NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368692 |
1aww   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aww
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 263
_Distance_constraint_stats_list.Viol_count 1288
_Distance_constraint_stats_list.Viol_total 4167.710
_Distance_constraint_stats_list.Viol_max 0.455
_Distance_constraint_stats_list.Viol_rms 0.0361
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0770
_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 5 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 SER 0.994 0.063 34 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 GLU 1.097 0.066 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 LEU 0.104 0.066 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 LYS 1.161 0.278 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 LYS 1.280 0.278 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 VAL 0.225 0.145 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 VAL 0.029 0.029 26 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LEU 0.281 0.060 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 TYR 1.354 0.238 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 ASP 2.734 0.455 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 TYR 2.525 0.115 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 MET 0.013 0.013 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 ASN 2.488 0.074 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 ALA 4.315 0.074 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 ASN 1.499 0.058 40 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 ASP 0.379 0.042 3 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 GLN 1.990 0.115 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 LEU 5.714 0.395 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 ARG 3.822 0.395 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 LYS 9.924 0.175 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 ASP 8.827 0.171 26 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 GLU 0.898 0.115 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 TYR 14.566 0.327 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 PHE 7.284 0.153 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 35 ILE 2.250 0.141 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 LEU 0.001 0.001 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 37 GLU 0.204 0.081 36 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLU 6.601 0.307 7 0 "[ . 1 . 2 . 3 . 4 ]"
1 39 SER 6.912 0.307 7 0 "[ . 1 . 2 . 3 . 4 ]"
1 40 ASN 0.328 0.047 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 41 LEU 2.689 0.412 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 PRO 0.411 0.071 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 TRP 2.971 0.208 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 TRP 4.306 0.195 6 0 "[ . 1 . 2 . 3 . 4 ]"
1 45 ARG 0.023 0.022 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 46 ALA 5.788 0.211 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 47 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 48 ASP 7.440 0.157 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 49 LYS 1.227 0.042 34 0 "[ . 1 . 2 . 3 . 4 ]"
1 50 ASN 6.417 0.173 26 0 "[ . 1 . 2 . 3 . 4 ]"
1 51 GLY 0.627 0.047 11 0 "[ . 1 . 2 . 3 . 4 ]"
1 52 GLN 2.224 0.394 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 53 GLU 0.482 0.153 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 54 GLY 5.787 0.211 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 55 TYR 0.052 0.012 42 0 "[ . 1 . 2 . 3 . 4 ]"
1 56 ILE 0.218 0.060 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 57 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 58 SER 0.537 0.071 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 59 ASN 10.135 0.258 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 60 TYR 9.371 0.258 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 61 VAL 0.395 0.060 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 62 THR 0.051 0.051 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 63 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 64 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 65 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
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 5 THR HA 1 6 SER H 5.000 . 5.000 2.653 2.213 3.591 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 6 SER HA 1 7 GLU H 3.500 . 3.500 3.055 2.210 3.563 0.063 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 6 SER QB 1 7 GLU H 5.000 . 5.700 2.948 1.960 4.050 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 7 GLU H 1 8 LEU H 5.000 . 5.000 3.450 2.543 4.562 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 7 GLU HA 1 8 LEU H 2.800 . 2.800 2.563 2.204 2.866 0.066 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 7 GLU QB 1 8 LEU H 5.000 . 5.700 3.785 1.918 3.935 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 8 LEU H 1 8 LEU QB 3.500 . 4.200 2.520 1.987 3.170 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 8 LEU QB 1 9 LYS H 5.000 . 5.700 3.233 1.955 4.060 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 8 LEU QD 1 9 LYS H 5.000 . 6.500 2.952 1.890 4.007 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 9 LYS HA 1 10 LYS H 2.800 . 2.800 2.676 2.191 3.078 0.278 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 9 LYS QG 1 10 LYS H 5.000 . 5.700 3.035 1.927 4.544 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 9 LYS H 1 35 ILE H 5.000 . 5.000 4.087 3.253 5.006 0.006 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 9 LYS H 1 35 ILE HB 3.500 . 3.500 3.028 2.062 3.514 0.014 30 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 10 LYS H 1 10 LYS QB 3.500 . 4.200 2.684 2.063 3.360 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 10 LYS HA 1 11 VAL H 2.800 . 2.800 2.564 2.190 2.945 0.145 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 10 LYS QB 1 11 VAL H 5.000 . 5.700 2.474 1.967 3.729 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 10 LYS QG 1 11 VAL H 3.500 . 4.200 3.453 3.003 4.166 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 10 LYS QG 1 33 TYR H 5.000 . 5.700 4.941 4.374 5.285 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 11 VAL HA 1 12 VAL H 2.800 . 2.800 2.392 2.343 2.454 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
20 1 11 VAL HB 1 12 VAL H 2.800 . 2.800 2.655 2.487 2.829 0.029 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
21 1 11 VAL QG 1 12 VAL H 5.000 . 6.500 3.284 3.218 3.340 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
22 1 11 VAL H 1 33 TYR H 5.000 . 5.000 2.641 2.154 3.722 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
23 1 11 VAL QG 1 33 TYR H 3.500 . 5.000 2.528 2.237 2.919 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
24 1 11 VAL H 1 34 PHE HA 5.000 . 5.000 3.891 3.549 4.197 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
25 1 11 VAL HB 1 62 THR H 3.500 . 3.500 3.012 2.696 3.551 0.051 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
26 1 11 VAL QG 1 64 ALA H 5.000 . 6.500 3.299 3.034 3.433 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
27 1 12 VAL H 1 12 VAL HB 3.500 . 3.500 2.051 2.023 2.139 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
28 1 12 VAL HA 1 13 ALA H 3.500 . 3.500 2.615 2.563 2.670 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
29 1 12 VAL HB 1 13 ALA H 5.000 . 5.000 3.930 3.886 3.980 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
30 1 12 VAL MG1 1 30 GLY H 5.000 . 5.400 3.614 3.176 3.986 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
31 1 12 VAL MG1 1 62 THR H 5.000 . 5.400 3.053 2.749 3.247 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
32 1 12 VAL MG2 1 62 THR H 5.000 . 5.400 4.595 4.527 4.686 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
33 1 12 VAL H 1 64 ALA H 5.000 . 5.000 3.627 1.826 3.969 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
34 1 13 ALA HA 1 14 LEU H 2.800 . 2.800 2.270 2.225 2.346 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
35 1 13 ALA MB 1 14 LEU H 5.000 . 5.400 3.041 2.836 3.241 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
36 1 14 LEU H 1 14 LEU HB2 3.500 . 3.500 2.356 2.098 2.752 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
37 1 14 LEU H 1 14 LEU HG 3.500 . 3.500 2.627 2.411 3.203 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
38 1 14 LEU HB2 1 15 TYR H 3.500 . 3.500 2.581 1.984 3.531 0.031 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
39 1 14 LEU HG 1 15 TYR H 5.000 . 5.000 4.327 4.147 4.731 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
40 1 14 LEU QD 1 15 TYR H 5.000 . 6.500 3.982 3.590 4.356 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
41 1 14 LEU H 1 61 VAL HA 3.500 . 3.500 2.972 2.706 3.194 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
42 1 14 LEU HG 1 61 VAL H 5.000 . 5.000 4.780 4.177 5.060 0.060 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
43 1 14 LEU H 1 15 TYR H 2.800 . 2.800 2.319 1.967 2.822 0.022 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
44 1 15 TYR H 1 15 TYR HB2 3.500 . 3.500 2.572 2.361 2.766 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
45 1 15 TYR H 1 16 ASP H 5.000 . 5.000 4.353 1.958 4.564 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
46 1 15 TYR HB2 1 16 ASP H 3.500 . 3.500 3.526 3.423 3.738 0.238 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
47 1 15 TYR H 1 29 LYS HA 5.000 . 5.000 3.856 3.169 4.603 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
48 1 16 ASP H 1 16 ASP HB3 3.500 . 3.500 3.504 3.430 3.955 0.455 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
49 1 16 ASP H 1 16 ASP HB2 2.800 . 2.800 2.187 2.069 3.042 0.242 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
50 1 16 ASP HB3 1 17 TYR H 3.500 . 3.500 2.918 2.690 3.519 0.019 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
51 1 16 ASP H 1 29 LYS QB 3.500 . 4.200 3.446 3.268 3.705 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
52 1 17 TYR QB 1 18 MET H 5.000 . 5.700 4.049 3.759 4.089 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
53 1 17 TYR QD 1 18 MET H 5.000 . 7.000 4.114 3.236 4.596 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
54 1 17 TYR H 1 26 GLN HA 5.000 . 5.000 5.047 4.987 5.115 0.115 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
55 1 17 TYR H 1 27 LEU HB2 3.500 . 3.500 3.406 2.808 3.575 0.075 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
56 1 18 MET H 1 18 MET HB3 3.500 . 3.500 3.061 2.443 3.513 0.013 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
57 1 19 PRO HA 1 20 MET H 2.800 . 2.800 2.372 2.167 2.524 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
58 1 19 PRO QB 1 20 MET H . . 4.200 2.885 2.574 3.471 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
59 1 19 PRO HA 1 21 ASN H 5.000 . 5.000 4.433 3.626 4.892 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
60 1 19 PRO QB 1 21 ASN H 5.000 . 5.700 3.967 3.616 4.733 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
61 1 19 PRO QB 1 24 ASP H 5.000 . 5.700 4.104 2.981 4.579 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
62 1 20 MET HA 1 21 ASN H 5.000 . 5.000 3.569 3.518 3.588 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
63 1 20 MET QG 1 21 ASN H 3.500 . 4.200 3.820 3.787 3.877 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
64 1 21 ASN H 1 21 ASN QB 3.500 . 4.200 2.346 2.125 2.507 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
65 1 21 ASN HA 1 22 ALA H 3.500 . 3.500 3.460 2.737 3.574 0.074 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
66 1 21 ASN QB 1 22 ALA H 5.000 . 5.700 2.405 1.940 3.930 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
67 1 21 ASN QB 1 23 ASN H 5.000 . 5.700 3.425 3.058 4.802 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
68 1 21 ASN H 1 24 ASP QB 5.000 . 5.700 3.618 3.307 4.993 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
69 1 21 ASN QB 1 24 ASP H 5.000 . 5.700 4.484 3.922 5.116 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
70 1 22 ALA HA 1 23 ASN H 3.500 . 3.500 3.333 2.479 3.558 0.058 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
71 1 22 ALA MB 1 23 ASN H 5.000 . 5.400 2.840 2.394 3.734 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
72 1 22 ALA HA 1 24 ASP H 5.000 . 5.000 4.946 4.572 5.042 0.042 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
73 1 23 ASN HB3 1 24 ASP H 5.000 . 5.000 2.693 2.558 2.877 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
74 1 24 ASP H 1 24 ASP QB 3.500 . 4.200 2.358 2.043 2.593 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
75 1 24 ASP H 1 25 LEU H 5.000 . 5.000 4.655 4.591 4.695 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
76 1 24 ASP HA 1 25 LEU H 2.800 . 2.800 2.260 2.208 2.484 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
77 1 24 ASP QB 1 25 LEU H 3.500 . 4.200 3.125 2.453 3.784 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
78 1 25 LEU HA 1 26 GLN H 3.500 . 3.500 2.313 2.193 3.046 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
79 1 25 LEU QB 1 26 GLN H 5.000 . 5.700 3.667 3.472 3.866 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
80 1 25 LEU QD 1 26 GLN H 3.500 . 5.000 2.855 2.054 3.833 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
81 1 25 LEU QD 1 46 ALA H 5.000 . 6.500 3.619 3.256 4.333 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
82 1 25 LEU H 1 54 GLY QA 5.000 . 5.700 3.166 2.719 3.657 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
83 1 25 LEU QB 1 54 GLY H 5.000 . 5.700 3.007 2.665 3.495 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
84 1 25 LEU QD 1 54 GLY H 5.000 . 6.500 2.406 1.946 2.691 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
85 1 26 GLN HA 1 27 LEU H 2.800 . 2.800 2.335 2.172 2.529 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
86 1 26 GLN QG 1 27 LEU H 5.000 . 5.700 3.863 2.931 4.481 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
87 1 27 LEU H 1 27 LEU HG 3.500 . 3.500 3.508 3.123 3.641 0.141 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
88 1 27 LEU HA 1 28 ARG H 2.800 . 2.800 2.699 2.572 2.901 0.101 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
89 1 27 LEU HB2 1 28 ARG H 3.500 . 3.500 3.507 3.273 3.895 0.395 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
90 1 27 LEU HG 1 28 ARG H 3.500 . 4.200 3.842 3.603 4.546 0.346 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
91 1 27 LEU QD 1 28 ARG H 5.000 . 6.500 3.150 2.346 4.463 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
92 1 28 ARG H 1 28 ARG QB 3.500 . 4.200 2.859 2.080 3.328 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
93 1 28 ARG HA 1 29 LYS H 2.800 . 2.800 2.643 2.179 2.938 0.138 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
94 1 28 ARG QB 1 29 LYS H 3.500 . 4.200 2.640 1.962 3.852 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
95 1 28 ARG H 1 31 ASP QB 5.000 . 5.700 3.594 2.958 4.528 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
96 1 29 LYS H 1 29 LYS HA 2.800 . 2.800 2.907 2.355 2.975 0.175 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
97 1 29 LYS H 1 29 LYS QB 3.500 . 4.200 2.374 2.130 2.879 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
98 1 29 LYS HA 1 30 GLY H 2.800 . 2.800 2.190 2.168 2.300 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
99 1 29 LYS QB 1 30 GLY H 5.000 . 5.700 3.727 3.050 3.918 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
100 1 29 LYS QG 1 30 GLY H 3.500 . 4.200 3.029 2.284 3.974 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
101 1 29 LYS HA 1 31 ASP H 3.500 . 3.500 3.594 3.454 3.642 0.142 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
102 1 30 GLY H 1 31 ASP H 3.500 . 3.500 2.790 2.659 3.043 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
103 1 30 GLY QA 1 31 ASP H 3.500 . 4.200 2.869 2.797 2.914 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
104 1 31 ASP H 1 31 ASP HA 2.800 . 2.800 2.915 2.885 2.971 0.171 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
105 1 31 ASP H 1 31 ASP QB 3.500 . 4.200 2.115 1.990 2.457 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
106 1 31 ASP HA 1 32 GLU H 2.800 . 2.800 2.421 2.243 2.611 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
107 1 31 ASP QB 1 32 GLU H 3.500 . 4.200 3.006 2.260 3.468 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
108 1 32 GLU H 1 32 GLU QG 3.500 . 4.200 3.015 2.574 3.318 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
109 1 32 GLU HA 1 33 TYR H 2.800 . 2.800 2.458 2.326 2.643 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
110 1 32 GLU HB2 1 33 TYR H 3.500 . 3.500 3.496 3.267 3.615 0.115 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
111 1 32 GLU QG 1 33 TYR H 5.000 . 5.700 4.283 4.130 4.468 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
112 1 33 TYR H 1 33 TYR HB3 3.500 . 3.500 3.776 3.734 3.827 0.327 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
113 1 33 TYR HA 1 34 PHE H 2.800 . 2.800 2.659 2.528 2.731 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
114 1 33 TYR HB2 1 34 PHE H 2.800 . 2.800 2.846 2.740 2.953 0.153 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
115 1 33 TYR QD 1 34 PHE H 5.000 . 7.000 4.056 3.934 4.169 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
116 1 34 PHE H 1 34 PHE HB3 3.500 . 3.500 3.509 3.462 3.547 0.047 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
117 1 34 PHE H 1 34 PHE QD 5.000 . 5.500 3.126 2.766 3.655 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
118 1 34 PHE HB3 1 35 ILE H 3.500 . 3.500 3.551 3.423 3.641 0.141 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
119 1 34 PHE H 1 46 ALA MB 5.000 . 5.400 3.109 2.912 3.403 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
120 1 34 PHE H 1 47 ARG HB2 5.000 . 5.000 3.912 3.785 4.117 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
121 1 34 PHE HB2 1 47 ARG H 3.500 . 3.500 3.030 2.914 3.152 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
122 1 34 PHE H 1 48 ASP HA 3.500 . 3.500 3.560 3.523 3.607 0.107 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
123 1 35 ILE H 1 35 ILE HB 2.800 . 2.800 2.400 2.274 2.452 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
124 1 35 ILE H 1 35 ILE MD 5.000 . 5.400 3.341 3.167 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
125 1 35 ILE MD 1 36 LEU H 5.000 . 5.400 3.513 3.083 3.742 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
126 1 35 ILE H 1 46 ALA MB 5.000 . 5.400 3.864 3.562 3.966 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
127 1 35 ILE HA 1 47 ARG H 5.000 . 5.000 3.994 3.766 4.187 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
128 1 36 LEU H 1 36 LEU QB 3.500 . 4.200 2.316 2.173 2.457 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
129 1 36 LEU H 1 37 GLU H 3.500 . 3.500 1.983 1.917 2.160 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
130 1 36 LEU QB 1 37 GLU H 3.500 . 4.200 2.674 2.286 3.181 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
131 1 36 LEU QD 1 37 GLU H 5.000 . 6.500 3.697 2.593 4.107 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
132 1 36 LEU H 1 46 ALA HA 3.500 . 3.500 2.717 2.076 3.501 0.001 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
133 1 36 LEU QD 1 46 ALA H 5.000 . 6.500 4.305 3.992 4.856 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
134 1 37 GLU H 1 37 GLU QB 3.500 . 4.200 2.772 2.149 3.274 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
135 1 37 GLU HA 1 38 GLU H 2.800 . 2.800 2.540 2.227 2.881 0.081 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
136 1 37 GLU QB 1 38 GLU H 5.000 . 5.700 2.833 1.958 3.841 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
137 1 37 GLU QG 1 38 GLU H . . 4.200 2.737 1.950 3.799 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
138 1 37 GLU QB 1 45 ARG H 5.000 . 5.700 3.976 1.975 5.185 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
139 1 38 GLU H 1 38 GLU HB3 3.500 . 3.500 3.039 2.549 3.568 0.068 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
140 1 38 GLU HA 1 39 SER H 2.800 . 2.800 2.846 2.015 3.107 0.307 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
141 1 38 GLU HB2 1 39 SER H 5.000 . 5.000 4.311 2.950 4.479 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
142 1 38 GLU QG 1 39 SER H 5.000 . 5.700 3.532 3.054 4.642 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
143 1 39 SER HA 1 40 ASN H 3.500 . 3.500 2.997 2.230 3.547 0.047 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
144 1 39 SER HB2 1 40 ASN H 5.000 . 5.000 3.498 2.333 4.405 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
145 1 39 SER HB3 1 41 LEU H 5.000 . 5.000 3.809 2.641 5.158 0.158 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
146 1 40 ASN H 1 41 LEU H 5.000 . 5.000 2.878 1.986 3.451 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
147 1 40 ASN HA 1 41 LEU H 5.000 . 5.000 2.969 2.508 3.545 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
148 1 40 ASN QB 1 41 LEU H 5.000 . 5.700 3.772 2.363 4.100 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
149 1 41 LEU H 1 41 LEU HB3 3.500 . 3.500 3.382 2.746 3.912 0.412 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
150 1 41 LEU H 1 41 LEU HG 3.500 . 3.500 2.529 1.875 3.569 0.069 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
151 1 42 PRO HA 1 43 TRP H 5.000 . 5.000 3.564 3.495 3.605 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
152 1 42 PRO QB 1 43 TRP H 3.500 . 4.200 2.840 1.961 3.268 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
153 1 42 PRO QG 1 43 TRP H 5.000 . 5.700 3.177 2.695 3.555 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
154 1 42 PRO QD 1 43 TRP H 5.000 . 5.700 3.033 2.630 3.344 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
155 1 42 PRO HA 1 58 SER H 3.500 . 3.500 3.321 2.761 3.571 0.071 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
156 1 43 TRP H 1 43 TRP HB3 3.500 . 3.500 3.558 3.519 3.708 0.208 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
157 1 43 TRP HA 1 44 TRP H 2.800 . 2.800 2.296 2.185 2.571 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
158 1 43 TRP HB3 1 44 TRP H 3.500 . 3.500 3.253 2.323 3.567 0.067 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
159 1 43 TRP HA 1 58 SER H . . 3.500 3.181 2.510 3.562 0.062 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
160 1 44 TRP H 1 44 TRP HB3 3.500 . 3.500 3.584 3.449 3.695 0.195 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
161 1 44 TRP H 1 44 TRP HD1 5.000 . 5.000 3.757 3.333 4.363 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
162 1 44 TRP HA 1 45 ARG H 2.800 . 2.800 2.687 2.385 2.822 0.022 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
163 1 44 TRP HB3 1 45 ARG H 2.800 . 2.800 1.965 1.845 2.766 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
164 1 44 TRP H 1 56 ILE HB 3.500 . 3.500 3.207 2.134 3.560 0.060 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
165 1 44 TRP H 1 57 PRO HA 5.000 . 5.000 3.825 3.320 4.643 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
166 1 44 TRP H 1 58 SER H 5.000 . 5.000 4.425 3.916 4.982 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
167 1 44 TRP HE1 1 58 SER QB 5.000 . 5.700 3.201 2.145 5.131 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
168 1 45 ARG H 1 45 ARG QB 3.500 . 4.200 2.488 2.177 2.578 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
169 1 45 ARG H 1 45 ARG QD 5.000 . 5.700 4.668 3.778 5.004 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
170 1 45 ARG HA 1 46 ALA H 2.800 . 2.800 2.505 2.429 2.680 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
171 1 45 ARG QB 1 46 ALA H 5.000 . 5.700 3.974 3.888 4.047 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
172 1 45 ARG QG 1 46 ALA H 5.000 . 5.700 4.154 3.878 4.657 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
173 1 45 ARG HA 1 54 GLY H 5.000 . 5.000 3.785 3.298 4.056 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
174 1 45 ARG HA 1 56 ILE H 5.000 . 5.000 4.099 3.882 4.751 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
175 1 46 ALA HA 1 47 ARG H 2.800 . 2.800 2.452 2.310 2.608 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
176 1 46 ALA MB 1 47 ARG H 3.500 . 3.900 2.564 2.235 2.934 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
177 1 46 ALA H 1 54 GLY H 3.500 . 3.500 3.638 3.575 3.711 0.211 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
178 1 46 ALA MB 1 54 GLY H 5.000 . 5.400 4.496 4.347 4.532 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
179 1 46 ALA H 1 55 TYR HA 5.000 . 5.000 3.661 3.220 3.886 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
180 1 46 ALA H 1 56 ILE MD 5.000 . 5.400 2.492 1.802 4.310 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
181 1 47 ARG HA 1 48 ASP H 2.800 . 2.800 2.368 2.278 2.469 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
182 1 47 ARG QG 1 48 ASP H 3.500 . 4.200 3.817 3.681 3.875 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
183 1 48 ASP H 1 48 ASP HB2 3.500 . 3.500 3.599 3.564 3.657 0.157 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
184 1 48 ASP HA 1 49 LYS H 3.500 . 3.500 2.897 2.795 3.215 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
185 1 48 ASP HB3 1 49 LYS H 3.500 . 3.500 3.517 3.468 3.541 0.041 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
186 1 48 ASP HB3 1 50 ASN H 5.000 . 5.000 4.467 4.222 4.839 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
187 1 48 ASP H 1 52 GLN H 5.000 . 5.000 3.129 2.859 4.273 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
188 1 49 LYS H 1 49 LYS QG 3.500 . 4.200 3.177 2.082 3.960 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
189 1 49 LYS H 1 49 LYS QB 3.500 . 4.200 2.126 1.958 2.501 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
190 1 49 LYS H 1 50 ASN H . . 3.500 2.803 2.335 3.165 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
191 1 49 LYS HA 1 50 ASN H 3.500 . 3.500 3.164 2.848 3.488 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
192 1 49 LYS QG 1 50 ASN H 5.000 . 5.700 4.468 2.295 4.885 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
193 1 49 LYS QB 1 50 ASN H 5.000 . 5.700 3.529 2.963 3.892 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
194 1 49 LYS H 1 51 GLY H 5.000 . 5.000 4.631 3.511 5.042 0.042 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
195 1 49 LYS HA 1 51 GLY H 5.000 . 5.000 3.857 3.434 5.034 0.034 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
196 1 50 ASN H 1 50 ASN HA 2.800 . 2.800 2.949 2.913 2.973 0.173 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
197 1 50 ASN H 1 50 ASN HB2 2.800 . 2.800 2.411 2.064 2.800 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
198 1 50 ASN HA 1 51 GLY H 3.500 . 3.500 3.303 3.112 3.547 0.047 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
199 1 50 ASN HB3 1 51 GLY H 5.000 . 5.000 4.107 3.221 4.445 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
200 1 50 ASN HB3 1 52 GLN H 5.000 . 5.000 4.247 3.740 4.993 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
201 1 51 GLY QA 1 52 GLN H 5.000 . 5.700 2.835 2.787 2.861 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
202 1 52 GLN H 1 52 GLN HB3 3.500 . 3.500 3.540 3.471 3.894 0.394 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
203 1 52 GLN HA 1 53 GLU H 2.800 . 2.800 2.265 2.200 2.953 0.153 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
204 1 52 GLN HB3 1 53 GLU H 3.500 . 3.500 3.310 1.969 3.520 0.020 30 0 "[ . 1 . 2 . 3 . 4 ]" 1
205 1 52 GLN QG 1 53 GLU H 5.000 . 5.700 3.845 3.529 4.392 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
206 1 53 GLU H 1 53 GLU QB 3.500 . 4.200 2.545 2.187 2.906 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
207 1 53 GLU HA 1 54 GLY H 2.800 . 2.800 2.336 2.279 2.395 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
208 1 53 GLU QG 1 54 GLY H 5.000 . 5.700 3.601 1.984 4.207 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
209 1 53 GLU QB 1 54 GLY H 3.500 . 4.200 2.998 2.714 3.597 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
210 1 54 GLY QA 1 55 TYR H 3.500 . 4.200 2.269 2.171 2.355 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
211 1 54 GLY H 1 55 TYR H 5.000 . 5.000 4.191 3.732 4.382 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
212 1 55 TYR H 1 55 TYR HB2 2.800 . 2.800 2.314 2.120 2.516 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
213 1 55 TYR H 1 55 TYR QD 5.000 . 7.000 2.696 2.024 3.513 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
214 1 55 TYR HA 1 56 ILE H 2.800 . 2.800 2.237 2.160 2.397 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
215 1 56 ILE H 1 56 ILE MD 5.000 . 5.400 2.809 2.310 3.965 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
216 1 57 PRO HA 1 58 SER H 2.800 . 2.800 2.234 2.211 2.286 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
217 1 57 PRO QB 1 58 SER H 5.000 . 5.700 3.408 3.147 3.728 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
218 1 57 PRO QB 1 59 ASN H 5.000 . 5.700 3.280 2.649 3.808 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
219 1 57 PRO QB 1 60 TYR H 5.000 . 5.700 2.246 2.139 2.471 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
220 1 58 SER HA 1 59 ASN H 5.000 . 5.000 3.564 3.472 3.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
221 1 58 SER HA 1 60 TYR H 5.000 . 5.000 4.479 4.283 4.744 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
222 1 59 ASN H 1 59 ASN HB2 3.500 . 3.500 3.524 3.506 3.582 0.082 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
223 1 59 ASN H 1 60 TYR H 3.500 . 3.500 2.634 2.260 2.766 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
224 1 59 ASN HA 1 60 TYR H 5.000 . 5.000 3.523 3.505 3.534 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
225 1 59 ASN HB3 1 60 TYR H 3.500 . 3.500 3.717 3.664 3.758 0.258 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
226 1 59 ASN HA 1 61 VAL H 5.000 . 5.000 4.184 3.701 4.674 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
227 1 60 TYR H 1 60 TYR HB3 3.500 . 3.500 3.403 3.360 3.491 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
228 1 60 TYR H 1 61 VAL QG 5.000 . 6.500 3.605 3.228 3.782 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
229 1 60 TYR HA 1 61 VAL H 5.000 . 5.000 3.534 3.239 3.599 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
230 1 60 TYR HB2 1 61 VAL H 5.000 . 5.000 3.109 2.782 3.865 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
231 1 61 VAL H 1 61 VAL QG 3.500 . 5.000 1.925 1.867 2.178 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
232 1 61 VAL H 1 62 THR H 5.000 . 5.000 4.542 4.434 4.599 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
233 1 61 VAL HA 1 62 THR H 2.800 . 2.800 2.420 2.303 2.535 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
234 1 61 VAL HB 1 62 THR H 3.500 . 3.500 2.487 2.247 2.777 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
235 1 61 VAL QG 1 62 THR H 5.000 . 6.500 3.206 3.055 3.355 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
236 1 62 THR H 1 62 THR MG 3.500 . 3.900 1.963 1.926 2.065 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
237 1 62 THR HA 1 63 GLU H 5.000 . 5.000 3.129 2.715 3.239 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
238 1 62 THR HB 1 63 GLU H 5.000 . 5.000 3.480 3.459 3.738 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
239 1 62 THR MG 1 63 GLU H 5.000 . 5.400 2.119 1.945 3.188 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
240 1 63 GLU H 1 63 GLU QB 3.500 . 4.200 2.148 2.013 2.303 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
241 1 63 GLU HA 1 64 ALA H 5.000 . 5.000 2.252 2.191 2.535 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
242 1 63 GLU QB 1 64 ALA H 5.000 . 5.700 3.373 2.797 3.890 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
243 1 63 GLU QG 1 64 ALA H 5.000 . 5.700 3.408 2.359 4.649 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
244 1 64 ALA HA 1 65 GLU H 5.000 . 5.000 3.142 2.344 3.596 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
245 1 64 ALA MB 1 65 GLU H 5.000 . 5.400 2.587 1.949 3.713 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
246 1 65 GLU H 1 65 GLU HB2 3.500 . 3.500 2.466 1.989 3.412 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
247 1 10 LYS HA 1 35 ILE H 5.000 . 5.000 2.539 1.985 4.599 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
248 1 11 VAL QG 1 34 PHE H 5.000 . 6.500 4.122 3.836 4.350 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
249 1 11 VAL QG 1 63 GLU H 5.000 . 6.500 4.534 4.370 4.627 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
250 1 12 VAL H 1 61 VAL HA 5.000 . 5.000 4.476 4.385 4.694 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
251 1 12 VAL H 1 62 THR MG . . 3.900 2.521 2.353 2.748 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
252 1 13 ALA MB 1 30 GLY H 5.000 . 5.400 2.573 2.077 3.129 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
253 1 13 ALA H 1 33 TYR QE 5.000 . 5.500 4.154 3.571 4.752 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
254 1 24 ASP HA 1 55 TYR H 2.800 . 2.800 2.285 1.963 2.812 0.012 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
255 1 25 LEU QD 1 47 ARG H 5.000 . 6.500 3.650 3.349 3.817 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
256 1 25 LEU QD 1 48 ASP H 5.000 . 5.000 2.385 2.009 2.646 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
257 1 25 LEU QD 1 53 GLU H 5.000 . 6.500 3.835 3.224 4.112 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
258 1 28 ARG H 1 33 TYR QE 5.000 . 5.500 3.461 2.970 3.975 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
259 1 13 ALA MB 1 31 ASP H 5.000 . 5.400 2.508 1.965 2.745 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
260 1 31 ASP H 1 33 TYR QE 5.000 . 5.500 5.154 4.740 5.300 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
261 1 35 ILE MD 1 37 GLU H 5.000 . 5.400 4.262 4.192 4.384 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
262 1 36 LEU H 1 46 ALA MB 5.000 . 5.400 3.164 2.921 3.693 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
263 1 60 TYR H 1 61 VAL H . . 2.800 2.774 2.549 2.852 0.052 35 0 "[ . 1 . 2 . 3 . 4 ]" 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 202
_Distance_constraint_stats_list.Viol_count 770
_Distance_constraint_stats_list.Viol_total 3090.814
_Distance_constraint_stats_list.Viol_max 0.583
_Distance_constraint_stats_list.Viol_rms 0.0373
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0956
_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 4 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 LEU 0.263 0.079 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 LYS 0.263 0.079 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 VAL 5.592 0.583 35 1 "[ . 1 . 2 . 3 + 4 ]"
1 12 VAL 29.146 0.333 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LEU 2.407 0.078 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 TYR 1.748 0.078 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 ASN 19.554 0.307 15 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 ASP 13.020 0.307 15 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 GLU 12.623 0.333 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 TYR 2.841 0.208 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 PHE 2.625 0.120 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 LEU 1.134 0.071 30 0 "[ . 1 . 2 . 3 . 4 ]"
1 37 GLU 2.632 0.166 22 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLU 0.816 0.458 36 0 "[ . 1 . 2 . 3 . 4 ]"
1 39 SER 3.277 0.400 36 0 "[ . 1 . 2 . 3 . 4 ]"
1 41 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 TRP 1.651 0.071 34 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 TRP 4.093 0.458 36 0 "[ . 1 . 2 . 3 . 4 ]"
1 45 ARG 5.711 0.176 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 47 ARG 2.965 0.120 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 48 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 49 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 50 ASN 0.194 0.037 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 51 GLY 0.099 0.052 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 52 GLN 0.293 0.052 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 53 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 54 GLY 0.340 0.044 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 55 TYR 4.213 0.176 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 56 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 57 PRO 1.626 0.071 34 0 "[ . 1 . 2 . 3 . 4 ]"
1 58 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 60 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 61 VAL 4.718 0.232 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 62 THR 0.659 0.037 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 63 GLU 4.043 0.270 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 64 ALA 5.436 0.583 35 1 "[ . 1 . 2 . 3 + 4 ]"
1 65 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 66 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
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 4 SER HA 1 5 THR H 5.000 . 5.000 2.771 2.208 3.587 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
2 1 5 THR MG 1 6 SER H 5.000 . 5.400 3.817 1.930 4.367 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
3 1 7 GLU H 1 7 GLU HB2 3.500 . 3.500 2.700 2.096 3.455 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
4 1 7 GLU QG 1 8 LEU H 5.000 . 5.700 4.446 3.814 4.744 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
5 1 8 LEU H 1 9 LYS H 5.000 . 5.000 4.194 3.114 4.637 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
6 1 8 LEU HA 1 9 LYS H 2.800 . 2.800 2.436 2.208 2.879 0.079 35 0 "[ . 1 . 2 . 3 . 4 ]" 2
7 1 9 LYS QB 1 9 LYS QE 3.500 . 4.900 3.222 1.976 3.736 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
8 1 9 LYS H 1 35 ILE MG 5.000 . 5.400 3.953 3.190 4.505 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
9 1 10 LYS HA 1 10 LYS QG 3.500 . 4.200 2.643 2.057 3.443 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
10 1 10 LYS HA 1 11 VAL QG 5.000 . 6.500 3.011 2.881 3.700 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
11 1 10 LYS HA 1 34 PHE HA 3.500 . 3.500 2.427 1.956 3.018 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
12 1 10 LYS HA 1 34 PHE QD 5.000 . 7.000 4.262 2.933 4.776 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
13 1 10 LYS QB 1 34 PHE QE 5.000 . 7.700 4.173 3.123 4.959 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
14 1 11 VAL H 1 11 VAL QG 3.500 . 5.000 2.273 1.789 2.455 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
15 1 11 VAL HA 1 11 VAL HB 2.800 . 2.800 2.562 2.492 2.644 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
16 1 11 VAL HA 1 63 GLU HA 2.800 . 2.800 2.560 2.278 2.928 0.128 35 0 "[ . 1 . 2 . 3 . 4 ]" 2
17 1 11 VAL QG 1 63 GLU QG 5.000 . 7.200 3.858 3.273 4.200 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
18 1 11 VAL HA 1 64 ALA H 2.800 . 2.800 2.076 1.680 2.312 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
19 1 11 VAL HA 1 64 ALA MB 5.000 . 5.400 3.021 2.607 3.214 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
20 1 12 VAL H 1 12 VAL MG2 3.500 . 3.900 3.215 3.134 3.337 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
21 1 12 VAL H 1 12 VAL MG1 3.500 . 3.900 3.340 3.295 3.391 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
22 1 12 VAL HA 1 12 VAL HB 2.800 . 2.800 2.939 2.914 2.957 0.157 33 0 "[ . 1 . 2 . 3 . 4 ]" 2
23 1 12 VAL HA 1 12 VAL MG1 3.500 . 3.900 2.914 2.875 2.965 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
24 1 12 VAL HA 1 12 VAL MG2 3.500 . 3.900 2.150 2.098 2.178 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
25 1 12 VAL MG1 1 13 ALA H 3.500 . 3.900 1.907 1.877 1.931 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
26 1 12 VAL MG2 1 13 ALA H 3.500 . 3.900 3.056 2.901 3.165 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
27 1 12 VAL HA 1 32 GLU HB2 3.500 . 3.500 3.782 3.737 3.833 0.333 20 0 "[ . 1 . 2 . 3 . 4 ]" 2
28 1 12 VAL HA 1 33 TYR H 3.500 . 3.500 3.568 3.502 3.708 0.208 19 0 "[ . 1 . 2 . 3 . 4 ]" 2
29 1 12 VAL HA 1 33 TYR QE 5.000 . 7.000 4.708 3.976 5.228 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
30 1 12 VAL H 1 61 VAL HB 3.500 . 3.500 3.612 3.560 3.732 0.232 35 0 "[ . 1 . 2 . 3 . 4 ]" 2
31 1 12 VAL H 1 62 THR H 3.500 . 3.500 2.374 2.263 2.824 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
32 1 12 VAL H 1 63 GLU HA 3.500 . 3.500 3.593 3.544 3.770 0.270 37 0 "[ . 1 . 2 . 3 . 4 ]" 2
33 1 14 LEU HA 1 14 LEU QD 3.500 . 5.000 2.058 1.942 2.281 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
34 1 14 LEU HA 1 15 TYR H 3.500 . 3.500 3.535 3.357 3.578 0.078 20 0 "[ . 1 . 2 . 3 . 4 ]" 2
35 1 14 LEU HA 1 30 GLY H 5.000 . 5.000 3.702 3.337 4.082 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
36 1 14 LEU HG 1 61 VAL HA 3.500 . 3.500 2.911 2.357 3.365 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
37 1 14 LEU H 1 62 THR H 5.000 . 5.000 5.015 4.985 5.037 0.037 18 0 "[ . 1 . 2 . 3 . 4 ]" 2
38 1 17 TYR HA 1 18 MET H 2.800 . 2.800 2.446 2.211 2.584 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
39 1 17 TYR H 1 27 LEU H 5.000 . 5.000 3.720 3.353 3.889 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
40 1 17 TYR QB 1 27 LEU H 3.500 . 4.200 3.329 3.164 3.407 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
41 1 17 TYR QD 1 27 LEU H 5.000 . 7.000 3.320 2.114 4.506 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
42 1 17 TYR QD 1 27 LEU HB2 5.000 . 7.000 2.525 1.993 3.488 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
43 1 17 TYR QD 1 27 LEU QD 5.000 . 8.500 1.907 1.743 2.980 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
44 1 18 MET HA 1 19 PRO QD 3.500 . 4.200 1.949 1.918 2.041 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
45 1 20 MET H 1 20 MET HB2 3.500 . 3.500 2.478 2.368 2.717 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
46 1 20 MET H 1 21 ASN H 3.500 . 3.500 2.219 1.985 2.624 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
47 1 20 MET HB2 1 21 ASN H 3.500 . 3.500 2.274 1.991 2.702 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
48 1 20 MET H 1 24 ASP QB 5.000 . 5.700 2.203 1.968 3.770 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
49 1 21 ASN H 1 21 ASN QD 5.000 . 5.700 4.182 2.800 4.925 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
50 1 22 ALA MB 1 23 ASN QD 5.000 . 6.100 3.730 2.643 4.486 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
51 1 23 ASN H 1 24 ASP H 3.500 . 3.500 2.695 2.143 2.954 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
52 1 23 ASN HA 1 24 ASP H 3.500 . 3.500 3.538 3.529 3.544 0.044 10 0 "[ . 1 . 2 . 3 . 4 ]" 2
53 1 24 ASP HA 1 54 GLY QA 5.000 . 5.700 3.811 3.557 4.220 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
54 1 25 LEU QB 1 27 LEU QD 3.500 . 5.700 2.090 1.807 3.298 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
55 1 25 LEU QD 1 27 LEU QD 5.000 . 8.000 2.470 1.864 3.665 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
56 1 25 LEU QD 1 47 ARG HA 5.000 . 5.000 2.092 1.880 2.312 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
57 1 25 LEU QD 1 53 GLU HA 5.000 . 6.500 2.462 2.020 2.983 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
58 1 25 LEU H 1 55 TYR H 3.500 . 3.500 2.011 1.931 2.683 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
59 1 26 GLN H 1 26 GLN QB 3.500 . 4.200 2.268 2.074 2.799 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
60 1 26 GLN QB 1 27 LEU H 5.000 . 5.700 3.959 3.514 4.049 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
61 1 27 LEU HA 1 27 LEU QD 3.500 . 5.000 2.821 1.858 3.001 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
62 1 27 LEU QD 1 56 ILE QG 5.000 . 7.200 2.199 1.668 3.287 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
63 1 27 LEU QD 1 56 ILE MG 5.000 . 6.900 2.119 1.667 2.543 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
64 1 27 LEU QD 1 56 ILE MD 5.000 . 6.900 2.330 1.573 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
65 1 27 LEU QD 1 60 TYR HB3 5.000 . 6.500 3.021 2.166 3.637 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
66 1 27 LEU QD 1 61 VAL QG 5.000 . 8.000 1.942 1.687 2.353 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
67 1 29 LYS HA 1 29 LYS QG 3.500 . 4.200 2.557 2.187 3.441 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
68 1 32 GLU H 1 32 GLU HB2 2.800 . 2.800 2.791 2.652 2.866 0.066 33 0 "[ . 1 . 2 . 3 . 4 ]" 2
69 1 32 GLU HA 1 32 GLU QG 3.500 . 4.200 2.558 2.431 2.709 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
70 1 33 TYR H 1 33 TYR QD 3.500 . 5.500 2.879 2.421 3.286 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
71 1 34 PHE HA 1 34 PHE HB3 2.800 . 2.800 2.683 2.668 2.698 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
72 1 34 PHE HA 1 35 ILE H 2.800 . 2.800 2.212 2.171 2.242 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
73 1 34 PHE QD 1 35 ILE H 5.000 . 7.000 4.006 3.261 4.410 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
74 1 34 PHE HA 1 46 ALA MB 5.000 . 5.400 4.317 4.061 4.382 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
75 1 34 PHE H 1 47 ARG H 3.500 . 3.500 2.916 2.603 3.178 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
76 1 34 PHE QD 1 47 ARG QG 5.000 . 7.700 6.098 5.648 6.362 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
77 1 35 ILE HB 1 35 ILE MD 3.500 . 3.900 3.203 3.197 3.208 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
78 1 35 ILE MG 1 36 LEU H 5.000 . 5.400 2.587 1.891 3.018 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
79 1 35 ILE MG 1 44 TRP HB3 5.000 . 5.400 3.384 2.671 3.917 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
80 1 35 ILE MD 1 44 TRP HB3 5.000 . 5.400 3.289 2.442 3.574 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
81 1 35 ILE MG 1 45 ARG H 5.000 . 5.400 4.093 3.626 4.401 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
82 1 35 ILE HB 1 46 ALA MB 5.000 . 5.400 4.362 4.241 4.419 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
83 1 35 ILE MD 1 46 ALA HA 5.000 . 5.400 3.656 3.309 3.828 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
84 1 36 LEU H 1 45 ARG QB 5.000 . 5.700 4.392 3.859 4.752 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
85 1 36 LEU QB 1 45 ARG H 5.000 . 5.700 4.486 3.238 4.983 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
86 1 36 LEU QB 1 46 ALA HA 3.500 . 4.200 3.229 2.696 3.494 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
87 1 36 LEU QD 1 47 ARG HE 5.000 . 6.500 3.181 1.712 4.509 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
88 1 37 GLU H 1 45 ARG H 3.500 . 3.500 3.470 2.934 3.666 0.166 22 0 "[ . 1 . 2 . 3 . 4 ]" 2
89 1 38 GLU HA 1 38 GLU QG 3.500 . 4.200 3.332 3.303 3.493 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
90 1 38 GLU HA 1 44 TRP HD1 3.500 . 3.500 2.735 2.124 3.958 0.458 36 0 "[ . 1 . 2 . 3 . 4 ]" 2
91 1 39 SER HB2 1 44 TRP HD1 3.500 . 3.500 3.578 3.522 3.900 0.400 36 0 "[ . 1 . 2 . 3 . 4 ]" 2
92 1 41 LEU QD 1 42 PRO QG 5.000 . 7.200 3.855 2.259 4.554 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
93 1 41 LEU QD 1 42 PRO QD 5.000 . 7.200 2.875 1.855 3.299 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
94 1 42 PRO QG 1 43 TRP HD1 5.000 . 5.700 2.846 2.472 3.164 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
95 1 43 TRP HA 1 43 TRP HB3 2.800 . 2.800 2.496 2.439 2.547 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
96 1 43 TRP HA 1 43 TRP HE3 3.500 . 3.500 3.187 2.983 3.524 0.024 20 0 "[ . 1 . 2 . 3 . 4 ]" 2
97 1 43 TRP HB3 1 43 TRP HE3 2.800 . 2.800 2.678 2.550 2.753 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
98 1 43 TRP HA 1 57 PRO HA 2.800 . 2.800 2.193 1.957 2.809 0.009 6 0 "[ . 1 . 2 . 3 . 4 ]" 2
99 1 43 TRP HD1 1 57 PRO HA 5.000 . 5.000 4.988 4.190 5.071 0.071 34 0 "[ . 1 . 2 . 3 . 4 ]" 2
100 1 43 TRP HE3 1 57 PRO HA 5.000 . 5.000 3.517 2.971 4.239 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
101 1 43 TRP HE3 1 57 PRO QG 3.500 . 4.200 3.523 3.451 3.637 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
102 1 44 TRP H 1 56 ILE H 3.500 . 3.500 2.152 1.914 2.514 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
103 1 44 TRP H 1 56 ILE MD 5.000 . 5.400 4.326 3.825 4.792 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
104 1 45 ARG HA 1 55 TYR HA 2.800 . 2.800 2.900 2.820 2.976 0.176 31 0 "[ . 1 . 2 . 3 . 4 ]" 2
105 1 47 ARG H 1 47 ARG HB2 3.500 . 3.500 2.388 2.276 2.597 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
106 1 47 ARG HA 1 47 ARG HB3 2.800 . 2.800 2.534 2.482 2.606 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
107 1 47 ARG HA 1 47 ARG QG 3.500 . 4.200 2.346 2.206 2.412 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
108 1 47 ARG HB3 1 48 ASP H 3.500 . 3.500 2.695 2.454 3.028 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
109 1 47 ARG HA 1 53 GLU HA 2.800 . 2.800 2.106 1.963 2.619 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
110 1 47 ARG HA 1 53 GLU QG 5.000 . 5.700 4.559 3.290 5.151 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
111 1 47 ARG HE 1 53 GLU QG 5.000 . 5.700 3.805 1.975 4.998 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
112 1 47 ARG HE 1 53 GLU QB 5.000 . 5.700 3.235 1.963 5.140 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
113 1 47 ARG HA 1 54 GLY H 3.500 . 3.500 3.428 3.265 3.544 0.044 35 0 "[ . 1 . 2 . 3 . 4 ]" 2
114 1 48 ASP HA 1 48 ASP HB2 2.800 . 2.800 2.472 2.456 2.531 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
115 1 48 ASP H 1 53 GLU HA 5.000 . 5.000 4.015 3.724 4.387 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
116 1 50 ASN H 1 51 GLY H 2.800 . 2.800 2.257 1.952 2.764 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
117 1 50 ASN H 1 52 GLN H 3.500 . 3.500 3.309 2.913 3.537 0.037 9 0 "[ . 1 . 2 . 3 . 4 ]" 2
118 1 51 GLY H 1 52 GLN H 2.800 . 2.800 2.456 1.989 2.852 0.052 14 0 "[ . 1 . 2 . 3 . 4 ]" 2
119 1 53 GLU HA 1 53 GLU QG 3.500 . 4.200 2.960 2.137 3.364 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
120 1 55 TYR HB3 1 55 TYR QD 2.800 . 4.800 2.378 2.301 2.723 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
121 1 55 TYR HB3 1 56 ILE H 3.500 . 3.500 3.097 2.592 3.488 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
122 1 56 ILE H 1 56 ILE HB 3.500 . 3.500 2.499 2.294 2.807 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
123 1 60 TYR HB2 1 61 VAL QG 5.000 . 6.500 3.168 2.942 3.297 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
124 1 61 VAL HA 1 61 VAL HB 2.800 . 2.800 2.496 2.484 2.505 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
125 1 63 GLU H 1 64 ALA H 5.000 . 5.000 4.547 3.487 4.682 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
126 1 64 ALA H 1 65 GLU H 5.000 . 5.000 3.594 2.801 4.714 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
127 1 65 GLU HA 1 66 ASP H 5.000 . 5.000 2.691 2.206 3.590 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
128 1 5 THR HA 1 8 LEU QB 5.000 . 5.700 4.131 3.160 5.010 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
129 1 5 THR HA 1 8 LEU QD 5.000 . 6.500 3.747 2.243 4.801 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
130 1 7 GLU HA 1 7 GLU QG 3.500 . 4.200 2.300 2.032 2.878 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
131 1 8 LEU QD 1 35 ILE H 5.000 . 6.500 4.279 3.296 4.891 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
132 1 8 LEU QD 1 36 LEU HA 5.000 . 6.500 3.025 1.877 4.711 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
133 1 9 LYS QG 1 10 LYS QE 5.000 . 6.400 3.993 2.295 5.146 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
134 1 11 VAL QG 1 33 TYR HB2 5.000 . 6.500 2.385 1.954 2.566 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
135 1 11 VAL QG 1 34 PHE HA 5.000 . 6.500 3.880 3.440 4.231 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
136 1 11 VAL HA 1 61 VAL HB 5.000 . 5.000 4.650 4.475 4.816 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
137 1 11 VAL HA 1 61 VAL QG 5.000 . 6.500 4.769 4.626 4.931 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
138 1 11 VAL QG 1 62 THR H 5.000 . 6.500 3.780 3.558 4.118 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
139 1 11 VAL QG 1 63 GLU HA 5.000 . 6.500 2.763 2.350 2.940 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
140 1 11 VAL H 1 64 ALA HA 3.500 . 3.500 3.629 3.551 4.083 0.583 35 1 "[ . 1 . 2 . 3 + 4 ]" 2
141 1 12 VAL MG1 1 30 GLY QA 5.000 . 6.100 3.415 3.199 3.745 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
142 1 12 VAL MG2 1 30 GLY QA 5.000 . 6.100 4.163 4.107 4.235 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
143 1 12 VAL HA 1 32 GLU HB3 3.500 . 3.500 2.481 2.320 2.627 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
144 1 12 VAL MG1 1 32 GLU HA 5.000 . 5.400 4.184 4.108 4.281 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
145 1 12 VAL MG2 1 32 GLU HA 5.000 . 5.400 3.467 3.317 3.542 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
146 1 12 VAL MG1 1 32 GLU QG 3.500 . 4.600 3.206 2.968 3.350 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
147 1 12 VAL MG2 1 32 GLU QG 3.500 . 4.600 1.672 1.635 1.822 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
148 1 12 VAL HA 1 33 TYR QD 3.500 . 5.500 4.547 3.830 5.101 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
149 1 13 ALA H 1 33 TYR QD 5.000 . 7.000 5.244 4.879 5.724 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
150 1 13 ALA H 1 61 VAL QG 5.000 . 6.500 4.393 4.266 4.469 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
151 1 13 ALA MB 1 61 VAL HA 5.000 . 5.400 4.047 3.798 4.343 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
152 1 14 LEU QD 1 62 THR HB 3.500 . 5.000 2.615 1.831 3.242 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
153 1 14 LEU QD 1 62 THR MG 3.500 . 5.400 2.571 1.836 3.267 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
154 1 17 TYR HA 1 17 TYR QD 3.500 . 5.500 2.499 2.054 3.140 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
155 1 17 TYR QB 1 27 LEU HB2 5.000 . 5.700 1.938 1.871 1.968 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
156 1 17 TYR QB 1 27 LEU QD 5.000 . 7.200 2.739 2.030 3.542 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
157 1 18 MET HA 1 19 PRO QG 3.500 . 4.200 3.897 3.873 3.982 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
158 1 18 MET HA 1 26 GLN QG 5.000 . 5.700 3.167 2.183 5.151 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
159 1 19 PRO QB 1 22 ALA HA 3.500 . 4.200 3.758 3.084 3.847 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
160 1 19 PRO QG 1 22 ALA HA 5.000 . 5.700 5.098 4.640 5.195 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
161 1 19 PRO HA 1 24 ASP QB 3.500 . 4.200 1.870 1.820 1.972 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
162 1 19 PRO QB 1 24 ASP QB 3.500 . 4.900 2.758 1.972 3.267 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
163 1 23 ASN HA 1 23 ASN HB2 2.800 . 2.800 2.956 2.953 2.961 0.161 13 0 "[ . 1 . 2 . 3 . 4 ]" 2
164 1 23 ASN HB3 1 24 ASP HA 3.500 . 3.500 3.772 3.755 3.807 0.307 15 0 "[ . 1 . 2 . 3 . 4 ]" 2
165 1 24 ASP HA 1 55 TYR QB 3.500 . 4.200 1.952 1.887 2.270 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
166 1 25 LEU QD 1 46 ALA HA 5.000 . 6.500 4.320 3.933 4.813 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
167 1 25 LEU QD 1 46 ALA MB 5.000 . 6.900 2.965 2.341 3.392 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
168 1 25 LEU QD 1 47 ARG HB3 3.500 . 5.000 3.772 3.681 3.865 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
169 1 25 LEU QD 1 48 ASP HB2 3.500 . 5.000 3.504 3.295 3.752 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
170 1 25 LEU QB 1 54 GLY QA 3.500 . 4.900 1.955 1.883 2.315 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
171 1 25 LEU QD 1 54 GLY QA 5.000 . 7.200 2.282 1.930 2.682 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
172 1 25 LEU QB 1 55 TYR HA 3.500 . 4.200 3.925 3.597 4.037 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
173 1 25 LEU QD 1 55 TYR HA 5.000 . 6.500 4.627 4.066 5.026 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
174 1 27 LEU QD 1 57 PRO QD 3.500 . 5.700 2.201 1.617 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
175 1 31 ASP QB 1 33 TYR QE 3.500 . 6.200 3.074 1.982 3.612 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
176 1 32 GLU HA 1 32 GLU HB3 2.800 . 2.800 2.394 2.343 2.432 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
177 1 33 TYR QD 1 56 ILE MG 5.000 . 7.400 3.139 2.543 3.877 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
178 1 33 TYR QD 1 61 VAL QG 5.000 . 8.500 2.357 1.952 3.014 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
179 1 33 TYR QE 1 61 VAL QG 5.000 . 8.500 2.135 1.822 2.744 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
180 1 34 PHE HB3 1 47 ARG H 3.500 . 3.500 3.563 3.514 3.620 0.120 29 0 "[ . 1 . 2 . 3 . 4 ]" 2
181 1 35 ILE MG 1 37 GLU H 5.000 . 5.400 2.682 2.291 2.898 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
182 1 35 ILE MG 1 46 ALA MB 5.000 . 5.800 3.087 2.944 3.500 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
183 1 35 ILE HA 1 46 ALA MB 5.000 . 5.400 1.903 1.860 1.942 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
184 1 36 LEU HA 1 37 GLU H 3.500 . 3.500 3.527 3.503 3.571 0.071 30 0 "[ . 1 . 2 . 3 . 4 ]" 2
185 1 36 LEU QD 1 53 GLU QG 5.000 . 7.200 3.886 2.049 4.784 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
186 1 41 LEU HB2 1 42 PRO QG 3.500 . 4.200 3.720 3.473 3.882 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
187 1 41 LEU HB2 1 42 PRO QD 3.500 . 4.200 1.899 1.829 2.139 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
188 1 44 TRP HB3 1 44 TRP HE3 3.500 . 3.500 3.147 2.743 3.499 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
189 1 44 TRP HD1 1 45 ARG H 5.000 . 5.000 4.382 3.800 4.678 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
190 1 44 TRP HE3 1 46 ALA MB 3.500 . 3.900 3.177 3.065 3.292 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
191 1 44 TRP HB2 1 56 ILE MG 3.500 . 3.900 3.201 3.032 3.531 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
192 1 45 ARG HA 1 45 ARG QG 3.500 . 4.200 2.252 2.026 2.662 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
193 1 47 ARG HB3 1 47 ARG QD 3.500 . 4.200 2.857 2.154 3.138 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
194 1 49 LYS HA 1 49 LYS QE 3.500 . 4.200 3.194 1.913 3.831 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
195 1 56 ILE HA 1 56 ILE QG 3.500 . 4.200 2.432 2.123 3.267 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
196 1 56 ILE MD 1 56 ILE MG 3.500 . 4.300 2.750 1.725 3.194 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
197 1 56 ILE MG 1 58 SER HA 5.000 . 5.400 3.687 3.160 4.372 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
198 1 56 ILE QG 1 61 VAL QG 5.000 . 7.200 3.285 2.788 3.728 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
199 1 56 ILE MG 1 61 VAL QG 5.000 . 6.900 1.659 1.586 1.754 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
200 1 58 SER HA 1 61 VAL QG 5.000 . 6.500 2.417 1.929 2.925 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
201 1 61 VAL HA 1 62 THR MG 5.000 . 5.400 3.498 3.385 3.692 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
202 1 65 GLU HA 1 65 GLU HB3 2.800 . 2.800 2.634 2.489 2.783 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 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 72
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 1168.480
_Distance_constraint_stats_list.Viol_max 0.353
_Distance_constraint_stats_list.Viol_rms 0.0400
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.1174
_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 10 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 MET 1.383 0.071 41 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 ASN 2.209 0.115 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 LEU 7.694 0.254 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 35 ILE 0.527 0.068 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLU 5.953 0.353 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 41 LEU 5.947 0.353 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 TRP 10.022 0.290 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 TRP 1.423 0.195 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 46 ALA 0.527 0.068 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 47 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 48 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 49 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 52 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 53 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 55 TYR 2.209 0.115 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 56 ILE 6.310 0.254 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 57 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 60 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 61 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 62 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 63 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 64 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 65 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
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 VAL HA 1 32 GLU QG 3.500 . 4.200 2.161 1.959 2.515 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
2 1 14 LEU HB2 1 15 TYR QD 3.500 . 5.500 2.790 1.998 3.871 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
3 1 14 LEU QD 1 15 TYR QD 5.000 . 8.500 3.575 3.181 4.167 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
4 1 15 TYR QD 1 60 TYR HA 5.000 . 7.000 3.109 2.078 4.103 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
5 1 15 TYR QD 1 60 TYR HB3 5.000 . 7.000 4.961 4.394 5.775 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
6 1 15 TYR QD 1 60 TYR QD 5.000 . 9.000 3.634 1.995 4.200 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
7 1 15 TYR QD 1 60 TYR QE 5.000 . 9.000 3.776 2.130 4.375 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
8 1 16 ASP HB3 1 17 TYR HA 5.000 . 5.000 4.192 4.044 4.351 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
9 1 17 TYR QD 1 19 PRO HA 5.000 . 7.000 5.224 4.752 5.546 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
10 1 17 TYR QD 1 26 GLN HA 5.000 . 7.000 4.844 3.479 5.742 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
11 1 17 TYR QD 1 27 LEU HG 5.000 . 7.000 4.212 2.302 4.692 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
12 1 17 TYR QB 1 60 TYR QD 5.000 . 7.700 3.190 2.547 4.632 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
13 1 32 GLU HA 1 33 TYR QD 5.000 . 7.000 3.573 2.788 3.963 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
14 1 32 GLU HA 1 33 TYR QE 5.000 . 7.000 3.854 3.128 4.209 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
15 1 33 TYR HA 1 33 TYR QE 5.000 . 7.000 4.671 4.515 4.820 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
16 1 33 TYR HB3 1 33 TYR QD 2.800 . 4.800 2.539 2.400 2.681 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
17 1 33 TYR HA 1 48 ASP HA 3.500 . 3.500 2.723 2.540 3.035 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
18 1 33 TYR QD 1 48 ASP HA 3.500 . 5.500 2.007 1.973 2.251 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
19 1 33 TYR QD 1 48 ASP HB3 3.500 . 5.500 2.848 1.997 3.573 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
20 1 33 TYR QE 1 48 ASP HA 3.500 . 5.500 4.137 3.977 4.345 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
21 1 33 TYR QE 1 48 ASP HB3 3.500 . 5.500 3.708 3.053 4.218 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
22 1 35 ILE HA 1 46 ALA HA 2.800 . 2.800 2.754 2.287 2.868 0.068 4 0 "[ . 1 . 2 . 3 . 4 ]" 3
23 1 43 TRP HA 1 43 TRP HD1 5.000 . 5.000 4.078 3.853 4.250 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
24 1 43 TRP HB3 1 43 TRP HD1 3.500 . 3.500 3.739 3.707 3.790 0.290 20 0 "[ . 1 . 2 . 3 . 4 ]" 3
25 1 44 TRP HB3 1 44 TRP HD1 3.500 . 3.500 3.462 3.191 3.695 0.195 16 0 "[ . 1 . 2 . 3 . 4 ]" 3
26 1 10 LYS HB2 1 34 PHE QE 3.500 . 5.500 5.008 3.578 5.269 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
27 1 10 LYS QG 1 34 PHE HA 5.000 . 5.700 3.447 1.943 5.121 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
28 1 11 VAL HB 1 61 VAL HA 5.000 . 5.000 4.441 4.176 4.765 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
29 1 11 VAL HA 1 63 GLU QG 5.000 . 5.700 4.302 3.801 4.884 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
30 1 12 VAL HB 1 32 GLU HA 5.000 . 5.000 4.857 4.792 4.919 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
31 1 12 VAL HA 1 64 ALA MB 5.000 . 5.400 4.474 4.108 4.848 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
32 1 14 LEU QD 1 61 VAL HA 5.000 . 6.500 3.245 2.663 3.724 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
33 1 17 TYR QE 1 19 PRO HA 3.500 . 5.500 4.521 3.335 5.061 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
34 1 27 LEU HB2 1 56 ILE HA 5.000 . 5.000 5.150 5.080 5.254 0.254 16 0 "[ . 1 . 2 . 3 . 4 ]" 3
35 1 27 LEU QD 1 56 ILE HA 5.000 . 6.500 2.147 1.712 3.318 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
36 1 18 MET HA 1 26 GLN HA 5.000 . 5.000 2.376 2.023 2.837 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
37 1 18 MET HA 1 26 GLN QB 5.000 . 5.700 3.886 3.072 4.586 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
38 1 18 MET HA 1 27 LEU HB2 5.000 . 5.000 5.032 4.980 5.071 0.071 41 0 "[ . 1 . 2 . 3 . 4 ]" 3
39 1 20 MET HA 1 20 MET QG 3.500 . 4.200 2.446 2.274 2.790 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
40 1 23 ASN HB3 1 55 TYR HA 5.000 . 5.700 5.753 5.706 5.815 0.115 29 0 "[ . 1 . 2 . 3 . 4 ]" 3
41 1 28 ARG HA 1 28 ARG QG 3.500 . 4.200 2.316 1.999 3.381 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
42 1 33 TYR HB3 1 48 ASP HA 5.000 . 5.000 2.803 2.499 3.120 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
43 1 17 TYR QE 1 56 ILE MD 5.000 . 7.400 4.419 4.207 4.848 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
44 1 34 PHE HA 1 34 PHE QD 3.500 . 5.500 2.813 2.195 3.006 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
45 1 35 ILE HA 1 35 ILE MG 3.500 . 3.900 2.367 2.248 2.463 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
46 1 35 ILE HA 1 35 ILE MD 3.500 . 3.900 2.054 1.913 2.121 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
47 1 35 ILE MG 1 46 ALA HA 5.000 . 5.400 4.253 3.952 4.387 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
48 1 36 LEU HA 1 36 LEU QD 3.500 . 5.000 2.702 1.886 3.055 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
49 1 38 GLU HA 1 44 TRP HA 5.000 . 5.000 3.265 1.914 5.006 0.006 6 0 "[ . 1 . 2 . 3 . 4 ]" 3
50 1 44 TRP HZ3 1 46 ALA MB 5.000 . 5.400 4.617 4.532 4.707 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
51 1 44 TRP HE3 1 56 ILE MG 5.000 . 5.400 2.550 1.961 3.554 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
52 1 44 TRP HE3 1 61 VAL QG 5.000 . 6.500 3.013 2.405 3.647 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
53 1 47 ARG HB2 1 53 GLU HA 5.000 . 5.000 4.159 4.034 4.481 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
54 1 48 ASP HA 1 49 LYS HA 5.000 . 5.000 4.456 4.424 4.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
55 1 52 GLN HA 1 52 GLN QG 3.500 . 4.200 2.210 2.026 2.540 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
56 1 56 ILE HA 1 57 PRO QD 3.500 . 4.200 1.988 1.961 2.011 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
57 1 56 ILE MG 1 61 VAL HA 5.000 . 5.400 4.575 4.421 4.635 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
58 1 62 THR HA 1 62 THR HB 2.800 . 2.800 2.476 2.462 2.489 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
59 1 65 GLU HA 1 65 GLU QG 3.500 . 4.200 2.236 1.995 2.470 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
60 1 13 ALA MB 1 33 TYR QD 5.000 . 7.400 3.801 3.629 4.036 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
61 1 13 ALA MB 1 33 TYR QE 3.500 . 5.900 2.070 1.879 2.383 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
62 1 27 LEU QD 1 33 TYR QD 5.000 . 8.500 2.990 2.743 3.424 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
63 1 27 LEU QD 1 33 TYR QE 5.000 . 8.500 2.071 1.832 2.494 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
64 1 33 TYR QD 1 46 ALA MB 5.000 . 7.400 4.129 3.749 4.313 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
65 1 33 TYR QE 1 46 ALA MB 5.000 . 7.400 5.619 5.433 5.733 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
66 1 33 TYR QD 1 48 ASP H 5.000 . 7.000 4.504 4.025 4.840 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
67 1 33 TYR QE 1 49 LYS H 5.000 . 7.000 4.738 4.214 5.154 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
68 1 38 GLU H 1 41 LEU H 6.000 . 6.000 6.052 5.484 6.353 0.353 18 0 "[ . 1 . 2 . 3 . 4 ]" 3
69 1 41 LEU HA 1 42 PRO QD 5.000 . 5.700 2.440 1.985 3.572 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
70 1 42 PRO HA 1 43 TRP HD1 6.000 . 6.000 5.154 4.668 5.477 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
71 1 43 TRP HZ3 1 56 ILE HA 5.000 . 5.700 4.730 3.731 5.293 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
72 1 44 TRP H 1 56 ILE MG 5.000 . 5.400 3.965 3.364 4.541 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 284
_Distance_constraint_stats_list.Viol_total 295.331
_Distance_constraint_stats_list.Viol_max 0.106
_Distance_constraint_stats_list.Viol_rms 0.0156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0248
_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 11 VAL 2.465 0.076 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 VAL 0.041 0.028 10 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 ALA 1.086 0.047 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LEU 0.545 0.052 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 ASP 1.086 0.047 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 TYR 2.465 0.076 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 PHE 0.391 0.050 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 PRO 0.811 0.106 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 TRP 0.290 0.043 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 46 ALA 0.008 0.008 41 0 "[ . 1 . 2 . 3 . 4 ]"
1 47 ARG 0.391 0.050 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 48 ASP 1.395 0.080 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 52 GLN 1.395 0.080 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 54 GLY 0.008 0.008 41 0 "[ . 1 . 2 . 3 . 4 ]"
1 56 ILE 0.290 0.043 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 58 SER 0.811 0.106 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 60 TYR 0.545 0.052 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 62 THR 0.041 0.028 10 0 "[ . 1 . 2 . 3 . 4 ]"
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 11 VAL O 1 33 TYR H 2.000 . 2.400 1.774 1.724 1.867 0.076 2 0 "[ . 1 . 2 . 3 . 4 ]" 4
2 1 11 VAL O 1 33 TYR N 2.800 2.600 3.200 2.661 2.572 2.730 0.028 19 0 "[ . 1 . 2 . 3 . 4 ]" 4
3 1 11 VAL H 1 33 TYR O 2.000 . 2.400 2.307 2.170 2.474 0.074 35 0 "[ . 1 . 2 . 3 . 4 ]" 4
4 1 11 VAL N 1 33 TYR O 2.800 2.600 3.200 3.189 2.772 3.276 0.076 9 0 "[ . 1 . 2 . 3 . 4 ]" 4
5 1 13 ALA H 1 31 ASP O 2.000 . 2.400 2.111 1.832 2.434 0.034 25 0 "[ . 1 . 2 . 3 . 4 ]" 4
6 1 13 ALA N 1 31 ASP O 2.800 2.600 3.200 2.598 2.553 2.813 0.047 33 0 "[ . 1 . 2 . 3 . 4 ]" 4
7 1 12 VAL O 1 62 THR H 2.000 . 2.400 2.191 1.984 2.361 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 4
8 1 12 VAL O 1 62 THR N 2.800 2.600 3.200 3.051 2.862 3.228 0.028 10 0 "[ . 1 . 2 . 3 . 4 ]" 4
9 1 14 LEU H 1 60 TYR O 2.000 . 2.400 1.817 1.748 2.218 0.052 37 0 "[ . 1 . 2 . 3 . 4 ]" 4
10 1 14 LEU N 1 60 TYR O 2.800 2.600 3.200 2.632 2.580 2.921 0.020 24 0 "[ . 1 . 2 . 3 . 4 ]" 4
11 1 34 PHE H 1 47 ARG O 2.000 . 2.400 1.822 1.750 1.956 0.050 29 0 "[ . 1 . 2 . 3 . 4 ]" 4
12 1 34 PHE N 1 47 ARG O 2.800 2.600 3.200 2.775 2.697 2.917 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 4
13 1 34 PHE O 1 47 ARG H 2.000 . 2.400 1.949 1.772 2.145 0.028 36 0 "[ . 1 . 2 . 3 . 4 ]" 4
14 1 34 PHE O 1 47 ARG N 2.800 2.600 3.200 2.815 2.587 2.959 0.013 6 0 "[ . 1 . 2 . 3 . 4 ]" 4
15 1 48 ASP H 1 52 GLN O 2.000 . 2.400 2.347 2.177 2.424 0.024 20 0 "[ . 1 . 2 . 3 . 4 ]" 4
16 1 48 ASP N 1 52 GLN O 2.800 2.600 3.200 3.217 3.070 3.280 0.080 20 0 "[ . 1 . 2 . 3 . 4 ]" 4
17 1 46 ALA O 1 54 GLY H 2.000 . 2.400 2.155 2.038 2.311 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 4
18 1 46 ALA O 1 54 GLY N 2.800 2.600 3.200 3.050 2.952 3.208 0.008 41 0 "[ . 1 . 2 . 3 . 4 ]" 4
19 1 44 TRP H 1 56 ILE O 2.000 . 2.400 2.175 1.800 2.443 0.043 24 0 "[ . 1 . 2 . 3 . 4 ]" 4
20 1 44 TRP N 1 56 ILE O 2.800 2.600 3.200 2.960 2.578 3.235 0.035 36 0 "[ . 1 . 2 . 3 . 4 ]" 4
21 1 42 PRO O 1 58 SER H 2.000 . 2.400 1.851 1.694 2.289 0.106 18 0 "[ . 1 . 2 . 3 . 4 ]" 4
22 1 42 PRO O 1 58 SER N 2.800 2.600 3.200 2.641 2.570 2.941 0.030 32 0 "[ . 1 . 2 . 3 . 4 ]" 4
stop_
save_
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