NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396432 |
1se7   |
6127 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1se7
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 171
_Distance_constraint_stats_list.Viol_count 1160
_Distance_constraint_stats_list.Viol_total 18506.285
_Distance_constraint_stats_list.Viol_max 4.426
_Distance_constraint_stats_list.Viol_rms 1.0821
_Distance_constraint_stats_list.Viol_average_all_restraints 2.2087
_Distance_constraint_stats_list.Viol_average_violations_only 2.2791
_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 12 GLU 20.291 3.321 3 7 [**+****]
1 15 ASP 43.889 3.321 3 7 [**+****]
1 16 LYS 180.504 3.979 3 7 [**+***-]
1 17 VAL 79.327 2.996 7 7 [*****-+]
1 19 VAL 46.003 3.897 3 7 [**+***-]
1 20 ASP 118.044 3.871 1 7 [+****-*]
1 21 LEU 120.407 3.662 7 7 [*****-+]
1 22 ALA 272.802 4.022 6 7 [*-***+*]
1 23 ALA 205.784 4.043 3 7 [**+**-*]
1 24 SER 60.934 3.483 3 7 [**+***-]
1 26 VAL 70.051 3.997 6 7 [**-**+*]
1 27 ALA 36.423 2.275 4 7 [***+-**]
1 28 TYR 253.193 3.913 4 7 [***+-**]
1 29 LYS 136.064 4.131 2 7 [*+**-**]
1 31 ARG 17.976 2.752 7 7 [-*****+]
1 32 LEU 328.476 4.426 5 7 [***-+**]
1 33 ASN 53.157 3.886 2 7 [*+****-]
1 34 ILE 249.580 4.161 1 7 [+-*****]
1 35 PRO 90.247 3.785 6 7 [*****+-]
1 36 VAL 126.308 3.792 3 7 [**+***-]
1 37 ILE 225.213 4.066 5 7 [**-*+**]
1 38 ALA 100.497 3.777 7 7 [****-*+]
1 39 GLU 24.661 3.690 6 7 [*****+-]
1 40 GLN 65.671 4.066 5 7 [**-*+**]
1 41 VAL 224.291 4.045 1 7 [+*-****]
1 42 ALA 96.084 3.478 4 7 [***+***]
1 43 ARG 40.061 3.404 5 7 [*-**+**]
1 44 GLU 50.180 4.045 1 7 [+*-****]
1 47 GLU 18.941 2.781 7 7 [*****-+]
1 49 LEU 15.518 2.762 1 7 [+****-*]
1 50 ARG 19.204 2.781 7 7 [*****-+]
1 51 THR 64.182 3.539 6 7 [**-**+*]
1 52 TYR 344.024 3.979 3 7 [**+***-]
1 53 PHE 306.614 4.022 6 7 [*-***+*]
1 54 MET 99.811 3.987 3 7 [*-+****]
1 55 GLU 76.704 3.940 5 7 [-***+**]
1 56 ARG 73.250 3.800 5 7 [-***+**]
1 57 LEU 16.715 2.402 7 7 [*****-+]
1 58 ARG 16.698 2.404 4 7 [*-*+***]
1 59 HIS 83.642 3.800 5 7 [*-**+**]
1 60 TYR 83.562 4.043 3 7 [*-+****]
1 61 ARG 11.314 2.196 6 7 [-****+*]
1 63 LEU 41.298 2.643 4 7 [***+***]
1 64 SER 100.367 4.129 3 7 [-*+****]
1 65 LEU 14.856 2.720 1 7 [+***-**]
1 66 GLN 23.416 2.720 1 7 [+***-**]
1 67 LEU 151.690 4.426 5 7 [***-+**]
1 68 PRO 97.479 4.269 1 7 [+****-*]
1 69 LYS 20.487 3.403 3 7 [*-+****]
1 70 GLY 47.297 3.670 4 7 [**-+***]
1 71 SER 36.294 3.670 4 7 [-**+***]
1 72 ASP 18.378 3.118 3 7 [**+*-**]
1 73 PRO 23.389 3.972 7 7 [*-****+]
1 74 ALA 23.389 3.972 7 7 [*-****+]
1 75 TYR 18.378 3.118 3 7 [**+*-**]
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 67 LEU HA 1 68 PRO QD 6.000 5.900 6.100 2.404 2.193 2.825 3.707 6 7 [****-+*] 1
2 1 67 LEU QD 1 68 PRO QD 6.000 5.900 6.100 2.258 1.631 3.118 4.269 1 7 [+****-*] 1
3 1 32 LEU QD 1 67 LEU QD 6.000 5.900 6.100 2.001 1.474 2.470 4.426 5 7 [***-+**] 1
4 1 26 VAL QG 1 41 VAL QG 6.000 5.900 6.100 2.129 1.903 2.392 3.997 6 7 [*-***+*] 1
5 1 32 LEU QD 1 64 SER HA 6.000 5.900 6.100 2.029 1.771 2.549 4.129 3 7 [**+**-*] 1
6 1 29 LYS HA 1 32 LEU QD 6.000 5.900 6.100 4.096 4.013 4.212 1.887 6 7 [***-*+*] 1
7 1 41 VAL QG 1 44 GLU QG 6.000 5.900 6.100 3.656 3.307 3.825 2.593 7 7 [***-**+] 1
8 1 22 ALA MB 1 41 VAL QG 6.000 5.900 6.100 2.283 2.040 2.698 3.860 6 7 [*****+-] 1
9 1 32 LEU QD 1 63 LEU QB 6.000 5.900 6.100 3.827 3.270 4.626 2.630 6 7 [***-*+*] 1
10 1 32 LEU QD 1 71 SER QB 6.000 5.900 6.100 3.879 3.502 4.063 2.398 6 7 [-****+*] 1
11 1 51 THR MG 1 55 GLU QG 6.000 5.900 6.100 2.665 2.497 3.037 3.403 4 7 [***+**-] 1
12 1 35 PRO QG 1 36 VAL QG 6.000 5.900 6.100 3.263 3.203 3.292 2.697 6 7 [**-**+*] 1
13 1 19 VAL HA 1 22 ALA MB 6.000 5.900 6.100 2.257 2.003 2.697 3.897 3 7 [**+**-*] 1
14 1 24 SER QB 1 27 ALA MB 6.000 5.900 6.100 5.754 5.473 6.061 0.427 5 0 "[ . ]" 1
15 1 20 ASP HA 1 23 ALA MB 6.000 5.900 6.100 3.444 3.044 3.647 2.856 6 7 [**-**+*] 1
16 1 22 ALA MB 1 23 ALA MB 6.000 5.900 6.100 3.580 3.550 3.620 2.350 6 7 [-****+*] 1
17 1 21 LEU QD 1 22 ALA MB 6.000 5.900 6.100 2.903 2.747 3.095 3.153 1 7 [+****-*] 1
18 1 34 ILE MG 1 35 PRO QD 6.000 5.900 6.100 2.742 2.115 3.330 3.785 6 7 [*****+-] 1
19 1 29 LYS HA 1 34 ILE MG 6.000 5.900 6.100 3.296 3.185 3.435 2.715 3 7 [**+*-**] 1
20 1 12 GLU HA 1 15 ASP QB 6.000 5.900 6.100 3.141 2.579 3.555 3.321 3 7 [**+**-*] 1
21 1 29 LYS HA 1 34 ILE MD 6.000 5.900 6.100 2.941 2.612 3.180 3.288 5 7 [**-*+**] 1
22 1 32 LEU QD 1 34 ILE MD 6.000 5.900 6.100 1.934 1.739 2.225 4.161 1 7 [+****-*] 1
23 1 15 ASP QB 1 16 LYS HA 6.000 5.900 6.100 3.803 3.745 3.863 2.155 3 7 [**+-***] 1
24 1 36 VAL HA 1 37 ILE MD 6.000 5.900 6.100 3.862 3.737 4.054 2.163 6 7 [**-**+*] 1
25 1 52 TYR HA 1 55 GLU QG 6.000 5.900 6.100 2.510 1.960 2.830 3.940 5 7 [*-**+**] 1
26 1 29 LYS HA 1 34 ILE HA 6.000 5.900 6.100 4.284 4.152 4.379 1.748 1 7 [+**-***] 1
27 1 21 LEU QD 1 22 ALA HA 6.000 5.900 6.100 2.514 2.309 3.331 3.591 2 7 [*+***-*] 1
28 1 28 TYR QD 1 67 LEU QD 6.000 5.900 6.100 3.646 3.507 3.740 2.393 2 7 [*+*-***] 1
29 1 28 TYR QE 1 67 LEU QD 6.000 5.900 6.100 2.484 2.219 2.661 3.681 2 7 [*+-****] 1
30 1 26 VAL QG 1 53 PHE QE 6.000 5.900 6.100 2.671 1.970 3.202 3.930 6 7 [*-***+*] 1
31 1 32 LEU QD 1 60 TYR QE 6.000 5.900 6.100 4.926 4.068 5.472 1.832 2 6 "[-+**** ]" 1
32 1 28 TYR QD 1 32 LEU QD 6.000 5.900 6.100 2.337 1.987 2.650 3.913 4 7 [***+*-*] 1
33 1 28 TYR QE 1 32 LEU QD 6.000 5.900 6.100 2.609 2.432 2.705 3.468 6 7 [*****+-] 1
34 1 21 LEU QD 1 22 ALA H 6.000 5.900 6.100 2.413 2.238 2.710 3.662 7 7 [*****-+] 1
35 1 36 VAL QG 1 37 ILE H 6.000 5.900 6.100 3.004 2.108 3.197 3.792 3 7 [**+**-*] 1
36 1 65 LEU QD 1 66 GLN H 6.000 5.900 6.100 3.778 3.180 4.355 2.720 1 7 [+***-**] 1
37 1 41 VAL QG 1 44 GLU H 6.000 5.900 6.100 4.463 4.339 4.632 1.561 1 7 [+*-****] 1
38 1 51 THR MG 1 52 TYR H 6.000 5.900 6.100 3.457 3.281 3.657 2.619 1 7 [+*-****] 1
39 1 70 GLY QA 1 71 SER H 6.000 5.900 6.100 2.736 2.230 2.887 3.670 4 7 [***+**-] 1
40 1 51 THR HB 1 52 TYR H 6.000 5.900 6.100 2.447 2.361 2.529 3.539 6 7 [*-***+*] 1
41 1 17 VAL HA 1 20 ASP H 6.000 5.900 6.100 3.041 2.904 3.215 2.996 7 7 [*****-+] 1
42 1 41 VAL H 1 42 ALA MB 6.000 5.900 6.100 3.966 3.863 4.190 2.037 6 7 [***-*+*] 1
43 1 42 ALA MB 1 53 PHE QE 6.000 5.900 6.100 6.063 5.970 6.185 0.085 4 0 "[ . ]" 1
44 1 27 ALA MB 1 28 TYR QD 6.000 5.900 6.100 4.038 3.813 4.125 2.087 7 7 [***-**+] 1
45 1 27 ALA MB 1 28 TYR QE 6.000 5.900 6.100 5.712 5.438 5.900 0.462 7 0 "[ . ]" 1
46 1 37 ILE MG 1 38 ALA H 6.000 5.900 6.100 2.692 2.595 2.799 3.305 3 7 [**+**-*] 1
47 1 37 ILE MG 1 40 GLN H 6.000 5.900 6.100 2.070 1.834 2.425 4.066 5 7 [**-*+**] 1
48 1 23 ALA MB 1 24 SER H 6.000 5.900 6.100 2.641 2.417 2.843 3.483 3 7 [**+*-**] 1
49 1 23 ALA MB 1 53 PHE QD 6.000 5.900 6.100 2.408 2.129 2.630 3.771 7 7 [**-***+] 1
50 1 23 ALA MB 1 53 PHE QE 6.000 5.900 6.100 3.067 2.471 3.388 3.429 2 7 [-+*****] 1
51 1 23 ALA MB 1 60 TYR QE 6.000 5.900 6.100 2.457 1.857 3.189 4.043 3 7 [**+-***] 1
52 1 22 ALA MB 1 53 PHE QD 6.000 5.900 6.100 2.200 1.878 2.380 4.022 6 7 [-****+*] 1
53 1 22 ALA MB 1 23 ALA H 6.000 5.900 6.100 2.313 2.137 2.441 3.763 6 7 [****-+*] 1
54 1 21 LEU H 1 22 ALA MB 6.000 5.900 6.100 4.043 3.974 4.099 1.926 3 7 [**+**-*] 1
55 1 22 ALA MB 1 53 PHE QE 6.000 5.900 6.100 3.124 2.278 3.433 3.622 6 7 [*****+-] 1
56 1 16 LYS QE 1 52 TYR QE 6.000 5.900 6.100 3.732 3.079 4.266 2.821 3 7 [*-+****] 1
57 1 35 PRO HA 1 36 VAL H 6.000 5.900 6.100 2.451 2.330 2.817 3.570 7 7 [*****-+] 1
58 1 68 PRO HA 1 69 LYS H 6.000 5.900 6.100 2.973 2.497 3.408 3.403 3 7 [*-+****] 1
59 1 34 ILE MD 1 60 TYR QE 6.000 5.900 6.100 5.769 5.285 6.091 0.615 2 1 "[ + . ]" 1
60 1 24 SER QB 1 60 TYR QE 6.000 5.900 6.100 3.226 2.428 3.998 3.472 7 7 [*-****+] 1
61 1 24 SER QB 1 28 TYR QD 6.000 5.900 6.100 3.972 3.331 4.182 2.569 4 7 [***+-**] 1
62 1 60 TYR HA 1 60 TYR QE 6.000 5.900 6.100 4.809 4.203 5.567 1.697 7 5 "[*- **+]" 1
63 1 36 VAL HA 1 37 ILE H 6.000 5.900 6.100 2.364 2.257 2.437 3.643 6 7 [-****+*] 1
64 1 16 LYS HA 1 52 TYR QE 6.000 5.900 6.100 3.927 3.290 4.142 2.610 3 7 [**+-***] 1
65 1 37 ILE MD 1 38 ALA H 6.000 5.900 6.100 3.806 3.701 3.895 2.199 1 7 [+****-*] 1
66 1 37 ILE MD 1 40 GLN QE 6.000 5.900 6.100 3.950 3.451 4.138 2.449 6 7 [**-**+*] 1
67 1 37 ILE MD 1 40 GLN H 6.000 5.900 6.100 5.057 4.947 5.356 0.953 1 7 [+*-****] 1
68 1 37 ILE HA 1 38 ALA H 6.000 5.900 6.100 2.146 2.123 2.164 3.777 7 7 [****-*+] 1
69 1 63 LEU HA 1 64 SER H 6.000 5.900 6.100 3.438 3.257 3.543 2.643 4 7 [***+*-*] 1
70 1 73 PRO QB 1 74 ALA H 6.000 5.900 6.100 2.559 1.928 3.094 3.972 7 7 [*-****+] 1
71 1 23 ALA HA 1 53 PHE QE 6.000 5.900 6.100 2.340 2.071 2.482 3.829 7 7 [*****-+] 1
72 1 28 TYR QE 1 64 SER HA 6.000 5.900 6.100 3.588 3.074 4.118 2.826 3 7 [*-+****] 1
73 1 28 TYR QE 1 64 SER QB 6.000 5.900 6.100 4.238 3.768 4.462 2.132 6 7 [-****+*] 1
74 1 28 TYR HA 1 28 TYR QE 6.000 5.900 6.100 4.080 3.995 4.222 1.905 5 7 [*-**+**] 1
75 1 24 SER QB 1 28 TYR QE 6.000 5.900 6.100 5.232 4.805 5.471 1.095 4 4 "[ **+. -]" 1
76 1 33 ASN H 1 34 ILE MD 6.000 5.900 6.100 2.383 2.014 3.311 3.886 2 7 [*+***-*] 1
77 1 28 TYR QE 1 34 ILE MD 6.000 5.900 6.100 3.632 3.250 3.935 2.650 2 7 [*+***-*] 1
78 1 34 ILE MD 1 35 PRO HA 6.000 5.900 6.100 6.099 6.064 6.135 0.035 3 0 "[ . ]" 1
79 1 34 ILE MD 1 35 PRO QD 6.000 5.900 6.100 4.069 3.551 4.331 2.349 6 7 [***-*+*] 1
80 1 33 ASN H 1 34 ILE MG 6.000 5.900 6.100 5.570 4.981 5.886 0.919 1 1 "[+ . ]" 1
81 1 29 LYS HA 1 34 ILE HB 6.000 5.900 6.100 1.830 1.769 1.870 4.131 2 7 [-+*****] 1
82 1 21 LEU QB 1 22 ALA H 6.000 5.900 6.100 3.440 2.979 3.548 2.921 6 7 [****-+*] 1
83 1 32 LEU QD 1 70 GLY QA 6.000 5.900 6.100 3.907 3.096 5.490 2.804 2 6 [*+-*.**] 1
84 1 53 PHE QD 1 54 MET H 6.000 5.900 6.100 2.621 2.343 2.854 3.557 1 7 [+****-*] 1
85 1 53 PHE QD 1 54 MET QG 6.000 5.900 6.100 2.571 1.913 4.604 3.987 3 7 [-*+****] 1
86 1 28 TYR QD 1 32 LEU HG 6.000 5.900 6.100 4.652 4.051 5.205 1.849 4 7 [***+*-*] 1
87 1 28 TYR H 1 28 TYR QE 6.000 5.900 6.100 5.627 5.434 5.758 0.466 7 0 "[ . ]" 1
88 1 23 ALA HA 1 41 VAL QG 6.000 5.900 6.100 4.189 3.841 4.459 2.059 2 7 [*+**-**] 1
89 1 41 VAL QG 1 42 ALA HA 6.000 5.900 6.100 3.002 2.931 3.050 2.969 1 7 [+-*****] 1
90 1 22 ALA MB 1 23 ALA HA 6.000 5.900 6.100 3.801 3.753 3.836 2.147 6 7 [*****+-] 1
91 1 22 ALA HA 1 53 PHE QE 6.000 5.900 6.100 4.875 4.043 5.225 1.857 6 7 [*-***+*] 1
92 1 12 GLU HA 1 15 ASP HA 6.000 5.900 6.100 5.829 5.353 6.047 0.547 3 1 "[ + . ]" 1
93 1 17 VAL QG 1 20 ASP H 6.000 5.900 6.100 4.008 3.827 4.220 2.073 5 7 [**-*+**] 1
94 1 17 VAL QG 1 52 TYR QE 6.000 5.900 6.100 3.846 3.569 4.037 2.331 1 7 [+-*****] 1
95 1 17 VAL QG 1 52 TYR QD 6.000 5.900 6.100 5.006 4.876 5.070 1.024 1 7 [+****-*] 1
96 1 52 TYR QD 1 53 PHE H 6.000 5.900 6.100 4.008 3.776 4.136 2.124 1 7 [+***-**] 1
97 1 15 ASP H 1 17 VAL QG 6.000 5.900 6.100 4.625 3.800 5.120 2.100 1 7 [+****-*] 1
98 1 19 VAL HA 1 52 TYR QD 6.000 5.900 6.100 5.693 5.525 5.958 0.375 4 0 "[ . ]" 1
99 1 19 VAL HA 1 53 PHE QD 6.000 5.900 6.100 3.896 3.626 4.162 2.274 3 7 [**+***-] 1
100 1 21 LEU QB 1 23 ALA H 6.000 5.900 6.100 5.261 5.197 5.329 0.703 7 7 [*****-+] 1
101 1 26 VAL QG 1 41 VAL H 6.000 5.900 6.100 4.675 4.537 4.799 1.363 6 7 [**-**+*] 1
102 1 26 VAL HA 1 41 VAL QG 6.000 5.900 6.100 4.118 3.867 4.309 2.033 7 7 [*-****+] 1
103 1 28 TYR HA 1 67 LEU QD 6.000 5.900 6.100 4.522 4.298 4.679 1.602 2 7 [*+*-***] 1
104 1 27 ALA MB 1 28 TYR HA 6.000 5.900 6.100 3.696 3.625 3.738 2.275 4 7 [**-+***] 1
105 1 28 TYR QD 1 64 SER HA 6.000 5.900 6.100 3.824 3.365 4.429 2.535 3 7 [**+*-**] 1
106 1 28 TYR QD 1 29 LYS HA 6.000 5.900 6.100 5.267 4.979 5.445 0.921 2 5 "[*+ *-* ]" 1
107 1 29 LYS HA 1 34 ILE H 6.000 5.900 6.100 2.500 2.218 2.730 3.682 5 7 [****+*-] 1
108 1 16 LYS QE 1 52 TYR QD 6.000 5.900 6.100 3.224 2.616 3.692 3.284 1 7 [+-*****] 1
109 1 16 LYS H 1 16 LYS QE 6.000 5.900 6.100 4.607 4.448 4.841 1.452 6 7 [*-***+*] 1
110 1 16 LYS HA 1 16 LYS QE 6.000 5.900 6.100 3.305 3.008 3.602 2.892 6 7 [****-+*] 1
111 1 52 TYR QD 1 55 GLU QG 6.000 5.900 6.100 3.595 3.182 3.821 2.718 5 7 [-***+**] 1
112 1 16 LYS HA 1 52 TYR QD 6.000 5.900 6.100 2.583 1.921 2.931 3.979 3 7 [**+-***] 1
113 1 16 LYS HA 1 17 VAL H 6.000 5.900 6.100 3.542 3.531 3.578 2.369 1 7 [+*-****] 1
114 1 16 LYS QD 1 52 TYR QE 6.000 5.900 6.100 4.598 4.370 4.785 1.530 1 7 [+-*****] 1
115 1 16 LYS QD 1 52 TYR QD 6.000 5.900 6.100 4.669 4.229 4.893 1.671 1 7 [+-*****] 1
116 1 16 LYS H 1 16 LYS QD 6.000 5.900 6.100 4.074 3.836 4.215 2.064 5 7 [***-+**] 1
117 1 32 LEU QD 1 66 GLN QE 6.000 5.900 6.100 4.677 4.383 4.863 1.517 4 7 [***+-**] 1
118 1 32 LEU QD 1 67 LEU H 6.000 5.900 6.100 3.850 3.346 4.518 2.554 4 7 [***+*-*] 1
119 1 32 LEU QD 1 70 GLY H 6.000 5.900 6.100 4.300 3.002 5.162 2.898 7 7 [**-***+] 1
120 1 32 LEU QD 1 34 ILE H 6.000 5.900 6.100 4.479 3.470 4.821 2.430 1 7 [+****-*] 1
121 1 32 LEU QD 1 63 LEU H 6.000 5.900 6.100 5.348 5.242 5.466 0.658 3 5 "[ *+-.**]" 1
122 1 32 LEU QD 1 63 LEU HA 6.000 5.900 6.100 5.087 4.924 5.176 0.976 2 7 [*+***-*] 1
123 1 32 LEU QD 1 34 ILE MG 6.000 5.900 6.100 4.687 4.555 4.839 1.345 3 7 [**+-***] 1
124 1 32 LEU QD 1 68 PRO QD 6.000 5.900 6.100 3.574 3.249 4.299 2.651 3 7 [**+**-*] 1
125 1 67 LEU H 1 68 PRO QD 6.000 5.900 6.100 4.366 4.306 4.414 1.594 5 7 [****+-*] 1
126 1 34 ILE MG 1 60 TYR QE 6.000 5.900 6.100 5.999 5.530 6.169 0.370 4 0 "[ . ]" 1
127 1 34 ILE MG 1 35 PRO HA 6.000 5.900 6.100 4.096 3.869 4.356 2.031 6 7 [*****+-] 1
128 1 33 ASN H 1 34 ILE HB 6.000 5.900 6.100 4.655 3.823 5.188 2.077 1 7 [+*****-] 1
129 1 36 VAL HA 1 37 ILE HB 6.000 5.900 6.100 4.869 4.772 4.943 1.128 3 7 [**+***-] 1
130 1 36 VAL HA 1 37 ILE QG 6.000 5.900 6.100 3.444 3.394 3.482 2.506 2 7 [*+**-**] 1
131 1 37 ILE HB 1 40 GLN H 6.000 5.900 6.100 3.141 2.706 3.358 3.194 7 7 [**-***+] 1
132 1 37 ILE HB 1 38 ALA H 6.000 5.900 6.100 4.123 4.067 4.170 1.833 7 7 [****-*+] 1
133 1 41 VAL HA 1 42 ALA H 6.000 5.900 6.100 3.403 3.386 3.416 2.514 4 7 [-**+***] 1
134 1 22 ALA MB 1 41 VAL HA 6.000 5.900 6.100 3.881 3.589 4.159 2.311 3 7 [**+***-] 1
135 1 41 VAL HA 1 44 GLU QG 6.000 5.900 6.100 2.412 1.855 2.902 4.045 1 7 [+**-***] 1
136 1 58 ARG HA 1 59 HIS H 6.000 5.900 6.100 3.515 3.496 3.541 2.404 4 7 [*-*+***] 1
137 1 52 TYR QB 1 53 PHE H 6.000 5.900 6.100 2.326 2.189 2.456 3.711 1 7 [+***-**] 1
138 1 49 LEU QB 1 52 TYR QD 6.000 5.900 6.100 3.683 3.138 4.522 2.762 1 7 [+****-*] 1
139 1 72 ASP QB 1 75 TYR H 6.000 5.900 6.100 3.275 2.782 3.660 3.118 3 7 [**+*-**] 1
140 1 52 TYR HA 1 52 TYR QE 6.000 5.900 6.100 4.304 4.249 4.374 1.651 4 7 [-**+***] 1
141 1 52 TYR H 1 52 TYR QE 6.000 5.900 6.100 6.160 6.113 6.180 0.080 1 0 "[ . ]" 1
142 1 20 ASP HA 1 21 LEU H 6.000 5.900 6.100 3.523 3.508 3.535 2.392 3 7 [**+*-**] 1
143 1 20 ASP HA 1 52 TYR QE 6.000 5.900 6.100 4.263 3.950 4.436 1.950 7 7 [*****-+] 1
144 1 20 ASP QB 1 52 TYR QE 6.000 5.900 6.100 2.195 2.029 2.400 3.871 1 7 [+**-***] 1
145 1 56 ARG HA 1 57 LEU H 6.000 5.900 6.100 3.512 3.498 3.547 2.402 7 7 [*****-+] 1
146 1 56 ARG HA 1 59 HIS H 6.000 5.900 6.100 3.393 3.210 3.540 2.690 4 7 [***+**-] 1
147 1 56 ARG HA 1 59 HIS QB 6.000 5.900 6.100 2.358 2.100 2.636 3.800 5 7 [*-**+**] 1
148 1 59 HIS QB 1 60 TYR H 6.000 5.900 6.100 2.385 2.302 2.610 3.598 3 7 [**+*-**] 1
149 1 53 PHE HA 1 54 MET H 6.000 5.900 6.100 3.532 3.488 3.575 2.412 3 7 [*-+****] 1
150 1 52 TYR QD 1 53 PHE HA 6.000 5.900 6.100 4.545 4.446 4.660 1.454 1 7 [+***-**] 1
151 1 50 ARG H 1 51 THR MG 6.000 5.900 6.100 5.867 5.830 5.934 0.070 5 0 "[ . ]" 1
152 1 55 GLU QG 1 56 ARG H 6.000 5.900 6.100 3.872 3.598 3.988 2.302 5 7 [-***+**] 1
153 1 53 PHE QE 1 54 MET QG 6.000 5.900 6.100 3.655 2.591 4.949 3.309 7 7 [*-****+] 1
154 1 16 LYS QG 1 52 TYR QD 6.000 5.900 6.100 4.056 3.410 4.584 2.490 3 7 [**+**-*] 1
155 1 16 LYS QG 1 52 TYR QE 6.000 5.900 6.100 4.793 4.290 4.953 1.610 3 7 [**+***-] 1
156 1 47 GLU HA 1 50 ARG H 6.000 5.900 6.100 3.194 3.119 3.278 2.781 7 7 [*****-+] 1
157 1 61 ARG H 1 61 ARG QD 6.000 5.900 6.100 4.284 3.704 4.621 2.196 6 7 [-****+*] 1
158 1 41 VAL QG 1 42 ALA H 6.000 5.900 6.100 2.481 2.422 2.548 3.478 4 7 [**-+***] 1
159 1 27 ALA H 1 28 TYR HA 6.000 5.900 6.100 5.127 5.073 5.172 0.827 6 7 [****-+*] 1
160 1 31 ARG H 1 32 LEU QD 6.000 5.900 6.100 3.332 3.148 3.498 2.752 7 7 [-*****+] 1
161 1 28 TYR HA 1 29 LYS H 6.000 5.900 6.100 3.547 3.491 3.592 2.409 2 7 [*+***-*] 1
162 1 32 LEU QD 1 33 ASN H 6.000 5.900 6.100 3.398 3.091 3.598 2.809 1 7 [+****-*] 1
163 1 38 ALA MB 1 39 GLU H 6.000 5.900 6.100 2.377 2.210 2.584 3.690 6 7 [*****+-] 1
164 1 43 ARG H 1 43 ARG QD 6.000 5.900 6.100 3.143 2.496 3.510 3.404 5 7 [*-**+**] 1
165 1 42 ALA MB 1 43 ARG H 6.000 5.900 6.100 2.934 2.719 3.102 3.181 3 7 [**+-***] 1
166 1 19 VAL H 1 52 TYR QE 6.000 5.900 6.100 5.190 4.567 5.659 1.333 3 5 "[* +** -]" 1
167 1 20 ASP H 1 52 TYR QE 6.000 5.900 6.100 3.963 3.613 4.255 2.287 3 7 [**+**-*] 1
168 1 53 PHE H 1 54 MET H 6.000 5.900 6.100 2.862 2.704 3.005 3.196 6 7 [*****+-] 1
169 1 53 PHE H 1 53 PHE QE 6.000 5.900 6.100 6.025 5.987 6.055 . 0 0 "[ . ]" 1
170 1 52 TYR QE 1 53 PHE H 6.000 5.900 6.100 5.834 5.557 5.974 0.343 1 0 "[ . ]" 1
171 1 32 LEU QD 1 64 SER H 6.000 5.900 6.100 3.945 3.783 4.124 2.117 3 7 [-*+****] 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 46
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 22.713
_Distance_constraint_stats_list.Viol_max 0.231
_Distance_constraint_stats_list.Viol_rms 0.0287
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0579
_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 16 LYS 0.001 0.001 6 0 "[ . ]"
1 17 VAL 0.000 0.000 . 0 "[ . ]"
1 18 ASN 0.089 0.061 5 0 "[ . ]"
1 19 VAL 0.165 0.070 6 0 "[ . ]"
1 20 ASP 0.118 0.042 1 0 "[ . ]"
1 21 LEU 0.000 0.000 . 0 "[ . ]"
1 22 ALA 0.297 0.083 2 0 "[ . ]"
1 23 ALA 0.316 0.070 6 0 "[ . ]"
1 24 SER 0.183 0.066 4 0 "[ . ]"
1 25 GLY 0.493 0.088 4 0 "[ . ]"
1 26 VAL 0.208 0.083 2 0 "[ . ]"
1 27 ALA 0.150 0.064 2 0 "[ . ]"
1 28 TYR 0.066 0.066 4 0 "[ . ]"
1 29 LYS 0.493 0.088 4 0 "[ . ]"
1 38 ALA 0.080 0.043 2 0 "[ . ]"
1 42 ALA 0.080 0.043 2 0 "[ . ]"
1 51 THR 0.000 0.000 . 0 "[ . ]"
1 52 TYR 0.000 0.000 . 0 "[ . ]"
1 53 PHE 0.000 0.000 . 0 "[ . ]"
1 54 MET 0.000 0.000 . 0 "[ . ]"
1 55 GLU 0.000 0.000 . 0 "[ . ]"
1 56 ARG 0.000 0.000 . 0 "[ . ]"
1 57 LEU 0.029 0.029 4 0 "[ . ]"
1 58 ARG 0.079 0.042 1 0 "[ . ]"
1 59 HIS 0.699 0.192 4 0 "[ . ]"
1 60 TYR 0.000 0.000 . 0 "[ . ]"
1 61 ARG 0.254 0.083 3 0 "[ . ]"
1 62 GLN 0.922 0.231 5 0 "[ . ]"
1 63 LEU 0.699 0.192 4 0 "[ . ]"
1 64 SER 0.000 0.000 . 0 "[ . ]"
1 65 LEU 0.225 0.083 3 0 "[ . ]"
1 66 GLN 0.842 0.231 5 0 "[ . ]"
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 LYS O 1 20 ASP H 2.000 . 2.500 2.321 1.999 2.501 0.001 6 0 "[ . ]" 2
2 1 16 LYS O 1 20 ASP N 3.000 2.300 3.500 3.045 2.790 3.294 . 0 0 "[ . ]" 2
3 1 17 VAL O 1 21 LEU H 2.000 . 2.500 1.933 1.781 2.184 . 0 0 "[ . ]" 2
4 1 17 VAL O 1 21 LEU N 3.000 2.300 3.500 2.852 2.728 3.064 . 0 0 "[ . ]" 2
5 1 18 ASN O 1 22 ALA H 2.000 . 2.500 2.402 2.268 2.561 0.061 5 0 "[ . ]" 2
6 1 18 ASN O 1 22 ALA N 3.000 2.300 3.500 3.194 3.008 3.377 . 0 0 "[ . ]" 2
7 1 19 VAL O 1 23 ALA H 2.000 . 2.500 2.412 2.172 2.570 0.070 6 0 "[ . ]" 2
8 1 19 VAL O 1 23 ALA N 3.000 2.300 3.500 3.352 3.102 3.531 0.031 6 0 "[ . ]" 2
9 1 20 ASP O 1 24 SER H 2.000 . 2.500 2.508 2.469 2.542 0.042 1 0 "[ . ]" 2
10 1 20 ASP O 1 24 SER N 3.000 2.300 3.500 3.360 3.290 3.421 . 0 0 "[ . ]" 2
11 1 21 LEU O 1 25 GLY H 2.000 . 2.500 2.022 1.878 2.427 . 0 0 "[ . ]" 2
12 1 21 LEU O 1 25 GLY N 3.000 2.300 3.500 2.968 2.848 3.340 . 0 0 "[ . ]" 2
13 1 22 ALA O 1 26 VAL H 2.000 . 2.500 2.412 2.123 2.583 0.083 2 0 "[ . ]" 2
14 1 22 ALA O 1 26 VAL N 3.000 2.300 3.500 3.361 3.082 3.535 0.035 2 0 "[ . ]" 2
15 1 23 ALA O 1 27 ALA H 2.000 . 2.500 2.417 2.187 2.564 0.064 2 0 "[ . ]" 2
16 1 23 ALA O 1 27 ALA N 3.000 2.300 3.500 3.366 3.135 3.516 0.016 6 0 "[ . ]" 2
17 1 24 SER O 1 28 TYR H 2.000 . 2.500 2.207 2.036 2.566 0.066 4 0 "[ . ]" 2
18 1 24 SER O 1 28 TYR N 3.000 2.300 3.500 2.795 2.587 3.097 . 0 0 "[ . ]" 2
19 1 25 GLY O 1 29 LYS H 2.000 . 2.500 2.570 2.556 2.588 0.088 4 0 "[ . ]" 2
20 1 25 GLY O 1 29 LYS N 3.000 2.300 3.500 3.364 3.207 3.413 . 0 0 "[ . ]" 2
21 1 38 ALA O 1 42 ALA H 2.000 . 2.500 2.353 1.955 2.543 0.043 2 0 "[ . ]" 2
22 1 38 ALA O 1 42 ALA N 3.000 2.300 3.500 3.121 2.733 3.353 . 0 0 "[ . ]" 2
23 1 51 THR O 1 55 GLU H 2.000 . 2.500 2.115 1.949 2.313 . 0 0 "[ . ]" 2
24 1 51 THR O 1 55 GLU N 3.000 2.300 3.500 3.029 2.888 3.220 . 0 0 "[ . ]" 2
25 1 52 TYR O 1 56 ARG H 2.000 . 2.500 1.976 1.924 2.027 . 0 0 "[ . ]" 2
26 1 52 TYR O 1 56 ARG N 3.000 2.300 3.500 2.930 2.876 2.976 . 0 0 "[ . ]" 2
27 1 53 PHE O 1 57 LEU H 2.000 . 2.500 1.991 1.895 2.070 . 0 0 "[ . ]" 2
28 1 53 PHE O 1 57 LEU N 3.000 2.300 3.500 2.801 2.717 2.889 . 0 0 "[ . ]" 2
29 1 54 MET O 1 58 ARG H 2.000 . 2.500 1.911 1.776 2.145 . 0 0 "[ . ]" 2
30 1 54 MET O 1 58 ARG N 3.000 2.300 3.500 2.862 2.745 3.084 . 0 0 "[ . ]" 2
31 1 55 GLU O 1 59 HIS H 2.000 . 2.500 2.309 2.201 2.480 . 0 0 "[ . ]" 2
32 1 55 GLU O 1 59 HIS N 3.000 2.300 3.500 3.210 3.158 3.330 . 0 0 "[ . ]" 2
33 1 56 ARG O 1 60 TYR H 2.000 . 2.500 1.764 1.713 1.844 . 0 0 "[ . ]" 2
34 1 56 ARG O 1 60 TYR N 3.000 2.300 3.500 2.702 2.597 2.816 . 0 0 "[ . ]" 2
35 1 57 LEU O 1 61 ARG H 2.000 . 2.500 2.203 1.814 2.529 0.029 4 0 "[ . ]" 2
36 1 57 LEU O 1 61 ARG N 3.000 2.300 3.500 3.037 2.699 3.277 . 0 0 "[ . ]" 2
37 1 58 ARG O 1 62 GLN H 2.000 . 2.500 2.383 1.975 2.542 0.042 1 0 "[ . ]" 2
38 1 58 ARG O 1 62 GLN N 3.000 2.300 3.500 3.197 2.862 3.437 . 0 0 "[ . ]" 2
39 1 59 HIS O 1 63 LEU H 2.000 . 2.500 2.501 2.201 2.692 0.192 4 0 "[ . ]" 2
40 1 59 HIS O 1 63 LEU N 3.000 2.300 3.500 3.374 3.108 3.567 0.067 4 0 "[ . ]" 2
41 1 60 TYR O 1 64 SER H 2.000 . 2.500 1.995 1.853 2.281 . 0 0 "[ . ]" 2
42 1 60 TYR O 1 64 SER N 3.000 2.300 3.500 2.738 2.547 3.123 . 0 0 "[ . ]" 2
43 1 61 ARG O 1 65 LEU H 2.000 . 2.500 2.516 2.417 2.583 0.083 3 0 "[ . ]" 2
44 1 61 ARG O 1 65 LEU N 3.000 2.300 3.500 3.277 3.153 3.419 . 0 0 "[ . ]" 2
45 1 62 GLN O 1 66 GLN H 2.000 . 2.500 2.534 2.107 2.731 0.231 5 0 "[ . ]" 2
46 1 62 GLN O 1 66 GLN N 3.000 2.300 3.500 3.405 3.047 3.557 0.057 1 0 "[ . ]" 2
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 12:08:39 AM GMT (wattos1)