NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653742 |
6thi   |
34453 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6thi
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 528
_Distance_constraint_stats_list.Viol_count 2563
_Distance_constraint_stats_list.Viol_total 5016.107
_Distance_constraint_stats_list.Viol_max 0.507
_Distance_constraint_stats_list.Viol_rms 0.0570
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0238
_Distance_constraint_stats_list.Viol_average_violations_only 0.0979
_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 VAL 7.723 0.231 9 0 "[ . 1 . 2]"
1 2 ARG 2.880 0.102 20 0 "[ . 1 . 2]"
1 3 ASP 6.038 0.176 10 0 "[ . 1 . 2]"
1 4 GLY 12.343 0.355 8 0 "[ . 1 . 2]"
1 5 TYR 19.440 0.389 18 0 "[ . 1 . 2]"
1 6 ILE 10.806 0.228 18 0 "[ . 1 . 2]"
1 7 ALA 6.791 0.184 20 0 "[ . 1 . 2]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 0.471 0.088 2 0 "[ . 1 . 2]"
1 10 LYS 8.194 0.219 16 0 "[ . 1 . 2]"
1 11 ASN 4.514 0.219 16 0 "[ . 1 . 2]"
1 12 CYS 2.203 0.119 5 0 "[ . 1 . 2]"
1 13 ALA 3.260 0.160 18 0 "[ . 1 . 2]"
1 14 TYR 15.097 0.269 18 0 "[ . 1 . 2]"
1 15 PHE 4.689 0.269 10 0 "[ . 1 . 2]"
1 16 CYS 6.502 0.342 15 0 "[ . 1 . 2]"
1 18 ARG 0.800 0.358 18 0 "[ . 1 . 2]"
1 19 ASN 1.926 0.219 3 0 "[ . 1 . 2]"
1 20 ALA 3.790 0.165 18 0 "[ . 1 . 2]"
1 21 TYR 3.886 0.358 18 0 "[ . 1 . 2]"
1 22 CYS 1.611 0.087 20 0 "[ . 1 . 2]"
1 23 ASP 10.019 0.201 14 0 "[ . 1 . 2]"
1 24 GLU 1.932 0.127 14 0 "[ . 1 . 2]"
1 25 GLU 11.320 0.269 18 0 "[ . 1 . 2]"
1 26 CYS 5.011 0.178 18 0 "[ . 1 . 2]"
1 27 LYS 10.654 0.276 17 0 "[ . 1 . 2]"
1 28 LYS 3.352 0.507 17 1 "[ . 1 . + 2]"
1 29 LYS 9.465 0.389 5 0 "[ . 1 . 2]"
1 30 GLY 3.408 0.389 5 0 "[ . 1 . 2]"
1 31 ALA 16.586 0.276 17 0 "[ . 1 . 2]"
1 32 GLU 3.660 0.122 1 0 "[ . 1 . 2]"
1 33 SER 2.359 0.136 11 0 "[ . 1 . 2]"
1 34 GLY 5.392 0.201 14 0 "[ . 1 . 2]"
1 35 TYR 15.402 0.453 19 0 "[ . 1 . 2]"
1 36 CYS 2.014 0.219 3 0 "[ . 1 . 2]"
1 37 GLN 17.696 0.453 19 0 "[ . 1 . 2]"
1 38 TRP 15.461 0.355 5 0 "[ . 1 . 2]"
1 39 ALA 3.821 0.355 5 0 "[ . 1 . 2]"
1 41 GLN 8.619 0.465 11 0 "[ . 1 . 2]"
1 42 TYR 19.364 0.394 9 0 "[ . 1 . 2]"
1 43 GLY 8.266 0.465 11 0 "[ . 1 . 2]"
1 44 ASN 9.925 0.465 19 0 "[ . 1 . 2]"
1 45 ALA 13.193 0.394 9 0 "[ . 1 . 2]"
1 46 CYS 6.226 0.269 10 0 "[ . 1 . 2]"
1 47 TRP 16.268 0.319 7 0 "[ . 1 . 2]"
1 48 CYS 10.788 0.307 12 0 "[ . 1 . 2]"
1 49 TYR 7.554 0.307 12 0 "[ . 1 . 2]"
1 50 LYS 9.944 0.279 5 0 "[ . 1 . 2]"
1 51 LEU 13.239 0.232 20 0 "[ . 1 . 2]"
1 52 PRO 9.093 0.188 2 0 "[ . 1 . 2]"
1 53 ASP 4.118 0.231 9 0 "[ . 1 . 2]"
1 54 LYS 1.803 0.093 7 0 "[ . 1 . 2]"
1 55 VAL 4.047 0.188 2 0 "[ . 1 . 2]"
1 56 PRO 4.047 0.201 10 0 "[ . 1 . 2]"
1 57 ILE 18.833 0.247 1 0 "[ . 1 . 2]"
1 58 LYS 7.081 0.299 16 0 "[ . 1 . 2]"
1 59 VAL 6.274 0.263 14 0 "[ . 1 . 2]"
1 60 SER 1.702 0.239 2 0 "[ . 1 . 2]"
1 61 GLY 0.560 0.239 2 0 "[ . 1 . 2]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 CYS 1.326 0.235 17 0 "[ . 1 . 2]"
1 64 ASN 4.230 0.235 17 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 37 GLN HA 1 38 TRP H . . 2.470 2.185 2.138 2.256 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG HA 1 3 ASP H . . 2.500 2.265 2.244 2.292 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 51 LEU H . . 5.120 4.158 4.080 4.259 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG HA 1 2 ARG HB3 . . 2.880 2.428 2.359 2.493 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG HA 1 2 ARG HB2 . . 2.900 2.471 2.404 2.548 . 0 0 "[ . 1 . 2]" 1
6 1 1 VAL MG2 1 2 ARG HA . . 4.040 3.929 3.840 3.962 . 0 0 "[ . 1 . 2]" 1
7 1 14 TYR HA 1 15 PHE H . . 2.540 2.214 2.186 2.245 . 0 0 "[ . 1 . 2]" 1
8 1 14 TYR HA 1 14 TYR QD . . 3.080 2.520 2.472 2.554 . 0 0 "[ . 1 . 2]" 1
9 1 5 TYR QD 1 47 TRP HB2 . . 4.610 2.758 2.237 3.412 . 0 0 "[ . 1 . 2]" 1
10 1 35 TYR QE 1 47 TRP HB2 . . 4.160 3.838 3.411 4.118 . 0 0 "[ . 1 . 2]" 1
11 1 35 TYR QD 1 47 TRP HB2 . . 4.280 4.410 4.109 4.599 0.319 7 0 "[ . 1 . 2]" 1
12 1 5 TYR QE 1 47 TRP HB2 . . 3.500 2.195 1.890 2.909 . 0 0 "[ . 1 . 2]" 1
13 1 58 LYS HD2 1 59 VAL H . . 3.490 2.263 1.932 2.786 . 0 0 "[ . 1 . 2]" 1
14 1 29 LYS H 1 29 LYS HA . . 2.790 2.917 2.894 2.923 0.133 9 0 "[ . 1 . 2]" 1
15 1 29 LYS HA 1 30 GLY H . . 3.060 3.049 2.990 3.449 0.389 5 0 "[ . 1 . 2]" 1
16 1 21 TYR QD 1 22 CYS HA . . 3.750 2.971 2.891 3.245 . 0 0 "[ . 1 . 2]" 1
17 1 22 CYS HA 1 25 GLU H . . 3.830 3.516 3.451 3.631 . 0 0 "[ . 1 . 2]" 1
18 1 20 ALA MB 1 21 TYR HA . . 3.900 3.725 3.656 3.767 . 0 0 "[ . 1 . 2]" 1
19 1 12 CYS HA 1 13 ALA H . . 2.860 2.187 2.180 2.195 . 0 0 "[ . 1 . 2]" 1
20 1 64 ASN H 1 64 ASN HB2 . . 2.820 2.445 2.182 2.893 0.073 7 0 "[ . 1 . 2]" 1
21 1 6 ILE HG13 1 14 TYR QE . . 3.950 3.424 3.353 3.508 . 0 0 "[ . 1 . 2]" 1
22 1 6 ILE HG13 1 14 TYR QD . . 2.560 2.642 2.618 2.674 0.114 2 0 "[ . 1 . 2]" 1
23 1 6 ILE HG13 1 7 ALA H . . 3.340 3.389 3.347 3.427 0.087 17 0 "[ . 1 . 2]" 1
24 1 26 CYS HB3 1 48 CYS HA . . 3.970 3.745 3.613 3.908 . 0 0 "[ . 1 . 2]" 1
25 1 48 CYS HA 1 49 TYR H . . 2.430 2.371 2.351 2.391 . 0 0 "[ . 1 . 2]" 1
26 1 33 SER H 1 48 CYS HA . . 4.720 4.640 4.548 4.763 0.043 14 0 "[ . 1 . 2]" 1
27 1 47 TRP HD1 1 48 CYS HA . . 4.300 3.572 3.297 3.787 . 0 0 "[ . 1 . 2]" 1
28 1 48 CYS HA 1 49 TYR QD . . 4.120 3.966 3.717 4.148 0.028 3 0 "[ . 1 . 2]" 1
29 1 3 ASP HA 1 4 GLY H . . 2.480 2.207 2.194 2.220 . 0 0 "[ . 1 . 2]" 1
30 1 3 ASP HA 1 3 ASP HB3 . . 2.680 2.307 2.297 2.323 . 0 0 "[ . 1 . 2]" 1
31 1 3 ASP HA 1 51 LEU H . . 3.730 3.074 3.019 3.121 . 0 0 "[ . 1 . 2]" 1
32 1 3 ASP HA 1 50 LYS H . . 3.000 2.996 2.900 3.048 0.048 3 0 "[ . 1 . 2]" 1
33 1 3 ASP HA 1 3 ASP HB2 . . 2.820 2.986 2.978 2.996 0.176 10 0 "[ . 1 . 2]" 1
34 1 32 GLU H 1 32 GLU HA . . 2.800 2.912 2.889 2.922 0.122 1 0 "[ . 1 . 2]" 1
35 1 11 ASN H 1 11 ASN HA . . 2.400 2.279 2.276 2.281 . 0 0 "[ . 1 . 2]" 1
36 1 27 LYS HA 1 29 LYS H . . 3.900 3.897 3.858 3.978 0.078 5 0 "[ . 1 . 2]" 1
37 1 27 LYS H 1 27 LYS HA . . 2.720 2.768 2.761 2.799 0.079 14 0 "[ . 1 . 2]" 1
38 1 27 LYS HA 1 31 ALA MB . . 2.640 2.818 2.773 2.905 0.265 5 0 "[ . 1 . 2]" 1
39 1 63 CYS HA 1 64 ASN H . . 2.710 2.355 2.213 2.913 0.203 8 0 "[ . 1 . 2]" 1
40 1 3 ASP HA 1 49 TYR HA . . 4.080 2.742 2.637 2.893 . 0 0 "[ . 1 . 2]" 1
41 1 4 GLY H 1 49 TYR HA . . 4.430 3.879 3.794 3.963 . 0 0 "[ . 1 . 2]" 1
42 1 3 ASP HB3 1 49 TYR HA . . 3.260 2.490 2.364 2.663 . 0 0 "[ . 1 . 2]" 1
43 1 49 TYR HA 1 51 LEU H . . 4.070 4.030 3.878 4.128 0.058 9 0 "[ . 1 . 2]" 1
44 1 49 TYR HA 1 50 LYS H . . 2.400 2.228 2.185 2.264 . 0 0 "[ . 1 . 2]" 1
45 1 12 CYS H 1 13 ALA H . . 5.180 4.514 4.504 4.533 . 0 0 "[ . 1 . 2]" 1
46 1 55 VAL HA 1 55 VAL MG2 . . 2.650 2.396 2.251 2.467 . 0 0 "[ . 1 . 2]" 1
47 1 55 VAL HA 1 55 VAL MG1 . . 2.770 2.402 2.364 2.501 . 0 0 "[ . 1 . 2]" 1
48 1 33 SER HA 1 34 GLY H . . 3.540 2.335 2.276 2.435 . 0 0 "[ . 1 . 2]" 1
49 1 43 GLY H 1 43 GLY HA3 . . 2.860 2.817 2.744 2.926 0.066 18 0 "[ . 1 . 2]" 1
50 1 43 GLY HA3 1 44 ASN H . . 2.750 2.157 2.137 2.243 . 0 0 "[ . 1 . 2]" 1
51 1 15 PHE HA 1 15 PHE QD . . 2.970 2.244 2.035 2.319 . 0 0 "[ . 1 . 2]" 1
52 1 15 PHE HA 1 15 PHE HB3 . . 2.890 2.376 2.362 2.429 . 0 0 "[ . 1 . 2]" 1
53 1 15 PHE HA 1 46 CYS H . . 3.910 4.062 3.973 4.179 0.269 10 0 "[ . 1 . 2]" 1
54 1 15 PHE HA 1 45 ALA HA . . 2.910 2.962 2.926 3.027 0.117 18 0 "[ . 1 . 2]" 1
55 1 15 PHE HA 1 16 CYS H . . 2.470 2.383 2.308 2.461 . 0 0 "[ . 1 . 2]" 1
56 1 59 VAL H 1 59 VAL MG1 . . 3.210 3.283 3.238 3.341 0.131 11 0 "[ . 1 . 2]" 1
57 1 57 ILE MD 1 59 VAL MG1 . . 2.660 2.081 1.796 2.329 . 0 0 "[ . 1 . 2]" 1
58 1 42 TYR QE 1 59 VAL MG1 . . 4.150 4.297 4.182 4.413 0.263 14 0 "[ . 1 . 2]" 1
59 1 59 VAL MG1 1 60 SER H . . 4.080 3.652 3.449 3.993 . 0 0 "[ . 1 . 2]" 1
60 1 11 ASN HD22 1 59 VAL MG1 . . 4.980 4.563 4.002 5.017 0.037 2 0 "[ . 1 . 2]" 1
61 1 16 CYS H 1 16 CYS HB3 . . 3.390 2.671 2.164 2.872 . 0 0 "[ . 1 . 2]" 1
62 1 38 TRP QB 1 39 ALA H . . 3.660 2.769 1.926 4.015 0.355 5 0 "[ . 1 . 2]" 1
63 1 38 TRP QB 1 38 TRP HE3 . . 2.820 2.396 2.375 2.461 . 0 0 "[ . 1 . 2]" 1
64 1 38 TRP H 1 38 TRP QB . . 2.450 2.688 2.524 2.798 0.348 13 0 "[ . 1 . 2]" 1
65 1 38 TRP QB 1 38 TRP HD1 . . 2.870 2.831 2.692 2.933 0.063 2 0 "[ . 1 . 2]" 1
66 1 26 CYS H 1 28 LYS H . . 4.270 3.882 3.795 4.054 . 0 0 "[ . 1 . 2]" 1
67 1 25 GLU H 1 26 CYS H . . 3.000 2.690 2.655 2.730 . 0 0 "[ . 1 . 2]" 1
68 1 9 ASP H 1 14 TYR QE . . 4.380 4.396 4.340 4.468 0.088 2 0 "[ . 1 . 2]" 1
69 1 7 ALA H 1 14 TYR QE . . 5.500 4.825 4.720 4.880 . 0 0 "[ . 1 . 2]" 1
70 1 8 ASP H 1 14 TYR QE . . 3.970 3.372 3.281 3.474 . 0 0 "[ . 1 . 2]" 1
71 1 51 LEU QD 1 52 PRO HD3 . . 3.470 2.766 2.618 2.897 . 0 0 "[ . 1 . 2]" 1
72 1 23 ASP HB3 1 24 GLU H . . 3.070 2.692 2.615 2.745 . 0 0 "[ . 1 . 2]" 1
73 1 23 ASP HB3 1 34 GLY H . . 5.150 5.133 4.986 5.221 0.071 13 0 "[ . 1 . 2]" 1
74 1 20 ALA MB 1 23 ASP HB3 . . 4.020 4.085 4.031 4.133 0.113 4 0 "[ . 1 . 2]" 1
75 1 23 ASP H 1 23 ASP HB3 . . 2.650 2.723 2.697 2.756 0.106 10 0 "[ . 1 . 2]" 1
76 1 1 VAL HA 1 52 PRO HA . . 4.640 3.364 3.267 3.490 . 0 0 "[ . 1 . 2]" 1
77 1 2 ARG H 1 52 PRO HA . . 4.770 4.801 4.753 4.859 0.089 14 0 "[ . 1 . 2]" 1
78 1 52 PRO HA 1 53 ASP H . . 2.450 2.169 2.161 2.178 . 0 0 "[ . 1 . 2]" 1
79 1 1 VAL MG1 1 52 PRO HA . . 2.700 2.123 1.975 2.246 . 0 0 "[ . 1 . 2]" 1
80 1 52 PRO HA 1 54 LYS H . . 4.280 3.772 3.738 3.798 . 0 0 "[ . 1 . 2]" 1
81 1 42 TYR QE 1 58 LYS HB3 . . 3.360 3.162 2.743 3.479 0.119 17 0 "[ . 1 . 2]" 1
82 1 5 TYR QD 1 42 TYR QD . . 3.270 3.065 2.049 3.473 0.203 5 0 "[ . 1 . 2]" 1
83 1 42 TYR H 1 42 TYR QD . . 3.840 2.666 2.157 2.921 . 0 0 "[ . 1 . 2]" 1
84 1 38 TRP HD1 1 39 ALA MB . . 4.110 3.176 1.929 4.346 0.236 2 0 "[ . 1 . 2]" 1
85 1 1 VAL HA 1 2 ARG H . . 2.750 2.504 2.455 2.532 . 0 0 "[ . 1 . 2]" 1
86 1 1 VAL HA 1 53 ASP H . . 3.260 3.454 3.412 3.491 0.231 9 0 "[ . 1 . 2]" 1
87 1 1 VAL HA 1 51 LEU H . . 4.800 4.609 4.524 4.715 . 0 0 "[ . 1 . 2]" 1
88 1 1 VAL HA 1 1 VAL MG1 . . 2.910 2.186 2.172 2.196 . 0 0 "[ . 1 . 2]" 1
89 1 1 VAL HA 1 1 VAL MG2 . . 3.580 3.178 3.176 3.183 . 0 0 "[ . 1 . 2]" 1
90 1 51 LEU H 1 51 LEU HG . . 2.970 2.963 2.900 3.011 0.041 13 0 "[ . 1 . 2]" 1
91 1 51 LEU HA 1 51 LEU QD . . 2.770 1.882 1.857 1.904 . 0 0 "[ . 1 . 2]" 1
92 1 51 LEU HA 1 52 PRO HD2 . . 2.860 2.250 2.174 2.310 . 0 0 "[ . 1 . 2]" 1
93 1 31 ALA MB 1 51 LEU HA . . 2.890 3.071 2.941 3.122 0.232 20 0 "[ . 1 . 2]" 1
94 1 4 GLY H 1 51 LEU QD . . 3.630 3.186 3.040 3.331 . 0 0 "[ . 1 . 2]" 1
95 1 48 CYS H 1 51 LEU QD . . 4.010 3.160 3.011 3.299 . 0 0 "[ . 1 . 2]" 1
96 1 51 LEU QD 1 55 VAL H . . 5.500 4.636 4.522 4.764 . 0 0 "[ . 1 . 2]" 1
97 1 51 LEU QD 1 55 VAL MG1 . . 2.500 2.327 2.191 2.434 . 0 0 "[ . 1 . 2]" 1
98 1 6 ILE H 1 51 LEU QD . . 4.460 3.462 3.406 3.534 . 0 0 "[ . 1 . 2]" 1
99 1 58 LYS H 1 58 LYS HB2 . . 2.820 2.639 2.569 2.700 . 0 0 "[ . 1 . 2]" 1
100 1 2 ARG H 1 2 ARG HG2 . . 3.560 3.311 3.046 3.632 0.072 19 0 "[ . 1 . 2]" 1
101 1 2 ARG HE 1 57 ILE MD . . 3.660 3.371 2.188 3.714 0.054 15 0 "[ . 1 . 2]" 1
102 1 2 ARG H 1 51 LEU QD . . 5.210 4.608 4.572 4.640 . 0 0 "[ . 1 . 2]" 1
103 1 5 TYR H 1 57 ILE MD . . 3.490 3.603 3.571 3.642 0.152 10 0 "[ . 1 . 2]" 1
104 1 57 ILE H 1 57 ILE MD . . 3.960 3.843 3.768 3.902 . 0 0 "[ . 1 . 2]" 1
105 1 57 ILE MD 1 58 LYS H . . 3.770 3.934 3.866 4.017 0.247 1 0 "[ . 1 . 2]" 1
106 1 33 SER H 1 33 SER QB . . 2.990 3.006 2.983 3.026 0.036 14 0 "[ . 1 . 2]" 1
107 1 33 SER QB 1 34 GLY H . . 2.850 2.817 2.628 2.889 0.039 14 0 "[ . 1 . 2]" 1
108 1 33 SER QB 1 49 TYR QE . . 5.500 4.632 4.149 4.993 . 0 0 "[ . 1 . 2]" 1
109 1 33 SER QB 1 49 TYR QD . . 3.560 3.255 2.827 3.596 0.036 14 0 "[ . 1 . 2]" 1
110 1 4 GLY H 1 57 ILE MG . . 3.980 4.031 3.938 4.094 0.114 3 0 "[ . 1 . 2]" 1
111 1 2 ARG HE 1 57 ILE MG . . 3.870 2.937 1.939 3.924 0.054 19 0 "[ . 1 . 2]" 1
112 1 5 TYR H 1 57 ILE MG . . 3.520 3.594 3.537 3.619 0.099 12 0 "[ . 1 . 2]" 1
113 1 7 ALA H 1 57 ILE MG . . 3.840 3.914 3.871 3.952 0.112 18 0 "[ . 1 . 2]" 1
114 1 57 ILE H 1 57 ILE MG . . 3.410 3.016 2.973 3.085 . 0 0 "[ . 1 . 2]" 1
115 1 42 TYR QE 1 60 SER HB2 . . 4.670 4.492 3.189 4.733 0.063 8 0 "[ . 1 . 2]" 1
116 1 14 TYR QE 1 25 GLU HB3 . . 3.320 2.847 2.826 2.878 . 0 0 "[ . 1 . 2]" 1
117 1 10 LYS HB2 1 12 CYS H . . 3.830 3.217 3.164 3.246 . 0 0 "[ . 1 . 2]" 1
118 1 10 LYS H 1 10 LYS HB2 . . 2.540 2.535 2.491 2.576 0.036 5 0 "[ . 1 . 2]" 1
119 1 7 ALA MB 1 56 PRO HB2 . . 2.910 2.974 2.915 3.018 0.108 1 0 "[ . 1 . 2]" 1
120 1 47 TRP HB2 1 47 TRP HE3 . . 2.830 2.538 2.471 2.607 . 0 0 "[ . 1 . 2]" 1
121 1 5 TYR QD 1 47 TRP HE3 . . 3.590 2.987 2.618 3.347 . 0 0 "[ . 1 . 2]" 1
122 1 47 TRP HE3 1 48 CYS H . . 4.230 4.287 4.230 4.364 0.134 18 0 "[ . 1 . 2]" 1
123 1 5 TYR QE 1 47 TRP HE3 . . 3.340 2.723 2.349 3.162 . 0 0 "[ . 1 . 2]" 1
124 1 26 CYS HB3 1 27 LYS H . . 3.050 2.708 2.612 2.830 . 0 0 "[ . 1 . 2]" 1
125 1 26 CYS HB3 1 33 SER H . . 4.410 3.810 3.672 4.024 . 0 0 "[ . 1 . 2]" 1
126 1 26 CYS HB3 1 31 ALA MB . . 2.610 2.234 2.034 2.329 . 0 0 "[ . 1 . 2]" 1
127 1 37 GLN HB2 1 38 TRP H . . 4.300 4.372 4.053 4.632 0.332 18 0 "[ . 1 . 2]" 1
128 1 35 TYR QE 1 37 GLN HB2 . . 2.840 2.141 1.931 2.768 . 0 0 "[ . 1 . 2]" 1
129 1 9 ASP H 1 9 ASP QB . . 2.570 2.280 2.135 2.532 . 0 0 "[ . 1 . 2]" 1
130 1 42 TYR H 1 42 TYR HB3 . . 3.450 3.599 3.525 3.665 0.215 9 0 "[ . 1 . 2]" 1
131 1 28 LYS H 1 28 LYS HG2 . . 2.800 2.819 2.737 3.183 0.383 17 0 "[ . 1 . 2]" 1
132 1 8 ASP HB3 1 14 TYR QE . . 3.340 2.139 2.000 2.271 . 0 0 "[ . 1 . 2]" 1
133 1 8 ASP HB3 1 14 TYR QD . . 4.810 3.270 3.235 3.314 . 0 0 "[ . 1 . 2]" 1
134 1 8 ASP H 1 8 ASP HB3 . . 4.010 2.898 2.839 2.974 . 0 0 "[ . 1 . 2]" 1
135 1 4 GLY H 1 48 CYS H . . 3.190 2.981 2.896 3.082 . 0 0 "[ . 1 . 2]" 1
136 1 4 GLY H 1 51 LEU H . . 4.530 4.641 4.607 4.696 0.166 7 0 "[ . 1 . 2]" 1
137 1 4 GLY H 1 47 TRP HE1 . . 5.500 4.939 4.702 5.236 . 0 0 "[ . 1 . 2]" 1
138 1 5 TYR H 1 5 TYR QD . . 3.190 2.979 2.563 3.241 0.051 7 0 "[ . 1 . 2]" 1
139 1 5 TYR QD 1 46 CYS H . . 4.650 4.283 3.667 4.704 0.054 9 0 "[ . 1 . 2]" 1
140 1 5 TYR HB3 1 45 ALA MB . . 4.330 2.038 1.936 2.187 . 0 0 "[ . 1 . 2]" 1
141 1 5 TYR H 1 5 TYR HB3 . . 3.460 3.612 3.589 3.629 0.169 6 0 "[ . 1 . 2]" 1
142 1 5 TYR HB3 1 58 LYS H . . 4.630 3.890 3.638 4.011 . 0 0 "[ . 1 . 2]" 1
143 1 5 TYR HB3 1 13 ALA MB . . 3.810 2.930 2.775 3.256 . 0 0 "[ . 1 . 2]" 1
144 1 14 TYR QD 1 46 CYS HB3 . . 3.860 3.767 3.679 3.836 . 0 0 "[ . 1 . 2]" 1
145 1 6 ILE MG 1 46 CYS HB3 . . 3.790 3.065 2.898 3.211 . 0 0 "[ . 1 . 2]" 1
146 1 46 CYS H 1 46 CYS HB3 . . 2.990 2.783 2.688 2.862 . 0 0 "[ . 1 . 2]" 1
147 1 3 ASP HB3 1 47 TRP HZ2 . . 2.660 2.684 2.394 2.799 0.139 1 0 "[ . 1 . 2]" 1
148 1 3 ASP HB3 1 4 GLY H . . 3.190 3.133 3.083 3.169 . 0 0 "[ . 1 . 2]" 1
149 1 3 ASP HB3 1 50 LYS H . . 4.240 3.454 3.282 3.641 . 0 0 "[ . 1 . 2]" 1
150 1 41 GLN HA 1 42 TYR H . . 3.400 3.318 2.152 3.570 0.170 12 0 "[ . 1 . 2]" 1
151 1 41 GLN HA 1 43 GLY H . . 3.590 3.779 3.540 4.055 0.465 11 0 "[ . 1 . 2]" 1
152 1 55 VAL H 1 55 VAL MG2 . . 2.590 2.388 2.153 2.635 0.045 2 0 "[ . 1 . 2]" 1
153 1 43 GLY H 1 43 GLY HA2 . . 2.560 2.315 2.295 2.363 . 0 0 "[ . 1 . 2]" 1
154 1 43 GLY HA2 1 44 ASN H . . 2.980 3.167 2.953 3.343 0.363 10 0 "[ . 1 . 2]" 1
155 1 24 GLU H 1 26 CYS H . . 4.390 3.786 3.713 3.825 . 0 0 "[ . 1 . 2]" 1
156 1 23 ASP H 1 24 GLU H . . 3.060 2.821 2.784 2.857 . 0 0 "[ . 1 . 2]" 1
157 1 24 GLU H 1 25 GLU H . . 2.910 2.770 2.749 2.811 . 0 0 "[ . 1 . 2]" 1
158 1 6 ILE MD 1 26 CYS H . . 4.570 4.633 4.568 4.691 0.121 17 0 "[ . 1 . 2]" 1
159 1 6 ILE MD 1 14 TYR QE . . 3.540 2.837 2.804 2.871 . 0 0 "[ . 1 . 2]" 1
160 1 6 ILE MD 1 14 TYR QD . . 3.480 2.526 2.479 2.561 . 0 0 "[ . 1 . 2]" 1
161 1 6 ILE H 1 6 ILE MD . . 3.610 3.715 3.692 3.735 0.125 18 0 "[ . 1 . 2]" 1
162 1 2 ARG H 1 51 LEU H . . 3.040 2.454 2.396 2.551 . 0 0 "[ . 1 . 2]" 1
163 1 2 ARG H 1 50 LYS H . . 5.210 4.461 4.402 4.532 . 0 0 "[ . 1 . 2]" 1
164 1 47 TRP HB3 1 47 TRP HD1 . . 3.180 2.694 2.644 2.760 . 0 0 "[ . 1 . 2]" 1
165 1 35 TYR QE 1 47 TRP HB3 . . 3.730 3.109 2.459 3.659 . 0 0 "[ . 1 . 2]" 1
166 1 35 TYR QD 1 47 TRP HB3 . . 3.500 3.065 2.479 3.559 0.059 1 0 "[ . 1 . 2]" 1
167 1 47 TRP HA 1 47 TRP HE3 . . 3.430 3.236 3.036 3.466 0.036 18 0 "[ . 1 . 2]" 1
168 1 5 TYR QD 1 47 TRP HA . . 3.320 2.466 2.036 3.156 . 0 0 "[ . 1 . 2]" 1
169 1 47 TRP HA 1 48 CYS H . . 2.400 2.185 2.165 2.202 . 0 0 "[ . 1 . 2]" 1
170 1 47 TRP HA 1 47 TRP HD1 . . 4.340 4.257 4.185 4.297 . 0 0 "[ . 1 . 2]" 1
171 1 5 TYR HA 1 47 TRP HA . . 3.300 2.366 2.220 2.493 . 0 0 "[ . 1 . 2]" 1
172 1 6 ILE H 1 47 TRP HA . . 3.940 3.637 3.519 3.748 . 0 0 "[ . 1 . 2]" 1
173 1 2 ARG H 1 50 LYS HA . . 3.520 2.864 2.822 2.924 . 0 0 "[ . 1 . 2]" 1
174 1 50 LYS HA 1 51 LEU H . . 2.750 2.595 2.555 2.661 . 0 0 "[ . 1 . 2]" 1
175 1 50 LYS H 1 50 LYS HA . . 2.440 2.289 2.283 2.293 . 0 0 "[ . 1 . 2]" 1
176 1 1 VAL MG2 1 50 LYS HA . . 3.080 2.820 2.742 2.901 . 0 0 "[ . 1 . 2]" 1
177 1 6 ILE HA 1 51 LEU QD . . 3.480 2.805 2.598 2.939 . 0 0 "[ . 1 . 2]" 1
178 1 6 ILE HA 1 57 ILE MG . . 3.260 2.714 2.501 2.835 . 0 0 "[ . 1 . 2]" 1
179 1 6 ILE HA 1 6 ILE MG . . 3.030 2.507 2.461 2.528 . 0 0 "[ . 1 . 2]" 1
180 1 6 ILE HA 1 7 ALA H . . 2.450 2.265 2.243 2.315 . 0 0 "[ . 1 . 2]" 1
181 1 6 ILE HA 1 7 ALA MB . . 4.010 3.914 3.894 3.922 . 0 0 "[ . 1 . 2]" 1
182 1 28 LYS H 1 29 LYS H . . 3.560 2.637 2.605 2.714 . 0 0 "[ . 1 . 2]" 1
183 1 29 LYS H 1 30 GLY H . . 2.620 2.708 2.325 2.801 0.181 7 0 "[ . 1 . 2]" 1
184 1 22 CYS H 1 23 ASP H . . 3.150 2.810 2.778 2.830 . 0 0 "[ . 1 . 2]" 1
185 1 21 TYR H 1 22 CYS H . . 2.850 2.902 2.850 2.930 0.080 3 0 "[ . 1 . 2]" 1
186 1 21 TYR H 1 23 ASP H . . 4.680 4.347 4.293 4.391 . 0 0 "[ . 1 . 2]" 1
187 1 11 ASN H 1 12 CYS H . . 2.790 2.757 2.718 2.774 . 0 0 "[ . 1 . 2]" 1
188 1 8 ASP H 1 12 CYS H . . 3.080 2.455 2.418 2.531 . 0 0 "[ . 1 . 2]" 1
189 1 47 TRP H 1 48 CYS H . . 4.470 4.499 4.474 4.527 0.057 12 0 "[ . 1 . 2]" 1
190 1 2 ARG H 1 3 ASP H . . 5.290 4.279 4.253 4.302 . 0 0 "[ . 1 . 2]" 1
191 1 10 LYS H 1 11 ASN H . . 2.460 2.667 2.644 2.679 0.219 16 0 "[ . 1 . 2]" 1
192 1 26 CYS H 1 27 LYS H . . 2.980 2.962 2.891 2.996 0.016 18 0 "[ . 1 . 2]" 1
193 1 32 GLU H 1 49 TYR HB2 . . 4.370 3.854 3.633 4.130 . 0 0 "[ . 1 . 2]" 1
194 1 49 TYR H 1 49 TYR HB2 . . 2.510 2.388 2.350 2.420 . 0 0 "[ . 1 . 2]" 1
195 1 33 SER H 1 49 TYR HB2 . . 3.220 2.730 2.541 2.839 . 0 0 "[ . 1 . 2]" 1
196 1 32 GLU H 1 49 TYR H . . 4.360 3.728 3.605 3.858 . 0 0 "[ . 1 . 2]" 1
197 1 30 GLY H 1 30 GLY HA2 . . 2.400 2.352 2.304 2.565 0.165 5 0 "[ . 1 . 2]" 1
198 1 41 GLN H 1 42 TYR H . . 4.560 3.113 2.723 4.581 0.021 6 0 "[ . 1 . 2]" 1
199 1 32 GLU H 1 33 SER H . . 2.710 2.247 2.187 2.375 . 0 0 "[ . 1 . 2]" 1
200 1 33 SER H 1 49 TYR H . . 3.220 2.848 2.780 2.970 . 0 0 "[ . 1 . 2]" 1
201 1 33 SER H 1 34 GLY H . . 4.710 4.265 4.207 4.327 . 0 0 "[ . 1 . 2]" 1
202 1 42 TYR H 1 43 GLY H . . 2.970 2.837 2.696 2.908 . 0 0 "[ . 1 . 2]" 1
203 1 43 GLY H 1 44 ASN H . . 4.540 4.537 4.416 4.586 0.046 19 0 "[ . 1 . 2]" 1
204 1 14 TYR H 1 15 PHE H . . 4.830 4.215 4.155 4.279 . 0 0 "[ . 1 . 2]" 1
205 1 59 VAL HB 1 60 SER H . . 3.520 2.684 2.058 3.684 0.164 2 0 "[ . 1 . 2]" 1
206 1 16 CYS HB2 1 21 TYR QE . . 3.420 2.821 2.339 3.012 . 0 0 "[ . 1 . 2]" 1
207 1 16 CYS HB2 1 21 TYR QD . . 2.870 2.036 1.973 2.332 . 0 0 "[ . 1 . 2]" 1
208 1 16 CYS H 1 16 CYS HB2 . . 3.820 3.591 3.061 3.652 . 0 0 "[ . 1 . 2]" 1
209 1 44 ASN HA 1 45 ALA H . . 2.640 2.188 2.140 2.322 . 0 0 "[ . 1 . 2]" 1
210 1 38 TRP QB 1 44 ASN HA . . 4.320 3.509 3.079 4.063 . 0 0 "[ . 1 . 2]" 1
211 1 39 ALA H 1 44 ASN HA . . 3.080 3.103 2.714 3.236 0.156 18 0 "[ . 1 . 2]" 1
212 1 38 TRP HA 1 44 ASN HA . . 2.820 2.092 1.862 2.414 . 0 0 "[ . 1 . 2]" 1
213 1 38 TRP HA 1 39 ALA H . . 2.710 2.540 2.144 2.672 . 0 0 "[ . 1 . 2]" 1
214 1 38 TRP HA 1 44 ASN H . . 4.740 4.641 4.105 4.900 0.160 3 0 "[ . 1 . 2]" 1
215 1 15 PHE QD 1 44 ASN H . . 4.580 4.459 4.242 4.601 0.021 15 0 "[ . 1 . 2]" 1
216 1 33 SER H 1 49 TYR HB3 . . 3.930 3.995 3.847 4.066 0.136 11 0 "[ . 1 . 2]" 1
217 1 49 TYR HB3 1 50 LYS H . . 3.330 2.971 2.846 3.145 . 0 0 "[ . 1 . 2]" 1
218 1 14 TYR H 1 14 TYR QD . . 3.240 2.599 2.558 2.638 . 0 0 "[ . 1 . 2]" 1
219 1 8 ASP H 1 14 TYR QD . . 5.110 3.416 3.358 3.442 . 0 0 "[ . 1 . 2]" 1
220 1 52 PRO HD2 1 55 VAL MG2 . . 2.950 3.055 2.992 3.138 0.188 2 0 "[ . 1 . 2]" 1
221 1 51 LEU H 1 52 PRO HD2 . . 4.640 4.809 4.800 4.817 0.177 13 0 "[ . 1 . 2]" 1
222 1 23 ASP HA 1 26 CYS H . . 3.700 3.704 3.674 3.751 0.051 18 0 "[ . 1 . 2]" 1
223 1 23 ASP HA 1 34 GLY H . . 2.740 2.860 2.800 2.941 0.201 14 0 "[ . 1 . 2]" 1
224 1 23 ASP HA 1 26 CYS HB2 . . 3.650 2.472 2.407 2.569 . 0 0 "[ . 1 . 2]" 1
225 1 23 ASP H 1 23 ASP HA . . 2.860 2.748 2.737 2.763 . 0 0 "[ . 1 . 2]" 1
226 1 1 VAL MG1 1 52 PRO HB3 . . 4.330 3.607 3.406 3.784 . 0 0 "[ . 1 . 2]" 1
227 1 52 PRO HB3 1 54 LYS H . . 3.970 4.048 4.027 4.063 0.093 7 0 "[ . 1 . 2]" 1
228 1 2 ARG H 1 53 ASP H . . 5.500 5.406 5.315 5.473 . 0 0 "[ . 1 . 2]" 1
229 1 34 GLY HA3 1 48 CYS HA . . 3.300 2.137 2.053 2.236 . 0 0 "[ . 1 . 2]" 1
230 1 34 GLY HA3 1 49 TYR H . . 3.810 3.625 3.451 3.770 . 0 0 "[ . 1 . 2]" 1
231 1 34 GLY HA3 1 49 TYR QD . . 3.720 3.822 3.741 3.892 0.172 19 0 "[ . 1 . 2]" 1
232 1 50 LYS QE 1 51 LEU H . . 4.350 4.445 4.424 4.471 0.121 5 0 "[ . 1 . 2]" 1
233 1 1 VAL MG2 1 50 LYS QE . . 3.600 1.882 1.796 1.956 . 0 0 "[ . 1 . 2]" 1
234 1 34 GLY H 1 35 TYR H . . 4.780 4.338 4.283 4.386 . 0 0 "[ . 1 . 2]" 1
235 1 1 VAL HB 1 2 ARG H . . 2.940 2.162 2.099 2.268 . 0 0 "[ . 1 . 2]" 1
236 1 50 LYS H 1 51 LEU H . . 3.080 3.050 2.984 3.108 0.028 19 0 "[ . 1 . 2]" 1
237 1 6 ILE MG 1 55 VAL MG1 . . 3.210 3.011 2.808 3.156 . 0 0 "[ . 1 . 2]" 1
238 1 7 ALA H 1 55 VAL MG1 . . 4.050 3.211 2.936 3.465 . 0 0 "[ . 1 . 2]" 1
239 1 55 VAL MG1 1 56 PRO HD2 . . 2.650 2.577 2.464 2.686 0.036 14 0 "[ . 1 . 2]" 1
240 1 2 ARG H 1 2 ARG HB3 . . 4.140 3.499 3.379 3.620 . 0 0 "[ . 1 . 2]" 1
241 1 47 TRP HD1 1 48 CYS H . . 4.220 3.937 3.764 4.138 . 0 0 "[ . 1 . 2]" 1
242 1 35 TYR QE 1 47 TRP HD1 . . 2.880 3.043 2.951 3.190 0.310 19 0 "[ . 1 . 2]" 1
243 1 47 TRP HD1 1 49 TYR QE . . 3.520 3.345 2.870 3.650 0.130 14 0 "[ . 1 . 2]" 1
244 1 57 ILE H 1 57 ILE HG13 . . 2.940 2.236 2.094 2.360 . 0 0 "[ . 1 . 2]" 1
245 1 32 GLU H 1 50 LYS HB2 . . 3.210 3.087 2.903 3.203 . 0 0 "[ . 1 . 2]" 1
246 1 14 TYR QE 1 29 LYS QE . . 3.520 3.084 2.566 3.523 0.003 13 0 "[ . 1 . 2]" 1
247 1 6 ILE MD 1 29 LYS QE . . 3.190 2.146 1.843 2.732 . 0 0 "[ . 1 . 2]" 1
248 1 29 LYS QE 1 55 VAL MG1 . . 4.140 3.175 1.960 4.164 0.024 3 0 "[ . 1 . 2]" 1
249 1 42 TYR QD 1 58 LYS HE2 . . 4.540 2.586 2.275 2.985 . 0 0 "[ . 1 . 2]" 1
250 1 42 TYR QE 1 58 LYS HE2 . . 3.820 3.786 2.605 3.903 0.083 8 0 "[ . 1 . 2]" 1
251 1 14 TYR QE 1 25 GLU HA . . 4.900 4.972 4.932 4.998 0.098 18 0 "[ . 1 . 2]" 1
252 1 25 GLU HA 1 28 LYS H . . 3.790 3.762 3.659 3.816 0.026 19 0 "[ . 1 . 2]" 1
253 1 25 GLU HA 1 29 LYS H . . 4.350 4.373 4.183 4.478 0.128 12 0 "[ . 1 . 2]" 1
254 1 25 GLU H 1 25 GLU HA . . 2.900 2.788 2.773 2.800 . 0 0 "[ . 1 . 2]" 1
255 1 25 GLU HA 1 28 LYS QB . . 2.770 2.381 2.219 2.881 0.111 17 0 "[ . 1 . 2]" 1
256 1 25 GLU HA 1 28 LYS QE . . 3.660 3.608 3.306 3.818 0.158 17 0 "[ . 1 . 2]" 1
257 1 54 LYS H 1 54 LYS HG3 . . 3.060 2.576 2.147 3.068 0.008 15 0 "[ . 1 . 2]" 1
258 1 25 GLU QG 1 26 CYS H . . 3.730 3.856 3.839 3.908 0.178 18 0 "[ . 1 . 2]" 1
259 1 21 TYR QD 1 25 GLU QG . . 3.990 3.452 3.399 3.497 . 0 0 "[ . 1 . 2]" 1
260 1 25 GLU H 1 25 GLU QG . . 2.640 2.037 2.019 2.085 . 0 0 "[ . 1 . 2]" 1
261 1 23 ASP HB2 1 24 GLU H . . 3.850 3.851 3.827 3.868 0.018 19 0 "[ . 1 . 2]" 1
262 1 23 ASP HB2 1 34 GLY H . . 4.030 4.007 3.824 4.097 0.067 13 0 "[ . 1 . 2]" 1
263 1 23 ASP H 1 23 ASP HB2 . . 2.610 2.363 2.339 2.388 . 0 0 "[ . 1 . 2]" 1
264 1 5 TYR H 1 47 TRP HZ3 . . 4.030 3.852 3.567 4.086 0.056 6 0 "[ . 1 . 2]" 1
265 1 44 ASN HD21 1 45 ALA H . . 4.510 3.893 2.172 4.746 0.236 13 0 "[ . 1 . 2]" 1
266 1 44 ASN H 1 44 ASN HD21 . . 4.080 3.233 2.375 4.545 0.465 19 0 "[ . 1 . 2]" 1
267 1 26 CYS H 1 26 CYS HB2 . . 2.800 2.230 2.197 2.320 . 0 0 "[ . 1 . 2]" 1
268 1 26 CYS HB2 1 27 LYS H . . 2.850 2.307 2.182 2.405 . 0 0 "[ . 1 . 2]" 1
269 1 26 CYS HB2 1 34 GLY H . . 4.440 3.742 3.604 3.913 . 0 0 "[ . 1 . 2]" 1
270 1 11 ASN HB3 1 11 ASN HD21 . . 2.820 2.172 2.117 2.284 . 0 0 "[ . 1 . 2]" 1
271 1 63 CYS HB3 1 64 ASN H . . 3.950 3.385 2.937 4.169 0.219 8 0 "[ . 1 . 2]" 1
272 1 42 TYR H 1 42 TYR HB2 . . 3.920 3.197 2.920 3.938 0.018 8 0 "[ . 1 . 2]" 1
273 1 42 TYR HB2 1 45 ALA MB . . 4.130 3.052 2.346 3.602 . 0 0 "[ . 1 . 2]" 1
274 1 13 ALA MB 1 42 TYR HB2 . . 3.860 2.769 2.335 3.268 . 0 0 "[ . 1 . 2]" 1
275 1 32 GLU H 1 32 GLU HB3 . . 2.690 2.725 2.686 2.755 0.065 15 0 "[ . 1 . 2]" 1
276 1 32 GLU HB3 1 33 SER H . . 2.940 2.820 2.722 2.961 0.021 5 0 "[ . 1 . 2]" 1
277 1 5 TYR HA 1 47 TRP HE3 . . 4.210 3.870 3.646 4.037 . 0 0 "[ . 1 . 2]" 1
278 1 5 TYR HA 1 5 TYR QD . . 2.830 2.318 1.850 2.751 . 0 0 "[ . 1 . 2]" 1
279 1 5 TYR HA 1 5 TYR HB3 . . 2.810 2.464 2.395 2.518 . 0 0 "[ . 1 . 2]" 1
280 1 5 TYR HA 1 6 ILE H . . 2.550 2.158 2.150 2.169 . 0 0 "[ . 1 . 2]" 1
281 1 48 CYS HB2 1 51 LEU QD . . 2.930 1.843 1.810 1.877 . 0 0 "[ . 1 . 2]" 1
282 1 4 GLY H 1 48 CYS HB2 . . 4.260 3.943 3.889 3.995 . 0 0 "[ . 1 . 2]" 1
283 1 48 CYS H 1 48 CYS HB2 . . 3.020 2.656 2.563 2.703 . 0 0 "[ . 1 . 2]" 1
284 1 48 CYS HB2 1 49 TYR H . . 3.610 3.760 3.664 3.917 0.307 12 0 "[ . 1 . 2]" 1
285 1 42 TYR HB3 1 45 ALA MB . . 5.180 4.510 3.726 5.117 . 0 0 "[ . 1 . 2]" 1
286 1 6 ILE MG 1 48 CYS HB2 . . 4.090 2.423 2.092 2.601 . 0 0 "[ . 1 . 2]" 1
287 1 41 GLN HE22 1 41 GLN QG . . 3.470 3.272 3.217 3.436 . 0 0 "[ . 1 . 2]" 1
288 1 55 VAL H 1 55 VAL HB . . 2.680 2.467 2.348 2.567 . 0 0 "[ . 1 . 2]" 1
289 1 51 LEU QD 1 55 VAL HB . . 3.160 2.826 2.643 3.043 . 0 0 "[ . 1 . 2]" 1
290 1 18 ARG HB3 1 21 TYR H . . 3.450 2.381 2.218 2.554 . 0 0 "[ . 1 . 2]" 1
291 1 18 ARG HB3 1 19 ASN H . . 5.500 3.363 3.179 4.107 . 0 0 "[ . 1 . 2]" 1
292 1 54 LYS H 1 54 LYS HA . . 2.890 2.822 2.808 2.840 . 0 0 "[ . 1 . 2]" 1
293 1 6 ILE HB 1 51 LEU QD . . 3.920 2.936 2.725 3.131 . 0 0 "[ . 1 . 2]" 1
294 1 6 ILE H 1 6 ILE HB . . 3.880 3.622 3.614 3.631 . 0 0 "[ . 1 . 2]" 1
295 1 6 ILE HB 1 7 ALA H . . 3.530 2.843 2.680 2.920 . 0 0 "[ . 1 . 2]" 1
296 1 14 TYR HB3 1 21 TYR QE . . 3.530 3.609 3.566 3.670 0.140 14 0 "[ . 1 . 2]" 1
297 1 14 TYR H 1 14 TYR HB3 . . 3.920 3.464 3.452 3.472 . 0 0 "[ . 1 . 2]" 1
298 1 6 ILE MG 1 29 LYS QE . . 3.970 3.742 2.713 4.019 0.049 4 0 "[ . 1 . 2]" 1
299 1 14 TYR HB3 1 46 CYS H . . 3.910 3.164 2.982 3.309 . 0 0 "[ . 1 . 2]" 1
300 1 38 TRP H 1 38 TRP HE3 . . 4.290 3.429 3.071 3.607 . 0 0 "[ . 1 . 2]" 1
301 1 20 ALA H 1 20 ALA MB . . 3.670 2.159 2.048 2.221 . 0 0 "[ . 1 . 2]" 1
302 1 20 ALA MB 1 21 TYR H . . 3.020 2.447 2.390 2.565 . 0 0 "[ . 1 . 2]" 1
303 1 22 CYS H 1 36 CYS HB2 . . 3.950 3.620 3.463 4.005 0.055 18 0 "[ . 1 . 2]" 1
304 1 42 TYR QE 1 58 LYS HG2 . . 4.180 3.655 3.326 3.928 . 0 0 "[ . 1 . 2]" 1
305 1 5 TYR QD 1 6 ILE H . . 3.900 3.931 3.737 4.128 0.228 18 0 "[ . 1 . 2]" 1
306 1 6 ILE H 1 48 CYS H . . 4.120 4.213 4.161 4.286 0.166 7 0 "[ . 1 . 2]" 1
307 1 6 ILE H 1 7 ALA H . . 4.680 4.608 4.596 4.620 . 0 0 "[ . 1 . 2]" 1
308 1 29 LYS H 1 29 LYS HB2 . . 2.400 2.265 2.192 2.375 . 0 0 "[ . 1 . 2]" 1
309 1 22 CYS HB3 1 23 ASP H . . 3.270 3.021 2.972 3.068 . 0 0 "[ . 1 . 2]" 1
310 1 21 TYR HB3 1 22 CYS H . . 3.140 2.477 2.419 2.577 . 0 0 "[ . 1 . 2]" 1
311 1 21 TYR H 1 21 TYR HB3 . . 2.730 2.358 2.315 2.401 . 0 0 "[ . 1 . 2]" 1
312 1 12 CYS HB3 1 13 ALA H . . 3.230 3.115 3.060 3.215 . 0 0 "[ . 1 . 2]" 1
313 1 64 ASN H 1 64 ASN HA . . 2.730 2.864 2.861 2.880 0.150 6 0 "[ . 1 . 2]" 1
314 1 7 ALA HA 1 14 TYR QE . . 3.840 3.974 3.929 4.024 0.184 20 0 "[ . 1 . 2]" 1
315 1 7 ALA HA 1 14 TYR QD . . 3.160 2.889 2.794 2.952 . 0 0 "[ . 1 . 2]" 1
316 1 7 ALA HA 1 8 ASP H . . 2.690 2.364 2.338 2.382 . 0 0 "[ . 1 . 2]" 1
317 1 46 CYS HA 1 46 CYS HB3 . . 2.980 3.005 2.997 3.017 0.037 18 0 "[ . 1 . 2]" 1
318 1 37 GLN H 1 46 CYS HA . . 3.690 3.482 3.275 3.795 0.105 16 0 "[ . 1 . 2]" 1
319 1 46 CYS HA 1 46 CYS HB2 . . 2.890 2.594 2.549 2.621 . 0 0 "[ . 1 . 2]" 1
320 1 62 LYS HA 1 63 CYS H . . 2.950 2.199 2.139 2.301 . 0 0 "[ . 1 . 2]" 1
321 1 60 SER HA 1 61 GLY H . . 3.540 2.393 2.142 3.511 . 0 0 "[ . 1 . 2]" 1
322 1 10 LYS HA 1 11 ASN H . . 3.220 2.997 2.992 3.012 . 0 0 "[ . 1 . 2]" 1
323 1 10 LYS H 1 10 LYS HA . . 2.840 2.934 2.933 2.935 0.095 3 0 "[ . 1 . 2]" 1
324 1 8 ASP HA 1 14 TYR QE . . 3.060 2.109 2.010 2.179 . 0 0 "[ . 1 . 2]" 1
325 1 8 ASP HA 1 9 ASP H . . 2.870 2.702 2.679 2.719 . 0 0 "[ . 1 . 2]" 1
326 1 52 PRO HB2 1 55 VAL MG2 . . 3.390 3.459 3.381 3.523 0.133 8 0 "[ . 1 . 2]" 1
327 1 52 PRO HB2 1 53 ASP H . . 3.980 3.396 3.339 3.455 . 0 0 "[ . 1 . 2]" 1
328 1 31 ALA HA 1 51 LEU HA . . 3.300 2.946 2.770 3.196 . 0 0 "[ . 1 . 2]" 1
329 1 31 ALA HA 1 32 GLU H . . 2.820 2.408 2.351 2.440 . 0 0 "[ . 1 . 2]" 1
330 1 31 ALA HA 1 33 SER H . . 4.670 4.253 4.192 4.283 . 0 0 "[ . 1 . 2]" 1
331 1 31 ALA HA 1 51 LEU QD . . 4.150 2.972 2.731 3.367 . 0 0 "[ . 1 . 2]" 1
332 1 57 ILE HA 1 57 ILE MG . . 2.640 2.206 2.161 2.238 . 0 0 "[ . 1 . 2]" 1
333 1 6 ILE HA 1 57 ILE HA . . 3.050 2.480 2.216 2.668 . 0 0 "[ . 1 . 2]" 1
334 1 7 ALA H 1 57 ILE HA . . 3.000 2.817 2.684 2.932 . 0 0 "[ . 1 . 2]" 1
335 1 57 ILE HA 1 58 LYS H . . 2.610 2.309 2.258 2.358 . 0 0 "[ . 1 . 2]" 1
336 1 7 ALA MB 1 57 ILE HA . . 3.380 2.994 2.901 3.097 . 0 0 "[ . 1 . 2]" 1
337 1 45 ALA H 1 45 ALA MB . . 3.070 2.579 2.280 2.890 . 0 0 "[ . 1 . 2]" 1
338 1 42 TYR QD 1 45 ALA MB . . 3.950 2.675 2.383 2.922 . 0 0 "[ . 1 . 2]" 1
339 1 5 TYR QD 1 45 ALA MB . . 2.820 2.652 2.260 2.989 0.169 18 0 "[ . 1 . 2]" 1
340 1 14 TYR H 1 45 ALA MB . . 3.870 3.539 3.280 3.841 . 0 0 "[ . 1 . 2]" 1
341 1 15 PHE QD 1 45 ALA MB . . 3.670 3.691 3.600 3.791 0.121 18 0 "[ . 1 . 2]" 1
342 1 42 TYR QE 1 45 ALA MB . . 3.790 4.000 3.901 4.184 0.394 9 0 "[ . 1 . 2]" 1
343 1 45 ALA MB 1 46 CYS H . . 2.890 2.888 2.817 2.936 0.046 19 0 "[ . 1 . 2]" 1
344 1 13 ALA MB 1 45 ALA MB . . 2.400 1.846 1.752 2.104 . 0 0 "[ . 1 . 2]" 1
345 1 16 CYS H 1 44 ASN QB . . 3.980 3.970 3.815 4.070 0.090 20 0 "[ . 1 . 2]" 1
346 1 16 CYS HA 1 21 TYR QE . . 4.010 3.091 2.895 3.379 . 0 0 "[ . 1 . 2]" 1
347 1 16 CYS HA 1 21 TYR QD . . 3.820 3.809 3.294 3.917 0.097 4 0 "[ . 1 . 2]" 1
348 1 19 ASN HA 1 36 CYS HB3 . . 3.080 3.176 3.096 3.299 0.219 3 0 "[ . 1 . 2]" 1
349 1 19 ASN HA 1 22 CYS H . . 4.000 3.676 3.610 3.816 . 0 0 "[ . 1 . 2]" 1
350 1 19 ASN HA 1 36 CYS HB2 . . 2.980 2.462 1.960 2.630 . 0 0 "[ . 1 . 2]" 1
351 1 50 LYS H 1 50 LYS HG3 . . 3.560 3.791 3.760 3.839 0.279 5 0 "[ . 1 . 2]" 1
352 1 23 ASP H 1 35 TYR H . . 5.270 5.189 5.049 5.318 0.048 7 0 "[ . 1 . 2]" 1
353 1 23 ASP H 1 34 GLY H . . 5.330 5.123 4.987 5.254 . 0 0 "[ . 1 . 2]" 1
354 1 5 TYR QD 1 42 TYR QE . . 3.010 1.951 1.868 2.064 . 0 0 "[ . 1 . 2]" 1
355 1 53 ASP H 1 53 ASP HB3 . . 3.100 2.978 2.957 2.992 . 0 0 "[ . 1 . 2]" 1
356 1 53 ASP HB3 1 54 LYS H . . 3.220 2.987 2.955 3.030 . 0 0 "[ . 1 . 2]" 1
357 1 34 GLY HA2 1 48 CYS HA . . 3.380 3.025 2.854 3.392 0.012 3 0 "[ . 1 . 2]" 1
358 1 34 GLY HA2 1 49 TYR H . . 4.160 3.865 3.750 4.059 . 0 0 "[ . 1 . 2]" 1
359 1 50 LYS H 1 50 LYS HG2 . . 3.390 2.352 2.326 2.402 . 0 0 "[ . 1 . 2]" 1
360 1 58 LYS HA 1 59 VAL H . . 2.730 2.181 2.143 2.211 . 0 0 "[ . 1 . 2]" 1
361 1 7 ALA MB 1 58 LYS HA . . 3.280 2.624 2.279 2.914 . 0 0 "[ . 1 . 2]" 1
362 1 51 LEU HB3 1 57 ILE MG . . 3.890 3.715 3.480 3.922 0.032 9 0 "[ . 1 . 2]" 1
363 1 1 VAL MG1 1 2 ARG H . . 3.640 3.283 3.255 3.334 . 0 0 "[ . 1 . 2]" 1
364 1 1 VAL MG1 1 53 ASP H . . 3.810 3.383 3.269 3.448 . 0 0 "[ . 1 . 2]" 1
365 1 1 VAL MG1 1 51 LEU H . . 4.830 4.071 4.034 4.156 . 0 0 "[ . 1 . 2]" 1
366 1 2 ARG H 1 2 ARG HB2 . . 3.920 3.987 3.940 4.020 0.100 16 0 "[ . 1 . 2]" 1
367 1 56 PRO HA 1 57 ILE H . . 2.460 2.344 2.300 2.401 . 0 0 "[ . 1 . 2]" 1
368 1 57 ILE H 1 57 ILE HG12 . . 3.230 2.759 2.640 2.871 . 0 0 "[ . 1 . 2]" 1
369 1 27 LYS QB 1 28 LYS H . . 2.690 2.665 2.538 2.753 0.063 5 0 "[ . 1 . 2]" 1
370 1 27 LYS H 1 27 LYS QB . . 2.410 2.245 2.213 2.290 . 0 0 "[ . 1 . 2]" 1
371 1 14 TYR QE 1 25 GLU QG . . 3.300 3.277 3.131 3.341 0.041 20 0 "[ . 1 . 2]" 1
372 1 21 TYR QE 1 25 GLU QG . . 3.250 2.979 2.913 3.042 . 0 0 "[ . 1 . 2]" 1
373 1 10 LYS H 1 10 LYS HG3 . . 3.310 3.091 2.799 3.310 . 0 0 "[ . 1 . 2]" 1
374 1 47 TRP HE1 1 49 TYR QE . . 3.500 2.787 2.707 2.839 . 0 0 "[ . 1 . 2]" 1
375 1 11 ASN H 1 11 ASN HB2 . . 3.220 2.979 2.950 3.034 . 0 0 "[ . 1 . 2]" 1
376 1 63 CYS HB2 1 64 ASN H . . 4.220 3.939 2.380 4.455 0.235 17 0 "[ . 1 . 2]" 1
377 1 31 ALA MB 1 48 CYS HA . . 3.640 3.846 3.756 3.909 0.269 11 0 "[ . 1 . 2]" 1
378 1 31 ALA MB 1 32 GLU H . . 2.620 2.438 2.337 2.545 . 0 0 "[ . 1 . 2]" 1
379 1 27 LYS H 1 31 ALA MB . . 3.230 3.433 3.387 3.506 0.276 17 0 "[ . 1 . 2]" 1
380 1 31 ALA MB 1 49 TYR H . . 3.330 2.788 2.518 2.934 . 0 0 "[ . 1 . 2]" 1
381 1 31 ALA MB 1 33 SER H . . 2.830 2.826 2.638 2.893 0.063 11 0 "[ . 1 . 2]" 1
382 1 31 ALA H 1 31 ALA MB . . 2.600 2.202 2.125 2.314 . 0 0 "[ . 1 . 2]" 1
383 1 31 ALA MB 1 51 LEU QD . . 2.440 1.828 1.794 1.881 . 0 0 "[ . 1 . 2]" 1
384 1 32 GLU H 1 32 GLU HB2 . . 2.480 2.514 2.469 2.545 0.065 1 0 "[ . 1 . 2]" 1
385 1 4 GLY HA2 1 5 TYR QD . . 4.170 4.345 4.199 4.525 0.355 8 0 "[ . 1 . 2]" 1
386 1 4 GLY HA2 1 5 TYR H . . 2.720 2.611 2.549 2.687 . 0 0 "[ . 1 . 2]" 1
387 1 48 CYS HA 1 48 CYS HB3 . . 2.720 2.531 2.481 2.645 . 0 0 "[ . 1 . 2]" 1
388 1 48 CYS HB3 1 51 LEU QD . . 3.380 2.290 2.131 2.400 . 0 0 "[ . 1 . 2]" 1
389 1 31 ALA MB 1 48 CYS HB3 . . 2.670 2.234 2.105 2.544 . 0 0 "[ . 1 . 2]" 1
390 1 41 GLN HB3 1 42 TYR QD . . 5.240 3.589 2.827 4.691 . 0 0 "[ . 1 . 2]" 1
391 1 41 GLN H 1 41 GLN HB3 . . 3.830 2.758 2.265 3.533 . 0 0 "[ . 1 . 2]" 1
392 1 41 GLN HB3 1 42 TYR H . . 4.100 2.983 1.858 4.173 0.073 19 0 "[ . 1 . 2]" 1
393 1 41 GLN HB3 1 42 TYR QE . . 4.090 3.395 2.776 4.247 0.157 9 0 "[ . 1 . 2]" 1
394 1 18 ARG QD 1 20 ALA MB . . 3.430 3.337 2.963 3.474 0.044 5 0 "[ . 1 . 2]" 1
395 1 18 ARG HB2 1 21 TYR H . . 3.750 3.559 3.335 4.108 0.358 18 0 "[ . 1 . 2]" 1
396 1 18 ARG HB2 1 19 ASN H . . 5.500 4.334 4.225 4.437 . 0 0 "[ . 1 . 2]" 1
397 1 53 ASP H 1 54 LYS H . . 3.550 2.797 2.764 2.818 . 0 0 "[ . 1 . 2]" 1
398 1 6 ILE MG 1 48 CYS H . . 4.550 3.474 3.377 3.642 . 0 0 "[ . 1 . 2]" 1
399 1 6 ILE H 1 6 ILE MG . . 2.900 2.108 2.080 2.139 . 0 0 "[ . 1 . 2]" 1
400 1 6 ILE MG 1 46 CYS H . . 5.140 5.148 5.055 5.185 0.045 17 0 "[ . 1 . 2]" 1
401 1 6 ILE HG12 1 14 TYR QD . . 3.760 3.421 3.364 3.541 . 0 0 "[ . 1 . 2]" 1
402 1 6 ILE H 1 6 ILE HG12 . . 2.770 2.481 2.392 2.526 . 0 0 "[ . 1 . 2]" 1
403 1 14 TYR H 1 14 TYR HB2 . . 3.100 2.152 2.139 2.160 . 0 0 "[ . 1 . 2]" 1
404 1 6 ILE H 1 14 TYR HB2 . . 4.350 3.987 3.876 4.077 . 0 0 "[ . 1 . 2]" 1
405 1 6 ILE MG 1 48 CYS HB3 . . 3.670 3.472 3.185 3.624 . 0 0 "[ . 1 . 2]" 1
406 1 14 TYR HB2 1 46 CYS H . . 3.700 2.757 2.507 2.907 . 0 0 "[ . 1 . 2]" 1
407 1 20 ALA HA 1 23 ASP HB3 . . 2.930 2.867 2.781 2.954 0.024 18 0 "[ . 1 . 2]" 1
408 1 20 ALA HA 1 22 CYS H . . 4.910 4.643 4.471 4.735 . 0 0 "[ . 1 . 2]" 1
409 1 20 ALA HA 1 23 ASP HB2 . . 3.110 3.226 3.189 3.275 0.165 18 0 "[ . 1 . 2]" 1
410 1 20 ALA HA 1 23 ASP H . . 3.790 3.582 3.497 3.633 . 0 0 "[ . 1 . 2]" 1
411 1 22 CYS H 1 35 TYR HA . . 4.450 4.343 4.098 4.537 0.087 20 0 "[ . 1 . 2]" 1
412 1 23 ASP HB2 1 35 TYR HA . . 3.750 3.654 3.411 3.799 0.049 20 0 "[ . 1 . 2]" 1
413 1 22 CYS HB3 1 35 TYR HA . . 3.310 2.625 2.309 2.953 . 0 0 "[ . 1 . 2]" 1
414 1 23 ASP H 1 35 TYR HA . . 3.210 3.122 2.777 3.350 0.140 20 0 "[ . 1 . 2]" 1
415 1 22 CYS HB2 1 35 TYR HA . . 3.040 2.569 2.324 2.755 . 0 0 "[ . 1 . 2]" 1
416 1 36 CYS HA 1 37 GLN H . . 2.500 2.234 2.139 2.353 . 0 0 "[ . 1 . 2]" 1
417 1 36 CYS HA 1 46 CYS HA . . 3.120 2.803 2.607 3.024 . 0 0 "[ . 1 . 2]" 1
418 1 42 TYR QD 1 58 LYS HE3 . . 4.030 3.317 2.669 4.038 0.008 16 0 "[ . 1 . 2]" 1
419 1 42 TYR QE 1 58 LYS HE3 . . 3.600 3.552 3.217 3.899 0.299 16 0 "[ . 1 . 2]" 1
420 1 2 ARG HD3 1 57 ILE MD . . 3.940 3.516 2.555 3.955 0.015 11 0 "[ . 1 . 2]" 1
421 1 29 LYS HB3 1 51 LEU QD . . 3.970 3.168 2.843 3.499 . 0 0 "[ . 1 . 2]" 1
422 1 29 LYS HB3 1 55 VAL MG2 . . 2.670 2.400 1.957 2.749 0.079 6 0 "[ . 1 . 2]" 1
423 1 22 CYS H 1 22 CYS HB2 . . 2.750 2.159 2.141 2.177 . 0 0 "[ . 1 . 2]" 1
424 1 22 CYS HB2 1 23 ASP H . . 2.840 2.732 2.685 2.797 . 0 0 "[ . 1 . 2]" 1
425 1 21 TYR H 1 21 TYR HB2 . . 2.780 2.717 2.668 2.767 . 0 0 "[ . 1 . 2]" 1
426 1 12 CYS HB2 1 13 ALA H . . 4.270 4.176 4.086 4.321 0.051 8 0 "[ . 1 . 2]" 1
427 1 12 CYS H 1 12 CYS HB2 . . 2.690 2.394 2.238 2.464 . 0 0 "[ . 1 . 2]" 1
428 1 37 GLN HB3 1 37 GLN HE22 . . 4.070 3.987 3.718 4.328 0.258 19 0 "[ . 1 . 2]" 1
429 1 35 TYR QE 1 37 GLN HB3 . . 3.550 3.267 2.432 3.703 0.153 3 0 "[ . 1 . 2]" 1
430 1 5 TYR QE 1 37 GLN HB3 . . 2.660 2.383 1.950 2.874 0.214 16 0 "[ . 1 . 2]" 1
431 1 14 TYR H 1 46 CYS H . . 4.440 3.199 3.020 3.356 . 0 0 "[ . 1 . 2]" 1
432 1 46 CYS H 1 47 TRP H . . 4.450 4.531 4.474 4.565 0.115 18 0 "[ . 1 . 2]" 1
433 1 10 LYS H 1 12 CYS H . . 3.100 3.202 3.175 3.219 0.119 5 0 "[ . 1 . 2]" 1
434 1 57 ILE H 1 58 LYS H . . 4.410 4.484 4.460 4.499 0.089 1 0 "[ . 1 . 2]" 1
435 1 45 ALA HA 1 46 CYS H . . 2.470 2.200 2.184 2.221 . 0 0 "[ . 1 . 2]" 1
436 1 16 CYS H 1 45 ALA HA . . 3.210 3.486 3.344 3.552 0.342 15 0 "[ . 1 . 2]" 1
437 1 38 TRP H 1 38 TRP HD1 . . 3.640 3.703 3.641 3.785 0.145 2 0 "[ . 1 . 2]" 1
438 1 59 VAL H 1 59 VAL MG2 . . 2.810 2.143 2.089 2.251 . 0 0 "[ . 1 . 2]" 1
439 1 59 VAL MG2 1 60 SER H . . 4.210 3.757 3.347 4.202 . 0 0 "[ . 1 . 2]" 1
440 1 11 ASN HD22 1 59 VAL H . . 3.270 3.125 2.907 3.290 0.020 5 0 "[ . 1 . 2]" 1
441 1 44 ASN H 1 44 ASN QB . . 2.990 2.242 2.162 2.494 . 0 0 "[ . 1 . 2]" 1
442 1 59 VAL HA 1 59 VAL MG1 . . 2.660 2.161 2.128 2.197 . 0 0 "[ . 1 . 2]" 1
443 1 59 VAL HA 1 60 SER H . . 2.900 2.314 2.156 2.549 . 0 0 "[ . 1 . 2]" 1
444 1 59 VAL HA 1 59 VAL MG2 . . 3.110 3.184 3.178 3.197 0.087 12 0 "[ . 1 . 2]" 1
445 1 6 ILE MD 1 26 CYS HA . . 3.760 3.594 3.475 3.683 . 0 0 "[ . 1 . 2]" 1
446 1 26 CYS HA 1 29 LYS H . . 3.580 3.616 3.541 3.751 0.171 5 0 "[ . 1 . 2]" 1
447 1 26 CYS HA 1 31 ALA MB . . 2.990 2.912 2.856 3.016 0.026 14 0 "[ . 1 . 2]" 1
448 1 52 PRO HG3 1 55 VAL MG2 . . 3.360 2.732 2.602 2.843 . 0 0 "[ . 1 . 2]" 1
449 1 53 ASP H 1 53 ASP HB2 . . 3.150 2.179 2.175 2.188 . 0 0 "[ . 1 . 2]" 1
450 1 53 ASP HB2 1 54 LYS H . . 3.760 3.772 3.756 3.788 0.028 2 0 "[ . 1 . 2]" 1
451 1 1 VAL MG1 1 50 LYS HB3 . . 2.540 2.695 2.673 2.753 0.213 15 0 "[ . 1 . 2]" 1
452 1 5 TYR H 1 58 LYS H . . 4.330 4.358 4.271 4.404 0.074 2 0 "[ . 1 . 2]" 1
453 1 2 ARG HD2 1 57 ILE MD . . 3.310 3.242 2.688 3.412 0.102 20 0 "[ . 1 . 2]" 1
454 1 2 ARG H 1 51 LEU HB2 . . 4.200 3.275 3.228 3.332 . 0 0 "[ . 1 . 2]" 1
455 1 51 LEU H 1 51 LEU HB2 . . 2.680 2.187 2.173 2.209 . 0 0 "[ . 1 . 2]" 1
456 1 1 VAL MG2 1 2 ARG H . . 3.700 3.546 3.474 3.613 . 0 0 "[ . 1 . 2]" 1
457 1 1 VAL MG2 1 51 LEU H . . 4.560 4.598 4.566 4.635 0.075 15 0 "[ . 1 . 2]" 1
458 1 29 LYS H 1 51 LEU QD . . 4.840 4.788 4.641 4.895 0.055 12 0 "[ . 1 . 2]" 1
459 1 51 LEU H 1 51 LEU QD . . 3.660 3.418 3.389 3.440 . 0 0 "[ . 1 . 2]" 1
460 1 31 ALA H 1 51 LEU QD . . 3.480 3.334 3.071 3.678 0.198 7 0 "[ . 1 . 2]" 1
461 1 2 ARG H 1 2 ARG HG3 . . 3.640 2.761 2.473 3.158 . 0 0 "[ . 1 . 2]" 1
462 1 55 VAL HA 1 56 PRO HD3 . . 3.030 2.401 2.386 2.426 . 0 0 "[ . 1 . 2]" 1
463 1 35 TYR QD 1 36 CYS H . . 3.400 3.133 2.693 3.430 0.030 17 0 "[ . 1 . 2]" 1
464 1 35 TYR H 1 35 TYR QD . . 2.970 2.957 1.925 3.348 0.378 16 0 "[ . 1 . 2]" 1
465 1 56 PRO HB3 1 57 ILE H . . 3.400 3.533 3.452 3.601 0.201 10 0 "[ . 1 . 2]" 1
466 1 41 GLN QG 1 42 TYR QD . . 3.580 3.100 2.174 3.922 0.342 9 0 "[ . 1 . 2]" 1
467 1 41 GLN QG 1 42 TYR QE . . 3.390 3.116 2.065 3.498 0.108 13 0 "[ . 1 . 2]" 1
468 1 57 ILE H 1 57 ILE HB . . 3.630 3.769 3.734 3.793 0.163 2 0 "[ . 1 . 2]" 1
469 1 57 ILE HB 1 58 LYS H . . 2.770 2.614 2.485 2.758 . 0 0 "[ . 1 . 2]" 1
470 1 58 LYS HG3 1 59 VAL H . . 3.910 2.923 2.760 3.182 . 0 0 "[ . 1 . 2]" 1
471 1 29 LYS HD2 1 55 VAL MG1 . . 2.940 2.560 1.982 3.039 0.099 6 0 "[ . 1 . 2]" 1
472 1 28 LYS H 1 28 LYS HA . . 2.860 2.805 2.783 2.816 . 0 0 "[ . 1 . 2]" 1
473 1 28 LYS HA 1 29 LYS H . . 3.390 3.464 3.452 3.504 0.114 5 0 "[ . 1 . 2]" 1
474 1 28 LYS HA 1 30 GLY H . . 4.160 3.578 3.464 4.184 0.024 5 0 "[ . 1 . 2]" 1
475 1 28 LYS H 1 28 LYS HB2 . . 2.900 2.395 2.285 3.407 0.507 17 1 "[ . 1 . + 2]" 1
476 1 42 TYR QE 1 60 SER HB3 . . 4.580 4.392 3.259 4.742 0.162 2 0 "[ . 1 . 2]" 1
477 1 60 SER HB3 1 61 GLY H . . 3.810 3.784 3.499 4.049 0.239 2 0 "[ . 1 . 2]" 1
478 1 25 GLU HB2 1 26 CYS H . . 3.080 2.856 2.811 2.923 . 0 0 "[ . 1 . 2]" 1
479 1 14 TYR QE 1 25 GLU HB2 . . 3.770 4.007 3.956 4.039 0.269 18 0 "[ . 1 . 2]" 1
480 1 6 ILE MD 1 25 GLU HB2 . . 3.150 3.217 3.154 3.283 0.133 12 0 "[ . 1 . 2]" 1
481 1 25 GLU H 1 25 GLU HB2 . . 2.830 2.780 2.757 2.793 . 0 0 "[ . 1 . 2]" 1
482 1 10 LYS H 1 10 LYS HG2 . . 3.170 3.017 2.721 3.172 0.002 8 0 "[ . 1 . 2]" 1
483 1 49 TYR H 1 49 TYR QD . . 3.330 3.334 3.220 3.399 0.069 7 0 "[ . 1 . 2]" 1
484 1 49 TYR QD 1 50 LYS H . . 3.990 3.214 3.101 3.312 . 0 0 "[ . 1 . 2]" 1
485 1 37 GLN HE22 1 37 GLN HG2 . . 3.920 3.742 3.449 4.099 0.179 9 0 "[ . 1 . 2]" 1
486 1 37 GLN HG2 1 38 TRP H . . 3.530 3.700 3.461 3.815 0.285 13 0 "[ . 1 . 2]" 1
487 1 35 TYR QE 1 37 GLN HG2 . . 3.910 4.100 3.865 4.363 0.453 19 0 "[ . 1 . 2]" 1
488 1 5 TYR QE 1 37 GLN HG2 . . 3.670 3.814 3.595 4.059 0.389 18 0 "[ . 1 . 2]" 1
489 1 13 ALA H 1 13 ALA MB . . 2.800 2.040 2.025 2.089 . 0 0 "[ . 1 . 2]" 1
490 1 13 ALA MB 1 15 PHE QE . . 3.980 2.513 2.235 2.696 . 0 0 "[ . 1 . 2]" 1
491 1 13 ALA MB 1 42 TYR QD . . 3.760 3.048 2.794 3.382 . 0 0 "[ . 1 . 2]" 1
492 1 5 TYR QD 1 13 ALA MB . . 4.210 4.016 3.654 4.251 0.041 13 0 "[ . 1 . 2]" 1
493 1 13 ALA MB 1 14 TYR H . . 2.840 2.957 2.910 3.000 0.160 18 0 "[ . 1 . 2]" 1
494 1 13 ALA MB 1 15 PHE QD . . 4.240 3.080 2.860 3.209 . 0 0 "[ . 1 . 2]" 1
495 1 13 ALA MB 1 42 TYR QE . . 4.150 4.173 3.978 4.243 0.093 15 0 "[ . 1 . 2]" 1
496 1 13 ALA MB 1 46 CYS H . . 4.930 3.780 3.587 3.919 . 0 0 "[ . 1 . 2]" 1
497 1 13 ALA MB 1 15 PHE HZ . . 4.740 4.060 3.806 4.327 . 0 0 "[ . 1 . 2]" 1
498 1 54 LYS QB 1 55 VAL H . . 3.640 2.722 2.474 3.497 . 0 0 "[ . 1 . 2]" 1
499 1 54 LYS H 1 54 LYS QB . . 2.560 2.406 2.233 2.559 . 0 0 "[ . 1 . 2]" 1
500 1 56 PRO HB2 1 57 ILE H . . 3.760 2.764 2.612 2.886 . 0 0 "[ . 1 . 2]" 1
501 1 15 PHE H 1 15 PHE HB2 . . 2.950 2.689 2.574 2.722 . 0 0 "[ . 1 . 2]" 1
502 1 8 ASP HB2 1 9 ASP H . . 2.550 1.885 1.874 1.900 . 0 0 "[ . 1 . 2]" 1
503 1 8 ASP H 1 8 ASP HB2 . . 4.010 3.650 3.631 3.662 . 0 0 "[ . 1 . 2]" 1
504 1 4 GLY HA3 1 57 ILE MD . . 3.150 3.226 3.169 3.270 0.120 3 0 "[ . 1 . 2]" 1
505 1 4 GLY HA3 1 57 ILE MG . . 3.080 2.865 2.675 2.989 . 0 0 "[ . 1 . 2]" 1
506 1 4 GLY H 1 4 GLY HA3 . . 2.900 2.869 2.860 2.892 . 0 0 "[ . 1 . 2]" 1
507 1 4 GLY HA3 1 47 TRP HZ3 . . 3.750 3.951 3.854 4.022 0.272 16 0 "[ . 1 . 2]" 1
508 1 4 GLY HA3 1 5 TYR H . . 2.650 2.515 2.445 2.576 . 0 0 "[ . 1 . 2]" 1
509 1 5 TYR HB2 1 42 TYR QE . . 4.050 3.158 2.607 3.785 . 0 0 "[ . 1 . 2]" 1
510 1 5 TYR H 1 5 TYR HB2 . . 2.990 2.486 2.393 2.631 . 0 0 "[ . 1 . 2]" 1
511 1 5 TYR HB2 1 58 LYS H . . 3.700 3.110 2.877 3.341 . 0 0 "[ . 1 . 2]" 1
512 1 46 CYS H 1 46 CYS HB2 . . 3.120 2.305 2.236 2.386 . 0 0 "[ . 1 . 2]" 1
513 1 3 ASP HB2 1 47 TRP HZ2 . . 2.730 2.719 2.554 2.792 0.062 1 0 "[ . 1 . 2]" 1
514 1 3 ASP H 1 3 ASP HB2 . . 2.820 2.848 2.801 2.878 0.058 14 0 "[ . 1 . 2]" 1
515 1 3 ASP HB2 1 47 TRP HH2 . . 3.590 3.222 2.711 3.665 0.075 20 0 "[ . 1 . 2]" 1
516 1 7 ALA MB 1 11 ASN H . . 3.520 3.531 3.473 3.568 0.048 10 0 "[ . 1 . 2]" 1
517 1 7 ALA MB 1 14 TYR QD . . 4.410 4.391 4.319 4.453 0.043 12 0 "[ . 1 . 2]" 1
518 1 7 ALA H 1 7 ALA MB . . 2.750 2.412 2.348 2.439 . 0 0 "[ . 1 . 2]" 1
519 1 7 ALA MB 1 8 ASP H . . 3.000 2.452 2.417 2.508 . 0 0 "[ . 1 . 2]" 1
520 1 7 ALA MB 1 58 LYS H . . 3.280 2.927 2.790 3.059 . 0 0 "[ . 1 . 2]" 1
521 1 41 GLN H 1 41 GLN HB2 . . 3.210 2.644 2.094 3.588 0.378 19 0 "[ . 1 . 2]" 1
522 1 41 GLN HB2 1 42 TYR H . . 4.140 3.609 2.174 4.392 0.252 6 0 "[ . 1 . 2]" 1
523 1 24 GLU HA 1 26 CYS H . . 4.180 4.183 4.112 4.205 0.025 19 0 "[ . 1 . 2]" 1
524 1 24 GLU HA 1 28 LYS H . . 4.150 4.021 3.903 4.188 0.038 7 0 "[ . 1 . 2]" 1
525 1 24 GLU HA 1 27 LYS H . . 4.170 4.024 3.933 4.075 . 0 0 "[ . 1 . 2]" 1
526 1 24 GLU HA 1 27 LYS QB . . 3.360 3.439 3.387 3.487 0.127 14 0 "[ . 1 . 2]" 1
527 1 13 ALA HA 1 14 TYR H . . 3.020 2.204 2.188 2.225 . 0 0 "[ . 1 . 2]" 1
528 1 13 ALA HA 1 14 TYR QD . . 3.900 3.694 3.662 3.772 . 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 12
_Distance_constraint_stats_list.Viol_count 116
_Distance_constraint_stats_list.Viol_total 57.197
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0173
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0119
_Distance_constraint_stats_list.Viol_average_violations_only 0.0247
_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 12 CYS 0.361 0.058 13 0 "[ . 1 . 2]"
1 16 CYS 0.539 0.029 7 0 "[ . 1 . 2]"
1 22 CYS 0.941 0.038 19 0 "[ . 1 . 2]"
1 26 CYS 1.019 0.091 12 0 "[ . 1 . 2]"
1 36 CYS 0.539 0.029 7 0 "[ . 1 . 2]"
1 46 CYS 0.941 0.038 19 0 "[ . 1 . 2]"
1 48 CYS 1.019 0.091 12 0 "[ . 1 . 2]"
1 63 CYS 0.361 0.058 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 CYS SG 1 63 CYS SG . . 2.100 1.994 1.959 2.046 . 0 0 "[ . 1 . 2]" 2
2 1 12 CYS SG 1 63 CYS CB . . 3.100 3.057 2.993 3.112 0.012 10 0 "[ . 1 . 2]" 2
3 1 12 CYS CB 1 63 CYS SG . . 3.100 3.113 3.057 3.158 0.058 13 0 "[ . 1 . 2]" 2
4 1 16 CYS SG 1 36 CYS SG . . 2.100 2.006 1.989 2.118 0.018 18 0 "[ . 1 . 2]" 2
5 1 16 CYS SG 1 36 CYS CB . . 3.100 3.097 2.982 3.118 0.018 9 0 "[ . 1 . 2]" 2
6 1 16 CYS CB 1 36 CYS SG . . 3.100 3.120 3.113 3.129 0.029 7 0 "[ . 1 . 2]" 2
7 1 22 CYS SG 1 46 CYS SG . . 2.100 2.131 2.124 2.138 0.038 19 0 "[ . 1 . 2]" 2
8 1 22 CYS SG 1 46 CYS CB . . 3.100 3.111 3.017 3.127 0.027 13 0 "[ . 1 . 2]" 2
9 1 22 CYS CB 1 46 CYS SG . . 3.100 2.959 2.952 2.967 . 0 0 "[ . 1 . 2]" 2
10 1 26 CYS SG 1 48 CYS SG . . 2.100 1.937 1.909 1.954 . 0 0 "[ . 1 . 2]" 2
11 1 26 CYS SG 1 48 CYS CB . . 3.100 3.151 3.135 3.191 0.091 12 0 "[ . 1 . 2]" 2
12 1 26 CYS CB 1 48 CYS SG . . 3.100 3.054 2.997 3.101 0.001 8 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 75
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 148.161
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0122
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.0242
_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 ARG 0.378 0.030 5 0 "[ . 1 . 2]"
1 4 GLY 1.634 0.061 14 0 "[ . 1 . 2]"
1 5 TYR 0.005 0.005 3 0 "[ . 1 . 2]"
1 6 ILE 0.967 0.054 10 0 "[ . 1 . 2]"
1 7 ALA 0.196 0.023 20 0 "[ . 1 . 2]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 0.237 0.024 11 0 "[ . 1 . 2]"
1 18 ARG 0.881 0.074 12 0 "[ . 1 . 2]"
1 19 ASN 0.057 0.040 18 0 "[ . 1 . 2]"
1 20 ALA 0.572 0.043 14 0 "[ . 1 . 2]"
1 21 TYR 0.930 0.058 20 0 "[ . 1 . 2]"
1 22 CYS 0.881 0.074 12 0 "[ . 1 . 2]"
1 23 ASP 0.647 0.040 18 0 "[ . 1 . 2]"
1 24 GLU 0.572 0.043 14 0 "[ . 1 . 2]"
1 25 GLU 0.930 0.058 20 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LYS 0.593 0.031 14 0 "[ . 1 . 2]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.004 0.003 5 0 "[ . 1 . 2]"
1 32 GLU 0.839 0.039 5 0 "[ . 1 . 2]"
1 35 TYR 0.280 0.038 19 0 "[ . 1 . 2]"
1 40 GLY 0.075 0.016 6 0 "[ . 1 . 2]"
1 43 GLY 0.075 0.016 6 0 "[ . 1 . 2]"
1 46 CYS 0.730 0.054 10 0 "[ . 1 . 2]"
1 47 TRP 0.280 0.038 19 0 "[ . 1 . 2]"
1 48 CYS 1.634 0.061 14 0 "[ . 1 . 2]"
1 49 TYR 0.839 0.039 5 0 "[ . 1 . 2]"
1 51 LEU 0.378 0.030 5 0 "[ . 1 . 2]"
1 52 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 PRO 0.196 0.023 20 0 "[ . 1 . 2]"
1 58 LYS 0.005 0.005 3 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 2 ARG H 1 51 LEU O . . 2.200 2.219 2.206 2.230 0.030 5 0 "[ . 1 . 2]" 3
2 1 2 ARG H 1 51 LEU C . . 3.300 3.064 3.046 3.079 . 0 0 "[ . 1 . 2]" 3
3 1 2 ARG N 1 51 LEU O . . 3.300 3.039 3.013 3.075 . 0 0 "[ . 1 . 2]" 3
4 1 4 GLY H 1 48 CYS O . . 2.200 2.240 2.229 2.258 0.058 12 0 "[ . 1 . 2]" 3
5 1 4 GLY H 1 48 CYS C . . 3.300 3.341 3.320 3.361 0.061 14 0 "[ . 1 . 2]" 3
6 1 4 GLY N 1 48 CYS O . . 3.300 3.156 3.144 3.179 . 0 0 "[ . 1 . 2]" 3
7 1 6 ILE H 1 46 CYS O . . 2.200 2.174 2.133 2.209 0.009 5 0 "[ . 1 . 2]" 3
8 1 6 ILE H 1 46 CYS C . . 3.300 3.336 3.314 3.354 0.054 10 0 "[ . 1 . 2]" 3
9 1 6 ILE N 1 46 CYS O . . 3.300 3.063 3.015 3.102 . 0 0 "[ . 1 . 2]" 3
10 1 7 ALA H 1 56 PRO O . . 2.200 2.205 2.150 2.223 0.023 20 0 "[ . 1 . 2]" 3
11 1 7 ALA H 1 56 PRO C . . 3.300 3.275 3.252 3.307 0.007 7 0 "[ . 1 . 2]" 3
12 1 7 ALA N 1 56 PRO O . . 3.300 3.096 3.009 3.139 . 0 0 "[ . 1 . 2]" 3
13 1 8 ASP H 1 12 CYS O . . 2.200 1.952 1.858 2.047 . 0 0 "[ . 1 . 2]" 3
14 1 8 ASP H 1 12 CYS C . . 3.300 2.905 2.821 2.978 . 0 0 "[ . 1 . 2]" 3
15 1 8 ASP N 1 12 CYS O . . 3.300 2.799 2.705 2.889 . 0 0 "[ . 1 . 2]" 3
16 1 8 ASP O 1 11 ASN H . . 2.200 1.955 1.928 1.992 . 0 0 "[ . 1 . 2]" 3
17 1 8 ASP C 1 11 ASN H . . 3.300 2.856 2.831 2.885 . 0 0 "[ . 1 . 2]" 3
18 1 8 ASP O 1 11 ASN N . . 3.300 2.770 2.748 2.812 . 0 0 "[ . 1 . 2]" 3
19 1 6 ILE O 1 14 TYR H . . 2.200 2.127 2.093 2.178 . 0 0 "[ . 1 . 2]" 3
20 1 6 ILE C 1 14 TYR H . . 3.300 3.312 3.301 3.324 0.024 11 0 "[ . 1 . 2]" 3
21 1 6 ILE O 1 14 TYR N . . 3.300 3.027 2.998 3.081 . 0 0 "[ . 1 . 2]" 3
22 1 18 ARG O 1 22 CYS H . . 2.200 2.188 2.134 2.211 0.011 12 0 "[ . 1 . 2]" 3
23 1 18 ARG C 1 22 CYS H . . 3.300 3.342 3.317 3.374 0.074 12 0 "[ . 1 . 2]" 3
24 1 18 ARG O 1 22 CYS N . . 3.300 3.151 3.105 3.175 . 0 0 "[ . 1 . 2]" 3
25 1 19 ASN O 1 23 ASP H . . 2.200 2.029 1.929 2.203 0.003 7 0 "[ . 1 . 2]" 3
26 1 19 ASN C 1 23 ASP H . . 3.300 3.223 3.141 3.340 0.040 18 0 "[ . 1 . 2]" 3
27 1 19 ASN O 1 23 ASP N . . 3.300 3.004 2.908 3.170 . 0 0 "[ . 1 . 2]" 3
28 1 20 ALA O 1 24 GLU H . . 2.200 2.199 2.188 2.206 0.006 17 0 "[ . 1 . 2]" 3
29 1 20 ALA C 1 24 GLU H . . 3.300 3.327 3.317 3.343 0.043 14 0 "[ . 1 . 2]" 3
30 1 20 ALA O 1 24 GLU N . . 3.300 3.071 3.054 3.099 . 0 0 "[ . 1 . 2]" 3
31 1 21 TYR O 1 25 GLU H . . 2.200 2.157 2.131 2.176 . 0 0 "[ . 1 . 2]" 3
32 1 21 TYR C 1 25 GLU H . . 3.300 3.347 3.334 3.358 0.058 20 0 "[ . 1 . 2]" 3
33 1 21 TYR O 1 25 GLU N . . 3.300 3.126 3.099 3.145 . 0 0 "[ . 1 . 2]" 3
34 1 22 CYS O 1 26 CYS H . . 2.200 1.786 1.741 1.862 . 0 0 "[ . 1 . 2]" 3
35 1 22 CYS C 1 26 CYS H . . 3.300 2.982 2.943 3.049 . 0 0 "[ . 1 . 2]" 3
36 1 22 CYS O 1 26 CYS N . . 3.300 2.688 2.639 2.764 . 0 0 "[ . 1 . 2]" 3
37 1 23 ASP O 1 27 LYS H . . 2.200 2.221 2.214 2.227 0.027 7 0 "[ . 1 . 2]" 3
38 1 23 ASP C 1 27 LYS H . . 3.300 3.304 3.268 3.331 0.031 14 0 "[ . 1 . 2]" 3
39 1 23 ASP O 1 27 LYS N . . 3.300 3.180 3.164 3.204 . 0 0 "[ . 1 . 2]" 3
40 1 24 GLU O 1 28 LYS H . . 2.200 1.983 1.885 2.085 . 0 0 "[ . 1 . 2]" 3
41 1 24 GLU C 1 28 LYS H . . 3.300 3.147 3.055 3.273 . 0 0 "[ . 1 . 2]" 3
42 1 24 GLU O 1 28 LYS N . . 3.300 2.908 2.789 3.053 . 0 0 "[ . 1 . 2]" 3
43 1 26 CYS O 1 29 LYS H . . 2.200 1.937 1.857 2.194 . 0 0 "[ . 1 . 2]" 3
44 1 26 CYS C 1 29 LYS H . . 3.300 2.624 2.574 2.790 . 0 0 "[ . 1 . 2]" 3
45 1 26 CYS O 1 29 LYS N . . 3.300 2.749 2.693 2.972 . 0 0 "[ . 1 . 2]" 3
46 1 27 LYS O 1 30 GLY H . . 2.200 2.132 2.049 2.203 0.003 5 0 "[ . 1 . 2]" 3
47 1 27 LYS C 1 30 GLY H . . 3.300 2.893 2.582 3.004 . 0 0 "[ . 1 . 2]" 3
48 1 27 LYS O 1 30 GLY N . . 3.300 2.919 2.809 2.990 . 0 0 "[ . 1 . 2]" 3
49 1 32 GLU H 1 49 TYR O . . 2.200 2.221 2.195 2.239 0.039 5 0 "[ . 1 . 2]" 3
50 1 32 GLU H 1 49 TYR C . . 3.300 3.320 3.278 3.334 0.034 6 0 "[ . 1 . 2]" 3
51 1 32 GLU N 1 49 TYR O . . 3.300 3.193 3.163 3.211 . 0 0 "[ . 1 . 2]" 3
52 1 35 TYR H 1 47 TRP O . . 2.200 2.067 1.929 2.200 0.000 5 0 "[ . 1 . 2]" 3
53 1 35 TYR H 1 47 TRP C . . 3.300 3.105 3.024 3.237 . 0 0 "[ . 1 . 2]" 3
54 1 35 TYR N 1 47 TRP O . . 3.300 2.936 2.862 2.990 . 0 0 "[ . 1 . 2]" 3
55 1 40 GLY O 1 43 GLY H . . 2.200 2.103 1.837 2.216 0.016 6 0 "[ . 1 . 2]" 3
56 1 40 GLY C 1 43 GLY H . . 3.300 2.864 2.623 3.126 . 0 0 "[ . 1 . 2]" 3
57 1 40 GLY O 1 43 GLY N . . 3.300 2.938 2.737 3.145 . 0 0 "[ . 1 . 2]" 3
58 1 14 TYR O 1 46 CYS H . . 2.200 1.933 1.838 2.084 . 0 0 "[ . 1 . 2]" 3
59 1 14 TYR C 1 46 CYS H . . 3.300 2.815 2.751 2.897 . 0 0 "[ . 1 . 2]" 3
60 1 14 TYR O 1 46 CYS N . . 3.300 2.698 2.599 2.835 . 0 0 "[ . 1 . 2]" 3
61 1 35 TYR O 1 47 TRP H . . 2.200 2.053 1.870 2.126 . 0 0 "[ . 1 . 2]" 3
62 1 35 TYR C 1 47 TRP H . . 3.300 3.265 3.086 3.338 0.038 19 0 "[ . 1 . 2]" 3
63 1 35 TYR O 1 47 TRP N . . 3.300 2.960 2.808 3.051 . 0 0 "[ . 1 . 2]" 3
64 1 4 GLY O 1 48 CYS H . . 2.200 2.107 1.998 2.212 0.012 14 0 "[ . 1 . 2]" 3
65 1 4 GLY C 1 48 CYS H . . 3.300 3.135 3.071 3.188 . 0 0 "[ . 1 . 2]" 3
66 1 4 GLY O 1 48 CYS N . . 3.300 3.051 2.934 3.162 . 0 0 "[ . 1 . 2]" 3
67 1 2 ARG O 1 51 LEU H . . 2.200 1.786 1.768 1.816 . 0 0 "[ . 1 . 2]" 3
68 1 2 ARG C 1 51 LEU H . . 3.300 2.672 2.618 2.753 . 0 0 "[ . 1 . 2]" 3
69 1 2 ARG O 1 51 LEU N . . 3.300 2.679 2.669 2.696 . 0 0 "[ . 1 . 2]" 3
70 1 52 PRO O 1 55 VAL H . . 2.200 1.915 1.833 1.986 . 0 0 "[ . 1 . 2]" 3
71 1 52 PRO C 1 55 VAL H . . 3.300 2.776 2.669 2.864 . 0 0 "[ . 1 . 2]" 3
72 1 52 PRO O 1 55 VAL N . . 3.300 2.672 2.640 2.702 . 0 0 "[ . 1 . 2]" 3
73 1 5 TYR O 1 58 LYS H . . 2.200 2.042 1.825 2.205 0.005 3 0 "[ . 1 . 2]" 3
74 1 5 TYR C 1 58 LYS H . . 3.300 2.998 2.820 3.113 . 0 0 "[ . 1 . 2]" 3
75 1 5 TYR O 1 58 LYS N . . 3.300 2.907 2.726 3.066 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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