NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486246 |
2rm4   |
11009 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rm4
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 301
_Distance_constraint_stats_list.Viol_count 595
_Distance_constraint_stats_list.Viol_total 2388.553
_Distance_constraint_stats_list.Viol_max 1.996
_Distance_constraint_stats_list.Viol_rms 0.1399
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0164
_Distance_constraint_stats_list.Viol_average_violations_only 0.1825
_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 PRO 0.590 0.078 14 0 "[ . 1 . 2 ]"
1 6 THR 0.035 0.035 9 0 "[ . 1 . 2 ]"
1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 GLN 4.683 0.228 11 0 "[ . 1 . 2 ]"
1 9 ASP 4.126 0.228 11 0 "[ . 1 . 2 ]"
1 10 TRP 0.555 0.078 14 0 "[ . 1 . 2 ]"
1 11 ILE 0.557 0.045 5 0 "[ . 1 . 2 ]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 ALA 0.037 0.013 20 0 "[ . 1 . 2 ]"
1 15 VAL 0.549 0.045 16 0 "[ . 1 . 2 ]"
1 16 SER 1.996 0.115 7 0 "[ . 1 . 2 ]"
1 17 ILE 5.657 0.342 7 0 "[ . 1 . 2 ]"
1 18 ALA 0.157 0.020 10 0 "[ . 1 . 2 ]"
1 19 CYS 1.487 0.077 16 0 "[ . 1 . 2 ]"
1 20 ASP 0.732 0.073 14 0 "[ . 1 . 2 ]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 LEU 1.487 0.077 16 0 "[ . 1 . 2 ]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 VAL 0.025 0.013 22 0 "[ . 1 . 2 ]"
1 26 PHE 71.981 1.996 19 22 [**-***************+***]
1 27 GLN 5.295 0.342 7 0 "[ . 1 . 2 ]"
1 28 GLY 0.044 0.017 20 0 "[ . 1 . 2 ]"
1 29 LEU 0.293 0.052 14 0 "[ . 1 . 2 ]"
1 30 ILE 0.937 0.070 15 0 "[ . 1 . 2 ]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 GLN 1.169 0.092 7 0 "[ . 1 . 2 ]"
1 33 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 SER 0.939 0.035 19 0 "[ . 1 . 2 ]"
1 35 ALA 0.225 0.016 16 0 "[ . 1 . 2 ]"
1 36 GLU 0.300 0.017 2 0 "[ . 1 . 2 ]"
1 37 GLU 0.040 0.010 7 0 "[ . 1 . 2 ]"
1 38 ILE 0.414 0.035 19 0 "[ . 1 . 2 ]"
1 39 THR 1.169 0.092 7 0 "[ . 1 . 2 ]"
1 40 ILE 0.819 0.066 5 0 "[ . 1 . 2 ]"
1 41 VAL 1.230 0.070 15 0 "[ . 1 . 2 ]"
1 42 ARG 0.353 0.054 6 0 "[ . 1 . 2 ]"
1 43 ALA 0.244 0.040 13 0 "[ . 1 . 2 ]"
1 44 PHE 15.613 0.942 21 13 "[***** - ** * . * *+*]"
1 45 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 ASN 0.025 0.013 22 0 "[ . 1 . 2 ]"
1 47 GLY 0.938 0.052 10 0 "[ . 1 . 2 ]"
1 48 VAL 0.938 0.052 10 0 "[ . 1 . 2 ]"
1 49 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 LEU 0.231 0.026 22 0 "[ . 1 . 2 ]"
1 55 ALA 0.422 0.054 6 0 "[ . 1 . 2 ]"
1 56 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 57 VAL 13.763 0.942 21 13 "[***** - ** * . * *+*]"
1 58 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 LEU 71.117 1.996 19 22 [**-***************+***]
1 60 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 61 CYS 0.040 0.010 7 0 "[ . 1 . 2 ]"
1 62 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 63 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 64 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 65 ARG 0.732 0.073 14 0 "[ . 1 . 2 ]"
1 66 SER 0.157 0.020 10 0 "[ . 1 . 2 ]"
1 67 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 68 ASP 1.996 0.115 7 0 "[ . 1 . 2 ]"
1 69 LEU 0.536 0.045 16 0 "[ . 1 . 2 ]"
1 70 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 71 GLU 0.037 0.013 20 0 "[ . 1 . 2 ]"
1 72 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
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 PRO HA 1 6 THR H 0.000 . 2.700 2.395 2.205 2.735 0.035 9 0 "[ . 1 . 2 ]" 1
2 1 8 GLN H 1 9 ASP H 0.000 . 2.700 2.705 2.662 2.721 0.021 9 0 "[ . 1 . 2 ]" 1
3 1 7 ASP HA 1 8 GLN H 0.000 . 2.700 2.332 2.234 2.514 . 0 0 "[ . 1 . 2 ]" 1
4 1 7 ASP QB 1 8 GLN H 0.000 . 3.500 2.845 2.393 3.136 . 0 0 "[ . 1 . 2 ]" 1
5 1 9 ASP H 1 9 ASP HA 2.700 2.700 7.700 2.881 2.874 2.885 . 0 0 "[ . 1 . 2 ]" 1
6 1 8 GLN HA 1 9 ASP H 0.000 . 3.200 3.377 3.353 3.428 0.228 11 0 "[ . 1 . 2 ]" 1
7 1 8 GLN HB3 1 9 ASP H 3.200 3.200 5.000 4.191 4.045 4.251 . 0 0 "[ . 1 . 2 ]" 1
8 1 8 GLN HB2 1 9 ASP H 3.200 3.200 5.000 3.370 3.160 3.466 0.040 11 0 "[ . 1 . 2 ]" 1
9 1 9 ASP H 1 10 TRP H 0.000 . 2.700 2.601 2.571 2.640 . 0 0 "[ . 1 . 2 ]" 1
10 1 10 TRP H 1 10 TRP HA 2.700 2.700 7.700 2.910 2.906 2.916 . 0 0 "[ . 1 . 2 ]" 1
11 1 9 ASP HA 1 10 TRP H 2.700 2.700 7.700 3.512 3.498 3.537 . 0 0 "[ . 1 . 2 ]" 1
12 1 9 ASP QB 1 10 TRP H 2.700 2.700 7.700 2.890 2.706 3.602 . 0 0 "[ . 1 . 2 ]" 1
13 1 10 TRP H 1 11 ILE H 0.000 . 2.700 2.618 2.597 2.633 . 0 0 "[ . 1 . 2 ]" 1
14 1 10 TRP H 1 10 TRP HD1 2.700 2.700 7.700 3.775 3.603 3.886 . 0 0 "[ . 1 . 2 ]" 1
15 1 10 TRP H 1 33 ILE MD 0.000 . 4.700 3.502 3.401 3.636 . 0 0 "[ . 1 . 2 ]" 1
16 1 10 TRP HE1 1 69 LEU MD2 0.000 . 5.000 4.229 4.212 4.254 . 0 0 "[ . 1 . 2 ]" 1
17 1 10 TRP HZ3 1 69 LEU MD2 0.000 . 3.200 2.543 2.473 2.710 . 0 0 "[ . 1 . 2 ]" 1
18 1 10 TRP HE3 1 69 LEU MD2 0.000 . 5.000 2.736 2.699 2.766 . 0 0 "[ . 1 . 2 ]" 1
19 1 10 TRP HE3 1 30 ILE MD 3.200 3.200 5.000 4.211 4.196 4.227 . 0 0 "[ . 1 . 2 ]" 1
20 1 10 TRP HD1 1 33 ILE MD 0.000 . 4.000 3.334 3.188 3.372 . 0 0 "[ . 1 . 2 ]" 1
21 1 5 PRO HA 1 10 TRP HE1 0.000 . 4.000 3.944 3.040 4.078 0.078 14 0 "[ . 1 . 2 ]" 1
22 1 11 ILE H 1 12 GLY H 3.200 3.200 8.200 4.631 4.611 4.644 . 0 0 "[ . 1 . 2 ]" 1
23 1 10 TRP HA 1 11 ILE H 3.200 3.200 8.200 3.440 3.431 3.456 . 0 0 "[ . 1 . 2 ]" 1
24 1 11 ILE H 1 11 ILE HA 2.700 2.700 7.700 2.839 2.836 2.845 . 0 0 "[ . 1 . 2 ]" 1
25 1 8 GLN HA 1 11 ILE H 0.000 . 3.500 3.525 3.485 3.545 0.045 5 0 "[ . 1 . 2 ]" 1
26 1 11 ILE H 1 33 ILE MD 0.000 . 4.000 3.331 3.271 3.353 . 0 0 "[ . 1 . 2 ]" 1
27 1 9 ASP HA 1 11 ILE H 0.000 . 4.000 3.831 3.782 3.897 . 0 0 "[ . 1 . 2 ]" 1
28 1 11 ILE MG 1 31 LYS HA 0.000 . 3.200 2.672 2.611 2.695 . 0 0 "[ . 1 . 2 ]" 1
29 1 11 ILE MD 1 33 ILE H 0.000 . 4.000 2.261 2.103 2.583 . 0 0 "[ . 1 . 2 ]" 1
30 1 11 ILE MD 1 32 GLN HA 0.000 . 3.500 1.907 1.836 2.127 . 0 0 "[ . 1 . 2 ]" 1
31 1 10 TRP HD1 1 11 ILE H 4.000 4.000 9.000 5.826 5.648 5.901 . 0 0 "[ . 1 . 2 ]" 1
32 1 10 TRP HE3 1 11 ILE H 4.000 4.000 9.000 5.259 5.200 5.371 . 0 0 "[ . 1 . 2 ]" 1
33 1 12 GLY H 1 13 CYS H 0.000 . 3.200 2.693 2.682 2.702 . 0 0 "[ . 1 . 2 ]" 1
34 1 11 ILE HA 1 12 GLY H 0.000 . 2.700 2.204 2.196 2.210 . 0 0 "[ . 1 . 2 ]" 1
35 1 12 GLY H 1 12 GLY HA2 0.000 . 2.700 2.348 2.347 2.349 . 0 0 "[ . 1 . 2 ]" 1
36 1 12 GLY H 1 30 ILE HB 0.000 . 5.000 2.412 2.277 2.504 . 0 0 "[ . 1 . 2 ]" 1
37 1 13 CYS H 1 30 ILE H 0.000 . 4.000 3.506 3.461 3.563 . 0 0 "[ . 1 . 2 ]" 1
38 1 13 CYS H 1 30 ILE HB 0.000 . 3.200 2.722 2.700 2.742 . 0 0 "[ . 1 . 2 ]" 1
39 1 13 CYS H 1 30 ILE MG 0.000 . 4.800 4.048 4.038 4.056 . 0 0 "[ . 1 . 2 ]" 1
40 1 13 CYS HA 1 29 LEU MD2 0.000 . 4.000 3.360 3.353 3.369 . 0 0 "[ . 1 . 2 ]" 1
41 1 13 CYS HA 1 14 ALA H 0.000 . 2.700 2.375 2.367 2.382 . 0 0 "[ . 1 . 2 ]" 1
42 1 14 ALA H 1 71 GLU H 0.000 . 3.500 3.436 3.200 3.513 0.013 20 0 "[ . 1 . 2 ]" 1
43 1 14 ALA H 1 69 LEU MD2 0.000 . 4.800 4.078 4.062 4.131 . 0 0 "[ . 1 . 2 ]" 1
44 1 14 ALA HA 1 15 VAL H 0.000 . 2.700 2.232 2.228 2.244 . 0 0 "[ . 1 . 2 ]" 1
45 1 15 VAL H 1 28 GLY H 0.000 . 3.500 3.456 3.402 3.517 0.017 20 0 "[ . 1 . 2 ]" 1
46 1 15 VAL MG1 1 70 ILE H 0.000 . 4.000 3.001 2.801 3.349 . 0 0 "[ . 1 . 2 ]" 1
47 1 16 SER H 1 17 ILE H 3.200 3.200 8.200 4.474 4.432 4.498 . 0 0 "[ . 1 . 2 ]" 1
48 1 15 VAL HA 1 16 SER H 0.000 . 2.700 2.346 2.306 2.380 . 0 0 "[ . 1 . 2 ]" 1
49 1 16 SER H 1 70 ILE H 3.200 3.200 8.200 3.636 3.439 3.734 . 0 0 "[ . 1 . 2 ]" 1
50 1 16 SER H 1 69 LEU HA 0.000 . 4.000 3.771 3.475 3.895 . 0 0 "[ . 1 . 2 ]" 1
51 1 16 SER HA 1 27 GLN HA 0.000 . 2.700 2.274 2.215 2.334 . 0 0 "[ . 1 . 2 ]" 1
52 1 16 SER H 1 68 ASP HB3 0.000 . 5.000 5.091 5.066 5.115 0.115 7 0 "[ . 1 . 2 ]" 1
53 1 16 SER H 1 17 ILE MD 0.000 . 4.000 3.363 3.356 3.371 . 0 0 "[ . 1 . 2 ]" 1
54 1 16 SER HA 1 17 ILE H 0.000 . 2.700 2.273 2.259 2.285 . 0 0 "[ . 1 . 2 ]" 1
55 1 17 ILE H 1 26 PHE H 0.000 . 3.500 3.491 3.432 3.522 0.022 6 0 "[ . 1 . 2 ]" 1
56 1 17 ILE H 1 27 GLN HA 0.000 . 4.000 3.136 3.095 3.196 . 0 0 "[ . 1 . 2 ]" 1
57 1 17 ILE H 1 27 GLN QG 3.200 3.200 9.000 2.971 2.858 3.087 0.342 7 0 "[ . 1 . 2 ]" 1
58 1 17 ILE H 1 25 VAL MG1 0.000 . 4.000 3.352 3.342 3.367 . 0 0 "[ . 1 . 2 ]" 1
59 1 17 ILE HA 1 18 ALA H 0.000 . 2.700 2.194 2.187 2.199 . 0 0 "[ . 1 . 2 ]" 1
60 1 18 ALA H 1 19 CYS H 3.200 3.200 8.200 4.293 4.283 4.301 . 0 0 "[ . 1 . 2 ]" 1
61 1 18 ALA H 1 66 SER H 0.000 . 3.500 3.504 3.482 3.520 0.020 10 0 "[ . 1 . 2 ]" 1
62 1 18 ALA MB 1 66 SER H 0.000 . 4.000 3.083 2.970 3.206 . 0 0 "[ . 1 . 2 ]" 1
63 1 18 ALA MB 1 66 SER QB 0.000 . 4.800 2.808 2.206 3.567 . 0 0 "[ . 1 . 2 ]" 1
64 1 17 ILE MD 1 18 ALA H 3.500 3.500 9.300 3.807 3.774 3.844 . 0 0 "[ . 1 . 2 ]" 1
65 1 18 ALA HA 1 19 CYS H 0.000 . 2.700 2.223 2.216 2.232 . 0 0 "[ . 1 . 2 ]" 1
66 1 19 CYS H 1 20 ASP H 3.200 3.200 8.200 4.592 4.586 4.596 . 0 0 "[ . 1 . 2 ]" 1
67 1 19 CYS HA 1 20 ASP H 0.000 . 2.700 2.485 2.468 2.499 . 0 0 "[ . 1 . 2 ]" 1
68 1 20 ASP H 1 20 ASP QB 0.000 . 3.500 2.361 2.143 2.472 . 0 0 "[ . 1 . 2 ]" 1
69 1 20 ASP H 1 64 ILE HA 3.200 3.200 8.200 3.771 3.518 4.018 . 0 0 "[ . 1 . 2 ]" 1
70 1 21 GLU H 1 22 VAL H 0.000 . 4.000 2.851 2.842 2.893 . 0 0 "[ . 1 . 2 ]" 1
71 1 20 ASP HA 1 21 GLU H 0.000 . 2.700 2.570 2.529 2.625 . 0 0 "[ . 1 . 2 ]" 1
72 1 21 GLU H 1 21 GLU QB 0.000 . 3.500 2.361 2.048 2.382 . 0 0 "[ . 1 . 2 ]" 1
73 1 20 ASP QB 1 21 GLU H 0.000 . 3.500 2.421 2.228 3.130 . 0 0 "[ . 1 . 2 ]" 1
74 1 21 GLU H 1 21 GLU QG 0.000 . 4.000 2.061 1.978 3.761 . 0 0 "[ . 1 . 2 ]" 1
75 1 22 VAL H 1 23 LEU H 0.000 . 2.700 2.514 2.508 2.518 . 0 0 "[ . 1 . 2 ]" 1
76 1 22 VAL H 1 22 VAL HA 2.700 2.700 7.700 2.917 2.914 2.919 . 0 0 "[ . 1 . 2 ]" 1
77 1 21 GLU HA 1 22 VAL H 3.200 3.200 8.200 3.554 3.546 3.561 . 0 0 "[ . 1 . 2 ]" 1
78 1 20 ASP QB 1 22 VAL H 0.000 . 4.800 3.226 3.127 3.522 . 0 0 "[ . 1 . 2 ]" 1
79 1 23 LEU H 1 24 GLY H 0.000 . 3.200 2.381 2.362 2.399 . 0 0 "[ . 1 . 2 ]" 1
80 1 22 VAL HA 1 23 LEU H 0.000 . 4.000 3.511 3.508 3.513 . 0 0 "[ . 1 . 2 ]" 1
81 1 22 VAL HB 1 23 LEU H 0.000 . 3.200 2.911 2.887 2.930 . 0 0 "[ . 1 . 2 ]" 1
82 1 19 CYS HB3 1 23 LEU H 0.000 . 5.000 4.146 4.101 4.172 . 0 0 "[ . 1 . 2 ]" 1
83 1 19 CYS HB2 1 23 LEU H 0.000 . 4.000 4.068 4.059 4.077 0.077 16 0 "[ . 1 . 2 ]" 1
84 1 24 GLY H 1 25 VAL H 3.200 3.200 8.200 4.684 4.676 4.689 . 0 0 "[ . 1 . 2 ]" 1
85 1 24 GLY H 1 24 GLY HA2 0.000 . 2.700 2.337 2.335 2.339 . 0 0 "[ . 1 . 2 ]" 1
86 1 25 VAL H 1 46 ASN H 0.000 . 3.500 3.448 3.362 3.513 0.013 22 0 "[ . 1 . 2 ]" 1
87 1 24 GLY HA3 1 25 VAL H 0.000 . 2.700 2.313 2.280 2.346 . 0 0 "[ . 1 . 2 ]" 1
88 1 24 GLY HA2 1 25 VAL H 0.000 . 3.200 2.966 2.909 3.024 . 0 0 "[ . 1 . 2 ]" 1
89 1 25 VAL HA 1 26 PHE H 0.000 . 2.700 2.251 2.245 2.259 . 0 0 "[ . 1 . 2 ]" 1
90 1 17 ILE HB 1 26 PHE H 0.000 . 3.200 3.224 3.208 3.246 0.046 22 0 "[ . 1 . 2 ]" 1
91 1 27 GLN H 1 44 PHE H 0.000 . 3.500 2.919 2.802 3.037 . 0 0 "[ . 1 . 2 ]" 1
92 1 26 PHE HA 1 27 GLN H 0.000 . 2.700 2.349 2.330 2.364 . 0 0 "[ . 1 . 2 ]" 1
93 1 27 GLN H 1 45 ARG HA 0.000 . 4.000 3.728 3.670 3.803 . 0 0 "[ . 1 . 2 ]" 1
94 1 27 GLN H 1 43 ALA HA 0.000 . 5.000 4.479 4.320 4.682 . 0 0 "[ . 1 . 2 ]" 1
95 1 26 PHE HB3 1 27 GLN H 0.000 . 4.000 4.011 4.003 4.021 0.021 7 0 "[ . 1 . 2 ]" 1
96 1 26 PHE HB2 1 27 GLN H 0.000 . 4.000 2.759 2.735 2.797 . 0 0 "[ . 1 . 2 ]" 1
97 1 26 PHE QD 1 27 GLN H 3.200 3.200 4.000 3.366 3.260 3.516 . 0 0 "[ . 1 . 2 ]" 1
98 1 16 SER HA 1 27 GLN QG 0.000 . 4.000 2.231 2.055 2.382 . 0 0 "[ . 1 . 2 ]" 1
99 1 25 VAL MG1 1 27 GLN HE21 0.000 . 3.200 2.683 2.677 2.690 . 0 0 "[ . 1 . 2 ]" 1
100 1 25 VAL MG1 1 27 GLN HE22 3.200 3.200 8.200 4.045 3.964 4.104 . 0 0 "[ . 1 . 2 ]" 1
101 1 28 GLY H 1 29 LEU H 3.200 3.200 8.200 4.378 4.375 4.382 . 0 0 "[ . 1 . 2 ]" 1
102 1 27 GLN HA 1 28 GLY H 0.000 . 2.700 2.307 2.296 2.318 . 0 0 "[ . 1 . 2 ]" 1
103 1 16 SER HA 1 28 GLY H 0.000 . 4.000 3.526 3.431 3.622 . 0 0 "[ . 1 . 2 ]" 1
104 1 28 GLY H 1 40 ILE MD 0.000 . 4.700 3.184 2.605 3.364 . 0 0 "[ . 1 . 2 ]" 1
105 1 15 VAL MG2 1 28 GLY H 0.000 . 4.700 3.429 3.327 3.501 . 0 0 "[ . 1 . 2 ]" 1
106 1 29 LEU H 1 41 VAL H 0.000 . 3.500 3.469 3.178 3.552 0.052 14 0 "[ . 1 . 2 ]" 1
107 1 29 LEU HA 1 30 ILE H 0.000 . 2.700 2.209 2.200 2.222 . 0 0 "[ . 1 . 2 ]" 1
108 1 12 GLY H 1 30 ILE H 2.700 2.700 7.700 3.587 3.490 3.713 . 0 0 "[ . 1 . 2 ]" 1
109 1 30 ILE H 1 40 ILE MG 0.000 . 4.000 3.328 3.267 3.353 . 0 0 "[ . 1 . 2 ]" 1
110 1 30 ILE HA 1 40 ILE MG 0.000 . 3.500 1.908 1.874 1.941 . 0 0 "[ . 1 . 2 ]" 1
111 1 11 ILE HA 1 30 ILE MG 0.000 . 4.000 2.177 2.012 2.325 . 0 0 "[ . 1 . 2 ]" 1
112 1 10 TRP HB3 1 30 ILE MD 0.000 . 4.000 2.289 2.085 2.454 . 0 0 "[ . 1 . 2 ]" 1
113 1 31 LYS H 1 32 GLN H 0.000 . 2.700 2.060 2.025 2.109 . 0 0 "[ . 1 . 2 ]" 1
114 1 30 ILE HA 1 31 LYS H 0.000 . 2.700 2.220 2.200 2.234 . 0 0 "[ . 1 . 2 ]" 1
115 1 31 LYS H 1 31 LYS HA 2.700 2.700 7.700 2.994 2.990 2.997 . 0 0 "[ . 1 . 2 ]" 1
116 1 31 LYS H 1 40 ILE HA 0.000 . 3.200 2.109 2.036 2.230 . 0 0 "[ . 1 . 2 ]" 1
117 1 31 LYS H 1 40 ILE MG 0.000 . 4.700 3.217 3.036 3.404 . 0 0 "[ . 1 . 2 ]" 1
118 1 32 GLN H 1 39 THR H 0.000 . 3.500 3.553 3.527 3.592 0.092 7 0 "[ . 1 . 2 ]" 1
119 1 31 LYS HA 1 32 GLN H 0.000 . 4.000 3.531 3.521 3.548 . 0 0 "[ . 1 . 2 ]" 1
120 1 32 GLN H 1 39 THR HB 0.000 . 4.000 2.764 2.592 2.946 . 0 0 "[ . 1 . 2 ]" 1
121 1 30 ILE MG 1 32 GLN H 0.000 . 4.000 2.312 2.138 2.530 . 0 0 "[ . 1 . 2 ]" 1
122 1 30 ILE HA 1 32 GLN H 0.000 . 4.000 3.756 3.677 3.856 . 0 0 "[ . 1 . 2 ]" 1
123 1 32 GLN H 1 33 ILE H 3.200 3.200 8.200 4.364 4.333 4.389 . 0 0 "[ . 1 . 2 ]" 1
124 1 32 GLN HA 1 33 ILE H 0.000 . 2.700 2.314 2.283 2.341 . 0 0 "[ . 1 . 2 ]" 1
125 1 34 SER H 1 37 GLU H 0.000 . 3.500 3.437 3.394 3.458 . 0 0 "[ . 1 . 2 ]" 1
126 1 33 ILE HA 1 34 SER H 0.000 . 2.700 2.200 2.191 2.209 . 0 0 "[ . 1 . 2 ]" 1
127 1 34 SER H 1 38 ILE HA 0.000 . 3.200 3.219 3.210 3.235 0.035 19 0 "[ . 1 . 2 ]" 1
128 1 34 SER H 1 37 GLU QG 3.200 3.200 8.200 3.533 3.493 3.563 . 0 0 "[ . 1 . 2 ]" 1
129 1 35 ALA H 1 36 GLU H 0.000 . 3.500 2.813 2.809 2.816 . 0 0 "[ . 1 . 2 ]" 1
130 1 35 ALA H 1 35 ALA HA 2.700 2.700 7.700 2.830 2.828 2.832 . 0 0 "[ . 1 . 2 ]" 1
131 1 34 SER HB3 1 35 ALA H 0.000 . 4.000 4.000 3.995 4.004 0.004 21 0 "[ . 1 . 2 ]" 1
132 1 34 SER HB2 1 35 ALA H 0.000 . 2.700 2.709 2.705 2.716 0.016 16 0 "[ . 1 . 2 ]" 1
133 1 35 ALA HA 1 37 GLU H 3.200 3.200 8.200 4.421 4.410 4.437 . 0 0 "[ . 1 . 2 ]" 1
134 1 36 GLU H 1 37 GLU H 0.000 . 2.700 2.319 2.316 2.322 . 0 0 "[ . 1 . 2 ]" 1
135 1 35 ALA HA 1 36 GLU H 2.700 2.700 7.700 3.499 3.498 3.501 . 0 0 "[ . 1 . 2 ]" 1
136 1 34 SER HB3 1 36 GLU H 3.200 3.200 8.200 4.519 4.506 4.542 . 0 0 "[ . 1 . 2 ]" 1
137 1 34 SER HB2 1 36 GLU H 0.000 . 3.200 3.214 3.209 3.217 0.017 2 0 "[ . 1 . 2 ]" 1
138 1 37 GLU H 1 38 ILE H 3.200 3.200 8.200 4.390 4.377 4.407 . 0 0 "[ . 1 . 2 ]" 1
139 1 37 GLU HA 1 38 ILE H 0.000 . 2.700 2.323 2.307 2.342 . 0 0 "[ . 1 . 2 ]" 1
140 1 38 ILE H 1 59 LEU H 0.000 . 3.500 3.252 3.147 3.337 . 0 0 "[ . 1 . 2 ]" 1
141 1 38 ILE H 1 61 CYS H 3.200 3.200 8.200 4.133 3.972 4.298 . 0 0 "[ . 1 . 2 ]" 1
142 1 38 ILE HA 1 39 THR H 0.000 . 2.700 2.288 2.275 2.301 . 0 0 "[ . 1 . 2 ]" 1
143 1 39 THR HA 1 58 VAL HA 0.000 . 2.700 2.405 2.368 2.441 . 0 0 "[ . 1 . 2 ]" 1
144 1 38 ILE MG 1 39 THR H 0.000 . 4.000 2.438 2.237 2.540 . 0 0 "[ . 1 . 2 ]" 1
145 1 32 GLN QB 1 39 THR H 0.000 . 4.800 4.069 3.952 4.135 . 0 0 "[ . 1 . 2 ]" 1
146 1 33 ILE MD 1 39 THR H 0.000 . 5.800 4.875 4.860 4.892 . 0 0 "[ . 1 . 2 ]" 1
147 1 39 THR HA 1 58 VAL MG1 0.000 . 4.000 3.381 3.375 3.387 . 0 0 "[ . 1 . 2 ]" 1
148 1 32 GLN QB 1 39 THR HB 0.000 . 3.500 2.196 2.059 2.312 . 0 0 "[ . 1 . 2 ]" 1
149 1 40 ILE H 1 40 ILE HA 2.700 2.700 7.700 2.998 2.990 3.001 . 0 0 "[ . 1 . 2 ]" 1
150 1 39 THR HA 1 40 ILE H 0.000 . 2.700 2.228 2.223 2.235 . 0 0 "[ . 1 . 2 ]" 1
151 1 40 ILE H 1 57 VAL H 0.000 . 3.500 3.121 3.008 3.253 . 0 0 "[ . 1 . 2 ]" 1
152 1 40 ILE H 1 57 VAL HB 0.000 . 3.200 3.237 3.199 3.266 0.066 5 0 "[ . 1 . 2 ]" 1
153 1 40 ILE H 1 58 VAL HA 0.000 . 4.000 3.867 3.815 3.949 . 0 0 "[ . 1 . 2 ]" 1
154 1 29 LEU HA 1 40 ILE MG 0.000 . 4.800 4.010 3.956 4.021 . 0 0 "[ . 1 . 2 ]" 1
155 1 40 ILE MG 1 58 VAL HA 3.200 3.200 9.000 5.322 5.211 5.396 . 0 0 "[ . 1 . 2 ]" 1
156 1 26 PHE QE 1 40 ILE MD 0.000 . 4.000 1.936 1.906 1.962 . 0 0 "[ . 1 . 2 ]" 1
157 1 26 PHE QD 1 40 ILE MD 0.000 . 4.000 1.861 1.834 1.899 . 0 0 "[ . 1 . 2 ]" 1
158 1 41 VAL H 1 42 ARG H 3.200 3.200 8.200 4.518 4.504 4.537 . 0 0 "[ . 1 . 2 ]" 1
159 1 41 VAL H 1 41 VAL HA 2.700 2.700 7.700 3.003 2.998 3.005 . 0 0 "[ . 1 . 2 ]" 1
160 1 40 ILE HA 1 41 VAL H 0.000 . 2.700 2.509 2.484 2.553 . 0 0 "[ . 1 . 2 ]" 1
161 1 30 ILE HA 1 41 VAL H 0.000 . 4.000 4.043 4.004 4.070 0.070 15 0 "[ . 1 . 2 ]" 1
162 1 40 ILE MG 1 41 VAL H 2.700 2.700 7.500 3.713 3.641 3.821 . 0 0 "[ . 1 . 2 ]" 1
163 1 30 ILE H 1 41 VAL MG2 3.200 3.200 8.900 5.008 4.813 5.211 . 0 0 "[ . 1 . 2 ]" 1
164 1 42 ARG H 1 42 ARG HA 0.000 . 2.700 2.358 2.353 2.365 . 0 0 "[ . 1 . 2 ]" 1
165 1 41 VAL HA 1 42 ARG H 0.000 . 3.200 2.443 2.434 2.455 . 0 0 "[ . 1 . 2 ]" 1
166 1 41 VAL HB 1 42 ARG H 0.000 . 2.700 2.577 2.536 2.618 . 0 0 "[ . 1 . 2 ]" 1
167 1 42 ARG H 1 42 ARG QG 0.000 . 4.000 2.563 2.368 3.288 . 0 0 "[ . 1 . 2 ]" 1
168 1 42 ARG H 1 42 ARG QD 0.000 . 4.000 3.079 2.151 3.617 . 0 0 "[ . 1 . 2 ]" 1
169 1 43 ALA H 1 44 PHE H 3.200 3.200 8.200 4.563 4.457 4.638 . 0 0 "[ . 1 . 2 ]" 1
170 1 42 ARG H 1 43 ALA H 0.000 . 3.200 3.027 2.886 3.170 . 0 0 "[ . 1 . 2 ]" 1
171 1 43 ALA H 1 43 ALA HA 2.700 2.700 7.700 2.882 2.873 2.888 . 0 0 "[ . 1 . 2 ]" 1
172 1 42 ARG HA 1 43 ALA H 0.000 . 2.700 2.563 2.472 2.740 0.040 13 0 "[ . 1 . 2 ]" 1
173 1 44 PHE H 1 44 PHE HA 2.700 2.700 7.700 3.002 2.999 3.005 . 0 0 "[ . 1 . 2 ]" 1
174 1 43 ALA HA 1 44 PHE H 0.000 . 2.700 2.208 2.188 2.236 . 0 0 "[ . 1 . 2 ]" 1
175 1 44 PHE H 1 45 ARG H 3.200 3.200 8.200 4.478 4.428 4.506 . 0 0 "[ . 1 . 2 ]" 1
176 1 44 PHE HA 1 49 PRO HA 0.000 . 2.700 2.514 2.368 2.640 . 0 0 "[ . 1 . 2 ]" 1
177 1 44 PHE H 1 44 PHE HD1 3.200 3.200 8.200 3.089 3.061 3.112 0.139 8 0 "[ . 1 . 2 ]" 1
178 1 44 PHE H 1 44 PHE HD2 4.000 4.000 9.000 5.359 5.336 5.400 . 0 0 "[ . 1 . 2 ]" 1
179 1 40 ILE MD 1 44 PHE H 0.000 . 4.700 3.881 3.779 3.926 . 0 0 "[ . 1 . 2 ]" 1
180 1 44 PHE H 1 57 VAL QG 5.000 5.000 10.500 4.412 4.058 4.745 0.942 21 13 "[***** - ** * . * *+*]" 1
181 1 45 ARG H 1 46 ASN H 3.200 3.200 8.200 4.422 4.405 4.433 . 0 0 "[ . 1 . 2 ]" 1
182 1 45 ARG H 1 48 VAL H 0.000 . 3.500 3.273 3.192 3.359 . 0 0 "[ . 1 . 2 ]" 1
183 1 44 PHE HA 1 45 ARG H 0.000 . 2.700 2.260 2.239 2.290 . 0 0 "[ . 1 . 2 ]" 1
184 1 45 ARG H 1 49 PRO HA 2.700 2.700 7.700 3.563 3.409 3.729 . 0 0 "[ . 1 . 2 ]" 1
185 1 44 PHE HD2 1 45 ARG H 3.200 3.200 8.200 4.245 4.004 4.668 . 0 0 "[ . 1 . 2 ]" 1
186 1 46 ASN H 1 46 ASN HA 0.000 . 2.700 2.366 2.364 2.370 . 0 0 "[ . 1 . 2 ]" 1
187 1 45 ARG HA 1 46 ASN H 0.000 . 2.700 2.265 2.251 2.278 . 0 0 "[ . 1 . 2 ]" 1
188 1 26 PHE HA 1 46 ASN H 0.000 . 4.000 3.651 3.561 3.808 . 0 0 "[ . 1 . 2 ]" 1
189 1 25 VAL MG2 1 46 ASN H 0.000 . 5.700 4.785 4.756 4.799 . 0 0 "[ . 1 . 2 ]" 1
190 1 25 VAL MG2 1 46 ASN HD21 0.000 . 5.000 4.175 4.165 4.195 . 0 0 "[ . 1 . 2 ]" 1
191 1 25 VAL MG2 1 46 ASN HD22 3.200 3.200 8.200 4.433 4.174 4.564 . 0 0 "[ . 1 . 2 ]" 1
192 1 46 ASN H 1 47 GLY H 2.700 2.700 7.700 2.862 2.842 2.873 . 0 0 "[ . 1 . 2 ]" 1
193 1 47 GLY H 1 48 VAL H 0.000 . 2.700 2.743 2.736 2.752 0.052 10 0 "[ . 1 . 2 ]" 1
194 1 47 GLY H 1 47 GLY HA2 0.000 . 2.700 2.333 2.330 2.334 . 0 0 "[ . 1 . 2 ]" 1
195 1 47 GLY H 1 47 GLY HA3 2.700 2.700 7.700 2.844 2.842 2.845 . 0 0 "[ . 1 . 2 ]" 1
196 1 25 VAL H 1 47 GLY H 3.200 3.200 8.200 6.021 5.918 6.215 . 0 0 "[ . 1 . 2 ]" 1
197 1 25 VAL HB 1 47 GLY H 2.700 2.700 7.700 4.948 4.816 5.173 . 0 0 "[ . 1 . 2 ]" 1
198 1 46 ASN HA 1 47 GLY H 0.000 . 3.200 2.893 2.876 2.912 . 0 0 "[ . 1 . 2 ]" 1
199 1 26 PHE HA 1 47 GLY H 4.000 4.000 9.000 5.010 4.843 5.203 . 0 0 "[ . 1 . 2 ]" 1
200 1 48 VAL H 1 48 VAL HA 2.700 2.700 7.700 2.973 2.969 2.976 . 0 0 "[ . 1 . 2 ]" 1
201 1 44 PHE HD2 1 48 VAL H 0.000 . 5.000 4.100 3.784 4.460 . 0 0 "[ . 1 . 2 ]" 1
202 1 48 VAL MG2 1 49 PRO HD3 0.000 . 4.000 3.395 3.388 3.410 . 0 0 "[ . 1 . 2 ]" 1
203 1 49 PRO HA 1 50 LEU H 0.000 . 2.700 2.276 2.234 2.326 . 0 0 "[ . 1 . 2 ]" 1
204 1 44 PHE HA 1 50 LEU H 0.000 . 4.000 2.723 2.517 2.902 . 0 0 "[ . 1 . 2 ]" 1
205 1 45 ARG H 1 50 LEU H 3.200 3.200 8.200 3.755 3.557 3.955 . 0 0 "[ . 1 . 2 ]" 1
206 1 50 LEU H 1 50 LEU HG 0.000 . 2.700 2.159 2.068 2.550 . 0 0 "[ . 1 . 2 ]" 1
207 1 44 PHE HD1 1 50 LEU H 4.000 4.000 5.000 4.717 3.978 5.026 0.026 22 0 "[ . 1 . 2 ]" 1
208 1 55 ALA H 1 56 GLU H 3.200 3.200 8.200 4.623 4.611 4.650 . 0 0 "[ . 1 . 2 ]" 1
209 1 55 ALA H 1 55 ALA MB 0.000 . 3.500 2.088 1.979 2.173 . 0 0 "[ . 1 . 2 ]" 1
210 1 43 ALA H 1 55 ALA H 4.000 4.000 5.000 4.797 4.179 5.027 0.027 16 0 "[ . 1 . 2 ]" 1
211 1 42 ARG H 1 55 ALA H 4.000 4.000 5.000 4.858 4.347 5.054 0.054 6 0 "[ . 1 . 2 ]" 1
212 1 56 GLU H 1 57 VAL H 3.200 3.200 8.200 4.612 4.586 4.633 . 0 0 "[ . 1 . 2 ]" 1
213 1 56 GLU H 1 56 GLU HA 2.700 2.700 7.700 2.955 2.950 2.963 . 0 0 "[ . 1 . 2 ]" 1
214 1 55 ALA HA 1 56 GLU H 0.000 . 2.700 2.227 2.217 2.265 . 0 0 "[ . 1 . 2 ]" 1
215 1 41 VAL MG1 1 56 GLU HA 0.000 . 4.000 3.346 3.241 3.368 . 0 0 "[ . 1 . 2 ]" 1
216 1 57 VAL H 1 58 VAL H 3.200 3.200 8.200 4.423 4.386 4.463 . 0 0 "[ . 1 . 2 ]" 1
217 1 57 VAL H 1 57 VAL HA 2.700 2.700 7.700 2.993 2.986 2.999 . 0 0 "[ . 1 . 2 ]" 1
218 1 56 GLU HA 1 57 VAL H 0.000 . 2.700 2.258 2.226 2.309 . 0 0 "[ . 1 . 2 ]" 1
219 1 40 ILE QG 1 57 VAL H 0.000 . 4.000 2.778 2.519 2.967 . 0 0 "[ . 1 . 2 ]" 1
220 1 26 PHE QE 1 57 VAL QG 0.000 . 4.700 3.209 2.911 3.320 . 0 0 "[ . 1 . 2 ]" 1
221 1 26 PHE QD 1 57 VAL QG 0.000 . 4.700 3.073 2.778 3.193 . 0 0 "[ . 1 . 2 ]" 1
222 1 58 VAL H 1 59 LEU H 3.200 3.200 8.200 4.216 4.198 4.240 . 0 0 "[ . 1 . 2 ]" 1
223 1 58 VAL H 1 58 VAL HA 2.700 2.700 7.700 3.002 3.001 3.003 . 0 0 "[ . 1 . 2 ]" 1
224 1 57 VAL HA 1 58 VAL H 0.000 . 2.700 2.225 2.216 2.234 . 0 0 "[ . 1 . 2 ]" 1
225 1 58 VAL H 1 59 LEU QD 0.000 . 4.800 3.893 3.870 3.912 . 0 0 "[ . 1 . 2 ]" 1
226 1 59 LEU H 1 59 LEU HA 2.700 2.700 7.700 2.998 2.997 2.999 . 0 0 "[ . 1 . 2 ]" 1
227 1 58 VAL HA 1 59 LEU H 0.000 . 2.700 2.179 2.173 2.186 . 0 0 "[ . 1 . 2 ]" 1
228 1 39 THR HA 1 59 LEU H 0.000 . 4.000 3.752 3.637 3.841 . 0 0 "[ . 1 . 2 ]" 1
229 1 58 VAL MG1 1 59 LEU H 0.000 . 3.500 2.950 2.942 2.963 . 0 0 "[ . 1 . 2 ]" 1
230 1 26 PHE QD 1 59 LEU QD 4.000 4.000 5.000 2.709 2.619 2.743 1.381 10 22 [**-******+************] 1
231 1 26 PHE QE 1 59 LEU QD 4.000 4.000 5.000 2.058 2.004 2.175 1.996 19 22 [*********-********+***] 1
232 1 60 LYS H 1 61 CYS H 3.200 3.200 8.200 4.644 4.631 4.664 . 0 0 "[ . 1 . 2 ]" 1
233 1 60 LYS H 1 63 ASP H 3.200 3.200 8.200 4.281 4.174 4.406 . 0 0 "[ . 1 . 2 ]" 1
234 1 60 LYS H 1 60 LYS HA 2.700 2.700 7.700 2.910 2.905 2.912 . 0 0 "[ . 1 . 2 ]" 1
235 1 59 LEU HA 1 60 LYS H 0.000 . 2.700 2.224 2.210 2.250 . 0 0 "[ . 1 . 2 ]" 1
236 1 59 LEU QD 1 60 LYS H 0.000 . 4.000 3.115 2.970 3.278 . 0 0 "[ . 1 . 2 ]" 1
237 1 37 GLU HA 1 60 LYS HA 0.000 . 2.700 2.181 2.037 2.528 . 0 0 "[ . 1 . 2 ]" 1
238 1 60 LYS H 1 63 ASP QB 0.000 . 4.800 3.288 3.100 4.313 . 0 0 "[ . 1 . 2 ]" 1
239 1 61 CYS H 1 62 THR H 2.700 2.700 7.700 2.798 2.783 2.828 . 0 0 "[ . 1 . 2 ]" 1
240 1 60 LYS HA 1 61 CYS H 0.000 . 2.700 2.244 2.228 2.277 . 0 0 "[ . 1 . 2 ]" 1
241 1 37 GLU HA 1 61 CYS H 0.000 . 2.700 2.645 2.435 2.710 0.010 7 0 "[ . 1 . 2 ]" 1
242 1 61 CYS H 1 64 ILE MD 3.200 3.200 4.700 3.766 3.508 3.916 . 0 0 "[ . 1 . 2 ]" 1
243 1 62 THR H 1 63 ASP H 0.000 . 3.200 2.645 2.633 2.717 . 0 0 "[ . 1 . 2 ]" 1
244 1 62 THR H 1 62 THR HA 2.700 2.700 7.700 2.873 2.870 2.876 . 0 0 "[ . 1 . 2 ]" 1
245 1 61 CYS HA 1 62 THR H 3.200 3.200 8.200 3.532 3.517 3.542 . 0 0 "[ . 1 . 2 ]" 1
246 1 60 LYS QB 1 62 THR H 0.000 . 4.000 2.789 2.605 3.483 . 0 0 "[ . 1 . 2 ]" 1
247 1 62 THR H 1 64 ILE MD 4.000 4.000 9.000 4.951 4.807 5.098 . 0 0 "[ . 1 . 2 ]" 1
248 1 63 ASP H 1 64 ILE H 0.000 . 2.700 2.315 2.297 2.384 . 0 0 "[ . 1 . 2 ]" 1
249 1 62 THR HA 1 63 ASP H 3.200 3.200 8.200 3.518 3.511 3.571 . 0 0 "[ . 1 . 2 ]" 1
250 1 63 ASP H 1 63 ASP QB 0.000 . 3.500 2.321 2.303 2.595 . 0 0 "[ . 1 . 2 ]" 1
251 1 62 THR HB 1 63 ASP H 3.200 3.200 8.200 3.897 3.768 3.939 . 0 0 "[ . 1 . 2 ]" 1
252 1 60 LYS QB 1 63 ASP H 0.000 . 4.000 2.754 2.613 2.862 . 0 0 "[ . 1 . 2 ]" 1
253 1 60 LYS HA 1 63 ASP H 3.200 3.200 8.200 4.602 4.548 4.802 . 0 0 "[ . 1 . 2 ]" 1
254 1 61 CYS HA 1 63 ASP H 3.200 3.200 8.200 4.023 3.965 4.338 . 0 0 "[ . 1 . 2 ]" 1
255 1 64 ILE H 1 65 ARG H 3.200 3.200 8.200 4.637 4.609 4.646 . 0 0 "[ . 1 . 2 ]" 1
256 1 63 ASP HA 1 64 ILE H 2.700 2.700 7.700 3.506 3.454 3.516 . 0 0 "[ . 1 . 2 ]" 1
257 1 61 CYS HA 1 64 ILE H 0.000 . 3.500 3.133 3.068 3.464 . 0 0 "[ . 1 . 2 ]" 1
258 1 19 CYS HA 1 64 ILE HA 0.000 . 3.200 2.167 2.000 2.336 . 0 0 "[ . 1 . 2 ]" 1
259 1 65 ARG H 1 66 SER H 0.000 . 2.700 2.175 2.151 2.210 . 0 0 "[ . 1 . 2 ]" 1
260 1 65 ARG H 1 65 ARG HA 2.700 2.700 7.700 2.981 2.979 2.986 . 0 0 "[ . 1 . 2 ]" 1
261 1 64 ILE HA 1 65 ARG H 0.000 . 2.700 2.274 2.248 2.292 . 0 0 "[ . 1 . 2 ]" 1
262 1 19 CYS HA 1 65 ARG H 0.000 . 3.500 2.383 2.267 2.550 . 0 0 "[ . 1 . 2 ]" 1
263 1 20 ASP H 1 65 ARG H 0.000 . 4.000 4.033 4.020 4.073 0.073 14 0 "[ . 1 . 2 ]" 1
264 1 64 ILE MG 1 65 ARG H 0.000 . 3.500 2.433 2.301 2.576 . 0 0 "[ . 1 . 2 ]" 1
265 1 65 ARG HA 1 65 ARG QD 0.000 . 3.500 1.982 1.959 1.997 . 0 0 "[ . 1 . 2 ]" 1
266 1 66 SER H 1 67 ILE H 3.200 3.200 8.200 4.324 4.114 4.403 . 0 0 "[ . 1 . 2 ]" 1
267 1 66 SER H 1 66 SER HA 2.700 2.700 7.700 2.945 2.938 2.951 . 0 0 "[ . 1 . 2 ]" 1
268 1 65 ARG HA 1 66 SER H 2.700 2.700 7.700 3.544 3.495 3.559 . 0 0 "[ . 1 . 2 ]" 1
269 1 19 CYS HA 1 66 SER H 0.000 . 5.000 4.187 4.124 4.274 . 0 0 "[ . 1 . 2 ]" 1
270 1 64 ILE MG 1 66 SER H 0.000 . 4.000 2.356 2.191 2.496 . 0 0 "[ . 1 . 2 ]" 1
271 1 17 ILE MG 1 66 SER H 0.000 . 4.800 4.034 4.015 4.047 . 0 0 "[ . 1 . 2 ]" 1
272 1 65 ARG QB 1 66 SER H 0.000 . 3.500 2.695 2.624 3.020 . 0 0 "[ . 1 . 2 ]" 1
273 1 66 SER HA 1 67 ILE HG13 0.000 . 4.000 3.386 3.245 3.701 . 0 0 "[ . 1 . 2 ]" 1
274 1 67 ILE H 1 68 ASP H 3.200 3.200 8.200 4.448 4.388 4.593 . 0 0 "[ . 1 . 2 ]" 1
275 1 67 ILE H 1 67 ILE HA 2.700 2.700 7.700 2.986 2.984 2.989 . 0 0 "[ . 1 . 2 ]" 1
276 1 66 SER HA 1 67 ILE H 0.000 . 2.700 2.304 2.201 2.367 . 0 0 "[ . 1 . 2 ]" 1
277 1 16 SER HA 1 67 ILE MG 0.000 . 5.800 4.893 4.877 4.918 . 0 0 "[ . 1 . 2 ]" 1
278 1 15 VAL HA 1 67 ILE MG 0.000 . 5.800 4.533 4.336 4.696 . 0 0 "[ . 1 . 2 ]" 1
279 1 68 ASP H 1 68 ASP HA 2.700 2.700 7.700 2.994 2.992 2.997 . 0 0 "[ . 1 . 2 ]" 1
280 1 67 ILE HA 1 68 ASP H 0.000 . 2.700 2.273 2.252 2.294 . 0 0 "[ . 1 . 2 ]" 1
281 1 17 ILE HA 1 68 ASP H 0.000 . 4.000 3.741 3.555 3.832 . 0 0 "[ . 1 . 2 ]" 1
282 1 16 SER HB3 1 68 ASP H 0.000 . 5.000 3.776 3.659 4.044 . 0 0 "[ . 1 . 2 ]" 1
283 1 69 LEU H 1 69 LEU HA 2.700 2.700 7.700 2.922 2.914 2.927 . 0 0 "[ . 1 . 2 ]" 1
284 1 68 ASP HA 1 69 LEU H 0.000 . 2.700 2.227 2.218 2.240 . 0 0 "[ . 1 . 2 ]" 1
285 1 69 LEU H 1 69 LEU HG 0.000 . 3.200 3.022 2.826 3.231 0.031 20 0 "[ . 1 . 2 ]" 1
286 1 15 VAL HA 1 69 LEU HA 0.000 . 2.700 2.381 1.977 2.548 . 0 0 "[ . 1 . 2 ]" 1
287 1 15 VAL HB 1 69 LEU HA 0.000 . 3.200 3.223 3.203 3.245 0.045 16 0 "[ . 1 . 2 ]" 1
288 1 10 TRP HA 1 69 LEU MD2 0.000 . 4.800 4.051 4.018 4.078 . 0 0 "[ . 1 . 2 ]" 1
289 1 69 LEU H 1 70 ILE H 3.200 3.200 8.200 4.456 4.447 4.467 . 0 0 "[ . 1 . 2 ]" 1
290 1 70 ILE H 1 71 GLU H 0.000 . 3.200 2.574 2.505 2.701 . 0 0 "[ . 1 . 2 ]" 1
291 1 70 ILE H 1 70 ILE HA 2.700 2.700 7.700 2.918 2.900 2.930 . 0 0 "[ . 1 . 2 ]" 1
292 1 69 LEU HA 1 70 ILE H 0.000 . 2.700 2.226 2.204 2.234 . 0 0 "[ . 1 . 2 ]" 1
293 1 15 VAL HA 1 70 ILE H 0.000 . 3.200 2.039 1.991 2.248 . 0 0 "[ . 1 . 2 ]" 1
294 1 15 VAL HA 1 70 ILE MG 2.700 2.700 7.700 4.862 4.701 5.268 . 0 0 "[ . 1 . 2 ]" 1
295 1 71 GLU H 1 71 GLU HA 2.700 2.700 7.700 2.993 2.991 2.997 . 0 0 "[ . 1 . 2 ]" 1
296 1 70 ILE HA 1 71 GLU H 2.700 2.700 7.700 3.568 3.541 3.587 . 0 0 "[ . 1 . 2 ]" 1
297 1 14 ALA MB 1 71 GLU H 0.000 . 4.800 2.282 2.116 2.568 . 0 0 "[ . 1 . 2 ]" 1
298 1 15 VAL HA 1 71 GLU H 3.200 3.200 5.000 4.068 3.964 4.218 . 0 0 "[ . 1 . 2 ]" 1
299 1 71 GLU HA 1 72 PRO QD 0.000 . 3.500 2.033 1.952 2.140 . 0 0 "[ . 1 . 2 ]" 1
300 1 71 GLU H 1 72 PRO HD3 3.200 3.200 8.200 4.032 3.582 4.962 . 0 0 "[ . 1 . 2 ]" 1
301 1 71 GLU H 1 72 PRO HD2 3.200 3.200 8.200 4.729 4.404 5.236 . 0 0 "[ . 1 . 2 ]" 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 54
_Distance_constraint_stats_list.Viol_count 594
_Distance_constraint_stats_list.Viol_total 127644.180
_Distance_constraint_stats_list.Viol_max 12.120
_Distance_constraint_stats_list.Viol_rms 4.9959
_Distance_constraint_stats_list.Viol_average_all_restraints 4.8838
_Distance_constraint_stats_list.Viol_average_violations_only 9.7677
_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 ILE 205.812 9.443 22 22 [****************-****+]
1 12 GLY 427.062 10.223 5 22 [****+********-********]
1 13 CYS 450.870 10.517 22 22 [*************-*******+]
1 14 ALA 493.314 11.572 21 22 [*******************-+*]
1 15 VAL 510.545 12.120 21 22 [*************-******+*]
1 16 SER 608.443 10.180 14 22 [*************+*-******]
1 17 ILE 231.393 10.633 17 22 [*************-**+*****]
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 VAL 231.393 10.633 17 22 [*************-**+*****]
1 23 LEU 177.200 8.353 7 22 [******+**************-]
1 24 GLY 510.545 12.120 21 22 [*************-******+*]
1 25 VAL 448.706 10.612 9 22 [********+************-]
1 26 PHE 450.870 10.517 22 22 [*************-*******+]
1 27 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 GLY 205.812 9.443 22 22 [****************-****+]
1 30 ILE 420.307 10.675 17 22 [*****-**********+*****]
1 32 GLN 350.276 10.017 14 22 [*********-***+********]
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 ALA 350.276 10.017 14 22 [*********-***+********]
1 36 GLU 442.610 10.893 14 22 [*************+*-******]
1 37 GLU 420.307 10.675 17 22 [*****-**********+*****]
1 38 ILE 470.642 11.095 9 22 [********+************-]
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 VAL 213.609 9.830 13 22 [************+********-]
1 42 ARG 448.706 10.612 9 22 [********+************-]
1 43 ALA 351.222 10.473 18 22 [*********-*******+****]
1 44 PHE 177.200 8.353 7 22 [******+**************-]
1 45 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 ASN 351.222 10.473 18 22 [*********-*******+****]
1 48 VAL 213.609 9.830 13 22 [************+********-]
1 50 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 ALA 470.642 11.095 9 22 [********+************-]
1 57 VAL 442.610 10.893 14 22 [*************+*-******]
1 59 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 63 ASP 219.879 10.180 14 22 [*************+*-******]
1 64 ILE 388.564 9.964 4 22 [***+***********-******]
1 65 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 66 SER 493.314 11.572 21 22 [*******************-+*]
1 68 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 69 LEU 427.062 10.223 5 22 [****+********-********]
1 71 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
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 13 CYS O 1 30 ILE H 2.200 . 2.600 2.134 2.104 2.172 . 0 0 "[ . 1 . 2 ]" 2
2 1 15 VAL H 1 28 GLY O 2.200 . 2.600 2.299 2.276 2.327 . 0 0 "[ . 1 . 2 ]" 2
3 1 15 VAL O 1 28 GLY H 2.200 . 2.600 2.317 2.289 2.366 . 0 0 "[ . 1 . 2 ]" 2
4 1 17 ILE H 1 26 PHE O 2.200 . 2.600 2.007 1.969 2.032 . 0 0 "[ . 1 . 2 ]" 2
5 1 17 ILE O 1 26 PHE H 2.200 . 2.600 2.362 2.335 2.406 . 0 0 "[ . 1 . 2 ]" 2
6 1 19 CYS H 1 24 GLY O 2.200 . 2.600 2.275 2.241 2.327 . 0 0 "[ . 1 . 2 ]" 2
7 1 32 GLN H 1 39 THR O 2.200 . 2.600 2.294 2.240 2.350 . 0 0 "[ . 1 . 2 ]" 2
8 1 32 GLN O 1 39 THR H 2.200 . 2.600 2.096 2.069 2.124 . 0 0 "[ . 1 . 2 ]" 2
9 1 34 SER H 1 37 GLU O 2.200 . 2.600 2.149 2.123 2.169 . 0 0 "[ . 1 . 2 ]" 2
10 1 34 SER O 1 37 GLU H 2.200 . 2.600 2.148 2.136 2.158 . 0 0 "[ . 1 . 2 ]" 2
11 1 27 GLN H 1 44 PHE O 2.200 . 2.600 1.943 1.902 1.995 . 0 0 "[ . 1 . 2 ]" 2
12 1 27 GLN O 1 44 PHE H 2.200 . 2.600 2.211 2.074 2.402 . 0 0 "[ . 1 . 2 ]" 2
13 1 25 VAL O 1 46 ASN H 2.200 . 2.600 2.284 2.226 2.358 . 0 0 "[ . 1 . 2 ]" 2
14 1 45 ARG O 1 48 VAL H 2.200 . 2.600 2.037 2.013 2.100 . 0 0 "[ . 1 . 2 ]" 2
15 1 45 ARG H 1 48 VAL O 2.200 . 2.600 2.071 1.979 2.225 . 0 0 "[ . 1 . 2 ]" 2
16 1 43 ALA O 1 50 LEU H 2.200 . 2.600 2.470 2.335 2.596 . 0 0 "[ . 1 . 2 ]" 2
17 1 40 ILE O 1 57 VAL H 2.200 . 2.600 2.179 2.082 2.272 . 0 0 "[ . 1 . 2 ]" 2
18 1 40 ILE H 1 57 VAL O 2.200 . 2.600 2.140 2.114 2.187 . 0 0 "[ . 1 . 2 ]" 2
19 1 38 ILE O 1 59 LEU H 2.200 . 2.600 2.286 2.234 2.328 . 0 0 "[ . 1 . 2 ]" 2
20 1 38 ILE H 1 59 LEU O 2.200 . 2.600 2.216 2.165 2.322 . 0 0 "[ . 1 . 2 ]" 2
21 1 14 ALA H 1 71 GLU O 2.200 . 2.600 2.280 2.162 2.381 . 0 0 "[ . 1 . 2 ]" 2
22 1 14 ALA O 1 71 GLU H 2.200 . 2.600 2.191 2.133 2.296 . 0 0 "[ . 1 . 2 ]" 2
23 1 16 SER H 1 68 ASP O 2.200 . 2.600 2.008 1.918 2.073 . 0 0 "[ . 1 . 2 ]" 2
24 1 16 SER O 1 68 ASP H 2.200 . 2.600 2.161 2.047 2.205 . 0 0 "[ . 1 . 2 ]" 2
25 1 18 ALA H 1 66 SER O 2.200 . 2.600 2.114 2.022 2.208 . 0 0 "[ . 1 . 2 ]" 2
26 1 18 ALA O 1 66 SER H 2.200 . 2.600 2.424 2.384 2.474 . 0 0 "[ . 1 . 2 ]" 2
27 1 18 ALA O 1 65 ARG H 2.200 . 2.600 2.054 2.017 2.083 . 0 0 "[ . 1 . 2 ]" 2
28 1 11 ILE O 1 28 GLY H 2.200 . 2.600 11.955 11.897 12.043 9.443 22 22 [****************-****+] 2
29 1 13 CYS H 1 26 PHE O 2.200 . 2.600 13.051 12.968 13.117 10.517 22 22 [*********-***********+] 2
30 1 13 CYS O 1 26 PHE H 2.200 . 2.600 12.643 12.562 12.727 10.127 21 22 [*************-******+*] 2
31 1 15 VAL H 1 24 GLY O 2.200 . 2.600 13.795 13.690 13.897 11.297 21 22 [*************-******+*] 2
32 1 15 VAL O 1 24 GLY H 2.200 . 2.600 14.612 14.439 14.720 12.120 21 22 [*************-******+*] 2
33 1 17 ILE H 1 22 VAL O 2.200 . 2.600 13.118 12.957 13.233 10.633 17 22 [*************-**+*****] 2
34 1 30 ILE H 1 37 GLU O 2.200 . 2.600 11.096 10.935 11.187 8.587 3 22 [**+**-****************] 2
35 1 30 ILE O 1 37 GLU H 2.200 . 2.600 13.208 13.153 13.275 10.675 17 22 [*****-**********+*****] 2
36 1 32 GLN H 1 35 ALA O 2.200 . 2.600 12.535 12.498 12.617 10.017 14 22 [****-********+********] 2
37 1 32 GLN O 1 35 ALA H 2.200 . 2.600 8.587 8.561 8.636 6.036 14 22 [*********-***+********] 2
38 1 25 VAL H 1 42 ARG O 2.200 . 2.600 12.525 12.169 12.822 10.222 19 22 [******************+**-] 2
39 1 25 VAL O 1 42 ARG H 2.200 . 2.600 13.071 12.976 13.212 10.612 9 22 [********+-************] 2
40 1 23 LEU O 1 44 PHE H 2.200 . 2.600 10.655 10.477 10.953 8.353 7 22 [******+**************-] 2
41 1 43 ALA O 1 46 ASN H 2.200 . 2.600 8.157 8.087 8.261 5.661 18 22 [*********-*******+****] 2
42 1 43 ALA H 1 46 ASN O 2.200 . 2.600 13.007 12.906 13.073 10.473 18 22 [*********-*******+****] 2
43 1 41 VAL O 1 48 VAL H 2.200 . 2.600 12.310 12.101 12.430 9.830 13 22 [************+********-] 2
44 1 38 ILE O 1 55 ALA H 2.200 . 2.600 13.561 13.400 13.695 11.095 9 22 [********+************-] 2
45 1 38 ILE H 1 55 ALA O 2.200 . 2.600 13.032 12.876 13.175 10.575 9 22 [********+************-] 2
46 1 36 GLU O 1 57 VAL H 2.200 . 2.600 13.307 13.173 13.493 10.893 14 22 [******-******+********] 2
47 1 36 GLU H 1 57 VAL O 2.200 . 2.600 12.011 11.856 12.162 9.562 14 22 [*************+*-******] 2
48 1 12 GLY H 1 69 LEU O 2.200 . 2.600 12.694 12.599 12.823 10.223 5 22 [****+************-****] 2
49 1 12 GLY O 1 69 LEU H 2.200 . 2.600 11.918 11.533 12.046 9.446 2 22 [*+***********-********] 2
50 1 14 ALA H 1 66 SER O 2.200 . 2.600 14.005 13.782 14.172 11.572 21 22 [*************-******+*] 2
51 1 14 ALA O 1 66 SER H 2.200 . 2.600 13.618 13.439 13.739 11.139 21 22 [*******************-+*] 2
52 1 16 SER H 1 64 ILE O 2.200 . 2.600 12.446 12.242 12.564 9.964 4 22 [***+***********-******] 2
53 1 16 SER O 1 64 ILE H 2.200 . 2.600 10.416 10.224 10.571 7.971 14 22 [*************+*-******] 2
54 1 16 SER O 1 63 ASP H 2.200 . 2.600 12.594 12.385 12.780 10.180 14 22 [*************+*-******] 2
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