NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651317 |
6kra   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6kra
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 255
_Distance_constraint_stats_list.Viol_count 286
_Distance_constraint_stats_list.Viol_total 1241.687
_Distance_constraint_stats_list.Viol_max 2.827
_Distance_constraint_stats_list.Viol_rms 0.2223
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0487
_Distance_constraint_stats_list.Viol_average_violations_only 0.4342
_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 2 ARG 9.880 1.272 6 8 "[* ***+**-1]"
1 3 THR 4.901 0.847 8 2 "[ . +-1]"
1 4 CYS 10.858 1.360 9 6 "[** -.** +1]"
1 5 ARG 9.826 0.902 5 5 "[** *+ *1]"
1 6 CYS 21.525 0.961 2 10 [-+********]
1 7 ARG 24.087 2.827 3 10 [**+**-****]
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 4.823 0.964 7 5 "[ * *-+ *1]"
1 11 CYS 4.195 0.964 7 5 "[ * *-+ *1]"
1 12 PHE 0.000 0.000 . 0 "[ . 1]"
1 13 ARG 0.021 0.021 1 0 "[ . 1]"
1 14 ARG 0.372 0.262 3 0 "[ . 1]"
1 15 GLU 4.022 0.765 7 2 "[ - . + 1]"
1 16 SER 1.653 0.282 3 0 "[ . 1]"
1 17 TYR 19.235 1.710 10 10 [*-*******+]
1 18 SER 18.529 1.710 10 10 [***-*****+]
1 19 GLY 0.328 0.162 9 0 "[ . 1]"
1 20 SER 0.000 0.000 . 0 "[ . 1]"
1 21 CYS 5.818 0.666 10 4 "[* . -* +]"
1 22 ASN 6.888 0.919 3 8 "[ *+*.*-***]"
1 23 ILE 12.288 0.975 8 9 "[*******+ -]"
1 24 ASN 5.524 1.520 5 5 "[ * *+ *-1]"
1 25 GLY 0.000 0.000 . 0 "[ . 1]"
1 26 ARG 1.709 0.347 5 0 "[ . 1]"
1 27 ILE 4.815 0.666 10 3 "[ . -* +]"
1 28 PHE 13.324 1.520 5 9 "[ ***+****-]"
1 29 SER 7.643 0.961 2 6 "[-+ ** * *1]"
1 30 LEU 11.299 0.767 6 2 "[ -.+ 1]"
1 31 CYS 24.900 2.827 3 10 [**+*****-*]
1 32 CYS 10.476 1.272 6 9 [*****+*-*1]
1 33 ARG 6.425 1.360 9 6 "[** -.** +1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ARG HA 1 3 THR H . . 3.560 3.520 3.438 3.567 0.007 5 0 "[ . 1]" 1
2 1 2 ARG QG 1 3 THR H . . 4.470 3.031 2.276 4.033 . 0 0 "[ . 1]" 1
3 1 2 ARG QG 1 3 THR HB . . 4.550 3.869 3.032 5.397 0.847 8 1 "[ . + 1]" 1
4 1 2 ARG QB 1 2 ARG HE . . 4.560 3.458 2.232 4.319 . 0 0 "[ . 1]" 1
5 1 2 ARG QB 1 32 CYS QB . . 5.520 6.303 5.609 6.792 1.272 6 8 "[* ***+*-*1]" 1
6 1 2 ARG QB 1 3 THR H . . 3.770 2.939 2.264 3.677 . 0 0 "[ . 1]" 1
7 1 2 ARG QB 1 3 THR HB . . 4.900 4.598 4.062 5.434 0.534 9 1 "[ . +1]" 1
8 1 3 THR H 1 32 CYS H . . 6.970 6.631 6.530 6.697 . 0 0 "[ . 1]" 1
9 1 3 THR H 1 32 CYS QB . . 4.920 4.789 4.598 4.965 0.045 5 0 "[ . 1]" 1
10 1 3 THR H 1 33 ARG H . . 4.560 3.217 2.745 3.496 . 0 0 "[ . 1]" 1
11 1 3 THR H 1 3 THR HB . . 3.830 2.811 2.727 2.960 . 0 0 "[ . 1]" 1
12 1 3 THR H 1 3 THR MG . . 4.530 3.923 3.872 3.970 . 0 0 "[ . 1]" 1
13 1 3 THR HA 1 4 CYS H . . 2.710 2.180 2.137 2.244 . 0 0 "[ . 1]" 1
14 1 3 THR HB 1 33 ARG H . . 5.840 3.585 2.965 4.079 . 0 0 "[ . 1]" 1
15 1 3 THR HB 1 5 ARG H . . 5.890 6.059 5.863 6.138 0.248 7 0 "[ . 1]" 1
16 1 3 THR MG 1 33 ARG H . . 5.780 4.418 4.101 4.665 . 0 0 "[ . 1]" 1
17 1 3 THR MG 1 5 ARG H . . 4.660 4.719 4.335 5.001 0.341 9 0 "[ . 1]" 1
18 1 4 CYS H 1 32 CYS HA . . 4.680 4.304 4.043 4.595 . 0 0 "[ . 1]" 1
19 1 4 CYS H 1 33 ARG QD . . 5.120 5.702 4.903 6.480 1.360 9 6 "[** -.** +1]" 1
20 1 4 CYS H 1 4 CYS HB3 . . 4.040 3.702 3.670 3.756 . 0 0 "[ . 1]" 1
21 1 4 CYS H 1 4 CYS HB2 . . 3.800 2.767 2.663 2.876 . 0 0 "[ . 1]" 1
22 1 4 CYS H 1 4 CYS QB . . 3.400 2.694 2.604 2.790 . 0 0 "[ . 1]" 1
23 1 4 CYS HA 1 32 CYS HA . . 3.380 1.796 1.555 2.238 . 0 0 "[ . 1]" 1
24 1 4 CYS HA 1 32 CYS HB2 . . 5.100 2.664 2.292 2.993 . 0 0 "[ . 1]" 1
25 1 4 CYS HA 1 32 CYS HB3 . . 5.430 3.912 3.822 4.045 . 0 0 "[ . 1]" 1
26 1 4 CYS HA 1 32 CYS QB . . 4.450 2.620 2.274 2.918 . 0 0 "[ . 1]" 1
27 1 4 CYS HA 1 33 ARG H . . 4.650 3.409 3.089 3.915 . 0 0 "[ . 1]" 1
28 1 4 CYS HB3 1 30 LEU HG . . 4.290 4.428 3.874 5.057 0.767 6 2 "[ -.+ 1]" 1
29 1 4 CYS HB3 1 32 CYS HA . . 4.790 3.496 3.151 3.854 . 0 0 "[ . 1]" 1
30 1 4 CYS HB2 1 30 LEU HG . . 5.330 5.422 4.911 5.772 0.442 2 0 "[ . 1]" 1
31 1 4 CYS HB2 1 32 CYS HA . . 4.790 4.589 4.280 4.974 0.184 10 0 "[ . 1]" 1
32 1 4 CYS QB 1 30 LEU QD . . 3.270 2.621 1.952 3.074 . 0 0 "[ . 1]" 1
33 1 4 CYS QB 1 32 CYS HA . . 4.210 3.393 3.074 3.731 . 0 0 "[ . 1]" 1
34 1 5 ARG H 1 30 LEU HG . . 4.770 4.563 3.841 4.887 0.117 2 0 "[ . 1]" 1
35 1 5 ARG H 1 5 ARG HG2 . . 3.750 3.196 2.707 3.460 . 0 0 "[ . 1]" 1
36 1 5 ARG H 1 5 ARG HG3 . . 3.750 3.230 3.052 3.514 . 0 0 "[ . 1]" 1
37 1 5 ARG H 1 5 ARG QB . . 3.580 3.299 3.207 3.349 . 0 0 "[ . 1]" 1
38 1 5 ARG H 1 5 ARG QG . . 4.850 2.842 2.563 2.937 . 0 0 "[ . 1]" 1
39 1 5 ARG HA 1 5 ARG QD . . 4.700 4.507 4.449 4.579 . 0 0 "[ . 1]" 1
40 1 5 ARG HB2 1 5 ARG HE . . 5.100 2.555 1.694 3.294 . 0 0 "[ . 1]" 1
41 1 5 ARG HB3 1 5 ARG HE . . 5.100 3.863 2.965 4.448 . 0 0 "[ . 1]" 1
42 1 5 ARG HE 1 6 CYS H . . 4.580 3.953 3.467 4.590 0.010 4 0 "[ . 1]" 1
43 1 5 ARG HE 1 6 CYS QB . . 4.300 4.700 4.143 5.202 0.902 5 5 "[-* *+ *1]" 1
44 1 5 ARG QB 1 5 ARG HE . . 4.480 2.517 1.685 3.211 . 0 0 "[ . 1]" 1
45 1 5 ARG QB 1 5 ARG QG . . 2.350 2.071 2.053 2.086 . 0 0 "[ . 1]" 1
46 1 6 CYS H 1 21 CYS HA . . 7.150 6.825 6.764 6.902 . 0 0 "[ . 1]" 1
47 1 6 CYS H 1 6 CYS QB . . 3.570 2.730 2.652 2.785 . 0 0 "[ . 1]" 1
48 1 6 CYS HA 1 28 PHE HA . . 5.840 5.342 5.046 5.586 . 0 0 "[ . 1]" 1
49 1 6 CYS HA 1 29 SER H . . 4.020 4.562 4.135 4.981 0.961 2 6 "[-+ ** * *1]" 1
50 1 5 ARG HE 1 6 CYS HA . . 4.960 4.912 4.204 5.663 0.703 1 2 "[+ - 1]" 1
51 1 6 CYS QB 1 21 CYS HB3 . . 4.500 3.117 2.412 3.430 . 0 0 "[ . 1]" 1
52 1 6 CYS QB 1 22 ASN H . . 4.830 5.519 5.243 5.749 0.919 3 8 "[ *+*.*-***]" 1
53 1 6 CYS QB 1 29 SER H . . 4.920 4.338 3.677 4.633 . 0 0 "[ . 1]" 1
54 1 7 ARG HE 1 11 CYS HA . . 7.110 3.963 2.609 5.301 . 0 0 "[ . 1]" 1
55 1 7 ARG HE 1 31 CYS H . . 4.610 6.892 6.445 7.437 2.827 3 10 [**+**-****] 1
56 1 7 ARG HB2 1 7 ARG HE . . 4.480 2.638 1.969 3.464 . 0 0 "[ . 1]" 1
57 1 7 ARG HB3 1 7 ARG HE . . 3.990 3.146 2.007 3.976 . 0 0 "[ . 1]" 1
58 1 7 ARG HA 1 28 PHE H . . 6.500 6.604 6.518 6.723 0.223 1 0 "[ . 1]" 1
59 1 7 ARG HA 1 28 PHE QE . . 5.480 4.847 3.848 5.708 0.228 1 0 "[ . 1]" 1
60 1 7 ARG QD 1 31 CYS QB . . 3.760 2.901 2.343 3.463 . 0 0 "[ . 1]" 1
61 1 7 ARG QG 1 31 CYS QB . . 4.780 3.123 2.661 4.386 . 0 0 "[ . 1]" 1
62 1 9 GLY H 1 10 ARG H . . 4.720 4.433 4.188 4.624 . 0 0 "[ . 1]" 1
63 1 9 GLY H 1 28 PHE HA . . 5.680 3.744 2.915 4.644 . 0 0 "[ . 1]" 1
64 1 9 GLY HA2 1 10 ARG H . . 3.540 3.125 2.803 3.436 . 0 0 "[ . 1]" 1
65 1 9 GLY HA3 1 10 ARG H . . 3.540 2.204 2.114 2.371 . 0 0 "[ . 1]" 1
66 1 9 GLY QA 1 10 ARG H . . 2.980 2.154 2.087 2.250 . 0 0 "[ . 1]" 1
67 1 10 ARG H 1 10 ARG HG2 . . 3.630 2.721 2.052 3.478 . 0 0 "[ . 1]" 1
68 1 10 ARG H 1 10 ARG HG3 . . 3.630 2.902 1.875 4.064 0.434 5 0 "[ . 1]" 1
69 1 10 ARG H 1 10 ARG QB . . 3.550 2.743 2.342 2.959 . 0 0 "[ . 1]" 1
70 1 10 ARG H 1 10 ARG QD . . 4.910 3.839 3.248 4.227 . 0 0 "[ . 1]" 1
71 1 10 ARG HA 1 10 ARG QD . . 4.900 3.526 2.196 4.427 . 0 0 "[ . 1]" 1
72 1 10 ARG QB 1 10 ARG QD . . 3.310 2.311 2.099 2.858 . 0 0 "[ . 1]" 1
73 1 10 ARG QD 1 11 CYS QB . . 5.190 5.372 4.388 6.154 0.964 7 5 "[ * *-+ *1]" 1
74 1 11 CYS H 1 11 CYS QB . . 3.320 2.548 2.445 2.851 . 0 0 "[ . 1]" 1
75 1 11 CYS HA 1 31 CYS QB . . 4.820 4.218 3.117 4.552 . 0 0 "[ . 1]" 1
76 1 12 PHE H 1 12 PHE HB2 . . 3.740 2.471 2.404 2.553 . 0 0 "[ . 1]" 1
77 1 12 PHE H 1 12 PHE HB3 . . 3.740 3.231 2.579 3.659 . 0 0 "[ . 1]" 1
78 1 13 ARG H 1 13 ARG HB2 . . 3.800 2.669 2.268 3.629 . 0 0 "[ . 1]" 1
79 1 13 ARG H 1 13 ARG HB3 . . 3.800 3.004 2.440 3.630 . 0 0 "[ . 1]" 1
80 1 13 ARG H 1 13 ARG HG2 . . 4.520 3.529 1.999 4.541 0.021 1 0 "[ . 1]" 1
81 1 13 ARG H 1 13 ARG HG3 . . 4.520 3.668 2.251 4.469 . 0 0 "[ . 1]" 1
82 1 13 ARG H 1 13 ARG QB . . 3.270 2.357 2.188 2.648 . 0 0 "[ . 1]" 1
83 1 13 ARG H 1 15 GLU H . . 5.000 4.160 4.042 4.292 . 0 0 "[ . 1]" 1
84 1 13 ARG HA 1 14 ARG H . . 3.560 3.394 3.228 3.496 . 0 0 "[ . 1]" 1
85 1 13 ARG HA 1 15 GLU H . . 5.540 3.660 3.371 4.008 . 0 0 "[ . 1]" 1
86 1 13 ARG HB2 1 14 ARG H . . 4.560 3.812 3.024 4.293 . 0 0 "[ . 1]" 1
87 1 13 ARG HB3 1 14 ARG H . . 4.560 3.702 2.947 4.403 . 0 0 "[ . 1]" 1
88 1 13 ARG QB 1 14 ARG H . . 3.920 3.226 2.875 3.866 . 0 0 "[ . 1]" 1
89 1 14 ARG H 1 14 ARG HB2 . . 3.980 2.612 2.347 3.572 . 0 0 "[ . 1]" 1
90 1 14 ARG H 1 14 ARG HB3 . . 3.980 3.454 2.449 3.716 . 0 0 "[ . 1]" 1
91 1 14 ARG H 1 14 ARG QB . . 3.470 2.460 2.260 2.760 . 0 0 "[ . 1]" 1
92 1 14 ARG H 1 14 ARG QD . . 4.380 3.881 1.972 4.642 0.262 3 0 "[ . 1]" 1
93 1 14 ARG H 1 15 GLU H . . 4.030 2.394 2.182 2.749 . 0 0 "[ . 1]" 1
94 1 14 ARG QB 1 14 ARG HE . . 4.770 3.081 2.027 4.118 . 0 0 "[ . 1]" 1
95 1 14 ARG QB 1 14 ARG QD . . 3.040 2.243 2.104 2.416 . 0 0 "[ . 1]" 1
96 1 15 GLU H 1 15 GLU HG2 . . 4.010 3.320 1.672 3.838 . 0 0 "[ . 1]" 1
97 1 15 GLU H 1 15 GLU HG3 . . 4.010 2.652 2.308 3.348 . 0 0 "[ . 1]" 1
98 1 15 GLU H 1 15 GLU QG . . 3.480 2.387 1.659 2.671 . 0 0 "[ . 1]" 1
99 1 15 GLU HA 1 16 SER H . . 3.370 2.172 2.121 2.276 . 0 0 "[ . 1]" 1
100 1 15 GLU HB2 1 16 SER H . . 4.570 3.988 2.945 4.366 . 0 0 "[ . 1]" 1
101 1 15 GLU HB3 1 16 SER H . . 4.570 3.463 2.828 4.158 . 0 0 "[ . 1]" 1
102 1 15 GLU HG2 1 16 SER H . . 5.030 4.559 4.203 5.153 0.123 3 0 "[ . 1]" 1
103 1 15 GLU HG3 1 16 SER H . . 5.030 5.023 4.216 5.234 0.204 2 0 "[ . 1]" 1
104 1 15 GLU QB 1 16 SER H . . 3.850 3.173 2.761 3.419 . 0 0 "[ . 1]" 1
105 1 15 GLU QG 1 16 SER H . . 4.200 4.200 3.975 4.482 0.282 3 0 "[ . 1]" 1
106 1 15 GLU QG 1 32 CYS QB . . 5.660 5.775 4.866 6.425 0.765 7 2 "[ - . + 1]" 1
107 1 16 SER H 1 16 SER QB . . 3.640 2.514 2.312 2.731 . 0 0 "[ . 1]" 1
108 1 17 TYR H 1 17 TYR HB2 . . 3.640 2.508 2.170 2.675 . 0 0 "[ . 1]" 1
109 1 17 TYR H 1 17 TYR HB3 . . 3.640 2.579 2.404 2.943 . 0 0 "[ . 1]" 1
110 1 17 TYR H 1 17 TYR QB . . 3.180 2.245 2.117 2.292 . 0 0 "[ . 1]" 1
111 1 17 TYR H 1 31 CYS QB . . 4.780 4.928 4.473 5.598 0.818 9 1 "[ . +1]" 1
112 1 17 TYR QD 1 19 GLY H . . 4.430 3.991 3.235 4.283 . 0 0 "[ . 1]" 1
113 1 17 TYR QD 1 19 GLY QA . . 4.940 3.739 3.155 4.187 . 0 0 "[ . 1]" 1
114 1 17 TYR QD 1 29 SER QB . . 3.400 3.031 2.261 4.116 0.716 2 1 "[ + . 1]" 1
115 1 17 TYR QE 1 18 SER QB . . 4.350 5.960 5.808 6.060 1.710 10 10 [***-*****+] 1
116 1 17 TYR QE 1 19 GLY H . . 4.350 4.299 4.064 4.512 0.162 9 0 "[ . 1]" 1
117 1 17 TYR QE 1 19 GLY QA . . 4.800 3.093 2.490 3.493 . 0 0 "[ . 1]" 1
118 1 17 TYR QE 1 29 SER QB . . 3.580 2.027 1.690 3.092 . 0 0 "[ . 1]" 1
119 1 18 SER H 1 18 SER QB . . 3.620 2.492 2.422 2.567 . 0 0 "[ . 1]" 1
120 1 18 SER H 1 19 GLY H . . 3.670 2.432 2.378 2.507 . 0 0 "[ . 1]" 1
121 1 18 SER H 1 30 LEU H . . 4.700 4.893 4.681 5.045 0.345 7 0 "[ . 1]" 1
122 1 18 SER H 1 30 LEU HG . . 5.600 4.357 3.072 5.946 0.346 7 0 "[ . 1]" 1
123 1 18 SER H 1 30 LEU QD . . 5.150 3.677 3.026 4.244 . 0 0 "[ . 1]" 1
124 1 18 SER H 1 31 CYS HA . . 4.680 2.559 2.210 2.926 . 0 0 "[ . 1]" 1
125 1 18 SER QB 1 30 LEU QD . . 4.040 1.988 1.541 2.308 . 0 0 "[ . 1]" 1
126 1 19 GLY H 1 30 LEU H . . 5.300 3.409 3.136 3.795 . 0 0 "[ . 1]" 1
127 1 19 GLY HA2 1 20 SER H . . 3.570 3.046 2.882 3.188 . 0 0 "[ . 1]" 1
128 1 19 GLY HA3 1 20 SER H . . 3.570 2.212 2.152 2.278 . 0 0 "[ . 1]" 1
129 1 19 GLY QA 1 20 SER H . . 3.070 2.159 2.119 2.197 . 0 0 "[ . 1]" 1
130 1 20 SER H 1 20 SER QB . . 3.460 2.988 2.469 3.273 . 0 0 "[ . 1]" 1
131 1 20 SER H 1 30 LEU QD . . 4.980 3.753 3.411 4.247 . 0 0 "[ . 1]" 1
132 1 20 SER HA 1 29 SER HA . . 4.880 2.609 2.181 3.590 . 0 0 "[ . 1]" 1
133 1 20 SER HA 1 30 LEU QD . . 4.950 4.327 4.122 4.730 . 0 0 "[ . 1]" 1
134 1 20 SER QB 1 22 ASN H . . 6.300 4.975 4.558 5.689 . 0 0 "[ . 1]" 1
135 1 21 CYS H 1 21 CYS HB2 . . 3.800 2.579 2.392 2.791 . 0 0 "[ . 1]" 1
136 1 21 CYS H 1 21 CYS HB3 . . 3.800 3.732 3.627 3.861 0.061 6 0 "[ . 1]" 1
137 1 21 CYS H 1 21 CYS QB . . 3.130 2.535 2.361 2.730 . 0 0 "[ . 1]" 1
138 1 21 CYS H 1 23 ILE H . . 6.610 5.888 5.572 6.499 . 0 0 "[ . 1]" 1
139 1 21 CYS H 1 29 SER HA . . 4.500 3.585 3.283 3.834 . 0 0 "[ . 1]" 1
140 1 21 CYS H 1 29 SER QB . . 5.220 5.343 5.046 5.677 0.457 3 0 "[ . 1]" 1
141 1 21 CYS H 1 30 LEU QD . . 6.150 4.574 4.248 5.165 . 0 0 "[ . 1]" 1
142 1 21 CYS HA 1 22 ASN H . . 3.310 2.207 2.178 2.332 . 0 0 "[ . 1]" 1
143 1 21 CYS HA 1 23 ILE H . . 5.830 5.418 5.024 5.697 . 0 0 "[ . 1]" 1
144 1 21 CYS HA 1 27 ILE QG . . 4.950 4.832 4.057 5.318 0.368 8 0 "[ . 1]" 1
145 1 21 CYS HA 1 27 ILE MD . . 5.800 5.886 4.988 6.466 0.666 10 3 "[ . -* +]" 1
146 1 21 CYS HB2 1 23 ILE H . . 5.000 4.941 4.459 5.609 0.609 1 1 "[+ . 1]" 1
147 1 21 CYS HB3 1 23 ILE H . . 5.550 4.620 4.163 4.854 . 0 0 "[ . 1]" 1
148 1 21 CYS QB 1 22 ASN HA . . 4.500 4.229 3.948 4.394 . 0 0 "[ . 1]" 1
149 1 21 CYS QB 1 23 ILE H . . 4.770 4.234 3.825 4.514 . 0 0 "[ . 1]" 1
150 1 22 ASN H 1 22 ASN HB2 . . 4.040 2.911 2.607 3.807 . 0 0 "[ . 1]" 1
151 1 22 ASN H 1 22 ASN HB3 . . 4.040 2.667 2.501 3.189 . 0 0 "[ . 1]" 1
152 1 22 ASN H 1 22 ASN QB . . 3.320 2.463 2.311 3.035 . 0 0 "[ . 1]" 1
153 1 22 ASN H 1 23 ILE H . . 5.080 4.155 3.925 4.293 . 0 0 "[ . 1]" 1
154 1 22 ASN H 1 23 ILE QG . . 4.350 3.721 3.388 4.029 . 0 0 "[ . 1]" 1
155 1 22 ASN QD 1 25 GLY QA . . 5.270 3.503 2.784 5.063 . 0 0 "[ . 1]" 1
156 1 23 ILE H 1 23 ILE HB . . 3.910 2.679 2.560 2.793 . 0 0 "[ . 1]" 1
157 1 23 ILE H 1 23 ILE HG12 . . 4.420 3.908 3.707 4.014 . 0 0 "[ . 1]" 1
158 1 23 ILE H 1 23 ILE HG13 . . 4.420 2.764 2.495 2.949 . 0 0 "[ . 1]" 1
159 1 23 ILE H 1 23 ILE MD . . 5.110 4.004 3.800 4.195 . 0 0 "[ . 1]" 1
160 1 23 ILE H 1 23 ILE MG . . 4.150 3.869 3.816 3.918 . 0 0 "[ . 1]" 1
161 1 23 ILE H 1 24 ASN H . . 4.980 4.194 3.963 4.358 . 0 0 "[ . 1]" 1
162 1 23 ILE H 1 25 GLY H . . 5.210 4.069 3.775 4.566 . 0 0 "[ . 1]" 1
163 1 23 ILE H 1 26 ARG H . . 4.230 3.250 3.059 3.468 . 0 0 "[ . 1]" 1
164 1 23 ILE H 1 27 ILE HA . . 4.500 3.404 2.894 3.742 . 0 0 "[ . 1]" 1
165 1 23 ILE H 1 28 PHE QD . . 4.020 2.801 2.354 3.390 . 0 0 "[ . 1]" 1
166 1 23 ILE H 1 28 PHE QE . . 5.020 3.040 2.657 3.526 . 0 0 "[ . 1]" 1
167 1 23 ILE HA 1 23 ILE MD . . 4.420 3.857 3.833 3.904 . 0 0 "[ . 1]" 1
168 1 23 ILE HA 1 24 ASN H . . 3.110 2.149 2.117 2.208 . 0 0 "[ . 1]" 1
169 1 23 ILE HB 1 24 ASN H . . 4.890 4.270 4.015 4.433 . 0 0 "[ . 1]" 1
170 1 23 ILE HB 1 28 PHE HZ . . 3.770 3.910 3.618 4.225 0.455 4 0 "[ . 1]" 1
171 1 23 ILE HG12 1 28 PHE QE . . 4.690 4.656 4.266 4.910 0.220 9 0 "[ . 1]" 1
172 1 23 ILE HG13 1 28 PHE QE . . 4.690 3.765 3.097 4.035 . 0 0 "[ . 1]" 1
173 1 23 ILE MD 1 28 PHE HZ . . 5.050 4.700 3.827 5.431 0.381 8 0 "[ . 1]" 1
174 1 23 ILE MD 1 28 PHE QE . . 4.480 3.278 2.722 3.717 . 0 0 "[ . 1]" 1
175 1 23 ILE QG 1 24 ASN H . . 4.880 4.251 4.137 4.333 . 0 0 "[ . 1]" 1
176 1 23 ILE QG 1 28 PHE HZ . . 5.040 5.648 5.041 6.015 0.975 8 7 "[ ***.**+ -]" 1
177 1 23 ILE QG 1 28 PHE QE . . 4.030 3.611 3.027 3.832 . 0 0 "[ . 1]" 1
178 1 23 ILE MD 1 23 ILE MG . . 3.290 1.948 1.896 2.004 . 0 0 "[ . 1]" 1
179 1 23 ILE MG 1 24 ASN H . . 4.080 2.938 2.435 3.367 . 0 0 "[ . 1]" 1
180 1 23 ILE MG 1 24 ASN HD21 . . 4.810 4.041 2.597 4.888 0.078 3 0 "[ . 1]" 1
181 1 23 ILE MG 1 24 ASN HD22 . . 4.810 4.334 2.926 5.616 0.806 2 3 "[ + * - 1]" 1
182 1 23 ILE MG 1 24 ASN QB . . 4.660 2.653 2.394 2.972 . 0 0 "[ . 1]" 1
183 1 23 ILE MG 1 28 PHE HZ . . 4.470 4.322 3.903 4.741 0.271 4 0 "[ . 1]" 1
184 1 23 ILE MG 1 28 PHE QE . . 4.720 3.108 2.903 3.381 . 0 0 "[ . 1]" 1
185 1 24 ASN QB 1 26 ARG QG . . 4.380 3.878 2.693 4.727 0.347 5 0 "[ . 1]" 1
186 1 24 ASN QB 1 28 PHE HZ . . 4.620 4.561 3.312 6.140 1.520 5 3 "[ *+ -1]" 1
187 1 25 GLY H 1 26 ARG H . . 3.950 2.476 2.315 2.730 . 0 0 "[ . 1]" 1
188 1 26 ARG H 1 26 ARG HB2 . . 4.030 2.585 2.418 2.732 . 0 0 "[ . 1]" 1
189 1 26 ARG H 1 26 ARG HB3 . . 4.030 3.732 3.643 3.790 . 0 0 "[ . 1]" 1
190 1 26 ARG H 1 26 ARG HG2 . . 4.690 3.903 2.913 4.458 . 0 0 "[ . 1]" 1
191 1 26 ARG H 1 26 ARG HG3 . . 4.690 3.120 2.617 4.096 . 0 0 "[ . 1]" 1
192 1 26 ARG H 1 26 ARG QB . . 3.350 2.539 2.385 2.672 . 0 0 "[ . 1]" 1
193 1 26 ARG H 1 26 ARG QD . . 4.970 4.392 4.081 4.883 . 0 0 "[ . 1]" 1
194 1 26 ARG H 1 26 ARG QG . . 3.980 2.922 2.565 3.315 . 0 0 "[ . 1]" 1
195 1 26 ARG H 1 27 ILE H . . 5.060 4.396 4.259 4.485 . 0 0 "[ . 1]" 1
196 1 26 ARG H 1 27 ILE QG . . 6.500 6.584 6.488 6.651 0.151 2 0 "[ . 1]" 1
197 1 26 ARG HA 1 27 ILE H . . 3.060 2.189 2.137 2.322 . 0 0 "[ . 1]" 1
198 1 26 ARG HB2 1 27 ILE H . . 4.590 4.100 3.810 4.309 . 0 0 "[ . 1]" 1
199 1 26 ARG HB2 1 28 PHE HZ . . 4.450 3.002 2.571 3.674 . 0 0 "[ . 1]" 1
200 1 26 ARG HB3 1 27 ILE H . . 4.080 3.092 2.808 3.318 . 0 0 "[ . 1]" 1
201 1 26 ARG HB3 1 28 PHE HZ . . 4.650 3.744 3.153 4.439 . 0 0 "[ . 1]" 1
202 1 26 ARG QB 1 26 ARG HE . . 4.700 3.386 2.198 4.000 . 0 0 "[ . 1]" 1
203 1 26 ARG QB 1 27 ILE H . . 3.670 3.004 2.739 3.202 . 0 0 "[ . 1]" 1
204 1 26 ARG QB 1 28 PHE HZ . . 4.030 2.876 2.494 3.507 . 0 0 "[ . 1]" 1
205 1 26 ARG QB 1 28 PHE QE . . 4.450 2.643 2.056 3.457 . 0 0 "[ . 1]" 1
206 1 26 ARG QG 1 27 ILE H . . 4.330 4.061 3.830 4.613 0.283 8 0 "[ . 1]" 1
207 1 27 ILE H 1 27 ILE HB . . 3.450 2.869 2.720 2.954 . 0 0 "[ . 1]" 1
208 1 27 ILE H 1 27 ILE QG . . 4.610 4.000 3.971 4.036 . 0 0 "[ . 1]" 1
209 1 27 ILE H 1 27 ILE MD . . 4.530 4.520 4.453 4.574 0.044 5 0 "[ . 1]" 1
210 1 27 ILE H 1 27 ILE MG . . 4.410 1.962 1.894 2.065 . 0 0 "[ . 1]" 1
211 1 27 ILE QG 1 28 PHE H . . 4.950 2.959 2.626 3.269 . 0 0 "[ . 1]" 1
212 1 27 ILE QG 1 29 SER QB . . 6.350 4.862 3.992 5.939 . 0 0 "[ . 1]" 1
213 1 27 ILE QG 1 27 ILE MG . . 3.270 2.357 2.315 2.392 . 0 0 "[ . 1]" 1
214 1 27 ILE MD 1 27 ILE MG . . 2.960 1.927 1.902 1.983 . 0 0 "[ . 1]" 1
215 1 28 PHE H 1 28 PHE QD . . 5.000 2.592 1.998 3.111 . 0 0 "[ . 1]" 1
216 1 28 PHE H 1 28 PHE QE . . 4.860 4.510 4.271 4.907 0.047 7 0 "[ . 1]" 1
217 1 28 PHE HA 1 28 PHE QD . . 3.580 2.893 2.650 3.213 . 0 0 "[ . 1]" 1
218 1 28 PHE HA 1 28 PHE QE . . 4.830 4.716 4.644 4.796 . 0 0 "[ . 1]" 1
219 1 29 SER H 1 29 SER QB . . 3.550 2.609 2.440 2.855 . 0 0 "[ . 1]" 1
220 1 29 SER HA 1 30 LEU H . . 3.240 2.158 2.124 2.186 . 0 0 "[ . 1]" 1
221 1 29 SER QB 1 30 LEU H . . 3.880 3.314 3.119 3.472 . 0 0 "[ . 1]" 1
222 1 30 LEU H 1 30 LEU HG . . 4.940 4.391 4.323 4.440 . 0 0 "[ . 1]" 1
223 1 30 LEU H 1 30 LEU MD1 . . 4.100 4.232 4.172 4.303 0.203 7 0 "[ . 1]" 1
224 1 30 LEU H 1 30 LEU MD2 . . 4.420 4.259 4.240 4.286 . 0 0 "[ . 1]" 1
225 1 30 LEU H 1 30 LEU QD . . 3.740 3.782 3.751 3.813 0.073 7 0 "[ . 1]" 1
226 1 6 CYS H 1 30 LEU H . . 5.850 6.097 5.812 6.334 0.484 1 0 "[ . 1]" 1
227 1 30 LEU HA 1 31 CYS H . . 2.720 2.154 2.130 2.177 . 0 0 "[ . 1]" 1
228 1 20 SER HA 1 30 LEU HB2 . . 4.880 3.286 2.784 4.027 . 0 0 "[ . 1]" 1
229 1 30 LEU QD 1 31 CYS H . . 3.370 2.793 2.558 2.958 . 0 0 "[ . 1]" 1
230 1 31 CYS H 1 31 CYS HB2 . . 3.680 2.678 2.576 2.895 . 0 0 "[ . 1]" 1
231 1 31 CYS H 1 31 CYS HB3 . . 3.900 3.780 3.731 3.825 . 0 0 "[ . 1]" 1
232 1 31 CYS H 1 31 CYS QB . . 3.160 2.625 2.532 2.807 . 0 0 "[ . 1]" 1
233 1 19 GLY H 1 31 CYS HA . . 5.080 4.370 3.989 4.714 . 0 0 "[ . 1]" 1
234 1 31 CYS HA 1 32 CYS H . . 3.490 2.289 2.103 2.555 . 0 0 "[ . 1]" 1
235 1 31 CYS HB2 1 32 CYS H . . 4.850 3.865 3.423 4.235 . 0 0 "[ . 1]" 1
236 1 11 CYS HB3 1 31 CYS HB3 . . 4.850 2.944 2.083 3.399 . 0 0 "[ . 1]" 1
237 1 31 CYS HB3 1 32 CYS H . . 4.850 2.871 2.391 3.350 . 0 0 "[ . 1]" 1
238 1 31 CYS QB 1 32 CYS H . . 4.230 2.792 2.347 3.230 . 0 0 "[ . 1]" 1
239 1 32 CYS H 1 32 CYS QB . . 3.700 2.536 2.309 2.776 . 0 0 "[ . 1]" 1
240 1 32 CYS H 1 33 ARG H . . 4.600 4.173 4.044 4.392 . 0 0 "[ . 1]" 1
241 1 32 CYS HA 1 33 ARG H . . 3.230 2.146 2.096 2.228 . 0 0 "[ . 1]" 1
242 1 32 CYS HB2 1 33 ARG H . . 4.490 4.363 4.114 4.531 0.041 5 0 "[ . 1]" 1
243 1 4 CYS HB3 1 32 CYS HB2 . . 4.500 2.190 1.893 2.643 . 0 0 "[ . 1]" 1
244 1 32 CYS HB3 1 33 ARG H . . 4.490 4.212 3.949 4.349 . 0 0 "[ . 1]" 1
245 1 32 CYS QB 1 33 ARG H . . 3.950 3.815 3.586 3.945 . 0 0 "[ . 1]" 1
246 1 33 ARG H 1 33 ARG HB2 . . 4.010 3.208 2.323 3.873 . 0 0 "[ . 1]" 1
247 1 33 ARG H 1 33 ARG HB3 . . 4.010 3.219 2.782 3.694 . 0 0 "[ . 1]" 1
248 1 33 ARG H 1 33 ARG HG2 . . 4.330 3.176 1.641 4.238 . 0 0 "[ . 1]" 1
249 1 33 ARG H 1 33 ARG HG3 . . 4.330 3.262 1.711 4.125 . 0 0 "[ . 1]" 1
250 1 33 ARG H 1 33 ARG QB . . 3.520 2.687 2.295 2.997 . 0 0 "[ . 1]" 1
251 1 33 ARG H 1 33 ARG QD . . 5.000 2.381 1.508 3.600 . 0 0 "[ . 1]" 1
252 1 33 ARG H 1 33 ARG QG . . 3.750 2.659 1.635 3.483 . 0 0 "[ . 1]" 1
253 1 33 ARG HB2 1 33 ARG HE . . 4.330 2.977 1.952 3.942 . 0 0 "[ . 1]" 1
254 1 33 ARG HB3 1 33 ARG HE . . 4.330 3.096 1.982 3.840 . 0 0 "[ . 1]" 1
255 1 33 ARG QB 1 33 ARG QD . . 3.240 2.544 2.230 2.840 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 36.826
_Distance_constraint_stats_list.Viol_max 0.520
_Distance_constraint_stats_list.Viol_rms 0.0896
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0307
_Distance_constraint_stats_list.Viol_average_violations_only 0.1674
_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 5 ARG 3.194 0.520 7 1 "[ . + 1]"
1 7 ARG 0.488 0.192 5 0 "[ . 1]"
1 19 GLY 0.000 0.000 . 0 "[ . 1]"
1 29 SER 0.488 0.192 5 0 "[ . 1]"
1 30 LEU 0.000 0.000 . 0 "[ . 1]"
1 31 CYS 3.194 0.520 7 1 "[ . + 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 ARG H 1 31 CYS O . . 2.000 2.039 1.814 2.520 0.520 7 1 "[ . + 1]" 2
2 1 5 ARG N 1 31 CYS O . . 3.000 2.999 2.780 3.455 0.455 7 0 "[ . 1]" 2
3 1 5 ARG O 1 31 CYS H . . 2.000 2.065 1.833 2.347 0.347 2 0 "[ . 1]" 2
4 1 5 ARG O 1 31 CYS N . . 3.000 2.973 2.768 3.234 0.234 2 0 "[ . 1]" 2
5 1 7 ARG H 1 29 SER O . . 2.000 1.758 1.694 1.831 . 0 0 "[ . 1]" 2
6 1 7 ARG N 1 29 SER O . . 3.000 2.719 2.657 2.777 . 0 0 "[ . 1]" 2
7 1 7 ARG O 1 29 SER H . . 2.000 1.961 1.711 2.192 0.192 5 0 "[ . 1]" 2
8 1 7 ARG O 1 29 SER N . . 3.000 2.692 2.632 2.813 . 0 0 "[ . 1]" 2
9 1 19 GLY H 1 30 LEU O . . 2.850 2.270 2.009 2.581 . 0 0 "[ . 1]" 2
10 1 19 GLY N 1 30 LEU O . . 3.850 3.228 2.975 3.529 . 0 0 "[ . 1]" 2
11 1 19 GLY O 1 30 LEU H . . 2.500 1.961 1.797 2.369 . 0 0 "[ . 1]" 2
12 1 19 GLY O 1 30 LEU N . . 3.500 2.819 2.728 3.184 . 0 0 "[ . 1]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 10:03:10 PM GMT (wattos1)