NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397693 |
1t1k   |
1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t1k
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 6041.724
_Distance_constraint_stats_list.Viol_max 16.149
_Distance_constraint_stats_list.Viol_rms 3.5046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9590
_Distance_constraint_stats_list.Viol_average_violations_only 13.4261
_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 230.719 16.149 12 15 [**********-+***]
1 2 ILE 172.063 11.749 12 15 [**********-+***]
1 3 VAL 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 ALA 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 230.719 16.149 12 15 [**********-+***]
2 22 ARG 172.063 11.749 12 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 6.251 5.596 6.920 . 0 0 "[ . 1 .]" 1
2 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 5.877 5.155 6.399 . 0 0 "[ . 1 .]" 1
3 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.951 6.700 7.018 . 0 0 "[ . 1 .]" 1
4 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.473 6.278 6.656 . 0 0 "[ . 1 .]" 1
5 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.253 5.949 6.478 . 0 0 "[ . 1 .]" 1
6 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.829 6.659 7.005 . 0 0 "[ . 1 .]" 1
7 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.037 5.914 6.140 . 0 0 "[ . 1 .]" 1
8 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.548 5.421 5.666 . 0 0 "[ . 1 .]" 1
9 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.189 5.057 5.267 . 0 0 "[ . 1 .]" 1
10 2 10 ASP CA 2 12 ALA CA . 4.700 7.200 5.400 5.292 5.541 . 0 0 "[ . 1 .]" 1
11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.574 5.459 5.703 . 0 0 "[ . 1 .]" 1
12 2 12 ALA CA 2 14 ALA CA . 4.700 7.200 5.145 5.059 5.284 . 0 0 "[ . 1 .]" 1
13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.627 5.444 5.751 . 0 0 "[ . 1 .]" 1
14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.210 5.087 5.272 . 0 0 "[ . 1 .]" 1
15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.303 5.179 5.491 . 0 0 "[ . 1 .]" 1
16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.651 5.507 5.711 . 0 0 "[ . 1 .]" 1
17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.901 5.514 6.044 . 0 0 "[ . 1 .]" 1
18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 5.930 5.691 6.110 . 0 0 "[ . 1 .]" 1
19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 6.070 5.603 6.486 . 0 0 "[ . 1 .]" 1
20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.310 5.087 5.663 . 0 0 "[ . 1 .]" 1
21 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 22.581 21.824 23.349 16.149 12 15 [**********-+***] 1
22 1 2 ILE CA 2 22 ARG CA . 4.700 7.200 18.671 18.128 18.949 11.749 12 15 [**********-+***] 1
23 1 1 GLY CA 1 3 VAL CA . 4.700 7.200 5.785 5.715 5.863 . 0 0 "[ . 1 .]" 1
24 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 5.255 5.095 5.471 . 0 0 "[ . 1 .]" 1
25 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.819 5.499 6.004 . 0 0 "[ . 1 .]" 1
26 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 5.548 5.336 5.725 . 0 0 "[ . 1 .]" 1
27 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.486 5.347 5.596 . 0 0 "[ . 1 .]" 1
28 1 6 CYS CA 1 8 THR CA . 4.700 7.200 5.641 5.411 5.868 . 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 224
_Distance_constraint_stats_list.Viol_count 287
_Distance_constraint_stats_list.Viol_total 3513.961
_Distance_constraint_stats_list.Viol_max 5.024
_Distance_constraint_stats_list.Viol_rms 0.4919
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0697
_Distance_constraint_stats_list.Viol_average_violations_only 0.8163
_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 130.304 4.800 12 15 [-**********+***]
1 3 VAL 8.251 0.986 1 8 "[+* *** *- * .]"
1 4 GLU 75.329 5.024 4 15 [*-*+***********]
1 5 GLN 9.675 0.986 1 8 "[+* *** *- * .]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 12.604 0.886 14 15 [**********-**+*]
1 8 THR 12.604 0.886 14 15 [**********-**+*]
2 1 PHE 0.000 0.000 . 0 "[ . 1 .]"
2 2 VAL 1.768 0.177 11 0 "[ . 1 .]"
2 3 ASN 0.648 0.140 3 0 "[ . 1 .]"
2 4 GLN 0.059 0.035 9 0 "[ . 1 .]"
2 5 HIS 0.000 0.000 . 0 "[ . 1 .]"
2 6 LEU 0.737 0.092 1 0 "[ . 1 .]"
2 7 CYS 0.728 0.092 1 0 "[ . 1 .]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 9 SER 0.000 0.000 . 0 "[ . 1 .]"
2 10 ASP 1.616 0.082 7 0 "[ . 1 .]"
2 11 LEU 0.770 0.044 8 0 "[ . 1 .]"
2 12 ALA 0.774 0.256 7 0 "[ . 1 .]"
2 13 GLU 1.390 0.082 7 0 "[ . 1 .]"
2 14 ALA 1.245 0.101 12 0 "[ . 1 .]"
2 15 LEU 87.176 5.024 4 15 [-**+***********]
2 16 TYR 69.032 4.800 12 15 [-**********+***]
2 17 LEU 3.831 0.191 13 0 "[ . 1 .]"
2 18 VAL 0.559 0.052 14 0 "[ . 1 .]"
2 19 CYS 44.896 3.566 10 15 [*********+-****]
2 20 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 22 ARG 0.177 0.070 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 QD 2 14 ALA MB 5.000 . 8.000 4.181 3.089 5.554 . 0 0 "[ . 1 .]" 2
2 2 1 PHE QE 2 14 ALA MB 5.000 . 8.000 3.795 1.945 5.351 . 0 0 "[ . 1 .]" 2
3 2 1 PHE QE 2 17 LEU MD1 5.000 . 8.000 4.291 3.578 5.501 . 0 0 "[ . 1 .]" 2
4 2 1 PHE QE 2 17 LEU MD2 5.000 . 8.000 3.162 2.374 4.359 . 0 0 "[ . 1 .]" 2
5 2 1 PHE HA 2 2 VAL H 3.000 . 5.000 3.047 2.182 3.580 . 0 0 "[ . 1 .]" 2
6 2 1 PHE HA 2 1 PHE QD 2.700 . 4.700 2.394 1.827 3.356 . 0 0 "[ . 1 .]" 2
7 2 1 PHE HA 2 1 PHE QE 3.000 . 5.400 4.351 4.047 5.245 . 0 0 "[ . 1 .]" 2
8 2 2 VAL H 2 2 VAL HB 2.700 . 3.400 3.186 2.477 3.577 0.177 11 0 "[ . 1 .]" 2
9 2 2 VAL H 2 2 VAL MG1 2.500 . 5.000 2.901 1.815 3.842 . 0 0 "[ . 1 .]" 2
10 2 2 VAL H 2 2 VAL MG2 2.500 . 5.000 2.236 1.818 3.794 . 0 0 "[ . 1 .]" 2
11 2 2 VAL HA 2 2 VAL MG1 2.700 . 4.400 2.301 1.970 3.175 . 0 0 "[ . 1 .]" 2
12 2 2 VAL HA 2 2 VAL MG2 2.700 . 4.400 2.843 2.138 3.196 . 0 0 "[ . 1 .]" 2
13 2 2 VAL HB 2 3 ASN H 3.000 . 3.400 2.630 1.835 3.470 0.070 1 0 "[ . 1 .]" 2
14 2 2 VAL MG1 2 3 ASN H 3.000 . 5.000 3.364 1.818 4.274 . 0 0 "[ . 1 .]" 2
15 2 2 VAL MG2 2 3 ASN H 3.000 . 5.000 2.966 1.810 4.123 . 0 0 "[ . 1 .]" 2
16 2 2 VAL HA 2 3 ASN HB2 3.000 . 6.000 5.753 4.870 6.140 0.140 3 0 "[ . 1 .]" 2
17 2 3 ASN HA 2 4 GLN H 2.700 . 3.000 2.639 2.368 3.018 0.018 2 0 "[ . 1 .]" 2
18 2 3 ASN HB3 2 4 GLN H 3.000 . 5.000 4.566 4.304 4.694 . 0 0 "[ . 1 .]" 2
19 2 3 ASN HB2 2 4 GLN H 3.000 . 4.400 4.299 4.033 4.435 0.035 9 0 "[ . 1 .]" 2
20 2 3 ASN H 2 3 ASN HB3 2.700 . 5.000 3.645 2.671 4.019 . 0 0 "[ . 1 .]" 2
21 2 3 ASN H 2 3 ASN HB2 2.700 . 5.000 3.563 3.022 4.062 . 0 0 "[ . 1 .]" 2
22 2 4 GLN H 2 4 GLN QG 2.700 . 6.000 3.543 2.533 4.183 . 0 0 "[ . 1 .]" 2
23 2 4 GLN HA 2 4 GLN QG 2.700 . 4.400 2.321 1.959 3.282 . 0 0 "[ . 1 .]" 2
24 2 4 GLN H 2 5 HIS H 3.000 . 5.000 4.390 4.133 4.577 . 0 0 "[ . 1 .]" 2
25 2 4 GLN QB 2 5 HIS H 3.000 . 4.000 2.178 1.852 3.141 . 0 0 "[ . 1 .]" 2
26 2 5 HIS HA 2 6 LEU H 2.700 . 2.700 2.203 2.183 2.233 . 0 0 "[ . 1 .]" 2
27 2 5 HIS QB 2 6 LEU H 3.000 . 4.000 3.290 3.059 3.546 . 0 0 "[ . 1 .]" 2
28 2 5 HIS H 2 6 LEU H 3.000 . 5.000 4.479 4.328 4.568 . 0 0 "[ . 1 .]" 2
29 2 5 HIS H 2 5 HIS QB 2.700 . 4.400 2.324 2.155 2.494 . 0 0 "[ . 1 .]" 2
30 2 5 HIS QB 2 5 HIS HD2 2.500 . 4.400 2.866 2.667 3.138 . 0 0 "[ . 1 .]" 2
31 2 5 HIS HA 2 5 HIS HD2 2.700 . 4.400 3.665 2.259 4.377 . 0 0 "[ . 1 .]" 2
32 2 6 LEU H 2 6 LEU MD1 2.700 . 6.000 3.441 2.806 3.795 . 0 0 "[ . 1 .]" 2
33 2 6 LEU H 2 6 LEU MD2 2.700 . 6.000 3.483 2.776 4.391 . 0 0 "[ . 1 .]" 2
34 2 6 LEU HA 2 6 LEU HG 2.700 . 3.400 2.946 2.151 3.405 0.005 10 0 "[ . 1 .]" 2
35 2 6 LEU HA 2 11 LEU QD 2.700 . 6.000 3.333 2.942 3.667 . 0 0 "[ . 1 .]" 2
36 2 6 LEU H 2 7 CYS HA 3.000 . 5.000 5.044 4.950 5.092 0.092 1 0 "[ . 1 .]" 2
37 2 6 LEU QB 2 11 LEU HA 3.000 . 4.400 2.425 1.770 3.667 . 0 0 "[ . 1 .]" 2
38 2 6 LEU MD1 2 7 CYS H 3.000 . 7.000 4.985 3.596 5.617 . 0 0 "[ . 1 .]" 2
39 2 6 LEU MD2 2 7 CYS H 3.000 . 6.000 4.330 3.881 5.044 . 0 0 "[ . 1 .]" 2
40 2 6 LEU H 2 7 CYS H 3.000 . 5.000 4.246 3.932 4.461 . 0 0 "[ . 1 .]" 2
41 2 7 CYS H 2 10 ASP HB2 2.700 . 3.000 1.900 1.795 2.210 . 0 0 "[ . 1 .]" 2
42 2 7 CYS HA 2 11 LEU QD 3.000 . 4.400 2.991 2.653 3.293 . 0 0 "[ . 1 .]" 2
43 2 6 LEU QB 2 7 CYS H 2.700 . 6.000 3.633 3.353 3.833 . 0 0 "[ . 1 .]" 2
44 2 7 CYS HA 2 8 GLY H 2.700 . 2.700 2.180 2.164 2.227 . 0 0 "[ . 1 .]" 2
45 2 6 LEU QB 2 7 CYS HA 2.700 . 6.000 4.187 4.043 4.326 . 0 0 "[ . 1 .]" 2
46 2 7 CYS HA 2 11 LEU QB 3.000 . 5.500 3.230 2.789 3.514 . 0 0 "[ . 1 .]" 2
47 2 7 CYS H 2 7 CYS QB 2.700 . 4.400 2.525 2.274 2.676 . 0 0 "[ . 1 .]" 2
48 2 8 GLY QA 2 9 SER H 2.700 . 3.700 2.155 2.133 2.208 . 0 0 "[ . 1 .]" 2
49 2 8 GLY QA 2 10 ASP H 3.000 . 5.500 4.373 4.136 4.584 . 0 0 "[ . 1 .]" 2
50 2 9 SER HA 2 12 ALA H 3.000 . 4.000 3.596 3.349 3.699 . 0 0 "[ . 1 .]" 2
51 2 7 CYS QB 2 9 SER H 3.000 . 5.500 4.738 4.358 4.986 . 0 0 "[ . 1 .]" 2
52 2 9 SER QB 2 12 ALA MB 3.000 . 6.400 4.510 4.339 4.660 . 0 0 "[ . 1 .]" 2
53 2 9 SER QB 2 13 GLU H 3.000 . 6.000 4.479 4.256 4.766 . 0 0 "[ . 1 .]" 2
54 2 9 SER H 2 9 SER QB 2.700 . 4.400 2.709 2.287 2.976 . 0 0 "[ . 1 .]" 2
55 2 9 SER HA 2 12 ALA MB 3.000 . 4.400 3.216 2.965 3.497 . 0 0 "[ . 1 .]" 2
56 2 10 ASP H 2 10 ASP HB3 2.700 . 4.000 3.619 3.607 3.632 . 0 0 "[ . 1 .]" 2
57 2 10 ASP H 2 11 LEU HA 3.000 . 5.400 5.424 5.415 5.435 0.035 5 0 "[ . 1 .]" 2
58 2 10 ASP H 2 12 ALA H 3.000 . 5.000 4.608 4.461 4.778 . 0 0 "[ . 1 .]" 2
59 2 9 SER HA 2 10 ASP H 3.000 . 5.000 3.582 3.571 3.591 . 0 0 "[ . 1 .]" 2
60 2 10 ASP HA 2 13 GLU QB 3.000 . 5.000 2.104 1.893 2.441 . 0 0 "[ . 1 .]" 2
61 2 9 SER QB 2 10 ASP H 3.000 . 4.400 2.534 1.903 3.028 . 0 0 "[ . 1 .]" 2
62 2 6 LEU HA 2 10 ASP HB3 3.000 . 5.000 3.275 2.740 4.169 . 0 0 "[ . 1 .]" 2
63 2 6 LEU HA 2 10 ASP HB2 3.000 . 5.000 3.130 2.719 3.816 . 0 0 "[ . 1 .]" 2
64 2 10 ASP HB3 2 11 LEU H 3.000 . 5.000 3.601 3.485 3.796 . 0 0 "[ . 1 .]" 2
65 2 10 ASP HA 2 12 ALA H 3.000 . 5.000 4.620 4.440 4.761 . 0 0 "[ . 1 .]" 2
66 2 10 ASP HA 2 13 GLU H 3.000 . 3.400 3.460 3.421 3.482 0.082 7 0 "[ . 1 .]" 2
67 2 10 ASP H 2 11 LEU H 2.700 . 2.800 2.824 2.812 2.844 0.044 8 0 "[ . 1 .]" 2
68 2 10 ASP H 2 11 LEU QB 3.000 . 6.000 4.451 4.403 4.505 . 0 0 "[ . 1 .]" 2
69 2 10 ASP HB2 2 11 LEU QD 3.000 . 6.600 4.497 4.267 4.654 . 0 0 "[ . 1 .]" 2
70 2 11 LEU H 2 11 LEU QB 3.000 . 5.000 2.138 2.078 2.183 . 0 0 "[ . 1 .]" 2
71 2 11 LEU HA 2 14 ALA MB 3.000 . 4.400 2.860 2.612 3.074 . 0 0 "[ . 1 .]" 2
72 2 11 LEU HA 2 12 ALA H 3.000 . 5.000 3.576 3.564 3.583 . 0 0 "[ . 1 .]" 2
73 2 11 LEU HA 2 12 ALA MB 3.000 . 7.000 5.057 5.035 5.072 . 0 0 "[ . 1 .]" 2
74 2 11 LEU QB 2 12 ALA H 2.700 . 5.000 2.138 1.987 2.312 . 0 0 "[ . 1 .]" 2
75 2 11 LEU H 2 12 ALA H 3.000 . 3.400 3.012 2.787 3.112 . 0 0 "[ . 1 .]" 2
76 2 11 LEU HG 2 15 LEU QD 3.000 . 4.400 2.954 2.352 3.426 . 0 0 "[ . 1 .]" 2
77 2 11 LEU HG 2 12 ALA HA 3.000 . 4.500 4.339 4.088 4.533 0.033 9 0 "[ . 1 .]" 2
78 2 11 LEU QD 2 14 ALA MB 3.000 . 6.000 3.166 2.964 3.409 . 0 0 "[ . 1 .]" 2
79 2 11 LEU HA 2 11 LEU HG 2.700 . 4.000 3.223 3.022 3.422 . 0 0 "[ . 1 .]" 2
80 2 11 LEU HA 2 11 LEU QD 3.000 . 5.500 1.762 1.744 1.814 . 0 0 "[ . 1 .]" 2
81 2 11 LEU QB 2 11 LEU QD 2.700 . 5.400 1.930 1.871 1.976 . 0 0 "[ . 1 .]" 2
82 2 12 ALA H 2 12 ALA MB 2.700 . 3.700 2.218 2.134 2.274 . 0 0 "[ . 1 .]" 2
83 2 12 ALA HA 2 13 GLU H 3.000 . 5.000 3.589 3.566 3.600 . 0 0 "[ . 1 .]" 2
84 2 12 ALA HA 2 16 TYR H 3.000 . 5.000 3.619 3.429 3.770 . 0 0 "[ . 1 .]" 2
85 2 12 ALA HA 2 15 LEU H 3.000 . 3.400 3.223 3.142 3.319 . 0 0 "[ . 1 .]" 2
86 2 12 ALA HA 2 15 LEU QD 3.000 . 4.400 2.969 2.678 3.148 . 0 0 "[ . 1 .]" 2
87 2 12 ALA HA 2 15 LEU QB 3.000 . 4.400 2.586 2.390 2.722 . 0 0 "[ . 1 .]" 2
88 2 12 ALA MB 2 16 TYR H 3.000 . 5.400 4.145 3.969 4.327 . 0 0 "[ . 1 .]" 2
89 2 12 ALA MB 2 13 GLU QG 3.000 . 7.000 4.172 3.326 5.203 . 0 0 "[ . 1 .]" 2
90 1 2 ILE MD 2 12 ALA MB 3.000 . 8.000 7.008 6.584 7.501 . 0 0 "[ . 1 .]" 2
91 2 12 ALA MB 2 15 LEU H 3.000 . 5.300 4.502 4.460 4.536 . 0 0 "[ . 1 .]" 2
92 2 12 ALA MB 2 13 GLU H 3.000 . 3.700 2.282 2.150 2.503 . 0 0 "[ . 1 .]" 2
93 2 12 ALA H 2 13 GLU QB 3.000 . 5.500 4.391 4.278 4.567 . 0 0 "[ . 1 .]" 2
94 2 12 ALA MB 2 15 LEU QD 3.000 . 7.000 4.057 3.920 4.173 . 0 0 "[ . 1 .]" 2
95 2 13 GLU H 2 14 ALA MB 3.000 . 6.000 4.507 4.351 4.604 . 0 0 "[ . 1 .]" 2
96 2 13 GLU QB 2 14 ALA H 3.000 . 4.400 2.768 2.648 2.896 . 0 0 "[ . 1 .]" 2
97 2 13 GLU QG 2 14 ALA H 3.000 . 6.000 4.276 3.737 4.521 . 0 0 "[ . 1 .]" 2
98 2 13 GLU H 2 14 ALA H 3.000 . 3.400 2.818 2.657 2.888 . 0 0 "[ . 1 .]" 2
99 2 13 GLU HA 2 15 LEU H 3.000 . 5.000 4.828 4.592 5.012 0.012 14 0 "[ . 1 .]" 2
100 2 13 GLU HA 2 16 TYR QD 2.700 . 4.700 3.357 2.780 3.812 . 0 0 "[ . 1 .]" 2
101 2 13 GLU QG 2 15 LEU H 3.000 . 7.000 5.996 5.433 6.235 . 0 0 "[ . 1 .]" 2
102 2 13 GLU H 2 13 GLU QB 2.700 . 3.700 2.211 2.071 2.444 . 0 0 "[ . 1 .]" 2
103 2 13 GLU H 2 13 GLU QG 2.700 . 4.400 3.210 2.360 4.021 . 0 0 "[ . 1 .]" 2
104 2 13 GLU HA 2 13 GLU QG 2.700 . 4.400 2.153 1.974 2.538 . 0 0 "[ . 1 .]" 2
105 2 13 GLU HA 2 16 TYR HB3 2.700 . 2.700 2.732 2.702 2.760 0.060 7 0 "[ . 1 .]" 2
106 2 13 GLU HA 2 16 TYR HB2 3.000 . 3.400 2.154 1.864 2.423 . 0 0 "[ . 1 .]" 2
107 2 14 ALA H 2 14 ALA MB 2.700 . 3.700 2.208 2.072 2.278 . 0 0 "[ . 1 .]" 2
108 2 14 ALA HA 2 17 LEU HG 3.000 . 5.100 5.181 5.159 5.201 0.101 12 0 "[ . 1 .]" 2
109 2 14 ALA HA 2 18 VAL MG1 3.000 . 6.000 3.616 3.422 3.762 . 0 0 "[ . 1 .]" 2
110 2 14 ALA HA 2 18 VAL MG2 3.000 . 7.000 5.347 5.060 5.551 . 0 0 "[ . 1 .]" 2
111 2 11 LEU QB 2 14 ALA H 2.700 . 5.300 4.836 4.813 4.856 . 0 0 "[ . 1 .]" 2
112 2 14 ALA MB 2 16 TYR H 3.000 . 5.000 4.113 4.032 4.175 . 0 0 "[ . 1 .]" 2
113 2 14 ALA MB 2 15 LEU H 2.700 . 4.400 2.325 2.217 2.433 . 0 0 "[ . 1 .]" 2
114 2 14 ALA H 2 15 LEU H 3.000 . 3.400 2.657 2.614 2.710 . 0 0 "[ . 1 .]" 2
115 2 14 ALA MB 2 18 VAL MG1 3.000 . 7.000 3.301 3.146 3.383 . 0 0 "[ . 1 .]" 2
116 2 14 ALA MB 2 18 VAL MG2 3.000 . 7.000 4.515 4.304 4.652 . 0 0 "[ . 1 .]" 2
117 1 2 ILE MD 2 15 LEU QD 3.000 . 5.700 3.169 2.830 3.559 . 0 0 "[ . 1 .]" 2
118 1 2 ILE MD 2 15 LEU HG 3.000 . 7.000 4.733 4.390 4.987 . 0 0 "[ . 1 .]" 2
119 2 15 LEU H 2 18 VAL MG1 3.000 . 8.000 3.891 3.840 3.933 . 0 0 "[ . 1 .]" 2
120 2 15 LEU H 2 18 VAL MG2 3.000 . 8.000 4.336 4.120 4.509 . 0 0 "[ . 1 .]" 2
121 2 15 LEU H 2 16 TYR HA 3.000 . 5.200 5.171 5.113 5.217 0.017 14 0 "[ . 1 .]" 2
122 2 14 ALA MB 2 15 LEU HA 3.000 . 5.000 3.787 3.692 3.843 . 0 0 "[ . 1 .]" 2
123 2 15 LEU H 2 15 LEU QB 2.700 . 4.400 2.380 2.260 2.466 . 0 0 "[ . 1 .]" 2
124 2 15 LEU H 2 15 LEU HG 2.700 . 3.400 2.363 2.128 2.650 . 0 0 "[ . 1 .]" 2
125 2 15 LEU H 2 15 LEU QD 2.700 . 6.000 3.130 3.019 3.241 . 0 0 "[ . 1 .]" 2
126 2 15 LEU HA 2 15 LEU HG 2.700 . 4.000 2.743 2.573 2.860 . 0 0 "[ . 1 .]" 2
127 2 15 LEU HA 2 15 LEU QD 2.700 . 4.500 2.073 1.896 2.273 . 0 0 "[ . 1 .]" 2
128 2 15 LEU QB 2 15 LEU QD 2.700 . 4.700 1.874 1.789 1.927 . 0 0 "[ . 1 .]" 2
129 2 16 TYR H 2 16 TYR HB3 2.700 . 3.300 3.146 3.081 3.240 . 0 0 "[ . 1 .]" 2
130 2 16 TYR H 2 16 TYR HB2 2.700 . 2.700 2.084 2.053 2.106 . 0 0 "[ . 1 .]" 2
131 2 16 TYR H 2 17 LEU H 3.000 . 3.400 2.562 2.461 2.636 . 0 0 "[ . 1 .]" 2
132 1 2 ILE MD 2 16 TYR HA 3.000 . 5.400 9.967 9.556 10.200 4.800 12 15 [-**********+***] 2
133 2 16 TYR HA 2 20 GLY H 3.000 . 5.000 2.951 2.768 3.202 . 0 0 "[ . 1 .]" 2
134 2 16 TYR HA 2 17 LEU H 3.000 . 5.000 3.473 3.427 3.527 . 0 0 "[ . 1 .]" 2
135 2 16 TYR HB3 2 17 LEU H 3.000 . 4.000 3.104 2.778 3.286 . 0 0 "[ . 1 .]" 2
136 2 16 TYR HB2 2 17 LEU H 3.000 . 4.000 3.468 3.264 3.598 . 0 0 "[ . 1 .]" 2
137 2 12 ALA MB 2 16 TYR QD 3.000 . 6.400 2.963 2.344 4.356 . 0 0 "[ . 1 .]" 2
138 2 12 ALA HA 2 16 TYR QD 3.000 . 7.000 4.396 3.920 5.480 . 0 0 "[ . 1 .]" 2
139 2 12 ALA MB 2 16 TYR QE 6.400 . 6.400 4.048 3.582 4.930 . 0 0 "[ . 1 .]" 2
140 2 16 TYR QD 2 17 LEU HA 3.000 . 8.000 4.692 4.313 5.453 . 0 0 "[ . 1 .]" 2
141 2 16 TYR QD 2 17 LEU QB 3.000 . 8.500 5.086 4.870 5.311 . 0 0 "[ . 1 .]" 2
142 2 15 LEU QB 2 16 TYR QD 3.000 . 8.500 4.652 4.135 5.084 . 0 0 "[ . 1 .]" 2
143 2 16 TYR QD 2 20 GLY QA 3.000 . 5.400 2.986 2.272 4.298 . 0 0 "[ . 1 .]" 2
144 2 14 ALA H 2 16 TYR HA 3.000 . 6.400 6.352 6.231 6.414 0.014 1 0 "[ . 1 .]" 2
145 2 15 LEU QB 2 16 TYR HB2 3.000 . 6.000 4.281 4.215 4.347 . 0 0 "[ . 1 .]" 2
146 2 17 LEU HA 2 18 VAL H 2.700 . 5.000 3.380 3.336 3.532 . 0 0 "[ . 1 .]" 2
147 2 17 LEU QB 2 18 VAL H 2.700 . 6.000 3.226 2.723 3.333 . 0 0 "[ . 1 .]" 2
148 2 17 LEU H 2 18 VAL H 3.000 . 3.400 2.274 2.162 2.479 . 0 0 "[ . 1 .]" 2
149 2 17 LEU H 2 18 VAL MG1 3.000 . 6.000 3.198 3.097 3.493 . 0 0 "[ . 1 .]" 2
150 2 15 LEU HA 2 17 LEU H 3.000 . 5.000 3.851 3.637 4.258 . 0 0 "[ . 1 .]" 2
151 2 17 LEU H 2 17 LEU QB 2.700 . 4.400 2.268 2.185 2.305 . 0 0 "[ . 1 .]" 2
152 2 17 LEU H 2 17 LEU HG 2.700 . 4.200 4.371 4.331 4.391 0.191 13 0 "[ . 1 .]" 2
153 2 17 LEU H 2 17 LEU MD1 3.000 . 6.000 4.055 4.032 4.078 . 0 0 "[ . 1 .]" 2
154 2 17 LEU H 2 17 LEU MD2 3.000 . 6.000 4.292 4.175 4.348 . 0 0 "[ . 1 .]" 2
155 2 17 LEU HA 2 17 LEU HG 2.700 . 3.400 3.356 3.335 3.454 0.054 8 0 "[ . 1 .]" 2
156 2 17 LEU HA 2 17 LEU MD1 2.700 . 3.400 1.797 1.763 1.835 . 0 0 "[ . 1 .]" 2
157 2 17 LEU HA 2 17 LEU MD2 2.700 . 4.100 3.546 3.517 3.582 . 0 0 "[ . 1 .]" 2
158 2 17 LEU QB 2 17 LEU MD1 2.700 . 3.400 2.482 2.428 2.532 . 0 0 "[ . 1 .]" 2
159 2 17 LEU QB 2 17 LEU MD2 2.700 . 3.400 2.000 1.902 2.061 . 0 0 "[ . 1 .]" 2
160 2 16 TYR QD 2 17 LEU MD1 3.000 . 8.600 5.408 5.058 5.984 . 0 0 "[ . 1 .]" 2
161 2 16 TYR QD 2 17 LEU MD2 3.000 . 8.500 6.275 6.002 6.426 . 0 0 "[ . 1 .]" 2
162 2 18 VAL H 2 18 VAL HB 2.700 . 3.700 3.731 3.613 3.752 0.052 14 0 "[ . 1 .]" 2
163 2 18 VAL H 2 18 VAL MG1 2.700 . 4.400 2.212 1.851 2.313 . 0 0 "[ . 1 .]" 2
164 2 18 VAL H 2 18 VAL MG2 2.700 . 4.400 2.329 2.166 2.401 . 0 0 "[ . 1 .]" 2
165 2 18 VAL HA 2 18 VAL MG1 2.700 . 4.400 2.545 2.515 2.581 . 0 0 "[ . 1 .]" 2
166 2 18 VAL HA 2 18 VAL MG2 2.700 . 4.400 3.177 3.169 3.190 . 0 0 "[ . 1 .]" 2
167 2 18 VAL H 2 19 CYS QB 3.000 . 5.500 4.156 3.966 4.465 . 0 0 "[ . 1 .]" 2
168 2 18 VAL HA 2 19 CYS H 2.700 . 3.600 3.550 3.506 3.570 . 0 0 "[ . 1 .]" 2
169 2 18 VAL HB 2 19 CYS H 3.000 . 4.000 3.883 3.790 4.005 0.005 1 0 "[ . 1 .]" 2
170 2 18 VAL MG1 2 19 CYS H 3.000 . 5.000 3.462 3.409 3.589 . 0 0 "[ . 1 .]" 2
171 2 18 VAL MG2 2 19 CYS H 3.000 . 5.000 1.829 1.759 1.964 . 0 0 "[ . 1 .]" 2
172 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.191 2.006 2.570 . 0 0 "[ . 1 .]" 2
173 2 19 CYS H 2 20 GLY QA 3.000 . 6.000 4.079 3.947 4.187 . 0 0 "[ . 1 .]" 2
174 2 19 CYS H 2 22 ARG HB3 3.000 . 6.000 5.968 5.791 6.070 0.070 11 0 "[ . 1 .]" 2
175 2 19 CYS QB 2 20 GLY H 3.000 . 3.400 2.647 2.332 2.953 . 0 0 "[ . 1 .]" 2
176 2 19 CYS H 2 20 GLY H 2.700 . 2.700 2.231 2.032 2.540 . 0 0 "[ . 1 .]" 2
177 1 2 ILE MD 2 19 CYS QB 3.000 . 5.400 8.381 7.990 8.966 3.566 10 15 [*********+-****] 2
178 2 19 CYS QB 2 22 ARG H 3.000 . 5.000 3.053 2.709 3.392 . 0 0 "[ . 1 .]" 2
179 2 19 CYS H 2 19 CYS QB 2.700 . 3.400 2.234 2.168 2.282 . 0 0 "[ . 1 .]" 2
180 2 18 VAL MG2 2 19 CYS HA 2.700 . 4.400 3.192 3.076 3.338 . 0 0 "[ . 1 .]" 2
181 2 18 VAL MG1 2 19 CYS HA 2.700 . 6.300 5.361 5.338 5.394 . 0 0 "[ . 1 .]" 2
182 2 18 VAL HB 2 19 CYS HA 3.000 . 5.500 4.913 4.849 5.025 . 0 0 "[ . 1 .]" 2
183 2 20 GLY QA 2 21 GLU H 3.000 . 4.400 2.187 2.139 2.303 . 0 0 "[ . 1 .]" 2
184 2 20 GLY QA 2 22 ARG H 3.000 . 4.400 3.457 3.230 3.663 . 0 0 "[ . 1 .]" 2
185 2 20 GLY H 2 21 GLU H 3.000 . 5.000 4.242 3.734 4.574 . 0 0 "[ . 1 .]" 2
186 2 21 GLU H 2 22 ARG H 3.000 . 3.400 2.583 2.120 3.061 . 0 0 "[ . 1 .]" 2
187 2 21 GLU H 2 21 GLU QB 2.700 . 5.000 2.828 2.640 3.068 . 0 0 "[ . 1 .]" 2
188 2 21 GLU HA 2 21 GLU QG 2.700 . 4.400 3.337 3.168 3.472 . 0 0 "[ . 1 .]" 2
189 2 22 ARG H 2 22 ARG HB2 2.700 . 3.400 2.274 2.080 2.394 . 0 0 "[ . 1 .]" 2
190 2 22 ARG H 2 22 ARG QG 2.700 . 4.400 2.804 2.342 3.727 . 0 0 "[ . 1 .]" 2
191 2 22 ARG H 2 22 ARG QD 2.700 . 4.400 3.878 3.523 4.056 . 0 0 "[ . 1 .]" 2
192 2 21 GLU QB 2 22 ARG H 2.700 . 4.400 3.830 3.610 4.035 . 0 0 "[ . 1 .]" 2
193 2 21 GLU QG 2 22 ARG H 2.700 . 4.400 3.145 2.250 3.752 . 0 0 "[ . 1 .]" 2
194 1 1 GLY QA 1 2 ILE H 2.700 . 3.700 2.207 1.986 2.777 . 0 0 "[ . 1 .]" 2
195 1 2 ILE HA 1 3 VAL H 2.700 . 3.400 3.502 3.466 3.527 0.127 13 0 "[ . 1 .]" 2
196 1 2 ILE H 1 3 VAL H 3.000 . 5.000 2.015 1.978 2.080 . 0 0 "[ . 1 .]" 2
197 1 2 ILE MD 2 12 ALA HA 3.000 . 7.000 6.782 6.323 7.256 0.256 7 0 "[ . 1 .]" 2
198 1 2 ILE MD 1 3 VAL H 3.000 . 5.400 4.362 3.261 4.763 . 0 0 "[ . 1 .]" 2
199 1 1 GLY QA 1 2 ILE MD 3.000 . 8.000 5.553 5.309 5.963 . 0 0 "[ . 1 .]" 2
200 1 2 ILE MD 2 15 LEU HA 3.000 . 7.000 6.756 6.426 7.077 0.077 10 0 "[ . 1 .]" 2
201 1 2 ILE HA 2 15 LEU QD 3.000 . 6.000 6.979 6.587 7.335 1.335 4 15 [-**+***********] 2
202 1 2 ILE H 1 2 ILE MD 3.000 . 5.400 4.395 3.969 4.475 . 0 0 "[ . 1 .]" 2
203 1 2 ILE HA 1 2 ILE MD 2.700 . 5.400 3.727 3.314 3.840 . 0 0 "[ . 1 .]" 2
204 1 2 ILE MD 1 4 GLU QB 2.700 . 7.500 7.103 5.991 7.410 . 0 0 "[ . 1 .]" 2
205 1 3 VAL H 1 4 GLU H 2.700 . 6.000 2.813 2.696 2.931 . 0 0 "[ . 1 .]" 2
206 1 2 ILE MD 1 3 VAL HA 2.700 . 5.400 4.563 2.744 5.151 . 0 0 "[ . 1 .]" 2
207 1 3 VAL HA 1 5 GLN QG 3.000 . 7.000 7.402 6.729 7.986 0.986 1 8 "[+* *** *- * .]" 2
208 1 4 GLU HA 1 5 GLN H 3.000 . 3.400 3.547 3.516 3.572 0.172 7 0 "[ . 1 .]" 2
209 1 4 GLU QB 1 5 GLN H 3.000 . 6.000 2.632 2.521 2.694 . 0 0 "[ . 1 .]" 2
210 1 4 GLU QB 2 11 LEU QD 3.000 . 7.000 5.854 5.682 6.006 . 0 0 "[ . 1 .]" 2
211 1 4 GLU H 1 5 GLN H 3.000 . 4.200 2.271 2.053 2.573 . 0 0 "[ . 1 .]" 2
212 1 2 ILE MD 1 4 GLU H 3.000 . 6.400 5.966 4.560 6.441 0.041 8 0 "[ . 1 .]" 2
213 1 4 GLU H 1 4 GLU QB 2.700 . 5.000 2.327 2.264 2.388 . 0 0 "[ . 1 .]" 2
214 1 4 GLU QB 2 15 LEU QD 3.000 . 4.400 9.223 9.082 9.424 5.024 4 15 [*-*+***********] 2
215 1 4 GLU HA 2 11 LEU QD 3.000 . 6.600 5.479 5.263 5.756 . 0 0 "[ . 1 .]" 2
216 1 4 GLU HA 1 5 GLN QG 3.000 . 6.000 5.771 5.182 6.248 0.248 2 0 "[ . 1 .]" 2
217 1 5 GLN H 1 5 GLN QG 2.700 . 4.400 3.249 2.278 3.806 . 0 0 "[ . 1 .]" 2
218 1 5 GLN HA 1 5 GLN QG 2.700 . 4.400 2.084 1.905 2.352 . 0 0 "[ . 1 .]" 2
219 1 5 GLN HA 1 6 CYS H 3.000 . 5.000 3.552 3.513 3.584 . 0 0 "[ . 1 .]" 2
220 1 6 CYS H 1 6 CYS QB 2.700 . 5.000 2.122 2.085 2.178 . 0 0 "[ . 1 .]" 2
221 1 5 GLN QG 1 6 CYS H 3.000 . 6.000 4.371 4.129 4.599 . 0 0 "[ . 1 .]" 2
222 1 7 CYS HA 1 8 THR H 2.700 . 2.700 3.540 3.490 3.586 0.886 14 15 [**********-**+*] 2
223 1 8 THR H 1 8 THR HG1 3.000 . 6.000 2.781 2.097 3.346 . 0 0 "[ . 1 .]" 2
224 1 8 THR H 1 8 THR HB 3.000 . 5.000 2.446 2.298 2.717 . 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 22
_Distance_constraint_stats_list.Viol_count 185
_Distance_constraint_stats_list.Viol_total 920.259
_Distance_constraint_stats_list.Viol_max 0.881
_Distance_constraint_stats_list.Viol_rms 0.2482
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1859
_Distance_constraint_stats_list.Viol_average_violations_only 0.3316
_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
2 7 CYS 2.647 0.881 13 2 "[ . 1- + .]"
2 8 GLY 9.026 0.528 4 1 "[ +. 1 .]"
2 9 SER 9.018 0.750 4 10 "[*-*+** *** * .]"
2 10 ASP 13.708 0.808 13 13 "[* *-********+ *]"
2 11 LEU 12.307 0.881 13 4 "[ *. * 1* + .]"
2 12 ALA 20.683 0.861 14 15 [***-*********+*]
2 13 GLU 8.652 0.750 4 10 "[*-*+** *** * .]"
2 14 ALA 14.078 0.808 13 13 "[* *-********+ *]"
2 15 LEU 10.011 0.550 7 3 "[- . + 1 * .]"
2 16 TYR 16.545 0.861 14 15 [***-*********+*]
2 17 LEU 0.025 0.013 14 0 "[ . 1 .]"
2 18 VAL 0.370 0.246 8 0 "[ . 1 .]"
2 19 CYS 5.631 0.516 1 1 "[+ . 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 7 CYS O 2 11 LEU H . 2.300 2.600 2.168 1.419 2.370 0.881 13 2 "[ . 1- + .]" 3
2 2 7 CYS O 2 11 LEU N . 2.700 3.300 3.128 2.393 3.349 0.307 13 0 "[ . 1 .]" 3
3 2 8 GLY O 2 11 LEU H . 2.300 2.600 2.130 1.772 2.526 0.528 4 1 "[ +. 1 .]" 3
4 2 8 GLY O 2 11 LEU N . 2.700 3.300 2.544 2.412 2.794 0.288 4 0 "[ . 1 .]" 3
5 2 8 GLY O 2 12 ALA H . 2.300 2.600 2.060 1.827 2.447 0.473 6 0 "[ . 1 .]" 3
6 2 8 GLY O 2 12 ALA N . 2.700 3.300 2.955 2.742 3.299 . 0 0 "[ . 1 .]" 3
7 2 9 SER O 2 12 ALA H . 2.300 2.600 2.348 2.167 2.498 0.133 13 0 "[ . 1 .]" 3
8 2 9 SER O 2 12 ALA N . 2.700 3.300 2.825 2.673 2.917 0.027 4 0 "[ . 1 .]" 3
9 2 10 ASP O 2 14 ALA H . 2.300 2.600 1.607 1.492 1.877 0.808 13 13 "[* *-********+ *]" 3
10 2 10 ASP O 2 14 ALA N . 2.700 3.300 2.479 2.399 2.704 0.301 13 0 "[ . 1 .]" 3
11 2 11 LEU O 2 15 LEU H . 2.300 2.600 2.008 1.750 2.146 0.550 7 2 "[ . + 1 - .]" 3
12 2 11 LEU O 2 15 LEU N . 2.700 3.300 2.977 2.730 3.111 . 0 0 "[ . 1 .]" 3
13 2 12 ALA O 2 16 TYR H . 2.300 2.600 1.501 1.439 1.604 0.861 14 15 [***-*********+*] 3
14 2 12 ALA O 2 16 TYR N . 2.700 3.300 2.396 2.373 2.421 0.327 7 0 "[ . 1 .]" 3
15 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.496 2.292 2.613 0.013 14 0 "[ . 1 .]" 3
16 2 13 GLU O 2 17 LEU N . 2.700 3.300 3.149 3.065 3.272 . 0 0 "[ . 1 .]" 3
17 2 14 ALA O 2 18 VAL H . 2.300 2.600 2.551 2.054 2.634 0.246 8 0 "[ . 1 .]" 3
18 2 14 ALA O 2 18 VAL N . 2.700 3.300 3.144 2.986 3.207 . 0 0 "[ . 1 .]" 3
19 2 15 LEU O 2 19 CYS H . 2.300 2.600 1.925 1.784 2.051 0.516 1 1 "[+ . 1 .]" 3
20 2 15 LEU O 2 19 CYS N . 2.700 3.300 2.883 2.751 3.011 . 0 0 "[ . 1 .]" 3
21 2 9 SER O 2 13 GLU H . 2.300 2.600 1.771 1.550 2.097 0.750 4 10 "[*-*+** *** * .]" 3
22 2 9 SER O 2 13 GLU N . 2.700 3.300 2.716 2.515 3.040 0.185 4 0 "[ . 1 .]" 3
stop_
save_
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