NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452611 |
2vxe   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2vxe
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 285
_Distance_constraint_stats_list.Viol_count 715
_Distance_constraint_stats_list.Viol_total 829.716
_Distance_constraint_stats_list.Viol_max 0.202
_Distance_constraint_stats_list.Viol_rms 0.0206
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0484
_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 10 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 SER 0.416 0.033 15 0 "[ . 1 . 2 ]"
1 15 LYS 0.085 0.013 3 0 "[ . 1 . 2 ]"
1 16 ILE 0.622 0.056 17 0 "[ . 1 . 2 ]"
1 17 SER 0.443 0.039 20 0 "[ . 1 . 2 ]"
1 18 LEU 0.732 0.040 20 0 "[ . 1 . 2 ]"
1 19 ILE 2.588 0.076 21 0 "[ . 1 . 2 ]"
1 20 SER 2.789 0.160 13 0 "[ . 1 . 2 ]"
1 21 LYS 2.335 0.092 21 0 "[ . 1 . 2 ]"
1 22 ALA 2.796 0.129 13 0 "[ . 1 . 2 ]"
1 23 ASP 3.631 0.129 13 0 "[ . 1 . 2 ]"
1 24 ILE 3.639 0.160 13 0 "[ . 1 . 2 ]"
1 25 ARG 1.435 0.076 21 0 "[ . 1 . 2 ]"
1 26 TYR 1.331 0.056 21 0 "[ . 1 . 2 ]"
1 27 GLU 1.012 0.056 21 0 "[ . 1 . 2 ]"
1 28 GLY 1.630 0.040 20 0 "[ . 1 . 2 ]"
1 29 ARG 2.825 0.104 6 0 "[ . 1 . 2 ]"
1 30 LEU 0.416 0.033 15 0 "[ . 1 . 2 ]"
1 31 TYR 0.533 0.032 6 0 "[ . 1 . 2 ]"
1 32 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 ASP 2.371 0.106 11 0 "[ . 1 . 2 ]"
1 35 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 THR 2.371 0.106 11 0 "[ . 1 . 2 ]"
1 40 ILE 0.334 0.019 3 0 "[ . 1 . 2 ]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 LEU 1.213 0.061 23 0 "[ . 1 . 2 ]"
1 43 SER 4.180 0.104 6 0 "[ . 1 . 2 ]"
1 44 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 VAL 0.012 0.012 6 0 "[ . 1 . 2 ]"
1 46 ARG 0.506 0.056 9 0 "[ . 1 . 2 ]"
1 47 SER 0.292 0.022 23 0 "[ . 1 . 2 ]"
1 48 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 GLY 4.765 0.202 11 0 "[ . 1 . 2 ]"
1 50 THR 0.903 0.057 23 0 "[ . 1 . 2 ]"
1 51 GLU 2.078 0.116 15 0 "[ . 1 . 2 ]"
1 52 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 53 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 54 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 THR 1.096 0.119 10 0 "[ . 1 . 2 ]"
1 56 GLN 1.174 0.136 23 0 "[ . 1 . 2 ]"
1 57 PHE 2.270 0.136 23 0 "[ . 1 . 2 ]"
1 58 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 ILE 0.888 0.057 23 0 "[ . 1 . 2 ]"
1 60 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 61 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 62 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 63 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 64 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 65 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 66 TYR 0.518 0.056 9 0 "[ . 1 . 2 ]"
1 67 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 68 TYR 0.533 0.032 6 0 "[ . 1 . 2 ]"
1 69 ILE 2.256 0.085 23 0 "[ . 1 . 2 ]"
1 70 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 71 PHE 0.973 0.061 23 0 "[ . 1 . 2 ]"
1 72 ARG 0.218 0.019 3 0 "[ . 1 . 2 ]"
1 73 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 74 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 75 ASP 0.572 0.042 23 0 "[ . 1 . 2 ]"
1 76 ILE 1.764 0.092 21 0 "[ . 1 . 2 ]"
1 77 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 78 ASP 1.131 0.057 19 0 "[ . 1 . 2 ]"
1 79 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 80 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 81 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 82 VAL 0.622 0.056 17 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 12 LEU H 1 12 LEU HA 2.700 2.700 7.700 2.869 2.868 2.870 . 0 0 "[ . 1 . 2 ]" 1
2 1 22 ALA H 1 22 ALA HA 2.700 2.700 7.700 2.953 2.951 2.955 . 0 0 "[ . 1 . 2 ]" 1
3 1 23 ASP H 1 23 ASP HA 0.000 . 2.700 2.348 2.345 2.350 . 0 0 "[ . 1 . 2 ]" 1
4 1 24 ILE H 1 24 ILE HA 2.700 2.700 7.700 2.998 2.992 3.009 . 0 0 "[ . 1 . 2 ]" 1
5 1 28 GLY H 1 28 GLY HA3 2.700 2.700 7.700 2.908 2.901 2.922 . 0 0 "[ . 1 . 2 ]" 1
6 1 30 LEU H 1 30 LEU HA 2.700 2.700 7.700 2.867 2.865 2.869 . 0 0 "[ . 1 . 2 ]" 1
7 1 31 TYR H 1 31 TYR HA 2.700 2.700 7.700 2.981 2.979 2.983 . 0 0 "[ . 1 . 2 ]" 1
8 1 38 CYS H 1 38 CYS HA 0.000 . 2.700 2.357 2.329 2.359 . 0 0 "[ . 1 . 2 ]" 1
9 1 42 LEU H 1 42 LEU HA 2.700 2.700 7.700 2.998 2.997 2.999 . 0 0 "[ . 1 . 2 ]" 1
10 1 43 SER H 1 43 SER HA 2.700 2.700 7.700 3.006 3.004 3.009 . 0 0 "[ . 1 . 2 ]" 1
11 1 44 SER H 1 44 SER HA 0.000 . 2.700 2.362 2.360 2.363 . 0 0 "[ . 1 . 2 ]" 1
12 1 45 VAL H 1 45 VAL HA 2.700 2.700 7.700 2.990 2.988 2.991 . 0 0 "[ . 1 . 2 ]" 1
13 1 46 ARG H 1 46 ARG HA 2.700 2.700 7.700 2.995 2.989 3.004 . 0 0 "[ . 1 . 2 ]" 1
14 1 47 SER H 1 47 SER HA 2.700 2.700 7.700 2.998 2.994 3.003 . 0 0 "[ . 1 . 2 ]" 1
15 1 47 SER H 1 47 SER HB3 0.000 . 3.200 2.738 2.665 2.809 . 0 0 "[ . 1 . 2 ]" 1
16 1 48 PHE H 1 48 PHE HA 2.700 2.700 7.700 2.942 2.940 2.945 . 0 0 "[ . 1 . 2 ]" 1
17 1 49 GLY H 1 49 GLY HA2 0.000 . 2.700 2.899 2.896 2.902 0.202 11 0 "[ . 1 . 2 ]" 1
18 1 51 GLU H 1 51 GLU HA 0.000 . 2.700 2.787 2.774 2.816 0.116 15 0 "[ . 1 . 2 ]" 1
19 1 54 ASP H 1 54 ASP HA 2.700 2.700 7.700 2.858 2.798 2.965 . 0 0 "[ . 1 . 2 ]" 1
20 1 56 GLN H 1 56 GLN HA 2.700 2.700 7.700 2.922 2.919 2.923 . 0 0 "[ . 1 . 2 ]" 1
21 1 57 PHE H 1 57 PHE HA 2.700 2.700 7.700 2.969 2.905 2.982 . 0 0 "[ . 1 . 2 ]" 1
22 1 59 ILE H 1 59 ILE HA 2.700 2.700 7.700 3.004 3.000 3.006 . 0 0 "[ . 1 . 2 ]" 1
23 1 60 ALA H 1 60 ALA HA 2.700 2.700 7.700 2.945 2.867 2.977 . 0 0 "[ . 1 . 2 ]" 1
24 1 62 GLN H 1 62 GLN HA 2.700 2.700 7.700 2.981 2.932 3.004 . 0 0 "[ . 1 . 2 ]" 1
25 1 65 ILE H 1 65 ILE HA 2.700 2.700 7.700 2.977 2.976 2.978 . 0 0 "[ . 1 . 2 ]" 1
26 1 66 TYR H 1 66 TYR HA 2.700 2.700 7.700 2.974 2.969 2.980 . 0 0 "[ . 1 . 2 ]" 1
27 1 67 ASP H 1 67 ASP HA 2.700 2.700 7.700 2.800 2.798 2.805 . 0 0 "[ . 1 . 2 ]" 1
28 1 68 TYR HA 1 68 TYR HD1 0.000 . 4.000 3.488 3.457 3.519 . 0 0 "[ . 1 . 2 ]" 1
29 1 68 TYR H 1 68 TYR HA 2.700 2.700 7.700 2.967 2.963 2.969 . 0 0 "[ . 1 . 2 ]" 1
30 1 69 ILE H 1 69 ILE HA 2.700 2.700 7.700 3.007 3.005 3.009 . 0 0 "[ . 1 . 2 ]" 1
31 1 70 LEU H 1 70 LEU HA 2.700 2.700 7.700 2.962 2.960 2.964 . 0 0 "[ . 1 . 2 ]" 1
32 1 71 PHE H 1 71 PHE HA 2.700 2.700 7.700 2.995 2.993 2.997 . 0 0 "[ . 1 . 2 ]" 1
33 1 72 ARG H 1 72 ARG HA 2.700 2.700 7.700 2.963 2.959 2.966 . 0 0 "[ . 1 . 2 ]" 1
34 1 74 SER H 1 74 SER HA 2.700 2.700 7.700 2.881 2.873 2.918 . 0 0 "[ . 1 . 2 ]" 1
35 1 77 LYS H 1 77 LYS HA 2.700 2.700 7.700 2.987 2.983 2.992 . 0 0 "[ . 1 . 2 ]" 1
36 1 79 ILE H 1 79 ILE HA 2.700 2.700 7.700 2.996 2.990 2.999 . 0 0 "[ . 1 . 2 ]" 1
37 1 80 ARG H 1 80 ARG HA 2.700 2.700 7.700 2.979 2.975 2.985 . 0 0 "[ . 1 . 2 ]" 1
38 1 81 VAL H 1 81 VAL HA 2.700 2.700 7.700 2.953 2.948 2.959 . 0 0 "[ . 1 . 2 ]" 1
39 1 82 VAL H 1 82 VAL HA 2.700 2.700 7.700 2.976 2.972 2.990 . 0 0 "[ . 1 . 2 ]" 1
40 1 10 PRO HA 1 11 GLU H 0.000 . 2.700 2.271 2.204 2.388 . 0 0 "[ . 1 . 2 ]" 1
41 1 11 GLU HA 1 12 LEU H 0.000 . 2.700 2.237 2.206 2.318 . 0 0 "[ . 1 . 2 ]" 1
42 1 12 LEU H 1 13 GLY H 3.200 3.200 8.200 4.679 4.576 4.698 . 0 0 "[ . 1 . 2 ]" 1
43 1 12 LEU HA 1 13 GLY H 0.000 . 2.700 2.362 2.232 2.692 . 0 0 "[ . 1 . 2 ]" 1
44 1 13 GLY H 1 14 SER H 0.000 . 3.200 2.708 2.688 2.721 . 0 0 "[ . 1 . 2 ]" 1
45 1 14 SER H 1 15 LYS H 3.200 3.200 8.200 4.685 4.652 4.701 . 0 0 "[ . 1 . 2 ]" 1
46 1 14 SER HA 1 15 LYS H 0.000 . 2.700 2.296 2.240 2.388 . 0 0 "[ . 1 . 2 ]" 1
47 1 15 LYS H 1 16 ILE H 3.200 3.200 8.200 4.555 4.529 4.575 . 0 0 "[ . 1 . 2 ]" 1
48 1 15 LYS HA 1 16 ILE H 0.000 . 2.700 2.202 2.191 2.211 . 0 0 "[ . 1 . 2 ]" 1
49 1 16 ILE HA 1 17 SER H 0.000 . 2.700 2.240 2.233 2.250 . 0 0 "[ . 1 . 2 ]" 1
50 1 17 SER HA 1 18 LEU H 0.000 . 2.700 2.271 2.261 2.278 . 0 0 "[ . 1 . 2 ]" 1
51 1 18 LEU HA 1 19 ILE H 0.000 . 2.700 2.223 2.216 2.227 . 0 0 "[ . 1 . 2 ]" 1
52 1 18 LEU HG 1 19 ILE H 0.000 . 3.200 3.055 2.905 3.170 . 0 0 "[ . 1 . 2 ]" 1
53 1 19 ILE H 1 20 SER H 3.200 3.200 8.200 4.383 4.366 4.408 . 0 0 "[ . 1 . 2 ]" 1
54 1 19 ILE HA 1 20 SER H 0.000 . 2.700 2.202 2.197 2.206 . 0 0 "[ . 1 . 2 ]" 1
55 1 20 SER HA 1 21 LYS H 0.000 . 2.700 2.383 2.377 2.391 . 0 0 "[ . 1 . 2 ]" 1
56 1 21 LYS H 1 22 ALA H 0.000 . 3.200 2.918 2.903 2.936 . 0 0 "[ . 1 . 2 ]" 1
57 1 22 ALA H 1 23 ASP H 0.000 . 2.700 2.816 2.787 2.829 0.129 13 0 "[ . 1 . 2 ]" 1
58 1 22 ALA HA 1 23 ASP H 2.700 2.700 7.700 3.111 3.098 3.138 . 0 0 "[ . 1 . 2 ]" 1
59 1 23 ASP H 1 24 ILE H 0.000 . 2.700 2.735 2.716 2.742 0.042 8 0 "[ . 1 . 2 ]" 1
60 1 23 ASP HA 1 24 ILE H 2.700 2.700 7.700 2.923 2.904 2.940 . 0 0 "[ . 1 . 2 ]" 1
61 1 24 ILE H 1 25 ARG H 3.200 3.200 8.200 4.569 4.561 4.581 . 0 0 "[ . 1 . 2 ]" 1
62 1 24 ILE HA 1 25 ARG H 0.000 . 2.700 2.280 2.268 2.309 . 0 0 "[ . 1 . 2 ]" 1
63 1 25 ARG HA 1 26 TYR HD2 0.000 . 4.000 3.736 3.703 3.801 . 0 0 "[ . 1 . 2 ]" 1
64 1 25 ARG HA 1 26 TYR H 0.000 . 2.700 2.184 2.173 2.189 . 0 0 "[ . 1 . 2 ]" 1
65 1 26 TYR HA 1 27 GLU H 0.000 . 2.700 2.316 2.299 2.338 . 0 0 "[ . 1 . 2 ]" 1
66 1 26 TYR HB3 1 27 GLU H 0.000 . 4.000 3.004 2.916 3.055 . 0 0 "[ . 1 . 2 ]" 1
67 1 26 TYR HB2 1 27 GLU H 0.000 . 4.000 4.042 4.029 4.056 0.056 21 0 "[ . 1 . 2 ]" 1
68 1 27 GLU HA 1 28 GLY H 0.000 . 2.700 2.278 2.272 2.283 . 0 0 "[ . 1 . 2 ]" 1
69 1 27 GLU H 1 28 GLY H 3.200 3.200 8.200 4.391 4.376 4.399 . 0 0 "[ . 1 . 2 ]" 1
70 1 28 GLY HA2 1 29 ARG H 2.700 2.700 7.700 2.682 2.673 2.714 0.027 19 0 "[ . 1 . 2 ]" 1
71 1 28 GLY HA3 1 29 ARG H 0.000 . 2.700 2.500 2.464 2.511 . 0 0 "[ . 1 . 2 ]" 1
72 1 29 ARG HA 1 30 LEU H 0.000 . 2.700 2.233 2.225 2.244 . 0 0 "[ . 1 . 2 ]" 1
73 1 31 TYR HD2 1 32 THR HB 0.000 . 5.000 4.808 4.635 4.949 . 0 0 "[ . 1 . 2 ]" 1
74 1 31 TYR HD2 1 32 THR H 0.000 . 4.000 3.868 3.803 3.929 . 0 0 "[ . 1 . 2 ]" 1
75 1 30 LEU HA 1 31 TYR H 0.000 . 2.700 2.249 2.241 2.254 . 0 0 "[ . 1 . 2 ]" 1
76 1 31 TYR H 1 32 THR H 0.000 . 2.700 2.342 2.336 2.349 . 0 0 "[ . 1 . 2 ]" 1
77 1 31 TYR HA 1 32 THR H 0.000 . 4.000 3.589 3.587 3.591 . 0 0 "[ . 1 . 2 ]" 1
78 1 32 THR HA 1 33 VAL H 0.000 . 2.700 2.348 2.334 2.370 . 0 0 "[ . 1 . 2 ]" 1
79 1 33 VAL HA 1 34 ASP H 0.000 . 2.700 2.280 2.272 2.285 . 0 0 "[ . 1 . 2 ]" 1
80 1 35 PRO HA 1 36 GLN H 2.700 2.700 7.700 3.567 3.552 3.575 . 0 0 "[ . 1 . 2 ]" 1
81 1 35 PRO HD2 1 36 GLN H 0.000 . 3.200 2.792 2.646 2.890 . 0 0 "[ . 1 . 2 ]" 1
82 1 36 GLN H 1 37 GLU H 0.000 . 2.700 2.425 2.421 2.428 . 0 0 "[ . 1 . 2 ]" 1
83 1 36 GLN HA 1 37 GLU H 2.700 2.700 7.700 3.519 3.513 3.528 . 0 0 "[ . 1 . 2 ]" 1
84 1 37 GLU HA 1 38 CYS H 2.700 2.700 7.700 3.338 3.277 3.349 . 0 0 "[ . 1 . 2 ]" 1
85 1 37 GLU H 1 38 CYS H 0.000 . 2.700 2.612 2.600 2.660 . 0 0 "[ . 1 . 2 ]" 1
86 1 38 CYS H 1 39 THR H 0.000 . 3.200 2.940 2.928 2.958 . 0 0 "[ . 1 . 2 ]" 1
87 1 39 THR H 1 40 ILE H 3.200 3.200 8.200 4.464 4.456 4.470 . 0 0 "[ . 1 . 2 ]" 1
88 1 39 THR HA 1 40 ILE H 0.000 . 2.700 2.324 2.311 2.334 . 0 0 "[ . 1 . 2 ]" 1
89 1 40 ILE HA 1 41 ALA H 0.000 . 2.700 2.393 2.380 2.396 . 0 0 "[ . 1 . 2 ]" 1
90 1 41 ALA HA 1 42 LEU H 0.000 . 2.700 2.195 2.191 2.197 . 0 0 "[ . 1 . 2 ]" 1
91 1 42 LEU HA 1 43 SER H 0.000 . 2.700 2.304 2.285 2.319 . 0 0 "[ . 1 . 2 ]" 1
92 1 43 SER HA 1 44 SER H 0.000 . 3.200 2.366 2.344 2.386 . 0 0 "[ . 1 . 2 ]" 1
93 1 43 SER H 1 44 SER H 3.200 3.200 8.200 4.530 4.512 4.543 . 0 0 "[ . 1 . 2 ]" 1
94 1 44 SER H 1 45 VAL MG1 0.000 . 4.800 4.035 4.029 4.044 . 0 0 "[ . 1 . 2 ]" 1
95 1 44 SER H 1 45 VAL H 2.700 2.700 7.700 3.484 3.455 3.543 . 0 0 "[ . 1 . 2 ]" 1
96 1 44 SER HA 1 45 VAL H 0.000 . 2.700 2.324 2.302 2.340 . 0 0 "[ . 1 . 2 ]" 1
97 1 45 VAL H 1 46 ARG H 3.200 3.200 8.200 4.439 4.417 4.450 . 0 0 "[ . 1 . 2 ]" 1
98 1 45 VAL HA 1 46 ARG H 0.000 . 2.700 2.297 2.260 2.327 . 0 0 "[ . 1 . 2 ]" 1
99 1 46 ARG HA 1 47 SER H 0.000 . 2.700 2.332 2.317 2.341 . 0 0 "[ . 1 . 2 ]" 1
100 1 48 PHE HD2 1 49 GLY H 0.000 . 5.000 4.418 4.280 4.574 . 0 0 "[ . 1 . 2 ]" 1
101 1 47 SER HA 1 48 PHE H 0.000 . 2.700 2.261 2.225 2.277 . 0 0 "[ . 1 . 2 ]" 1
102 1 47 SER HB2 1 48 PHE H 0.000 . 5.000 3.253 3.151 3.555 . 0 0 "[ . 1 . 2 ]" 1
103 1 48 PHE H 1 49 GLY H 0.000 . 3.200 2.497 2.473 2.515 . 0 0 "[ . 1 . 2 ]" 1
104 1 48 PHE HA 1 49 GLY H 2.700 2.700 7.700 3.581 3.573 3.588 . 0 0 "[ . 1 . 2 ]" 1
105 1 49 GLY HA3 1 50 THR H 0.000 . 2.700 2.453 2.407 2.593 . 0 0 "[ . 1 . 2 ]" 1
106 1 50 THR H 1 51 GLU H 0.000 . 2.700 2.254 2.000 2.335 . 0 0 "[ . 1 . 2 ]" 1
107 1 50 THR HA 1 51 GLU H 2.700 2.700 7.700 3.262 3.225 3.467 . 0 0 "[ . 1 . 2 ]" 1
108 1 51 GLU H 1 52 ASP H 2.700 2.700 5.900 2.904 2.822 2.940 . 0 0 "[ . 1 . 2 ]" 1
109 1 51 GLU HA 1 52 ASP H 2.700 2.700 7.700 3.522 3.510 3.549 . 0 0 "[ . 1 . 2 ]" 1
110 1 52 ASP H 1 53 ARG H 2.700 2.700 5.900 2.883 2.712 2.934 . 0 0 "[ . 1 . 2 ]" 1
111 1 54 ASP HA 1 55 THR H 0.000 . 2.700 2.471 2.312 2.591 . 0 0 "[ . 1 . 2 ]" 1
112 1 55 THR H 1 56 GLN H 2.700 2.700 5.900 4.646 4.630 4.653 . 0 0 "[ . 1 . 2 ]" 1
113 1 55 THR HA 1 56 GLN H 0.000 . 2.700 2.434 2.404 2.450 . 0 0 "[ . 1 . 2 ]" 1
114 1 56 GLN H 1 57 PHE H 2.700 2.700 5.900 2.705 2.679 2.798 0.021 17 0 "[ . 1 . 2 ]" 1
115 1 56 GLN HB2 1 57 PHE HD1 0.000 . 4.000 4.039 4.011 4.136 0.136 23 0 "[ . 1 . 2 ]" 1
116 1 56 GLN HA 1 57 PHE H 2.700 2.700 7.700 3.350 3.284 3.374 . 0 0 "[ . 1 . 2 ]" 1
117 1 58 GLN HA 1 59 ILE H 0.000 . 2.700 2.231 2.197 2.258 . 0 0 "[ . 1 . 2 ]" 1
118 1 59 ILE HA 1 60 ALA H 0.000 . 2.700 2.243 2.228 2.268 . 0 0 "[ . 1 . 2 ]" 1
119 1 61 PRO HA 1 62 GLN H 0.000 . 2.700 2.296 2.232 2.363 . 0 0 "[ . 1 . 2 ]" 1
120 1 63 SER HA 1 64 GLN H 2.700 2.700 7.700 3.476 2.999 3.547 . 0 0 "[ . 1 . 2 ]" 1
121 1 64 GLN H 1 65 ILE H 3.200 3.200 8.200 4.671 4.346 4.703 . 0 0 "[ . 1 . 2 ]" 1
122 1 64 GLN HA 1 65 ILE H 0.000 . 2.700 2.294 2.214 2.390 . 0 0 "[ . 1 . 2 ]" 1
123 1 65 ILE H 1 66 TYR H 3.200 3.200 8.200 4.598 4.514 4.623 . 0 0 "[ . 1 . 2 ]" 1
124 1 65 ILE HA 1 66 TYR H 0.000 . 2.700 2.301 2.213 2.398 . 0 0 "[ . 1 . 2 ]" 1
125 1 66 TYR HA 1 67 ASP H 0.000 . 2.700 2.215 2.204 2.228 . 0 0 "[ . 1 . 2 ]" 1
126 1 67 ASP H 1 68 TYR H 2.700 2.700 7.700 2.917 2.897 2.928 . 0 0 "[ . 1 . 2 ]" 1
127 1 68 TYR H 1 69 ILE H 3.200 3.200 8.200 4.165 4.145 4.177 . 0 0 "[ . 1 . 2 ]" 1
128 1 68 TYR HA 1 69 ILE H 0.000 . 2.700 2.213 2.208 2.220 . 0 0 "[ . 1 . 2 ]" 1
129 1 69 ILE HA 1 70 LEU H 0.000 . 2.700 2.198 2.193 2.211 . 0 0 "[ . 1 . 2 ]" 1
130 1 69 ILE MG 1 70 LEU H 0.000 . 4.000 2.838 2.727 2.889 . 0 0 "[ . 1 . 2 ]" 1
131 1 71 PHE HD1 1 72 ARG H 0.000 . 4.000 3.349 3.275 3.513 . 0 0 "[ . 1 . 2 ]" 1
132 1 70 LEU HA 1 71 PHE H 0.000 . 2.700 2.253 2.248 2.257 . 0 0 "[ . 1 . 2 ]" 1
133 1 70 LEU MD1 1 71 PHE H 0.000 . 4.700 2.643 2.587 2.907 . 0 0 "[ . 1 . 2 ]" 1
134 1 71 PHE HA 1 72 ARG H 0.000 . 2.700 2.211 2.205 2.215 . 0 0 "[ . 1 . 2 ]" 1
135 1 72 ARG HA 1 73 GLY H 0.000 . 2.700 2.305 2.290 2.343 . 0 0 "[ . 1 . 2 ]" 1
136 1 74 SER H 1 75 ASP H 0.000 . 3.200 2.692 2.563 2.716 . 0 0 "[ . 1 . 2 ]" 1
137 1 74 SER HA 1 75 ASP H 3.200 3.200 8.200 3.575 3.563 3.590 . 0 0 "[ . 1 . 2 ]" 1
138 1 75 ASP H 1 76 ILE H 0.000 . 2.700 2.459 2.431 2.490 . 0 0 "[ . 1 . 2 ]" 1
139 1 76 ILE MG 1 77 LYS HA 0.000 . 4.800 3.998 3.961 4.017 . 0 0 "[ . 1 . 2 ]" 1
140 1 75 ASP HA 1 76 ILE H 2.700 2.700 7.700 3.549 3.526 3.557 . 0 0 "[ . 1 . 2 ]" 1
141 1 76 ILE HA 1 77 LYS H 0.000 . 2.700 2.267 2.241 2.286 . 0 0 "[ . 1 . 2 ]" 1
142 1 77 LYS H 1 78 ASP H 0.000 . 2.700 2.189 2.172 2.224 . 0 0 "[ . 1 . 2 ]" 1
143 1 77 LYS HA 1 78 ASP H 2.700 2.700 7.700 3.518 3.477 3.542 . 0 0 "[ . 1 . 2 ]" 1
144 1 78 ASP HA 1 79 ILE H 0.000 . 2.700 2.184 2.173 2.212 . 0 0 "[ . 1 . 2 ]" 1
145 1 78 ASP H 1 79 ILE H 3.200 3.200 8.200 4.268 4.222 4.357 . 0 0 "[ . 1 . 2 ]" 1
146 1 79 ILE H 1 80 ARG H 3.200 3.200 8.200 4.416 4.375 4.443 . 0 0 "[ . 1 . 2 ]" 1
147 1 79 ILE HA 1 80 ARG H 0.000 . 2.700 2.264 2.248 2.292 . 0 0 "[ . 1 . 2 ]" 1
148 1 80 ARG H 1 81 VAL H 3.200 3.200 8.200 4.310 4.233 4.388 . 0 0 "[ . 1 . 2 ]" 1
149 1 80 ARG HA 1 81 VAL H 0.000 . 2.700 2.233 2.206 2.282 . 0 0 "[ . 1 . 2 ]" 1
150 1 81 VAL HA 1 82 VAL H 0.000 . 2.700 2.295 2.280 2.303 . 0 0 "[ . 1 . 2 ]" 1
151 1 20 SER H 1 24 ILE H 3.200 3.200 8.200 3.272 3.200 3.342 0.000 11 0 "[ . 1 . 2 ]" 1
152 1 20 SER QB 1 22 ALA H 0.000 . 4.800 2.787 2.733 2.822 . 0 0 "[ . 1 . 2 ]" 1
153 1 19 ILE MG 1 23 ASP H 0.000 . 4.800 3.983 3.859 4.022 . 0 0 "[ . 1 . 2 ]" 1
154 1 20 SER H 1 23 ASP H 3.200 3.200 8.200 4.849 4.775 4.902 . 0 0 "[ . 1 . 2 ]" 1
155 1 21 LYS HA 1 23 ASP H 2.700 2.700 4.000 3.446 3.353 3.481 . 0 0 "[ . 1 . 2 ]" 1
156 1 20 SER QB 1 24 ILE H 3.200 3.200 8.200 3.084 3.040 3.150 0.160 13 0 "[ . 1 . 2 ]" 1
157 1 24 ILE HB 1 26 TYR HD2 0.000 . 4.000 3.507 3.223 3.599 . 0 0 "[ . 1 . 2 ]" 1
158 1 24 ILE MG 1 26 TYR HD2 0.000 . 4.000 3.255 3.162 3.338 . 0 0 "[ . 1 . 2 ]" 1
159 1 22 ALA MB 1 26 TYR HE2 0.000 . 4.800 4.066 4.033 4.087 . 0 0 "[ . 1 . 2 ]" 1
160 1 24 ILE HB 1 26 TYR HE2 0.000 . 3.500 2.009 1.991 2.029 . 0 0 "[ . 1 . 2 ]" 1
161 1 24 ILE MD 1 26 TYR HE2 0.000 . 4.000 2.689 2.247 2.842 . 0 0 "[ . 1 . 2 ]" 1
162 1 24 ILE MG 1 26 TYR HE2 0.000 . 3.500 2.482 2.399 2.690 . 0 0 "[ . 1 . 2 ]" 1
163 1 37 GLU QB 1 39 THR H 0.000 . 4.000 3.107 3.047 3.309 . 0 0 "[ . 1 . 2 ]" 1
164 1 55 THR HA 1 57 PHE H 0.000 . 4.000 4.042 3.957 4.119 0.119 10 0 "[ . 1 . 2 ]" 1
165 1 55 THR MG 1 57 PHE H 0.000 . 4.800 2.426 2.025 4.071 . 0 0 "[ . 1 . 2 ]" 1
166 1 62 GLN HA 1 64 GLN H 0.000 . 4.000 3.724 3.440 3.921 . 0 0 "[ . 1 . 2 ]" 1
167 1 66 TYR HD2 1 69 ILE MD 0.000 . 4.000 2.685 2.439 3.108 . 0 0 "[ . 1 . 2 ]" 1
168 1 66 TYR HE2 1 69 ILE MD 0.000 . 4.800 3.988 3.848 4.007 . 0 0 "[ . 1 . 2 ]" 1
169 1 66 TYR HB3 1 68 TYR H 0.000 . 5.000 3.236 3.048 3.406 . 0 0 "[ . 1 . 2 ]" 1
170 1 69 ILE MG 1 71 PHE HE2 0.000 . 4.000 2.763 2.424 3.184 . 0 0 "[ . 1 . 2 ]" 1
171 1 69 ILE MG 1 71 PHE HD2 0.000 . 4.800 3.361 3.133 3.736 . 0 0 "[ . 1 . 2 ]" 1
172 1 69 ILE MD 1 71 PHE HE2 0.000 . 5.800 3.105 2.896 3.355 . 0 0 "[ . 1 . 2 ]" 1
173 1 74 SER H 1 76 ILE MD 4.000 4.000 9.000 6.182 5.941 6.830 . 0 0 "[ . 1 . 2 ]" 1
174 1 72 ARG HB3 1 75 ASP H 0.000 . 4.000 3.708 3.601 3.791 . 0 0 "[ . 1 . 2 ]" 1
175 1 72 ARG HB2 1 75 ASP H 0.000 . 4.000 2.992 2.724 3.123 . 0 0 "[ . 1 . 2 ]" 1
176 1 73 GLY HA3 1 75 ASP H 3.200 3.200 8.200 4.361 4.276 4.524 . 0 0 "[ . 1 . 2 ]" 1
177 1 73 GLY HA2 1 75 ASP H 3.200 3.200 8.200 4.934 4.854 5.055 . 0 0 "[ . 1 . 2 ]" 1
178 1 76 ILE MG 1 78 ASP H 0.000 . 3.500 2.420 2.049 2.577 . 0 0 "[ . 1 . 2 ]" 1
179 1 13 GLY H 1 30 LEU HB3 0.000 . 5.000 2.754 2.261 3.390 . 0 0 "[ . 1 . 2 ]" 1
180 1 14 SER H 1 30 LEU HB3 0.000 . 3.200 3.150 2.995 3.213 0.013 22 0 "[ . 1 . 2 ]" 1
181 1 14 SER H 1 30 LEU H 0.000 . 4.000 4.016 4.001 4.033 0.033 15 0 "[ . 1 . 2 ]" 1
182 1 16 ILE HA 1 81 VAL HA 0.000 . 2.700 2.307 2.154 2.388 . 0 0 "[ . 1 . 2 ]" 1
183 1 16 ILE H 1 28 GLY H 0.000 . 3.500 3.220 3.157 3.294 . 0 0 "[ . 1 . 2 ]" 1
184 1 16 ILE H 1 29 ARG HA 0.000 . 4.000 3.552 3.508 3.597 . 0 0 "[ . 1 . 2 ]" 1
185 1 17 SER HA 1 27 GLU HA 0.000 . 2.700 2.606 2.576 2.651 . 0 0 "[ . 1 . 2 ]" 1
186 1 17 SER H 1 80 ARG QB 0.000 . 4.800 4.065 3.950 4.164 . 0 0 "[ . 1 . 2 ]" 1
187 1 17 SER H 1 80 ARG H 3.200 3.200 8.200 3.490 3.455 3.530 . 0 0 "[ . 1 . 2 ]" 1
188 1 17 SER H 1 81 VAL HA 0.000 . 3.500 3.346 3.278 3.430 . 0 0 "[ . 1 . 2 ]" 1
189 1 18 LEU HA 1 27 GLU QG 3.200 3.200 8.200 6.449 5.619 6.848 . 0 0 "[ . 1 . 2 ]" 1
190 1 18 LEU HA 1 79 ILE HA 0.000 . 2.700 2.503 2.459 2.538 . 0 0 "[ . 1 . 2 ]" 1
191 1 18 LEU H 1 26 TYR H 0.000 . 3.500 3.360 3.288 3.423 . 0 0 "[ . 1 . 2 ]" 1
192 1 18 LEU H 1 27 GLU HA 2.700 2.700 4.000 3.316 3.276 3.373 . 0 0 "[ . 1 . 2 ]" 1
193 1 19 ILE HA 1 25 ARG HA 0.000 . 2.700 2.760 2.738 2.776 0.076 21 0 "[ . 1 . 2 ]" 1
194 1 19 ILE MG 1 25 ARG HA 2.700 2.700 7.700 3.814 3.704 3.868 . 0 0 "[ . 1 . 2 ]" 1
195 1 19 ILE H 1 76 ILE MG 0.000 . 4.000 3.110 2.898 3.236 . 0 0 "[ . 1 . 2 ]" 1
196 1 19 ILE H 1 78 ASP H 0.000 . 3.500 3.547 3.527 3.557 0.057 19 0 "[ . 1 . 2 ]" 1
197 1 19 ILE H 1 79 ILE HA 0.000 . 4.000 3.404 3.346 3.536 . 0 0 "[ . 1 . 2 ]" 1
198 1 21 LYS H 1 75 ASP HA 2.700 2.700 4.500 4.524 4.506 4.542 0.042 23 0 "[ . 1 . 2 ]" 1
199 1 21 LYS H 1 76 ILE HA 2.700 2.700 4.500 2.627 2.608 2.637 0.092 21 0 "[ . 1 . 2 ]" 1
200 1 21 LYS H 1 77 LYS H 3.200 3.200 5.000 3.860 3.786 3.937 . 0 0 "[ . 1 . 2 ]" 1
201 1 24 ILE HA 1 50 THR HA 0.000 . 3.500 3.314 2.493 3.509 0.009 8 0 "[ . 1 . 2 ]" 1
202 1 24 ILE MG 1 50 THR HA 0.000 . 4.000 3.206 2.945 3.364 . 0 0 "[ . 1 . 2 ]" 1
203 1 19 ILE MG 1 24 ILE H 3.200 3.200 8.200 3.774 3.645 3.841 . 0 0 "[ . 1 . 2 ]" 1
204 1 24 ILE H 1 50 THR MG 0.000 . 5.800 4.876 4.516 4.927 . 0 0 "[ . 1 . 2 ]" 1
205 1 26 TYR HA 1 47 SER HA 0.000 . 2.700 2.364 2.319 2.467 . 0 0 "[ . 1 . 2 ]" 1
206 1 26 TYR HD1 1 45 VAL MG1 0.000 . 4.800 4.008 3.902 4.023 . 0 0 "[ . 1 . 2 ]" 1
207 1 26 TYR HD1 1 45 VAL MG2 0.000 . 4.000 3.183 3.012 3.223 . 0 0 "[ . 1 . 2 ]" 1
208 1 26 TYR HD1 1 47 SER HB3 0.000 . 5.000 2.539 2.402 2.717 . 0 0 "[ . 1 . 2 ]" 1
209 1 26 TYR HD1 1 47 SER HB2 0.000 . 4.000 3.685 3.617 3.777 . 0 0 "[ . 1 . 2 ]" 1
210 1 20 SER HB2 1 26 TYR HD2 0.000 . 5.000 3.317 3.190 3.507 . 0 0 "[ . 1 . 2 ]" 1
211 1 26 TYR HE1 1 47 SER HB3 0.000 . 4.000 2.353 2.223 2.670 . 0 0 "[ . 1 . 2 ]" 1
212 1 26 TYR HE1 1 47 SER HB2 0.000 . 3.200 3.212 3.186 3.222 0.022 23 0 "[ . 1 . 2 ]" 1
213 1 26 TYR HE1 1 69 ILE MG 0.000 . 5.800 4.858 4.843 4.865 . 0 0 "[ . 1 . 2 ]" 1
214 1 20 SER HB3 1 26 TYR HE2 2.700 2.700 7.700 3.435 3.251 3.689 . 0 0 "[ . 1 . 2 ]" 1
215 1 20 SER HB2 1 26 TYR HE2 0.000 . 2.700 2.359 2.227 2.583 . 0 0 "[ . 1 . 2 ]" 1
216 1 18 LEU QB 1 26 TYR H 0.000 . 4.700 3.428 3.360 3.558 . 0 0 "[ . 1 . 2 ]" 1
217 1 19 ILE HA 1 26 TYR H 0.000 . 4.000 3.427 3.327 3.478 . 0 0 "[ . 1 . 2 ]" 1
218 1 19 ILE HG13 1 26 TYR H 0.000 . 5.000 4.967 4.859 5.005 0.005 12 0 "[ . 1 . 2 ]" 1
219 1 27 GLU H 1 45 VAL MG1 0.000 . 5.800 4.907 4.886 4.928 . 0 0 "[ . 1 . 2 ]" 1
220 1 27 GLU H 1 45 VAL MG2 0.000 . 4.800 2.549 2.519 2.577 . 0 0 "[ . 1 . 2 ]" 1
221 1 27 GLU H 1 46 ARG H 0.000 . 3.500 2.916 2.834 3.011 . 0 0 "[ . 1 . 2 ]" 1
222 1 17 SER HA 1 28 GLY H 0.000 . 4.000 4.018 4.007 4.039 0.039 20 0 "[ . 1 . 2 ]" 1
223 1 18 LEU HB2 1 28 GLY H 0.000 . 5.000 5.030 5.019 5.040 0.040 20 0 "[ . 1 . 2 ]" 1
224 1 28 GLY H 1 42 LEU MD1 0.000 . 4.700 3.887 3.713 3.922 . 0 0 "[ . 1 . 2 ]" 1
225 1 15 LYS HA 1 29 ARG HA 0.000 . 2.700 2.698 2.633 2.713 0.013 3 0 "[ . 1 . 2 ]" 1
226 1 29 ARG H 1 43 SER H 0.000 . 3.500 3.595 3.589 3.604 0.104 6 0 "[ . 1 . 2 ]" 1
227 1 15 LYS HA 1 30 LEU H 0.000 . 4.000 3.755 3.669 3.838 . 0 0 "[ . 1 . 2 ]" 1
228 1 16 ILE MD 1 30 LEU H 0.000 . 4.800 3.386 3.325 3.449 . 0 0 "[ . 1 . 2 ]" 1
229 1 31 TYR HD2 1 41 ALA MB 0.000 . 3.500 2.934 2.928 2.940 . 0 0 "[ . 1 . 2 ]" 1
230 1 31 TYR HD2 1 68 TYR HD2 0.000 . 4.000 4.022 4.017 4.032 0.032 6 0 "[ . 1 . 2 ]" 1
231 1 31 TYR HD2 1 68 TYR HE2 0.000 . 4.000 2.156 2.135 2.181 . 0 0 "[ . 1 . 2 ]" 1
232 1 31 TYR HE2 1 41 ALA MB 0.000 . 5.800 4.716 4.678 4.777 . 0 0 "[ . 1 . 2 ]" 1
233 1 31 TYR HE2 1 68 TYR HE2 0.000 . 3.200 2.167 2.139 2.193 . 0 0 "[ . 1 . 2 ]" 1
234 1 31 TYR H 1 42 LEU HA 0.000 . 4.000 2.394 2.358 2.475 . 0 0 "[ . 1 . 2 ]" 1
235 1 32 THR H 1 41 ALA MB 0.000 . 4.000 3.267 3.195 3.308 . 0 0 "[ . 1 . 2 ]" 1
236 1 32 THR H 1 41 ALA H 0.000 . 3.500 3.371 3.305 3.405 . 0 0 "[ . 1 . 2 ]" 1
237 1 34 ASP H 1 39 THR H 0.000 . 3.500 3.599 3.590 3.606 0.106 11 0 "[ . 1 . 2 ]" 1
238 1 39 THR MG 1 73 GLY H 0.000 . 4.000 3.343 3.337 3.348 . 0 0 "[ . 1 . 2 ]" 1
239 1 40 ILE H 1 70 LEU MD1 0.000 . 4.700 3.919 3.914 3.926 . 0 0 "[ . 1 . 2 ]" 1
240 1 40 ILE H 1 71 PHE H 0.000 . 3.500 3.504 3.481 3.512 0.012 24 0 "[ . 1 . 2 ]" 1
241 1 40 ILE H 1 72 ARG HA 0.000 . 3.500 3.504 3.396 3.519 0.019 3 0 "[ . 1 . 2 ]" 1
242 1 40 ILE H 1 73 GLY H 3.200 3.200 8.200 4.620 4.562 4.727 . 0 0 "[ . 1 . 2 ]" 1
243 1 41 ALA HA 1 70 LEU HA 0.000 . 2.700 2.465 2.415 2.531 . 0 0 "[ . 1 . 2 ]" 1
244 1 33 VAL HA 1 41 ALA H 0.000 . 3.500 3.333 3.307 3.390 . 0 0 "[ . 1 . 2 ]" 1
245 1 42 LEU H 1 69 ILE HB 0.000 . 4.000 4.015 3.999 4.024 0.024 8 0 "[ . 1 . 2 ]" 1
246 1 42 LEU H 1 69 ILE H 0.000 . 3.500 3.435 3.378 3.474 . 0 0 "[ . 1 . 2 ]" 1
247 1 42 LEU H 1 70 LEU HA 0.000 . 4.000 3.702 3.674 3.730 . 0 0 "[ . 1 . 2 ]" 1
248 1 29 ARG HB2 1 43 SER H 0.000 . 4.000 3.422 3.374 3.594 . 0 0 "[ . 1 . 2 ]" 1
249 1 31 TYR QB 1 43 SER H 0.000 . 4.000 2.710 2.570 2.815 . 0 0 "[ . 1 . 2 ]" 1
250 1 44 SER H 1 67 ASP HA 0.000 . 4.000 2.991 2.871 3.116 . 0 0 "[ . 1 . 2 ]" 1
251 1 26 TYR HB3 1 45 VAL MG2 0.000 . 4.000 2.601 2.506 2.664 . 0 0 "[ . 1 . 2 ]" 1
252 1 45 VAL H 1 65 ILE MG 0.000 . 4.000 2.917 2.579 3.346 . 0 0 "[ . 1 . 2 ]" 1
253 1 45 VAL H 1 66 TYR HB2 0.000 . 4.000 3.355 3.078 3.557 . 0 0 "[ . 1 . 2 ]" 1
254 1 45 VAL H 1 66 TYR H 0.000 . 3.500 3.349 3.205 3.512 0.012 6 0 "[ . 1 . 2 ]" 1
255 1 28 GLY HA3 1 46 ARG H 0.000 . 4.000 3.920 3.853 3.974 . 0 0 "[ . 1 . 2 ]" 1
256 1 46 ARG H 1 65 ILE MD 0.000 . 5.800 4.598 4.352 4.855 . 0 0 "[ . 1 . 2 ]" 1
257 1 25 ARG HB3 1 48 PHE HD2 0.000 . 4.000 2.571 2.049 3.561 . 0 0 "[ . 1 . 2 ]" 1
258 1 26 TYR HA 1 48 PHE HD2 0.000 . 4.000 3.651 3.332 3.823 . 0 0 "[ . 1 . 2 ]" 1
259 1 27 GLU H 1 48 PHE HD2 0.000 . 5.000 4.504 4.106 4.851 . 0 0 "[ . 1 . 2 ]" 1
260 1 26 TYR HA 1 48 PHE HE2 0.000 . 5.000 4.377 4.136 4.862 . 0 0 "[ . 1 . 2 ]" 1
261 1 24 ILE MG 1 49 GLY H 0.000 . 4.000 3.334 3.228 3.391 . 0 0 "[ . 1 . 2 ]" 1
262 1 50 THR H 1 59 ILE HB 0.000 . 5.000 5.037 5.009 5.057 0.057 23 0 "[ . 1 . 2 ]" 1
263 1 50 THR H 1 59 ILE MG 0.000 . 5.700 4.321 3.756 4.751 . 0 0 "[ . 1 . 2 ]" 1
264 1 44 SER HA 1 65 ILE MG 0.000 . 4.000 2.852 2.564 3.338 . 0 0 "[ . 1 . 2 ]" 1
265 1 46 ARG HA 1 66 TYR H 0.000 . 3.500 3.520 3.471 3.556 0.056 9 0 "[ . 1 . 2 ]" 1
266 1 41 ALA MB 1 68 TYR HD1 0.000 . 4.800 4.036 4.032 4.042 . 0 0 "[ . 1 . 2 ]" 1
267 1 41 ALA MB 1 68 TYR HE1 0.000 . 3.500 2.265 2.221 2.300 . 0 0 "[ . 1 . 2 ]" 1
268 1 43 SER HA 1 69 ILE H 0.000 . 3.500 3.579 3.575 3.585 0.085 23 0 "[ . 1 . 2 ]" 1
269 1 45 VAL MG1 1 69 ILE H 0.000 . 4.000 3.305 3.184 3.345 . 0 0 "[ . 1 . 2 ]" 1
270 1 71 PHE HD1 1 76 ILE MD 0.000 . 3.500 2.372 2.259 2.775 . 0 0 "[ . 1 . 2 ]" 1
271 1 71 PHE HD1 1 76 ILE H 4.000 4.000 9.000 5.199 4.804 5.446 . 0 0 "[ . 1 . 2 ]" 1
272 1 42 LEU H 1 71 PHE HD2 4.000 4.000 9.000 3.965 3.939 3.979 0.061 23 0 "[ . 1 . 2 ]" 1
273 1 71 PHE HE1 1 76 ILE MD 0.000 . 3.500 3.024 2.989 3.045 . 0 0 "[ . 1 . 2 ]" 1
274 1 41 ALA HA 1 71 PHE H 0.000 . 4.000 3.089 3.059 3.128 . 0 0 "[ . 1 . 2 ]" 1
275 1 26 TYR HB3 1 71 PHE HZ 0.000 . 5.000 4.225 3.482 4.678 . 0 0 "[ . 1 . 2 ]" 1
276 1 26 TYR HB2 1 71 PHE HZ 0.000 . 5.000 4.498 3.606 5.002 0.002 14 0 "[ . 1 . 2 ]" 1
277 1 26 TYR HE1 1 71 PHE HZ 0.000 . 5.000 4.059 3.831 4.320 . 0 0 "[ . 1 . 2 ]" 1
278 1 26 TYR HE2 1 71 PHE HZ 0.000 . 5.000 4.734 4.498 5.004 0.004 20 0 "[ . 1 . 2 ]" 1
279 1 39 THR HA 1 73 GLY H 0.000 . 4.000 3.001 2.932 3.121 . 0 0 "[ . 1 . 2 ]" 1
280 1 20 SER HA 1 77 LYS H 2.700 2.700 7.700 2.999 2.877 3.084 . 0 0 "[ . 1 . 2 ]" 1
281 1 20 SER HA 1 78 ASP H 0.000 . 5.000 4.502 4.445 4.567 . 0 0 "[ . 1 . 2 ]" 1
282 1 16 ILE MG 1 80 ARG H 0.000 . 5.800 2.878 2.766 2.984 . 0 0 "[ . 1 . 2 ]" 1
283 1 17 SER HB3 1 80 ARG H 0.000 . 5.000 3.779 3.693 3.873 . 0 0 "[ . 1 . 2 ]" 1
284 1 18 LEU HA 1 80 ARG H 0.000 . 4.000 3.676 3.592 3.735 . 0 0 "[ . 1 . 2 ]" 1
285 1 16 ILE HA 1 82 VAL H 3.000 3.000 3.500 2.974 2.944 2.988 0.056 17 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 29
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 46.851
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0407
_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 14 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 ILE 0.867 0.047 24 0 "[ . 1 . 2 ]"
1 20 SER 1.086 0.057 20 0 "[ . 1 . 2 ]"
1 24 ILE 1.086 0.057 20 0 "[ . 1 . 2 ]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 66 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 69 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 71 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 72 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 73 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 76 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 78 ASP 0.867 0.047 24 0 "[ . 1 . 2 ]"
1 80 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 82 VAL 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 16 ILE H 1 28 GLY O 2.200 . 2.600 2.234 2.180 2.282 . 0 0 "[ . 1 . 2 ]" 2
2 1 17 SER H 1 80 ARG O 2.200 . 2.600 2.112 2.075 2.146 . 0 0 "[ . 1 . 2 ]" 2
3 1 18 LEU H 1 26 TYR O 2.200 . 2.600 1.965 1.930 2.000 . 0 0 "[ . 1 . 2 ]" 2
4 1 19 ILE H 1 78 ASP O 2.200 . 2.600 2.039 1.992 2.081 . 0 0 "[ . 1 . 2 ]" 2
5 1 20 SER H 1 24 ILE O 2.200 . 2.600 2.156 2.121 2.249 . 0 0 "[ . 1 . 2 ]" 2
6 1 20 SER O 1 24 ILE H 2.200 . 2.600 2.645 2.635 2.657 0.057 20 0 "[ . 1 . 2 ]" 2
7 1 18 LEU O 1 26 TYR H 2.200 . 2.600 1.992 1.955 2.035 . 0 0 "[ . 1 . 2 ]" 2
8 1 27 GLU H 1 46 ARG O 2.200 . 2.600 2.190 2.162 2.212 . 0 0 "[ . 1 . 2 ]" 2
9 1 16 ILE O 1 28 GLY H 2.200 . 2.600 2.405 2.370 2.447 . 0 0 "[ . 1 . 2 ]" 2
10 1 29 ARG H 1 44 SER O 2.200 . 2.600 2.504 2.482 2.545 . 0 0 "[ . 1 . 2 ]" 2
11 1 14 SER O 1 30 LEU H 2.200 . 2.600 2.179 2.137 2.221 . 0 0 "[ . 1 . 2 ]" 2
12 1 32 THR H 1 41 ALA O 2.200 . 2.600 2.329 2.309 2.366 . 0 0 "[ . 1 . 2 ]" 2
13 1 34 ASP H 1 39 THR O 2.200 . 2.600 2.036 2.025 2.066 . 0 0 "[ . 1 . 2 ]" 2
14 1 35 PRO O 1 38 CYS H 2.200 . 2.600 2.295 2.289 2.313 . 0 0 "[ . 1 . 2 ]" 2
15 1 34 ASP O 1 39 THR H 2.200 . 2.600 2.292 2.269 2.308 . 0 0 "[ . 1 . 2 ]" 2
16 1 40 ILE H 1 71 PHE O 2.200 . 2.600 2.160 2.139 2.181 . 0 0 "[ . 1 . 2 ]" 2
17 1 32 THR O 1 41 ALA H 2.200 . 2.600 2.124 2.105 2.155 . 0 0 "[ . 1 . 2 ]" 2
18 1 42 LEU H 1 69 ILE O 2.200 . 2.600 2.275 2.222 2.307 . 0 0 "[ . 1 . 2 ]" 2
19 1 45 VAL H 1 66 TYR O 2.200 . 2.600 2.242 2.198 2.277 . 0 0 "[ . 1 . 2 ]" 2
20 1 27 GLU O 1 46 ARG H 2.200 . 2.600 2.040 2.010 2.068 . 0 0 "[ . 1 . 2 ]" 2
21 1 25 ARG O 1 48 PHE H 2.200 . 2.600 2.285 2.193 2.378 . 0 0 "[ . 1 . 2 ]" 2
22 1 45 VAL O 1 66 TYR H 2.200 . 2.600 2.233 2.165 2.311 . 0 0 "[ . 1 . 2 ]" 2
23 1 42 LEU O 1 69 ILE H 2.200 . 2.600 2.162 2.143 2.174 . 0 0 "[ . 1 . 2 ]" 2
24 1 40 ILE O 1 71 PHE H 2.200 . 2.600 2.105 2.087 2.122 . 0 0 "[ . 1 . 2 ]" 2
25 1 38 CYS O 1 73 GLY H 2.200 . 2.600 2.285 2.246 2.315 . 0 0 "[ . 1 . 2 ]" 2
26 1 72 ARG O 1 76 ILE H 2.200 . 2.600 2.470 2.407 2.542 . 0 0 "[ . 1 . 2 ]" 2
27 1 19 ILE O 1 78 ASP H 2.200 . 2.600 2.636 2.628 2.647 0.047 24 0 "[ . 1 . 2 ]" 2
28 1 17 SER O 1 80 ARG H 2.200 . 2.600 2.194 2.137 2.225 . 0 0 "[ . 1 . 2 ]" 2
29 1 15 LYS O 1 82 VAL H 2.200 . 2.600 2.375 2.294 2.450 . 0 0 "[ . 1 . 2 ]" 2
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