NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397742 |
1t1p   |
1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t1p
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 5925.365
_Distance_constraint_stats_list.Viol_max 16.487
_Distance_constraint_stats_list.Viol_rms 3.4634
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9405
_Distance_constraint_stats_list.Viol_average_violations_only 13.1675
_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 234.715 16.487 9 15 [******-*+******]
1 2 ILE 160.309 11.490 6 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 THR 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 234.715 16.487 9 15 [******-*+******]
2 22 ARG 160.309 11.490 6 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 6.514 5.508 6.993 . 0 0 "[ . 1 .]" 1
2 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 5.836 5.301 6.411 . 0 0 "[ . 1 .]" 1
3 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.466 5.396 7.062 . 0 0 "[ . 1 .]" 1
4 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.077 5.790 6.446 . 0 0 "[ . 1 .]" 1
5 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.676 6.408 6.791 . 0 0 "[ . 1 .]" 1
6 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.924 6.678 7.053 . 0 0 "[ . 1 .]" 1
7 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.181 5.861 6.359 . 0 0 "[ . 1 .]" 1
8 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.544 5.375 5.757 . 0 0 "[ . 1 .]" 1
9 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.045 4.959 5.158 . 0 0 "[ . 1 .]" 1
10 2 10 ASP CA 2 12 THR CA . 4.700 7.200 5.577 5.459 5.754 . 0 0 "[ . 1 .]" 1
11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.347 5.201 5.542 . 0 0 "[ . 1 .]" 1
12 2 12 THR CA 2 14 ALA CA . 4.700 7.200 5.417 5.249 5.662 . 0 0 "[ . 1 .]" 1
13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.548 5.365 5.715 . 0 0 "[ . 1 .]" 1
14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.305 5.147 5.485 . 0 0 "[ . 1 .]" 1
15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.288 5.104 5.425 . 0 0 "[ . 1 .]" 1
16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 6.015 5.842 6.107 . 0 0 "[ . 1 .]" 1
17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.181 5.055 5.319 . 0 0 "[ . 1 .]" 1
18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 6.124 5.984 6.317 . 0 0 "[ . 1 .]" 1
19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.952 5.498 6.434 . 0 0 "[ . 1 .]" 1
20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.061 4.958 5.304 . 0 0 "[ . 1 .]" 1
21 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 22.848 22.024 23.687 16.487 9 15 [******-*+******] 1
22 1 2 ILE CA 2 22 ARG CA . 4.700 7.200 17.887 17.074 18.690 11.490 6 15 [*****+***-*****] 1
23 1 1 GLY CA 1 3 VAL CA . 4.700 7.200 5.422 5.121 5.702 . 0 0 "[ . 1 .]" 1
24 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 5.676 5.395 5.928 . 0 0 "[ . 1 .]" 1
25 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.329 5.081 5.679 . 0 0 "[ . 1 .]" 1
26 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 5.254 5.036 5.486 . 0 0 "[ . 1 .]" 1
27 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.705 5.550 5.862 . 0 0 "[ . 1 .]" 1
28 1 6 CYS CA 1 8 THR CA . 4.700 7.200 6.341 6.135 6.529 . 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 196
_Distance_constraint_stats_list.Viol_count 273
_Distance_constraint_stats_list.Viol_total 4865.100
_Distance_constraint_stats_list.Viol_max 5.920
_Distance_constraint_stats_list.Viol_rms 0.5898
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1103
_Distance_constraint_stats_list.Viol_average_violations_only 1.1881
_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 214.709 5.920 11 15 [**-*******+****]
1 3 VAL 11.680 0.890 4 15 [***+**-********]
1 4 GLU 108.425 4.082 15 15 [*************-+]
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 8 THR 1.648 0.258 14 0 "[ . 1 .]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 .]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 3 ASN 0.088 0.088 4 0 "[ . 1 .]"
2 4 GLN 0.088 0.088 4 0 "[ . 1 .]"
2 5 HIS 0.000 0.000 . 0 "[ . 1 .]"
2 6 LEU 2.550 0.285 4 0 "[ . 1 .]"
2 7 CYS 2.550 0.285 4 0 "[ . 1 .]"
2 9 SER 0.035 0.024 4 0 "[ . 1 .]"
2 10 ASP 0.765 0.100 15 0 "[ . 1 .]"
2 11 LEU 0.035 0.024 4 0 "[ . 1 .]"
2 12 THR 25.291 2.003 15 12 "[ *****- *****+]"
2 13 GLU 1.393 0.100 15 0 "[ . 1 .]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 15 LEU 106.221 4.082 15 15 [**-***********+]
2 16 TYR 124.533 5.920 11 15 [*******-**+****]
2 17 LEU 0.758 0.181 15 0 "[ . 1 .]"
2 18 VAL 2.679 0.518 8 1 "[ . + 1 .]"
2 19 CYS 42.434 3.058 6 15 [*****+*-*******]
2 20 GLY 0.029 0.014 15 0 "[ . 1 .]"
2 21 GLU 0.091 0.020 2 0 "[ . 1 .]"
2 22 ARG 0.195 0.033 8 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 6 LEU HB3 2 7 CYS HA 3.000 . 4.000 4.170 4.057 4.285 0.285 4 0 "[ . 1 .]" 2
2 2 1 PHE QD 2 14 ALA MB 5.000 . 8.000 4.107 2.416 5.627 . 0 0 "[ . 1 .]" 2
3 2 1 PHE QE 2 14 ALA MB 3.000 . 8.000 3.558 2.676 4.744 . 0 0 "[ . 1 .]" 2
4 2 1 PHE QE 2 17 LEU MD1 3.000 . 8.000 3.738 2.822 5.491 . 0 0 "[ . 1 .]" 2
5 2 1 PHE QE 2 17 LEU MD2 3.000 . 8.000 4.411 3.698 6.084 . 0 0 "[ . 1 .]" 2
6 2 1 PHE QD 2 18 VAL MG2 3.000 . 8.000 5.348 4.936 6.008 . 0 0 "[ . 1 .]" 2
7 2 2 VAL HA 2 2 VAL QG 3.000 . 6.000 2.252 2.135 2.416 . 0 0 "[ . 1 .]" 2
8 2 3 ASN HA 2 4 GLN HB2 3.000 . 5.000 4.693 4.223 5.088 0.088 4 0 "[ . 1 .]" 2
9 2 4 GLN HA 2 4 GLN QG 3.000 . 6.000 2.537 2.398 2.793 . 0 0 "[ . 1 .]" 2
10 2 5 HIS HA 2 6 LEU MD1 3.000 . 6.000 3.483 3.147 4.005 . 0 0 "[ . 1 .]" 2
11 2 5 HIS HA 2 6 LEU MD2 3.000 . 6.000 4.617 2.680 5.062 . 0 0 "[ . 1 .]" 2
12 2 6 LEU HA 2 10 ASP HB3 3.000 . 3.400 2.656 2.015 3.083 . 0 0 "[ . 1 .]" 2
13 2 6 LEU HA 2 10 ASP HB2 3.000 . 3.400 3.213 2.958 3.379 . 0 0 "[ . 1 .]" 2
14 2 6 LEU HA 2 6 LEU HG 3.000 . 4.400 2.917 2.670 3.557 . 0 0 "[ . 1 .]" 2
15 2 6 LEU HA 2 6 LEU MD1 2.700 . 3.700 1.888 1.781 2.071 . 0 0 "[ . 1 .]" 2
16 2 6 LEU HA 2 6 LEU MD2 3.000 . 4.400 3.667 3.102 3.773 . 0 0 "[ . 1 .]" 2
17 2 6 LEU HB3 2 6 LEU MD1 2.700 . 4.700 3.057 2.548 3.169 . 0 0 "[ . 1 .]" 2
18 2 6 LEU HB2 2 6 LEU MD1 2.700 . 4.700 2.757 2.560 3.193 . 0 0 "[ . 1 .]" 2
19 2 6 LEU HB3 2 6 LEU MD2 2.700 . 4.700 2.734 2.535 3.151 . 0 0 "[ . 1 .]" 2
20 2 6 LEU HB2 2 6 LEU MD2 2.700 . 4.700 2.107 2.022 2.230 . 0 0 "[ . 1 .]" 2
21 2 6 LEU HB2 2 7 CYS HA 3.000 . 5.000 4.799 4.124 5.000 . 0 0 "[ . 1 .]" 2
22 2 7 CYS HA 2 11 LEU HB3 3.000 . 5.000 4.178 3.859 4.501 . 0 0 "[ . 1 .]" 2
23 2 9 SER HA 2 12 THR HG1 3.000 . 6.000 3.179 2.748 3.733 . 0 0 "[ . 1 .]" 2
24 2 9 SER H 2 12 THR H 3.000 . 5.400 4.655 4.314 4.879 . 0 0 "[ . 1 .]" 2
25 2 9 SER HA 2 11 LEU HB3 5.000 . 6.000 4.770 4.500 5.065 . 0 0 "[ . 1 .]" 2
26 2 9 SER HA 2 11 LEU HB2 5.000 . 6.000 5.815 5.410 6.024 0.024 4 0 "[ . 1 .]" 2
27 2 9 SER HA 2 12 THR H 3.000 . 5.000 2.988 2.806 3.184 . 0 0 "[ . 1 .]" 2
28 2 9 SER QB 2 12 THR HG1 3.000 . 6.000 4.208 4.073 4.314 . 0 0 "[ . 1 .]" 2
29 2 9 SER HA 2 12 THR HB 3.000 . 4.400 2.442 2.191 2.665 . 0 0 "[ . 1 .]" 2
30 2 10 ASP H 2 10 ASP HB3 2.300 . 3.700 3.610 3.541 3.650 . 0 0 "[ . 1 .]" 2
31 2 10 ASP H 2 10 ASP HB2 2.300 . 2.700 2.464 2.224 2.704 0.004 2 0 "[ . 1 .]" 2
32 2 10 ASP HA 2 13 GLU HB3 3.000 . 3.400 3.451 3.419 3.500 0.100 15 0 "[ . 1 .]" 2
33 2 10 ASP H 2 11 LEU H 3.000 . 3.400 2.838 2.778 2.940 . 0 0 "[ . 1 .]" 2
34 2 10 ASP HA 2 13 GLU H 3.000 . 5.000 3.629 3.435 3.864 . 0 0 "[ . 1 .]" 2
35 2 10 ASP HA 2 13 GLU QG 3.000 . 6.000 3.962 3.555 4.429 . 0 0 "[ . 1 .]" 2
36 2 6 LEU HA 2 11 LEU MD2 3.000 . 6.300 5.309 5.216 5.412 . 0 0 "[ . 1 .]" 2
37 2 11 LEU H 2 12 THR HB 3.000 . 6.000 4.660 4.528 4.788 . 0 0 "[ . 1 .]" 2
38 2 11 LEU H 2 11 LEU HB3 3.000 . 3.400 2.628 2.469 2.765 . 0 0 "[ . 1 .]" 2
39 2 11 LEU H 2 11 LEU HB2 3.000 . 3.400 2.496 2.346 2.629 . 0 0 "[ . 1 .]" 2
40 2 11 LEU H 2 11 LEU MD2 3.000 . 6.000 4.225 4.181 4.284 . 0 0 "[ . 1 .]" 2
41 2 11 LEU H 2 11 LEU MD1 3.000 . 6.000 3.977 3.835 4.088 . 0 0 "[ . 1 .]" 2
42 2 6 LEU HB2 2 11 LEU HA 3.000 . 4.000 3.278 3.038 3.546 . 0 0 "[ . 1 .]" 2
43 2 11 LEU HA 2 14 ALA MB 3.000 . 4.400 2.946 2.593 3.321 . 0 0 "[ . 1 .]" 2
44 2 11 LEU MD2 2 15 LEU QD 3.000 . 6.000 2.949 2.539 3.229 . 0 0 "[ . 1 .]" 2
45 2 7 CYS HB3 2 11 LEU MD2 3.000 . 7.000 5.102 4.861 5.581 . 0 0 "[ . 1 .]" 2
46 2 7 CYS HB2 2 11 LEU MD2 3.000 . 7.000 5.660 5.549 5.751 . 0 0 "[ . 1 .]" 2
47 2 7 CYS HA 2 11 LEU MD2 3.000 . 6.000 3.246 2.979 3.563 . 0 0 "[ . 1 .]" 2
48 2 7 CYS HA 2 11 LEU MD1 3.000 . 5.500 3.925 3.616 4.381 . 0 0 "[ . 1 .]" 2
49 2 11 LEU HA 2 11 LEU HG 3.000 . 4.400 2.999 2.827 3.142 . 0 0 "[ . 1 .]" 2
50 2 11 LEU HA 2 11 LEU MD2 2.700 . 4.800 3.730 3.674 3.778 . 0 0 "[ . 1 .]" 2
51 2 11 LEU HA 2 11 LEU MD1 2.700 . 3.700 1.804 1.746 1.873 . 0 0 "[ . 1 .]" 2
52 2 6 LEU MD1 2 11 LEU HA 3.000 . 6.500 3.786 2.479 4.231 . 0 0 "[ . 1 .]" 2
53 2 6 LEU MD2 2 11 LEU HA 3.000 . 6.500 3.071 2.646 4.214 . 0 0 "[ . 1 .]" 2
54 2 11 LEU HA 2 12 THR H 3.000 . 5.000 3.571 3.536 3.603 . 0 0 "[ . 1 .]" 2
55 2 11 LEU HG 2 15 LEU QD 3.000 . 4.000 2.282 1.731 2.963 . 0 0 "[ . 1 .]" 2
56 2 11 LEU MD1 2 15 LEU QD 3.000 . 7.000 3.122 2.439 3.726 . 0 0 "[ . 1 .]" 2
57 2 12 THR HA 2 15 LEU QD 3.000 . 4.400 2.857 2.461 3.456 . 0 0 "[ . 1 .]" 2
58 2 12 THR H 2 13 GLU H 3.000 . 3.400 2.705 2.543 2.853 . 0 0 "[ . 1 .]" 2
59 2 12 THR H 2 12 THR HB 3.000 . 4.400 2.510 2.399 2.627 . 0 0 "[ . 1 .]" 2
60 2 12 THR H 2 12 THR HG1 3.000 . 4.400 3.063 1.953 3.371 . 0 0 "[ . 1 .]" 2
61 2 11 LEU HB3 2 12 THR HA 3.000 . 5.000 4.187 4.036 4.359 . 0 0 "[ . 1 .]" 2
62 2 11 LEU HB2 2 12 THR HA 3.000 . 6.000 5.629 5.573 5.676 . 0 0 "[ . 1 .]" 2
63 2 12 THR HA 2 15 LEU QB 3.000 . 4.400 2.102 1.941 2.354 . 0 0 "[ . 1 .]" 2
64 2 12 THR HA 2 15 LEU HG 3.000 . 5.000 4.251 3.981 4.636 . 0 0 "[ . 1 .]" 2
65 2 12 THR H 2 13 GLU HA 3.000 . 5.500 5.333 5.197 5.458 . 0 0 "[ . 1 .]" 2
66 2 11 LEU MD2 2 12 THR HA 3.000 . 7.000 5.035 4.900 5.238 . 0 0 "[ . 1 .]" 2
67 2 11 LEU MD1 2 12 THR HA 3.000 . 6.700 4.951 4.646 5.240 . 0 0 "[ . 1 .]" 2
68 1 2 ILE MD 2 12 THR HG1 3.000 . 7.000 7.303 6.420 8.055 1.055 15 6 "[ **. ** - +]" 2
69 2 13 GLU HA 2 13 GLU QG 3.000 . 4.400 2.043 1.897 2.156 . 0 0 "[ . 1 .]" 2
70 2 13 GLU HA 2 16 TYR QB 2.700 . 3.400 2.710 2.581 2.810 . 0 0 "[ . 1 .]" 2
71 2 13 GLU HA 2 17 LEU HB3 3.000 . 6.500 6.201 5.669 6.516 0.016 3 0 "[ . 1 .]" 2
72 2 13 GLU HA 2 17 LEU HB2 3.000 . 6.500 4.867 4.426 5.137 . 0 0 "[ . 1 .]" 2
73 2 13 GLU QG 2 16 TYR QD 3.000 . 6.500 5.093 4.359 5.478 . 0 0 "[ . 1 .]" 2
74 2 14 ALA HA 2 17 LEU MD1 3.000 . 8.000 4.177 3.835 5.257 . 0 0 "[ . 1 .]" 2
75 2 14 ALA HA 2 17 LEU MD2 3.000 . 7.500 5.015 3.879 5.277 . 0 0 "[ . 1 .]" 2
76 2 14 ALA H 2 14 ALA MB 2.700 . 3.700 2.193 2.050 2.258 . 0 0 "[ . 1 .]" 2
77 2 14 ALA H 2 16 TYR QB 3.000 . 5.500 4.682 4.526 4.838 . 0 0 "[ . 1 .]" 2
78 2 13 GLU HB3 2 14 ALA H 3.000 . 3.400 2.549 1.951 2.955 . 0 0 "[ . 1 .]" 2
79 2 13 GLU HB2 2 14 ALA H 3.000 . 3.400 2.848 2.612 3.025 . 0 0 "[ . 1 .]" 2
80 2 14 ALA HA 2 15 LEU QB 3.000 . 5.700 5.265 5.187 5.349 . 0 0 "[ . 1 .]" 2
81 2 14 ALA HA 2 17 LEU H 3.000 . 5.000 3.319 3.049 3.519 . 0 0 "[ . 1 .]" 2
82 2 14 ALA HA 2 17 LEU HB3 3.000 . 5.000 3.141 2.412 3.406 . 0 0 "[ . 1 .]" 2
83 2 14 ALA HA 2 17 LEU HB2 3.000 . 5.000 3.319 3.003 3.647 . 0 0 "[ . 1 .]" 2
84 2 15 LEU H 2 15 LEU QB 2.700 . 3.700 2.197 2.069 2.345 . 0 0 "[ . 1 .]" 2
85 2 15 LEU H 2 15 LEU HG 3.000 . 4.400 2.838 2.468 3.327 . 0 0 "[ . 1 .]" 2
86 2 15 LEU H 2 15 LEU QD 3.000 . 6.000 3.368 3.229 3.549 . 0 0 "[ . 1 .]" 2
87 2 15 LEU H 2 18 VAL HB 3.000 . 6.500 6.341 6.174 6.471 . 0 0 "[ . 1 .]" 2
88 2 13 GLU HB2 2 15 LEU H 3.000 . 5.300 5.333 5.241 5.385 0.085 4 0 "[ . 1 .]" 2
89 2 12 THR HA 2 15 LEU H 3.000 . 4.000 3.577 3.356 3.720 . 0 0 "[ . 1 .]" 2
90 2 15 LEU HA 2 18 VAL MG1 3.000 . 6.000 3.891 1.930 4.139 . 0 0 "[ . 1 .]" 2
91 2 15 LEU HA 2 15 LEU HG 3.000 . 3.400 2.664 2.458 2.874 . 0 0 "[ . 1 .]" 2
92 2 15 LEU HA 2 15 LEU QD 3.000 . 3.700 1.971 1.818 2.249 . 0 0 "[ . 1 .]" 2
93 2 15 LEU QB 2 15 LEU QD 2.700 . 4.700 1.906 1.832 1.994 . 0 0 "[ . 1 .]" 2
94 2 14 ALA H 2 15 LEU H 3.000 . 3.400 2.839 2.708 2.986 . 0 0 "[ . 1 .]" 2
95 2 14 ALA MB 2 15 LEU H 3.000 . 4.400 2.209 2.042 2.451 . 0 0 "[ . 1 .]" 2
96 2 12 THR HA 2 16 TYR H 2.700 . 3.400 3.198 2.962 3.386 . 0 0 "[ . 1 .]" 2
97 2 12 THR HB 2 16 TYR H 3.000 . 5.000 5.054 5.020 5.094 0.094 6 0 "[ . 1 .]" 2
98 2 16 TYR H 2 16 TYR QB 2.700 . 3.700 2.091 2.059 2.174 . 0 0 "[ . 1 .]" 2
99 2 12 THR HG1 2 16 TYR QD 3.000 . 6.400 2.390 2.109 3.584 . 0 0 "[ . 1 .]" 2
100 2 12 THR HB 2 16 TYR QD 3.000 . 8.500 4.900 4.511 6.166 . 0 0 "[ . 1 .]" 2
101 2 16 TYR QD 2 20 GLY QA 3.000 . 6.000 3.215 2.275 4.427 . 0 0 "[ . 1 .]" 2
102 2 13 GLU HA 2 16 TYR QD 3.000 . 4.700 4.256 3.609 4.631 . 0 0 "[ . 1 .]" 2
103 2 12 THR HG1 2 16 TYR QE 3.000 . 6.400 3.866 3.590 4.667 . 0 0 "[ . 1 .]" 2
104 2 16 TYR QE 2 17 LEU HA 3.000 . 7.000 5.896 5.425 6.454 . 0 0 "[ . 1 .]" 2
105 2 16 TYR QD 2 17 LEU HB3 3.000 . 8.000 6.076 5.713 6.600 . 0 0 "[ . 1 .]" 2
106 2 16 TYR QD 2 17 LEU HB2 3.000 . 8.000 4.976 4.564 5.566 . 0 0 "[ . 1 .]" 2
107 2 16 TYR QD 2 17 LEU HA 3.000 . 7.000 3.911 3.422 5.063 . 0 0 "[ . 1 .]" 2
108 2 16 TYR QD 2 17 LEU MD1 3.000 . 8.500 5.845 4.372 6.478 . 0 0 "[ . 1 .]" 2
109 2 16 TYR QD 2 17 LEU MD2 3.000 . 8.500 5.311 3.909 6.243 . 0 0 "[ . 1 .]" 2
110 2 16 TYR H 2 17 LEU H 2.700 . 3.400 2.814 2.591 2.953 . 0 0 "[ . 1 .]" 2
111 2 15 LEU QD 2 16 TYR HA 3.000 . 7.000 4.694 4.336 4.846 . 0 0 "[ . 1 .]" 2
112 2 16 TYR HA 2 19 CYS H 3.000 . 5.000 4.391 4.195 4.578 . 0 0 "[ . 1 .]" 2
113 1 2 ILE MD 2 16 TYR QB 3.000 . 6.400 9.213 8.411 9.792 3.392 10 15 [*******-*+*****] 2
114 2 13 GLU HB3 2 16 TYR QB 3.000 . 6.000 4.872 4.708 5.003 . 0 0 "[ . 1 .]" 2
115 2 13 GLU HB2 2 16 TYR QB 3.000 . 6.000 5.075 4.990 5.169 . 0 0 "[ . 1 .]" 2
116 2 13 GLU HB3 2 16 TYR QD 3.000 . 8.000 6.657 6.317 6.931 . 0 0 "[ . 1 .]" 2
117 2 13 GLU HB2 2 16 TYR QD 3.000 . 8.000 6.599 6.162 6.923 . 0 0 "[ . 1 .]" 2
118 2 16 TYR QB 2 18 VAL H 3.000 . 6.000 4.996 4.920 5.065 . 0 0 "[ . 1 .]" 2
119 2 16 TYR QB 2 17 LEU H 3.000 . 4.400 2.675 2.481 2.853 . 0 0 "[ . 1 .]" 2
120 2 17 LEU H 2 17 LEU HB3 3.000 . 4.400 2.845 2.526 3.011 . 0 0 "[ . 1 .]" 2
121 2 17 LEU H 2 17 LEU HB2 3.000 . 4.400 2.408 2.295 2.757 . 0 0 "[ . 1 .]" 2
122 2 17 LEU H 2 17 LEU MD1 3.000 . 6.000 4.300 4.051 4.480 . 0 0 "[ . 1 .]" 2
123 2 17 LEU H 2 17 LEU MD2 3.000 . 6.000 4.127 3.719 4.418 . 0 0 "[ . 1 .]" 2
124 2 17 LEU H 2 17 LEU HG 3.000 . 4.400 4.335 4.174 4.581 0.181 15 0 "[ . 1 .]" 2
125 2 17 LEU HA 2 17 LEU HG 3.000 . 3.400 2.575 2.318 3.549 0.149 15 0 "[ . 1 .]" 2
126 2 17 LEU HA 2 17 LEU MD1 3.000 . 4.400 3.450 1.832 3.718 . 0 0 "[ . 1 .]" 2
127 2 17 LEU HA 2 17 LEU MD2 3.000 . 4.400 2.298 1.799 3.649 . 0 0 "[ . 1 .]" 2
128 2 17 LEU HB3 2 17 LEU MD1 2.700 . 5.700 2.384 2.215 3.185 . 0 0 "[ . 1 .]" 2
129 2 17 LEU HB3 2 17 LEU MD2 2.700 . 5.700 2.451 2.263 3.184 . 0 0 "[ . 1 .]" 2
130 2 17 LEU HB2 2 17 LEU MD1 2.700 . 5.700 2.497 2.290 3.191 . 0 0 "[ . 1 .]" 2
131 2 17 LEU HB2 2 17 LEU MD2 2.700 . 5.700 3.021 2.304 3.200 . 0 0 "[ . 1 .]" 2
132 2 15 LEU QD 2 18 VAL HB 3.000 . 5.700 4.060 3.856 4.602 . 0 0 "[ . 1 .]" 2
133 2 17 LEU MD1 2 18 VAL HA 3.000 . 6.000 4.590 2.652 4.948 . 0 0 "[ . 1 .]" 2
134 2 17 LEU MD2 2 18 VAL HA 3.000 . 6.000 3.556 2.828 5.001 . 0 0 "[ . 1 .]" 2
135 2 15 LEU HA 2 18 VAL H 3.000 . 3.700 3.707 3.417 3.761 0.061 13 0 "[ . 1 .]" 2
136 2 18 VAL H 2 20 GLY H 3.000 . 5.000 4.904 4.651 5.014 0.014 15 0 "[ . 1 .]" 2
137 2 18 VAL H 2 18 VAL HB 2.700 . 3.700 3.584 3.537 3.598 . 0 0 "[ . 1 .]" 2
138 2 17 LEU HB3 2 18 VAL H 3.000 . 3.400 2.292 2.086 2.483 . 0 0 "[ . 1 .]" 2
139 2 18 VAL H 2 18 VAL MG1 3.000 . 4.400 2.847 1.758 2.992 . 0 0 "[ . 1 .]" 2
140 2 18 VAL H 2 18 VAL MG2 2.700 . 3.700 1.887 1.774 2.973 . 0 0 "[ . 1 .]" 2
141 2 18 VAL HA 2 18 VAL MG1 3.000 . 4.400 2.090 1.913 2.647 . 0 0 "[ . 1 .]" 2
142 2 18 VAL HA 2 18 VAL MG2 2.700 . 3.700 3.085 3.067 3.159 . 0 0 "[ . 1 .]" 2
143 2 17 LEU H 2 18 VAL H 3.000 . 3.400 2.607 2.350 2.866 . 0 0 "[ . 1 .]" 2
144 2 16 TYR H 2 18 VAL H 3.000 . 5.000 4.667 4.347 4.857 . 0 0 "[ . 1 .]" 2
145 2 19 CYS H 2 19 CYS QB 3.000 . 3.400 2.895 2.601 2.949 . 0 0 "[ . 1 .]" 2
146 2 18 VAL HA 2 19 CYS H 3.000 . 3.400 3.507 3.434 3.549 0.149 15 0 "[ . 1 .]" 2
147 2 15 LEU HA 2 19 CYS H 3.000 . 3.700 3.784 3.495 3.911 0.211 15 0 "[ . 1 .]" 2
148 2 18 VAL HB 2 19 CYS H 3.000 . 3.400 3.104 2.916 3.918 0.518 8 1 "[ . + 1 .]" 2
149 2 18 VAL MG1 2 19 CYS HA 3.000 . 7.000 5.167 5.096 5.226 . 0 0 "[ . 1 .]" 2
150 2 18 VAL MG2 2 19 CYS HA 3.000 . 7.000 4.368 2.995 4.507 . 0 0 "[ . 1 .]" 2
151 2 18 VAL MG1 2 19 CYS H 3.000 . 6.000 4.041 3.225 4.210 . 0 0 "[ . 1 .]" 2
152 2 18 VAL MG2 2 19 CYS H 3.000 . 6.000 2.140 2.056 2.305 . 0 0 "[ . 1 .]" 2
153 2 18 VAL MG1 2 19 CYS QB 3.000 . 8.000 5.568 5.111 5.701 . 0 0 "[ . 1 .]" 2
154 2 18 VAL MG2 2 19 CYS QB 3.000 . 6.000 4.076 3.351 4.240 . 0 0 "[ . 1 .]" 2
155 2 18 VAL H 2 19 CYS H 3.000 . 3.400 2.927 2.730 3.003 . 0 0 "[ . 1 .]" 2
156 2 19 CYS H 2 20 GLY H 3.000 . 3.400 2.631 2.462 2.785 . 0 0 "[ . 1 .]" 2
157 2 19 CYS QB 2 20 GLY H 3.000 . 3.400 1.972 1.899 2.157 . 0 0 "[ . 1 .]" 2
158 2 16 TYR HA 2 20 GLY H 3.000 . 5.000 3.334 3.020 3.654 . 0 0 "[ . 1 .]" 2
159 2 20 GLY QA 2 21 GLU H 2.500 . 5.000 2.198 2.153 2.284 . 0 0 "[ . 1 .]" 2
160 2 21 GLU HA 2 21 GLU QG 3.000 . 4.400 2.536 2.254 3.064 . 0 0 "[ . 1 .]" 2
161 2 21 GLU HB3 2 22 ARG HA 3.000 . 4.800 4.666 4.493 4.818 0.018 13 0 "[ . 1 .]" 2
162 2 21 GLU HB2 2 22 ARG HA 3.000 . 4.400 4.378 4.260 4.420 0.020 2 0 "[ . 1 .]" 2
163 2 19 CYS HA 2 22 ARG HB3 3.000 . 5.000 3.771 3.293 4.596 . 0 0 "[ . 1 .]" 2
164 2 19 CYS HA 2 22 ARG HB2 3.000 . 5.000 2.340 1.916 3.026 . 0 0 "[ . 1 .]" 2
165 2 22 ARG H 2 22 ARG QG 2.700 . 3.700 2.443 1.931 3.530 . 0 0 "[ . 1 .]" 2
166 2 22 ARG HB3 2 22 ARG HE 3.000 . 6.000 4.115 3.564 4.625 . 0 0 "[ . 1 .]" 2
167 2 22 ARG HB2 2 22 ARG HE 3.000 . 6.000 3.935 2.975 4.404 . 0 0 "[ . 1 .]" 2
168 2 22 ARG HE 2 22 ARG QG 3.000 . 4.400 2.334 2.078 3.057 . 0 0 "[ . 1 .]" 2
169 2 22 ARG HA 2 22 ARG QG 3.000 . 3.400 2.750 2.250 3.014 . 0 0 "[ . 1 .]" 2
170 2 22 ARG H 2 22 ARG HE 3.000 . 3.400 3.258 2.795 3.433 0.033 8 0 "[ . 1 .]" 2
171 2 19 CYS QB 2 22 ARG HA 3.000 . 5.000 4.227 3.759 4.393 . 0 0 "[ . 1 .]" 2
172 1 1 GLY QA 1 2 ILE HA 3.000 . 5.000 3.908 3.727 4.178 . 0 0 "[ . 1 .]" 2
173 1 1 GLY QA 1 2 ILE H 2.700 . 3.700 2.354 2.042 2.824 . 0 0 "[ . 1 .]" 2
174 1 1 GLY QA 1 2 ILE MD 3.000 . 6.000 5.137 4.649 5.558 . 0 0 "[ . 1 .]" 2
175 1 2 ILE MD 1 4 GLU HA 3.000 . 7.000 7.290 5.908 8.693 1.693 12 7 "[ **. * +*-*]" 2
176 1 2 ILE MD 2 15 LEU HA 3.000 . 7.000 6.486 5.973 7.046 0.046 10 0 "[ . 1 .]" 2
177 1 2 ILE MD 2 12 THR HA 3.000 . 6.000 7.228 6.193 8.003 2.003 15 12 "[ *****- *****+]" 2
178 1 2 ILE HA 2 15 LEU QD 3.000 . 7.000 6.287 5.346 7.183 0.183 5 0 "[ . 1 .]" 2
179 1 2 ILE MD 2 15 LEU QD 2.700 . 5.700 3.189 2.760 3.541 . 0 0 "[ . 1 .]" 2
180 1 2 ILE MD 2 15 LEU QB 3.000 . 5.400 5.725 5.192 6.156 0.756 11 5 "[ - . *+ **]" 2
181 1 2 ILE MD 2 19 CYS QB 3.000 . 6.000 8.589 7.942 9.058 3.058 6 15 [*****+***-*****] 2
182 1 2 ILE MD 1 3 VAL HA 3.000 . 7.000 4.352 2.552 6.075 . 0 0 "[ . 1 .]" 2
183 1 2 ILE MD 2 16 TYR HA 3.000 . 4.300 9.735 9.294 10.220 5.920 11 15 [*******-**+****] 2
184 1 2 ILE H 1 3 VAL H 3.000 . 5.000 2.615 2.073 3.170 . 0 0 "[ . 1 .]" 2
185 1 2 ILE H 1 2 ILE MD 3.000 . 5.400 3.571 3.393 3.974 . 0 0 "[ . 1 .]" 2
186 1 2 ILE HA 1 3 VAL H 2.700 . 2.700 3.479 3.295 3.590 0.890 4 15 [***+**-********] 2
187 1 2 ILE MD 1 3 VAL H 3.000 . 5.400 3.987 2.925 5.021 . 0 0 "[ . 1 .]" 2
188 2 12 THR HB 2 13 GLU H 3.000 . 5.000 2.398 2.223 2.571 . 0 0 "[ . 1 .]" 2
189 1 4 GLU H 1 4 GLU QB 3.000 . 5.000 2.300 2.098 2.817 . 0 0 "[ . 1 .]" 2
190 1 4 GLU QB 2 11 LEU MD2 3.000 . 7.000 5.955 5.742 6.166 . 0 0 "[ . 1 .]" 2
191 1 4 GLU QB 2 15 LEU QD 3.000 . 5.000 8.678 8.176 9.082 4.082 15 15 [**-***********+] 2
192 1 4 GLU HA 2 11 LEU MD2 3.000 . 7.000 5.524 5.320 5.815 . 0 0 "[ . 1 .]" 2
193 1 4 GLU HA 2 15 LEU QD 3.000 . 6.000 8.857 8.501 9.388 3.388 13 15 [*********-**+**] 2
194 1 4 GLU HA 1 6 CYS H 3.000 . 5.000 4.058 3.782 4.484 . 0 0 "[ . 1 .]" 2
195 1 8 THR H 1 8 THR HB 3.000 . 3.400 3.326 2.522 3.658 0.258 14 0 "[ . 1 .]" 2
196 1 7 CYS QB 1 8 THR H 3.000 . 5.000 1.877 1.822 1.984 . 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 248
_Distance_constraint_stats_list.Viol_total 5020.662
_Distance_constraint_stats_list.Viol_max 19.189
_Distance_constraint_stats_list.Viol_rms 3.4463
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8926
_Distance_constraint_stats_list.Viol_average_violations_only 1.3496
_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 265.212 19.189 6 15 [*-***+*********]
2 7 CYS 0.510 0.067 3 0 "[ . 1 .]"
2 8 GLY 8.939 0.709 5 6 "[ **+ - 1 * *]"
2 9 SER 15.782 0.764 15 14 "[** *****-*****+]"
2 10 ASP 2.280 0.376 8 0 "[ . 1 .]"
2 11 LEU 14.662 0.759 13 13 "[*****-***1* +**]"
2 12 THR 25.294 0.916 13 15 [*******-****+**]
2 13 GLU 13.995 0.764 15 14 "[** *****-*****+]"
2 14 ALA 12.085 0.842 8 12 "[***** +*- ****]"
2 15 LEU 11.667 0.759 13 12 "[** **-***1* +**]"
2 16 TYR 18.605 0.916 13 15 [*******-****+**]
2 17 LEU 1.912 0.415 15 0 "[ . 1 .]"
2 18 VAL 10.314 0.842 8 12 "[***** +*- ****]"
2 19 CYS 2.286 0.340 5 0 "[ . 1 .]"
2 20 GLY 265.879 19.189 6 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 2.632 2.574 2.667 0.067 3 0 "[ . 1 .]" 3
2 2 7 CYS O 2 10 ASP N . 2.700 3.300 3.009 2.903 3.140 . 0 0 "[ . 1 .]" 3
3 2 8 GLY O 2 11 LEU H . 2.300 2.600 2.033 1.591 2.455 0.709 5 2 "[ - + 1 .]" 3
4 2 8 GLY O 2 11 LEU N . 2.700 3.300 2.756 2.435 3.101 0.265 4 0 "[ . 1 .]" 3
5 2 9 SER O 2 12 THR H . 2.300 2.600 2.204 1.815 2.600 0.485 3 0 "[ . 1 .]" 3
6 2 9 SER O 2 12 THR N . 2.700 3.300 2.589 2.429 2.795 0.271 3 0 "[ . 1 .]" 3
7 2 8 GLY O 2 12 THR H . 2.300 2.600 2.115 1.600 2.421 0.700 15 4 "[ *. - 1 * +]" 3
8 2 8 GLY O 2 12 THR N . 2.700 3.300 3.029 2.527 3.322 0.173 15 0 "[ . 1 .]" 3
9 2 9 SER O 2 13 GLU H . 2.300 2.600 1.623 1.536 1.843 0.764 15 14 "[** *****-*****+]" 3
10 2 9 SER O 2 13 GLU N . 2.700 3.300 2.576 2.489 2.778 0.211 7 0 "[ . 1 .]" 3
11 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.200 1.924 2.378 0.376 8 0 "[ . 1 .]" 3
12 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.152 2.873 3.326 0.026 3 0 "[ . 1 .]" 3
13 2 11 LEU O 2 15 LEU H . 2.300 2.600 1.745 1.541 2.001 0.759 13 12 "[** **-***1* +**]" 3
14 2 11 LEU O 2 15 LEU N . 2.700 3.300 2.670 2.463 2.909 0.237 13 0 "[ . 1 .]" 3
15 2 12 THR O 2 16 TYR H . 2.300 2.600 1.431 1.384 1.555 0.916 13 15 [*******-****+**] 3
16 2 12 THR O 2 16 TYR N . 2.700 3.300 2.373 2.315 2.409 0.385 4 0 "[ . 1 .]" 3
17 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.190 1.885 2.416 0.415 15 0 "[ . 1 .]" 3
18 2 13 GLU O 2 17 LEU N . 2.700 3.300 2.990 2.695 3.168 0.005 15 0 "[ . 1 .]" 3
19 2 14 ALA O 2 18 VAL H . 2.300 2.600 1.703 1.458 1.859 0.842 8 12 "[***** +*- ****]" 3
20 2 14 ALA O 2 18 VAL N . 2.700 3.300 2.621 2.417 2.760 0.283 8 0 "[ . 1 .]" 3
21 2 15 LEU O 2 19 CYS H . 2.300 2.600 2.165 1.960 2.369 0.340 5 0 "[ . 1 .]" 3
22 2 15 LEU O 2 19 CYS N . 2.700 3.300 3.125 2.896 3.333 0.033 13 0 "[ . 1 .]" 3
23 1 1 GLY N 2 20 GLY O . 2.700 3.300 20.981 19.914 22.489 19.189 6 15 [*-***+*********] 3
24 2 16 TYR O 2 20 GLY H . 2.300 2.600 2.477 2.077 2.643 0.223 11 0 "[ . 1 .]" 3
25 2 16 TYR O 2 20 GLY N . 2.700 3.300 2.836 2.431 3.122 0.269 11 0 "[ . 1 .]" 3
stop_
save_
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