NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484942 |
2jum   |
15450 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jum
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 28
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 5999.924
_Distance_constraint_stats_list.Viol_max 15.968
_Distance_constraint_stats_list.Viol_rms 3.4731
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9524
_Distance_constraint_stats_list.Viol_average_violations_only 13.3332
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 225.714 15.968 6 15 [*****+**-******]
1 2 ILE 174.281 12.549 15 15 [-*************+]
1 3 THR 0.000 0.000 . 0 "[ . 1 .]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 8 THR 0.000 0.000 . 0 "[ . 1 .]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 .]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 3 ASN 0.000 0.000 . 0 "[ . 1 .]"
2 4 GLN 0.000 0.000 . 0 "[ . 1 .]"
2 5 HIS 0.000 0.000 . 0 "[ . 1 .]"
2 6 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 7 CYS 0.000 0.000 . 0 "[ . 1 .]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 9 SER 0.000 0.000 . 0 "[ . 1 .]"
2 10 ASP 0.000 0.000 . 0 "[ . 1 .]"
2 11 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 13 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 .]"
2 17 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 .]"
2 20 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 21 GLU 225.714 15.968 6 15 [*****+**-******]
2 22 ARG 174.281 12.549 15 15 [-*************+]
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 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.712 5.852 7.140 . 0 0 "[ . 1 .]" 1
2 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 6.227 5.794 6.826 . 0 0 "[ . 1 .]" 1
3 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.659 5.928 6.994 . 0 0 "[ . 1 .]" 1
4 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.518 6.306 6.706 . 0 0 "[ . 1 .]" 1
5 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.891 6.782 6.990 . 0 0 "[ . 1 .]" 1
6 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 7.016 6.876 7.114 . 0 0 "[ . 1 .]" 1
7 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.134 5.971 6.303 . 0 0 "[ . 1 .]" 1
8 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.365 5.331 5.396 . 0 0 "[ . 1 .]" 1
9 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.277 5.206 5.350 . 0 0 "[ . 1 .]" 1
10 2 10 ASP CA 2 12 VAL CA . 4.700 7.200 5.463 5.311 5.535 . 0 0 "[ . 1 .]" 1
11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.416 5.256 5.597 . 0 0 "[ . 1 .]" 1
12 2 12 VAL CA 2 14 ALA CA . 4.700 7.200 5.480 5.348 5.597 . 0 0 "[ . 1 .]" 1
13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.432 5.146 5.571 . 0 0 "[ . 1 .]" 1
14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.299 5.151 5.614 . 0 0 "[ . 1 .]" 1
15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.676 5.026 5.832 . 0 0 "[ . 1 .]" 1
16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.461 5.238 5.908 . 0 0 "[ . 1 .]" 1
17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.677 5.511 5.876 . 0 0 "[ . 1 .]" 1
18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 5.809 5.394 5.979 . 0 0 "[ . 1 .]" 1
19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 6.624 6.452 7.014 . 0 0 "[ . 1 .]" 1
20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.250 5.088 5.382 . 0 0 "[ . 1 .]" 1
21 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 22.248 21.072 23.168 15.968 6 15 [*****+**-******] 1
22 1 2 ILE CA 2 22 ARG CA . 4.700 7.200 18.819 17.810 19.749 12.549 15 15 [-*************+] 1
23 1 1 GLY CA 1 3 THR CA . 4.700 7.200 5.720 5.455 6.031 . 0 0 "[ . 1 .]" 1
24 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 5.295 5.071 5.690 . 0 0 "[ . 1 .]" 1
25 1 3 THR CA 1 5 GLN CA . 4.700 7.200 5.545 5.431 5.659 . 0 0 "[ . 1 .]" 1
26 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 6.272 6.188 6.354 . 0 0 "[ . 1 .]" 1
27 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.354 5.127 5.516 . 0 0 "[ . 1 .]" 1
28 1 6 CYS CA 1 8 THR CA . 4.700 7.200 5.898 5.530 6.180 . 0 0 "[ . 1 .]" 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 229
_Distance_constraint_stats_list.Viol_count 199
_Distance_constraint_stats_list.Viol_total 1492.803
_Distance_constraint_stats_list.Viol_max 3.159
_Distance_constraint_stats_list.Viol_rms 0.2379
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0290
_Distance_constraint_stats_list.Viol_average_violations_only 0.5001
_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 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 2 ILE 45.134 2.742 1 15 [+*************-]
1 3 THR 1.729 0.178 12 0 "[ . 1 .]"
1 4 GLU 48.975 3.159 8 15 [*******+*******]
1 5 GLN 1.982 0.262 7 0 "[ . 1 .]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 .]"
2 2 VAL 0.252 0.164 1 0 "[ . 1 .]"
2 3 ASN 0.562 0.170 1 0 "[ . 1 .]"
2 4 GLN 0.311 0.170 1 0 "[ . 1 .]"
2 5 HIS 0.025 0.022 5 0 "[ . 1 .]"
2 6 LEU 0.002 0.002 14 0 "[ . 1 .]"
2 7 CYS 0.101 0.072 9 0 "[ . 1 .]"
2 8 GLY 0.099 0.072 9 0 "[ . 1 .]"
2 9 SER 0.000 0.000 . 0 "[ . 1 .]"
2 10 ASP 1.314 0.099 9 0 "[ . 1 .]"
2 11 LEU 3.674 0.487 10 0 "[ . 1 .]"
2 12 VAL 0.796 0.208 1 0 "[ . 1 .]"
2 13 GLU 0.087 0.035 6 0 "[ . 1 .]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 15 LEU 42.488 3.159 8 15 [-******+*******]
2 16 TYR 41.064 2.742 1 15 [+*************-]
2 17 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 18 VAL 3.305 0.204 7 0 "[ . 1 .]"
2 19 CYS 4.440 0.204 7 0 "[ . 1 .]"
2 20 GLY 1.135 0.147 3 0 "[ . 1 .]"
2 21 GLU 0.105 0.034 11 0 "[ . 1 .]"
2 22 ARG 0.105 0.034 11 0 "[ . 1 .]"
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 2 1 PHE HA 2 1 PHE QD 3.000 . 5.400 2.672 1.905 3.674 . 0 0 "[ . 1 .]" 2
2 2 2 VAL HA 2 2 VAL QG 2.700 . 4.400 2.108 1.942 2.320 . 0 0 "[ . 1 .]" 2
3 2 2 VAL H 2 2 VAL QG 2.700 . 4.400 2.367 1.850 3.079 . 0 0 "[ . 1 .]" 2
4 2 3 ASN H 2 3 ASN HB3 2.700 . 4.400 3.702 3.357 4.120 . 0 0 "[ . 1 .]" 2
5 2 3 ASN H 2 3 ASN HB2 2.700 . 4.400 2.953 2.373 3.806 . 0 0 "[ . 1 .]" 2
6 2 2 VAL QG 2 3 ASN H 3.000 . 4.400 2.739 1.791 3.636 . 0 0 "[ . 1 .]" 2
7 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.371 2.194 2.864 0.164 1 0 "[ . 1 .]" 2
8 2 3 ASN HB3 2 4 GLN H 3.000 . 4.400 3.656 2.651 4.250 . 0 0 "[ . 1 .]" 2
9 2 3 ASN HB2 2 4 GLN H 3.000 . 4.400 4.199 3.579 4.570 0.170 1 0 "[ . 1 .]" 2
10 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.272 2.199 2.751 0.051 14 0 "[ . 1 .]" 2
11 2 4 GLN HB3 2 4 GLN QE 3.000 . 7.000 4.118 3.585 4.388 . 0 0 "[ . 1 .]" 2
12 2 4 GLN HB2 2 4 GLN QE 3.000 . 7.000 3.925 3.390 4.395 . 0 0 "[ . 1 .]" 2
13 2 4 GLN HA 2 4 GLN QG 2.700 . 6.000 2.825 2.683 3.088 . 0 0 "[ . 1 .]" 2
14 2 4 GLN H 2 4 GLN HB3 2.700 . 4.400 2.615 2.385 2.992 . 0 0 "[ . 1 .]" 2
15 2 4 GLN H 2 4 GLN HB2 2.700 . 4.400 3.187 2.390 3.643 . 0 0 "[ . 1 .]" 2
16 2 4 GLN H 2 4 GLN QG 2.700 . 4.400 4.003 3.822 4.149 . 0 0 "[ . 1 .]" 2
17 2 5 HIS H 2 5 HIS HB3 2.700 . 3.700 3.616 3.465 3.722 0.022 5 0 "[ . 1 .]" 2
18 2 5 HIS H 2 5 HIS HB2 2.700 . 3.400 2.612 2.137 3.034 . 0 0 "[ . 1 .]" 2
19 2 5 HIS HB3 2 5 HIS HD2 3.000 . 6.000 3.236 2.809 3.983 . 0 0 "[ . 1 .]" 2
20 2 5 HIS HB2 2 5 HIS HD2 3.000 . 6.000 3.806 2.978 3.988 . 0 0 "[ . 1 .]" 2
21 2 4 GLN H 2 5 HIS H 3.000 . 5.000 4.249 3.629 4.512 . 0 0 "[ . 1 .]" 2
22 2 4 GLN HB3 2 5 HIS H 3.000 . 6.000 4.339 3.763 4.519 . 0 0 "[ . 1 .]" 2
23 2 4 GLN HB2 2 5 HIS H 3.000 . 6.000 4.230 3.713 4.649 . 0 0 "[ . 1 .]" 2
24 2 4 GLN QG 2 5 HIS H 2.700 . 6.000 3.149 2.381 4.367 . 0 0 "[ . 1 .]" 2
25 2 5 HIS H 2 6 LEU H 3.000 . 5.000 4.590 4.417 4.675 . 0 0 "[ . 1 .]" 2
26 2 5 HIS HA 2 6 LEU H 3.000 . 3.400 2.293 2.192 2.464 . 0 0 "[ . 1 .]" 2
27 2 5 HIS HB3 2 6 LEU H 3.000 . 6.000 3.142 2.931 3.668 . 0 0 "[ . 1 .]" 2
28 2 5 HIS HB2 2 6 LEU H 3.000 . 6.000 3.901 3.113 4.326 . 0 0 "[ . 1 .]" 2
29 2 6 LEU HA 2 10 ASP HB3 3.000 . 6.000 3.025 2.945 3.493 . 0 0 "[ . 1 .]" 2
30 2 6 LEU HA 2 10 ASP HB2 3.000 . 6.000 3.293 2.981 3.772 . 0 0 "[ . 1 .]" 2
31 2 6 LEU HA 2 6 LEU MD1 2.700 . 4.400 3.547 3.502 3.581 . 0 0 "[ . 1 .]" 2
32 2 6 LEU HA 2 6 LEU MD2 2.700 . 4.400 1.705 1.652 1.727 . 0 0 "[ . 1 .]" 2
33 2 6 LEU HA 2 6 LEU HG 2.700 . 6.000 3.131 3.081 3.173 . 0 0 "[ . 1 .]" 2
34 2 6 LEU H 2 6 LEU HB3 2.700 . 4.400 3.536 3.479 3.627 . 0 0 "[ . 1 .]" 2
35 2 6 LEU H 2 6 LEU HB2 2.700 . 4.400 2.527 2.353 2.718 . 0 0 "[ . 1 .]" 2
36 2 6 LEU H 2 6 LEU MD2 2.700 . 6.000 3.938 3.857 4.020 . 0 0 "[ . 1 .]" 2
37 2 6 LEU H 2 6 LEU HG 2.700 . 6.000 4.057 3.766 4.259 . 0 0 "[ . 1 .]" 2
38 2 6 LEU HA 2 11 LEU QD 3.000 . 5.000 3.792 3.713 3.959 . 0 0 "[ . 1 .]" 2
39 2 6 LEU HB3 2 11 LEU QD 3.000 . 6.000 1.884 1.830 1.952 . 0 0 "[ . 1 .]" 2
40 2 6 LEU HB2 2 11 LEU QD 3.000 . 6.000 3.269 3.221 3.351 . 0 0 "[ . 1 .]" 2
41 2 7 CYS H 2 7 CYS HB3 2.700 . 4.400 3.799 3.172 4.020 . 0 0 "[ . 1 .]" 2
42 2 7 CYS H 2 7 CYS HB2 2.700 . 4.400 3.113 2.908 3.547 . 0 0 "[ . 1 .]" 2
43 2 6 LEU HB3 2 7 CYS H 2.700 . 6.000 3.335 3.210 3.414 . 0 0 "[ . 1 .]" 2
44 2 6 LEU HB2 2 7 CYS H 2.700 . 6.000 4.382 4.320 4.416 . 0 0 "[ . 1 .]" 2
45 2 6 LEU HG 2 7 CYS H 3.000 . 5.000 4.933 4.870 5.002 0.002 14 0 "[ . 1 .]" 2
46 2 6 LEU MD1 2 7 CYS H 3.000 . 5.000 4.153 4.099 4.188 . 0 0 "[ . 1 .]" 2
47 2 6 LEU MD2 2 7 CYS H 3.000 . 5.000 2.425 2.336 2.538 . 0 0 "[ . 1 .]" 2
48 2 7 CYS HA 2 11 LEU QD 3.000 . 5.000 3.070 2.871 3.230 . 0 0 "[ . 1 .]" 2
49 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.175 2.143 2.230 . 0 0 "[ . 1 .]" 2
50 2 7 CYS H 2 10 ASP HB3 3.000 . 5.000 3.019 2.686 3.388 . 0 0 "[ . 1 .]" 2
51 2 7 CYS H 2 10 ASP HB2 3.000 . 5.000 2.123 1.920 2.525 . 0 0 "[ . 1 .]" 2
52 2 7 CYS HB3 2 8 GLY H 3.000 . 4.400 3.533 3.036 4.295 . 0 0 "[ . 1 .]" 2
53 2 7 CYS HB2 2 8 GLY H 3.000 . 4.400 4.232 3.923 4.472 0.072 9 0 "[ . 1 .]" 2
54 2 6 LEU MD1 2 8 GLY H 3.000 . 8.000 5.860 5.491 6.213 . 0 0 "[ . 1 .]" 2
55 2 6 LEU MD2 2 8 GLY H 3.000 . 8.000 5.514 5.249 5.760 . 0 0 "[ . 1 .]" 2
56 2 8 GLY H 2 8 GLY QA 2.700 . 2.700 2.232 2.229 2.236 . 0 0 "[ . 1 .]" 2
57 2 9 SER H 2 9 SER QB 2.700 . 4.400 2.365 2.094 2.894 . 0 0 "[ . 1 .]" 2
58 2 9 SER H 2 12 VAL MG1 3.000 . 8.000 5.284 4.794 5.850 . 0 0 "[ . 1 .]" 2
59 2 9 SER H 2 12 VAL MG2 3.000 . 8.000 4.252 3.992 4.517 . 0 0 "[ . 1 .]" 2
60 2 8 GLY QA 2 9 SER H 2.700 . 3.700 2.145 2.127 2.177 . 0 0 "[ . 1 .]" 2
61 2 10 ASP H 2 13 GLU HB3 3.000 . 6.000 5.504 5.290 6.020 0.020 7 0 "[ . 1 .]" 2
62 2 10 ASP H 2 13 GLU HB2 3.000 . 6.000 5.025 4.664 5.498 . 0 0 "[ . 1 .]" 2
63 2 10 ASP H 2 11 LEU H 3.000 . 3.400 2.565 2.399 2.772 . 0 0 "[ . 1 .]" 2
64 2 9 SER H 2 10 ASP H 3.000 . 3.400 3.099 3.052 3.141 . 0 0 "[ . 1 .]" 2
65 2 8 GLY QA 2 10 ASP H 3.000 . 4.400 3.957 3.863 4.043 . 0 0 "[ . 1 .]" 2
66 2 10 ASP HA 2 13 GLU HB3 3.000 . 4.400 2.761 2.533 3.263 . 0 0 "[ . 1 .]" 2
67 2 10 ASP HA 2 13 GLU HB2 3.000 . 4.400 2.499 2.033 3.024 . 0 0 "[ . 1 .]" 2
68 2 10 ASP H 2 10 ASP HB3 2.700 . 3.500 3.586 3.555 3.599 0.099 9 0 "[ . 1 .]" 2
69 2 10 ASP H 2 10 ASP HB2 2.700 . 3.400 2.438 2.258 2.688 . 0 0 "[ . 1 .]" 2
70 2 11 LEU HA 2 11 LEU HG 2.700 . 6.000 3.417 3.384 3.451 . 0 0 "[ . 1 .]" 2
71 2 11 LEU H 2 11 LEU HB3 2.700 . 4.400 2.571 2.391 2.690 . 0 0 "[ . 1 .]" 2
72 2 11 LEU H 2 11 LEU HB2 2.700 . 4.400 2.463 2.331 2.617 . 0 0 "[ . 1 .]" 2
73 2 11 LEU H 2 11 LEU QD 2.700 . 6.000 3.599 3.520 3.662 . 0 0 "[ . 1 .]" 2
74 2 10 ASP HA 2 11 LEU H 3.000 . 5.000 3.489 3.436 3.534 . 0 0 "[ . 1 .]" 2
75 2 9 SER HA 2 11 LEU H 3.000 . 4.400 4.192 3.974 4.329 . 0 0 "[ . 1 .]" 2
76 2 10 ASP HB3 2 11 LEU H 2.700 . 5.000 3.782 3.708 4.136 . 0 0 "[ . 1 .]" 2
77 2 10 ASP HB2 2 11 LEU H 2.700 . 5.000 2.842 2.625 3.037 . 0 0 "[ . 1 .]" 2
78 2 11 LEU HA 2 14 ALA MB 3.000 . 4.400 3.538 3.445 3.586 . 0 0 "[ . 1 .]" 2
79 2 11 LEU HA 2 15 LEU HB3 2.700 . 7.000 6.975 6.681 7.094 0.094 12 0 "[ . 1 .]" 2
80 2 11 LEU HA 2 15 LEU HB2 2.700 . 7.000 5.645 5.377 5.802 . 0 0 "[ . 1 .]" 2
81 2 11 LEU HB3 2 15 LEU QD 3.000 . 8.000 4.544 4.181 5.000 . 0 0 "[ . 1 .]" 2
82 2 11 LEU HB2 2 15 LEU QD 3.000 . 8.000 5.098 4.715 5.492 . 0 0 "[ . 1 .]" 2
83 2 11 LEU HG 2 15 LEU QD 3.000 . 4.400 2.898 2.506 3.395 . 0 0 "[ . 1 .]" 2
84 2 11 LEU HB3 2 12 VAL HA 3.000 . 6.000 4.307 4.153 4.515 . 0 0 "[ . 1 .]" 2
85 2 11 LEU HB2 2 12 VAL HA 3.000 . 6.000 5.632 5.591 5.674 . 0 0 "[ . 1 .]" 2
86 2 12 VAL HA 2 15 LEU QD 2.700 . 4.400 2.995 2.239 3.380 . 0 0 "[ . 1 .]" 2
87 2 6 LEU MD1 2 12 VAL HB 3.000 . 8.000 6.507 6.359 6.559 . 0 0 "[ . 1 .]" 2
88 2 6 LEU MD2 2 12 VAL HB 3.000 . 8.000 6.462 6.221 6.641 . 0 0 "[ . 1 .]" 2
89 2 12 VAL H 2 15 LEU HG 3.000 . 5.000 5.020 4.899 5.095 0.095 10 0 "[ . 1 .]" 2
90 2 12 VAL HA 2 12 VAL MG1 2.700 . 3.700 2.196 2.092 2.314 . 0 0 "[ . 1 .]" 2
91 2 12 VAL HA 2 12 VAL MG2 2.700 . 3.700 3.178 3.165 3.184 . 0 0 "[ . 1 .]" 2
92 2 12 VAL H 2 12 VAL HB 2.700 . 4.400 3.606 3.592 3.621 . 0 0 "[ . 1 .]" 2
93 2 12 VAL H 2 12 VAL MG1 2.700 . 4.400 2.533 2.300 2.701 . 0 0 "[ . 1 .]" 2
94 2 12 VAL H 2 12 VAL MG2 2.700 . 4.400 1.830 1.792 1.908 . 0 0 "[ . 1 .]" 2
95 2 11 LEU HB3 2 12 VAL H 3.000 . 5.000 2.450 2.227 2.690 . 0 0 "[ . 1 .]" 2
96 2 11 LEU HB2 2 12 VAL H 3.000 . 5.000 3.782 3.614 3.979 . 0 0 "[ . 1 .]" 2
97 2 13 GLU H 2 13 GLU HB3 2.700 . 3.700 2.754 2.584 3.158 . 0 0 "[ . 1 .]" 2
98 2 13 GLU H 2 13 GLU HB2 2.700 . 3.700 2.391 2.108 2.532 . 0 0 "[ . 1 .]" 2
99 2 13 GLU H 2 13 GLU QG 2.700 . 4.400 3.935 3.602 4.036 . 0 0 "[ . 1 .]" 2
100 2 12 VAL MG2 2 13 GLU HA 3.000 . 6.000 3.438 3.242 3.607 . 0 0 "[ . 1 .]" 2
101 2 13 GLU HA 2 16 TYR HB3 2.700 . 3.700 3.595 3.415 3.735 0.035 6 0 "[ . 1 .]" 2
102 2 13 GLU HA 2 16 TYR HB2 2.700 . 3.700 2.258 2.079 2.445 . 0 0 "[ . 1 .]" 2
103 2 12 VAL H 2 13 GLU H 3.000 . 3.400 2.524 2.400 2.658 . 0 0 "[ . 1 .]" 2
104 2 12 VAL MG1 2 13 GLU H 2.700 . 6.000 4.074 3.982 4.162 . 0 0 "[ . 1 .]" 2
105 2 12 VAL MG2 2 13 GLU H 2.700 . 3.700 2.026 1.825 2.196 . 0 0 "[ . 1 .]" 2
106 2 13 GLU H 2 14 ALA H 3.000 . 5.000 2.895 2.803 3.020 . 0 0 "[ . 1 .]" 2
107 2 14 ALA H 2 15 LEU HG 3.000 . 5.000 4.581 4.341 4.823 . 0 0 "[ . 1 .]" 2
108 2 14 ALA HA 2 17 LEU HB3 3.000 . 6.000 4.935 4.550 5.049 . 0 0 "[ . 1 .]" 2
109 2 14 ALA HA 2 17 LEU HB2 3.000 . 6.000 5.154 3.865 5.589 . 0 0 "[ . 1 .]" 2
110 2 14 ALA HA 2 17 LEU MD1 3.000 . 6.000 2.882 2.041 3.607 . 0 0 "[ . 1 .]" 2
111 2 14 ALA HA 2 17 LEU MD2 3.000 . 6.000 2.328 1.914 3.987 . 0 0 "[ . 1 .]" 2
112 2 11 LEU QD 2 14 ALA MB 3.000 . 5.400 3.254 3.092 3.423 . 0 0 "[ . 1 .]" 2
113 2 14 ALA H 2 14 ALA MB 2.700 . 3.700 2.228 2.104 2.256 . 0 0 "[ . 1 .]" 2
114 2 15 LEU HA 2 15 LEU QD 2.700 . 4.400 1.827 1.760 2.016 . 0 0 "[ . 1 .]" 2
115 2 15 LEU HA 2 15 LEU HG 2.700 . 6.000 3.228 3.053 3.373 . 0 0 "[ . 1 .]" 2
116 2 15 LEU HB3 2 15 LEU QD 2.700 . 5.400 2.042 1.926 2.147 . 0 0 "[ . 1 .]" 2
117 2 15 LEU HB2 2 15 LEU QD 2.700 . 5.400 2.378 2.192 2.540 . 0 0 "[ . 1 .]" 2
118 2 15 LEU H 2 15 LEU HB3 2.700 . 4.400 3.616 3.583 3.642 . 0 0 "[ . 1 .]" 2
119 2 15 LEU H 2 15 LEU HB2 2.700 . 4.400 2.489 2.354 2.586 . 0 0 "[ . 1 .]" 2
120 2 15 LEU H 2 15 LEU HG 2.700 . 4.400 2.327 2.054 2.675 . 0 0 "[ . 1 .]" 2
121 2 11 LEU QD 2 15 LEU HG 3.000 . 4.400 2.344 1.869 2.572 . 0 0 "[ . 1 .]" 2
122 2 15 LEU HA 2 18 VAL MG1 3.000 . 5.000 3.245 2.861 3.511 . 0 0 "[ . 1 .]" 2
123 2 15 LEU HA 2 18 VAL MG2 3.000 . 4.400 1.719 1.660 1.765 . 0 0 "[ . 1 .]" 2
124 2 14 ALA HA 2 15 LEU H 3.000 . 5.000 3.552 3.520 3.577 . 0 0 "[ . 1 .]" 2
125 2 15 LEU H 2 18 VAL MG1 3.000 . 6.000 4.830 4.655 4.927 . 0 0 "[ . 1 .]" 2
126 2 15 LEU H 2 18 VAL MG2 3.000 . 6.000 3.862 3.579 4.050 . 0 0 "[ . 1 .]" 2
127 2 15 LEU H 2 17 LEU MD1 3.000 . 7.000 5.103 4.868 5.402 . 0 0 "[ . 1 .]" 2
128 2 15 LEU H 2 17 LEU MD2 3.000 . 6.000 4.895 4.810 4.973 . 0 0 "[ . 1 .]" 2
129 2 14 ALA H 2 15 LEU H 3.000 . 5.000 2.743 2.527 2.898 . 0 0 "[ . 1 .]" 2
130 2 12 VAL HA 2 15 LEU H 3.000 . 3.400 3.307 3.023 3.448 0.048 2 0 "[ . 1 .]" 2
131 2 12 VAL MG2 2 15 LEU H 3.000 . 6.400 5.052 4.840 5.219 . 0 0 "[ . 1 .]" 2
132 2 13 GLU HA 2 15 LEU H 3.000 . 5.000 4.666 4.126 4.871 . 0 0 "[ . 1 .]" 2
133 2 16 TYR H 2 17 LEU MD1 2.700 . 6.000 4.960 4.869 5.020 . 0 0 "[ . 1 .]" 2
134 2 16 TYR H 2 17 LEU MD2 2.700 . 5.700 4.252 3.596 4.493 . 0 0 "[ . 1 .]" 2
135 2 15 LEU HG 2 16 TYR H 3.000 . 5.000 4.400 4.192 4.734 . 0 0 "[ . 1 .]" 2
136 2 15 LEU HA 2 16 TYR H 3.000 . 5.000 3.496 3.390 3.553 . 0 0 "[ . 1 .]" 2
137 2 13 GLU HA 2 16 TYR QE 3.000 . 7.000 4.838 4.421 5.278 . 0 0 "[ . 1 .]" 2
138 2 12 VAL MG1 2 16 TYR QE 2.500 . 8.000 3.707 3.318 4.218 . 0 0 "[ . 1 .]" 2
139 2 12 VAL MG2 2 16 TYR QE 2.500 . 8.000 3.029 2.720 3.424 . 0 0 "[ . 1 .]" 2
140 2 13 GLU HA 2 16 TYR QD 3.000 . 5.400 2.666 2.137 3.228 . 0 0 "[ . 1 .]" 2
141 2 16 TYR HA 2 16 TYR QD 2.700 . 4.700 2.501 1.949 2.812 . 0 0 "[ . 1 .]" 2
142 2 16 TYR QD 2 17 LEU HB3 3.000 . 8.000 6.207 5.948 6.988 . 0 0 "[ . 1 .]" 2
143 2 16 TYR QD 2 17 LEU HB2 3.000 . 8.000 6.990 6.862 7.092 . 0 0 "[ . 1 .]" 2
144 2 12 VAL MG1 2 16 TYR QD 3.000 . 6.400 4.093 3.763 4.579 . 0 0 "[ . 1 .]" 2
145 2 12 VAL MG2 2 16 TYR QD 3.000 . 6.400 2.965 2.759 3.195 . 0 0 "[ . 1 .]" 2
146 2 16 TYR H 2 17 LEU H 3.000 . 3.400 2.892 2.524 3.114 . 0 0 "[ . 1 .]" 2
147 1 2 ILE MD 2 16 TYR H 3.000 . 7.000 7.569 6.781 8.256 1.256 1 9 "[+ * ** ** **-]" 2
148 2 15 LEU H 2 16 TYR H 3.000 . 5.000 2.589 2.432 2.709 . 0 0 "[ . 1 .]" 2
149 2 16 TYR H 2 16 TYR HB3 2.700 . 3.700 3.387 3.318 3.450 . 0 0 "[ . 1 .]" 2
150 2 16 TYR H 2 16 TYR HB2 2.700 . 3.700 2.098 2.079 2.125 . 0 0 "[ . 1 .]" 2
151 2 17 LEU HB3 2 17 LEU MD1 2.700 . 5.400 2.944 2.202 3.127 . 0 0 "[ . 1 .]" 2
152 2 17 LEU HB2 2 17 LEU MD1 2.700 . 5.400 2.147 1.952 2.455 . 0 0 "[ . 1 .]" 2
153 2 17 LEU HB3 2 17 LEU MD2 2.700 . 5.400 2.119 1.945 2.479 . 0 0 "[ . 1 .]" 2
154 2 17 LEU HB2 2 17 LEU MD2 2.700 . 5.400 2.836 2.654 3.194 . 0 0 "[ . 1 .]" 2
155 2 17 LEU H 2 17 LEU HB3 2.700 . 4.400 2.917 2.705 3.675 . 0 0 "[ . 1 .]" 2
156 2 17 LEU H 2 17 LEU HB2 2.700 . 4.400 3.534 2.919 3.650 . 0 0 "[ . 1 .]" 2
157 2 17 LEU H 2 17 LEU MD1 2.700 . 6.000 3.540 3.459 3.632 . 0 0 "[ . 1 .]" 2
158 2 17 LEU H 2 17 LEU MD2 2.700 . 6.000 2.670 2.446 3.014 . 0 0 "[ . 1 .]" 2
159 2 17 LEU H 2 17 LEU HG 2.700 . 4.400 1.822 1.781 1.904 . 0 0 "[ . 1 .]" 2
160 2 16 TYR QD 2 17 LEU H 3.000 . 7.000 4.407 4.243 4.833 . 0 0 "[ . 1 .]" 2
161 2 16 TYR HB3 2 17 LEU H 3.000 . 4.400 2.669 2.340 3.613 . 0 0 "[ . 1 .]" 2
162 2 16 TYR HB2 2 17 LEU H 3.000 . 4.400 2.850 2.595 3.446 . 0 0 "[ . 1 .]" 2
163 2 13 GLU QG 2 17 LEU H 3.000 . 6.400 4.417 3.964 5.138 . 0 0 "[ . 1 .]" 2
164 2 15 LEU QD 2 17 LEU H 3.000 . 8.500 5.532 4.589 5.932 . 0 0 "[ . 1 .]" 2
165 2 14 ALA MB 2 17 LEU H 3.000 . 6.000 4.961 4.504 5.103 . 0 0 "[ . 1 .]" 2
166 2 17 LEU H 2 18 VAL H 3.000 . 3.400 2.776 2.280 2.998 . 0 0 "[ . 1 .]" 2
167 2 17 LEU HA 2 18 VAL H 3.000 . 5.000 3.561 3.487 3.595 . 0 0 "[ . 1 .]" 2
168 2 17 LEU HB3 2 18 VAL H 3.000 . 4.400 4.129 3.940 4.323 . 0 0 "[ . 1 .]" 2
169 2 17 LEU HB2 2 18 VAL H 3.000 . 4.400 3.482 2.566 3.878 . 0 0 "[ . 1 .]" 2
170 2 17 LEU HG 2 18 VAL H 3.000 . 5.000 2.418 2.037 3.405 . 0 0 "[ . 1 .]" 2
171 2 15 LEU QD 2 18 VAL HB 3.000 . 6.000 4.463 4.110 4.721 . 0 0 "[ . 1 .]" 2
172 2 16 TYR HA 2 18 VAL H 3.000 . 5.000 4.454 3.965 4.859 . 0 0 "[ . 1 .]" 2
173 2 15 LEU HA 2 18 VAL H 3.000 . 5.000 3.524 2.912 3.898 . 0 0 "[ . 1 .]" 2
174 2 17 LEU MD1 2 18 VAL H 3.000 . 6.000 2.730 2.142 4.312 . 0 0 "[ . 1 .]" 2
175 2 17 LEU MD2 2 18 VAL H 3.000 . 6.000 3.980 3.759 4.177 . 0 0 "[ . 1 .]" 2
176 2 18 VAL HA 2 18 VAL MG1 2.700 . 4.400 2.283 2.203 2.433 . 0 0 "[ . 1 .]" 2
177 2 18 VAL HA 2 18 VAL MG2 2.700 . 4.400 3.182 3.122 3.199 . 0 0 "[ . 1 .]" 2
178 2 18 VAL H 2 18 VAL HB 2.700 . 3.700 3.660 3.620 3.695 . 0 0 "[ . 1 .]" 2
179 2 18 VAL H 2 18 VAL MG1 2.700 . 4.400 2.356 2.083 2.505 . 0 0 "[ . 1 .]" 2
180 2 18 VAL H 2 18 VAL MG2 2.700 . 3.700 1.856 1.761 1.972 . 0 0 "[ . 1 .]" 2
181 2 19 CYS H 2 19 CYS HB3 2.700 . 3.600 3.509 3.463 3.569 . 0 0 "[ . 1 .]" 2
182 2 19 CYS H 2 19 CYS HB2 2.700 . 3.400 2.240 2.139 2.524 . 0 0 "[ . 1 .]" 2
183 2 18 VAL MG1 2 19 CYS HA 3.000 . 6.300 5.357 5.295 5.419 . 0 0 "[ . 1 .]" 2
184 2 18 VAL MG2 2 19 CYS HA 3.000 . 6.000 3.480 3.130 4.203 . 0 0 "[ . 1 .]" 2
185 2 18 VAL H 2 19 CYS H 3.000 . 3.400 2.749 2.237 3.424 0.024 9 0 "[ . 1 .]" 2
186 2 19 CYS H 2 20 GLY QA 3.000 . 6.000 4.446 4.040 4.528 . 0 0 "[ . 1 .]" 2
187 2 15 LEU HA 2 19 CYS H 3.000 . 5.000 3.692 3.289 4.116 . 0 0 "[ . 1 .]" 2
188 2 18 VAL HA 2 19 CYS H 3.000 . 3.400 3.544 3.496 3.604 0.204 7 0 "[ . 1 .]" 2
189 2 18 VAL HB 2 19 CYS H 3.000 . 3.400 3.301 2.581 3.552 0.152 14 0 "[ . 1 .]" 2
190 2 18 VAL MG1 2 19 CYS H 3.000 . 4.400 3.770 3.707 3.880 . 0 0 "[ . 1 .]" 2
191 2 18 VAL MG2 2 19 CYS H 3.000 . 4.400 1.748 1.649 1.853 . 0 0 "[ . 1 .]" 2
192 2 15 LEU QD 2 19 CYS H 3.000 . 6.000 4.483 4.246 4.598 . 0 0 "[ . 1 .]" 2
193 2 20 GLY H 2 21 GLU H 3.000 . 5.000 4.607 4.439 4.659 . 0 0 "[ . 1 .]" 2
194 2 19 CYS H 2 20 GLY H 2.700 . 2.700 2.706 2.191 2.847 0.147 3 0 "[ . 1 .]" 2
195 2 20 GLY H 2 20 GLY QA 2.700 . 2.700 2.310 2.268 2.440 . 0 0 "[ . 1 .]" 2
196 2 21 GLU H 2 21 GLU HB3 2.700 . 4.400 2.812 2.225 3.525 . 0 0 "[ . 1 .]" 2
197 2 21 GLU H 2 21 GLU HB2 2.700 . 4.400 2.647 2.106 3.647 . 0 0 "[ . 1 .]" 2
198 2 21 GLU H 2 21 GLU QG 2.700 . 6.000 3.528 2.642 4.106 . 0 0 "[ . 1 .]" 2
199 2 20 GLY QA 2 21 GLU H 2.700 . 3.700 2.279 2.220 2.335 . 0 0 "[ . 1 .]" 2
200 2 21 GLU H 2 22 ARG H 3.000 . 3.400 3.014 2.595 3.434 0.034 11 0 "[ . 1 .]" 2
201 2 20 GLY QA 2 22 ARG H 3.000 . 6.000 3.274 2.945 3.579 . 0 0 "[ . 1 .]" 2
202 2 21 GLU QG 2 22 ARG H 3.000 . 6.000 3.978 2.310 4.610 . 0 0 "[ . 1 .]" 2
203 2 22 ARG HA 2 22 ARG QD 2.700 . 6.000 3.826 3.095 4.523 . 0 0 "[ . 1 .]" 2
204 2 22 ARG HA 2 22 ARG QG 2.700 . 4.400 2.261 1.944 3.295 . 0 0 "[ . 1 .]" 2
205 2 22 ARG H 2 22 ARG QB 2.700 . 3.700 2.405 2.097 2.953 . 0 0 "[ . 1 .]" 2
206 2 22 ARG H 2 22 ARG QG 2.700 . 4.400 2.985 1.924 3.981 . 0 0 "[ . 1 .]" 2
207 1 1 GLY QA 1 2 ILE MD 3.000 . 6.500 5.576 5.398 5.964 . 0 0 "[ . 1 .]" 2
208 1 1 GLY QA 1 2 ILE H 2.700 . 3.700 2.332 1.839 2.842 . 0 0 "[ . 1 .]" 2
209 1 2 ILE MD 2 15 LEU QD 3.000 . 6.400 2.563 1.982 2.898 . 0 0 "[ . 1 .]" 2
210 1 2 ILE MD 2 12 VAL MG1 3.000 . 8.000 6.032 5.220 7.077 . 0 0 "[ . 1 .]" 2
211 1 2 ILE MD 2 12 VAL MG2 3.000 . 8.000 7.185 6.566 8.208 0.208 1 0 "[ . 1 .]" 2
212 1 2 ILE MD 2 16 TYR HA 3.000 . 7.000 9.149 8.254 9.742 2.742 1 15 [+*****-********] 2
213 1 2 ILE MD 1 4 GLU QB 3.000 . 7.000 7.071 6.395 7.591 0.591 8 1 "[ . + 1 .]" 2
214 1 2 ILE H 1 2 ILE MD 3.000 . 5.400 4.390 4.265 4.467 . 0 0 "[ . 1 .]" 2
215 1 2 ILE H 1 3 THR H 3.000 . 5.000 2.278 2.076 2.604 . 0 0 "[ . 1 .]" 2
216 1 3 THR H 1 4 GLU H 3.000 . 5.000 2.590 2.391 2.850 . 0 0 "[ . 1 .]" 2
217 1 2 ILE MD 1 3 THR H 3.000 . 7.000 4.560 4.045 4.962 . 0 0 "[ . 1 .]" 2
218 1 2 ILE HA 1 3 THR H 3.000 . 3.400 3.513 3.364 3.578 0.178 12 0 "[ . 1 .]" 2
219 1 4 GLU QB 2 11 LEU QD 3.000 . 6.000 6.201 5.754 6.487 0.487 10 0 "[ . 1 .]" 2
220 1 4 GLU QB 2 15 LEU QD 3.000 . 6.000 8.768 8.388 9.159 3.159 8 15 [-******+*******] 2
221 1 4 GLU H 1 4 GLU QB 2.700 . 3.400 2.339 2.142 2.429 . 0 0 "[ . 1 .]" 2
222 1 5 GLN HA 1 5 GLN QG 2.700 . 3.700 2.160 1.988 2.479 . 0 0 "[ . 1 .]" 2
223 1 5 GLN H 1 5 GLN QG 2.700 . 4.400 4.293 4.246 4.432 0.032 4 0 "[ . 1 .]" 2
224 1 4 GLU HA 1 5 GLN H 2.700 . 2.700 2.825 2.627 2.962 0.262 7 0 "[ . 1 .]" 2
225 1 5 GLN H 1 6 CYS HA 3.000 . 6.000 4.495 4.392 4.622 . 0 0 "[ . 1 .]" 2
226 1 4 GLU QB 1 5 GLN H 3.000 . 5.000 3.889 3.783 4.006 . 0 0 "[ . 1 .]" 2
227 1 5 GLN HA 1 6 CYS QB 3.000 . 6.000 5.387 5.313 5.468 . 0 0 "[ . 1 .]" 2
228 1 5 GLN QG 1 6 CYS H 3.000 . 6.000 4.081 3.618 4.431 . 0 0 "[ . 1 .]" 2
229 1 6 CYS H 1 6 CYS QB 2.700 . 5.000 2.223 2.082 2.342 . 0 0 "[ . 1 .]" 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 25
_Distance_constraint_stats_list.Viol_count 222
_Distance_constraint_stats_list.Viol_total 4609.179
_Distance_constraint_stats_list.Viol_max 18.915
_Distance_constraint_stats_list.Viol_rms 3.3648
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8194
_Distance_constraint_stats_list.Viol_average_violations_only 1.3841
_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 GLY 258.131 18.915 3 15 [**+*******-****]
2 7 CYS 2.541 0.295 10 0 "[ . 1 .]"
2 8 GLY 12.965 0.600 4 5 "[* +. - ** .]"
2 9 SER 1.300 0.299 12 0 "[ . 1 .]"
2 10 ASP 3.762 0.295 10 0 "[ . 1 .]"
2 11 LEU 11.547 0.600 4 5 "[* +. - ** .]"
2 12 VAL 16.412 0.798 14 13 "[ *-*** ******+*]"
2 13 GLU 1.812 0.299 12 0 "[ . 1 .]"
2 14 ALA 2.113 0.204 9 0 "[ . 1 .]"
2 15 LEU 8.997 0.812 10 7 "[ * *. * +* *-.]"
2 16 TYR 20.278 0.798 14 13 "[ ***** ******+-]"
2 17 LEU 0.954 0.237 9 0 "[ . 1 .]"
2 18 VAL 0.893 0.204 9 0 "[ . 1 .]"
2 19 CYS 8.229 0.812 10 7 "[ * *. * +* *-.]"
2 20 GLY 264.625 18.915 3 15 [**+***********-]
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 2 7 CYS O 2 10 ASP H . 2.300 2.600 2.224 2.005 2.577 0.295 10 0 "[ . 1 .]" 3
2 2 7 CYS O 2 10 ASP N . 2.700 3.300 2.797 2.511 3.175 0.189 10 0 "[ . 1 .]" 3
3 2 8 GLY O 2 11 LEU H . 2.300 2.600 1.844 1.700 1.971 0.600 4 5 "[* +. - ** .]" 3
4 2 8 GLY O 2 11 LEU N . 2.700 3.300 2.438 2.403 2.519 0.297 4 0 "[ . 1 .]" 3
5 2 9 SER O 2 12 VAL H . 2.300 2.600 2.610 2.455 2.675 0.075 14 0 "[ . 1 .]" 3
6 2 9 SER O 2 12 VAL N . 2.700 3.300 3.229 2.951 3.350 0.050 3 0 "[ . 1 .]" 3
7 2 8 GLY O 2 12 VAL H . 2.300 2.600 2.205 1.838 2.464 0.462 14 0 "[ . 1 .]" 3
8 2 8 GLY O 2 12 VAL N . 2.700 3.300 3.075 2.725 3.331 0.031 1 0 "[ . 1 .]" 3
9 2 9 SER O 2 13 GLU H . 2.300 2.600 2.290 2.001 2.502 0.299 12 0 "[ . 1 .]" 3
10 2 9 SER O 2 13 GLU N . 2.700 3.300 3.181 2.897 3.323 0.023 4 0 "[ . 1 .]" 3
11 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.225 2.107 2.361 0.193 2 0 "[ . 1 .]" 3
12 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.178 3.058 3.321 0.021 12 0 "[ . 1 .]" 3
13 2 11 LEU O 2 15 LEU H . 2.300 2.600 2.306 2.151 2.577 0.149 1 0 "[ . 1 .]" 3
14 2 11 LEU O 2 15 LEU N . 2.700 3.300 3.252 3.106 3.417 0.117 14 0 "[ . 1 .]" 3
15 2 12 VAL O 2 16 TYR H . 2.300 2.600 1.654 1.502 1.871 0.798 14 13 "[ *-*** ******+*]" 3
16 2 12 VAL O 2 16 TYR N . 2.700 3.300 2.427 2.377 2.512 0.323 6 0 "[ . 1 .]" 3
17 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.314 2.063 2.637 0.237 9 0 "[ . 1 .]" 3
18 2 13 GLU O 2 17 LEU N . 2.700 3.300 3.218 2.997 3.337 0.037 3 0 "[ . 1 .]" 3
19 2 14 ALA O 2 18 VAL H . 2.300 2.600 2.366 2.096 2.549 0.204 9 0 "[ . 1 .]" 3
20 2 14 ALA O 2 18 VAL N . 2.700 3.300 3.296 3.059 3.419 0.119 1 0 "[ . 1 .]" 3
21 2 15 LEU O 2 19 CYS H . 2.300 2.600 1.975 1.488 2.624 0.812 10 7 "[ * *. * +* *-.]" 3
22 2 15 LEU O 2 19 CYS N . 2.700 3.300 2.883 2.422 3.475 0.278 10 0 "[ . 1 .]" 3
23 1 1 GLY N 2 20 GLY O . 2.700 3.300 20.509 18.428 22.215 18.915 3 15 [**+*******-****] 3
24 2 16 TYR O 2 20 GLY H . 2.300 2.600 2.061 1.604 2.689 0.696 11 3 "[ . 1+ * -]" 3
25 2 16 TYR O 2 20 GLY N . 2.700 3.300 2.679 2.395 3.340 0.305 15 0 "[ . 1 .]" 3
stop_
save_
Contact the webmaster for help, if required. Tuesday, June 11, 2024 5:15:33 AM GMT (wattos1)