NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654907 |
6zso   |
34531 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6zso
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 1
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.441
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0044
_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 26 PRO 0.022 0.010 18 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 26 PRO CG 1 26 PRO N . . 2.330 2.320 2.292 2.340 0.010 18 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 657
_Distance_constraint_stats_list.Viol_count 1524
_Distance_constraint_stats_list.Viol_total 2533.663
_Distance_constraint_stats_list.Viol_max 0.888
_Distance_constraint_stats_list.Viol_rms 0.0430
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0096
_Distance_constraint_stats_list.Viol_average_violations_only 0.0831
_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 1 MET 2.678 0.220 5 0 "[ . 1 . 2]"
1 2 PHE 3.427 0.220 5 0 "[ . 1 . 2]"
1 3 LYS 1.742 0.123 2 0 "[ . 1 . 2]"
1 4 CYS 2.567 0.180 16 0 "[ . 1 . 2]"
1 5 PHE 9.548 0.693 17 1 "[ . 1 . + 2]"
1 6 THR 7.937 0.227 6 0 "[ . 1 . 2]"
1 7 CYS 12.353 0.358 3 0 "[ . 1 . 2]"
1 8 GLU 4.733 0.155 8 0 "[ . 1 . 2]"
1 9 ASN 1.073 0.067 9 0 "[ . 1 . 2]"
1 10 ALA 1.900 0.358 3 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ASP 0.032 0.027 7 0 "[ . 1 . 2]"
1 13 ASN 0.511 0.160 20 0 "[ . 1 . 2]"
1 14 TYR 0.353 0.096 17 0 "[ . 1 . 2]"
1 15 ASN 0.119 0.048 12 0 "[ . 1 . 2]"
1 16 CYS 0.021 0.021 16 0 "[ . 1 . 2]"
1 17 ASN 0.064 0.028 19 0 "[ . 1 . 2]"
1 18 ARG 4.127 0.538 20 1 "[ . 1 . +]"
1 19 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 3.786 0.349 18 0 "[ . 1 . 2]"
1 21 GLU 16.642 0.712 3 8 "[ *+*. **1*-* . 2]"
1 22 ASP 5.341 0.375 12 0 "[ . 1 . 2]"
1 23 LYS 8.590 0.712 3 8 "[ *+*. **1*-* . 2]"
1 24 TRP 2.555 0.123 2 0 "[ . 1 . 2]"
1 25 CYS 1.275 0.164 4 0 "[ . 1 . 2]"
1 26 PRO 1.317 0.164 4 0 "[ . 1 . 2]"
1 27 GLN 0.704 0.061 20 0 "[ . 1 . 2]"
1 28 ASN 3.699 0.170 8 0 "[ . 1 . 2]"
1 29 THR 5.362 0.170 8 0 "[ . 1 . 2]"
1 30 GLN 8.957 0.323 7 0 "[ . 1 . 2]"
1 31 TYR 10.801 0.323 7 0 "[ . 1 . 2]"
1 32 CYS 2.974 0.191 15 0 "[ . 1 . 2]"
1 33 LEU 0.479 0.102 13 0 "[ . 1 . 2]"
1 34 THR 0.577 0.156 16 0 "[ . 1 . 2]"
1 35 VAL 1.498 0.241 7 0 "[ . 1 . 2]"
1 36 HIS 0.678 0.114 10 0 "[ . 1 . 2]"
1 37 HIS 0.026 0.024 4 0 "[ . 1 . 2]"
1 38 PHE 1.948 0.235 8 0 "[ . 1 . 2]"
1 39 THR 0.068 0.038 19 0 "[ . 1 . 2]"
1 40 SER 1.990 0.244 7 0 "[ . 1 . 2]"
1 43 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ILE 2.004 0.266 4 0 "[ . 1 . 2]"
1 48 THR 3.396 0.888 17 1 "[ . 1 . + 2]"
1 49 LYS 10.799 0.888 17 1 "[ . 1 . + 2]"
1 50 LYS 4.761 0.665 18 1 "[ . 1 . + 2]"
1 51 CYS 7.053 0.233 14 0 "[ . 1 . 2]"
1 52 ALA 5.163 0.354 10 0 "[ . 1 . 2]"
1 53 SER 3.588 0.286 20 0 "[ . 1 . 2]"
1 54 ARG 2.480 0.116 17 0 "[ . 1 . 2]"
1 55 SER 1.180 0.131 11 0 "[ . 1 . 2]"
1 56 GLU 3.619 0.723 14 2 "[ . 1 +. -]"
1 57 CYS 6.494 0.723 14 2 "[ . 1 +. -]"
1 58 HIS 0.417 0.102 14 0 "[ . 1 . 2]"
1 59 PHE 0.107 0.041 13 0 "[ . 1 . 2]"
1 60 VAL 1.030 0.116 13 0 "[ . 1 . 2]"
1 61 GLY 0.417 0.063 10 0 "[ . 1 . 2]"
1 62 CYS 0.677 0.102 7 0 "[ . 1 . 2]"
1 63 HIS 0.317 0.032 11 0 "[ . 1 . 2]"
1 64 HIS 1.262 0.116 7 0 "[ . 1 . 2]"
1 65 SER 2.184 0.116 7 0 "[ . 1 . 2]"
1 66 ARG 0.075 0.075 10 0 "[ . 1 . 2]"
1 67 ASP 0.075 0.075 10 0 "[ . 1 . 2]"
1 68 SER 0.280 0.065 7 0 "[ . 1 . 2]"
1 69 GLU 0.356 0.231 18 0 "[ . 1 . 2]"
1 70 HIS 2.524 0.244 7 0 "[ . 1 . 2]"
1 71 THR 1.789 0.102 7 0 "[ . 1 . 2]"
1 72 GLU 0.765 0.065 9 0 "[ . 1 . 2]"
1 73 CYS 0.237 0.048 4 0 "[ . 1 . 2]"
1 74 ARG 2.201 0.243 18 0 "[ . 1 . 2]"
1 75 SER 0.491 0.102 13 0 "[ . 1 . 2]"
1 76 CYS 0.509 0.156 16 0 "[ . 1 . 2]"
1 77 CYS 1.943 0.147 16 0 "[ . 1 . 2]"
1 78 GLU 7.771 0.491 13 0 "[ . 1 . 2]"
1 79 GLY 1.518 0.250 11 0 "[ . 1 . 2]"
1 80 MET 7.953 0.544 15 1 "[ . 1 + 2]"
1 81 ILE 4.286 0.544 15 1 "[ . 1 + 2]"
1 82 CYS 0.788 0.320 2 0 "[ . 1 . 2]"
1 83 ASN 0.140 0.140 13 0 "[ . 1 . 2]"
1 84 VAL 0.087 0.028 19 0 "[ . 1 . 2]"
1 85 GLU 1.365 0.216 11 0 "[ . 1 . 2]"
1 86 LEU 0.915 0.266 4 0 "[ . 1 . 2]"
1 88 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 96 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 95 PHE H 1 96 ALA H . . 5.040 3.594 1.959 4.565 . 0 0 "[ . 1 . 2]" 2
2 1 95 PHE HB2 1 96 ALA H . . 4.860 3.166 2.232 4.419 . 0 0 "[ . 1 . 2]" 2
3 1 39 THR MG 1 40 SER H . . 4.380 3.492 1.893 4.063 . 0 0 "[ . 1 . 2]" 2
4 1 40 SER H 1 40 SER QB . . 3.370 2.181 2.144 2.263 . 0 0 "[ . 1 . 2]" 2
5 1 39 THR HA 1 40 SER H . . 3.460 2.229 2.157 2.318 . 0 0 "[ . 1 . 2]" 2
6 1 39 THR HB 1 40 SER H . . 3.960 3.574 2.658 3.998 0.038 19 0 "[ . 1 . 2]" 2
7 1 58 HIS HB2 1 59 PHE H . . 4.350 3.739 3.630 4.077 . 0 0 "[ . 1 . 2]" 2
8 1 58 HIS HD2 1 59 PHE H . . 6.000 5.451 3.635 5.966 . 0 0 "[ . 1 . 2]" 2
9 1 59 PHE H 1 59 PHE QD . . 5.030 4.252 4.133 4.426 . 0 0 "[ . 1 . 2]" 2
10 1 59 PHE H 1 59 PHE HB2 . . 3.810 2.626 2.427 2.927 . 0 0 "[ . 1 . 2]" 2
11 1 59 PHE H 1 60 VAL MG2 . . 4.880 4.686 4.362 4.921 0.041 13 0 "[ . 1 . 2]" 2
12 1 31 TYR QD 1 79 GLY H . . 5.230 4.931 4.541 5.319 0.089 14 0 "[ . 1 . 2]" 2
13 1 78 GLU H 1 79 GLY H . . 5.060 4.424 2.192 4.563 . 0 0 "[ . 1 . 2]" 2
14 1 78 GLU HB3 1 79 GLY H . . 4.300 4.007 2.850 4.218 . 0 0 "[ . 1 . 2]" 2
15 1 79 GLY H 1 82 CYS HB3 . . 5.500 4.042 3.495 4.165 . 0 0 "[ . 1 . 2]" 2
16 1 78 GLU HB2 1 79 GLY H . . 3.810 3.536 2.606 4.060 0.250 11 0 "[ . 1 . 2]" 2
17 1 78 GLU HG2 1 79 GLY H . . 4.350 3.097 2.063 4.121 . 0 0 "[ . 1 . 2]" 2
18 1 56 GLU H 1 57 CYS H . . 2.950 2.824 2.639 2.862 . 0 0 "[ . 1 . 2]" 2
19 1 55 SER H 1 56 GLU H . . 3.480 2.507 2.421 2.587 . 0 0 "[ . 1 . 2]" 2
20 1 53 SER HA 1 56 GLU H . . 5.430 4.739 4.654 4.792 . 0 0 "[ . 1 . 2]" 2
21 1 54 ARG H 1 56 GLU H . . 5.170 4.323 3.933 4.594 . 0 0 "[ . 1 . 2]" 2
22 1 56 GLU H 1 56 GLU HG2 . . 3.440 2.282 2.023 3.497 0.057 20 0 "[ . 1 . 2]" 2
23 1 55 SER QB 1 56 GLU H . . 3.480 2.634 2.336 3.363 . 0 0 "[ . 1 . 2]" 2
24 1 53 SER H 1 56 GLU H . . 4.180 3.295 3.173 3.513 . 0 0 "[ . 1 . 2]" 2
25 1 34 THR H 1 34 THR MG . . 4.780 3.944 3.886 4.000 . 0 0 "[ . 1 . 2]" 2
26 1 33 LEU QD 1 34 THR H . . 3.500 2.393 1.961 3.525 0.025 16 0 "[ . 1 . 2]" 2
27 1 34 THR H 1 34 THR HB . . 3.760 2.892 2.740 3.056 . 0 0 "[ . 1 . 2]" 2
28 1 34 THR H 1 74 ARG HA . . 5.100 4.139 3.913 4.495 . 0 0 "[ . 1 . 2]" 2
29 1 33 LEU HA 1 34 THR H . . 3.210 2.207 2.149 2.313 . 0 0 "[ . 1 . 2]" 2
30 1 33 LEU HB2 1 34 THR H . . 5.210 4.259 4.045 4.409 . 0 0 "[ . 1 . 2]" 2
31 1 34 THR H 1 75 SER H . . 3.640 2.565 2.292 2.804 . 0 0 "[ . 1 . 2]" 2
32 1 60 VAL MG1 1 75 SER H . . 4.500 4.045 3.704 4.414 . 0 0 "[ . 1 . 2]" 2
33 1 34 THR MG 1 75 SER H . . 5.230 4.402 3.905 4.880 . 0 0 "[ . 1 . 2]" 2
34 1 33 LEU QD 1 75 SER H . . 3.790 3.040 2.251 3.781 . 0 0 "[ . 1 . 2]" 2
35 1 74 ARG HB3 1 75 SER H . . 3.950 3.781 3.487 3.962 0.012 7 0 "[ . 1 . 2]" 2
36 1 75 SER H 1 76 CYS HA . . 5.400 4.736 4.659 4.833 . 0 0 "[ . 1 . 2]" 2
37 1 60 VAL HB 1 75 SER H . . 5.070 4.843 4.478 5.105 0.035 3 0 "[ . 1 . 2]" 2
38 1 75 SER H 1 75 SER HB2 . . 4.210 3.127 2.881 3.631 . 0 0 "[ . 1 . 2]" 2
39 1 34 THR HB 1 75 SER H . . 4.120 3.231 3.017 3.753 . 0 0 "[ . 1 . 2]" 2
40 1 33 LEU HG 1 75 SER H . . 5.120 4.446 3.832 5.222 0.102 13 0 "[ . 1 . 2]" 2
41 1 74 ARG QG 1 75 SER H . . 4.350 4.247 4.069 4.433 0.083 10 0 "[ . 1 . 2]" 2
42 1 74 ARG HA 1 75 SER H . . 3.070 2.251 2.178 2.375 . 0 0 "[ . 1 . 2]" 2
43 1 33 LEU HA 1 75 SER H . . 4.940 4.276 3.908 4.502 . 0 0 "[ . 1 . 2]" 2
44 1 75 SER H 1 76 CYS H . . 5.160 4.390 4.332 4.436 . 0 0 "[ . 1 . 2]" 2
45 1 12 ASP HA 1 14 TYR H . . 4.470 4.316 3.910 4.497 0.027 7 0 "[ . 1 . 2]" 2
46 1 14 TYR H 1 14 TYR HB2 . . 3.090 2.281 2.183 2.773 . 0 0 "[ . 1 . 2]" 2
47 1 13 ASN HB3 1 14 TYR H . . 3.540 3.447 3.173 3.606 0.066 2 0 "[ . 1 . 2]" 2
48 1 14 TYR H 1 16 CYS H . . 4.870 4.131 3.927 4.293 . 0 0 "[ . 1 . 2]" 2
49 1 14 TYR H 1 14 TYR QD . . 4.040 3.995 3.900 4.136 0.096 17 0 "[ . 1 . 2]" 2
50 1 12 ASP HB3 1 14 TYR H . . 3.780 3.043 2.607 3.723 . 0 0 "[ . 1 . 2]" 2
51 1 14 TYR H 1 14 TYR HB3 . . 3.040 2.828 2.326 2.951 . 0 0 "[ . 1 . 2]" 2
52 1 13 ASN HB2 1 14 TYR H . . 3.990 2.756 2.468 2.976 . 0 0 "[ . 1 . 2]" 2
53 1 12 ASP H 1 14 TYR H . . 5.570 4.992 4.632 5.571 0.001 4 0 "[ . 1 . 2]" 2
54 1 20 ALA H 1 20 ALA MB . . 3.180 2.082 2.029 2.175 . 0 0 "[ . 1 . 2]" 2
55 1 19 TRP HB2 1 20 ALA H . . 5.120 3.587 3.416 3.906 . 0 0 "[ . 1 . 2]" 2
56 1 20 ALA H 1 21 GLU H . . 4.230 4.367 4.250 4.579 0.349 18 0 "[ . 1 . 2]" 2
57 1 19 TRP H 1 20 ALA H . . 3.580 2.458 2.281 2.577 . 0 0 "[ . 1 . 2]" 2
58 1 17 ASN HA 1 20 ALA H . . 5.020 3.627 3.294 4.045 . 0 0 "[ . 1 . 2]" 2
59 1 19 TRP HB3 1 20 ALA H . . 4.940 2.345 2.112 2.808 . 0 0 "[ . 1 . 2]" 2
60 1 6 THR H 1 6 THR MG . . 4.750 3.852 3.814 3.885 . 0 0 "[ . 1 . 2]" 2
61 1 57 CYS H 1 60 VAL MG1 . . 4.780 4.645 4.336 4.896 0.116 13 0 "[ . 1 . 2]" 2
62 1 31 TYR QD 1 57 CYS H . . 5.320 5.317 4.669 5.477 0.157 6 0 "[ . 1 . 2]" 2
63 1 55 SER HA 1 57 CYS H . . 4.300 4.355 4.220 4.431 0.131 11 0 "[ . 1 . 2]" 2
64 1 54 ARG HA 1 57 CYS H . . 3.910 3.962 3.735 4.026 0.116 17 0 "[ . 1 . 2]" 2
65 1 55 SER H 1 57 CYS H . . 4.780 4.025 3.860 4.205 . 0 0 "[ . 1 . 2]" 2
66 1 52 ALA MB 1 57 CYS H . . 4.580 3.548 3.351 3.733 . 0 0 "[ . 1 . 2]" 2
67 1 56 GLU HB3 1 57 CYS H . . 4.080 3.731 3.470 3.827 . 0 0 "[ . 1 . 2]" 2
68 1 57 CYS H 1 57 CYS HB3 . . 3.000 2.895 2.493 3.118 0.118 18 0 "[ . 1 . 2]" 2
69 1 56 GLU HG2 1 57 CYS H . . 4.320 4.165 3.924 5.043 0.723 14 2 "[ . 1 +. -]" 2
70 1 68 SER HB2 1 69 GLU H . . 3.860 2.509 2.138 2.814 . 0 0 "[ . 1 . 2]" 2
71 1 69 GLU H 1 69 GLU QG . . 3.490 2.134 1.896 2.509 . 0 0 "[ . 1 . 2]" 2
72 1 68 SER HA 1 69 GLU H . . 3.410 2.422 2.304 2.559 . 0 0 "[ . 1 . 2]" 2
73 1 69 GLU H 1 70 HIS QB . . 4.840 4.386 3.795 4.737 . 0 0 "[ . 1 . 2]" 2
74 1 69 GLU H 1 69 GLU HB3 . . 3.230 2.987 2.836 3.206 . 0 0 "[ . 1 . 2]" 2
75 1 69 GLU H 1 70 HIS HD2 . . 5.970 4.423 2.885 6.201 0.231 18 0 "[ . 1 . 2]" 2
76 1 68 SER HB3 1 69 GLU H . . 4.390 3.639 3.296 4.094 . 0 0 "[ . 1 . 2]" 2
77 1 69 GLU H 1 70 HIS H . . 2.980 2.738 2.414 3.017 0.037 4 0 "[ . 1 . 2]" 2
78 1 51 CYS H 1 51 CYS HB2 . . 3.380 2.643 2.175 2.698 . 0 0 "[ . 1 . 2]" 2
79 1 50 LYS HG3 1 51 CYS H . . 4.330 4.294 3.568 4.477 0.147 15 0 "[ . 1 . 2]" 2
80 1 50 LYS HB2 1 51 CYS H . . 3.190 2.518 1.974 2.719 . 0 0 "[ . 1 . 2]" 2
81 1 50 LYS HA 1 51 CYS H . . 3.000 2.379 2.298 2.670 . 0 0 "[ . 1 . 2]" 2
82 1 29 THR MG 1 51 CYS H . . 4.740 4.604 4.350 4.774 0.034 8 0 "[ . 1 . 2]" 2
83 1 50 LYS QD 1 51 CYS H . . 4.740 4.326 3.108 4.628 . 0 0 "[ . 1 . 2]" 2
84 1 50 LYS HB3 1 51 CYS H . . 3.480 3.635 3.520 3.713 0.233 14 0 "[ . 1 . 2]" 2
85 1 26 PRO HD2 1 51 CYS H . . 4.830 4.703 4.394 4.827 . 0 0 "[ . 1 . 2]" 2
86 1 6 THR MG 1 51 CYS H . . 3.440 2.387 2.271 2.571 . 0 0 "[ . 1 . 2]" 2
87 1 26 PRO HD3 1 51 CYS H . . 5.290 4.881 4.382 5.301 0.011 4 0 "[ . 1 . 2]" 2
88 1 4 CYS HB3 1 51 CYS H . . 3.890 4.002 3.941 4.070 0.180 16 0 "[ . 1 . 2]" 2
89 1 30 GLN H 1 30 GLN QG . . 4.240 2.273 1.945 2.511 . 0 0 "[ . 1 . 2]" 2
90 1 30 GLN H 1 31 TYR QD . . 4.440 4.477 4.317 4.544 0.104 17 0 "[ . 1 . 2]" 2
91 1 30 GLN H 1 53 SER HA . . 3.690 2.426 2.237 2.733 . 0 0 "[ . 1 . 2]" 2
92 1 30 GLN H 1 31 TYR HB2 . . 4.640 3.517 3.425 3.616 . 0 0 "[ . 1 . 2]" 2
93 1 30 GLN H 1 30 GLN HB2 . . 3.970 3.816 3.627 3.959 . 0 0 "[ . 1 . 2]" 2
94 1 29 THR MG 1 30 GLN H . . 4.030 3.570 3.429 3.721 . 0 0 "[ . 1 . 2]" 2
95 1 2 PHE QE 1 30 GLN H . . 5.890 5.197 4.308 5.520 . 0 0 "[ . 1 . 2]" 2
96 1 29 THR HA 1 30 GLN H . . 3.180 2.218 2.152 2.291 . 0 0 "[ . 1 . 2]" 2
97 1 30 GLN H 1 52 ALA H . . 4.820 4.185 3.824 4.449 . 0 0 "[ . 1 . 2]" 2
98 1 30 GLN H 1 30 GLN HB3 . . 3.780 3.431 3.168 3.618 . 0 0 "[ . 1 . 2]" 2
99 1 2 PHE HZ 1 30 GLN H . . 4.590 4.336 3.788 4.655 0.065 15 0 "[ . 1 . 2]" 2
100 1 29 THR HB 1 30 GLN H . . 3.600 2.979 2.683 3.338 . 0 0 "[ . 1 . 2]" 2
101 1 30 GLN H 1 31 TYR HB3 . . 4.830 5.026 4.964 5.153 0.323 7 0 "[ . 1 . 2]" 2
102 1 30 GLN H 1 31 TYR HA . . 5.340 4.527 4.450 4.692 . 0 0 "[ . 1 . 2]" 2
103 1 94 VAL H 1 95 PHE H . . 4.820 3.691 1.893 4.516 . 0 0 "[ . 1 . 2]" 2
104 1 93 ALA H 1 94 VAL H . . 4.880 4.222 2.586 4.596 . 0 0 "[ . 1 . 2]" 2
105 1 93 ALA MB 1 94 VAL H . . 4.490 2.572 1.931 3.360 . 0 0 "[ . 1 . 2]" 2
106 1 71 THR MG 1 72 GLU H . . 3.350 3.335 3.171 3.397 0.047 13 0 "[ . 1 . 2]" 2
107 1 72 GLU H 1 72 GLU QB . . 3.590 2.568 2.318 3.052 . 0 0 "[ . 1 . 2]" 2
108 1 63 HIS HB2 1 72 GLU H . . 5.180 4.716 4.358 4.945 . 0 0 "[ . 1 . 2]" 2
109 1 65 SER H 1 72 GLU H . . 4.650 4.657 4.527 4.709 0.059 6 0 "[ . 1 . 2]" 2
110 1 64 HIS HA 1 72 GLU H . . 4.250 3.735 3.365 4.106 . 0 0 "[ . 1 . 2]" 2
111 1 71 THR HA 1 72 GLU H . . 3.100 2.248 2.204 2.397 . 0 0 "[ . 1 . 2]" 2
112 1 88 THR H 1 89 ASN H . . 5.010 4.034 2.228 4.620 . 0 0 "[ . 1 . 2]" 2
113 1 31 TYR QD 1 78 GLU H . . 4.930 4.061 3.555 4.634 . 0 0 "[ . 1 . 2]" 2
114 1 78 GLU H 1 78 GLU HB3 . . 3.540 2.432 2.309 2.614 . 0 0 "[ . 1 . 2]" 2
115 1 77 CYS HB2 1 78 GLU H . . 3.430 2.949 2.842 3.042 . 0 0 "[ . 1 . 2]" 2
116 1 78 GLU H 1 78 GLU HB2 . . 3.350 3.263 2.881 3.730 0.380 20 0 "[ . 1 . 2]" 2
117 1 77 CYS HA 1 78 GLU H . . 3.040 2.236 2.213 2.282 . 0 0 "[ . 1 . 2]" 2
118 1 78 GLU H 1 78 GLU HG2 . . 4.170 3.981 2.594 4.661 0.491 13 0 "[ . 1 . 2]" 2
119 1 50 LYS H 1 50 LYS HG3 . . 3.700 2.939 2.620 4.365 0.665 18 1 "[ . 1 . + 2]" 2
120 1 34 THR HA 1 50 LYS H . . 4.480 4.017 3.818 4.287 . 0 0 "[ . 1 . 2]" 2
121 1 50 LYS H 1 83 ASN QD . . 5.060 3.366 3.043 3.566 . 0 0 "[ . 1 . 2]" 2
122 1 50 LYS H 1 50 LYS HG2 . . 4.160 3.396 2.983 4.200 0.040 12 0 "[ . 1 . 2]" 2
123 1 50 LYS H 1 50 LYS QE . . 5.460 4.843 4.402 5.395 . 0 0 "[ . 1 . 2]" 2
124 1 49 LYS HA 1 50 LYS H . . 3.140 2.408 2.332 2.485 . 0 0 "[ . 1 . 2]" 2
125 1 33 LEU HB2 1 50 LYS H . . 4.260 4.116 3.594 4.304 0.044 15 0 "[ . 1 . 2]" 2
126 1 43 ARG HE 1 43 ARG QG . . 3.890 2.546 2.149 3.334 . 0 0 "[ . 1 . 2]" 2
127 1 34 THR H 1 35 VAL H . . 4.640 3.863 3.655 4.073 . 0 0 "[ . 1 . 2]" 2
128 1 34 THR HA 1 35 VAL H . . 3.090 2.201 2.158 2.232 . 0 0 "[ . 1 . 2]" 2
129 1 34 THR MG 1 35 VAL H . . 3.600 3.236 3.068 3.380 . 0 0 "[ . 1 . 2]" 2
130 1 35 VAL H 1 74 ARG HB3 . . 4.530 4.566 4.535 4.625 0.095 10 0 "[ . 1 . 2]" 2
131 1 35 VAL H 1 49 LYS QE . . 5.580 5.052 4.192 5.656 0.076 11 0 "[ . 1 . 2]" 2
132 1 35 VAL H 1 35 VAL QG . . 3.460 2.259 2.055 2.472 . 0 0 "[ . 1 . 2]" 2
133 1 35 VAL H 1 36 HIS H . . 4.790 4.537 4.399 4.588 . 0 0 "[ . 1 . 2]" 2
134 1 33 LEU HB3 1 35 VAL H . . 4.810 4.675 4.509 4.840 0.030 11 0 "[ . 1 . 2]" 2
135 1 35 VAL H 1 49 LYS HB3 . . 5.370 3.505 3.074 4.191 . 0 0 "[ . 1 . 2]" 2
136 1 35 VAL H 1 49 LYS HA . . 4.230 2.801 2.600 3.355 . 0 0 "[ . 1 . 2]" 2
137 1 35 VAL H 1 35 VAL HB . . 3.610 2.608 2.426 2.676 . 0 0 "[ . 1 . 2]" 2
138 1 35 VAL H 1 48 THR H . . 3.930 3.806 3.097 4.007 0.077 19 0 "[ . 1 . 2]" 2
139 1 60 VAL MG1 1 61 GLY H . . 4.050 3.383 3.297 3.493 . 0 0 "[ . 1 . 2]" 2
140 1 61 GLY H 1 74 ARG HB2 . . 4.760 4.640 4.176 4.823 0.063 10 0 "[ . 1 . 2]" 2
141 1 13 ASN H 1 13 ASN HB2 . . 4.150 2.340 2.208 2.589 . 0 0 "[ . 1 . 2]" 2
142 1 28 ASN HD22 1 29 THR MG . . 5.470 4.544 3.152 4.989 . 0 0 "[ . 1 . 2]" 2
143 1 3 LYS HB3 1 4 CYS H . . 3.730 3.410 2.872 3.727 . 0 0 "[ . 1 . 2]" 2
144 1 3 LYS H 1 4 CYS H . . 4.870 4.400 4.243 4.579 . 0 0 "[ . 1 . 2]" 2
145 1 4 CYS H 1 4 CYS HB2 . . 3.750 2.793 2.615 3.061 . 0 0 "[ . 1 . 2]" 2
146 1 3 LYS QD 1 4 CYS H . . 4.610 4.292 4.185 4.395 . 0 0 "[ . 1 . 2]" 2
147 1 4 CYS H 1 5 PHE H . . 5.150 4.462 4.348 4.533 . 0 0 "[ . 1 . 2]" 2
148 1 36 HIS HB3 1 37 HIS H . . 5.110 3.725 3.267 4.220 . 0 0 "[ . 1 . 2]" 2
149 1 37 HIS H 1 47 ILE HA . . 4.660 3.316 2.790 3.789 . 0 0 "[ . 1 . 2]" 2
150 1 37 HIS H 1 48 THR H . . 5.490 4.707 4.223 5.254 . 0 0 "[ . 1 . 2]" 2
151 1 37 HIS H 1 37 HIS HB3 . . 3.980 2.744 2.399 2.972 . 0 0 "[ . 1 . 2]" 2
152 1 55 SER H 1 56 GLU HB2 . . 5.170 4.760 4.506 4.854 . 0 0 "[ . 1 . 2]" 2
153 1 54 ARG QG 1 55 SER H . . 5.080 4.107 3.570 4.601 . 0 0 "[ . 1 . 2]" 2
154 1 54 ARG QB 1 55 SER H . . 3.920 2.772 2.688 2.845 . 0 0 "[ . 1 . 2]" 2
155 1 53 SER HB3 1 55 SER H . . 4.840 4.223 4.159 4.409 . 0 0 "[ . 1 . 2]" 2
156 1 55 SER H 1 55 SER QB . . 3.450 2.390 2.176 2.851 . 0 0 "[ . 1 . 2]" 2
157 1 53 SER HB2 1 55 SER H . . 4.390 3.447 3.104 3.551 . 0 0 "[ . 1 . 2]" 2
158 1 26 PRO HA 1 27 GLN H . . 3.240 2.403 2.359 2.462 . 0 0 "[ . 1 . 2]" 2
159 1 33 LEU H 1 50 LYS H . . 3.910 3.589 3.182 3.920 0.010 19 0 "[ . 1 . 2]" 2
160 1 32 CYS HB3 1 33 LEU H . . 4.290 3.909 3.495 4.035 . 0 0 "[ . 1 . 2]" 2
161 1 33 LEU H 1 33 LEU QD . . 4.510 3.519 2.651 3.763 . 0 0 "[ . 1 . 2]" 2
162 1 33 LEU H 1 52 ALA MB . . 3.570 2.759 2.414 3.467 . 0 0 "[ . 1 . 2]" 2
163 1 32 CYS HB2 1 33 LEU H . . 4.690 4.572 4.450 4.607 . 0 0 "[ . 1 . 2]" 2
164 1 32 CYS H 1 33 LEU H . . 4.670 3.960 3.842 4.212 . 0 0 "[ . 1 . 2]" 2
165 1 32 CYS HA 1 33 LEU H . . 3.230 2.201 2.142 2.249 . 0 0 "[ . 1 . 2]" 2
166 1 33 LEU H 1 33 LEU HB2 . . 3.570 2.211 2.166 2.277 . 0 0 "[ . 1 . 2]" 2
167 1 31 TYR QD 1 77 CYS H . . 4.790 3.941 3.423 4.415 . 0 0 "[ . 1 . 2]" 2
168 1 76 CYS HB3 1 77 CYS H . . 3.660 3.484 2.837 3.712 0.052 1 0 "[ . 1 . 2]" 2
169 1 76 CYS HA 1 77 CYS H . . 3.000 2.157 2.139 2.308 . 0 0 "[ . 1 . 2]" 2
170 1 52 ALA MB 1 77 CYS H . . 5.740 5.766 5.399 5.887 0.147 16 0 "[ . 1 . 2]" 2
171 1 32 CYS H 1 77 CYS H . . 3.630 2.879 2.273 3.299 . 0 0 "[ . 1 . 2]" 2
172 1 33 LEU HA 1 77 CYS H . . 4.450 3.971 3.538 4.265 . 0 0 "[ . 1 . 2]" 2
173 1 77 CYS H 1 77 CYS HB3 . . 3.760 2.851 2.681 3.430 . 0 0 "[ . 1 . 2]" 2
174 1 76 CYS H 1 77 CYS H . . 4.690 4.244 3.963 4.576 . 0 0 "[ . 1 . 2]" 2
175 1 58 HIS H 1 59 PHE H . . 3.340 2.542 2.403 2.714 . 0 0 "[ . 1 . 2]" 2
176 1 58 HIS H 1 60 VAL MG1 . . 4.970 4.365 4.027 4.874 . 0 0 "[ . 1 . 2]" 2
177 1 58 HIS H 1 58 HIS HB2 . . 3.090 2.310 2.211 2.785 . 0 0 "[ . 1 . 2]" 2
178 1 58 HIS H 1 58 HIS HD2 . . 4.700 4.679 4.565 4.787 0.087 14 0 "[ . 1 . 2]" 2
179 1 56 GLU HA 1 58 HIS H . . 4.500 4.122 3.816 4.385 . 0 0 "[ . 1 . 2]" 2
180 1 58 HIS H 1 58 HIS HB3 . . 3.170 2.815 2.358 2.906 . 0 0 "[ . 1 . 2]" 2
181 1 2 PHE HB3 1 3 LYS H . . 3.860 3.827 3.528 3.926 0.066 15 0 "[ . 1 . 2]" 2
182 1 2 PHE QD 1 3 LYS H . . 4.120 3.776 3.364 4.121 0.001 6 0 "[ . 1 . 2]" 2
183 1 3 LYS H 1 80 MET HA . . 3.930 3.738 3.226 3.966 0.036 19 0 "[ . 1 . 2]" 2
184 1 3 LYS H 1 3 LYS QD . . 4.380 2.715 2.466 3.052 . 0 0 "[ . 1 . 2]" 2
185 1 3 LYS H 1 81 ILE H . . 4.540 3.744 3.234 4.109 . 0 0 "[ . 1 . 2]" 2
186 1 2 PHE HB2 1 3 LYS H . . 3.530 2.656 2.276 2.893 . 0 0 "[ . 1 . 2]" 2
187 1 2 PHE HA 1 3 LYS H . . 3.330 2.318 2.237 2.473 . 0 0 "[ . 1 . 2]" 2
188 1 21 GLU QB 1 22 ASP H . . 3.690 2.576 2.007 3.251 . 0 0 "[ . 1 . 2]" 2
189 1 21 GLU HA 1 22 ASP H . . 3.020 2.407 2.149 2.708 . 0 0 "[ . 1 . 2]" 2
190 1 22 ASP H 1 23 LYS HB3 . . 5.560 4.863 4.355 5.137 . 0 0 "[ . 1 . 2]" 2
191 1 22 ASP H 1 22 ASP HB3 . . 3.530 3.557 3.523 3.635 0.105 20 0 "[ . 1 . 2]" 2
192 1 22 ASP H 1 23 LYS QG . . 5.370 4.361 3.841 4.970 . 0 0 "[ . 1 . 2]" 2
193 1 22 ASP H 1 22 ASP HB2 . . 3.470 2.303 2.243 2.762 . 0 0 "[ . 1 . 2]" 2
194 1 21 GLU HG3 1 22 ASP H . . 4.660 4.316 3.476 5.035 0.375 12 0 "[ . 1 . 2]" 2
195 1 7 CYS H 1 49 LYS HB2 . . 4.330 4.457 4.355 4.648 0.318 18 0 "[ . 1 . 2]" 2
196 1 7 CYS H 1 48 THR MG . . 4.610 4.689 4.569 4.744 0.134 16 0 "[ . 1 . 2]" 2
197 1 6 THR MG 1 7 CYS H . . 3.960 4.106 4.015 4.150 0.190 13 0 "[ . 1 . 2]" 2
198 1 7 CYS H 1 49 LYS H . . 3.480 3.505 3.311 3.650 0.170 5 0 "[ . 1 . 2]" 2
199 1 24 TRP HA 1 25 CYS H . . 3.000 2.262 2.187 2.316 . 0 0 "[ . 1 . 2]" 2
200 1 2 PHE QD 1 25 CYS H . . 6.000 4.422 4.226 4.651 . 0 0 "[ . 1 . 2]" 2
201 1 4 CYS H 1 25 CYS H . . 5.190 4.651 4.325 5.086 . 0 0 "[ . 1 . 2]" 2
202 1 3 LYS HA 1 25 CYS H . . 4.490 3.824 3.598 3.986 . 0 0 "[ . 1 . 2]" 2
203 1 25 CYS H 1 25 CYS HB3 . . 3.670 3.519 3.490 3.544 . 0 0 "[ . 1 . 2]" 2
204 1 24 TRP HB3 1 25 CYS H . . 3.970 3.828 3.710 4.034 0.064 4 0 "[ . 1 . 2]" 2
205 1 25 CYS H 1 26 PRO HD2 . . 5.040 4.991 4.791 5.083 0.043 7 0 "[ . 1 . 2]" 2
206 1 2 PHE H 1 25 CYS H . . 4.470 3.168 2.445 4.384 . 0 0 "[ . 1 . 2]" 2
207 1 25 CYS H 1 25 CYS HB2 . . 3.290 2.225 2.184 2.265 . 0 0 "[ . 1 . 2]" 2
208 1 3 LYS QD 1 25 CYS H . . 4.030 3.847 3.548 3.965 . 0 0 "[ . 1 . 2]" 2
209 1 24 TRP HB2 1 25 CYS H . . 3.610 2.834 2.658 3.095 . 0 0 "[ . 1 . 2]" 2
210 1 25 CYS H 1 26 PRO HD3 . . 4.870 4.828 4.746 5.034 0.164 4 0 "[ . 1 . 2]" 2
211 1 67 ASP H 1 67 ASP HB2 . . 3.670 3.569 3.489 3.594 . 0 0 "[ . 1 . 2]" 2
212 1 66 ARG H 1 67 ASP H . . 4.030 2.497 2.369 2.763 . 0 0 "[ . 1 . 2]" 2
213 1 66 ARG QG 1 67 ASP H . . 4.150 3.997 3.835 4.225 0.075 10 0 "[ . 1 . 2]" 2
214 1 67 ASP H 1 68 SER H . . 3.250 2.593 2.440 2.829 . 0 0 "[ . 1 . 2]" 2
215 1 67 ASP H 1 67 ASP HB3 . . 3.480 2.892 2.777 3.260 . 0 0 "[ . 1 . 2]" 2
216 1 66 ARG QB 1 67 ASP H . . 3.350 2.527 2.206 2.820 . 0 0 "[ . 1 . 2]" 2
217 1 63 HIS H 1 63 HIS HB3 . . 3.730 2.854 2.659 3.062 . 0 0 "[ . 1 . 2]" 2
218 1 63 HIS H 1 71 THR MG . . 3.760 3.757 3.663 3.792 0.032 11 0 "[ . 1 . 2]" 2
219 1 62 CYS HB2 1 63 HIS H . . 4.010 3.901 3.660 4.035 0.025 4 0 "[ . 1 . 2]" 2
220 1 62 CYS HA 1 63 HIS H . . 3.010 2.262 2.179 2.344 . 0 0 "[ . 1 . 2]" 2
221 1 63 HIS H 1 72 GLU H . . 3.780 2.518 2.270 2.947 . 0 0 "[ . 1 . 2]" 2
222 1 63 HIS H 1 72 GLU QB . . 4.620 3.654 3.226 4.469 . 0 0 "[ . 1 . 2]" 2
223 1 63 HIS H 1 63 HIS HB2 . . 3.960 3.066 2.785 3.348 . 0 0 "[ . 1 . 2]" 2
224 1 63 HIS H 1 73 CYS HA . . 3.720 3.634 3.163 3.726 0.006 5 0 "[ . 1 . 2]" 2
225 1 62 CYS HB3 1 63 HIS H . . 3.720 2.820 2.592 3.124 . 0 0 "[ . 1 . 2]" 2
226 1 60 VAL H 1 60 VAL MG1 . . 3.560 2.513 2.356 2.681 . 0 0 "[ . 1 . 2]" 2
227 1 9 ASN H 1 10 ALA H . . 4.870 4.244 3.996 4.397 . 0 0 "[ . 1 . 2]" 2
228 1 94 VAL HB 1 95 PHE H . . 5.790 4.046 3.971 4.174 . 0 0 "[ . 1 . 2]" 2
229 1 95 PHE H 1 95 PHE QE . . 5.550 3.998 3.845 4.335 . 0 0 "[ . 1 . 2]" 2
230 1 21 GLU QB 1 23 LYS H . . 4.520 3.503 3.165 3.857 . 0 0 "[ . 1 . 2]" 2
231 1 22 ASP H 1 23 LYS H . . 3.850 3.682 3.463 3.843 . 0 0 "[ . 1 . 2]" 2
232 1 21 GLU HA 1 23 LYS H . . 5.060 4.781 4.441 5.024 . 0 0 "[ . 1 . 2]" 2
233 1 23 LYS H 1 23 LYS QE . . 6.000 4.438 3.987 5.019 . 0 0 "[ . 1 . 2]" 2
234 1 23 LYS H 1 23 LYS HB3 . . 3.420 3.172 2.916 3.395 . 0 0 "[ . 1 . 2]" 2
235 1 3 LYS HG2 1 23 LYS H . . 4.510 4.152 3.883 4.528 0.018 12 0 "[ . 1 . 2]" 2
236 1 22 ASP HB3 1 23 LYS H . . 4.220 4.264 4.190 4.324 0.104 5 0 "[ . 1 . 2]" 2
237 1 3 LYS QD 1 23 LYS H . . 4.760 4.510 4.063 4.675 . 0 0 "[ . 1 . 2]" 2
238 1 23 LYS H 1 23 LYS QG . . 3.590 2.105 1.908 2.417 . 0 0 "[ . 1 . 2]" 2
239 1 23 LYS H 1 23 LYS HB2 . . 3.810 3.714 3.639 3.860 0.050 12 0 "[ . 1 . 2]" 2
240 1 22 ASP HB2 1 23 LYS H . . 4.490 4.519 4.387 4.557 0.067 17 0 "[ . 1 . 2]" 2
241 1 23 LYS H 1 24 TRP H . . 4.600 4.494 4.388 4.542 . 0 0 "[ . 1 . 2]" 2
242 1 21 GLU HG3 1 23 LYS H . . 5.700 6.014 5.716 6.412 0.712 3 8 "[ *+*. **1*-* . 2]" 2
243 1 10 ALA MB 1 16 CYS H . . 4.090 2.474 2.146 3.033 . 0 0 "[ . 1 . 2]" 2
244 1 15 ASN HB3 1 16 CYS H . . 4.340 3.554 3.137 3.859 . 0 0 "[ . 1 . 2]" 2
245 1 16 CYS H 1 16 CYS HB3 . . 3.580 2.569 2.298 2.990 . 0 0 "[ . 1 . 2]" 2
246 1 14 TYR QD 1 16 CYS H . . 5.790 5.570 4.915 5.811 0.021 16 0 "[ . 1 . 2]" 2
247 1 16 CYS H 1 16 CYS HB2 . . 3.470 2.513 2.159 2.781 . 0 0 "[ . 1 . 2]" 2
248 1 12 ASP H 1 16 CYS H . . 4.470 3.953 3.098 4.261 . 0 0 "[ . 1 . 2]" 2
249 1 15 ASN H 1 16 CYS H . . 3.920 2.778 2.573 2.884 . 0 0 "[ . 1 . 2]" 2
250 1 16 CYS H 1 17 ASN H . . 3.450 2.771 2.577 3.036 . 0 0 "[ . 1 . 2]" 2
251 1 80 MET HA 1 81 ILE H . . 3.170 2.174 2.162 2.187 . 0 0 "[ . 1 . 2]" 2
252 1 81 ILE H 1 81 ILE MG . . 3.730 3.303 3.205 3.602 . 0 0 "[ . 1 . 2]" 2
253 1 80 MET HG3 1 81 ILE H . . 5.060 4.028 3.895 4.516 . 0 0 "[ . 1 . 2]" 2
254 1 4 CYS HA 1 81 ILE H . . 4.290 2.994 2.700 3.543 . 0 0 "[ . 1 . 2]" 2
255 1 81 ILE H 1 81 ILE HG12 . . 4.870 4.945 3.998 5.165 0.295 2 0 "[ . 1 . 2]" 2
256 1 81 ILE H 1 81 ILE HG13 . . 5.110 4.341 3.979 4.981 . 0 0 "[ . 1 . 2]" 2
257 1 81 ILE H 1 81 ILE MD . . 5.020 4.536 3.881 4.625 . 0 0 "[ . 1 . 2]" 2
258 1 3 LYS HB2 1 81 ILE H . . 5.130 4.650 4.169 5.094 . 0 0 "[ . 1 . 2]" 2
259 1 80 MET HG2 1 81 ILE H . . 4.800 4.872 4.793 5.344 0.544 15 1 "[ . 1 + 2]" 2
260 1 20 ALA HA 1 21 GLU H . . 3.010 2.291 2.148 2.761 . 0 0 "[ . 1 . 2]" 2
261 1 20 ALA MB 1 21 GLU H . . 3.650 3.100 1.998 3.527 . 0 0 "[ . 1 . 2]" 2
262 1 21 GLU H 1 21 GLU QB . . 3.110 2.440 2.163 2.913 . 0 0 "[ . 1 . 2]" 2
263 1 21 GLU H 1 22 ASP H . . 4.580 4.523 4.325 4.645 0.065 16 0 "[ . 1 . 2]" 2
264 1 21 GLU H 1 21 GLU HG2 . . 3.760 3.513 1.981 4.224 0.464 6 0 "[ . 1 . 2]" 2
265 1 21 GLU H 1 21 GLU HG3 . . 4.130 3.234 2.035 4.258 0.128 18 0 "[ . 1 . 2]" 2
266 1 84 VAL MG2 1 85 GLU H . . 4.210 3.575 3.476 3.845 . 0 0 "[ . 1 . 2]" 2
267 1 85 GLU H 1 85 GLU HG2 . . 3.770 3.610 2.285 3.986 0.216 11 0 "[ . 1 . 2]" 2
268 1 83 ASN HA 1 85 GLU H . . 5.750 4.416 4.034 4.673 . 0 0 "[ . 1 . 2]" 2
269 1 84 VAL HB 1 85 GLU H . . 3.180 1.983 1.915 2.387 . 0 0 "[ . 1 . 2]" 2
270 1 84 VAL MG1 1 85 GLU H . . 3.340 2.870 2.461 3.226 . 0 0 "[ . 1 . 2]" 2
271 1 85 GLU H 1 85 GLU HG3 . . 3.890 3.334 2.908 3.906 0.016 19 0 "[ . 1 . 2]" 2
272 1 51 CYS HB2 1 52 ALA H . . 4.450 3.880 3.729 4.239 . 0 0 "[ . 1 . 2]" 2
273 1 30 GLN QG 1 52 ALA H . . 5.650 5.774 5.709 5.875 0.225 18 0 "[ . 1 . 2]" 2
274 1 51 CYS H 1 52 ALA H . . 4.980 4.613 4.592 4.632 . 0 0 "[ . 1 . 2]" 2
275 1 52 ALA H 1 56 GLU HB2 . . 5.650 5.666 5.525 5.796 0.146 16 0 "[ . 1 . 2]" 2
276 1 33 LEU H 1 52 ALA H . . 4.580 3.305 2.988 3.971 . 0 0 "[ . 1 . 2]" 2
277 1 31 TYR HB2 1 52 ALA H . . 5.110 3.957 3.657 4.284 . 0 0 "[ . 1 . 2]" 2
278 1 51 CYS HA 1 52 ALA H . . 3.200 2.220 2.179 2.257 . 0 0 "[ . 1 . 2]" 2
279 1 2 PHE QE 1 52 ALA H . . 5.730 4.887 4.564 5.208 . 0 0 "[ . 1 . 2]" 2
280 1 51 CYS HB3 1 52 ALA H . . 4.190 2.978 2.854 3.129 . 0 0 "[ . 1 . 2]" 2
281 1 32 CYS H 1 52 ALA H . . 4.810 4.534 4.198 4.858 0.048 17 0 "[ . 1 . 2]" 2
282 1 2 PHE HZ 1 52 ALA H . . 5.420 4.999 3.785 5.434 0.014 19 0 "[ . 1 . 2]" 2
283 1 29 THR HB 1 52 ALA H . . 3.960 3.160 2.823 3.677 . 0 0 "[ . 1 . 2]" 2
284 1 32 CYS HA 1 52 ALA H . . 4.330 3.115 2.704 3.710 . 0 0 "[ . 1 . 2]" 2
285 1 29 THR H 1 30 GLN QG . . 5.770 5.124 4.371 5.762 . 0 0 "[ . 1 . 2]" 2
286 1 29 THR H 1 30 GLN H . . 4.430 4.289 4.189 4.356 . 0 0 "[ . 1 . 2]" 2
287 1 27 GLN H 1 29 THR H . . 5.510 4.660 4.534 4.802 . 0 0 "[ . 1 . 2]" 2
288 1 27 GLN HA 1 29 THR H . . 3.690 3.697 3.495 3.751 0.061 20 0 "[ . 1 . 2]" 2
289 1 29 THR H 1 29 THR MG . . 3.440 3.396 3.289 3.485 0.045 17 0 "[ . 1 . 2]" 2
290 1 28 ASN HB3 1 29 THR H . . 4.810 4.660 4.655 4.661 . 0 0 "[ . 1 . 2]" 2
291 1 26 PRO HB2 1 29 THR H . . 4.630 3.963 3.717 4.536 . 0 0 "[ . 1 . 2]" 2
292 1 28 ASN H 1 29 THR H . . 3.340 3.232 3.093 3.353 0.013 15 0 "[ . 1 . 2]" 2
293 1 28 ASN HB2 1 29 THR H . . 4.240 4.396 4.384 4.410 0.170 8 0 "[ . 1 . 2]" 2
294 1 5 PHE QD 1 83 ASN H . . 4.840 4.378 4.102 4.980 0.140 13 0 "[ . 1 . 2]" 2
295 1 81 ILE HA 1 83 ASN H . . 4.370 3.233 3.080 3.341 . 0 0 "[ . 1 . 2]" 2
296 1 5 PHE H 1 83 ASN H . . 5.420 4.309 4.157 4.535 . 0 0 "[ . 1 . 2]" 2
297 1 30 GLN QG 1 31 TYR H . . 4.600 3.385 3.151 3.797 . 0 0 "[ . 1 . 2]" 2
298 1 30 GLN H 1 31 TYR H . . 2.820 1.934 1.844 2.174 . 0 0 "[ . 1 . 2]" 2
299 1 30 GLN HE21 1 31 TYR H . . 4.850 4.802 4.157 4.982 0.132 2 0 "[ . 1 . 2]" 2
300 1 31 TYR H 1 53 SER HA . . 4.440 3.245 2.947 3.540 . 0 0 "[ . 1 . 2]" 2
301 1 31 TYR H 1 31 TYR HB2 . . 3.540 2.709 2.549 2.780 . 0 0 "[ . 1 . 2]" 2
302 1 31 TYR H 1 51 CYS HA . . 4.890 4.660 4.389 4.850 . 0 0 "[ . 1 . 2]" 2
303 1 30 GLN HB2 1 31 TYR H . . 4.420 4.344 4.222 4.516 0.096 5 0 "[ . 1 . 2]" 2
304 1 29 THR MG 1 31 TYR H . . 4.490 4.045 3.916 4.254 . 0 0 "[ . 1 . 2]" 2
305 1 29 THR HA 1 31 TYR H . . 3.920 3.694 3.558 3.854 . 0 0 "[ . 1 . 2]" 2
306 1 31 TYR H 1 52 ALA H . . 3.930 3.038 2.743 3.236 . 0 0 "[ . 1 . 2]" 2
307 1 31 TYR H 1 32 CYS H . . 4.870 4.409 4.391 4.450 . 0 0 "[ . 1 . 2]" 2
308 1 30 GLN HB3 1 31 TYR H . . 4.730 4.546 4.408 4.644 . 0 0 "[ . 1 . 2]" 2
309 1 2 PHE HZ 1 31 TYR H . . 3.970 3.525 2.840 3.848 . 0 0 "[ . 1 . 2]" 2
310 1 31 TYR H 1 54 ARG H . . 5.660 5.557 5.177 5.762 0.102 16 0 "[ . 1 . 2]" 2
311 1 29 THR HB 1 31 TYR H . . 3.920 3.024 2.850 3.212 . 0 0 "[ . 1 . 2]" 2
312 1 31 TYR H 1 31 TYR HB3 . . 3.990 3.689 3.609 3.739 . 0 0 "[ . 1 . 2]" 2
313 1 65 SER H 1 65 SER HB3 . . 3.940 2.356 2.182 2.586 . 0 0 "[ . 1 . 2]" 2
314 1 65 SER H 1 72 GLU QB . . 5.840 5.657 5.345 5.905 0.065 9 0 "[ . 1 . 2]" 2
315 1 65 SER H 1 71 THR HB . . 5.500 5.509 5.292 5.589 0.089 6 0 "[ . 1 . 2]" 2
316 1 64 HIS HB3 1 65 SER H . . 4.090 3.929 3.396 4.206 0.116 7 0 "[ . 1 . 2]" 2
317 1 64 HIS HA 1 65 SER H . . 3.250 2.163 2.139 2.245 . 0 0 "[ . 1 . 2]" 2
318 1 65 SER H 1 70 HIS H . . 4.790 4.033 3.492 4.724 . 0 0 "[ . 1 . 2]" 2
319 1 65 SER H 1 65 SER HB2 . . 3.770 2.814 2.521 3.314 . 0 0 "[ . 1 . 2]" 2
320 1 64 HIS HB2 1 65 SER H . . 4.100 3.926 3.249 4.199 0.099 16 0 "[ . 1 . 2]" 2
321 1 4 CYS HB3 1 83 ASN QD . . 5.000 3.733 3.626 3.920 . 0 0 "[ . 1 . 2]" 2
322 1 36 HIS H 1 72 GLU QG . . 5.830 4.879 3.428 5.880 0.050 20 0 "[ . 1 . 2]" 2
323 1 36 HIS H 1 36 HIS HB3 . . 3.890 3.327 2.813 3.897 0.007 2 0 "[ . 1 . 2]" 2
324 1 34 THR MG 1 36 HIS H . . 5.020 4.873 4.515 5.055 0.035 17 0 "[ . 1 . 2]" 2
325 1 36 HIS H 1 73 CYS HB2 . . 5.220 3.889 3.446 4.216 . 0 0 "[ . 1 . 2]" 2
326 1 36 HIS H 1 36 HIS HB2 . . 3.780 2.808 2.563 3.050 . 0 0 "[ . 1 . 2]" 2
327 1 35 VAL QG 1 36 HIS H . . 3.560 2.315 2.047 2.843 . 0 0 "[ . 1 . 2]" 2
328 1 36 HIS H 1 74 ARG HA . . 4.270 3.382 2.978 3.693 . 0 0 "[ . 1 . 2]" 2
329 1 36 HIS H 1 48 THR H . . 5.280 5.183 4.833 5.394 0.114 10 0 "[ . 1 . 2]" 2
330 1 35 VAL HA 1 36 HIS H . . 3.500 2.201 2.141 2.312 . 0 0 "[ . 1 . 2]" 2
331 1 39 THR H 1 39 THR MG . . 4.630 2.573 1.910 3.836 . 0 0 "[ . 1 . 2]" 2
332 1 38 PHE HB3 1 39 THR H . . 5.290 4.331 3.611 4.474 . 0 0 "[ . 1 . 2]" 2
333 1 2 PHE H 1 24 TRP HA . . 4.630 3.832 3.118 4.727 0.097 17 0 "[ . 1 . 2]" 2
334 1 2 PHE H 1 2 PHE QD . . 3.780 2.645 1.889 3.042 . 0 0 "[ . 1 . 2]" 2
335 1 1 MET HB2 1 2 PHE H . . 3.720 3.660 3.359 3.936 0.216 5 0 "[ . 1 . 2]" 2
336 1 2 PHE H 1 2 PHE QE . . 4.330 4.098 3.721 4.310 . 0 0 "[ . 1 . 2]" 2
337 1 1 MET HB3 1 2 PHE H . . 4.080 2.948 2.005 4.223 0.143 5 0 "[ . 1 . 2]" 2
338 1 2 PHE H 1 24 TRP HB2 . . 5.180 4.056 3.239 5.140 . 0 0 "[ . 1 . 2]" 2
339 1 1 MET HA 1 2 PHE H . . 3.070 2.634 2.257 3.173 0.103 18 0 "[ . 1 . 2]" 2
340 1 37 HIS H 1 38 PHE H . . 5.300 4.224 3.911 4.582 . 0 0 "[ . 1 . 2]" 2
341 1 38 PHE H 1 72 GLU HA . . 4.260 3.441 2.857 3.896 . 0 0 "[ . 1 . 2]" 2
342 1 38 PHE H 1 73 CYS H . . 5.520 4.071 3.597 4.713 . 0 0 "[ . 1 . 2]" 2
343 1 38 PHE H 1 38 PHE QD . . 3.990 4.087 4.044 4.225 0.235 8 0 "[ . 1 . 2]" 2
344 1 24 TRP H 1 24 TRP HE1 . . 4.960 4.309 4.098 4.608 . 0 0 "[ . 1 . 2]" 2
345 1 28 ASN H 1 28 ASN HD22 . . 6.000 3.499 3.077 3.968 . 0 0 "[ . 1 . 2]" 2
346 1 27 GLN H 1 28 ASN H . . 3.930 2.437 2.386 2.523 . 0 0 "[ . 1 . 2]" 2
347 1 26 PRO HA 1 28 ASN H . . 4.280 4.270 4.053 4.335 0.055 7 0 "[ . 1 . 2]" 2
348 1 27 GLN HA 1 28 ASN H . . 3.500 3.503 3.444 3.523 0.023 9 0 "[ . 1 . 2]" 2
349 1 28 ASN H 1 29 THR MG . . 4.560 3.878 3.697 4.036 . 0 0 "[ . 1 . 2]" 2
350 1 28 ASN H 1 28 ASN HB3 . . 3.630 2.964 2.912 2.992 . 0 0 "[ . 1 . 2]" 2
351 1 28 ASN H 1 28 ASN HB2 . . 3.810 3.595 3.586 3.611 . 0 0 "[ . 1 . 2]" 2
352 1 70 HIS HA 1 71 THR H . . 3.220 2.308 2.138 2.590 . 0 0 "[ . 1 . 2]" 2
353 1 71 THR H 1 71 THR MG . . 4.230 3.319 3.096 3.557 . 0 0 "[ . 1 . 2]" 2
354 1 71 THR H 1 72 GLU H . . 4.680 4.475 4.317 4.582 . 0 0 "[ . 1 . 2]" 2
355 1 39 THR HA 1 71 THR H . . 4.120 3.233 2.218 3.978 . 0 0 "[ . 1 . 2]" 2
356 1 70 HIS QB 1 71 THR H . . 3.640 2.775 2.115 3.425 . 0 0 "[ . 1 . 2]" 2
357 1 70 HIS HD2 1 71 THR H . . 4.820 4.477 3.638 4.850 0.030 10 0 "[ . 1 . 2]" 2
358 1 38 PHE QD 1 71 THR H . . 5.670 3.638 2.444 5.090 . 0 0 "[ . 1 . 2]" 2
359 1 31 TYR QD 1 32 CYS H . . 4.430 2.652 2.514 2.799 . 0 0 "[ . 1 . 2]" 2
360 1 31 TYR HB2 1 32 CYS H . . 3.750 3.796 3.658 3.883 0.133 9 0 "[ . 1 . 2]" 2
361 1 32 CYS H 1 76 CYS HA . . 4.810 3.807 3.523 4.336 . 0 0 "[ . 1 . 2]" 2
362 1 2 PHE QE 1 32 CYS H . . 5.890 5.374 4.680 5.741 . 0 0 "[ . 1 . 2]" 2
363 1 32 CYS H 1 78 GLU HB2 . . 5.400 5.490 5.388 5.591 0.191 15 0 "[ . 1 . 2]" 2
364 1 32 CYS H 1 33 LEU HA . . 5.550 4.676 4.564 4.766 . 0 0 "[ . 1 . 2]" 2
365 1 31 TYR HA 1 32 CYS H . . 3.310 2.470 2.412 2.557 . 0 0 "[ . 1 . 2]" 2
366 1 19 TRP H 1 20 ALA MB . . 5.620 4.103 3.892 4.220 . 0 0 "[ . 1 . 2]" 2
367 1 18 ARG HG3 1 19 TRP H . . 5.690 4.779 3.814 5.233 . 0 0 "[ . 1 . 2]" 2
368 1 18 ARG HB3 1 19 TRP H . . 4.360 3.039 2.801 3.346 . 0 0 "[ . 1 . 2]" 2
369 1 17 ASN HA 1 19 TRP H . . 5.200 3.988 3.814 4.082 . 0 0 "[ . 1 . 2]" 2
370 1 18 ARG HG2 1 19 TRP H . . 5.510 4.600 3.657 5.394 . 0 0 "[ . 1 . 2]" 2
371 1 18 ARG HB2 1 19 TRP H . . 4.860 3.989 3.726 4.257 . 0 0 "[ . 1 . 2]" 2
372 1 19 TRP H 1 19 TRP HB3 . . 3.850 2.691 2.509 2.847 . 0 0 "[ . 1 . 2]" 2
373 1 72 GLU QG 1 73 CYS H . . 4.640 3.901 3.125 4.486 . 0 0 "[ . 1 . 2]" 2
374 1 72 GLU H 1 73 CYS H . . 4.970 4.136 4.020 4.335 . 0 0 "[ . 1 . 2]" 2
375 1 73 CYS H 1 73 CYS HB2 . . 3.840 2.594 2.490 2.760 . 0 0 "[ . 1 . 2]" 2
376 1 37 HIS HA 1 73 CYS H . . 4.280 4.008 3.564 4.304 0.024 4 0 "[ . 1 . 2]" 2
377 1 72 GLU HA 1 73 CYS H . . 3.190 2.163 2.139 2.194 . 0 0 "[ . 1 . 2]" 2
378 1 36 HIS HB2 1 73 CYS H . . 4.560 4.251 3.385 4.608 0.048 4 0 "[ . 1 . 2]" 2
379 1 35 VAL QG 1 73 CYS H . . 4.590 3.717 3.266 4.160 . 0 0 "[ . 1 . 2]" 2
380 1 73 CYS H 1 74 ARG H . . 4.860 4.407 4.292 4.555 . 0 0 "[ . 1 . 2]" 2
381 1 35 VAL HA 1 73 CYS H . . 5.330 4.908 4.517 5.254 . 0 0 "[ . 1 . 2]" 2
382 1 68 SER H 1 68 SER HB2 . . 3.580 3.554 3.487 3.645 0.065 7 0 "[ . 1 . 2]" 2
383 1 67 ASP HB2 1 68 SER H . . 3.470 3.208 2.757 3.311 . 0 0 "[ . 1 . 2]" 2
384 1 68 SER H 1 68 SER HB3 . . 3.520 2.866 2.262 3.255 . 0 0 "[ . 1 . 2]" 2
385 1 67 ASP HB3 1 68 SER H . . 3.950 3.853 3.788 3.876 . 0 0 "[ . 1 . 2]" 2
386 1 79 GLY HA2 1 80 MET H . . 3.400 2.200 2.149 2.229 . 0 0 "[ . 1 . 2]" 2
387 1 79 GLY HA3 1 80 MET H . . 3.070 3.038 2.980 3.177 0.107 11 0 "[ . 1 . 2]" 2
388 1 80 MET H 1 81 ILE H . . 4.660 4.582 4.562 4.599 . 0 0 "[ . 1 . 2]" 2
389 1 80 MET H 1 80 MET HG3 . . 3.980 3.626 2.572 3.814 . 0 0 "[ . 1 . 2]" 2
390 1 80 MET H 1 80 MET HB2 . . 3.260 3.560 3.543 3.573 0.313 14 0 "[ . 1 . 2]" 2
391 1 80 MET H 1 80 MET HG2 . . 3.640 2.607 2.391 3.424 . 0 0 "[ . 1 . 2]" 2
392 1 92 ASN QB 1 93 ALA H . . 5.230 2.963 1.945 3.901 . 0 0 "[ . 1 . 2]" 2
393 1 12 ASP H 1 47 ILE MD . . 4.560 4.056 2.759 4.542 . 0 0 "[ . 1 . 2]" 2
394 1 12 ASP H 1 15 ASN HB3 . . 5.530 4.038 3.264 4.720 . 0 0 "[ . 1 . 2]" 2
395 1 11 GLY H 1 12 ASP H . . 4.080 2.644 2.075 2.979 . 0 0 "[ . 1 . 2]" 2
396 1 31 TYR QE 1 54 ARG H . . 4.300 4.215 3.922 4.387 0.087 12 0 "[ . 1 . 2]" 2
397 1 31 TYR QD 1 54 ARG H . . 4.890 3.031 2.802 3.278 . 0 0 "[ . 1 . 2]" 2
398 1 30 GLN H 1 54 ARG H . . 4.930 4.533 4.207 4.842 . 0 0 "[ . 1 . 2]" 2
399 1 54 ARG H 1 54 ARG QG . . 3.800 2.302 1.970 3.436 . 0 0 "[ . 1 . 2]" 2
400 1 54 ARG H 1 55 SER H . . 4.030 2.648 2.452 2.791 . 0 0 "[ . 1 . 2]" 2
401 1 53 SER HA 1 54 ARG H . . 3.260 2.571 2.460 2.727 . 0 0 "[ . 1 . 2]" 2
402 1 54 ARG H 1 54 ARG QB . . 3.060 2.480 2.171 2.724 . 0 0 "[ . 1 . 2]" 2
403 1 53 SER HB3 1 54 ARG H . . 3.810 3.776 3.494 3.903 0.093 17 0 "[ . 1 . 2]" 2
404 1 53 SER HB2 1 54 ARG H . . 3.420 2.393 1.926 2.544 . 0 0 "[ . 1 . 2]" 2
405 1 5 PHE H 1 5 PHE QD . . 3.910 3.383 3.256 3.491 . 0 0 "[ . 1 . 2]" 2
406 1 5 PHE H 1 49 LYS HG3 . . 5.510 4.387 4.207 4.772 . 0 0 "[ . 1 . 2]" 2
407 1 5 PHE H 1 5 PHE HB2 . . 3.520 2.263 2.234 2.305 . 0 0 "[ . 1 . 2]" 2
408 1 5 PHE H 1 49 LYS HG2 . . 5.260 5.556 5.404 5.953 0.693 17 1 "[ . 1 . + 2]" 2
409 1 5 PHE H 1 20 ALA MB . . 5.110 4.638 4.416 5.042 . 0 0 "[ . 1 . 2]" 2
410 1 5 PHE H 1 49 LYS HB2 . . 5.390 4.561 4.292 4.767 . 0 0 "[ . 1 . 2]" 2
411 1 5 PHE H 1 81 ILE HA . . 4.150 3.431 3.083 3.797 . 0 0 "[ . 1 . 2]" 2
412 1 4 CYS HB2 1 5 PHE H . . 4.100 4.056 3.957 4.196 0.096 11 0 "[ . 1 . 2]" 2
413 1 4 CYS HA 1 5 PHE H . . 3.480 2.352 2.253 2.427 . 0 0 "[ . 1 . 2]" 2
414 1 5 PHE H 1 83 ASN QD . . 4.010 1.947 1.865 2.089 . 0 0 "[ . 1 . 2]" 2
415 1 5 PHE H 1 5 PHE HB3 . . 3.880 3.544 3.523 3.568 . 0 0 "[ . 1 . 2]" 2
416 1 5 PHE H 1 6 THR MG . . 5.930 6.086 6.013 6.157 0.227 6 0 "[ . 1 . 2]" 2
417 1 4 CYS HB3 1 5 PHE H . . 3.700 3.333 3.155 3.581 . 0 0 "[ . 1 . 2]" 2
418 1 62 CYS H 1 62 CYS HB2 . . 3.520 2.515 2.438 2.652 . 0 0 "[ . 1 . 2]" 2
419 1 62 CYS H 1 63 HIS H . . 4.550 4.538 4.496 4.574 0.024 7 0 "[ . 1 . 2]" 2
420 1 61 GLY HA3 1 62 CYS H . . 3.380 2.433 2.270 2.553 . 0 0 "[ . 1 . 2]" 2
421 1 62 CYS H 1 62 CYS HB3 . . 3.920 3.679 3.643 3.767 . 0 0 "[ . 1 . 2]" 2
422 1 85 GLU HB3 1 86 LEU H . . 3.550 2.467 1.927 3.552 0.002 2 0 "[ . 1 . 2]" 2
423 1 86 LEU H 1 86 LEU QB . . 3.470 2.410 2.084 3.196 . 0 0 "[ . 1 . 2]" 2
424 1 13 ASN HD21 1 86 LEU H . . 5.360 4.395 3.747 4.792 . 0 0 "[ . 1 . 2]" 2
425 1 86 LEU H 1 86 LEU MD1 . . 4.830 3.516 2.108 4.302 . 0 0 "[ . 1 . 2]" 2
426 1 13 ASN HD22 1 86 LEU H . . 5.670 2.958 2.190 3.500 . 0 0 "[ . 1 . 2]" 2
427 1 86 LEU H 1 86 LEU MD2 . . 4.860 3.051 1.877 4.326 . 0 0 "[ . 1 . 2]" 2
428 1 8 GLU H 1 8 GLU HB3 . . 3.630 3.159 2.531 3.652 0.022 3 0 "[ . 1 . 2]" 2
429 1 8 GLU H 1 10 ALA MB . . 4.730 4.295 4.002 4.627 . 0 0 "[ . 1 . 2]" 2
430 1 7 CYS H 1 8 GLU H . . 4.450 4.598 4.581 4.605 0.155 8 0 "[ . 1 . 2]" 2
431 1 8 GLU H 1 9 ASN H . . 4.670 2.734 2.497 4.316 . 0 0 "[ . 1 . 2]" 2
432 1 8 GLU H 1 8 GLU QG . . 4.180 3.562 2.091 4.163 . 0 0 "[ . 1 . 2]" 2
433 1 8 GLU H 1 8 GLU HB2 . . 3.640 2.633 2.325 3.164 . 0 0 "[ . 1 . 2]" 2
434 1 8 GLU H 1 48 THR MG . . 5.300 4.280 4.209 4.503 . 0 0 "[ . 1 . 2]" 2
435 1 7 CYS HB2 1 8 GLU H . . 3.620 2.658 2.382 2.906 . 0 0 "[ . 1 . 2]" 2
436 1 7 CYS HB3 1 8 GLU H . . 3.880 3.893 3.741 3.998 0.118 7 0 "[ . 1 . 2]" 2
437 1 24 TRP H 1 25 CYS H . . 4.840 4.628 4.595 4.646 . 0 0 "[ . 1 . 2]" 2
438 1 24 TRP H 1 24 TRP HB3 . . 3.290 2.747 2.460 2.823 . 0 0 "[ . 1 . 2]" 2
439 1 23 LYS HB3 1 24 TRP H . . 3.770 3.761 3.466 3.856 0.086 9 0 "[ . 1 . 2]" 2
440 1 3 LYS HG2 1 24 TRP H . . 5.910 4.961 4.543 5.344 . 0 0 "[ . 1 . 2]" 2
441 1 3 LYS QD 1 24 TRP H . . 4.780 3.157 2.476 3.657 . 0 0 "[ . 1 . 2]" 2
442 1 24 TRP H 1 24 TRP HD1 . . 3.550 2.898 1.902 3.609 0.059 7 0 "[ . 1 . 2]" 2
443 1 24 TRP H 1 24 TRP HB2 . . 3.750 3.574 3.559 3.587 . 0 0 "[ . 1 . 2]" 2
444 1 23 LYS QG 1 24 TRP H . . 4.150 3.942 2.995 4.211 0.061 16 0 "[ . 1 . 2]" 2
445 1 23 LYS HB2 1 24 TRP H . . 3.620 2.608 2.048 2.892 . 0 0 "[ . 1 . 2]" 2
446 1 17 ASN H 1 17 ASN HB3 . . 4.210 3.568 3.482 3.611 . 0 0 "[ . 1 . 2]" 2
447 1 15 ASN HB3 1 17 ASN H . . 5.860 5.491 5.265 5.877 0.017 14 0 "[ . 1 . 2]" 2
448 1 16 CYS HB3 1 17 ASN H . . 3.770 2.671 2.236 3.014 . 0 0 "[ . 1 . 2]" 2
449 1 17 ASN H 1 17 ASN HB2 . . 3.870 2.496 2.181 2.825 . 0 0 "[ . 1 . 2]" 2
450 1 17 ASN H 1 17 ASN HD21 . . 5.010 3.681 2.171 4.747 . 0 0 "[ . 1 . 2]" 2
451 1 16 CYS HB2 1 17 ASN H . . 4.210 3.869 3.380 4.100 . 0 0 "[ . 1 . 2]" 2
452 1 69 GLU QG 1 70 HIS H . . 4.480 3.710 3.335 4.444 . 0 0 "[ . 1 . 2]" 2
453 1 40 SER QB 1 70 HIS H . . 4.650 4.733 4.380 4.894 0.244 7 0 "[ . 1 . 2]" 2
454 1 70 HIS H 1 71 THR H . . 4.530 4.480 4.313 4.557 0.027 10 0 "[ . 1 . 2]" 2
455 1 70 HIS H 1 70 HIS QB . . 3.280 2.654 2.223 3.285 0.005 11 0 "[ . 1 . 2]" 2
456 1 70 HIS H 1 70 HIS HD2 . . 4.720 3.203 1.952 4.119 . 0 0 "[ . 1 . 2]" 2
457 1 17 ASN HB3 1 18 ARG H . . 4.520 3.692 3.039 4.014 . 0 0 "[ . 1 . 2]" 2
458 1 18 ARG H 1 20 ALA H . . 4.700 4.401 3.998 4.591 . 0 0 "[ . 1 . 2]" 2
459 1 18 ARG H 1 18 ARG HD3 . . 5.740 4.725 3.928 5.799 0.059 5 0 "[ . 1 . 2]" 2
460 1 18 ARG H 1 20 ALA MB . . 5.510 5.282 4.738 5.524 0.014 4 0 "[ . 1 . 2]" 2
461 1 18 ARG H 1 18 ARG HD2 . . 5.190 5.045 4.104 5.728 0.538 20 1 "[ . 1 . +]" 2
462 1 17 ASN HB2 1 18 ARG H . . 4.110 2.722 2.499 2.921 . 0 0 "[ . 1 . 2]" 2
463 1 17 ASN HD21 1 18 ARG H . . 5.840 5.046 4.455 5.504 . 0 0 "[ . 1 . 2]" 2
464 1 18 ARG H 1 18 ARG HG3 . . 4.520 4.430 4.191 4.649 0.129 8 0 "[ . 1 . 2]" 2
465 1 18 ARG H 1 18 ARG HB3 . . 3.490 2.631 2.248 2.886 . 0 0 "[ . 1 . 2]" 2
466 1 18 ARG H 1 19 TRP H . . 3.720 2.545 2.396 2.701 . 0 0 "[ . 1 . 2]" 2
467 1 18 ARG H 1 18 ARG HB2 . . 3.390 2.470 2.213 2.905 . 0 0 "[ . 1 . 2]" 2
468 1 17 ASN H 1 18 ARG H . . 3.700 2.597 2.453 2.772 . 0 0 "[ . 1 . 2]" 2
469 1 60 VAL MG1 1 74 ARG H . . 4.900 4.815 4.595 4.955 0.055 4 0 "[ . 1 . 2]" 2
470 1 62 CYS HA 1 74 ARG H . . 3.940 3.608 3.357 3.796 . 0 0 "[ . 1 . 2]" 2
471 1 61 GLY H 1 74 ARG H . . 4.190 2.987 2.759 3.249 . 0 0 "[ . 1 . 2]" 2
472 1 35 VAL QG 1 74 ARG H . . 5.170 4.172 3.548 4.667 . 0 0 "[ . 1 . 2]" 2
473 1 74 ARG H 1 74 ARG HD2 . . 4.670 4.162 1.988 4.913 0.243 18 0 "[ . 1 . 2]" 2
474 1 74 ARG H 1 74 ARG QG . . 4.130 2.130 1.910 2.480 . 0 0 "[ . 1 . 2]" 2
475 1 60 VAL HA 1 74 ARG H . . 5.040 4.818 4.430 5.096 0.056 16 0 "[ . 1 . 2]" 2
476 1 73 CYS HB3 1 74 ARG H . . 4.130 3.280 2.656 3.636 . 0 0 "[ . 1 . 2]" 2
477 1 35 VAL HA 1 74 ARG H . . 5.700 4.540 4.293 4.904 . 0 0 "[ . 1 . 2]" 2
478 1 48 THR HB 1 49 LYS H . . 5.140 4.046 3.896 4.163 . 0 0 "[ . 1 . 2]" 2
479 1 49 LYS H 1 49 LYS HD3 . . 4.660 3.254 2.618 5.045 0.385 17 0 "[ . 1 . 2]" 2
480 1 48 THR MG 1 49 LYS H . . 3.800 2.224 2.014 2.432 . 0 0 "[ . 1 . 2]" 2
481 1 8 GLU HA 1 49 LYS H . . 4.230 4.001 3.808 4.226 . 0 0 "[ . 1 . 2]" 2
482 1 47 ILE MG 1 49 LYS H . . 5.060 4.447 4.163 4.899 . 0 0 "[ . 1 . 2]" 2
483 1 48 THR HA 1 49 LYS H . . 3.420 2.173 2.149 2.208 . 0 0 "[ . 1 . 2]" 2
484 1 5 PHE QD 1 84 VAL H . . 5.250 4.385 4.193 4.651 . 0 0 "[ . 1 . 2]" 2
485 1 84 VAL H 1 84 VAL HB . . 3.200 2.573 2.395 2.669 . 0 0 "[ . 1 . 2]" 2
486 1 83 ASN HB2 1 84 VAL H . . 4.900 4.433 4.379 4.501 . 0 0 "[ . 1 . 2]" 2
487 1 84 VAL H 1 85 GLU H . . 3.230 3.023 2.578 3.237 0.007 6 0 "[ . 1 . 2]" 2
488 1 83 ASN H 1 84 VAL H . . 4.430 3.380 3.203 3.522 . 0 0 "[ . 1 . 2]" 2
489 1 83 ASN HB3 1 84 VAL H . . 5.150 4.650 4.619 4.657 . 0 0 "[ . 1 . 2]" 2
490 1 82 CYS HA 1 84 VAL H . . 4.580 3.680 3.564 3.842 . 0 0 "[ . 1 . 2]" 2
491 1 48 THR H 1 48 THR HB . . 3.690 2.945 2.755 3.045 . 0 0 "[ . 1 . 2]" 2
492 1 34 THR MG 1 48 THR H . . 5.260 4.581 4.163 4.920 . 0 0 "[ . 1 . 2]" 2
493 1 48 THR H 1 49 LYS HD3 . . 5.720 4.111 3.002 6.608 0.888 17 1 "[ . 1 . + 2]" 2
494 1 35 VAL QG 1 48 THR H . . 4.090 3.687 1.841 4.128 0.038 4 0 "[ . 1 . 2]" 2
495 1 36 HIS HA 1 48 THR H . . 4.720 3.797 3.322 4.086 . 0 0 "[ . 1 . 2]" 2
496 1 47 ILE HA 1 48 THR H . . 3.110 2.195 2.147 2.289 . 0 0 "[ . 1 . 2]" 2
497 1 47 ILE MG 1 48 THR H . . 3.660 2.314 1.945 2.648 . 0 0 "[ . 1 . 2]" 2
498 1 35 VAL HB 1 48 THR H . . 3.900 3.233 2.879 4.141 0.241 7 0 "[ . 1 . 2]" 2
499 1 60 VAL MG1 1 76 CYS H . . 3.780 3.403 2.688 3.798 0.018 15 0 "[ . 1 . 2]" 2
500 1 75 SER HB2 1 76 CYS H . . 4.350 3.733 3.526 3.958 . 0 0 "[ . 1 . 2]" 2
501 1 76 CYS H 1 76 CYS HB2 . . 4.050 2.796 2.383 3.032 . 0 0 "[ . 1 . 2]" 2
502 1 75 SER HB3 1 76 CYS H . . 3.960 3.110 2.683 3.922 . 0 0 "[ . 1 . 2]" 2
503 1 53 SER H 1 56 GLU HB2 . . 3.690 1.864 1.818 1.901 . 0 0 "[ . 1 . 2]" 2
504 1 53 SER H 1 56 GLU HB3 . . 4.310 3.373 3.172 3.513 . 0 0 "[ . 1 . 2]" 2
505 1 53 SER H 1 53 SER HB3 . . 3.730 2.940 2.565 3.212 . 0 0 "[ . 1 . 2]" 2
506 1 53 SER H 1 54 ARG H . . 4.870 4.400 4.330 4.468 . 0 0 "[ . 1 . 2]" 2
507 1 52 ALA HA 1 53 SER H . . 3.110 2.716 2.599 2.892 . 0 0 "[ . 1 . 2]" 2
508 1 53 SER H 1 56 GLU HG2 . . 4.560 2.681 2.018 3.904 . 0 0 "[ . 1 . 2]" 2
509 1 81 ILE HB 1 82 CYS H . . 5.170 4.598 4.457 4.642 . 0 0 "[ . 1 . 2]" 2
510 1 79 GLY H 1 82 CYS H . . 5.220 5.219 5.089 5.351 0.131 11 0 "[ . 1 . 2]" 2
511 1 81 ILE MG 1 82 CYS H . . 4.730 3.659 3.428 3.776 . 0 0 "[ . 1 . 2]" 2
512 1 81 ILE HA 1 82 CYS H . . 3.460 2.815 2.724 2.944 . 0 0 "[ . 1 . 2]" 2
513 1 81 ILE H 1 82 CYS H . . 3.940 2.958 2.851 3.039 . 0 0 "[ . 1 . 2]" 2
514 1 82 CYS H 1 82 CYS HB3 . . 3.730 2.528 2.365 2.641 . 0 0 "[ . 1 . 2]" 2
515 1 4 CYS HA 1 82 CYS H . . 5.190 4.435 4.202 4.808 . 0 0 "[ . 1 . 2]" 2
516 1 82 CYS H 1 83 ASN H . . 3.770 2.594 2.392 2.747 . 0 0 "[ . 1 . 2]" 2
517 1 81 ILE HG12 1 82 CYS H . . 5.290 4.972 4.868 5.610 0.320 2 0 "[ . 1 . 2]" 2
518 1 91 THR MG 1 92 ASN H . . 5.280 3.381 1.944 4.145 . 0 0 "[ . 1 . 2]" 2
519 1 92 ASN H 1 93 ALA H . . 4.610 4.077 2.157 4.586 . 0 0 "[ . 1 . 2]" 2
520 1 57 CYS HB2 1 58 HIS H . . 4.900 4.500 4.428 4.576 . 0 0 "[ . 1 . 2]" 2
521 1 60 VAL MG2 1 75 SER HA . . 4.490 3.222 2.816 3.672 . 0 0 "[ . 1 . 2]" 2
522 1 39 THR HA 1 70 HIS HA . . 4.290 2.203 1.945 3.085 . 0 0 "[ . 1 . 2]" 2
523 1 24 TRP HA 1 25 CYS HA . . 4.710 4.333 4.320 4.349 . 0 0 "[ . 1 . 2]" 2
524 1 25 CYS HA 1 26 PRO HA . . 4.370 4.376 4.373 4.380 0.010 8 0 "[ . 1 . 2]" 2
525 1 25 CYS HA 1 26 PRO QG . . 4.290 3.879 3.705 4.044 . 0 0 "[ . 1 . 2]" 2
526 1 25 CYS HA 1 26 PRO HD2 . . 3.550 2.851 2.575 2.977 . 0 0 "[ . 1 . 2]" 2
527 1 25 CYS HA 1 26 PRO HD3 . . 3.220 2.069 1.980 2.279 . 0 0 "[ . 1 . 2]" 2
528 1 15 ASN HA 1 18 ARG HE . . 5.630 5.097 3.834 5.678 0.048 12 0 "[ . 1 . 2]" 2
529 1 15 ASN HA 1 18 ARG HB3 . . 4.270 2.924 2.339 3.465 . 0 0 "[ . 1 . 2]" 2
530 1 15 ASN HA 1 18 ARG HB2 . . 4.700 3.347 2.614 4.150 . 0 0 "[ . 1 . 2]" 2
531 1 62 CYS HB2 1 71 THR MG . . 4.380 4.306 3.884 4.422 0.042 6 0 "[ . 1 . 2]" 2
532 1 64 HIS HD2 1 71 THR MG . . 4.350 2.870 1.918 4.405 0.055 16 0 "[ . 1 . 2]" 2
533 1 62 CYS HB3 1 71 THR MG . . 3.940 3.271 3.060 3.472 . 0 0 "[ . 1 . 2]" 2
534 1 13 ASN HA 1 47 ILE MD . . 4.070 3.637 2.511 4.100 0.030 12 0 "[ . 1 . 2]" 2
535 1 10 ALA MB 1 47 ILE MD . . 3.590 3.628 3.268 3.741 0.151 4 0 "[ . 1 . 2]" 2
536 1 13 ASN H 1 47 ILE MD . . 4.630 3.474 2.363 4.141 . 0 0 "[ . 1 . 2]" 2
537 1 47 ILE MD 1 48 THR H . . 5.210 5.058 4.830 5.241 0.031 5 0 "[ . 1 . 2]" 2
538 1 47 ILE MD 1 86 LEU MD2 . . 3.760 2.777 1.823 3.804 0.044 17 0 "[ . 1 . 2]" 2
539 1 3 LYS H 1 80 MET ME . . 3.630 3.112 2.455 3.316 . 0 0 "[ . 1 . 2]" 2
540 1 80 MET ME 1 81 ILE MG . . 4.270 3.029 2.735 3.443 . 0 0 "[ . 1 . 2]" 2
541 1 80 MET ME 1 81 ILE H . . 4.990 4.380 4.052 4.533 . 0 0 "[ . 1 . 2]" 2
542 1 3 LYS HB2 1 80 MET ME . . 3.500 3.410 2.300 3.538 0.038 6 0 "[ . 1 . 2]" 2
543 1 2 PHE HA 1 80 MET ME . . 3.580 3.508 3.115 3.634 0.054 15 0 "[ . 1 . 2]" 2
544 1 24 TRP HA 1 25 CYS HB2 . . 4.400 4.414 4.351 4.466 0.066 14 0 "[ . 1 . 2]" 2
545 1 3 LYS HG3 1 24 TRP HA . . 3.550 3.601 3.556 3.673 0.123 2 0 "[ . 1 . 2]" 2
546 1 6 THR HB 1 51 CYS H . . 5.880 5.042 4.891 5.284 . 0 0 "[ . 1 . 2]" 2
547 1 57 CYS H 1 58 HIS HB2 . . 4.370 4.319 4.200 4.472 0.102 14 0 "[ . 1 . 2]" 2
548 1 5 PHE HB2 1 49 LYS HG3 . . 5.140 2.592 2.336 3.003 . 0 0 "[ . 1 . 2]" 2
549 1 62 CYS HA 1 71 THR MG . . 4.990 4.945 4.744 5.092 0.102 7 0 "[ . 1 . 2]" 2
550 1 62 CYS HA 1 73 CYS HA . . 3.430 2.022 1.955 2.114 . 0 0 "[ . 1 . 2]" 2
551 1 69 GLU HB2 1 70 HIS H . . 6.000 4.409 4.319 4.476 . 0 0 "[ . 1 . 2]" 2
552 1 34 THR HA 1 75 SER H . . 6.000 4.615 4.455 4.820 . 0 0 "[ . 1 . 2]" 2
553 1 34 THR HA 1 49 LYS HA . . 3.730 2.802 2.555 3.086 . 0 0 "[ . 1 . 2]" 2
554 1 5 PHE QD 1 20 ALA MB . . 4.060 1.980 1.886 2.338 . 0 0 "[ . 1 . 2]" 2
555 1 6 THR H 1 20 ALA MB . . 3.700 1.924 1.858 2.164 . 0 0 "[ . 1 . 2]" 2
556 1 5 PHE HA 1 20 ALA MB . . 3.960 2.199 1.941 2.738 . 0 0 "[ . 1 . 2]" 2
557 1 17 ASN HA 1 20 ALA MB . . 4.280 3.253 2.543 3.883 . 0 0 "[ . 1 . 2]" 2
558 1 6 THR MG 1 20 ALA MB . . 4.220 4.269 4.213 4.354 0.134 12 0 "[ . 1 . 2]" 2
559 1 12 ASP HA 1 47 ILE MD . . 3.770 2.902 2.146 3.594 . 0 0 "[ . 1 . 2]" 2
560 1 14 TYR HB2 1 15 ASN H . . 4.740 3.482 3.283 4.009 . 0 0 "[ . 1 . 2]" 2
561 1 2 PHE HB2 1 80 MET HA . . 4.020 2.265 1.975 2.667 . 0 0 "[ . 1 . 2]" 2
562 1 10 ALA H 1 10 ALA MB . . 3.660 2.651 2.391 2.790 . 0 0 "[ . 1 . 2]" 2
563 1 10 ALA MB 1 15 ASN HB3 . . 4.670 2.946 2.369 3.563 . 0 0 "[ . 1 . 2]" 2
564 1 7 CYS HB2 1 10 ALA MB . . 4.150 2.928 2.677 3.129 . 0 0 "[ . 1 . 2]" 2
565 1 10 ALA MB 1 16 CYS HB2 . . 3.790 2.162 1.965 2.647 . 0 0 "[ . 1 . 2]" 2
566 1 10 ALA MB 1 11 GLY H . . 3.950 3.128 2.237 3.523 . 0 0 "[ . 1 . 2]" 2
567 1 10 ALA MB 1 12 ASP H . . 3.930 3.122 2.243 3.492 . 0 0 "[ . 1 . 2]" 2
568 1 7 CYS HB3 1 10 ALA MB . . 4.050 4.050 3.821 4.408 0.358 3 0 "[ . 1 . 2]" 2
569 1 10 ALA MB 1 15 ASN HB2 . . 4.500 2.598 2.169 3.277 . 0 0 "[ . 1 . 2]" 2
570 1 21 GLU QB 1 23 LYS QG . . 4.240 2.717 1.903 3.802 . 0 0 "[ . 1 . 2]" 2
571 1 30 GLN HA 1 30 GLN QG . . 3.660 3.353 3.306 3.430 . 0 0 "[ . 1 . 2]" 2
572 1 2 PHE QE 1 30 GLN HA . . 3.930 3.201 2.035 3.649 . 0 0 "[ . 1 . 2]" 2
573 1 54 ARG QG 1 57 CYS H . . 6.000 5.825 5.631 5.990 . 0 0 "[ . 1 . 2]" 2
574 1 54 ARG HA 1 54 ARG QG . . 3.930 2.491 2.152 2.667 . 0 0 "[ . 1 . 2]" 2
575 1 31 TYR QD 1 53 SER HA . . 4.430 3.019 2.794 3.328 . 0 0 "[ . 1 . 2]" 2
576 1 29 THR HA 1 53 SER HA . . 3.400 3.452 3.275 3.543 0.143 15 0 "[ . 1 . 2]" 2
577 1 3 LYS H 1 81 ILE MG . . 5.210 4.865 4.531 5.267 0.057 15 0 "[ . 1 . 2]" 2
578 1 81 ILE MG 1 82 CYS HA . . 4.590 3.609 3.424 3.692 . 0 0 "[ . 1 . 2]" 2
579 1 15 ASN H 1 15 ASN HB3 . . 4.150 3.572 3.531 3.592 . 0 0 "[ . 1 . 2]" 2
580 1 34 THR MG 1 86 LEU HA . . 4.320 3.914 2.998 4.379 0.059 12 0 "[ . 1 . 2]" 2
581 1 3 LYS HA 1 23 LYS H . . 4.530 4.367 4.137 4.549 0.019 16 0 "[ . 1 . 2]" 2
582 1 37 HIS HA 1 72 GLU HA . . 3.970 2.985 2.431 3.412 . 0 0 "[ . 1 . 2]" 2
583 1 34 THR H 1 76 CYS HA . . 3.750 3.708 3.446 3.906 0.156 16 0 "[ . 1 . 2]" 2
584 1 33 LEU HA 1 76 CYS HA . . 3.760 2.686 2.318 2.985 . 0 0 "[ . 1 . 2]" 2
585 1 29 THR MG 1 51 CYS HB2 . . 4.070 2.530 2.177 3.219 . 0 0 "[ . 1 . 2]" 2
586 1 29 THR MG 1 53 SER HA . . 4.270 4.212 3.985 4.300 0.030 14 0 "[ . 1 . 2]" 2
587 1 29 THR HA 1 29 THR MG . . 3.310 2.183 2.077 2.274 . 0 0 "[ . 1 . 2]" 2
588 1 26 PRO QG 1 29 THR MG . . 3.300 2.497 1.918 2.805 . 0 0 "[ . 1 . 2]" 2
589 1 26 PRO HD2 1 29 THR MG . . 3.890 2.907 2.533 3.198 . 0 0 "[ . 1 . 2]" 2
590 1 29 THR MG 1 51 CYS HB3 . . 3.760 2.650 2.080 3.208 . 0 0 "[ . 1 . 2]" 2
591 1 26 PRO HD3 1 29 THR MG . . 4.270 4.177 3.824 4.297 0.027 11 0 "[ . 1 . 2]" 2
592 1 29 THR MG 1 53 SER H . . 4.390 3.788 3.624 4.042 . 0 0 "[ . 1 . 2]" 2
593 1 1 MET ME 1 24 TRP HB3 . . 4.120 3.506 2.806 4.126 0.006 4 0 "[ . 1 . 2]" 2
594 1 1 MET ME 1 24 TRP HB2 . . 4.090 3.265 2.139 4.034 . 0 0 "[ . 1 . 2]" 2
595 1 10 ALA MB 1 16 CYS HB3 . . 4.090 3.376 3.122 3.925 . 0 0 "[ . 1 . 2]" 2
596 1 13 ASN HD21 1 85 GLU HA . . 4.530 3.756 2.929 4.690 0.160 20 0 "[ . 1 . 2]" 2
597 1 84 VAL MG1 1 85 GLU HA . . 4.490 3.750 3.387 4.090 . 0 0 "[ . 1 . 2]" 2
598 1 85 GLU HA 1 86 LEU H . . 3.340 2.437 2.140 2.673 . 0 0 "[ . 1 . 2]" 2
599 1 13 ASN HD22 1 85 GLU HA . . 3.690 3.001 2.259 3.743 0.053 13 0 "[ . 1 . 2]" 2
600 1 78 GLU HA 1 79 GLY H . . 3.410 2.342 2.208 3.499 0.089 11 0 "[ . 1 . 2]" 2
601 1 6 THR HA 1 51 CYS H . . 3.980 4.019 3.899 4.083 0.103 11 0 "[ . 1 . 2]" 2
602 1 6 THR HA 1 49 LYS HB2 . . 4.880 4.139 3.966 4.624 . 0 0 "[ . 1 . 2]" 2
603 1 8 GLU QG 1 9 ASN H . . 4.600 3.562 2.477 4.055 . 0 0 "[ . 1 . 2]" 2
604 1 21 GLU HA 1 22 ASP HA . . 4.270 4.351 4.343 4.374 0.104 12 0 "[ . 1 . 2]" 2
605 1 52 ALA MB 1 56 GLU H . . 5.300 4.356 4.279 4.482 . 0 0 "[ . 1 . 2]" 2
606 1 52 ALA MB 1 56 GLU HB2 . . 3.340 2.089 1.955 2.403 . 0 0 "[ . 1 . 2]" 2
607 1 51 CYS HA 1 52 ALA MB . . 4.370 3.882 3.823 3.920 . 0 0 "[ . 1 . 2]" 2
608 1 52 ALA MB 1 56 GLU HB3 . . 3.720 2.883 2.592 3.233 . 0 0 "[ . 1 . 2]" 2
609 1 52 ALA MB 1 56 GLU HG2 . . 4.120 3.740 3.284 4.474 0.354 10 0 "[ . 1 . 2]" 2
610 1 52 ALA MB 1 53 SER H . . 3.570 1.928 1.856 2.027 . 0 0 "[ . 1 . 2]" 2
611 1 57 CYS HA 1 60 VAL MG1 . . 3.950 2.878 2.120 3.462 . 0 0 "[ . 1 . 2]" 2
612 1 3 LYS HG2 1 24 TRP HA . . 5.570 4.780 4.680 4.823 . 0 0 "[ . 1 . 2]" 2
613 1 12 ASP HB3 1 13 ASN H . . 4.270 3.467 3.048 3.901 . 0 0 "[ . 1 . 2]" 2
614 1 4 CYS HA 1 81 ILE HA . . 3.570 2.304 2.088 2.630 . 0 0 "[ . 1 . 2]" 2
615 1 8 GLU QG 1 48 THR MG . . 3.900 2.931 2.483 3.594 . 0 0 "[ . 1 . 2]" 2
616 1 48 THR H 1 48 THR MG . . 4.260 3.972 3.906 4.010 . 0 0 "[ . 1 . 2]" 2
617 1 26 PRO HD2 1 51 CYS HB3 . . 4.100 2.613 2.155 3.301 . 0 0 "[ . 1 . 2]" 2
618 1 33 LEU QD 1 52 ALA MB . . 3.120 2.393 1.740 3.044 . 0 0 "[ . 1 . 2]" 2
619 1 26 PRO HB2 1 29 THR MG . . 4.560 2.541 2.238 3.353 . 0 0 "[ . 1 . 2]" 2
620 1 5 PHE HB3 1 49 LYS HG3 . . 4.990 2.582 2.171 3.144 . 0 0 "[ . 1 . 2]" 2
621 1 47 ILE MD 1 86 LEU MD1 . . 3.580 2.983 1.907 3.846 0.266 4 0 "[ . 1 . 2]" 2
622 1 5 PHE QD 1 84 VAL HA . . 3.950 2.804 2.543 3.171 . 0 0 "[ . 1 . 2]" 2
623 1 17 ASN HD22 1 84 VAL HA . . 4.810 4.499 3.785 4.838 0.028 19 0 "[ . 1 . 2]" 2
624 1 5 PHE HZ 1 84 VAL HA . . 4.670 4.535 4.213 4.692 0.022 11 0 "[ . 1 . 2]" 2
625 1 85 GLU H 1 85 GLU HB2 . . 3.930 2.553 2.242 2.755 . 0 0 "[ . 1 . 2]" 2
626 1 35 VAL QG 1 74 ARG HA . . 4.170 3.105 2.700 3.598 . 0 0 "[ . 1 . 2]" 2
627 1 64 HIS HA 1 71 THR MG . . 4.750 1.927 1.872 2.017 . 0 0 "[ . 1 . 2]" 2
628 1 63 HIS H 1 71 THR HA . . 5.260 4.225 4.036 4.587 . 0 0 "[ . 1 . 2]" 2
629 1 64 HIS HA 1 71 THR HA . . 3.980 2.404 2.000 2.849 . 0 0 "[ . 1 . 2]" 2
630 1 36 HIS HA 1 47 ILE HA . . 4.210 3.109 2.603 3.443 . 0 0 "[ . 1 . 2]" 2
631 1 10 ALA MB 1 16 CYS HA . . 3.740 2.203 1.911 2.712 . 0 0 "[ . 1 . 2]" 2
632 1 8 GLU HA 1 9 ASN H . . 3.500 3.521 2.848 3.567 0.067 9 0 "[ . 1 . 2]" 2
633 1 34 THR MG 1 47 ILE MG . . 3.770 3.459 2.532 3.783 0.013 13 0 "[ . 1 . 2]" 2
634 1 36 HIS HA 1 47 ILE MG . . 5.220 3.405 2.497 4.093 . 0 0 "[ . 1 . 2]" 2
635 1 6 THR MG 1 50 LYS HA . . 3.340 2.246 2.004 2.707 . 0 0 "[ . 1 . 2]" 2
636 1 32 CYS HB3 1 83 ASN HB3 . . 3.810 2.958 2.029 3.506 . 0 0 "[ . 1 . 2]" 2
637 1 69 GLU HB3 1 70 HIS H . . 5.630 4.596 4.459 4.657 . 0 0 "[ . 1 . 2]" 2
638 1 18 ARG HA 1 20 ALA H . . 5.220 4.996 4.426 5.235 0.015 6 0 "[ . 1 . 2]" 2
639 1 29 THR MG 1 52 ALA HA . . 4.000 2.325 1.931 2.774 . 0 0 "[ . 1 . 2]" 2
640 1 38 PHE HB2 1 39 THR H . . 5.550 4.294 4.031 4.628 . 0 0 "[ . 1 . 2]" 2
641 1 1 MET HA 1 2 PHE QD . . 4.450 3.521 2.889 4.670 0.220 5 0 "[ . 1 . 2]" 2
642 1 34 THR MG 1 49 LYS HA . . 4.710 4.265 3.960 4.496 . 0 0 "[ . 1 . 2]" 2
643 1 49 LYS HA 1 83 ASN QD . . 5.890 4.103 3.993 4.264 . 0 0 "[ . 1 . 2]" 2
644 1 26 PRO HD3 1 51 CYS HB2 . . 5.400 3.195 2.527 3.704 . 0 0 "[ . 1 . 2]" 2
645 1 26 PRO HD3 1 51 CYS HB3 . . 4.680 3.974 3.296 4.700 0.020 20 0 "[ . 1 . 2]" 2
646 1 25 CYS HB2 1 26 PRO HD3 . . 6.000 4.342 4.216 4.612 . 0 0 "[ . 1 . 2]" 2
647 1 77 CYS HB3 1 78 GLU H . . 4.110 4.137 3.860 4.211 0.101 19 0 "[ . 1 . 2]" 2
648 1 32 CYS HA 1 51 CYS HA . . 3.970 2.481 2.003 2.937 . 0 0 "[ . 1 . 2]" 2
649 1 32 CYS HA 1 52 ALA MB . . 4.700 4.003 3.565 4.307 . 0 0 "[ . 1 . 2]" 2
650 1 74 ARG H 1 74 ARG HD3 . . 6.000 4.174 2.072 4.749 . 0 0 "[ . 1 . 2]" 2
651 1 35 VAL HA 1 75 SER H . . 4.740 3.815 3.555 4.062 . 0 0 "[ . 1 . 2]" 2
652 1 35 VAL HA 1 74 ARG HA . . 3.900 2.220 1.983 2.643 . 0 0 "[ . 1 . 2]" 2
653 1 31 TYR HB3 1 53 SER H . . 4.940 5.020 4.891 5.226 0.286 20 0 "[ . 1 . 2]" 2
654 1 15 ASN H 1 15 ASN HB2 . . 3.740 2.450 2.246 2.736 . 0 0 "[ . 1 . 2]" 2
655 1 15 ASN HB2 1 18 ARG H . . 5.780 5.515 5.371 5.679 . 0 0 "[ . 1 . 2]" 2
656 1 31 TYR HA 1 78 GLU HA . . 5.010 3.489 2.912 3.859 . 0 0 "[ . 1 . 2]" 2
657 1 60 VAL HA 1 74 ARG HB2 . . 4.870 4.703 4.362 4.929 0.059 10 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 247
_Distance_constraint_stats_list.Viol_total 649.457
_Distance_constraint_stats_list.Viol_max 0.400
_Distance_constraint_stats_list.Viol_rms 0.0928
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0902
_Distance_constraint_stats_list.Viol_average_violations_only 0.1315
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 CYS 2.730 0.186 13 0 "[ . 1 . 2]"
1 7 CYS 5.406 0.361 12 0 "[ . 1 . 2]"
1 16 CYS 5.406 0.361 12 0 "[ . 1 . 2]"
1 25 CYS 5.349 0.259 20 0 "[ . 1 . 2]"
1 32 CYS 2.730 0.186 13 0 "[ . 1 . 2]"
1 51 CYS 5.349 0.259 20 0 "[ . 1 . 2]"
1 57 CYS 5.871 0.344 16 0 "[ . 1 . 2]"
1 62 CYS 3.498 0.125 13 0 "[ . 1 . 2]"
1 73 CYS 3.498 0.125 13 0 "[ . 1 . 2]"
1 76 CYS 5.871 0.344 16 0 "[ . 1 . 2]"
1 77 CYS 9.618 0.400 15 0 "[ . 1 . 2]"
1 82 CYS 9.618 0.400 15 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 CYS SG 1 32 CYS SG . . 2.000 1.954 1.899 2.112 0.112 20 0 "[ . 1 . 2]" 3
2 1 4 CYS SG 1 32 CYS CB . . 3.000 3.032 2.956 3.116 0.116 13 0 "[ . 1 . 2]" 3
3 1 4 CYS CB 1 32 CYS SG . . 3.000 3.076 2.936 3.186 0.186 13 0 "[ . 1 . 2]" 3
4 1 7 CYS SG 1 16 CYS SG . . 2.000 2.009 1.817 2.143 0.143 18 0 "[ . 1 . 2]" 3
5 1 7 CYS SG 1 16 CYS CB . . 3.000 3.171 3.012 3.361 0.361 12 0 "[ . 1 . 2]" 3
6 1 7 CYS CB 1 16 CYS SG . . 3.000 3.037 2.921 3.136 0.136 20 0 "[ . 1 . 2]" 3
7 1 25 CYS SG 1 51 CYS SG . . 2.000 1.917 1.812 1.971 . 0 0 "[ . 1 . 2]" 3
8 1 25 CYS SG 1 51 CYS CB . . 3.000 3.161 3.016 3.259 0.259 20 0 "[ . 1 . 2]" 3
9 1 25 CYS CB 1 51 CYS SG . . 3.000 3.107 3.000 3.193 0.193 16 0 "[ . 1 . 2]" 3
10 1 57 CYS SG 1 76 CYS SG . . 2.000 2.089 1.904 2.208 0.208 16 0 "[ . 1 . 2]" 3
11 1 57 CYS SG 1 76 CYS CB . . 3.000 3.184 3.063 3.344 0.344 16 0 "[ . 1 . 2]" 3
12 1 57 CYS CB 1 76 CYS SG . . 3.000 2.969 2.905 3.027 0.027 19 0 "[ . 1 . 2]" 3
13 1 62 CYS SG 1 73 CYS SG . . 2.000 2.058 1.984 2.113 0.113 6 0 "[ . 1 . 2]" 3
14 1 62 CYS SG 1 73 CYS CB . . 3.000 3.082 3.020 3.125 0.125 13 0 "[ . 1 . 2]" 3
15 1 62 CYS CB 1 73 CYS SG . . 3.000 3.029 2.978 3.115 0.115 16 0 "[ . 1 . 2]" 3
16 1 77 CYS SG 1 82 CYS SG . . 2.000 1.873 1.763 1.914 . 0 0 "[ . 1 . 2]" 3
17 1 77 CYS SG 1 82 CYS CB . . 3.000 3.270 3.166 3.400 0.400 15 0 "[ . 1 . 2]" 3
18 1 77 CYS CB 1 82 CYS SG . . 3.000 3.210 2.996 3.303 0.303 16 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 80
_Distance_constraint_stats_list.Viol_count 1579
_Distance_constraint_stats_list.Viol_total 11543.751
_Distance_constraint_stats_list.Viol_max 0.704
_Distance_constraint_stats_list.Viol_rms 0.1827
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3607
_Distance_constraint_stats_list.Viol_average_violations_only 0.3655
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 LYS 6.091 0.460 16 0 "[ . 1 . 2]"
1 5 PHE 43.452 0.675 19 20 [*************-****+*]
1 7 CYS 20.593 0.629 7 13 "[** ** +**1 * *-***2]"
1 12 ASP 13.478 0.556 8 1 "[ . + 1 . 2]"
1 13 ASN 35.382 0.613 17 16 "[*** ***-** * **+***]"
1 14 TYR 17.347 0.570 5 7 "[ - +* 1 * * ** 2]"
1 15 ASN 13.591 0.528 20 2 "[- . 1 . +]"
1 16 CYS 18.733 0.556 8 2 "[ . + * . 2]"
1 17 ASN 17.078 0.565 18 12 "[* * * *-*1 ***+**]"
1 18 ARG 17.347 0.570 5 7 "[ - +* 1 * * ** 2]"
1 19 TRP 13.591 0.528 20 2 "[- . 1 . +]"
1 20 ALA 5.256 0.522 10 1 "[ . + . 2]"
1 21 GLU 18.868 0.581 18 16 "[** ******1*** ***+*2]"
1 23 LYS 18.868 0.581 18 16 "[** ******1*** ***+*2]"
1 27 GLN 18.103 0.562 11 13 "[ ** ***1+***.* *-*]"
1 29 THR 18.103 0.562 11 13 "[ ** ***1+***.* *-*]"
1 30 GLN 8.969 0.644 20 2 "[ . 1 -. +]"
1 31 TYR 10.158 0.443 17 0 "[ . 1 . 2]"
1 32 CYS 34.255 0.594 5 16 "[****+-** ** **. ****]"
1 33 LEU 25.604 0.680 16 7 "[** . * 1 * *+- 2]"
1 34 THR 27.925 0.646 16 14 "[ * .*-* ******+* **]"
1 35 VAL 24.430 0.642 6 18 "[* ***+-*********** *]"
1 36 HIS 24.318 0.604 16 13 "[ * *. * ***-* *+***2]"
1 37 HIS 17.825 0.704 19 12 "[ ***.* **1** * - +*]"
1 38 PHE 22.945 0.577 18 10 "[ -. ***** ***+ 2]"
1 40 SER 19.428 0.667 7 19 "[***-**+****** ******]"
1 46 SER 17.825 0.704 19 12 "[ ***.* **1** * - +*]"
1 48 THR 24.430 0.642 6 18 "[* ***+-*********** *]"
1 49 LYS 20.593 0.629 7 13 "[** ** +**1 * *-***2]"
1 50 LYS 25.604 0.680 16 7 "[** . * 1 * *+- 2]"
1 52 ALA 19.127 0.644 20 2 "[ . 1 -. +]"
1 53 SER 36.943 0.670 20 20 [-******************+]
1 55 SER 13.988 0.512 1 4 "[+ . 1 * .- * 2]"
1 56 GLU 22.148 0.660 1 18 "[+*******-**** *****2]"
1 57 CYS 14.795 0.670 20 8 "[-* . * 1** *.* +]"
1 58 HIS 13.988 0.512 1 4 "[+ . 1 * .- * 2]"
1 61 GLY 37.970 0.628 13 18 "[*** *****1**+-******]"
1 63 HIS 31.837 0.597 18 15 "[* *** *****-***+ *]"
1 65 SER 12.897 0.564 6 8 "[ *.+ *- ** . * *]"
1 67 ASP 10.687 0.574 17 2 "[ -. 1 . + 2]"
1 68 SER 12.897 0.564 6 8 "[ *.+ *- ** . * *]"
1 69 GLU 19.428 0.667 7 19 "[***-**+****** ******]"
1 71 THR 22.945 0.577 18 10 "[ -. ***** ***+ 2]"
1 72 GLU 31.837 0.597 18 15 "[* *** *****-***+ *]"
1 73 CYS 24.318 0.604 16 13 "[ * *. * ***-* *+***2]"
1 74 ARG 37.970 0.628 13 18 "[*** *****1**+-******]"
1 75 SER 27.925 0.646 16 14 "[ * .*-* ******+* **]"
1 77 CYS 34.255 0.594 5 16 "[****+-** ** **. ****]"
1 79 GLY 13.765 0.518 18 2 "[ . 1 - . + 2]"
1 81 ILE 6.091 0.460 16 0 "[ . 1 . 2]"
1 82 CYS 24.850 0.518 18 3 "[ . 1 -* . + 2]"
1 83 ASN 43.452 0.675 19 20 [*************-****+*]
1 84 VAL 11.085 0.516 13 1 "[ . 1 + . 2]"
1 86 LEU 18.304 0.613 17 13 "[*** **** * * - +* *]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 PHE O 1 83 ASN QD . . 1.800 2.360 2.288 2.445 0.645 17 19 "[** **********-**+***]" 4
2 1 5 PHE O 1 83 ASN ND2 . . 2.700 3.105 3.018 3.235 0.535 17 1 "[ . 1 . + 2]" 4
3 1 5 PHE H 1 83 ASN OD1 . . 1.800 2.401 2.322 2.463 0.663 12 20 [***********+-*******] 4
4 1 5 PHE N 1 83 ASN OD1 . . 2.700 3.307 3.238 3.375 0.675 19 20 [***************-**+*] 4
5 1 12 ASP O 1 16 CYS H . . 1.800 2.114 1.829 2.301 0.501 8 1 "[ . + 1 . 2]" 4
6 1 12 ASP O 1 16 CYS N . . 2.700 3.060 2.771 3.256 0.556 8 1 "[ . + 1 . 2]" 4
7 1 13 ASN O 1 17 ASN H . . 1.800 2.244 1.975 2.348 0.548 17 9 "[* * -*1 * +***]" 4
8 1 13 ASN O 1 17 ASN N . . 2.700 3.110 2.757 3.265 0.565 18 7 "[ * * - 1 .**+ *]" 4
9 1 14 TYR O 1 18 ARG H . . 1.800 2.231 1.862 2.355 0.555 5 6 "[ - +* 1 * . ** 2]" 4
10 1 14 TYR O 1 18 ARG N . . 2.700 3.136 2.773 3.270 0.570 5 6 "[ * + 1 * * -* 2]" 4
11 1 15 ASN O 1 19 TRP H . . 1.800 2.211 2.035 2.328 0.528 20 2 "[- . 1 . +]" 4
12 1 15 ASN O 1 19 TRP N . . 2.700 2.969 2.726 3.166 0.466 1 0 "[ . 1 . 2]" 4
13 1 16 CYS O 1 20 ALA H . . 1.800 1.915 1.792 2.304 0.504 10 1 "[ . + . 2]" 4
14 1 16 CYS O 1 20 ALA N . . 2.700 2.847 2.719 3.222 0.522 10 1 "[ . + . 2]" 4
15 1 21 GLU O 1 23 LYS H . . 1.800 2.321 2.259 2.381 0.581 18 16 "[** ******1*** *-*+*2]" 4
16 1 21 GLU O 1 23 LYS N . . 2.700 3.123 3.070 3.203 0.503 18 1 "[ . 1 . + 2]" 4
17 1 27 GLN O 1 29 THR H . . 1.800 2.294 2.105 2.362 0.562 11 13 "[ ** ***1+***.* *-*]" 4
18 1 27 GLN O 1 29 THR N . . 2.700 3.111 2.959 3.155 0.455 11 0 "[ . 1 . 2]" 4
19 1 30 GLN H 1 52 ALA O . . 1.800 2.070 1.890 2.444 0.644 20 2 "[ . 1 -. +]" 4
20 1 30 GLN N 1 52 ALA O . . 2.700 2.879 2.736 3.200 0.500 20 0 "[ . 1 . 2]" 4
21 1 31 TYR H 1 52 ALA O . . 1.800 1.994 1.864 2.198 0.398 17 0 "[ . 1 . 2]" 4
22 1 31 TYR N 1 52 ALA O . . 2.700 2.795 2.643 3.053 0.353 13 0 "[ . 1 . 2]" 4
23 1 32 CYS H 1 77 CYS O . . 1.800 2.271 2.039 2.394 0.594 5 12 "[ ***+**- * **. ** 2]" 4
24 1 32 CYS N 1 77 CYS O . . 2.700 3.044 2.743 3.177 0.477 5 0 "[ . 1 . 2]" 4
25 1 33 LEU H 1 50 LYS O . . 1.800 2.090 1.935 2.280 0.480 8 0 "[ . 1 . 2]" 4
26 1 33 LEU N 1 50 LYS O . . 2.700 2.787 2.708 3.068 0.368 16 0 "[ . 1 . 2]" 4
27 1 34 THR H 1 75 SER O . . 1.800 2.029 1.874 2.254 0.454 13 0 "[ . 1 . 2]" 4
28 1 34 THR N 1 75 SER O . . 2.700 2.901 2.713 3.182 0.482 13 0 "[ . 1 . 2]" 4
29 1 35 VAL H 1 48 THR O . . 1.800 1.900 1.783 1.956 0.156 19 0 "[ . 1 . 2]" 4
30 1 35 VAL N 1 48 THR O . . 2.700 2.734 2.705 2.780 0.080 5 0 "[ . 1 . 2]" 4
31 1 36 HIS H 1 73 CYS O . . 1.800 1.940 1.789 2.131 0.331 7 0 "[ . 1 . 2]" 4
32 1 36 HIS N 1 73 CYS O . . 2.700 2.797 2.739 2.936 0.236 3 0 "[ . 1 . 2]" 4
33 1 37 HIS H 1 46 SER O . . 1.800 2.258 1.887 2.504 0.704 19 11 "[ * *.* **1** * - +*]" 4
34 1 37 HIS N 1 46 SER O . . 2.700 3.134 2.836 3.342 0.642 4 7 "[ **+.- **1 . *2]" 4
35 1 38 PHE H 1 71 THR O . . 1.800 2.186 1.799 2.377 0.577 18 7 "[ -. **** * + 2]" 4
36 1 38 PHE N 1 71 THR O . . 2.700 3.060 2.766 3.260 0.560 18 4 "[ *. 1 - . *+ 2]" 4
37 1 40 SER H 1 69 GLU O . . 1.800 2.345 2.180 2.467 0.667 7 19 "[***-**+****** ******]" 4
38 1 40 SER N 1 69 GLU O . . 2.700 3.126 2.939 3.307 0.607 7 3 "[ . + *- . 2]" 4
39 1 35 VAL O 1 48 THR H . . 1.800 2.312 2.106 2.366 0.566 6 14 "[* *-+ *** ****** *]" 4
40 1 35 VAL O 1 48 THR N . . 2.700 3.275 3.063 3.342 0.642 6 18 "[* ***+-*********** *]" 4
41 1 7 CYS O 1 49 LYS H . . 1.800 2.310 2.201 2.429 0.629 7 13 "[** ** +**1 * *-***2]" 4
42 1 7 CYS O 1 49 LYS N . . 2.700 3.220 3.115 3.295 0.595 19 13 "[** ** ***1 * *-**+2]" 4
43 1 33 LEU O 1 50 LYS H . . 1.800 2.234 2.095 2.454 0.654 16 4 "[ . * 1 * .+- 2]" 4
44 1 33 LEU O 1 50 LYS N . . 2.700 3.168 3.047 3.380 0.680 16 6 "[*- . 1 * *+* 2]" 4
45 1 31 TYR O 1 52 ALA H . . 1.800 1.873 1.778 2.183 0.383 18 0 "[ . 1 . 2]" 4
46 1 31 TYR O 1 52 ALA N . . 2.700 2.836 2.734 3.143 0.443 17 0 "[ . 1 . 2]" 4
47 1 53 SER OG 1 56 GLU H . . 1.800 2.318 2.047 2.385 0.585 1 18 "[+*******-**** *****2]" 4
48 1 53 SER OG 1 56 GLU N . . 2.700 3.290 3.016 3.360 0.660 1 18 "[+************ *-***2]" 4
49 1 53 SER O 1 57 CYS H . . 1.800 2.143 1.789 2.429 0.629 14 8 "[-* . * 1** +.* *]" 4
50 1 53 SER O 1 57 CYS N . . 2.700 3.096 2.747 3.370 0.670 20 8 "[-* . * 1** *.* +]" 4
51 1 55 SER O 1 58 HIS H . . 1.800 2.147 1.946 2.307 0.507 18 2 "[ . 1 .- + 2]" 4
52 1 55 SER O 1 58 HIS N . . 2.700 3.052 2.863 3.212 0.512 1 3 "[+ . 1 - .* 2]" 4
53 1 61 GLY H 1 74 ARG O . . 1.800 2.336 2.088 2.408 0.608 17 16 "[*** **-* 1 *****+***]" 4
54 1 61 GLY N 1 74 ARG O . . 2.700 3.257 3.067 3.328 0.628 13 18 "[*** *****1**+*-*****]" 4
55 1 63 HIS H 1 72 GLU O . . 1.800 2.175 1.913 2.324 0.524 13 3 "[ . 1 + . *- 2]" 4
56 1 63 HIS N 1 72 GLU O . . 2.700 2.954 2.744 3.103 0.403 18 0 "[ . 1 . 2]" 4
57 1 67 ASP H 1 67 ASP OD2 . . 1.800 2.155 2.004 2.374 0.574 17 2 "[ -. 1 . + 2]" 4
58 1 67 ASP N 1 67 ASP OD2 . . 2.700 2.879 2.731 3.013 0.313 13 0 "[ . 1 . 2]" 4
59 1 65 SER OG 1 68 SER H . . 1.800 2.158 1.840 2.359 0.559 17 8 "[ *.* ** -* . + *]" 4
60 1 65 SER OG 1 68 SER N . . 2.700 2.987 2.740 3.264 0.564 6 4 "[ .+ - * . *]" 4
61 1 38 PHE O 1 71 THR H . . 1.800 2.020 1.797 2.304 0.504 16 1 "[ . 1 .+ 2]" 4
62 1 38 PHE O 1 71 THR N . . 2.700 2.881 2.744 3.161 0.461 5 0 "[ . 1 . 2]" 4
63 1 63 HIS O 1 72 GLU H . . 1.800 2.267 2.090 2.330 0.530 6 9 "[* .+* 1** -* * *]" 4
64 1 63 HIS O 1 72 GLU N . . 2.700 3.196 3.039 3.297 0.597 18 13 "[ -** **** ****+ *]" 4
65 1 36 HIS O 1 73 CYS H . . 1.800 2.279 2.030 2.361 0.561 15 11 "[ * *. *-* * +****2]" 4
66 1 36 HIS O 1 73 CYS N . . 2.700 3.199 2.929 3.304 0.604 16 12 "[ * *. * *1*-* *+***2]" 4
67 1 61 GLY O 1 74 ARG H . . 1.800 2.183 1.855 2.324 0.524 17 2 "[ . 1 -. + 2]" 4
68 1 61 GLY O 1 74 ARG N . . 2.700 3.122 2.815 3.268 0.568 14 4 "[ .* -1 +. * 2]" 4
69 1 34 THR O 1 75 SER H . . 1.800 2.302 2.051 2.430 0.630 16 13 "[ * .* * ******+* -*]" 4
70 1 34 THR O 1 75 SER N . . 2.700 3.165 2.952 3.346 0.646 16 7 "[ * . - 1* *+ **]" 4
71 1 32 CYS O 1 77 CYS H . . 1.800 2.233 1.996 2.333 0.533 7 7 "[ .-+ 1* *. ***]" 4
72 1 32 CYS O 1 77 CYS N . . 2.700 3.164 2.683 3.282 0.582 7 8 "[* -.*+ 1 . ****]" 4
73 1 3 LYS O 1 81 ILE H . . 1.800 2.067 1.800 2.260 0.460 16 0 "[ . 1 . 2]" 4
74 1 3 LYS O 1 81 ILE N . . 2.700 2.735 2.676 2.804 0.104 12 0 "[ . 1 . 2]" 4
75 1 79 GLY O 1 82 CYS H . . 1.800 2.205 2.059 2.318 0.518 18 2 "[ . 1 - . + 2]" 4
76 1 79 GLY O 1 82 CYS N . . 2.700 2.984 2.869 3.114 0.414 12 0 "[ . 1 . 2]" 4
77 1 82 CYS O 1 84 VAL H . . 1.800 2.100 1.912 2.316 0.516 13 1 "[ . 1 + . 2]" 4
78 1 82 CYS O 1 84 VAL N . . 2.700 2.954 2.792 3.127 0.427 13 0 "[ . 1 . 2]" 4
79 1 13 ASN OD1 1 86 LEU H . . 1.800 2.300 2.102 2.413 0.613 17 13 "[*** **** * * - +* *]" 4
80 1 13 ASN OD1 1 86 LEU N . . 2.700 3.115 2.912 3.251 0.551 2 3 "[ + . 1 * - 2]" 4
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 5:04:58 AM GMT (wattos1)