NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487007 |
1amb   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1amb
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 116
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 0.655
_Distance_constraint_stats_list.Viol_max 0.217
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.0655
_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 1 ASP 0.000 0.000 . 0 "[ ]"
1 2 ALA 0.000 0.000 . 0 "[ ]"
1 3 GLU 0.000 0.000 . 0 "[ ]"
1 4 PHE 0.000 0.000 . 0 "[ ]"
1 5 ARG 0.200 0.200 1 0 "[ ]"
1 6 HIS 0.200 0.200 1 0 "[ ]"
1 7 ASP 0.000 0.000 . 0 "[ ]"
1 8 SER 0.000 0.000 . 0 "[ ]"
1 9 GLY 0.000 0.000 . 0 "[ ]"
1 10 TYR 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 VAL 0.000 0.000 . 0 "[ ]"
1 13 HIS 0.000 0.000 . 0 "[ ]"
1 14 HIS 0.043 0.043 1 0 "[ ]"
1 15 GLN 0.005 0.005 1 0 "[ ]"
1 16 LYS 0.028 0.023 1 0 "[ ]"
1 17 LEU 0.066 0.043 1 0 "[ ]"
1 18 VAL 0.000 0.000 . 0 "[ ]"
1 19 PHE 0.004 0.004 1 0 "[ ]"
1 20 PHE 0.072 0.037 1 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 GLU 0.072 0.072 1 0 "[ ]"
1 23 ASP 0.037 0.037 1 0 "[ ]"
1 24 VAL 0.271 0.217 1 0 "[ ]"
1 25 GLY 0.288 0.217 1 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 ASN 0.000 0.000 . 0 "[ ]"
1 28 LYS 0.019 0.019 1 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 2 ALA HA 1 4 PHE H 4.850 . 5.350 4.191 4.191 4.191 . 0 0 "[ ]" 1
2 1 2 ALA MB 1 4 PHE H 5.230 . 5.730 4.146 4.146 4.146 . 0 0 "[ ]" 1
3 1 2 ALA H 1 3 GLU H 4.050 . 4.550 2.975 2.975 2.975 . 0 0 "[ ]" 1
4 1 2 ALA H 1 4 PHE QB 6.370 . 6.870 4.407 4.407 4.407 . 0 0 "[ ]" 1
5 1 1 ASP QB 1 2 ALA H 3.810 . 4.310 2.144 2.144 2.144 . 0 0 "[ ]" 1
6 1 2 ALA H 1 3 GLU HA 5.630 . 6.130 5.519 5.519 5.519 . 0 0 "[ ]" 1
7 1 3 GLU HA 1 4 PHE H 3.260 . 3.760 3.517 3.517 3.517 . 0 0 "[ ]" 1
8 1 3 GLU HB3 1 4 PHE H 3.530 . 4.030 4.020 4.020 4.020 . 0 0 "[ ]" 1
9 1 3 GLU HB2 1 4 PHE H 3.740 . 4.240 3.831 3.831 3.831 . 0 0 "[ ]" 1
10 1 3 GLU H 1 4 PHE H 3.140 . 3.640 2.773 2.773 2.773 . 0 0 "[ ]" 1
11 1 2 ALA HA 1 3 GLU H 3.230 . 3.730 3.588 3.588 3.588 . 0 0 "[ ]" 1
12 1 4 PHE QB 1 5 ARG H 3.040 . 3.540 2.182 2.182 2.182 . 0 0 "[ ]" 1
13 1 4 PHE HA 1 5 ARG H 3.400 . 3.900 3.587 3.587 3.587 . 0 0 "[ ]" 1
14 1 5 ARG H 1 5 ARG HB2 3.500 . 4.000 2.719 2.719 2.719 . 0 0 "[ ]" 1
15 1 6 HIS H 1 7 ASP H 3.220 . 3.720 2.864 2.864 2.864 . 0 0 "[ ]" 1
16 1 5 ARG H 1 6 HIS H 3.320 . 3.820 2.606 2.606 2.606 . 0 0 "[ ]" 1
17 1 5 ARG HA 1 6 HIS H 2.620 . 3.120 3.320 3.320 3.320 0.200 1 0 "[ ]" 1
18 1 7 ASP QB 1 8 SER H 3.490 . 3.990 2.549 2.549 2.549 . 0 0 "[ ]" 1
19 1 8 SER HA 1 9 GLY QA 5.110 . 5.610 4.435 4.435 4.435 . 0 0 "[ ]" 1
20 1 7 ASP H 1 8 SER H 3.260 . 3.760 2.781 2.781 2.781 . 0 0 "[ ]" 1
21 1 10 TYR QB 1 11 GLU H 2.900 . 3.400 2.067 2.067 2.067 . 0 0 "[ ]" 1
22 1 7 ASP QB 1 10 TYR QB 3.750 . 4.250 3.406 3.406 3.406 . 0 0 "[ ]" 1
23 1 10 TYR QD 1 11 GLU H 4.750 . 5.250 3.481 3.481 3.481 . 0 0 "[ ]" 1
24 1 6 HIS HD2 1 10 TYR QE 4.350 . 4.850 4.125 4.125 4.125 . 0 0 "[ ]" 1
25 1 10 TYR QD 1 11 GLU HA 4.270 . 4.770 3.694 3.694 3.694 . 0 0 "[ ]" 1
26 1 11 GLU QB 1 12 VAL H 3.940 . 4.440 2.691 2.691 2.691 . 0 0 "[ ]" 1
27 1 11 GLU QB 1 12 VAL HA 5.150 . 5.650 3.830 3.830 3.830 . 0 0 "[ ]" 1
28 1 11 GLU QB 1 12 VAL QG 5.070 . 5.570 3.375 3.375 3.375 . 0 0 "[ ]" 1
29 1 10 TYR H 1 11 GLU H 3.410 . 3.910 2.773 2.773 2.773 . 0 0 "[ ]" 1
30 1 10 TYR HA 1 11 GLU H 3.630 . 4.130 3.585 3.585 3.585 . 0 0 "[ ]" 1
31 1 12 VAL HB 1 13 HIS H 3.150 . 3.650 2.793 2.793 2.793 . 0 0 "[ ]" 1
32 1 12 VAL H 1 13 HIS H 2.770 . 3.270 2.581 2.581 2.581 . 0 0 "[ ]" 1
33 1 12 VAL H 1 12 VAL QG 3.520 . 4.020 2.360 2.360 2.360 . 0 0 "[ ]" 1
34 1 13 HIS HB3 1 14 HIS H 2.590 . 3.090 2.141 2.141 2.141 . 0 0 "[ ]" 1
35 1 13 HIS HE1 1 17 LEU QD 5.290 . 5.790 3.520 3.520 3.520 . 0 0 "[ ]" 1
36 1 12 VAL HA 1 13 HIS H 3.450 . 3.950 3.493 3.493 3.493 . 0 0 "[ ]" 1
37 1 12 VAL QG 1 13 HIS H 4.030 . 4.350 3.141 3.141 3.141 . 0 0 "[ ]" 1
38 1 13 HIS HD2 1 14 HIS HA 4.530 . 5.030 2.290 2.290 2.290 . 0 0 "[ ]" 1
39 1 13 HIS HD2 1 14 HIS QB 4.040 . 4.540 3.584 3.584 3.584 . 0 0 "[ ]" 1
40 1 14 HIS QB 1 15 GLN QE 3.960 . 4.460 4.072 4.072 4.072 . 0 0 "[ ]" 1
41 1 12 VAL QG 1 14 HIS HE1 5.880 . 6.380 5.079 5.079 5.079 . 0 0 "[ ]" 1
42 1 14 HIS H 1 15 GLN H 2.690 . 3.190 2.750 2.750 2.750 . 0 0 "[ ]" 1
43 1 13 HIS H 1 14 HIS H 3.000 . 3.500 2.771 2.771 2.771 . 0 0 "[ ]" 1
44 1 13 HIS HA 1 14 HIS H 3.730 . 4.230 3.551 3.551 3.551 . 0 0 "[ ]" 1
45 1 11 GLU HA 1 14 HIS H 3.880 . 4.380 3.220 3.220 3.220 . 0 0 "[ ]" 1
46 1 15 GLN QB 1 16 LYS H 3.840 . 4.340 2.436 2.436 2.436 . 0 0 "[ ]" 1
47 1 15 GLN H 1 15 GLN HB2 . . 2.100 2.105 2.105 2.105 0.005 1 0 "[ ]" 1
48 1 15 GLN HA 1 15 GLN HB2 2.970 . 3.470 2.776 2.776 2.776 . 0 0 "[ ]" 1
49 1 12 VAL HA 1 15 GLN HB2 3.140 . 3.640 1.899 1.899 1.899 . 0 0 "[ ]" 1
50 1 15 GLN QG 1 16 LYS H 4.020 . 4.520 4.137 4.137 4.137 . 0 0 "[ ]" 1
51 1 15 GLN QG 1 19 PHE QD 5.190 . 5.690 3.428 3.428 3.428 . 0 0 "[ ]" 1
52 1 15 GLN HA 1 15 GLN QG 3.460 . 3.960 2.020 2.020 2.020 . 0 0 "[ ]" 1
53 1 12 VAL HA 1 15 GLN QG 3.810 . 4.310 3.785 3.785 3.785 . 0 0 "[ ]" 1
54 1 15 GLN H 1 16 LYS H 2.490 . 2.990 2.727 2.727 2.727 . 0 0 "[ ]" 1
55 1 15 GLN H 1 17 LEU H 3.770 . 4.270 4.204 4.204 4.204 . 0 0 "[ ]" 1
56 1 12 VAL HA 1 15 GLN H 3.550 . 4.050 2.973 2.973 2.973 . 0 0 "[ ]" 1
57 1 12 VAL QG 1 15 GLN H 4.950 . 5.450 3.724 3.724 3.724 . 0 0 "[ ]" 1
58 1 16 LYS HA 1 19 PHE QD 4.070 . 4.570 4.204 4.204 4.204 . 0 0 "[ ]" 1
59 1 16 LYS HB3 1 17 LEU H 3.350 . 3.850 2.471 2.471 2.471 . 0 0 "[ ]" 1
60 1 13 HIS HA 1 16 LYS HB3 3.860 . 4.360 3.361 3.361 3.361 . 0 0 "[ ]" 1
61 1 16 LYS HB2 1 17 LEU H 3.290 . 3.790 3.813 3.813 3.813 0.023 1 0 "[ ]" 1
62 1 13 HIS HA 1 16 LYS HB2 4.580 . 5.080 3.843 3.843 3.843 . 0 0 "[ ]" 1
63 1 16 LYS QD 1 17 LEU HA 2.850 . 3.350 2.563 2.563 2.563 . 0 0 "[ ]" 1
64 1 17 LEU QD 1 20 PHE QD 4.980 . 5.480 3.240 3.240 3.240 . 0 0 "[ ]" 1
65 1 17 LEU QD 1 20 PHE QB 5.120 . 5.620 2.693 2.693 2.693 . 0 0 "[ ]" 1
66 1 16 LYS H 1 17 LEU H 2.970 . 3.470 2.759 2.759 2.759 . 0 0 "[ ]" 1
67 1 17 LEU H 1 18 VAL H 2.810 . 3.310 2.641 2.641 2.641 . 0 0 "[ ]" 1
68 1 14 HIS HA 1 17 LEU H 2.950 . 3.450 3.493 3.493 3.493 0.043 1 0 "[ ]" 1
69 1 16 LYS HA 1 17 LEU H 3.630 . 4.130 3.585 3.585 3.585 . 0 0 "[ ]" 1
70 1 18 VAL HB 1 19 PHE H 2.830 . 3.330 2.894 2.894 2.894 . 0 0 "[ ]" 1
71 1 15 GLN HA 1 18 VAL QG 4.440 . 4.940 3.309 3.309 3.309 . 0 0 "[ ]" 1
72 1 17 LEU HA 1 18 VAL H 3.440 . 3.940 3.520 3.520 3.520 . 0 0 "[ ]" 1
73 1 17 LEU QB 1 18 VAL H 3.410 . 3.910 2.849 2.849 2.849 . 0 0 "[ ]" 1
74 1 16 LYS HA 1 19 PHE QB 3.130 . 3.630 2.508 2.508 2.508 . 0 0 "[ ]" 1
75 1 18 VAL H 1 19 PHE H 2.780 . 3.280 2.375 2.375 2.375 . 0 0 "[ ]" 1
76 1 16 LYS HA 1 19 PHE H 2.810 . 3.310 3.314 3.314 3.314 0.004 1 0 "[ ]" 1
77 1 18 VAL HA 1 19 PHE H 3.490 . 3.990 3.495 3.495 3.495 . 0 0 "[ ]" 1
78 1 20 PHE HA 1 24 VAL H 2.560 . 3.060 3.095 3.095 3.095 0.035 1 0 "[ ]" 1
79 1 19 PHE QD 1 20 PHE HA 5.080 . 5.580 4.514 4.514 4.514 . 0 0 "[ ]" 1
80 1 20 PHE HA 1 24 VAL QG 5.880 . 6.380 2.416 2.416 2.416 . 0 0 "[ ]" 1
81 1 20 PHE HA 1 20 PHE QB 2.630 . 2.720 2.304 2.304 2.304 . 0 0 "[ ]" 1
82 1 20 PHE QB 1 21 ALA H 3.000 . 3.500 2.643 2.643 2.643 . 0 0 "[ ]" 1
83 1 19 PHE H 1 20 PHE H 2.930 . 3.430 2.466 2.466 2.466 . 0 0 "[ ]" 1
84 1 17 LEU HA 1 20 PHE H 3.280 . 3.780 3.438 3.438 3.438 . 0 0 "[ ]" 1
85 1 21 ALA MB 1 22 GLU H 3.570 . 4.070 2.911 2.911 2.911 . 0 0 "[ ]" 1
86 1 21 ALA MB 1 22 GLU HA 4.290 . 4.790 3.793 3.793 3.793 . 0 0 "[ ]" 1
87 1 18 VAL QG 1 21 ALA MB 7.050 . 7.550 3.546 3.546 3.546 . 0 0 "[ ]" 1
88 1 20 PHE HA 1 21 ALA H 3.770 . 4.270 3.573 3.573 3.573 . 0 0 "[ ]" 1
89 1 18 VAL HA 1 21 ALA H 3.610 . 4.110 3.372 3.372 3.372 . 0 0 "[ ]" 1
90 1 19 PHE HA 1 22 GLU QB 3.670 . 4.170 2.568 2.568 2.568 . 0 0 "[ ]" 1
91 1 22 GLU HA 1 22 GLU HG2 3.440 . 3.940 2.203 2.203 2.203 . 0 0 "[ ]" 1
92 1 21 ALA H 1 22 GLU H 2.700 . 3.200 2.543 2.543 2.543 . 0 0 "[ ]" 1
93 1 19 PHE HA 1 22 GLU H 3.940 . 4.440 3.493 3.493 3.493 . 0 0 "[ ]" 1
94 1 18 VAL HA 1 22 GLU H 3.950 . 4.450 4.086 4.086 4.086 . 0 0 "[ ]" 1
95 1 23 ASP QB 1 24 VAL H 3.130 . 3.630 2.159 2.159 2.159 . 0 0 "[ ]" 1
96 1 20 PHE HA 1 23 ASP HB3 3.520 . 4.020 4.057 4.057 4.057 0.037 1 0 "[ ]" 1
97 1 20 PHE HA 1 23 ASP HB2 3.560 . 4.060 3.286 3.286 3.286 . 0 0 "[ ]" 1
98 1 22 GLU H 1 23 ASP H 2.540 . 3.040 2.500 2.500 2.500 . 0 0 "[ ]" 1
99 1 23 ASP H 1 24 VAL H 2.760 . 3.260 2.662 2.662 2.662 . 0 0 "[ ]" 1
100 1 20 PHE HA 1 23 ASP H 3.860 . 4.360 3.512 3.512 3.512 . 0 0 "[ ]" 1
101 1 22 GLU HA 1 23 ASP H 3.230 . 3.730 3.554 3.554 3.554 . 0 0 "[ ]" 1
102 1 20 PHE QD 1 24 VAL HB 4.880 . 5.380 3.125 3.125 3.125 . 0 0 "[ ]" 1
103 1 21 ALA HA 1 24 VAL HB 3.610 . 4.110 2.855 2.855 2.855 . 0 0 "[ ]" 1
104 1 24 VAL HB 1 28 LYS HG3 3.190 . 3.690 3.709 3.709 3.709 0.019 1 0 "[ ]" 1
105 1 24 VAL QG 1 27 ASN QD 5.520 . 6.020 4.220 4.220 4.220 . 0 0 "[ ]" 1
106 1 20 PHE QD 1 24 VAL QG 4.180 . 4.680 2.457 2.457 2.457 . 0 0 "[ ]" 1
107 1 21 ALA HA 1 24 VAL QG 4.420 . 4.920 3.608 3.608 3.608 . 0 0 "[ ]" 1
108 1 24 VAL H 1 25 GLY H 2.720 . 3.220 2.842 2.842 2.842 . 0 0 "[ ]" 1
109 1 23 ASP HA 1 24 VAL H 4.360 . 4.860 3.545 3.545 3.545 . 0 0 "[ ]" 1
110 1 25 GLY H 1 26 SER H 3.190 . 3.690 2.616 2.616 2.616 . 0 0 "[ ]" 1
111 1 22 GLU HA 1 25 GLY H 3.620 . 4.120 4.192 4.192 4.192 0.072 1 0 "[ ]" 1
112 1 24 VAL HA 1 25 GLY H 2.820 . 3.320 3.537 3.537 3.537 0.217 1 0 "[ ]" 1
113 1 24 VAL QG 1 25 GLY H 4.240 . 4.740 3.208 3.208 3.208 . 0 0 "[ ]" 1
114 1 26 SER QB 1 27 ASN HA 4.850 . 5.350 4.607 4.607 4.607 . 0 0 "[ ]" 1
115 1 26 SER H 1 27 ASN H 2.880 . 3.380 3.004 3.004 3.004 . 0 0 "[ ]" 1
116 1 26 SER HA 1 27 ASN H 3.380 . 3.880 3.576 3.576 3.576 . 0 0 "[ ]" 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 36
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 1.128
_Distance_constraint_stats_list.Viol_max 0.356
_Distance_constraint_stats_list.Viol_rms 0.0754
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0313
_Distance_constraint_stats_list.Viol_average_violations_only 0.1026
_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 2 ALA 0.000 0.000 . 0 "[ ]"
1 3 GLU 0.386 0.195 1 0 "[ ]"
1 4 PHE 0.356 0.356 1 0 "[ ]"
1 5 ARG 0.000 0.000 . 0 "[ ]"
1 7 ASP 0.000 0.000 . 0 "[ ]"
1 8 SER 0.000 0.000 . 0 "[ ]"
1 10 TYR 0.101 0.080 1 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 VAL 0.051 0.051 1 0 "[ ]"
1 16 LYS 0.000 0.000 . 0 "[ ]"
1 17 LEU 0.008 0.008 1 0 "[ ]"
1 18 VAL 0.066 0.066 1 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 GLU 0.036 0.026 1 0 "[ ]"
1 23 ASP 0.125 0.125 1 0 "[ ]"
1 24 VAL 0.000 0.000 . 0 "[ ]"
1 25 GLY 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 28 LYS 0.000 0.000 . 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 2 ALA H 1 2 ALA MB 2.730 . 2.730 2.036 2.036 2.036 . 0 0 "[ ]" 2
2 1 3 GLU HA 1 3 GLU HB3 2.210 . 2.210 2.405 2.405 2.405 0.195 1 0 "[ ]" 2
3 1 3 GLU HA 1 3 GLU HB2 2.240 . 2.240 2.431 2.431 2.431 0.191 1 0 "[ ]" 2
4 1 4 PHE HA 1 4 PHE QD 2.270 . 2.270 2.626 2.626 2.626 0.356 1 0 "[ ]" 2
5 1 5 ARG HB3 1 5 ARG QD 2.440 . 2.440 2.282 2.282 2.282 . 0 0 "[ ]" 2
6 1 5 ARG HB2 1 5 ARG QD 2.410 . 2.410 2.335 2.335 2.335 . 0 0 "[ ]" 2
7 1 5 ARG H 1 5 ARG QG 2.310 . 2.310 1.833 1.833 1.833 . 0 0 "[ ]" 2
8 1 5 ARG QD 1 5 ARG QG 2.360 . 2.360 2.090 2.090 2.090 . 0 0 "[ ]" 2
9 1 7 ASP H 1 7 ASP QB 3.620 . 3.620 2.738 2.738 2.738 . 0 0 "[ ]" 2
10 1 8 SER H 1 8 SER HB2 3.060 . 3.060 2.328 2.328 2.328 . 0 0 "[ ]" 2
11 1 10 TYR H 1 10 TYR HA 2.860 . 2.860 2.881 2.881 2.881 0.021 1 0 "[ ]" 2
12 1 10 TYR HA 1 10 TYR QD 3.650 . 3.650 2.510 2.510 2.510 . 0 0 "[ ]" 2
13 1 10 TYR H 1 10 TYR QB 2.800 . 2.800 2.208 2.208 2.208 . 0 0 "[ ]" 2
14 1 10 TYR HA 1 10 TYR QE 4.520 . 4.520 4.298 4.298 4.298 . 0 0 "[ ]" 2
15 1 10 TYR H 1 10 TYR QD 3.960 . 3.960 4.040 4.040 4.040 0.080 1 0 "[ ]" 2
16 1 11 GLU H 1 11 GLU QG 3.710 . 3.710 3.123 3.123 3.123 . 0 0 "[ ]" 2
17 1 11 GLU HA 1 11 GLU QG 3.560 . 3.560 2.173 2.173 2.173 . 0 0 "[ ]" 2
18 1 12 VAL H 1 12 VAL HB 2.210 . 2.210 2.261 2.261 2.261 0.051 1 0 "[ ]" 2
19 1 16 LYS QD 1 16 LYS QG 2.020 . 2.020 1.993 1.993 1.993 . 0 0 "[ ]" 2
20 1 16 LYS QE 1 16 LYS QG 3.370 . 3.370 2.314 2.314 2.314 . 0 0 "[ ]" 2
21 1 17 LEU HA 1 17 LEU QD 3.100 . 3.100 1.792 1.792 1.792 0.008 1 0 "[ ]" 2
22 1 17 LEU H 1 17 LEU QB 2.330 . 2.330 2.013 2.013 2.013 . 0 0 "[ ]" 2
23 1 17 LEU H 1 17 LEU QD 4.140 . 4.140 3.011 3.011 3.011 . 0 0 "[ ]" 2
24 1 18 VAL H 1 18 VAL HB 2.200 . 2.200 2.266 2.266 2.266 0.066 1 0 "[ ]" 2
25 1 21 ALA H 1 21 ALA MB 2.710 . 2.710 2.068 2.068 2.068 . 0 0 "[ ]" 2
26 1 22 GLU HA 1 22 GLU QB 2.560 . 2.560 2.430 2.430 2.430 . 0 0 "[ ]" 2
27 1 22 GLU QB 1 22 GLU HG2 2.710 . 2.710 2.524 2.524 2.524 . 0 0 "[ ]" 2
28 1 22 GLU QB 1 22 GLU HG3 2.660 . 2.660 2.163 2.163 2.163 . 0 0 "[ ]" 2
29 1 22 GLU H 1 22 GLU HG3 3.040 . 3.040 3.066 3.066 3.066 0.026 1 0 "[ ]" 2
30 1 22 GLU H 1 22 GLU HG2 2.970 . 2.970 2.980 2.980 2.980 0.010 1 0 "[ ]" 2
31 1 23 ASP H 1 23 ASP HB2 2.250 . 2.250 2.120 2.120 2.120 . 0 0 "[ ]" 2
32 1 23 ASP HA 1 23 ASP HB2 2.760 . 2.760 2.885 2.885 2.885 0.125 1 0 "[ ]" 2
33 1 24 VAL H 1 24 VAL QG 2.800 . 2.800 1.984 1.984 1.984 . 0 0 "[ ]" 2
34 1 25 GLY H 1 25 GLY QA 2.280 . 2.280 2.250 2.250 2.250 . 0 0 "[ ]" 2
35 1 26 SER H 1 26 SER HA 3.020 . 3.020 2.782 2.782 2.782 . 0 0 "[ ]" 2
36 1 28 LYS HB2 1 28 LYS HG3 2.980 . 2.980 2.256 2.256 2.256 . 0 0 "[ ]" 2
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