NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401422 |
1vkt   |
1760 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vkt
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 47
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 4.091
_Distance_constraint_stats_list.Viol_max 0.129
_Distance_constraint_stats_list.Viol_rms 0.0077
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0341
_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 0.005 0.005 2 0 "[ . 1]"
1 2 ILE 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.005 0.005 2 0 "[ . 1]"
1 4 GLU 0.000 0.000 . 0 "[ . 1]"
1 5 GLN 0.000 0.000 . 0 "[ . 1]"
1 6 SER 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.000 0.000 . 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 ILE 0.000 0.000 . 0 "[ . 1]"
1 11 SER 0.000 0.000 . 0 "[ . 1]"
1 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.129 0.129 1 0 "[ . 1]"
1 14 TYR 0.000 0.000 . 0 "[ . 1]"
1 15 GLN 0.129 0.129 1 0 "[ . 1]"
1 16 LEU 0.000 0.000 . 0 "[ . 1]"
1 17 GLU 0.000 0.000 . 0 "[ . 1]"
1 18 ASN 0.000 0.000 . 0 "[ . 1]"
1 19 TYR 0.000 0.000 . 0 "[ . 1]"
1 20 CYS 0.000 0.000 . 0 "[ . 1]"
1 21 ASN 0.000 0.000 . 0 "[ . 1]"
2 1 PHE 0.009 0.009 8 0 "[ . 1]"
2 2 VAL 0.000 0.000 . 0 "[ . 1]"
2 3 ASN 0.049 0.030 2 0 "[ . 1]"
2 4 GLN 0.000 0.000 . 0 "[ . 1]"
2 5 HIS 0.040 0.030 2 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 0.000 0.000 . 0 "[ . 1]"
2 22 ARG 0.102 0.046 7 0 "[ . 1]"
2 23 GLY 0.124 0.073 8 0 "[ . 1]"
2 24 PHE 0.102 0.046 7 0 "[ . 1]"
2 25 PHE 0.124 0.073 8 0 "[ . 1]"
2 26 TYR 0.000 0.000 . 0 "[ . 1]"
2 27 THR 0.000 0.000 . 0 "[ . 1]"
2 28 LYS 0.000 0.000 . 0 "[ . 1]"
2 29 PRO 0.000 0.000 . 0 "[ . 1]"
2 30 THR 0.000 0.000 . 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 1 1 GLY CA 1 3 VAL CA . 4.700 7.200 6.647 5.694 7.205 0.005 2 0 "[ . 1]" 1
2 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 6.086 5.069 6.864 . 0 0 "[ . 1]" 1
3 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.485 5.053 6.119 . 0 0 "[ . 1]" 1
4 1 4 GLU CA 1 6 SER CA . 4.700 7.200 6.739 6.414 7.023 . 0 0 "[ . 1]" 1
5 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.427 5.146 5.743 . 0 0 "[ . 1]" 1
6 1 6 SER CA 1 8 THR CA . 4.700 7.200 4.903 4.749 5.167 . 0 0 "[ . 1]" 1
7 1 7 CYS CA 1 9 SER CA . 4.700 7.200 6.063 5.130 6.672 . 0 0 "[ . 1]" 1
8 1 8 THR CA 1 10 ILE CA . 4.700 7.200 5.203 4.845 5.493 . 0 0 "[ . 1]" 1
9 1 9 SER CA 1 11 SER CA . 4.700 7.200 6.218 5.699 6.785 . 0 0 "[ . 1]" 1
10 1 10 ILE CA 1 12 SER CA . 4.700 7.200 5.288 4.819 5.745 . 0 0 "[ . 1]" 1
11 1 11 SER CA 1 13 LEU CA . 4.700 7.200 6.241 5.888 6.517 . 0 0 "[ . 1]" 1
12 1 12 SER CA 1 14 TYR CA . 4.700 7.200 5.178 4.881 5.685 . 0 0 "[ . 1]" 1
13 1 13 LEU CA 1 15 GLN CA . 4.700 7.200 4.889 4.571 5.085 0.129 1 0 "[ . 1]" 1
14 1 14 TYR CA 1 16 LEU CA . 4.700 7.200 5.297 5.120 5.411 . 0 0 "[ . 1]" 1
15 1 15 GLN CA 1 17 GLU CA . 4.700 7.200 5.146 5.052 5.235 . 0 0 "[ . 1]" 1
16 1 16 LEU CA 1 18 ASN CA . 4.700 7.200 5.206 5.170 5.252 . 0 0 "[ . 1]" 1
17 1 17 GLU CA 1 19 TYR CA . 4.700 7.200 5.484 5.152 5.788 . 0 0 "[ . 1]" 1
18 1 18 ASN CA 1 20 CYS CA . 4.700 7.200 5.451 5.154 5.609 . 0 0 "[ . 1]" 1
19 1 19 TYR CA 1 21 ASN CA . 4.700 7.200 6.359 5.886 7.060 . 0 0 "[ . 1]" 1
20 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.647 5.749 7.209 0.009 8 0 "[ . 1]" 1
21 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 6.643 6.344 7.134 . 0 0 "[ . 1]" 1
22 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.796 6.208 7.230 0.030 2 0 "[ . 1]" 1
23 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.095 5.671 6.647 . 0 0 "[ . 1]" 1
24 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.423 6.102 6.710 . 0 0 "[ . 1]" 1
25 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.447 5.528 6.689 . 0 0 "[ . 1]" 1
26 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.221 6.021 6.427 . 0 0 "[ . 1]" 1
27 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.470 5.241 5.610 . 0 0 "[ . 1]" 1
28 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.696 5.581 5.809 . 0 0 "[ . 1]" 1
29 2 10 ASP CA 2 12 VAL CA . 4.700 7.200 5.207 4.963 5.470 . 0 0 "[ . 1]" 1
30 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.795 5.555 6.186 . 0 0 "[ . 1]" 1
31 2 12 VAL CA 2 14 ALA CA . 4.700 7.200 5.355 5.185 5.510 . 0 0 "[ . 1]" 1
32 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.114 4.887 5.251 . 0 0 "[ . 1]" 1
33 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.139 5.025 5.344 . 0 0 "[ . 1]" 1
34 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.420 4.902 5.736 . 0 0 "[ . 1]" 1
35 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.461 5.298 5.710 . 0 0 "[ . 1]" 1
36 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.942 5.749 6.060 . 0 0 "[ . 1]" 1
37 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 6.207 5.761 6.627 . 0 0 "[ . 1]" 1
38 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.118 4.835 5.382 . 0 0 "[ . 1]" 1
39 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.728 5.472 6.010 . 0 0 "[ . 1]" 1
40 2 21 GLU CA 2 23 GLY CA . 4.700 7.200 5.570 5.173 6.315 . 0 0 "[ . 1]" 1
41 2 22 ARG CA 2 24 PHE CA . 4.700 7.200 7.118 6.858 7.246 0.046 7 0 "[ . 1]" 1
42 2 23 GLY CA 2 25 PHE CA . 4.700 7.200 7.103 6.712 7.273 0.073 8 0 "[ . 1]" 1
43 2 24 PHE CA 2 26 TYR CA . 4.700 7.200 6.387 5.993 6.790 . 0 0 "[ . 1]" 1
44 2 25 PHE CA 2 27 THR CA . 4.700 7.200 6.387 5.391 6.958 . 0 0 "[ . 1]" 1
45 2 26 TYR CA 2 28 LYS CA . 4.700 7.200 6.609 5.867 7.125 . 0 0 "[ . 1]" 1
46 2 27 THR CA 2 29 PRO CA . 4.700 7.200 6.469 5.544 6.961 . 0 0 "[ . 1]" 1
47 2 28 LYS CA 2 30 THR CA . 4.700 7.200 6.153 5.605 6.782 . 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 245
_Distance_constraint_stats_list.Viol_count 247
_Distance_constraint_stats_list.Viol_total 277.038
_Distance_constraint_stats_list.Viol_max 0.527
_Distance_constraint_stats_list.Viol_rms 0.0442
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.1122
_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 2 ILE 0.191 0.146 4 0 "[ . 1]"
1 3 VAL 0.642 0.151 4 0 "[ . 1]"
1 4 GLU 0.218 0.151 4 0 "[ . 1]"
1 5 GLN 1.024 0.134 3 0 "[ . 1]"
1 6 SER 3.584 0.376 10 0 "[ . 1]"
1 7 CYS 0.053 0.053 10 0 "[ . 1]"
1 8 THR 1.711 0.376 10 0 "[ . 1]"
1 9 SER 0.046 0.046 6 0 "[ . 1]"
1 10 ILE 0.534 0.144 10 0 "[ . 1]"
1 11 SER 0.434 0.144 10 0 "[ . 1]"
1 12 SER 3.172 0.477 1 0 "[ . 1]"
1 13 LEU 0.482 0.180 7 0 "[ . 1]"
1 14 TYR 1.195 0.180 7 0 "[ . 1]"
1 15 GLN 4.351 0.477 1 0 "[ . 1]"
1 16 LEU 2.016 0.215 4 0 "[ . 1]"
1 17 GLU 0.703 0.095 6 0 "[ . 1]"
1 18 ASN 0.133 0.053 7 0 "[ . 1]"
1 19 TYR 0.964 0.215 4 0 "[ . 1]"
1 20 CYS 0.344 0.095 6 0 "[ . 1]"
1 21 ASN 0.128 0.111 8 0 "[ . 1]"
2 1 PHE 0.000 0.000 . 0 "[ . 1]"
2 2 VAL 0.080 0.052 2 0 "[ . 1]"
2 3 ASN 0.177 0.055 2 0 "[ . 1]"
2 4 GLN 0.178 0.055 2 0 "[ . 1]"
2 5 HIS 1.419 0.209 2 0 "[ . 1]"
2 6 LEU 1.023 0.137 6 0 "[ . 1]"
2 7 CYS 1.198 0.176 1 0 "[ . 1]"
2 8 GLY 0.176 0.176 1 0 "[ . 1]"
2 9 SER 3.075 0.294 1 0 "[ . 1]"
2 10 ASP 1.606 0.183 9 0 "[ . 1]"
2 11 LEU 0.316 0.058 7 0 "[ . 1]"
2 12 VAL 3.117 0.294 1 0 "[ . 1]"
2 13 GLU 1.879 0.151 9 0 "[ . 1]"
2 14 ALA 2.048 0.149 7 0 "[ . 1]"
2 15 LEU 3.903 0.514 2 1 "[ + . 1]"
2 16 TYR 0.000 0.000 . 0 "[ . 1]"
2 17 LEU 0.224 0.110 7 0 "[ . 1]"
2 18 VAL 5.478 0.514 2 1 "[ + . 1]"
2 19 CYS 2.852 0.361 2 0 "[ . 1]"
2 20 GLY 0.000 0.000 . 0 "[ . 1]"
2 21 GLU 0.366 0.149 8 0 "[ . 1]"
2 22 ARG 0.366 0.149 8 0 "[ . 1]"
2 23 GLY 0.000 0.000 . 0 "[ . 1]"
2 24 PHE 0.148 0.111 8 0 "[ . 1]"
2 25 PHE 0.659 0.527 4 1 "[ +. 1]"
2 26 TYR 1.069 0.527 4 1 "[ +. 1]"
2 27 THR 1.233 0.418 10 0 "[ . 1]"
2 28 LYS 0.803 0.332 4 0 "[ . 1]"
2 29 PRO 0.045 0.023 8 0 "[ . 1]"
2 30 THR 0.045 0.023 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 1 2 ILE HA 1 3 VAL H 2.700 . 2.700 2.524 2.203 2.846 0.146 4 0 "[ . 1]" 2
2 1 2 ILE MG 1 19 TYR QE 4.300 . 7.300 4.511 3.220 5.391 . 0 0 "[ . 1]" 2
3 1 3 VAL HB 1 4 GLU H 4.300 . 4.300 3.598 1.811 4.451 0.151 4 0 "[ . 1]" 2
4 1 3 VAL HA 1 5 GLN H 3.400 . 3.400 3.217 2.793 3.520 0.120 2 0 "[ . 1]" 2
5 1 3 VAL MG1 1 5 GLN H 2.400 . 5.400 4.111 3.379 4.531 . 0 0 "[ . 1]" 2
6 1 3 VAL MG2 1 5 GLN H 2.400 . 5.400 4.451 3.825 4.813 . 0 0 "[ . 1]" 2
7 1 3 VAL MG1 2 26 TYR QE 4.300 . 7.300 3.927 3.406 4.257 . 0 0 "[ . 1]" 2
8 1 3 VAL MG2 2 26 TYR QE 4.300 . 7.300 3.450 2.622 4.128 . 0 0 "[ . 1]" 2
9 1 3 VAL MG1 2 26 TYR QD 4.600 . 7.600 5.301 4.739 5.742 . 0 0 "[ . 1]" 2
10 1 3 VAL MG2 2 26 TYR QD 4.600 . 7.600 4.813 4.074 5.751 . 0 0 "[ . 1]" 2
11 1 4 GLU HA 1 5 GLN H 3.400 . 3.400 3.231 2.962 3.458 0.058 7 0 "[ . 1]" 2
12 1 5 GLN HA 1 6 SER H 3.400 . 3.400 3.394 3.135 3.534 0.134 3 0 "[ . 1]" 2
13 1 6 SER HA 2 5 HIS H 2.000 . 4.300 4.365 4.274 4.479 0.179 6 0 "[ . 1]" 2
14 1 6 SER HA 2 5 HIS HA 3.400 . 3.400 3.115 2.321 3.609 0.209 2 0 "[ . 1]" 2
15 1 6 SER H 1 8 THR HA 3.400 . 5.000 5.098 4.548 5.376 0.376 10 0 "[ . 1]" 2
16 1 6 SER H 1 8 THR MG 4.300 . 5.300 3.058 1.939 4.182 . 0 0 "[ . 1]" 2
17 1 6 SER HA 2 5 HIS QB 4.300 . 5.300 4.220 3.361 4.849 . 0 0 "[ . 1]" 2
18 1 6 SER QB 2 5 HIS HA 4.300 . 5.300 2.586 1.764 3.612 . 0 0 "[ . 1]" 2
19 1 7 CYS HA 1 8 THR H 3.400 . 3.400 3.142 2.924 3.453 0.053 10 0 "[ . 1]" 2
20 1 7 CYS QB 1 8 THR H 4.300 . 5.300 3.440 2.778 3.699 . 0 0 "[ . 1]" 2
21 1 8 THR HB 1 10 ILE H 4.300 . 4.300 3.326 2.818 4.388 0.088 1 0 "[ . 1]" 2
22 1 8 THR MG 1 10 ILE H 3.400 . 5.000 4.218 3.695 4.362 . 0 0 "[ . 1]" 2
23 1 7 CYS QB 1 8 THR MG 4.300 . 6.300 4.589 4.005 4.726 . 0 0 "[ . 1]" 2
24 1 8 THR MG 2 5 HIS HA 3.000 . 6.000 4.888 4.604 5.246 . 0 0 "[ . 1]" 2
25 1 9 SER HA 1 10 ILE H 3.400 . 3.400 3.194 2.966 3.446 0.046 6 0 "[ . 1]" 2
26 1 10 ILE HB 1 11 SER H 3.400 . 3.400 2.570 1.870 3.544 0.144 10 0 "[ . 1]" 2
27 1 10 ILE QG 1 11 SER H 3.400 . 4.400 3.854 3.024 4.227 . 0 0 "[ . 1]" 2
28 1 10 ILE MG 1 11 SER H 4.300 . 5.300 2.576 1.727 3.775 . 0 0 "[ . 1]" 2
29 1 10 ILE HA 1 13 LEU QB 3.000 . 6.000 4.493 2.579 5.622 . 0 0 "[ . 1]" 2
30 1 10 ILE HA 1 13 LEU MD1 4.600 . 5.600 3.840 2.494 4.895 . 0 0 "[ . 1]" 2
31 1 10 ILE HA 1 13 LEU MD2 4.600 . 5.600 4.107 3.309 4.644 . 0 0 "[ . 1]" 2
32 1 10 ILE HB 1 12 SER H 2.000 . 5.000 4.863 4.366 5.071 0.071 3 0 "[ . 1]" 2
33 1 10 ILE MG 2 4 GLN QB 3.100 . 6.100 4.321 4.202 4.478 . 0 0 "[ . 1]" 2
34 1 11 SER HA 1 12 SER H 3.400 . 3.400 2.974 2.530 3.527 0.127 3 0 "[ . 1]" 2
35 1 12 SER QB 1 13 LEU H 3.400 . 4.400 3.703 3.398 4.054 . 0 0 "[ . 1]" 2
36 1 12 SER HA 1 15 GLN H 4.300 . 4.300 3.413 2.822 4.089 . 0 0 "[ . 1]" 2
37 1 12 SER H 1 15 GLN H 4.300 . 4.300 4.581 4.393 4.777 0.477 1 0 "[ . 1]" 2
38 1 13 LEU HA 1 14 TYR H 3.400 . 3.400 3.434 3.347 3.580 0.180 7 0 "[ . 1]" 2
39 1 13 LEU QB 1 14 TYR H 4.300 . 5.300 3.235 2.153 3.846 . 0 0 "[ . 1]" 2
40 1 13 LEU HA 1 16 LEU H 3.400 . 3.400 2.524 1.890 3.120 . 0 0 "[ . 1]" 2
41 1 13 LEU HA 1 16 LEU QB 4.300 . 5.300 1.960 1.551 2.319 . 0 0 "[ . 1]" 2
42 1 13 LEU MD1 1 15 GLN QB 4.200 . 7.200 5.147 4.616 5.337 . 0 0 "[ . 1]" 2
43 1 13 LEU MD1 2 1 PHE QE 3.400 . 6.400 3.449 2.322 4.753 . 0 0 "[ . 1]" 2
44 1 13 LEU MD2 2 1 PHE QE 3.400 . 6.400 3.073 1.978 4.675 . 0 0 "[ . 1]" 2
45 1 13 LEU MD1 2 1 PHE QD 3.400 . 6.400 3.823 3.009 4.729 . 0 0 "[ . 1]" 2
46 1 13 LEU MD2 2 1 PHE QD 3.400 . 6.400 3.326 2.519 4.898 . 0 0 "[ . 1]" 2
47 1 13 LEU MD1 2 18 VAL MG1 3.100 . 6.100 4.016 3.825 4.460 . 0 0 "[ . 1]" 2
48 1 13 LEU MD2 2 18 VAL MG1 3.100 . 6.100 4.062 2.995 4.479 . 0 0 "[ . 1]" 2
49 1 13 LEU MD1 2 18 VAL MG2 3.100 . 6.100 2.787 1.813 4.109 . 0 0 "[ . 1]" 2
50 1 13 LEU MD2 2 18 VAL MG2 3.100 . 6.100 2.557 1.651 4.011 . 0 0 "[ . 1]" 2
51 1 13 LEU QB 2 18 VAL MG1 4.400 . 7.400 3.822 2.357 5.601 . 0 0 "[ . 1]" 2
52 1 13 LEU QB 2 18 VAL MG2 4.400 . 7.400 2.339 1.685 3.909 . 0 0 "[ . 1]" 2
53 1 14 TYR HA 1 15 GLN H 3.400 . 3.400 3.471 3.446 3.502 0.102 7 0 "[ . 1]" 2
54 1 14 TYR QB 1 15 GLN H 4.300 . 5.300 2.745 2.587 2.988 . 0 0 "[ . 1]" 2
55 1 14 TYR HA 1 17 GLU QB 4.300 . 5.300 3.004 2.285 3.866 . 0 0 "[ . 1]" 2
56 1 15 GLN HA 1 16 LEU H 3.400 . 3.400 3.483 3.455 3.510 0.110 10 0 "[ . 1]" 2
57 1 15 GLN H 1 16 LEU H 4.300 . 4.300 2.375 2.232 2.559 . 0 0 "[ . 1]" 2
58 1 15 GLN QB 1 16 LEU H 3.400 . 4.400 2.772 2.597 2.932 . 0 0 "[ . 1]" 2
59 1 16 LEU HA 1 17 GLU H 3.400 . 3.400 3.400 3.304 3.475 0.075 8 0 "[ . 1]" 2
60 1 16 LEU H 1 17 GLU H 3.400 . 3.400 2.635 2.462 2.861 . 0 0 "[ . 1]" 2
61 1 16 LEU QB 1 17 GLU H 3.400 . 4.400 3.165 2.942 3.399 . 0 0 "[ . 1]" 2
62 1 16 LEU HA 1 19 TYR H 3.400 . 3.400 3.487 3.305 3.615 0.215 4 0 "[ . 1]" 2
63 1 16 LEU HA 1 19 TYR QD 2.700 . 4.700 2.662 2.077 3.081 . 0 0 "[ . 1]" 2
64 1 16 LEU MD1 1 19 TYR QD 2.700 . 5.700 3.111 1.894 4.535 . 0 0 "[ . 1]" 2
65 1 16 LEU MD2 1 19 TYR QD 2.700 . 5.700 3.617 1.817 4.579 . 0 0 "[ . 1]" 2
66 1 16 LEU MD1 1 19 TYR QE 3.500 . 6.500 2.771 1.694 4.286 . 0 0 "[ . 1]" 2
67 1 16 LEU MD2 1 19 TYR QE 3.500 . 6.500 4.327 2.807 5.124 . 0 0 "[ . 1]" 2
68 1 16 LEU HA 1 19 TYR QE 3.400 . 5.400 2.885 2.047 3.262 . 0 0 "[ . 1]" 2
69 1 16 LEU MD1 2 15 LEU HA 2.100 . 5.100 4.330 4.116 4.529 . 0 0 "[ . 1]" 2
70 1 16 LEU MD2 2 15 LEU HA 3.400 . 4.400 2.112 1.716 3.357 . 0 0 "[ . 1]" 2
71 1 16 LEU MD1 2 11 LEU HA 2.700 . 4.400 3.530 3.413 3.668 . 0 0 "[ . 1]" 2
72 1 16 LEU MD2 2 11 LEU HA 2.700 . 3.700 2.868 2.612 3.093 . 0 0 "[ . 1]" 2
73 1 16 LEU MD1 2 11 LEU MD1 3.300 . 6.300 2.445 1.719 3.535 . 0 0 "[ . 1]" 2
74 1 16 LEU MD2 2 11 LEU MD1 3.300 . 6.300 3.307 1.895 4.222 . 0 0 "[ . 1]" 2
75 1 16 LEU MD1 2 11 LEU MD2 3.300 . 6.300 2.270 1.672 4.125 . 0 0 "[ . 1]" 2
76 1 16 LEU MD2 2 11 LEU MD2 3.300 . 6.300 2.687 1.724 4.025 . 0 0 "[ . 1]" 2
77 1 16 LEU HA 2 15 LEU MD1 2.100 . 5.100 3.730 3.189 4.136 . 0 0 "[ . 1]" 2
78 1 16 LEU HA 2 15 LEU MD2 2.100 . 5.100 3.788 3.337 4.282 . 0 0 "[ . 1]" 2
79 1 16 LEU QB 2 15 LEU MD1 2.700 . 5.700 2.982 1.731 3.744 . 0 0 "[ . 1]" 2
80 1 16 LEU QB 2 15 LEU MD2 2.700 . 5.700 3.427 2.136 4.134 . 0 0 "[ . 1]" 2
81 1 17 GLU HA 1 18 ASN H 3.400 . 3.400 3.343 3.204 3.453 0.053 7 0 "[ . 1]" 2
82 1 17 GLU H 1 18 ASN H 3.400 . 3.400 2.607 2.452 2.909 . 0 0 "[ . 1]" 2
83 1 17 GLU QB 1 18 ASN H 3.400 . 4.400 3.453 2.933 3.975 . 0 0 "[ . 1]" 2
84 1 17 GLU HA 1 20 CYS H 4.300 . 4.300 4.206 3.575 4.395 0.095 6 0 "[ . 1]" 2
85 1 17 GLU QB 2 18 VAL MG1 3.800 . 6.800 4.065 3.055 4.892 . 0 0 "[ . 1]" 2
86 1 17 GLU QB 2 18 VAL MG2 3.800 . 6.300 3.215 2.497 3.924 . 0 0 "[ . 1]" 2
87 1 17 GLU HA 2 18 VAL MG1 2.000 . 4.700 2.937 2.078 3.616 . 0 0 "[ . 1]" 2
88 1 17 GLU HA 2 18 VAL MG2 2.000 . 4.400 3.256 2.841 3.559 . 0 0 "[ . 1]" 2
89 1 18 ASN HA 1 19 TYR H 4.300 . 4.300 3.224 3.107 3.407 . 0 0 "[ . 1]" 2
90 1 18 ASN H 1 19 TYR H 3.400 . 3.400 2.262 1.864 2.485 . 0 0 "[ . 1]" 2
91 1 18 ASN QB 1 19 TYR H 4.300 . 5.300 3.464 3.099 3.881 . 0 0 "[ . 1]" 2
92 1 18 ASN HA 1 20 CYS H 4.300 . 4.300 3.417 3.195 3.915 . 0 0 "[ . 1]" 2
93 1 18 ASN HA 1 19 TYR QD 3.500 . 5.500 4.205 3.872 4.539 . 0 0 "[ . 1]" 2
94 1 19 TYR HA 1 20 CYS H 4.300 . 4.300 3.312 3.179 3.482 . 0 0 "[ . 1]" 2
95 1 19 TYR H 1 20 CYS H 3.400 . 3.400 2.402 2.167 2.684 . 0 0 "[ . 1]" 2
96 1 19 TYR QB 1 20 CYS H 3.400 . 4.400 3.299 2.683 3.602 . 0 0 "[ . 1]" 2
97 1 19 TYR QB 2 15 LEU MD1 2.700 . 4.700 2.085 1.742 2.401 . 0 0 "[ . 1]" 2
98 1 19 TYR QB 2 15 LEU MD2 2.700 . 4.700 2.145 1.682 2.454 . 0 0 "[ . 1]" 2
99 1 19 TYR HA 2 15 LEU MD1 3.000 . 6.000 4.546 4.022 4.890 . 0 0 "[ . 1]" 2
100 1 19 TYR HA 2 15 LEU MD2 3.000 . 6.000 4.544 3.921 4.934 . 0 0 "[ . 1]" 2
101 1 19 TYR QE 2 15 LEU MD1 4.300 . 7.300 4.695 3.761 5.541 . 0 0 "[ . 1]" 2
102 1 19 TYR QE 2 15 LEU MD2 4.300 . 7.300 4.316 3.476 5.447 . 0 0 "[ . 1]" 2
103 1 19 TYR QD 2 15 LEU MD1 2.700 . 5.700 3.069 1.762 4.113 . 0 0 "[ . 1]" 2
104 1 19 TYR QD 2 15 LEU MD2 2.700 . 5.700 2.653 1.763 3.815 . 0 0 "[ . 1]" 2
105 1 19 TYR QD 2 27 THR MG 4.300 . 7.300 4.653 3.629 5.361 . 0 0 "[ . 1]" 2
106 1 19 TYR QD 2 26 TYR HA 4.300 . 6.300 3.216 2.642 4.538 . 0 0 "[ . 1]" 2
107 1 20 CYS HA 1 21 ASN H 2.700 . 2.700 2.255 2.168 2.494 . 0 0 "[ . 1]" 2
108 1 20 CYS HA 2 24 PHE HA 2.700 . 2.700 2.106 1.811 2.645 . 0 0 "[ . 1]" 2
109 1 20 CYS QB 1 21 ASN H 3.400 . 4.400 3.207 2.356 3.654 . 0 0 "[ . 1]" 2
110 1 20 CYS QB 2 19 CYS HA 3.400 . 4.400 3.941 3.592 4.128 . 0 0 "[ . 1]" 2
111 1 20 CYS HA 2 24 PHE QB 2.700 . 3.700 2.633 1.799 3.215 . 0 0 "[ . 1]" 2
112 1 20 CYS QB 2 24 PHE HA 4.300 . 5.300 3.773 1.903 4.532 . 0 0 "[ . 1]" 2
113 1 20 CYS H 2 21 GLU QB 2.100 . 5.100 4.624 4.448 4.778 . 0 0 "[ . 1]" 2
114 1 20 CYS QB 2 24 PHE QD 4.300 . 7.300 4.454 2.589 5.586 . 0 0 "[ . 1]" 2
115 1 21 ASN QD 2 22 ARG HA 3.400 . 4.400 4.127 3.810 4.284 . 0 0 "[ . 1]" 2
116 1 21 ASN QD 2 22 ARG QG 4.300 . 6.300 3.696 2.236 4.919 . 0 0 "[ . 1]" 2
117 1 21 ASN H 2 24 PHE HA 2.700 . 2.700 2.406 1.890 2.811 0.111 8 0 "[ . 1]" 2
118 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.479 2.215 2.752 0.052 2 0 "[ . 1]" 2
119 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.407 2.154 2.755 0.055 2 0 "[ . 1]" 2
120 2 3 ASN QB 2 4 GLN H 4.300 . 5.300 3.205 2.042 3.963 . 0 0 "[ . 1]" 2
121 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.492 2.151 2.742 0.042 10 0 "[ . 1]" 2
122 2 5 HIS HA 2 6 LEU H 2.700 . 2.700 2.425 2.255 2.642 . 0 0 "[ . 1]" 2
123 2 5 HIS QB 2 6 LEU H 4.300 . 5.300 3.728 2.780 3.956 . 0 0 "[ . 1]" 2
124 2 6 LEU HA 2 7 CYS H 3.400 . 3.400 3.484 3.218 3.537 0.137 6 0 "[ . 1]" 2
125 2 6 LEU MD1 2 7 CYS H 4.300 . 5.300 3.916 3.636 4.203 . 0 0 "[ . 1]" 2
126 2 6 LEU MD2 2 7 CYS H 4.300 . 5.300 3.882 2.332 4.427 . 0 0 "[ . 1]" 2
127 2 6 LEU MD1 2 10 ASP QB 3.400 . 5.400 3.410 3.137 3.807 . 0 0 "[ . 1]" 2
128 2 6 LEU MD2 2 10 ASP QB 3.400 . 5.400 2.732 2.001 4.113 . 0 0 "[ . 1]" 2
129 2 5 HIS HA 2 6 LEU MD1 3.400 . 4.400 3.546 3.414 3.764 . 0 0 "[ . 1]" 2
130 2 6 LEU QB 2 11 LEU HA 3.400 . 4.400 3.742 3.182 4.101 . 0 0 "[ . 1]" 2
131 2 6 LEU HA 2 10 ASP QB 4.300 . 5.300 2.321 1.877 2.931 . 0 0 "[ . 1]" 2
132 2 7 CYS HA 2 8 GLY H 3.400 . 3.400 2.881 2.523 3.576 0.176 1 0 "[ . 1]" 2
133 2 7 CYS QB 2 8 GLY H 3.400 . 4.400 2.185 1.809 3.433 . 0 0 "[ . 1]" 2
134 2 7 CYS HA 2 11 LEU MD1 4.300 . 5.300 2.536 1.843 3.598 . 0 0 "[ . 1]" 2
135 2 7 CYS HA 2 11 LEU MD2 4.300 . 5.300 3.094 1.669 4.308 . 0 0 "[ . 1]" 2
136 2 7 CYS H 2 10 ASP QB 4.300 . 5.300 3.550 2.843 4.143 . 0 0 "[ . 1]" 2
137 2 8 GLY QA 2 9 SER H 3.400 . 4.400 2.135 2.110 2.176 . 0 0 "[ . 1]" 2
138 2 8 GLY H 2 11 LEU QB 4.300 . 5.300 3.522 2.374 4.352 . 0 0 "[ . 1]" 2
139 2 9 SER HA 2 10 ASP H 3.400 . 3.400 3.489 3.344 3.583 0.183 9 0 "[ . 1]" 2
140 2 9 SER H 2 10 ASP H 4.300 . 4.300 2.895 2.790 3.024 . 0 0 "[ . 1]" 2
141 2 9 SER QB 2 10 ASP H 4.300 . 5.300 3.257 2.651 3.794 . 0 0 "[ . 1]" 2
142 2 9 SER H 2 12 VAL HB 4.300 . 4.300 4.480 4.384 4.594 0.294 1 0 "[ . 1]" 2
143 2 9 SER HA 2 12 VAL H 3.400 . 3.400 3.411 3.302 3.544 0.144 2 0 "[ . 1]" 2
144 2 9 SER HA 2 12 VAL HB 3.400 . 3.400 2.138 1.992 2.400 . 0 0 "[ . 1]" 2
145 2 10 ASP HA 2 11 LEU H 4.300 . 4.300 3.557 3.481 3.641 . 0 0 "[ . 1]" 2
146 2 10 ASP QB 2 11 LEU H 3.400 . 4.400 2.758 2.358 3.025 . 0 0 "[ . 1]" 2
147 2 10 ASP HA 2 13 GLU QB 2.700 . 3.700 2.852 2.493 3.200 . 0 0 "[ . 1]" 2
148 2 10 ASP HA 2 13 GLU H 3.400 . 3.400 3.409 3.153 3.551 0.151 9 0 "[ . 1]" 2
149 2 11 LEU HA 2 12 VAL H 3.400 . 3.400 3.430 3.383 3.458 0.058 7 0 "[ . 1]" 2
150 2 11 LEU H 2 12 VAL H 3.400 . 3.400 2.309 1.990 2.595 . 0 0 "[ . 1]" 2
151 2 11 LEU QB 2 12 VAL H 3.400 . 4.400 2.968 2.774 3.304 . 0 0 "[ . 1]" 2
152 2 11 LEU HA 2 14 ALA MB 2.700 . 3.700 2.660 2.359 2.806 . 0 0 "[ . 1]" 2
153 2 11 LEU HA 2 14 ALA H 4.300 . 4.300 3.889 3.520 4.252 . 0 0 "[ . 1]" 2
154 2 11 LEU MD1 2 26 TYR QE 4.500 . 7.500 3.604 1.832 4.825 . 0 0 "[ . 1]" 2
155 2 11 LEU MD2 2 26 TYR QE 4.500 . 7.500 4.378 2.319 5.579 . 0 0 "[ . 1]" 2
156 2 11 LEU MD1 2 26 TYR QD 4.300 . 7.300 4.086 2.704 5.608 . 0 0 "[ . 1]" 2
157 2 11 LEU MD2 2 26 TYR QD 4.300 . 7.300 4.751 2.555 5.543 . 0 0 "[ . 1]" 2
158 2 11 LEU HA 2 15 LEU QB 3.000 . 6.000 4.326 3.708 4.527 . 0 0 "[ . 1]" 2
159 2 12 VAL HA 2 13 GLU H 4.300 . 4.300 3.587 3.557 3.609 . 0 0 "[ . 1]" 2
160 2 12 VAL H 2 13 GLU H 3.400 . 3.400 2.558 2.314 2.963 . 0 0 "[ . 1]" 2
161 2 12 VAL HB 2 13 GLU H 3.400 . 3.400 2.539 2.307 2.754 . 0 0 "[ . 1]" 2
162 2 12 VAL HB 2 15 LEU H 2.000 . 5.000 5.062 4.943 5.139 0.139 3 0 "[ . 1]" 2
163 2 12 VAL HA 2 15 LEU H 4.300 . 4.300 3.271 3.070 3.595 . 0 0 "[ . 1]" 2
164 2 12 VAL HA 2 15 LEU QB 4.300 . 5.300 1.979 1.772 2.482 . 0 0 "[ . 1]" 2
165 2 12 VAL HA 2 15 LEU MD1 2.100 . 5.100 3.925 2.388 4.531 . 0 0 "[ . 1]" 2
166 2 12 VAL HA 2 15 LEU MD2 2.100 . 5.100 3.220 2.480 4.326 . 0 0 "[ . 1]" 2
167 2 12 VAL MG1 2 24 PHE QE 4.300 . 7.300 2.555 1.740 4.071 . 0 0 "[ . 1]" 2
168 2 12 VAL MG2 2 24 PHE QE 4.300 . 7.300 4.001 3.242 5.242 . 0 0 "[ . 1]" 2
169 2 12 VAL MG1 2 26 TYR QE 4.300 . 7.300 5.116 4.427 5.504 . 0 0 "[ . 1]" 2
170 2 12 VAL MG2 2 26 TYR QE 4.300 . 7.300 2.886 1.974 3.319 . 0 0 "[ . 1]" 2
171 2 12 VAL MG1 2 24 PHE QD 4.300 . 7.300 3.602 2.138 4.458 . 0 0 "[ . 1]" 2
172 2 12 VAL MG2 2 24 PHE QD 4.300 . 7.300 4.068 3.633 4.840 . 0 0 "[ . 1]" 2
173 2 12 VAL MG1 2 13 GLU H 4.300 . 5.300 2.881 2.219 3.368 . 0 0 "[ . 1]" 2
174 2 12 VAL MG2 2 13 GLU H 4.300 . 5.300 3.956 3.833 4.084 . 0 0 "[ . 1]" 2
175 2 13 GLU HA 2 14 ALA H 3.400 . 3.400 3.522 3.506 3.549 0.149 7 0 "[ . 1]" 2
176 2 13 GLU QB 2 14 ALA H 3.400 . 4.400 2.459 2.274 2.710 . 0 0 "[ . 1]" 2
177 2 13 GLU HA 2 16 TYR QB 2.700 . 3.700 2.773 2.463 3.008 . 0 0 "[ . 1]" 2
178 2 13 GLU HA 2 16 TYR QD 3.400 . 5.400 3.951 3.562 4.492 . 0 0 "[ . 1]" 2
179 2 13 GLU HA 2 16 TYR H 4.300 . 4.300 3.351 2.926 3.520 . 0 0 "[ . 1]" 2
180 2 14 ALA HA 2 15 LEU H 3.400 . 3.400 3.480 3.450 3.521 0.121 9 0 "[ . 1]" 2
181 2 14 ALA H 2 15 LEU H 4.300 . 4.300 2.478 2.383 2.685 . 0 0 "[ . 1]" 2
182 2 14 ALA MB 2 15 LEU H 2.700 . 3.700 2.736 2.573 2.894 . 0 0 "[ . 1]" 2
183 2 14 ALA HA 2 17 LEU QB 3.400 . 4.400 2.893 2.497 3.220 . 0 0 "[ . 1]" 2
184 2 14 ALA HA 2 17 LEU H 3.400 . 3.400 3.046 2.860 3.421 0.021 7 0 "[ . 1]" 2
185 2 14 ALA HA 2 16 TYR QD 2.700 . 5.700 4.154 3.702 4.710 . 0 0 "[ . 1]" 2
186 2 15 LEU HA 2 16 TYR H 4.300 . 4.300 3.486 3.364 3.578 . 0 0 "[ . 1]" 2
187 2 15 LEU H 2 16 TYR H 4.300 . 4.300 2.583 2.455 2.723 . 0 0 "[ . 1]" 2
188 2 15 LEU QB 2 16 TYR H 4.300 . 5.300 2.808 2.458 3.271 . 0 0 "[ . 1]" 2
189 2 15 LEU HA 2 18 VAL HB 2.700 . 2.700 2.912 2.725 3.214 0.514 2 1 "[ + . 1]" 2
190 2 15 LEU HA 2 18 VAL MG1 3.400 . 4.400 1.664 1.531 1.834 . 0 0 "[ . 1]" 2
191 2 15 LEU HA 2 18 VAL MG2 3.400 . 4.400 3.779 3.457 3.959 . 0 0 "[ . 1]" 2
192 2 15 LEU MD1 2 18 VAL MG1 3.800 . 6.800 2.195 1.598 3.337 . 0 0 "[ . 1]" 2
193 2 15 LEU MD2 2 18 VAL MG1 3.800 . 6.800 2.957 1.743 3.705 . 0 0 "[ . 1]" 2
194 2 15 LEU MD1 2 18 VAL MG2 3.800 . 6.800 3.912 2.841 4.928 . 0 0 "[ . 1]" 2
195 2 15 LEU MD2 2 18 VAL MG2 3.800 . 6.800 4.481 3.521 4.955 . 0 0 "[ . 1]" 2
196 2 15 LEU MD1 2 24 PHE QD 3.000 . 6.000 3.454 2.291 4.384 . 0 0 "[ . 1]" 2
197 2 15 LEU MD2 2 24 PHE QD 3.000 . 6.000 3.530 2.667 4.757 . 0 0 "[ . 1]" 2
198 2 15 LEU HA 2 18 VAL H 3.400 . 3.400 3.233 2.582 3.495 0.095 3 0 "[ . 1]" 2
199 2 15 LEU MD1 2 24 PHE QB 4.300 . 6.300 2.561 1.920 3.375 . 0 0 "[ . 1]" 2
200 2 15 LEU MD2 2 24 PHE QB 4.300 . 6.300 2.675 1.589 3.726 . 0 0 "[ . 1]" 2
201 2 16 TYR HA 2 17 LEU H 4.300 . 4.300 3.538 3.468 3.575 . 0 0 "[ . 1]" 2
202 2 16 TYR H 2 17 LEU H 4.300 . 4.300 2.525 2.354 2.699 . 0 0 "[ . 1]" 2
203 2 16 TYR QB 2 17 LEU H 2.700 . 3.700 2.949 2.699 3.177 . 0 0 "[ . 1]" 2
204 2 16 TYR QD 2 17 LEU MD1 4.600 . 7.600 4.018 3.215 5.546 . 0 0 "[ . 1]" 2
205 2 16 TYR QD 2 17 LEU MD2 4.600 . 7.600 4.912 4.344 5.563 . 0 0 "[ . 1]" 2
206 2 16 TYR HA 2 24 PHE QE 2.700 . 4.700 2.511 1.874 4.152 . 0 0 "[ . 1]" 2
207 2 16 TYR HA 2 24 PHE QD 4.300 . 6.300 3.154 2.180 4.400 . 0 0 "[ . 1]" 2
208 2 17 LEU HA 2 18 VAL H 3.400 . 3.400 3.316 3.153 3.510 0.110 7 0 "[ . 1]" 2
209 2 17 LEU H 2 18 VAL H 4.300 . 4.300 2.461 2.259 2.602 . 0 0 "[ . 1]" 2
210 2 17 LEU QB 2 18 VAL H 3.400 . 4.400 3.322 2.815 3.637 . 0 0 "[ . 1]" 2
211 2 18 VAL HA 2 19 CYS H 3.400 . 3.400 3.506 3.448 3.536 0.136 7 0 "[ . 1]" 2
212 2 18 VAL HB 2 19 CYS H 3.400 . 3.400 3.546 3.435 3.761 0.361 2 0 "[ . 1]" 2
213 2 18 VAL H 2 19 CYS HA 2.000 . 5.000 4.926 4.783 5.215 0.215 7 0 "[ . 1]" 2
214 2 18 VAL MG1 2 19 CYS H 3.100 . 5.100 1.737 1.583 1.812 . 0 0 "[ . 1]" 2
215 2 18 VAL MG2 2 19 CYS H 3.100 . 5.100 3.667 3.324 3.889 . 0 0 "[ . 1]" 2
216 2 18 VAL MG1 2 19 CYS HA 2.100 . 5.100 3.119 2.844 3.392 . 0 0 "[ . 1]" 2
217 2 18 VAL MG2 2 19 CYS HA 2.100 . 5.100 4.061 3.460 4.315 . 0 0 "[ . 1]" 2
218 2 19 CYS HA 2 20 GLY H 4.300 . 4.300 3.583 3.553 3.600 . 0 0 "[ . 1]" 2
219 2 19 CYS H 2 20 GLY H 3.400 . 3.400 2.832 2.525 3.295 . 0 0 "[ . 1]" 2
220 2 19 CYS QB 2 20 GLY H 2.000 . 4.400 2.151 1.850 2.266 . 0 0 "[ . 1]" 2
221 2 19 CYS QB 2 24 PHE QD 2.700 . 5.700 3.220 2.237 3.772 . 0 0 "[ . 1]" 2
222 2 19 CYS H 2 20 GLY QA 4.300 . 5.300 4.384 4.113 4.737 . 0 0 "[ . 1]" 2
223 2 20 GLY QA 2 22 ARG H 3.400 . 4.400 3.746 3.415 3.931 . 0 0 "[ . 1]" 2
224 2 20 GLY QA 2 23 GLY H 2.000 . 5.000 4.076 3.969 4.312 . 0 0 "[ . 1]" 2
225 2 21 GLU HA 2 22 ARG H 3.400 . 3.400 2.884 2.466 3.549 0.149 8 0 "[ . 1]" 2
226 2 21 GLU QB 2 23 GLY H 3.400 . 4.400 3.754 3.566 4.047 . 0 0 "[ . 1]" 2
227 2 23 GLY QA 2 24 PHE H 2.700 . 3.700 2.276 2.181 2.318 . 0 0 "[ . 1]" 2
228 2 24 PHE HA 2 25 PHE H 2.700 . 2.700 2.536 2.248 2.720 0.020 8 0 "[ . 1]" 2
229 2 24 PHE QB 2 25 PHE H 3.400 . 4.400 2.360 1.842 3.672 . 0 0 "[ . 1]" 2
230 2 24 PHE QB 2 26 TYR H 4.300 . 5.300 3.565 2.630 4.404 . 0 0 "[ . 1]" 2
231 2 24 PHE QD 2 25 PHE HA 4.300 . 6.300 3.554 2.976 4.100 . 0 0 "[ . 1]" 2
232 2 24 PHE QD 2 26 TYR QB 4.300 . 7.300 4.105 2.978 5.547 . 0 0 "[ . 1]" 2
233 2 25 PHE HA 2 26 TYR H 2.700 . 2.700 2.535 2.193 3.227 0.527 4 1 "[ +. 1]" 2
234 2 25 PHE QD 2 26 TYR HA 4.300 . 6.300 4.805 3.991 5.698 . 0 0 "[ . 1]" 2
235 2 25 PHE QD 2 27 THR MG 4.300 . 7.300 3.967 3.028 4.843 . 0 0 "[ . 1]" 2
236 2 26 TYR HA 2 27 THR H 2.700 . 2.700 2.471 2.191 3.118 0.418 10 0 "[ . 1]" 2
237 2 26 TYR QB 2 27 THR H 4.300 . 5.300 3.261 2.548 3.765 . 0 0 "[ . 1]" 2
238 2 26 TYR QE 2 28 LYS HA 4.300 . 6.300 4.017 2.376 5.948 . 0 0 "[ . 1]" 2
239 2 26 TYR QE 2 27 THR MG 4.300 . 7.300 5.177 3.726 5.614 . 0 0 "[ . 1]" 2
240 2 27 THR HA 2 28 LYS H 2.700 . 2.700 2.380 2.072 2.990 0.290 4 0 "[ . 1]" 2
241 2 27 THR HB 2 28 LYS H 3.400 . 3.400 3.088 2.540 3.732 0.332 4 0 "[ . 1]" 2
242 2 28 LYS HA 2 29 PRO QD 2.700 . 3.700 2.223 1.836 3.405 . 0 0 "[ . 1]" 2
243 2 28 LYS QB 2 29 PRO QD 3.400 . 5.400 2.561 1.736 3.739 . 0 0 "[ . 1]" 2
244 2 29 PRO HA 2 30 THR H 2.700 . 2.700 2.397 2.220 2.723 0.023 8 0 "[ . 1]" 2
245 2 26 TYR QE 2 29 PRO QD 4.300 . 6.300 3.965 3.155 4.467 . 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 42
_Distance_constraint_stats_list.Viol_count 236
_Distance_constraint_stats_list.Viol_total 440.312
_Distance_constraint_stats_list.Viol_max 1.649
_Distance_constraint_stats_list.Viol_rms 0.1766
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1048
_Distance_constraint_stats_list.Viol_average_violations_only 0.1866
_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 6 SER 2.147 0.322 5 0 "[ . 1]"
1 12 SER 5.249 0.637 7 1 "[ . + 1]"
1 13 LEU 0.599 0.186 1 0 "[ . 1]"
1 14 TYR 0.864 0.257 7 0 "[ . 1]"
1 15 GLN 5.222 0.428 4 0 "[ . 1]"
1 16 LEU 3.858 0.637 7 1 "[ . + 1]"
1 17 GLU 1.463 0.257 7 0 "[ . 1]"
1 18 ASN 1.919 0.350 9 0 "[ . 1]"
1 19 TYR 2.921 0.337 7 0 "[ . 1]"
1 21 ASN 9.633 1.649 8 4 "[ -*. + *]"
2 6 LEU 5.684 0.322 5 0 "[ . 1]"
2 7 CYS 2.585 0.394 6 0 "[ . 1]"
2 8 GLY 2.004 0.238 9 0 "[ . 1]"
2 9 SER 2.821 0.377 9 0 "[ . 1]"
2 10 ASP 5.392 0.331 1 0 "[ . 1]"
2 11 LEU 4.661 0.394 6 0 "[ . 1]"
2 12 VAL 1.620 0.238 9 0 "[ . 1]"
2 13 GLU 3.973 0.377 9 0 "[ . 1]"
2 14 ALA 4.337 0.331 1 0 "[ . 1]"
2 15 LEU 3.892 0.451 1 0 "[ . 1]"
2 16 TYR 0.371 0.234 7 0 "[ . 1]"
2 17 LEU 1.152 0.160 2 0 "[ . 1]"
2 18 VAL 2.482 0.282 8 0 "[ . 1]"
2 19 CYS 2.572 0.451 1 0 "[ . 1]"
2 22 ARG 9.326 1.649 8 4 "[ -*. + *]"
2 23 GLY 0.307 0.197 9 0 "[ . 1]"
2 25 PHE 1.009 0.231 4 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 1 12 SER O 1 15 GLN H . 2.300 2.600 2.002 1.872 2.076 0.428 4 0 "[ . 1]" 3
2 1 12 SER O 1 15 GLN N . 2.700 3.300 2.750 2.427 2.880 0.273 7 0 "[ . 1]" 3
3 1 12 SER O 1 16 LEU H . 2.300 2.600 2.353 1.663 2.619 0.637 7 1 "[ . + 1]" 3
4 1 12 SER O 1 16 LEU N . 2.700 3.300 3.158 2.481 3.472 0.219 7 0 "[ . 1]" 3
5 1 13 LEU O 1 17 GLU H . 2.300 2.600 2.524 2.114 2.687 0.186 1 0 "[ . 1]" 3
6 1 13 LEU O 1 17 GLU N . 2.700 3.300 3.093 2.688 3.322 0.022 8 0 "[ . 1]" 3
7 1 14 TYR O 1 17 GLU H . 2.300 2.600 2.308 2.043 2.503 0.257 7 0 "[ . 1]" 3
8 1 14 TYR O 1 17 GLU N . 2.700 3.300 3.187 2.878 3.385 0.085 1 0 "[ . 1]" 3
9 1 15 GLN O 1 18 ASN H . 2.300 2.600 2.121 1.950 2.372 0.350 9 0 "[ . 1]" 3
10 1 15 GLN O 1 18 ASN N . 2.700 3.300 3.016 2.691 3.290 0.009 8 0 "[ . 1]" 3
11 1 16 LEU O 1 19 TYR H . 2.300 2.600 2.109 1.963 2.269 0.337 7 0 "[ . 1]" 3
12 1 16 LEU O 1 19 TYR N . 2.700 3.300 3.028 2.821 3.229 . 0 0 "[ . 1]" 3
13 1 21 ASN H 2 23 GLY O . 2.300 2.600 2.448 2.103 2.626 0.197 9 0 "[ . 1]" 3
14 1 21 ASN N 2 23 GLY O . 2.700 3.300 3.217 2.696 3.328 0.028 2 0 "[ . 1]" 3
15 2 6 LEU O 2 10 ASP H . 2.300 2.600 2.741 2.403 2.850 0.250 2 0 "[ . 1]" 3
16 2 6 LEU O 2 10 ASP N . 2.700 3.300 3.477 3.220 3.594 0.294 6 0 "[ . 1]" 3
17 2 7 CYS O 2 11 LEU H . 2.300 2.600 2.144 1.906 2.589 0.394 6 0 "[ . 1]" 3
18 2 7 CYS O 2 11 LEU N . 2.700 3.300 3.058 2.817 3.436 0.136 2 0 "[ . 1]" 3
19 2 8 GLY O 2 11 LEU H . 2.300 2.600 2.598 2.166 2.681 0.134 7 0 "[ . 1]" 3
20 2 8 GLY O 2 11 LEU N . 2.700 3.300 3.215 2.939 3.403 0.103 4 0 "[ . 1]" 3
21 2 8 GLY O 2 12 VAL H . 2.300 2.600 2.195 2.062 2.421 0.238 9 0 "[ . 1]" 3
22 2 8 GLY O 2 12 VAL N . 2.700 3.300 3.002 2.728 3.336 0.036 1 0 "[ . 1]" 3
23 2 9 SER O 2 13 GLU H . 2.300 2.600 2.018 1.923 2.081 0.377 9 0 "[ . 1]" 3
24 2 9 SER O 2 13 GLU N . 2.700 3.300 2.902 2.787 2.977 . 0 0 "[ . 1]" 3
25 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.158 1.969 2.518 0.331 1 0 "[ . 1]" 3
26 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.009 2.701 3.345 0.045 8 0 "[ . 1]" 3
27 2 11 LEU O 2 15 LEU H . 2.300 2.600 2.375 2.038 2.713 0.262 3 0 "[ . 1]" 3
28 2 11 LEU O 2 15 LEU N . 2.700 3.300 2.960 2.632 3.349 0.068 10 0 "[ . 1]" 3
29 2 12 VAL O 2 16 TYR H . 2.300 2.600 2.392 2.066 2.603 0.234 7 0 "[ . 1]" 3
30 2 12 VAL O 2 16 TYR N . 2.700 3.300 3.088 2.768 3.324 0.024 6 0 "[ . 1]" 3
31 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.543 2.437 2.646 0.046 2 0 "[ . 1]" 3
32 2 13 GLU O 2 17 LEU N . 2.700 3.300 3.403 3.341 3.460 0.160 2 0 "[ . 1]" 3
33 2 14 ALA O 2 18 VAL H . 2.300 2.600 2.205 2.042 2.636 0.258 6 0 "[ . 1]" 3
34 2 14 ALA O 2 18 VAL N . 2.700 3.300 2.739 2.418 3.223 0.282 8 0 "[ . 1]" 3
35 2 15 LEU O 2 19 CYS H . 2.300 2.600 2.092 1.849 2.525 0.451 1 0 "[ . 1]" 3
36 2 15 LEU O 2 19 CYS N . 2.700 3.300 2.984 2.629 3.439 0.139 10 0 "[ . 1]" 3
37 1 19 TYR O 2 25 PHE H . 2.300 2.600 2.312 2.069 2.639 0.231 4 0 "[ . 1]" 3
38 1 19 TYR O 2 25 PHE N . 2.700 3.300 3.107 2.778 3.364 0.064 1 0 "[ . 1]" 3
39 1 21 ASN QD 2 22 ARG O . 2.300 2.600 2.927 2.145 4.244 1.644 8 2 "[ -. + 1]" 3
40 1 21 ASN ND2 2 22 ARG O . 2.700 3.300 3.772 3.046 4.949 1.649 8 4 "[ -*. + *]" 3
41 1 6 SER O 2 6 LEU H . 2.300 2.600 2.621 2.107 2.922 0.322 5 0 "[ . 1]" 3
42 1 6 SER O 2 6 LEU N . 2.700 3.300 3.334 3.032 3.563 0.263 1 0 "[ . 1]" 3
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