NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
506960 |
2e5r   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2e5r
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 26
_Distance_constraint_stats_list.Viol_count 232
_Distance_constraint_stats_list.Viol_total 25.798
_Distance_constraint_stats_list.Viol_max 0.017
_Distance_constraint_stats_list.Viol_rms 0.0038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0056
_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 14 CYS 0.086 0.013 19 0 "[ . 1 . 2]"
1 17 CYS 0.041 0.005 5 0 "[ . 1 . 2]"
1 29 CYS 0.349 0.017 7 0 "[ . 1 . 2]"
1 32 CYS 0.495 0.017 7 0 "[ . 1 . 2]"
1 38 CYS 0.047 0.012 3 0 "[ . 1 . 2]"
1 41 CYS 0.070 0.013 19 0 "[ . 1 . 2]"
1 51 HIS 0.323 0.012 9 0 "[ . 1 . 2]"
1 55 HIS 0.423 0.016 20 0 "[ . 1 . 2]"
2 1 ZN 0.104 0.009 5 0 "[ . 1 . 2]"
3 1 ZN 0.640 0.016 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 14 CYS SG 2 1 ZN ZN . 2.250 2.350 2.340 2.278 2.357 0.007 5 0 "[ . 1 . 2]" 1
2 1 17 CYS SG 2 1 ZN ZN . 2.250 2.350 2.325 2.250 2.355 0.005 5 0 "[ . 1 . 2]" 1
3 1 38 CYS SG 2 1 ZN ZN . 2.250 2.350 2.277 2.242 2.344 0.008 19 0 "[ . 1 . 2]" 1
4 1 41 CYS SG 2 1 ZN ZN . 2.250 2.350 2.263 2.242 2.310 0.008 19 0 "[ . 1 . 2]" 1
5 1 14 CYS CB 2 1 ZN ZN . 3.220 3.520 3.226 3.211 3.273 0.009 5 0 "[ . 1 . 2]" 1
6 1 17 CYS CB 2 1 ZN ZN . 3.220 3.520 3.437 3.279 3.522 0.002 19 0 "[ . 1 . 2]" 1
7 1 38 CYS CB 2 1 ZN ZN . 3.220 3.520 3.435 3.264 3.528 0.008 19 0 "[ . 1 . 2]" 1
8 1 41 CYS CB 2 1 ZN ZN . 3.220 3.520 3.375 3.256 3.515 . 0 0 "[ . 1 . 2]" 1
9 1 14 CYS SG 1 17 CYS SG . 3.650 3.850 3.715 3.646 3.840 0.004 3 0 "[ . 1 . 2]" 1
10 1 14 CYS SG 1 38 CYS SG . 3.650 3.850 3.709 3.648 3.849 0.002 19 0 "[ . 1 . 2]" 1
11 1 14 CYS SG 1 41 CYS SG . 3.650 3.850 3.819 3.710 3.863 0.013 19 0 "[ . 1 . 2]" 1
12 1 17 CYS SG 1 38 CYS SG . 3.650 3.850 3.740 3.649 3.849 0.001 5 0 "[ . 1 . 2]" 1
13 1 17 CYS SG 1 41 CYS SG . 3.650 3.850 3.701 3.645 3.851 0.005 3 0 "[ . 1 . 2]" 1
14 1 38 CYS SG 1 41 CYS SG . 3.650 3.850 3.830 3.645 3.862 0.012 3 0 "[ . 1 . 2]" 1
15 1 29 CYS SG 3 1 ZN ZN . 2.250 2.350 2.314 2.263 2.353 0.003 1 0 "[ . 1 . 2]" 1
16 1 32 CYS SG 3 1 ZN ZN . 2.250 2.350 2.317 2.269 2.354 0.004 14 0 "[ . 1 . 2]" 1
17 1 51 HIS ND1 3 1 ZN ZN . . 2.050 2.059 2.052 2.062 0.012 1 0 "[ . 1 . 2]" 1
18 1 55 HIS ND1 3 1 ZN ZN . . 2.050 2.061 2.054 2.066 0.016 20 0 "[ . 1 . 2]" 1
19 1 29 CYS CB 3 1 ZN ZN . 3.220 3.520 3.523 3.498 3.528 0.008 7 0 "[ . 1 . 2]" 1
20 1 32 CYS CB 3 1 ZN ZN . 3.220 3.520 3.527 3.515 3.531 0.011 1 0 "[ . 1 . 2]" 1
21 1 29 CYS SG 1 32 CYS SG . 3.650 3.850 3.640 3.633 3.648 0.017 7 0 "[ . 1 . 2]" 1
22 1 29 CYS SG 1 51 HIS ND1 . 3.500 3.700 3.545 3.496 3.679 0.004 2 0 "[ . 1 . 2]" 1
23 1 29 CYS SG 1 55 HIS ND1 . 3.500 3.700 3.501 3.492 3.516 0.008 12 0 "[ . 1 . 2]" 1
24 1 32 CYS SG 1 51 HIS ND1 . 3.500 3.700 3.697 3.643 3.712 0.012 9 0 "[ . 1 . 2]" 1
25 1 32 CYS SG 1 55 HIS ND1 . 3.500 3.700 3.506 3.491 3.629 0.009 20 0 "[ . 1 . 2]" 1
26 1 51 HIS ND1 1 55 HIS ND1 . 3.500 3.700 3.497 3.491 3.508 0.009 2 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 488
_Distance_constraint_stats_list.Viol_count 291
_Distance_constraint_stats_list.Viol_total 961.870
_Distance_constraint_stats_list.Viol_max 1.507
_Distance_constraint_stats_list.Viol_rms 0.0739
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.1653
_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 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PRO 0.069 0.043 15 0 "[ . 1 . 2]"
1 12 VAL 0.419 0.086 6 0 "[ . 1 . 2]"
1 13 GLU 0.047 0.018 10 0 "[ . 1 . 2]"
1 14 CYS 0.149 0.039 5 0 "[ . 1 . 2]"
1 15 SER 0.171 0.039 5 0 "[ . 1 . 2]"
1 16 TYR 0.004 0.004 17 0 "[ . 1 . 2]"
1 17 CYS 0.004 0.004 17 0 "[ . 1 . 2]"
1 18 HIS 0.053 0.034 15 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.084 0.049 15 0 "[ . 1 . 2]"
1 21 SER 0.084 0.049 15 0 "[ . 1 . 2]"
1 22 MET 0.145 0.086 6 0 "[ . 1 . 2]"
1 23 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 PHE 0.263 0.081 9 0 "[ . 1 . 2]"
1 26 ARG 0.080 0.034 18 0 "[ . 1 . 2]"
1 27 TYR 0.044 0.019 14 0 "[ . 1 . 2]"
1 28 ARG 0.149 0.020 15 0 "[ . 1 . 2]"
1 29 CYS 0.808 0.048 9 0 "[ . 1 . 2]"
1 30 GLN 0.203 0.020 16 0 "[ . 1 . 2]"
1 31 GLN 0.010 0.010 7 0 "[ . 1 . 2]"
1 32 CYS 0.372 0.039 9 0 "[ . 1 . 2]"
1 33 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 TYR 0.665 0.066 20 0 "[ . 1 . 2]"
1 36 GLN 0.920 0.066 20 0 "[ . 1 . 2]"
1 37 LEU 0.084 0.032 18 0 "[ . 1 . 2]"
1 38 CYS 0.302 0.080 19 0 "[ . 1 . 2]"
1 39 GLN 0.049 0.037 5 0 "[ . 1 . 2]"
1 40 ASP 0.080 0.080 19 0 "[ . 1 . 2]"
1 41 CYS 0.091 0.024 19 0 "[ . 1 . 2]"
1 42 PHE 0.069 0.036 14 0 "[ . 1 . 2]"
1 43 TRP 0.001 0.001 3 0 "[ . 1 . 2]"
1 44 ARG 0.001 0.001 3 0 "[ . 1 . 2]"
1 45 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 HIS 29.454 1.507 15 20 [*************-+*****]
1 47 ALA 29.634 1.507 15 20 [*************-+*****]
1 48 GLY 0.144 0.026 7 0 "[ . 1 . 2]"
1 50 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 HIS 0.425 0.069 19 0 "[ . 1 . 2]"
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ASN 0.030 0.014 17 0 "[ . 1 . 2]"
1 54 GLN 13.976 0.889 20 15 "[***** * *1* ***-**+]"
1 55 HIS 13.912 0.889 20 15 "[***** * *1* ***-**+]"
1 56 GLN 0.074 0.019 20 0 "[ . 1 . 2]"
1 57 MET 0.553 0.048 9 0 "[ . 1 . 2]"
1 58 LYS 0.427 0.054 11 0 "[ . 1 . 2]"
1 59 GLU 0.312 0.054 11 0 "[ . 1 . 2]"
1 60 TYR 0.314 0.162 19 0 "[ . 1 . 2]"
1 61 THR 0.254 0.162 19 0 "[ . 1 . 2]"
1 62 SER 0.290 0.086 7 0 "[ . 1 . 2]"
1 63 TRP 0.465 0.119 11 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 29 CYS H 1 29 CYS HB3 . . 3.580 2.424 2.293 2.511 . 0 0 "[ . 1 . 2]" 2
2 1 29 CYS H 1 29 CYS HB2 . . 3.520 2.655 2.577 2.797 . 0 0 "[ . 1 . 2]" 2
3 1 28 ARG HA 1 29 CYS H . . 3.420 2.158 2.141 2.249 . 0 0 "[ . 1 . 2]" 2
4 1 58 LYS HA 1 59 GLU H . . 3.020 2.236 2.143 2.351 . 0 0 "[ . 1 . 2]" 2
5 1 59 GLU H 1 59 GLU HB2 . . 3.810 3.125 2.330 3.656 . 0 0 "[ . 1 . 2]" 2
6 1 59 GLU H 1 59 GLU HB3 . . 3.810 2.757 2.481 3.615 . 0 0 "[ . 1 . 2]" 2
7 1 34 ASN HA 1 35 TYR H . . 3.350 2.278 2.256 2.305 . 0 0 "[ . 1 . 2]" 2
8 1 14 CYS HA 1 15 SER H . . 3.320 2.578 2.515 2.651 . 0 0 "[ . 1 . 2]" 2
9 1 59 GLU HA 1 60 TYR H . . 3.110 2.166 2.142 2.212 . 0 0 "[ . 1 . 2]" 2
10 1 35 TYR HA 1 36 GLN H . . 3.060 2.175 2.173 2.177 . 0 0 "[ . 1 . 2]" 2
11 1 19 SER HA 1 20 GLU H . . 3.140 2.514 2.260 2.648 . 0 0 "[ . 1 . 2]" 2
12 1 28 ARG H 1 28 ARG HB3 . . 3.630 2.621 2.365 2.845 . 0 0 "[ . 1 . 2]" 2
13 1 28 ARG H 1 28 ARG HB2 . . 3.940 2.700 2.477 3.083 . 0 0 "[ . 1 . 2]" 2
14 1 31 GLN H 1 31 GLN HB2 . . 3.450 2.660 2.605 2.755 . 0 0 "[ . 1 . 2]" 2
15 1 32 CYS H 1 32 CYS HB2 . . 3.430 3.030 3.015 3.039 . 0 0 "[ . 1 . 2]" 2
16 1 57 MET HA 1 58 LYS H . . 3.060 2.215 2.140 2.359 . 0 0 "[ . 1 . 2]" 2
17 1 57 MET HB3 1 58 LYS H . . 3.550 3.029 2.551 3.495 . 0 0 "[ . 1 . 2]" 2
18 1 58 LYS H 1 58 LYS HB2 . . 4.070 2.497 2.236 2.776 . 0 0 "[ . 1 . 2]" 2
19 1 16 TYR H 1 17 CYS H . . 3.320 2.627 2.350 2.860 . 0 0 "[ . 1 . 2]" 2
20 1 16 TYR H 1 16 TYR HB3 . . 3.820 2.531 2.402 2.615 . 0 0 "[ . 1 . 2]" 2
21 1 16 TYR H 1 37 LEU MD2 . . 3.650 3.257 2.665 3.582 . 0 0 "[ . 1 . 2]" 2
22 1 51 HIS H 1 51 HIS HB2 . . 3.230 2.628 2.544 2.773 . 0 0 "[ . 1 . 2]" 2
23 1 51 HIS H 1 51 HIS HB3 . . 3.290 2.472 2.421 2.531 . 0 0 "[ . 1 . 2]" 2
24 1 55 HIS HA 1 56 GLN H . . 2.940 2.142 2.140 2.151 . 0 0 "[ . 1 . 2]" 2
25 1 55 HIS HB3 1 56 GLN H . . 3.550 3.479 3.345 3.550 . 0 0 "[ . 1 . 2]" 2
26 1 56 GLN HA 1 57 MET H . . 2.800 2.330 2.178 2.510 . 0 0 "[ . 1 . 2]" 2
27 1 43 TRP H 1 43 TRP HB3 . . 3.720 3.563 3.530 3.587 . 0 0 "[ . 1 . 2]" 2
28 1 42 PHE HB2 1 43 TRP H . . 4.240 3.543 3.402 3.680 . 0 0 "[ . 1 . 2]" 2
29 1 37 LEU HA 1 38 CYS H . . 3.340 2.392 2.273 2.563 . 0 0 "[ . 1 . 2]" 2
30 1 41 CYS H 1 41 CYS HB2 . . 3.410 2.400 2.271 2.501 . 0 0 "[ . 1 . 2]" 2
31 1 40 ASP HB3 1 41 CYS H . . 3.800 2.643 2.019 3.760 . 0 0 "[ . 1 . 2]" 2
32 1 40 ASP H 1 41 CYS H . . 3.430 2.968 2.874 3.082 . 0 0 "[ . 1 . 2]" 2
33 1 40 ASP HB2 1 41 CYS H . . 3.800 2.926 2.072 3.774 . 0 0 "[ . 1 . 2]" 2
34 1 40 ASP H 1 40 ASP HB3 . . 3.610 3.060 2.314 3.595 . 0 0 "[ . 1 . 2]" 2
35 1 40 ASP H 1 40 ASP HB2 . . 3.610 2.500 2.199 3.551 . 0 0 "[ . 1 . 2]" 2
36 1 42 PHE H 1 42 PHE HB3 . . 3.590 2.766 2.670 2.978 . 0 0 "[ . 1 . 2]" 2
37 1 42 PHE H 1 42 PHE HB2 . . 3.590 2.322 2.183 2.400 . 0 0 "[ . 1 . 2]" 2
38 1 41 CYS H 1 42 PHE H . . 3.580 3.040 2.926 3.164 . 0 0 "[ . 1 . 2]" 2
39 1 46 HIS HA 1 47 ALA H . . 2.870 2.271 2.207 2.344 . 0 0 "[ . 1 . 2]" 2
40 1 47 ALA H 1 47 ALA MB . . 3.460 2.867 2.786 2.902 . 0 0 "[ . 1 . 2]" 2
41 1 55 HIS H 1 55 HIS HB2 . . 3.130 2.365 2.308 2.421 . 0 0 "[ . 1 . 2]" 2
42 1 54 GLN H 1 55 HIS H . . 2.000 2.690 2.451 2.889 0.889 20 15 "[***** * *1* ***-**+]" 2
43 1 16 TYR HB3 1 17 CYS H . . 3.990 2.037 1.895 2.519 . 0 0 "[ . 1 . 2]" 2
44 1 17 CYS H 1 18 HIS H . . 3.350 2.571 2.242 2.700 . 0 0 "[ . 1 . 2]" 2
45 1 46 HIS H 1 46 HIS HB2 . . 3.320 2.511 2.427 2.576 . 0 0 "[ . 1 . 2]" 2
46 1 54 GLN H 1 54 GLN HG2 . . 4.850 3.797 2.429 4.611 . 0 0 "[ . 1 . 2]" 2
47 1 54 GLN H 1 54 GLN HG3 . . 4.850 3.462 2.527 4.468 . 0 0 "[ . 1 . 2]" 2
48 1 19 SER H 1 19 SER HB2 . . 3.640 2.589 2.216 3.610 . 0 0 "[ . 1 . 2]" 2
49 1 19 SER H 1 19 SER HB3 . . 3.640 2.735 2.203 3.558 . 0 0 "[ . 1 . 2]" 2
50 1 14 CYS HB3 1 19 SER H . . 3.470 2.382 1.901 2.976 . 0 0 "[ . 1 . 2]" 2
51 1 60 TYR HA 1 61 THR H . . 3.390 2.396 2.138 3.552 0.162 19 0 "[ . 1 . 2]" 2
52 1 47 ALA HA 1 48 GLY H . . 2.990 2.635 2.609 2.654 . 0 0 "[ . 1 . 2]" 2
53 1 48 GLY H 1 51 HIS HB2 . . 4.620 4.599 4.497 4.646 0.026 7 0 "[ . 1 . 2]" 2
54 1 47 ALA MB 1 48 GLY H . . 3.530 2.138 1.966 2.261 . 0 0 "[ . 1 . 2]" 2
55 1 8 VAL H 1 8 VAL HB . . 3.960 3.304 2.488 3.809 . 0 0 "[ . 1 . 2]" 2
56 1 13 GLU H 1 13 GLU HB2 . . 4.090 2.569 2.473 2.827 . 0 0 "[ . 1 . 2]" 2
57 1 13 GLU HB3 1 14 CYS H . . 4.200 2.952 1.933 3.784 . 0 0 "[ . 1 . 2]" 2
58 1 15 SER H 1 36 GLN H . . 5.500 5.433 5.104 5.523 0.023 13 0 "[ . 1 . 2]" 2
59 1 16 TYR H 1 16 TYR HB2 . . 3.820 2.794 2.599 2.954 . 0 0 "[ . 1 . 2]" 2
60 1 15 SER H 1 16 TYR H . . 3.810 2.196 1.969 2.521 . 0 0 "[ . 1 . 2]" 2
61 1 16 TYR HB2 1 17 CYS H . . 3.990 3.550 3.456 3.801 . 0 0 "[ . 1 . 2]" 2
62 1 17 CYS H 1 17 CYS HB2 . . 4.100 3.586 3.533 3.750 . 0 0 "[ . 1 . 2]" 2
63 1 14 CYS HB3 1 17 CYS H . . 4.510 3.134 2.596 3.464 . 0 0 "[ . 1 . 2]" 2
64 1 17 CYS H 1 17 CYS HB3 . . 4.100 2.398 2.251 2.806 . 0 0 "[ . 1 . 2]" 2
65 1 16 TYR QD 1 17 CYS H . . 4.110 2.587 2.095 3.318 . 0 0 "[ . 1 . 2]" 2
66 1 16 TYR H 1 18 HIS H . . 4.260 3.125 2.913 3.426 . 0 0 "[ . 1 . 2]" 2
67 1 18 HIS H 1 18 HIS HD2 . . 4.340 3.818 2.778 4.374 0.034 15 0 "[ . 1 . 2]" 2
68 1 14 CYS HB3 1 18 HIS H . . 3.770 2.000 1.887 2.453 . 0 0 "[ . 1 . 2]" 2
69 1 18 HIS H 1 19 SER H . . 3.940 3.058 2.939 3.193 . 0 0 "[ . 1 . 2]" 2
70 1 20 GLU H 1 20 GLU HB2 . . 3.990 3.794 3.730 3.856 . 0 0 "[ . 1 . 2]" 2
71 1 20 GLU H 1 20 GLU HG3 . . 4.800 3.094 1.945 3.948 . 0 0 "[ . 1 . 2]" 2
72 1 20 GLU H 1 20 GLU HG2 . . 4.800 2.704 1.975 3.687 . 0 0 "[ . 1 . 2]" 2
73 1 20 GLU H 1 21 SER HB2 . . 5.250 4.236 3.611 5.285 0.035 5 0 "[ . 1 . 2]" 2
74 1 20 GLU H 1 21 SER HB3 . . 5.250 4.394 3.760 5.299 0.049 15 0 "[ . 1 . 2]" 2
75 1 20 GLU H 1 21 SER H . . 3.810 1.933 1.774 2.137 . 0 0 "[ . 1 . 2]" 2
76 1 27 TYR H 1 27 TYR QD . . 4.000 3.037 2.256 3.499 . 0 0 "[ . 1 . 2]" 2
77 1 28 ARG H 1 36 GLN HG2 . . 5.500 4.807 3.818 5.507 0.007 18 0 "[ . 1 . 2]" 2
78 1 28 ARG H 1 36 GLN HG3 . . 5.500 4.996 4.264 5.510 0.010 15 0 "[ . 1 . 2]" 2
79 1 28 ARG H 1 57 MET HB2 . . 5.500 5.310 4.833 5.517 0.017 12 0 "[ . 1 . 2]" 2
80 1 28 ARG H 1 58 LYS H . . 3.880 3.244 2.824 3.610 . 0 0 "[ . 1 . 2]" 2
81 1 28 ARG H 1 60 TYR QD . . 4.620 2.803 1.942 4.637 0.017 5 0 "[ . 1 . 2]" 2
82 1 28 ARG H 1 60 TYR QE . . 4.620 3.822 2.297 4.347 . 0 0 "[ . 1 . 2]" 2
83 1 27 TYR HA 1 28 ARG H . . 3.450 2.159 2.138 2.202 . 0 0 "[ . 1 . 2]" 2
84 1 28 ARG HB3 1 29 CYS H . . 4.370 4.089 3.713 4.294 . 0 0 "[ . 1 . 2]" 2
85 1 29 CYS H 1 57 MET ME . . 4.190 2.397 2.070 3.240 . 0 0 "[ . 1 . 2]" 2
86 1 29 CYS H 1 36 GLN HA . . 4.190 3.276 3.008 3.495 . 0 0 "[ . 1 . 2]" 2
87 1 30 GLN H 1 30 GLN HG2 . . 4.070 3.436 3.086 3.688 . 0 0 "[ . 1 . 2]" 2
88 1 29 CYS HB3 1 30 GLN H . . 4.630 3.784 3.734 3.851 . 0 0 "[ . 1 . 2]" 2
89 1 29 CYS H 1 30 GLN H . . 4.750 4.646 4.629 4.649 . 0 0 "[ . 1 . 2]" 2
90 1 29 CYS HA 1 30 GLN H . . 3.090 2.382 2.355 2.400 . 0 0 "[ . 1 . 2]" 2
91 1 31 GLN H 1 31 GLN HB3 . . 3.900 2.808 2.710 2.875 . 0 0 "[ . 1 . 2]" 2
92 1 31 GLN H 1 31 GLN HG3 . . 5.090 4.579 4.452 4.781 . 0 0 "[ . 1 . 2]" 2
93 1 29 CYS HA 1 31 GLN H . . 5.410 5.149 5.087 5.201 . 0 0 "[ . 1 . 2]" 2
94 1 29 CYS HB3 1 32 CYS H . . 4.920 4.930 4.854 4.959 0.039 9 0 "[ . 1 . 2]" 2
95 1 32 CYS H 1 32 CYS HB3 . . 3.990 3.871 3.865 3.878 . 0 0 "[ . 1 . 2]" 2
96 1 31 GLN HB3 1 32 CYS H . . 4.300 4.252 4.216 4.310 0.010 7 0 "[ . 1 . 2]" 2
97 1 35 TYR H 1 35 TYR HB3 . . 4.090 3.012 2.949 3.039 . 0 0 "[ . 1 . 2]" 2
98 1 35 TYR H 1 35 TYR HB2 . . 3.760 2.884 2.853 2.943 . 0 0 "[ . 1 . 2]" 2
99 1 15 SER HB2 1 36 GLN H . . 4.360 3.729 3.277 4.311 . 0 0 "[ . 1 . 2]" 2
100 1 15 SER HB3 1 36 GLN H . . 4.360 3.589 2.868 4.256 . 0 0 "[ . 1 . 2]" 2
101 1 36 GLN H 1 36 GLN HG3 . . 4.000 3.676 3.330 4.046 0.046 9 0 "[ . 1 . 2]" 2
102 1 37 LEU H 1 37 LEU HG . . 4.530 3.200 2.918 3.384 . 0 0 "[ . 1 . 2]" 2
103 1 36 GLN HB2 1 37 LEU H . . 4.450 4.222 4.040 4.482 0.032 18 0 "[ . 1 . 2]" 2
104 1 27 TYR H 1 37 LEU H . . 4.370 3.191 2.801 3.616 . 0 0 "[ . 1 . 2]" 2
105 1 38 CYS H 1 38 CYS HB3 . . 4.000 2.877 2.731 3.036 . 0 0 "[ . 1 . 2]" 2
106 1 38 CYS H 1 41 CYS HB3 . . 4.370 3.347 3.195 3.606 . 0 0 "[ . 1 . 2]" 2
107 1 39 GLN H 1 39 GLN HB3 . . 4.040 2.738 2.523 3.103 . 0 0 "[ . 1 . 2]" 2
108 1 38 CYS HB3 1 39 GLN H . . 4.390 3.716 3.583 4.024 . 0 0 "[ . 1 . 2]" 2
109 1 38 CYS HB2 1 39 GLN H . . 3.960 2.291 2.137 2.797 . 0 0 "[ . 1 . 2]" 2
110 1 39 GLN HB3 1 40 ASP H . . 4.370 2.363 2.143 2.596 . 0 0 "[ . 1 . 2]" 2
111 1 38 CYS HB2 1 40 ASP H . . 4.290 3.419 3.168 3.675 . 0 0 "[ . 1 . 2]" 2
112 1 39 GLN H 1 40 ASP H . . 4.350 3.026 2.894 3.199 . 0 0 "[ . 1 . 2]" 2
113 1 37 LEU MD1 1 42 PHE H . . 4.360 3.982 3.653 4.142 . 0 0 "[ . 1 . 2]" 2
114 1 41 CYS HB2 1 42 PHE H . . 3.980 2.533 2.259 2.658 . 0 0 "[ . 1 . 2]" 2
115 1 42 PHE H 1 42 PHE QD . . 4.400 4.058 3.824 4.122 . 0 0 "[ . 1 . 2]" 2
116 1 42 PHE H 1 43 TRP H . . 3.900 2.837 2.673 3.015 . 0 0 "[ . 1 . 2]" 2
117 1 42 PHE HB3 1 43 TRP H . . 4.240 2.265 2.103 2.396 . 0 0 "[ . 1 . 2]" 2
118 1 43 TRP H 1 43 TRP HB2 . . 3.720 2.317 2.245 2.395 . 0 0 "[ . 1 . 2]" 2
119 1 40 ASP HA 1 43 TRP H . . 4.450 3.598 3.365 3.913 . 0 0 "[ . 1 . 2]" 2
120 1 42 PHE QD 1 43 TRP H . . 4.170 3.855 3.592 4.079 . 0 0 "[ . 1 . 2]" 2
121 1 43 TRP H 1 43 TRP HD1 . . 4.480 2.274 2.090 2.481 . 0 0 "[ . 1 . 2]" 2
122 1 43 TRP H 1 44 ARG H . . 3.530 2.929 2.827 3.028 . 0 0 "[ . 1 . 2]" 2
123 1 44 ARG H 1 44 ARG HB2 . . 4.060 2.492 2.407 2.548 . 0 0 "[ . 1 . 2]" 2
124 1 44 ARG H 1 44 ARG HB3 . . 4.060 3.602 3.590 3.617 . 0 0 "[ . 1 . 2]" 2
125 1 44 ARG H 1 44 ARG HG3 . . 4.240 2.915 2.183 3.621 . 0 0 "[ . 1 . 2]" 2
126 1 44 ARG H 1 44 ARG HG2 . . 4.240 2.787 2.104 3.598 . 0 0 "[ . 1 . 2]" 2
127 1 43 TRP HB2 1 44 ARG H . . 4.330 2.708 2.492 2.809 . 0 0 "[ . 1 . 2]" 2
128 1 43 TRP HA 1 45 GLY H . . 4.850 4.567 4.358 4.689 . 0 0 "[ . 1 . 2]" 2
129 1 43 TRP H 1 45 GLY H . . 4.600 4.185 4.103 4.258 . 0 0 "[ . 1 . 2]" 2
130 1 46 HIS H 1 46 HIS HB3 . . 3.760 3.677 3.600 3.743 . 0 0 "[ . 1 . 2]" 2
131 1 46 HIS H 1 46 HIS HD2 . . 4.470 3.581 3.134 4.019 . 0 0 "[ . 1 . 2]" 2
132 1 46 HIS HB3 1 47 ALA H . . 3.950 2.819 2.582 3.017 . 0 0 "[ . 1 . 2]" 2
133 1 46 HIS HB2 1 47 ALA H . . 4.370 4.034 3.850 4.182 . 0 0 "[ . 1 . 2]" 2
134 1 46 HIS HD2 1 47 ALA H . . 5.060 4.692 4.259 4.989 . 0 0 "[ . 1 . 2]" 2
135 1 47 ALA H 1 51 HIS HD2 . . 5.370 4.413 4.286 4.626 . 0 0 "[ . 1 . 2]" 2
136 1 46 HIS H 1 47 ALA H . . 3.000 4.469 4.433 4.507 1.507 15 20 [*************-+*****] 2
137 1 48 GLY H 1 51 HIS HD2 . . 4.290 3.710 3.477 3.921 . 0 0 "[ . 1 . 2]" 2
138 1 50 SER HB2 1 51 HIS H . . 4.200 2.470 1.909 3.591 . 0 0 "[ . 1 . 2]" 2
139 1 50 SER HB3 1 51 HIS H . . 4.200 2.683 1.901 3.645 . 0 0 "[ . 1 . 2]" 2
140 1 55 HIS H 1 55 HIS HB3 . . 3.710 3.587 3.559 3.631 . 0 0 "[ . 1 . 2]" 2
141 1 53 ASN HA 1 55 HIS H . . 4.210 3.741 3.323 4.224 0.014 17 0 "[ . 1 . 2]" 2
142 1 55 HIS H 1 55 HIS HD2 . . 4.030 3.175 2.607 3.542 . 0 0 "[ . 1 . 2]" 2
143 1 55 HIS HD2 1 56 GLN H . . 4.590 4.524 4.375 4.594 0.004 7 0 "[ . 1 . 2]" 2
144 1 57 MET H 1 57 MET HB3 . . 4.070 3.772 3.672 3.875 . 0 0 "[ . 1 . 2]" 2
145 1 57 MET H 1 57 MET HB2 . . 3.540 2.714 2.546 2.874 . 0 0 "[ . 1 . 2]" 2
146 1 57 MET H 1 57 MET HG3 . . 4.040 3.344 2.472 3.889 . 0 0 "[ . 1 . 2]" 2
147 1 57 MET HB2 1 58 LYS H . . 4.440 3.918 3.615 4.152 . 0 0 "[ . 1 . 2]" 2
148 1 60 TYR H 1 60 TYR QD . . 3.960 3.356 2.564 3.970 0.010 3 0 "[ . 1 . 2]" 2
149 1 26 ARG H 1 60 TYR H . . 4.550 4.101 3.070 4.512 . 0 0 "[ . 1 . 2]" 2
150 1 60 TYR H 1 60 TYR HB3 . . 4.060 3.716 3.567 3.959 . 0 0 "[ . 1 . 2]" 2
151 1 61 THR H 1 61 THR MG . . 4.000 3.145 2.012 3.904 . 0 0 "[ . 1 . 2]" 2
152 1 60 TYR QD 1 61 THR H . . 4.500 3.602 2.728 4.414 . 0 0 "[ . 1 . 2]" 2
153 1 61 THR HB 1 62 SER H . . 4.470 3.574 2.060 4.546 0.076 11 0 "[ . 1 . 2]" 2
154 1 62 SER H 1 63 TRP H . . 4.730 3.253 2.048 4.554 . 0 0 "[ . 1 . 2]" 2
155 1 61 THR H 1 62 SER H . . 3.960 3.177 1.909 3.971 0.011 12 0 "[ . 1 . 2]" 2
156 1 63 TRP H 1 63 TRP HD1 . . 4.460 3.275 2.005 4.579 0.119 11 0 "[ . 1 . 2]" 2
157 1 39 GLN HG2 1 43 TRP HE1 . . 5.020 3.131 2.372 3.912 . 0 0 "[ . 1 . 2]" 2
158 1 39 GLN HG3 1 43 TRP HE1 . . 5.020 2.774 2.239 3.664 . 0 0 "[ . 1 . 2]" 2
159 1 30 GLN HA 1 30 GLN HE21 . . 4.340 4.108 3.637 4.355 0.015 18 0 "[ . 1 . 2]" 2
160 1 30 GLN HE22 1 58 LYS HD2 . . 5.500 4.906 3.767 5.517 0.017 20 0 "[ . 1 . 2]" 2
161 1 30 GLN HE22 1 58 LYS HD3 . . 5.500 4.574 3.685 5.512 0.012 4 0 "[ . 1 . 2]" 2
162 1 39 GLN H 1 39 GLN HB2 . . 4.040 2.379 2.185 2.562 . 0 0 "[ . 1 . 2]" 2
163 1 51 HIS HE1 1 55 HIS H . . 4.740 4.565 4.404 4.738 . 0 0 "[ . 1 . 2]" 2
164 1 14 CYS H 1 15 SER H . . 4.570 4.526 4.386 4.609 0.039 5 0 "[ . 1 . 2]" 2
165 1 14 CYS H 1 19 SER H . . 4.540 2.636 1.810 3.505 . 0 0 "[ . 1 . 2]" 2
166 1 16 TYR HB3 1 37 LEU MD2 . . 3.690 2.756 2.309 3.122 . 0 0 "[ . 1 . 2]" 2
167 1 16 TYR HB2 1 37 LEU MD2 . . 3.690 2.774 1.997 3.254 . 0 0 "[ . 1 . 2]" 2
168 1 14 CYS H 1 14 CYS HB3 . . 3.610 2.878 2.791 3.073 . 0 0 "[ . 1 . 2]" 2
169 1 11 PRO HA 1 12 VAL H . . 3.240 2.446 2.152 3.283 0.043 15 0 "[ . 1 . 2]" 2
170 1 37 LEU MD1 1 41 CYS HB3 . . 3.810 2.595 2.191 3.142 . 0 0 "[ . 1 . 2]" 2
171 1 29 CYS HA 1 57 MET HA . . 3.530 2.081 1.968 2.390 . 0 0 "[ . 1 . 2]" 2
172 1 29 CYS HA 1 57 MET HG2 . . 4.470 2.996 1.995 3.919 . 0 0 "[ . 1 . 2]" 2
173 1 29 CYS HB3 1 35 TYR H . . 4.170 4.077 4.003 4.151 . 0 0 "[ . 1 . 2]" 2
174 1 12 VAL HA 1 13 GLU H . . 2.500 2.258 2.165 2.345 . 0 0 "[ . 1 . 2]" 2
175 1 12 VAL HA 1 12 VAL MG1 . . 3.590 2.372 2.240 2.459 . 0 0 "[ . 1 . 2]" 2
176 1 61 THR HA 1 61 THR MG . . 3.590 2.433 2.175 3.200 . 0 0 "[ . 1 . 2]" 2
177 1 37 LEU MD1 1 42 PHE HA . . 3.440 3.206 2.785 3.420 . 0 0 "[ . 1 . 2]" 2
178 1 39 GLN HA 1 39 GLN HG2 . . 3.810 3.107 2.421 3.718 . 0 0 "[ . 1 . 2]" 2
179 1 39 GLN HA 1 39 GLN HG3 . . 3.810 2.627 2.333 3.556 . 0 0 "[ . 1 . 2]" 2
180 1 27 TYR QE 1 39 GLN HA . . 3.400 2.449 1.994 3.268 . 0 0 "[ . 1 . 2]" 2
181 1 43 TRP HA 1 43 TRP HD1 . . 3.650 2.906 2.739 3.182 . 0 0 "[ . 1 . 2]" 2
182 1 37 LEU HA 1 37 LEU MD2 . . 3.470 2.112 1.953 2.424 . 0 0 "[ . 1 . 2]" 2
183 1 37 LEU MD2 1 41 CYS HB3 . . 3.670 2.189 1.988 2.647 . 0 0 "[ . 1 . 2]" 2
184 1 51 HIS HA 1 55 HIS HE1 . . 3.990 3.673 3.509 3.806 . 0 0 "[ . 1 . 2]" 2
185 1 44 ARG HA 1 44 ARG HG3 . . 4.000 3.516 3.040 3.819 . 0 0 "[ . 1 . 2]" 2
186 1 30 GLN HA 1 30 GLN HG2 . . 4.140 2.266 2.156 2.503 . 0 0 "[ . 1 . 2]" 2
187 1 47 ALA MB 1 52 SER HA . . 3.510 2.920 2.675 3.198 . 0 0 "[ . 1 . 2]" 2
188 1 36 GLN HA 1 37 LEU H . . 3.350 2.203 2.140 2.292 . 0 0 "[ . 1 . 2]" 2
189 1 37 LEU MD1 1 57 MET ME . . 3.080 2.066 1.723 2.538 . 0 0 "[ . 1 . 2]" 2
190 1 9 PHE HA 1 9 PHE QD . . 3.970 2.871 2.301 3.725 . 0 0 "[ . 1 . 2]" 2
191 1 14 CYS H 1 18 HIS HA . . 4.070 2.527 1.898 3.236 . 0 0 "[ . 1 . 2]" 2
192 1 11 PRO HA 1 12 VAL MG2 . . 4.290 3.781 3.289 4.297 0.007 3 0 "[ . 1 . 2]" 2
193 1 12 VAL H 1 12 VAL MG1 . . 4.440 3.812 3.753 3.899 . 0 0 "[ . 1 . 2]" 2
194 1 12 VAL H 1 12 VAL MG2 . . 3.900 2.476 1.990 2.887 . 0 0 "[ . 1 . 2]" 2
195 1 36 GLN HB3 1 37 LEU H . . 4.450 3.121 2.774 3.658 . 0 0 "[ . 1 . 2]" 2
196 1 13 GLU HB2 1 14 CYS HA . . 5.500 5.245 4.570 5.518 0.018 10 0 "[ . 1 . 2]" 2
197 1 13 GLU HB3 1 14 CYS HA . . 5.500 4.765 4.190 5.271 . 0 0 "[ . 1 . 2]" 2
198 1 14 CYS HB2 1 38 CYS HB3 . . 3.780 3.428 2.948 3.590 . 0 0 "[ . 1 . 2]" 2
199 1 14 CYS HB2 1 38 CYS HB2 . . 4.940 4.802 4.362 4.958 0.018 5 0 "[ . 1 . 2]" 2
200 1 14 CYS HB2 1 18 HIS HA . . 4.530 3.529 3.215 3.972 . 0 0 "[ . 1 . 2]" 2
201 1 14 CYS HB2 1 18 HIS H . . 4.460 3.639 3.417 4.119 . 0 0 "[ . 1 . 2]" 2
202 1 14 CYS H 1 14 CYS HB2 . . 3.920 2.388 2.177 2.965 . 0 0 "[ . 1 . 2]" 2
203 1 14 CYS HB2 1 19 SER H . . 4.450 2.269 1.895 2.891 . 0 0 "[ . 1 . 2]" 2
204 1 14 CYS HB2 1 38 CYS H . . 4.950 4.780 4.450 4.955 0.005 16 0 "[ . 1 . 2]" 2
205 1 14 CYS HB3 1 18 HIS HA . . 4.310 2.584 2.226 2.882 . 0 0 "[ . 1 . 2]" 2
206 1 16 TYR HA 1 16 TYR QD . . 3.790 3.142 2.984 3.200 . 0 0 "[ . 1 . 2]" 2
207 1 16 TYR QD 1 37 LEU MD2 . . 4.150 3.708 2.599 4.149 . 0 0 "[ . 1 . 2]" 2
208 1 16 TYR QD 1 17 CYS HA . . 4.340 2.614 2.379 3.047 . 0 0 "[ . 1 . 2]" 2
209 1 16 TYR QD 1 17 CYS HB2 . . 4.130 3.954 3.675 4.134 0.004 17 0 "[ . 1 . 2]" 2
210 1 16 TYR QD 1 17 CYS HB3 . . 4.130 2.888 2.433 3.333 . 0 0 "[ . 1 . 2]" 2
211 1 19 SER HA 1 20 GLU HB3 . . 4.610 4.362 4.281 4.452 . 0 0 "[ . 1 . 2]" 2
212 1 25 PHE HA 1 25 PHE QD . . 4.170 2.510 1.986 3.182 . 0 0 "[ . 1 . 2]" 2
213 1 25 PHE HB2 1 27 TYR QE . . 4.390 3.261 2.322 4.398 0.008 9 0 "[ . 1 . 2]" 2
214 1 26 ARG HA 1 27 TYR QD . . 4.690 4.123 2.829 4.671 . 0 0 "[ . 1 . 2]" 2
215 1 26 ARG HA 1 60 TYR H . . 5.170 4.958 4.754 5.193 0.023 13 0 "[ . 1 . 2]" 2
216 1 27 TYR HB3 1 57 MET HB3 . . 3.880 2.149 1.996 2.455 . 0 0 "[ . 1 . 2]" 2
217 1 27 TYR HB3 1 58 LYS H . . 5.110 4.064 3.290 4.433 . 0 0 "[ . 1 . 2]" 2
218 1 27 TYR HB3 1 28 ARG H . . 4.460 3.684 3.429 3.899 . 0 0 "[ . 1 . 2]" 2
219 1 27 TYR HB2 1 57 MET HB3 . . 4.510 3.298 2.651 3.765 . 0 0 "[ . 1 . 2]" 2
220 1 27 TYR H 1 27 TYR HB2 . . 4.180 2.605 2.484 2.818 . 0 0 "[ . 1 . 2]" 2
221 1 25 PHE HB3 1 27 TYR QE . . 4.390 3.240 2.104 4.189 . 0 0 "[ . 1 . 2]" 2
222 1 27 TYR QE 1 59 GLU HA . . 4.270 3.761 3.331 4.273 0.003 17 0 "[ . 1 . 2]" 2
223 1 27 TYR H 1 28 ARG HB2 . . 5.500 5.345 5.179 5.519 0.019 14 0 "[ . 1 . 2]" 2
224 1 28 ARG HB2 1 58 LYS H . . 5.500 5.170 4.923 5.507 0.007 16 0 "[ . 1 . 2]" 2
225 1 28 ARG HB2 1 60 TYR QD . . 4.390 3.192 2.158 4.363 . 0 0 "[ . 1 . 2]" 2
226 1 28 ARG HB2 1 60 TYR QE . . 4.430 3.936 2.833 4.426 . 0 0 "[ . 1 . 2]" 2
227 1 29 CYS HB2 1 30 GLN H . . 4.300 3.677 3.620 3.766 . 0 0 "[ . 1 . 2]" 2
228 1 30 GLN H 1 30 GLN HG3 . . 4.070 2.746 2.225 3.059 . 0 0 "[ . 1 . 2]" 2
229 1 30 GLN HG2 1 57 MET HA . . 4.690 4.387 3.860 4.710 0.020 16 0 "[ . 1 . 2]" 2
230 1 30 GLN HG3 1 57 MET HA . . 4.690 3.915 3.701 4.131 . 0 0 "[ . 1 . 2]" 2
231 1 30 GLN HA 1 30 GLN HG3 . . 4.140 3.232 3.115 3.389 . 0 0 "[ . 1 . 2]" 2
232 1 30 GLN HG2 1 58 LYS HD2 . . 5.500 3.758 2.668 4.717 . 0 0 "[ . 1 . 2]" 2
233 1 30 GLN HG2 1 58 LYS HD3 . . 5.500 3.335 2.038 4.675 . 0 0 "[ . 1 . 2]" 2
234 1 30 GLN HG3 1 58 LYS HD2 . . 5.500 4.760 3.256 5.512 0.012 1 0 "[ . 1 . 2]" 2
235 1 30 GLN HG3 1 58 LYS HD3 . . 5.500 4.597 3.458 5.517 0.017 16 0 "[ . 1 . 2]" 2
236 1 31 GLN HA 1 31 GLN HG2 . . 4.030 3.300 2.212 3.713 . 0 0 "[ . 1 . 2]" 2
237 1 31 GLN HB2 1 32 CYS H . . 4.670 4.562 4.527 4.585 . 0 0 "[ . 1 . 2]" 2
238 1 31 GLN HB3 1 32 CYS HB2 . . 5.330 5.279 5.251 5.315 . 0 0 "[ . 1 . 2]" 2
239 1 31 GLN HA 1 31 GLN HG3 . . 4.030 2.744 2.220 3.613 . 0 0 "[ . 1 . 2]" 2
240 1 31 GLN H 1 31 GLN HG2 . . 5.090 4.715 4.466 4.811 . 0 0 "[ . 1 . 2]" 2
241 1 32 CYS HB3 1 35 TYR HB3 . . 4.250 3.323 2.874 3.646 . 0 0 "[ . 1 . 2]" 2
242 1 29 CYS HB3 1 32 CYS HB3 . . 4.330 3.616 3.568 3.660 . 0 0 "[ . 1 . 2]" 2
243 1 29 CYS HB3 1 35 TYR HB3 . . 4.380 2.102 1.996 2.330 . 0 0 "[ . 1 . 2]" 2
244 1 32 CYS HB3 1 35 TYR HB2 . . 3.920 2.471 2.098 2.721 . 0 0 "[ . 1 . 2]" 2
245 1 29 CYS HB3 1 35 TYR HB2 . . 3.900 3.445 3.284 3.615 . 0 0 "[ . 1 . 2]" 2
246 1 33 HIS H 1 35 TYR HB2 . . 5.270 4.595 4.429 4.907 . 0 0 "[ . 1 . 2]" 2
247 1 28 ARG HB2 1 36 GLN HA . . 4.430 4.166 3.788 4.393 . 0 0 "[ . 1 . 2]" 2
248 1 36 GLN HA 1 36 GLN HG2 . . 4.170 3.003 2.378 3.508 . 0 0 "[ . 1 . 2]" 2
249 1 35 TYR H 1 36 GLN HA . . 4.740 4.773 4.747 4.806 0.066 20 0 "[ . 1 . 2]" 2
250 1 28 ARG HB2 1 36 GLN HG2 . . 4.780 3.070 2.385 3.895 . 0 0 "[ . 1 . 2]" 2
251 1 28 ARG HB2 1 36 GLN HG3 . . 5.130 3.106 2.373 3.753 . 0 0 "[ . 1 . 2]" 2
252 1 37 LEU HA 1 41 CYS HB3 . . 4.480 3.888 3.516 4.493 0.013 5 0 "[ . 1 . 2]" 2
253 1 37 LEU HG 1 41 CYS HB3 . . 4.780 4.332 4.192 4.587 . 0 0 "[ . 1 . 2]" 2
254 1 37 LEU HA 1 37 LEU MD1 . . 4.040 3.891 3.832 3.940 . 0 0 "[ . 1 . 2]" 2
255 1 37 LEU H 1 37 LEU MD1 . . 4.600 4.199 4.000 4.352 . 0 0 "[ . 1 . 2]" 2
256 1 37 LEU MD2 1 41 CYS HB2 . . 3.870 3.064 2.672 3.375 . 0 0 "[ . 1 . 2]" 2
257 1 35 TYR QE 1 37 LEU MD2 . . 3.890 3.702 3.353 3.894 0.004 1 0 "[ . 1 . 2]" 2
258 1 37 LEU MD2 1 38 CYS H . . 4.450 3.344 3.099 3.563 . 0 0 "[ . 1 . 2]" 2
259 1 15 SER H 1 37 LEU MD2 . . 4.320 3.925 2.895 4.329 0.009 13 0 "[ . 1 . 2]" 2
260 1 38 CYS HA 1 63 TRP HZ2 . . 4.220 4.100 3.615 4.237 0.017 13 0 "[ . 1 . 2]" 2
261 1 38 CYS HA 1 40 ASP H . . 4.830 4.674 4.449 4.910 0.080 19 0 "[ . 1 . 2]" 2
262 1 38 CYS HB3 1 63 TRP HZ3 . . 5.500 5.089 3.941 5.510 0.010 9 0 "[ . 1 . 2]" 2
263 1 39 GLN HA 1 42 PHE HB2 . . 4.460 3.799 3.385 4.054 . 0 0 "[ . 1 . 2]" 2
264 1 39 GLN HA 1 42 PHE HB3 . . 4.460 3.304 3.041 3.712 . 0 0 "[ . 1 . 2]" 2
265 1 27 TYR QD 1 39 GLN HA . . 3.810 3.388 2.784 3.711 . 0 0 "[ . 1 . 2]" 2
266 1 39 GLN HA 1 42 PHE H . . 4.440 3.979 3.755 4.133 . 0 0 "[ . 1 . 2]" 2
267 1 39 GLN HB2 1 40 ASP H . . 4.370 3.680 3.413 3.884 . 0 0 "[ . 1 . 2]" 2
268 1 27 TYR QE 1 39 GLN HB2 . . 4.510 2.449 2.051 2.777 . 0 0 "[ . 1 . 2]" 2
269 1 27 TYR QE 1 39 GLN HB3 . . 4.510 3.884 3.521 4.233 . 0 0 "[ . 1 . 2]" 2
270 1 39 GLN H 1 39 GLN HG2 . . 5.300 4.522 4.386 4.627 . 0 0 "[ . 1 . 2]" 2
271 1 39 GLN H 1 39 GLN HG3 . . 5.300 4.349 3.973 4.568 . 0 0 "[ . 1 . 2]" 2
272 1 39 GLN HG2 1 40 ASP H . . 5.500 3.815 3.231 4.509 . 0 0 "[ . 1 . 2]" 2
273 1 39 GLN HG3 1 40 ASP H . . 5.500 4.522 3.646 4.975 . 0 0 "[ . 1 . 2]" 2
274 1 27 TYR QE 1 39 GLN HG2 . . 5.200 4.571 3.699 5.199 . 0 0 "[ . 1 . 2]" 2
275 1 27 TYR QE 1 39 GLN HG3 . . 5.200 3.714 2.478 4.934 . 0 0 "[ . 1 . 2]" 2
276 1 37 LEU MD1 1 41 CYS HA . . 4.950 4.555 4.171 4.939 . 0 0 "[ . 1 . 2]" 2
277 1 41 CYS HA 1 46 HIS HB2 . . 5.130 4.932 4.792 5.132 0.002 16 0 "[ . 1 . 2]" 2
278 1 41 CYS HA 1 46 HIS HD2 . . 4.830 4.372 3.909 4.843 0.013 4 0 "[ . 1 . 2]" 2
279 1 41 CYS HA 1 44 ARG H . . 4.840 3.844 3.636 3.995 . 0 0 "[ . 1 . 2]" 2
280 1 41 CYS HA 1 45 GLY H . . 5.310 4.139 3.903 4.314 . 0 0 "[ . 1 . 2]" 2
281 1 41 CYS HB3 1 46 HIS HB2 . . 3.920 3.541 3.411 3.682 . 0 0 "[ . 1 . 2]" 2
282 1 41 CYS HB3 1 42 PHE H . . 4.170 3.191 2.947 3.473 . 0 0 "[ . 1 . 2]" 2
283 1 41 CYS H 1 41 CYS HB3 . . 4.190 3.590 3.543 3.614 . 0 0 "[ . 1 . 2]" 2
284 1 37 LEU MD1 1 41 CYS HB2 . . 4.140 3.683 3.359 4.052 . 0 0 "[ . 1 . 2]" 2
285 1 37 LEU HB2 1 41 CYS HB2 . . 4.450 3.689 3.509 3.984 . 0 0 "[ . 1 . 2]" 2
286 1 37 LEU HB3 1 41 CYS HB2 . . 4.450 2.069 1.992 2.305 . 0 0 "[ . 1 . 2]" 2
287 1 38 CYS H 1 41 CYS HB2 . . 4.200 1.922 1.879 2.072 . 0 0 "[ . 1 . 2]" 2
288 1 42 PHE HA 1 42 PHE QD . . 3.770 2.170 1.996 2.579 . 0 0 "[ . 1 . 2]" 2
289 1 42 PHE HA 1 45 GLY H . . 4.380 3.241 3.110 3.435 . 0 0 "[ . 1 . 2]" 2
290 1 37 LEU MD1 1 42 PHE QD . . 4.140 3.126 2.615 3.936 . 0 0 "[ . 1 . 2]" 2
291 1 42 PHE QD 1 57 MET HB3 . . 5.260 4.647 3.991 4.992 . 0 0 "[ . 1 . 2]" 2
292 1 42 PHE HA 1 42 PHE QE . . 4.320 4.277 4.203 4.356 0.036 14 0 "[ . 1 . 2]" 2
293 1 37 LEU MD1 1 42 PHE QE . . 4.790 4.564 4.052 4.800 0.010 5 0 "[ . 1 . 2]" 2
294 1 43 TRP HB3 1 44 ARG H . . 4.330 3.279 3.074 3.402 . 0 0 "[ . 1 . 2]" 2
295 1 44 ARG HA 1 44 ARG HG2 . . 4.000 2.696 2.377 3.014 . 0 0 "[ . 1 . 2]" 2
296 1 44 ARG HB2 1 45 GLY H . . 4.590 2.669 2.649 2.704 . 0 0 "[ . 1 . 2]" 2
297 1 44 ARG HB3 1 45 GLY H . . 4.590 3.729 3.644 3.758 . 0 0 "[ . 1 . 2]" 2
298 1 45 GLY HA2 1 46 HIS HD2 . . 5.450 4.267 3.852 4.783 . 0 0 "[ . 1 . 2]" 2
299 1 45 GLY HA3 1 46 HIS HD2 . . 5.450 4.295 3.973 4.745 . 0 0 "[ . 1 . 2]" 2
300 1 46 HIS HA 1 46 HIS HD2 . . 3.920 2.563 2.254 2.790 . 0 0 "[ . 1 . 2]" 2
301 1 41 CYS HB3 1 46 HIS HB3 . . 4.900 4.827 4.629 4.924 0.024 19 0 "[ . 1 . 2]" 2
302 1 47 ALA HA 1 51 HIS HB2 . . 4.490 4.147 3.970 4.312 . 0 0 "[ . 1 . 2]" 2
303 1 47 ALA MB 1 53 ASN HB2 . . 4.480 3.527 2.518 4.178 . 0 0 "[ . 1 . 2]" 2
304 1 47 ALA MB 1 53 ASN HB3 . . 4.480 3.199 2.513 4.362 . 0 0 "[ . 1 . 2]" 2
305 1 47 ALA MB 1 51 HIS HE1 . . 5.500 5.503 5.444 5.569 0.069 19 0 "[ . 1 . 2]" 2
306 1 47 ALA MB 1 51 HIS HB2 . . 4.900 4.748 4.616 4.916 0.016 3 0 "[ . 1 . 2]" 2
307 1 47 ALA MB 1 51 HIS HB3 . . 4.200 3.414 3.236 3.590 . 0 0 "[ . 1 . 2]" 2
308 1 48 GLY H 1 51 HIS HB3 . . 4.130 2.981 2.876 3.070 . 0 0 "[ . 1 . 2]" 2
309 1 52 SER HA 1 52 SER HG . . 4.040 2.926 2.245 3.647 . 0 0 "[ . 1 . 2]" 2
310 1 55 HIS HB2 1 56 GLN H . . 4.420 4.413 4.348 4.439 0.019 20 0 "[ . 1 . 2]" 2
311 1 51 HIS HE1 1 55 HIS HB3 . . 3.860 2.075 1.993 2.221 . 0 0 "[ . 1 . 2]" 2
312 1 56 GLN HA 1 56 GLN HG2 . . 4.180 2.994 2.263 3.760 . 0 0 "[ . 1 . 2]" 2
313 1 56 GLN HA 1 56 GLN HG3 . . 4.180 2.827 2.235 3.708 . 0 0 "[ . 1 . 2]" 2
314 1 30 GLN H 1 57 MET HA . . 3.980 3.337 3.069 3.731 . 0 0 "[ . 1 . 2]" 2
315 1 42 PHE HZ 1 57 MET HB2 . . 4.420 4.169 3.340 4.426 0.006 5 0 "[ . 1 . 2]" 2
316 1 42 PHE QE 1 57 MET HB2 . . 4.390 3.533 1.997 3.933 . 0 0 "[ . 1 . 2]" 2
317 1 29 CYS HA 1 57 MET HG3 . . 4.470 4.152 3.509 4.518 0.048 9 0 "[ . 1 . 2]" 2
318 1 42 PHE QE 1 57 MET HG2 . . 4.170 2.900 2.001 4.033 . 0 0 "[ . 1 . 2]" 2
319 1 42 PHE QE 1 57 MET HG3 . . 4.170 2.447 1.984 3.080 . 0 0 "[ . 1 . 2]" 2
320 1 57 MET H 1 57 MET HG2 . . 4.040 3.013 2.262 3.784 . 0 0 "[ . 1 . 2]" 2
321 1 37 LEU HG 1 57 MET ME . . 3.450 2.139 1.938 2.406 . 0 0 "[ . 1 . 2]" 2
322 1 57 MET HB3 1 57 MET ME . . 3.860 2.572 2.067 3.151 . 0 0 "[ . 1 . 2]" 2
323 1 27 TYR HB2 1 57 MET ME . . 3.790 3.346 2.741 3.803 0.013 12 0 "[ . 1 . 2]" 2
324 1 28 ARG HA 1 57 MET ME . . 3.980 2.912 2.330 3.508 . 0 0 "[ . 1 . 2]" 2
325 1 29 CYS HA 1 57 MET ME . . 4.080 3.012 2.374 3.570 . 0 0 "[ . 1 . 2]" 2
326 1 57 MET HA 1 57 MET ME . . 4.130 3.662 3.436 4.004 . 0 0 "[ . 1 . 2]" 2
327 1 36 GLN HA 1 57 MET ME . . 3.970 2.780 2.293 3.090 . 0 0 "[ . 1 . 2]" 2
328 1 42 PHE QD 1 57 MET ME . . 4.450 3.823 3.099 4.449 . 0 0 "[ . 1 . 2]" 2
329 1 42 PHE QE 1 57 MET ME . . 5.070 4.497 3.973 4.738 . 0 0 "[ . 1 . 2]" 2
330 1 27 TYR H 1 57 MET ME . . 5.090 4.536 4.253 4.762 . 0 0 "[ . 1 . 2]" 2
331 1 57 MET ME 1 58 LYS H . . 5.320 4.505 4.099 4.962 . 0 0 "[ . 1 . 2]" 2
332 1 37 LEU H 1 57 MET ME . . 3.730 2.503 2.042 2.857 . 0 0 "[ . 1 . 2]" 2
333 1 58 LYS H 1 58 LYS HB3 . . 4.070 3.533 2.887 3.805 . 0 0 "[ . 1 . 2]" 2
334 1 27 TYR HA 1 59 GLU HA . . 4.160 2.529 2.151 2.806 . 0 0 "[ . 1 . 2]" 2
335 1 27 TYR QD 1 59 GLU HA . . 4.390 2.716 1.992 3.605 . 0 0 "[ . 1 . 2]" 2
336 1 60 TYR HA 1 60 TYR QD . . 4.530 2.673 1.970 3.129 . 0 0 "[ . 1 . 2]" 2
337 1 60 TYR H 1 60 TYR HB2 . . 4.060 2.599 2.412 2.965 . 0 0 "[ . 1 . 2]" 2
338 1 58 LYS HB2 1 60 TYR QE . . 3.910 2.592 1.993 3.733 . 0 0 "[ . 1 . 2]" 2
339 1 58 LYS HB3 1 60 TYR QE . . 3.910 3.023 2.029 3.647 . 0 0 "[ . 1 . 2]" 2
340 1 28 ARG HB3 1 60 TYR QE . . 3.740 2.659 1.988 3.448 . 0 0 "[ . 1 . 2]" 2
341 1 12 VAL MG1 1 25 PHE QE . . 5.370 5.203 4.428 5.451 0.081 9 0 "[ . 1 . 2]" 2
342 1 62 SER HB2 1 63 TRP H . . 4.460 3.660 2.030 4.533 0.073 7 0 "[ . 1 . 2]" 2
343 1 62 SER HB3 1 63 TRP H . . 4.460 3.303 2.208 4.438 . 0 0 "[ . 1 . 2]" 2
344 1 29 CYS HB3 1 57 MET ME . . 4.330 3.633 3.014 4.136 . 0 0 "[ . 1 . 2]" 2
345 1 29 CYS HB3 1 51 HIS HE1 . . 4.530 3.770 3.574 3.917 . 0 0 "[ . 1 . 2]" 2
346 1 39 GLN HG2 1 43 TRP HD1 . . 4.610 3.460 2.754 4.606 . 0 0 "[ . 1 . 2]" 2
347 1 39 GLN HG3 1 43 TRP HD1 . . 4.610 3.438 2.633 4.595 . 0 0 "[ . 1 . 2]" 2
348 1 38 CYS HB3 1 63 TRP HZ2 . . 4.430 3.703 2.000 4.477 0.047 5 0 "[ . 1 . 2]" 2
349 1 38 CYS HB3 1 63 TRP HH2 . . 4.350 2.968 2.013 3.598 . 0 0 "[ . 1 . 2]" 2
350 1 43 TRP HA 1 43 TRP HE3 . . 4.660 4.506 4.300 4.647 . 0 0 "[ . 1 . 2]" 2
351 1 12 VAL MG1 1 25 PHE QD . . 4.420 4.264 3.468 4.465 0.045 19 0 "[ . 1 . 2]" 2
352 1 25 PHE H 1 25 PHE QD . . 4.740 3.432 2.348 4.146 . 0 0 "[ . 1 . 2]" 2
353 1 25 PHE QD 1 26 ARG H . . 5.130 3.839 2.813 4.928 . 0 0 "[ . 1 . 2]" 2
354 1 47 ALA MB 1 51 HIS HD2 . . 3.300 2.001 1.943 2.174 . 0 0 "[ . 1 . 2]" 2
355 1 47 ALA HA 1 51 HIS HD2 . . 3.440 2.018 1.969 2.198 . 0 0 "[ . 1 . 2]" 2
356 1 51 HIS HE1 1 57 MET ME . . 4.230 3.816 3.079 4.239 0.009 19 0 "[ . 1 . 2]" 2
357 1 51 HIS HB2 1 51 HIS HE1 . . 4.880 4.787 4.764 4.807 . 0 0 "[ . 1 . 2]" 2
358 1 29 CYS HB2 1 51 HIS HE1 . . 3.780 2.401 2.139 2.591 . 0 0 "[ . 1 . 2]" 2
359 1 51 HIS HE1 1 55 HIS HB2 . . 3.450 2.379 2.274 2.468 . 0 0 "[ . 1 . 2]" 2
360 1 51 HIS HE1 1 55 HIS HA . . 4.620 4.537 4.453 4.630 0.010 7 0 "[ . 1 . 2]" 2
361 1 35 TYR QE 1 37 LEU MD1 . . 3.840 2.025 1.895 2.177 . 0 0 "[ . 1 . 2]" 2
362 1 35 TYR QE 1 37 LEU HG . . 4.270 3.478 2.786 3.855 . 0 0 "[ . 1 . 2]" 2
363 1 29 CYS HB2 1 57 MET ME . . 3.070 2.612 1.967 3.082 0.012 9 0 "[ . 1 . 2]" 2
364 1 12 VAL MG2 1 22 MET ME . . 3.950 2.981 1.923 3.943 . 0 0 "[ . 1 . 2]" 2
365 1 22 MET ME 1 22 MET HG3 . . 4.020 2.522 2.033 3.385 . 0 0 "[ . 1 . 2]" 2
366 1 22 MET ME 1 22 MET HG2 . . 4.020 2.767 2.168 3.400 . 0 0 "[ . 1 . 2]" 2
367 1 55 HIS HA 1 55 HIS HD2 . . 3.360 2.453 2.347 2.507 . 0 0 "[ . 1 . 2]" 2
368 1 13 GLU HB3 1 18 HIS HA . . 3.900 3.461 2.515 3.902 0.002 4 0 "[ . 1 . 2]" 2
369 1 41 CYS HB3 1 46 HIS HE1 . . 4.890 4.449 3.098 4.894 0.004 9 0 "[ . 1 . 2]" 2
370 1 54 GLN HA 1 54 GLN HG2 . . 3.700 2.791 2.237 3.640 . 0 0 "[ . 1 . 2]" 2
371 1 54 GLN HA 1 54 GLN HG3 . . 3.700 2.925 2.161 3.683 . 0 0 "[ . 1 . 2]" 2
372 1 8 VAL H 1 8 VAL QG . . 3.880 1.976 1.822 2.319 . 0 0 "[ . 1 . 2]" 2
373 1 9 PHE H 1 9 PHE QB . . 3.550 2.541 2.207 2.875 . 0 0 "[ . 1 . 2]" 2
374 1 12 VAL MG1 1 22 MET QG . . 4.500 3.865 2.485 4.586 0.086 6 0 "[ . 1 . 2]" 2
375 1 12 VAL MG2 1 22 MET QG . . 3.950 3.004 1.877 3.987 0.037 19 0 "[ . 1 . 2]" 2
376 1 13 GLU H 1 13 GLU QG . . 4.250 3.255 2.708 3.957 . 0 0 "[ . 1 . 2]" 2
377 1 13 GLU QG 1 18 HIS HA . . 5.340 4.647 3.951 5.356 0.016 12 0 "[ . 1 . 2]" 2
378 1 14 CYS H 1 19 SER QB . . 5.340 3.571 2.288 5.039 . 0 0 "[ . 1 . 2]" 2
379 1 15 SER H 1 15 SER QB . . 3.540 2.373 2.277 2.553 . 0 0 "[ . 1 . 2]" 2
380 1 15 SER QB 1 16 TYR H . . 4.390 2.688 2.150 3.404 . 0 0 "[ . 1 . 2]" 2
381 1 15 SER QB 1 36 GLN H . . 3.790 3.197 2.718 3.516 . 0 0 "[ . 1 . 2]" 2
382 1 15 SER QB 1 37 LEU MD2 . . 4.160 3.463 2.189 4.024 . 0 0 "[ . 1 . 2]" 2
383 1 16 TYR H 1 16 TYR QB . . 3.290 2.349 2.270 2.448 . 0 0 "[ . 1 . 2]" 2
384 1 16 TYR QB 1 17 CYS H . . 3.260 2.024 1.887 2.485 . 0 0 "[ . 1 . 2]" 2
385 1 16 TYR QB 1 37 LEU MD2 . . 3.180 2.454 1.884 2.836 . 0 0 "[ . 1 . 2]" 2
386 1 16 TYR QD 1 17 CYS QB . . 3.560 2.816 2.400 3.201 . 0 0 "[ . 1 . 2]" 2
387 1 17 CYS H 1 17 CYS QB . . 3.540 2.362 2.227 2.731 . 0 0 "[ . 1 . 2]" 2
388 1 19 SER H 1 19 SER QB . . 3.130 2.265 2.152 2.519 . 0 0 "[ . 1 . 2]" 2
389 1 19 SER QB 1 21 SER H . . 5.340 3.853 2.941 4.681 . 0 0 "[ . 1 . 2]" 2
390 1 20 GLU H 1 20 GLU QG . . 3.990 2.331 1.935 2.859 . 0 0 "[ . 1 . 2]" 2
391 1 20 GLU H 1 21 SER QB . . 4.400 3.687 3.544 4.124 . 0 0 "[ . 1 . 2]" 2
392 1 20 GLU HA 1 20 GLU QG . . 3.720 3.396 3.336 3.507 . 0 0 "[ . 1 . 2]" 2
393 1 21 SER H 1 21 SER QB . . 3.600 2.254 2.139 2.548 . 0 0 "[ . 1 . 2]" 2
394 1 23 MET H 1 23 MET QB . . 3.590 2.555 2.135 3.342 . 0 0 "[ . 1 . 2]" 2
395 1 23 MET H 1 23 MET QG . . 4.420 3.273 2.113 4.216 . 0 0 "[ . 1 . 2]" 2
396 1 25 PHE QB 1 26 ARG H . . 4.450 2.840 1.967 3.918 . 0 0 "[ . 1 . 2]" 2
397 1 25 PHE QB 1 26 ARG HA . . 4.610 4.253 4.157 4.416 . 0 0 "[ . 1 . 2]" 2
398 1 25 PHE QB 1 27 TYR QE . . 3.760 2.627 2.060 3.161 . 0 0 "[ . 1 . 2]" 2
399 1 25 PHE QB 1 39 GLN QB . . 4.270 3.388 2.117 4.307 0.037 5 0 "[ . 1 . 2]" 2
400 1 26 ARG QB 1 59 GLU HA . . 5.050 4.727 4.214 5.072 0.022 2 0 "[ . 1 . 2]" 2
401 1 26 ARG QB 1 60 TYR QB . . 4.160 3.247 2.286 4.194 0.034 18 0 "[ . 1 . 2]" 2
402 1 27 TYR HB2 1 37 LEU QB . . 4.030 3.263 2.842 3.622 . 0 0 "[ . 1 . 2]" 2
403 1 27 TYR QD 1 59 GLU QB . . 4.140 3.012 2.044 3.723 . 0 0 "[ . 1 . 2]" 2
404 1 27 TYR QE 1 39 GLN QB . . 3.950 2.423 2.038 2.731 . 0 0 "[ . 1 . 2]" 2
405 1 27 TYR QE 1 39 GLN QG . . 4.510 3.522 2.451 4.225 . 0 0 "[ . 1 . 2]" 2
406 1 27 TYR QE 1 59 GLU QB . . 3.510 2.495 2.012 3.180 . 0 0 "[ . 1 . 2]" 2
407 1 27 TYR QE 1 59 GLU QG . . 4.750 3.583 1.988 4.734 . 0 0 "[ . 1 . 2]" 2
408 1 28 ARG HA 1 36 GLN QB . . 4.720 3.973 3.815 4.191 . 0 0 "[ . 1 . 2]" 2
409 1 28 ARG HB3 1 28 ARG QD . . 3.660 2.403 2.077 3.418 . 0 0 "[ . 1 . 2]" 2
410 1 28 ARG QG 1 29 CYS H . . 3.980 2.777 2.087 3.191 . 0 0 "[ . 1 . 2]" 2
411 1 28 ARG QG 1 36 GLN HG2 . . 4.600 3.195 2.294 4.601 0.001 15 0 "[ . 1 . 2]" 2
412 1 28 ARG QG 1 36 GLN HG3 . . 4.780 2.289 1.946 4.032 . 0 0 "[ . 1 . 2]" 2
413 1 28 ARG QD 1 60 TYR QE . . 4.190 3.510 2.358 4.210 0.020 15 0 "[ . 1 . 2]" 2
414 1 29 CYS HA 1 57 MET QG . . 3.640 2.890 1.987 3.686 0.046 16 0 "[ . 1 . 2]" 2
415 1 30 GLN H 1 30 GLN QB . . 3.380 2.283 2.157 2.507 . 0 0 "[ . 1 . 2]" 2
416 1 30 GLN H 1 30 GLN QG . . 3.490 2.640 2.177 2.918 . 0 0 "[ . 1 . 2]" 2
417 1 30 GLN HA 1 30 GLN QG . . 3.470 2.223 2.120 2.436 . 0 0 "[ . 1 . 2]" 2
418 1 30 GLN QB 1 31 GLN H . . 3.690 2.037 1.866 2.141 . 0 0 "[ . 1 . 2]" 2
419 1 30 GLN QG 1 57 MET HA . . 4.130 3.650 3.430 3.871 . 0 0 "[ . 1 . 2]" 2
420 1 30 GLN QG 1 58 LYS H . . 4.900 4.204 3.744 4.702 . 0 0 "[ . 1 . 2]" 2
421 1 30 GLN QG 1 58 LYS QD . . 4.050 2.900 1.951 3.579 . 0 0 "[ . 1 . 2]" 2
422 1 30 GLN HE21 1 58 LYS QD . . 4.140 2.619 2.159 3.409 . 0 0 "[ . 1 . 2]" 2
423 1 31 GLN H 1 31 GLN QG . . 4.430 4.132 4.049 4.190 . 0 0 "[ . 1 . 2]" 2
424 1 31 GLN HA 1 31 GLN QG . . 3.430 2.513 2.172 2.816 . 0 0 "[ . 1 . 2]" 2
425 1 36 GLN QB 1 37 LEU H . . 3.810 3.040 2.728 3.503 . 0 0 "[ . 1 . 2]" 2
426 1 37 LEU H 1 37 LEU QB . . 3.670 2.720 2.504 2.847 . 0 0 "[ . 1 . 2]" 2
427 1 37 LEU QB 1 37 LEU MD1 . . 3.270 2.065 2.005 2.096 . 0 0 "[ . 1 . 2]" 2
428 1 37 LEU QB 1 38 CYS H . . 4.050 2.414 2.062 2.696 . 0 0 "[ . 1 . 2]" 2
429 1 37 LEU QB 1 41 CYS HB2 . . 3.720 2.059 1.981 2.291 . 0 0 "[ . 1 . 2]" 2
430 1 37 LEU QB 1 41 CYS HB3 . . 4.070 2.123 1.982 2.334 . 0 0 "[ . 1 . 2]" 2
431 1 37 LEU QB 1 42 PHE H . . 4.050 3.164 2.772 3.430 . 0 0 "[ . 1 . 2]" 2
432 1 37 LEU QB 1 42 PHE QD . . 4.640 3.816 3.442 4.112 . 0 0 "[ . 1 . 2]" 2
433 1 37 LEU QB 1 57 MET ME . . 3.590 2.171 1.841 2.793 . 0 0 "[ . 1 . 2]" 2
434 1 39 GLN H 1 39 GLN QG . . 4.550 3.940 3.714 4.080 . 0 0 "[ . 1 . 2]" 2
435 1 39 GLN HA 1 39 GLN QG . . 3.250 2.437 2.280 2.806 . 0 0 "[ . 1 . 2]" 2
436 1 39 GLN HA 1 42 PHE QB . . 3.670 3.106 2.857 3.361 . 0 0 "[ . 1 . 2]" 2
437 1 39 GLN QB 1 40 ASP H . . 3.620 2.336 2.125 2.555 . 0 0 "[ . 1 . 2]" 2
438 1 39 GLN QG 1 40 ASP H . . 4.680 3.584 3.151 3.972 . 0 0 "[ . 1 . 2]" 2
439 1 39 GLN QG 1 43 TRP HD1 . . 4.010 2.901 2.611 3.220 . 0 0 "[ . 1 . 2]" 2
440 1 39 GLN QG 1 43 TRP HE1 . . 4.400 2.483 2.146 2.736 . 0 0 "[ . 1 . 2]" 2
441 1 39 GLN QG 1 43 TRP HZ2 . . 4.370 4.082 3.446 4.364 . 0 0 "[ . 1 . 2]" 2
442 1 40 ASP H 1 40 ASP QB . . 3.090 2.319 2.139 2.725 . 0 0 "[ . 1 . 2]" 2
443 1 40 ASP HA 1 43 TRP QB . . 4.310 2.471 2.141 2.819 . 0 0 "[ . 1 . 2]" 2
444 1 40 ASP QB 1 41 CYS H . . 3.280 2.176 2.006 2.760 . 0 0 "[ . 1 . 2]" 2
445 1 41 CYS HA 1 44 ARG QB . . 3.970 3.169 2.815 3.506 . 0 0 "[ . 1 . 2]" 2
446 1 42 PHE QB 1 43 TRP H . . 3.460 2.240 2.088 2.358 . 0 0 "[ . 1 . 2]" 2
447 1 42 PHE QD 1 57 MET QG . . 4.340 2.600 2.056 3.331 . 0 0 "[ . 1 . 2]" 2
448 1 43 TRP H 1 43 TRP QB . . 3.160 2.289 2.221 2.361 . 0 0 "[ . 1 . 2]" 2
449 1 43 TRP H 1 44 ARG QG . . 4.620 4.549 4.356 4.621 0.001 3 0 "[ . 1 . 2]" 2
450 1 43 TRP QB 1 43 TRP HE3 . . 3.700 2.400 2.378 2.427 . 0 0 "[ . 1 . 2]" 2
451 1 44 ARG H 1 44 ARG QB . . 3.270 2.449 2.373 2.498 . 0 0 "[ . 1 . 2]" 2
452 1 44 ARG H 1 44 ARG QG . . 3.520 2.262 2.084 2.458 . 0 0 "[ . 1 . 2]" 2
453 1 44 ARG H 1 44 ARG QD . . 4.360 3.900 3.594 4.309 . 0 0 "[ . 1 . 2]" 2
454 1 44 ARG QB 1 44 ARG QD . . 3.220 2.274 2.072 2.541 . 0 0 "[ . 1 . 2]" 2
455 1 45 GLY QA 1 46 HIS HD2 . . 4.680 3.812 3.483 4.244 . 0 0 "[ . 1 . 2]" 2
456 1 47 ALA HA 1 48 GLY QA . . 4.290 3.982 3.977 3.985 . 0 0 "[ . 1 . 2]" 2
457 1 47 ALA MB 1 53 ASN QB . . 3.770 2.757 2.450 3.645 . 0 0 "[ . 1 . 2]" 2
458 1 50 SER QB 1 51 HIS H . . 3.650 2.043 1.887 2.875 . 0 0 "[ . 1 . 2]" 2
459 1 53 ASN HA 1 53 ASN QD . . 4.450 3.579 2.291 4.340 . 0 0 "[ . 1 . 2]" 2
460 1 53 ASN QB 1 53 ASN QD . . 3.100 2.169 2.064 2.436 . 0 0 "[ . 1 . 2]" 2
461 1 54 GLN H 1 54 GLN QB . . 3.370 2.287 2.162 2.434 . 0 0 "[ . 1 . 2]" 2
462 1 54 GLN H 1 54 GLN QG . . 4.200 3.044 2.404 4.008 . 0 0 "[ . 1 . 2]" 2
463 1 54 GLN HA 1 54 GLN QG . . 3.080 2.448 2.141 3.261 0.181 17 0 "[ . 1 . 2]" 2
464 1 54 GLN QB 1 55 HIS H . . 4.020 3.323 2.708 3.739 . 0 0 "[ . 1 . 2]" 2
465 1 55 HIS HA 1 56 GLN QB . . 4.280 4.148 4.038 4.270 . 0 0 "[ . 1 . 2]" 2
466 1 56 GLN H 1 56 GLN QB . . 3.000 2.229 2.155 2.484 . 0 0 "[ . 1 . 2]" 2
467 1 56 GLN H 1 56 GLN QG . . 4.360 3.303 2.262 4.083 . 0 0 "[ . 1 . 2]" 2
468 1 56 GLN QB 1 57 MET H . . 4.080 2.880 2.210 3.579 . 0 0 "[ . 1 . 2]" 2
469 1 57 MET H 1 57 MET QG . . 3.520 2.596 2.242 3.101 . 0 0 "[ . 1 . 2]" 2
470 1 57 MET HA 1 57 MET QG . . 3.670 2.710 2.294 3.020 . 0 0 "[ . 1 . 2]" 2
471 1 57 MET ME 1 57 MET QG . . 3.140 2.197 1.974 2.358 . 0 0 "[ . 1 . 2]" 2
472 1 58 LYS H 1 58 LYS QB . . 3.510 2.435 2.211 2.658 . 0 0 "[ . 1 . 2]" 2
473 1 58 LYS H 1 58 LYS QG . . 4.540 3.226 2.385 4.212 . 0 0 "[ . 1 . 2]" 2
474 1 58 LYS HA 1 58 LYS QG . . 3.720 2.526 2.140 2.932 . 0 0 "[ . 1 . 2]" 2
475 1 58 LYS HA 1 58 LYS QD . . 4.080 2.822 1.987 4.082 0.002 7 0 "[ . 1 . 2]" 2
476 1 58 LYS QB 1 58 LYS QE . . 4.190 2.689 1.969 3.817 . 0 0 "[ . 1 . 2]" 2
477 1 58 LYS QB 1 60 TYR QE . . 3.220 2.276 1.961 2.935 . 0 0 "[ . 1 . 2]" 2
478 1 58 LYS QE 1 58 LYS QG . . 3.340 2.292 2.080 2.654 . 0 0 "[ . 1 . 2]" 2
479 1 58 LYS QG 1 59 GLU H . . 4.410 3.833 2.190 4.464 0.054 11 0 "[ . 1 . 2]" 2
480 1 58 LYS QG 1 60 TYR QE . . 4.630 3.762 2.468 4.487 . 0 0 "[ . 1 . 2]" 2
481 1 59 GLU H 1 59 GLU QB . . 3.270 2.483 2.221 2.777 . 0 0 "[ . 1 . 2]" 2
482 1 59 GLU QB 1 60 TYR H . . 4.210 3.308 2.900 3.767 . 0 0 "[ . 1 . 2]" 2
483 1 59 GLU QG 1 60 TYR H . . 4.640 3.699 2.546 4.357 . 0 0 "[ . 1 . 2]" 2
484 1 60 TYR H 1 60 TYR QB . . 3.530 2.550 2.376 2.885 . 0 0 "[ . 1 . 2]" 2
485 1 60 TYR QB 1 61 THR H . . 4.350 2.684 1.953 3.565 . 0 0 "[ . 1 . 2]" 2
486 1 60 TYR QB 1 62 SER H . . 4.280 3.411 2.562 4.312 0.032 5 0 "[ . 1 . 2]" 2
487 1 62 SER QB 1 63 TRP H . . 3.900 2.893 2.010 3.986 0.086 7 0 "[ . 1 . 2]" 2
488 1 63 TRP QB 1 63 TRP HE3 . . 3.600 2.575 2.375 3.043 . 0 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 27
_Distance_constraint_stats_list.Viol_count 438
_Distance_constraint_stats_list.Viol_total 2093.824
_Distance_constraint_stats_list.Viol_max 1.641
_Distance_constraint_stats_list.Viol_rms 0.2709
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1939
_Distance_constraint_stats_list.Viol_average_violations_only 0.2390
_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 VAL 7.905 0.448 15 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ARG 7.972 0.285 2 0 "[ . 1 . 2]"
1 27 TYR 11.302 0.289 5 0 "[ . 1 . 2]"
1 28 ARG 9.458 0.255 5 0 "[ . 1 . 2]"
1 29 CYS 10.168 0.321 15 0 "[ . 1 . 2]"
1 35 TYR 10.168 0.321 15 0 "[ . 1 . 2]"
1 37 LEU 11.302 0.289 5 0 "[ . 1 . 2]"
1 38 CYS 7.614 0.308 19 0 "[ . 1 . 2]"
1 39 GLN 5.863 0.274 10 0 "[ . 1 . 2]"
1 40 ASP 8.515 0.278 1 0 "[ . 1 . 2]"
1 41 CYS 3.642 0.222 5 0 "[ . 1 . 2]"
1 42 PHE 7.614 0.308 19 0 "[ . 1 . 2]"
1 43 TRP 5.863 0.274 10 0 "[ . 1 . 2]"
1 44 ARG 8.515 0.278 1 0 "[ . 1 . 2]"
1 45 GLY 3.642 0.222 5 0 "[ . 1 . 2]"
1 48 GLY 32.253 1.641 19 20 [******************+-]
1 51 HIS 32.253 1.641 19 20 [******************+-]
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 LYS 9.458 0.255 5 0 "[ . 1 . 2]"
1 60 TYR 7.972 0.285 2 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 27 TYR H 1 37 LEU O . . 1.800 1.987 1.828 2.037 0.237 6 0 "[ . 1 . 2]" 3
2 1 27 TYR N 1 37 LEU O . . 2.700 2.833 2.676 2.915 0.215 14 0 "[ . 1 . 2]" 3
3 1 27 TYR O 1 37 LEU H . . 1.800 1.905 1.792 2.023 0.223 13 0 "[ . 1 . 2]" 3
4 1 27 TYR O 1 37 LEU N . . 2.700 2.839 2.726 2.989 0.289 5 0 "[ . 1 . 2]" 3
5 1 28 ARG H 1 58 LYS O . . 1.800 1.977 1.811 2.055 0.255 5 0 "[ . 1 . 2]" 3
6 1 28 ARG N 1 58 LYS O . . 2.700 2.827 2.692 2.916 0.216 20 0 "[ . 1 . 2]" 3
7 1 28 ARG O 1 58 LYS H . . 1.800 1.859 1.792 2.007 0.207 14 0 "[ . 1 . 2]" 3
8 1 28 ARG O 1 58 LYS N . . 2.700 2.807 2.753 2.940 0.240 14 0 "[ . 1 . 2]" 3
9 1 26 ARG O 1 60 TYR H . . 1.800 1.983 1.876 2.032 0.232 2 0 "[ . 1 . 2]" 3
10 1 26 ARG O 1 60 TYR N . . 2.700 2.915 2.732 2.985 0.285 2 0 "[ . 1 . 2]" 3
11 1 29 CYS H 1 35 TYR O . . 1.800 2.027 2.002 2.053 0.253 15 0 "[ . 1 . 2]" 3
12 1 29 CYS N 1 35 TYR O . . 2.700 2.982 2.932 3.021 0.321 15 0 "[ . 1 . 2]" 3
13 1 41 CYS O 1 45 GLY H . . 1.800 1.895 1.789 2.022 0.222 5 0 "[ . 1 . 2]" 3
14 1 41 CYS O 1 45 GLY N . . 2.700 2.785 2.685 2.916 0.216 5 0 "[ . 1 . 2]" 3
15 1 40 ASP O 1 44 ARG H . . 1.800 1.988 1.890 2.022 0.222 1 0 "[ . 1 . 2]" 3
16 1 40 ASP O 1 44 ARG N . . 2.700 2.937 2.851 2.978 0.278 1 0 "[ . 1 . 2]" 3
17 1 39 GLN O 1 43 TRP H . . 1.800 1.914 1.798 2.009 0.209 12 0 "[ . 1 . 2]" 3
18 1 39 GLN O 1 43 TRP N . . 2.700 2.879 2.774 2.974 0.274 10 0 "[ . 1 . 2]" 3
19 1 38 CYS O 1 42 PHE H . . 1.800 1.957 1.841 2.042 0.242 19 0 "[ . 1 . 2]" 3
20 1 38 CYS O 1 42 PHE N . . 2.700 2.924 2.820 3.008 0.308 19 0 "[ . 1 . 2]" 3
21 1 48 GLY H 1 51 HIS O . . 1.800 1.953 1.784 2.133 0.333 17 0 "[ . 1 . 2]" 3
22 1 48 GLY O 1 51 HIS H . . 1.800 3.259 2.969 3.441 1.641 19 20 [******************+-] 3
23 1 12 VAL H 1 12 VAL HA . . 2.500 2.895 2.758 2.948 0.448 15 0 "[ . 1 . 2]" 3
24 1 13 GLU H 1 13 GLU HA . . 3.000 2.945 2.929 2.948 . 0 0 "[ . 1 . 2]" 3
25 1 20 GLU H 1 20 GLU HA . . 3.000 2.944 2.936 2.948 . 0 0 "[ . 1 . 2]" 3
26 1 52 SER H 1 52 SER HA . . 3.000 2.942 2.926 2.949 . 0 0 "[ . 1 . 2]" 3
27 1 21 SER H 1 22 MET H . . 5.000 4.578 4.366 4.646 . 0 0 "[ . 1 . 2]" 3
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