386 4.609 . 0 0 "[ . 1 . 2]" 1
300 1 11 LEU QD 1 12 PHE H 3.280 . 4.760 2.773 2.226 4.204 . 0 0 "[ . 1 . 2]" 1
301 1 11 LEU QD 1 12 PHE QD 3.145 . 4.490 3.169 2.843 4.370 . 0 0 "[ . 1 . 2]" 1
302 1 12 PHE H 1 12 PHE QB 2.455 . 3.110 2.488 2.379 2.550 . 0 0 "[ . 1 . 2]" 1
303 1 12 PHE QB 1 13 ARG H 2.700 . 3.600 2.549 2.040 3.439 . 0 0 "[ . 1 . 2]" 1
304 1 12 PHE QB 1 13 ARG HA 3.295 . 4.790 4.088 3.888 4.425 . 0 0 "[ . 1 . 2]" 1
305 1 13 ARG H 1 13 ARG QG 3.065 . 4.330 3.362 2.412 4.064 . 0 0 "[ . 1 . 2]" 1
306 1 13 ARG HA 1 13 ARG QG 2.740 . 3.680 2.751 2.398 3.179 . 0 0 "[ . 1 . 2]" 1
307 1 13 ARG HA 1 13 ARG QD 2.680 . 3.560 2.512 1.908 3.180 . 0 0 "[ . 1 . 2]" 1
308 1 14 ILE H 1 15 GLY QA 3.065 . 4.330 3.975 3.831 4.061 . 0 0 "[ . 1 . 2]" 1
309 1 14 ILE HG13 1 15 GLY QA 3.275 . 4.750 3.402 3.243 3.544 . 0 0 "[ . 1 . 2]" 1
310 1 15 GLY QA 1 17 CYS H 3.235 . 4.670 3.607 3.173 4.080 . 0 0 "[ . 1 . 2]" 1
311 1 18 GLY QA 1 19 ASP H 2.320 . 2.840 2.234 2.024 2.720 . 0 0 "[ . 1 . 2]" 1
312 1 18 GLY QA 1 19 ASP HB3 3.195 . 4.590 3.964 3.814 4.162 . 0 0 "[ . 1 . 2]" 1
313 1 20 LYS H 1 20 LYS QG 2.435 . 3.070 2.366 2.101 2.609 . 0 0 "[ . 1 . 2]" 1
314 1 20 LYS HA 1 20 LYS QD 2.890 . 3.980 3.493 2.047 4.075 0.095 13 0 "[ . 1 . 2]" 1
315 1 22 THR H 1 32 CYS QB 3.570 . 5.340 5.113 3.634 5.410 0.070 9 0 "[ . 1 . 2]" 1
316 1 22 THR HA 1 23 CYS QB 3.210 . 4.620 4.400 4.305 4.502 . 0 0 "[ . 1 . 2]" 1
317 1 23 CYS H 1 23 CYS QB 2.645 . 3.490 2.827 2.299 3.029 . 0 0 "[ . 1 . 2]" 1
318 1 23 CYS HA 1 24 VAL QG 3.215 . 4.630 3.436 3.276 3.637 . 0 0 "[ . 1 . 2]" 1
319 1 23 CYS QB 1 24 VAL H 3.060 . 4.320 2.826 2.450 3.268 . 0 0 "[ . 1 . 2]" 1
320 1 23 CYS QB 1 30 GLY H 3.275 . 4.750 4.499 3.918 4.807 0.057 18 0 "[ . 1 . 2]" 1
321 1 23 CYS QB 1 30 GLY HA2 3.570 . 5.340 5.028 4.204 5.377 0.037 15 0 "[ . 1 . 2]" 1
322 1 23 CYS QB 1 30 GLY HA3 3.135 . 4.470 3.669 2.838 4.073 . 0 0 "[ . 1 . 2]" 1
323 1 24 VAL H 1 24 VAL QG 2.445 . 3.090 2.309 1.973 2.594 . 0 0 "[ . 1 . 2]" 1
324 1 24 VAL H 1 25 PRO QD 3.105 . 4.410 3.871 3.663 4.142 . 0 0 "[ . 1 . 2]" 1
325 1 24 VAL H 1 31 LEU QB 3.555 . 5.310 4.443 3.604 5.133 . 0 0 "[ . 1 . 2]" 1
326 1 25 PRO QG 1 30 GLY HA3 3.575 . 5.350 4.369 3.375 5.302 . 0 0 "[ . 1 . 2]" 1
327 1 26 LEU HA 1 26 LEU QD 2.820 . 3.840 3.397 3.355 3.474 . 0 0 "[ . 1 . 2]" 1
328 1 26 LEU QD 1 30 GLY HA2 2.935 . 4.070 2.369 1.946 3.452 . 0 0 "[ . 1 . 2]" 1
329 1 28 ILE H 1 28 ILE QG 2.670 . 3.540 2.598 2.439 2.786 . 0 0 "[ . 1 . 2]" 1
330 1 28 ILE HA 1 28 ILE QG 2.570 . 3.340 2.651 2.375 3.024 . 0 0 "[ . 1 . 2]" 1
331 1 29 PHE H 1 29 PHE QB 2.520 . 3.240 2.477 2.194 2.847 . 0 0 "[ . 1 . 2]" 1
332 1 29 PHE QB 1 30 GLY H 2.735 . 3.670 2.803 2.407 3.678 0.008 8 0 "[ . 1 . 2]" 1
333 1 29 PHE QB 1 30 GLY HA2 3.220 . 4.640 4.090 3.818 4.531 . 0 0 "[ . 1 . 2]" 1
334 1 30 GLY HA2 1 31 LEU QD 3.130 . 4.460 4.150 3.754 4.497 0.037 11 0 "[ . 1 . 2]" 1
335 1 31 LEU H 1 31 LEU QB 2.705 . 3.610 2.626 2.402 2.992 . 0 0 "[ . 1 . 2]" 1
336 1 31 LEU QB 1 32 CYS H 2.730 . 3.660 2.601 2.297 3.127 . 0 0 "[ . 1 . 2]" 1
337 1 31 LEU QD 1 32 CYS H 2.710 . 3.620 3.412 3.135 3.634 0.014 9 0 "[ . 1 . 2]" 1
338 1 32 CYS H 1 32 CYS QB 2.500 . 3.200 2.373 2.307 2.519 . 0 0 "[ . 1 . 2]" 1
339 1 32 CYS QB 1 33 VAL H 2.930 . 4.060 3.634 2.962 3.869 . 0 0 "[ . 1 . 2]" 1
340 1 33 VAL H 1 34 PRO QD 3.330 . 4.860 4.235 4.002 4.376 . 0 0 "[ . 1 . 2]" 1
341 1 33 VAL HA 1 34 PRO QD 2.180 . 2.560 1.983 1.915 2.063 . 0 0 "[ . 1 . 2]" 1
342 1 34 PRO QB 1 35 ASP H 2.650 . 3.500 3.336 2.925 3.516 0.016 9 0 "[ . 1 . 2]" 1
343 1 35 ASP H 1 35 ASP QB 2.390 . 2.980 2.415 2.272 2.724 . 0 0 "[ . 1 . 2]" 1
344 1 35 ASP H 1 36 VAL QG 3.310 . 4.820 3.492 2.983 4.006 . 0 0 "[ . 1 . 2]" 1
345 1 35 ASP QB 1 36 VAL H 2.695 . 3.590 2.689 2.136 3.674 0.084 9 0 "[ . 1 . 2]" 1
346 1 35 ASP QB 1 36 VAL HA 3.005 . 4.210 4.166 3.767 4.277 0.067 6 0 "[ . 1 . 2]" 1
347 1 36 VAL H 1 36 VAL QG 2.825 . 3.850 2.126 1.855 2.568 . 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 8
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 335.273
_Distance_constraint_stats_list.Viol_max 1.303
_Distance_constraint_stats_list.Viol_rms 0.2488
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1048
_Distance_constraint_stats_list.Viol_average_violations_only 0.3104
_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 9 CYS 13.625 1.303 14 7 "[* * *-* 1* +. 2]"
1 22 THR 0.352 0.246 2 0 "[ . 1 . 2]"
1 24 VAL 2.787 0.540 20 1 "[ . 1 . +]"
1 30 GLY 13.625 1.303 14 7 "[* * *-* 1* +. 2]"
1 31 LEU 2.787 0.540 20 1 "[ . 1 . +]"
1 33 VAL 0.352 0.246 2 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 22 THR H 1 33 VAL O 0.000 . 2.000 1.924 1.770 2.246 0.246 2 0 "[ . 1 . 2]" 2
2 1 22 THR N 1 33 VAL O 0.000 . 3.000 2.886 2.755 3.079 0.079 2 0 "[ . 1 . 2]" 2
3 1 22 THR O 1 33 VAL H 0.000 . 2.000 1.807 1.713 1.983 . 0 0 "[ . 1 . 2]" 2
4 1 22 THR O 1 33 VAL N 0.000 . 3.000 2.779 2.689 2.947 . 0 0 "[ . 1 . 2]" 2
5 1 24 VAL H 1 31 LEU O 0.000 . 2.000 2.043 1.749 2.540 0.540 20 1 "[ . 1 . +]" 2
6 1 24 VAL N 1 31 LEU O 0.000 . 3.000 2.957 2.720 3.358 0.358 20 0 "[ . 1 . 2]" 2
7 1 9 CYS H 1 30 GLY O 0.000 . 2.000 2.427 1.817 3.303 1.303 14 7 "[* * *-* 1* +. 2]" 2
8 1 9 CYS N 1 30 GLY O 0.000 . 3.000 3.190 2.776 3.912 0.912 11 4 "[ - * 1+ *. 2]" 2
stop_
save_
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