NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391338 |
1pan   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pan
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 166
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 2.290
_Distance_constraint_stats_list.Viol_max 0.416
_Distance_constraint_stats_list.Viol_rms 0.0518
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0138
_Distance_constraint_stats_list.Viol_average_violations_only 0.1205
_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 ALA 0.416 0.416 1 0 "[ ]"
1 3 CYS 0.477 0.234 1 0 "[ ]"
1 4 LYS 0.281 0.205 1 0 "[ ]"
1 5 SER 0.076 0.076 1 0 "[ ]"
1 6 THR 0.109 0.066 1 0 "[ ]"
1 7 GLN 0.044 0.044 1 0 "[ ]"
1 8 ASP 0.221 0.221 1 0 "[ ]"
1 9 PRO 0.207 0.148 1 0 "[ ]"
1 10 MET 0.191 0.131 1 0 "[ ]"
1 11 PHE 0.751 0.221 1 0 "[ ]"
1 12 THR 0.135 0.078 1 0 "[ ]"
1 13 PRO 0.407 0.234 1 0 "[ ]"
1 14 LYS 0.234 0.234 1 0 "[ ]"
1 15 GLY 0.455 0.416 1 0 "[ ]"
1 16 CYS 0.291 0.234 1 0 "[ ]"
1 17 ASP 0.053 0.048 1 0 "[ ]"
1 18 ASN 0.005 0.005 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 8 ASP H 1 11 PHE QB 3.300 . 3.300 1.853 1.853 1.853 . 0 0 "[ ]" 1
2 1 8 ASP HB3 1 11 PHE H 4.000 . 4.000 3.731 3.731 3.731 . 0 0 "[ ]" 1
3 1 8 ASP HB2 1 11 PHE H 3.000 . 3.000 3.221 3.221 3.221 0.221 1 0 "[ ]" 1
4 1 6 THR MG 1 11 PHE QE 7.700 . 7.700 4.700 4.700 4.700 . 0 0 "[ ]" 1
5 1 6 THR MG 1 11 PHE HZ 5.960 . 6.160 5.746 5.746 5.746 . 0 0 "[ ]" 1
6 1 6 THR MG 1 11 PHE QD 6.800 . 7.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
7 1 8 ASP HB2 1 11 PHE QD 4.630 . 5.000 4.557 4.557 4.557 . 0 0 "[ ]" 1
8 1 8 ASP HB2 1 11 PHE QB 3.300 . 3.500 2.610 2.610 2.610 . 0 0 "[ ]" 1
9 1 8 ASP HB3 1 11 PHE QD 6.230 2.300 6.500 5.878 5.878 5.878 . 0 0 "[ ]" 1
10 1 8 ASP HB3 1 11 PHE QB 5.800 2.300 6.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
11 1 8 ASP H 1 11 PHE H 3.300 . 4.000 3.664 3.664 3.664 . 0 0 "[ ]" 1
12 1 3 CYS H 1 4 LYS H 4.200 . 4.400 4.605 4.605 4.605 0.205 1 0 "[ ]" 1
13 1 2 ALA H 1 3 CYS H 4.100 . 4.300 4.163 4.163 4.163 . 0 0 "[ ]" 1
14 1 14 LYS H 1 15 GLY H 5.000 . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1
15 1 7 GLN H 1 8 ASP H 5.000 . 5.000 4.292 4.292 4.292 . 0 0 "[ ]" 1
16 1 6 THR H 1 7 GLN H 3.300 . 4.000 3.417 3.417 3.417 . 0 0 "[ ]" 1
17 1 5 SER H 1 6 THR H 4.200 . 4.400 4.203 4.203 4.203 . 0 0 "[ ]" 1
18 1 15 GLY H 1 16 CYS H 2.700 . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1
19 1 16 CYS H 1 17 ASP H 3.300 . 3.300 2.954 2.954 2.954 . 0 0 "[ ]" 1
20 1 17 ASP H 1 18 ASN H 3.900 . 4.000 4.005 4.005 4.005 0.005 1 0 "[ ]" 1
21 1 10 MET H 1 11 PHE H 2.900 . 2.900 2.555 2.555 2.555 . 0 0 "[ ]" 1
22 1 13 PRO HD2 1 14 LYS H 4.450 . 4.500 3.002 3.002 3.002 . 0 0 "[ ]" 1
23 1 12 THR H 1 13 PRO HD3 3.920 . 4.500 4.095 4.095 4.095 . 0 0 "[ ]" 1
24 1 9 PRO HA 1 12 THR H 8.660 . 8.660 7.583 7.583 7.583 . 0 0 "[ ]" 1
25 1 6 THR H 1 6 THR HB 3.400 . 3.500 2.936 2.936 2.936 . 0 0 "[ ]" 1
26 1 15 GLY HA3 1 16 CYS H 3.100 2.700 3.200 3.107 3.107 3.107 . 0 0 "[ ]" 1
27 1 15 GLY HA2 1 16 CYS H 3.300 . 3.600 3.544 3.544 3.544 . 0 0 "[ ]" 1
28 1 8 ASP H 1 9 PRO HD3 5.250 . 5.350 4.975 4.975 4.975 . 0 0 "[ ]" 1
29 1 5 SER HB3 1 6 THR H 5.000 . 5.000 4.486 4.486 4.486 . 0 0 "[ ]" 1
30 1 5 SER HB2 1 6 THR H 5.000 . 5.000 3.952 3.952 3.952 . 0 0 "[ ]" 1
31 1 6 THR HB 1 7 GLN H 4.560 . 4.560 4.604 4.604 4.604 0.044 1 0 "[ ]" 1
32 1 12 THR HB 1 14 LYS H 5.390 . 5.390 3.741 3.741 3.741 . 0 0 "[ ]" 1
33 1 12 THR HA 1 14 LYS H 4.200 . 4.400 4.082 4.082 4.082 . 0 0 "[ ]" 1
34 1 7 GLN H 1 9 PRO HD3 8.190 . 8.290 7.778 7.778 7.778 . 0 0 "[ ]" 1
35 1 5 SER HB3 1 7 GLN H 6.000 . 6.300 6.263 6.263 6.263 . 0 0 "[ ]" 1
36 1 5 SER HB2 1 7 GLN H 4.770 . 5.070 4.806 4.806 4.806 . 0 0 "[ ]" 1
37 1 9 PRO HA 1 10 MET H 4.000 . 4.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
38 1 9 PRO HA 1 11 PHE H 3.300 . 4.000 4.148 4.148 4.148 0.148 1 0 "[ ]" 1
39 1 9 PRO HD3 1 10 MET H 4.340 . 4.340 4.399 4.399 4.399 0.059 1 0 "[ ]" 1
40 1 3 CYS H 1 3 CYS HA 2.970 . 3.300 3.064 3.064 3.064 . 0 0 "[ ]" 1
41 1 16 CYS HA 1 17 ASP H 3.600 . 3.600 3.581 3.581 3.581 . 0 0 "[ ]" 1
42 1 2 ALA HA 1 3 CYS H 2.700 . 2.700 2.177 2.177 2.177 . 0 0 "[ ]" 1
43 1 14 LYS HA 1 15 GLY H 2.700 . 2.700 2.104 2.104 2.104 . 0 0 "[ ]" 1
44 1 15 GLY H 1 15 GLY HA2 2.700 . 2.700 2.545 2.545 2.545 . 0 0 "[ ]" 1
45 1 15 GLY H 1 15 GLY HA3 3.000 . 3.100 3.078 3.078 3.078 . 0 0 "[ ]" 1
46 1 5 SER H 1 5 SER HB3 2.900 . 3.000 2.861 2.861 2.861 . 0 0 "[ ]" 1
47 1 5 SER H 1 5 SER HB2 3.740 . 3.800 3.744 3.744 3.744 . 0 0 "[ ]" 1
48 1 2 ALA H 1 2 ALA HA 2.990 . 3.300 3.058 3.058 3.058 . 0 0 "[ ]" 1
49 1 4 LYS HA 1 5 SER H 2.700 . 2.700 2.136 2.136 2.136 . 0 0 "[ ]" 1
50 1 4 LYS H 1 4 LYS HA 3.300 2.700 3.300 2.965 2.965 2.965 . 0 0 "[ ]" 1
51 1 5 SER H 1 5 SER HA 3.300 2.700 3.300 3.013 3.013 3.013 . 0 0 "[ ]" 1
52 1 3 CYS HA 1 4 LYS H 2.700 . 2.700 2.242 2.242 2.242 . 0 0 "[ ]" 1
53 1 14 LYS H 1 14 LYS HA 2.890 . 3.300 2.984 2.984 2.984 . 0 0 "[ ]" 1
54 1 13 PRO HA 1 14 LYS H 3.300 . 3.300 3.534 3.534 3.534 0.234 1 0 "[ ]" 1
55 1 6 THR HA 1 7 GLN H 2.700 . 2.700 2.328 2.328 2.328 . 0 0 "[ ]" 1
56 1 7 GLN H 1 7 GLN HA 2.960 . 3.300 2.993 2.993 2.993 . 0 0 "[ ]" 1
57 1 7 GLN HA 1 8 ASP H 2.700 . 2.700 2.075 2.075 2.075 . 0 0 "[ ]" 1
58 1 5 SER HA 1 6 THR H 2.700 . 2.700 2.160 2.160 2.160 . 0 0 "[ ]" 1
59 1 17 ASP HA 1 18 ASN H 3.600 . 3.600 2.120 2.120 2.120 . 0 0 "[ ]" 1
60 1 10 MET HA 1 11 PHE H 3.300 . 3.300 3.431 3.431 3.431 0.131 1 0 "[ ]" 1
61 1 12 THR H 1 12 THR HB 3.790 . 3.790 3.847 3.847 3.847 0.057 1 0 "[ ]" 1
62 1 11 PHE HA 1 12 THR H 2.700 . 2.700 2.232 2.232 2.232 . 0 0 "[ ]" 1
63 1 9 PRO QG 1 10 MET H 6.300 . 6.600 4.113 4.113 4.113 . 0 0 "[ ]" 1
64 1 2 ALA MB 1 3 CYS H 4.800 . 4.800 3.564 3.564 3.564 . 0 0 "[ ]" 1
65 1 4 LYS H 1 4 LYS QD 4.920 . 5.120 4.454 4.454 4.454 . 0 0 "[ ]" 1
66 1 14 LYS QB 1 15 GLY H 4.370 . 4.370 3.920 3.920 3.920 . 0 0 "[ ]" 1
67 1 13 PRO HB2 1 15 GLY H 5.720 2.300 6.000 5.926 5.926 5.926 . 0 0 "[ ]" 1
68 1 4 LYS H 1 4 LYS HB3 3.600 . 3.600 2.486 2.486 2.486 . 0 0 "[ ]" 1
69 1 5 SER H 1 6 THR MG 6.960 . 7.360 6.213 6.213 6.213 . 0 0 "[ ]" 1
70 1 4 LYS QD 1 5 SER H 5.000 . 5.300 2.510 2.510 2.510 . 0 0 "[ ]" 1
71 1 4 LYS HB2 1 5 SER H 5.000 . 5.000 4.269 4.269 4.269 . 0 0 "[ ]" 1
72 1 4 LYS HB3 1 5 SER H 4.100 . 4.200 4.276 4.276 4.276 0.076 1 0 "[ ]" 1
73 1 12 THR MG 1 14 LYS H 5.570 . 5.770 4.994 4.994 4.994 . 0 0 "[ ]" 1
74 1 14 LYS H 1 14 LYS QG 4.490 . 4.490 4.118 4.118 4.118 . 0 0 "[ ]" 1
75 1 14 LYS H 1 14 LYS QD 6.000 2.300 6.000 4.866 4.866 4.866 . 0 0 "[ ]" 1
76 1 14 LYS H 1 14 LYS QB 3.800 . 3.800 2.331 2.331 2.331 . 0 0 "[ ]" 1
77 1 13 PRO QG 1 14 LYS H 5.120 . 5.220 4.036 4.036 4.036 . 0 0 "[ ]" 1
78 1 6 THR MG 1 7 GLN H 5.260 . 5.260 3.895 3.895 3.895 . 0 0 "[ ]" 1
79 1 7 GLN H 1 7 GLN HB2 2.700 . 2.700 2.485 2.485 2.485 . 0 0 "[ ]" 1
80 1 6 THR H 1 6 THR MG 4.760 . 4.760 4.094 4.094 4.094 . 0 0 "[ ]" 1
81 1 4 LYS QG 1 6 THR H 6.600 . 6.800 4.033 4.033 4.033 . 0 0 "[ ]" 1
82 1 7 GLN HB2 1 8 ASP H 5.000 . 5.000 4.503 4.503 4.503 . 0 0 "[ ]" 1
83 1 10 MET QB 1 11 PHE H 4.430 . 4.430 3.123 3.123 3.123 . 0 0 "[ ]" 1
84 1 5 SER H 1 7 GLN QG 7.040 2.300 7.340 6.543 6.543 6.543 . 0 0 "[ ]" 1
85 1 9 PRO HB2 1 10 MET H 3.310 . 3.500 2.723 2.723 2.723 . 0 0 "[ ]" 1
86 1 10 MET H 1 10 MET QG 4.490 . 4.590 4.171 4.171 4.171 . 0 0 "[ ]" 1
87 1 8 ASP HB3 1 10 MET H 2.900 . 3.200 3.141 3.141 3.141 . 0 0 "[ ]" 1
88 1 8 ASP HB2 1 10 MET H 4.000 . 4.000 3.860 3.860 3.860 . 0 0 "[ ]" 1
89 1 17 ASP H 1 17 ASP HB3 3.670 . 4.000 3.943 3.943 3.943 . 0 0 "[ ]" 1
90 1 17 ASP H 1 17 ASP HB2 2.700 . 2.800 2.848 2.848 2.848 0.048 1 0 "[ ]" 1
91 1 16 CYS HB3 1 17 ASP H 2.700 . 2.700 2.130 2.130 2.130 . 0 0 "[ ]" 1
92 1 3 CYS H 1 3 CYS HB2 2.890 . 3.300 2.832 2.832 2.832 . 0 0 "[ ]" 1
93 1 3 CYS H 1 3 CYS HB3 2.700 . 2.700 2.738 2.738 2.738 0.038 1 0 "[ ]" 1
94 1 16 CYS HB2 1 17 ASP H 3.690 . 4.000 3.655 3.655 3.655 . 0 0 "[ ]" 1
95 1 3 CYS HB2 1 4 LYS H 4.450 . 5.000 4.100 4.100 4.100 . 0 0 "[ ]" 1
96 1 3 CYS HB3 1 4 LYS H 3.570 . 4.000 3.776 3.776 3.776 . 0 0 "[ ]" 1
97 1 4 LYS QE 1 5 SER H 5.110 . 5.410 3.810 3.810 3.810 . 0 0 "[ ]" 1
98 1 13 PRO HB2 1 14 LYS H 2.900 . 3.000 2.711 2.711 2.711 . 0 0 "[ ]" 1
99 1 7 GLN H 1 7 GLN HB3 3.640 . 3.850 3.723 3.723 3.723 . 0 0 "[ ]" 1
100 1 7 GLN H 1 7 GLN QG 4.450 . 4.450 2.674 2.674 2.674 . 0 0 "[ ]" 1
101 1 7 GLN HB3 1 8 ASP H 5.000 . 5.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
102 1 7 GLN QG 1 8 ASP H 6.000 . 6.000 4.123 4.123 4.123 . 0 0 "[ ]" 1
103 1 6 THR H 1 7 GLN QG 6.000 . 6.000 3.523 3.523 3.523 . 0 0 "[ ]" 1
104 1 8 ASP H 1 8 ASP HB3 3.620 . 3.950 3.825 3.825 3.825 . 0 0 "[ ]" 1
105 1 16 CYS H 1 16 CYS HB2 2.920 . 3.300 3.202 3.202 3.202 . 0 0 "[ ]" 1
106 1 16 CYS H 1 16 CYS HB3 2.700 . 2.700 2.718 2.718 2.718 0.018 1 0 "[ ]" 1
107 1 18 ASN H 1 18 ASN HB2 3.840 . 3.840 2.758 2.758 2.758 . 0 0 "[ ]" 1
108 1 18 ASN H 1 18 ASN HB3 3.700 . 4.000 2.633 2.633 2.633 . 0 0 "[ ]" 1
109 1 9 PRO HB2 1 11 PHE H 5.500 . 5.500 4.946 4.946 4.946 . 0 0 "[ ]" 1
110 1 10 MET ME 1 11 PHE H 7.380 . 7.580 5.752 5.752 5.752 . 0 0 "[ ]" 1
111 1 11 PHE H 1 11 PHE QB 3.700 . 3.700 2.265 2.265 2.265 . 0 0 "[ ]" 1
112 1 11 PHE QB 1 12 THR H 4.300 . 4.300 3.606 3.606 3.606 . 0 0 "[ ]" 1
113 1 11 PHE H 1 11 PHE QD 5.300 . 5.300 4.270 4.270 4.270 . 0 0 "[ ]" 1
114 1 11 PHE QD 1 12 THR HB 6.410 . 6.510 5.778 5.778 5.778 . 0 0 "[ ]" 1
115 1 11 PHE QE 1 13 PRO HD3 6.000 2.300 6.000 4.458 4.458 4.458 . 0 0 "[ ]" 1
116 1 11 PHE QD 1 13 PRO HD3 5.000 2.300 5.000 2.791 2.791 2.791 . 0 0 "[ ]" 1
117 1 11 PHE QE 1 13 PRO HD2 6.000 2.300 7.000 5.400 5.400 5.400 . 0 0 "[ ]" 1
118 1 11 PHE QD 1 13 PRO HD2 5.000 2.300 6.000 4.329 4.329 4.329 . 0 0 "[ ]" 1
119 1 11 PHE QE 1 13 PRO HA 5.600 . 5.900 2.295 2.295 2.295 . 0 0 "[ ]" 1
120 1 11 PHE HZ 1 13 PRO HA 4.070 . 4.070 4.243 4.243 4.243 0.173 1 0 "[ ]" 1
121 1 11 PHE QD 1 12 THR HA 5.600 . 5.900 4.151 4.151 4.151 . 0 0 "[ ]" 1
122 1 11 PHE QD 1 12 THR MG 7.230 . 7.430 5.194 5.194 5.194 . 0 0 "[ ]" 1
123 1 11 PHE QE 1 13 PRO QG 8.000 . 8.000 3.334 3.334 3.334 . 0 0 "[ ]" 1
124 1 11 PHE HZ 1 13 PRO QG 6.780 . 7.080 5.640 5.640 5.640 . 0 0 "[ ]" 1
125 1 11 PHE QE 1 13 PRO HB3 7.300 . 7.300 3.682 3.682 3.682 . 0 0 "[ ]" 1
126 1 11 PHE HZ 1 13 PRO HB3 5.900 . 6.100 5.927 5.927 5.927 . 0 0 "[ ]" 1
127 1 11 PHE QD 1 13 PRO HB3 6.500 2.300 6.500 4.410 4.410 4.410 . 0 0 "[ ]" 1
128 1 4 LYS HA 1 6 THR HB 6.060 . 6.260 6.141 6.141 6.141 . 0 0 "[ ]" 1
129 1 9 PRO HA 1 9 PRO HD3 5.000 . 4.000 3.685 3.685 3.685 . 0 0 "[ ]" 1
130 1 12 THR HB 1 13 PRO HD3 4.700 2.300 5.000 4.547 4.547 4.547 . 0 0 "[ ]" 1
131 1 6 THR HA 1 6 THR HB 3.030 . 3.030 3.096 3.096 3.096 0.066 1 0 "[ ]" 1
132 1 12 THR HA 1 12 THR HB 3.030 . 3.030 2.496 2.496 2.496 . 0 0 "[ ]" 1
133 1 5 SER HA 1 5 SER HB2 2.700 . 2.700 2.458 2.458 2.458 . 0 0 "[ ]" 1
134 1 5 SER HA 1 5 SER HB3 2.700 . 2.700 2.440 2.440 2.440 . 0 0 "[ ]" 1
135 1 12 THR HA 1 13 PRO HD2 3.300 . 3.300 2.579 2.579 2.579 . 0 0 "[ ]" 1
136 1 12 THR HA 1 13 PRO HD3 2.700 . 2.700 2.342 2.342 2.342 . 0 0 "[ ]" 1
137 1 8 ASP HA 1 9 PRO HD3 2.700 . 2.700 2.204 2.204 2.204 . 0 0 "[ ]" 1
138 1 11 PHE HA 1 12 THR HB 5.770 . 5.770 5.848 5.848 5.848 0.078 1 0 "[ ]" 1
139 1 3 CYS HA 1 16 CYS HA 4.860 . 5.460 5.086 5.086 5.086 . 0 0 "[ ]" 1
140 1 9 PRO HB3 1 9 PRO HD2 4.000 . 4.000 3.966 3.966 3.966 . 0 0 "[ ]" 1
141 1 13 PRO HB3 1 13 PRO HD3 4.000 . 4.200 4.162 4.162 4.162 . 0 0 "[ ]" 1
142 1 9 PRO HB2 1 9 PRO HD2 2.900 . 3.000 2.950 2.950 2.950 . 0 0 "[ ]" 1
143 1 13 PRO HB2 1 13 PRO HD3 3.900 . 4.000 3.902 3.902 3.902 . 0 0 "[ ]" 1
144 1 9 PRO HB3 1 9 PRO HD3 4.000 . 4.200 4.181 4.181 4.181 . 0 0 "[ ]" 1
145 1 13 PRO HB3 1 13 PRO HD2 4.000 . 4.000 3.951 3.951 3.951 . 0 0 "[ ]" 1
146 1 9 PRO HB2 1 9 PRO HD3 3.900 . 4.000 3.905 3.905 3.905 . 0 0 "[ ]" 1
147 1 13 PRO HB2 1 13 PRO HD2 2.900 . 3.000 2.942 2.942 2.942 . 0 0 "[ ]" 1
148 1 13 PRO HA 1 13 PRO HB3 2.700 . 2.700 2.380 2.380 2.380 . 0 0 "[ ]" 1
149 1 7 GLN HA 1 7 GLN HB3 2.700 . 2.700 2.566 2.566 2.566 . 0 0 "[ ]" 1
150 1 7 GLN HA 1 7 GLN HB2 2.700 . 3.300 3.061 3.061 3.061 . 0 0 "[ ]" 1
151 1 9 PRO HA 1 9 PRO QG 3.870 . 3.870 2.856 2.856 2.856 . 0 0 "[ ]" 1
152 1 14 LYS HA 1 14 LYS QD 4.870 . 5.170 4.283 4.283 4.283 . 0 0 "[ ]" 1
153 1 4 LYS HA 1 4 LYS QD 4.750 . 5.050 2.284 2.284 2.284 . 0 0 "[ ]" 1
154 1 12 THR MG 1 13 PRO HD3 5.800 . 5.900 4.307 4.307 4.307 . 0 0 "[ ]" 1
155 1 3 CYS HA 1 3 CYS HB3 3.000 . 3.100 3.079 3.079 3.079 . 0 0 "[ ]" 1
156 1 3 CYS HA 1 3 CYS HB2 2.700 . 2.700 2.582 2.582 2.582 . 0 0 "[ ]" 1
157 1 16 CYS HB3 1 17 ASP HA 5.850 . 5.950 5.013 5.013 5.013 . 0 0 "[ ]" 1
158 1 3 CYS HA 1 16 CYS HB3 6.200 2.300 6.500 6.734 6.734 6.734 0.234 1 0 "[ ]" 1
159 1 16 CYS HA 1 16 CYS HB3 3.010 . 3.100 3.070 3.070 3.070 . 0 0 "[ ]" 1
160 1 16 CYS HA 1 16 CYS HB2 2.700 . 2.700 2.466 2.466 2.466 . 0 0 "[ ]" 1
161 1 17 ASP HA 1 17 ASP HB2 3.040 . 3.100 3.088 3.088 3.088 . 0 0 "[ ]" 1
162 1 17 ASP HA 1 17 ASP HB3 2.700 . 2.700 2.551 2.551 2.551 . 0 0 "[ ]" 1
163 1 8 ASP HA 1 8 ASP HB3 2.700 . 2.700 2.651 2.651 2.651 . 0 0 "[ ]" 1
164 1 3 CYS H 1 15 GLY HA3 10.090 2.300 11.000 9.433 9.433 9.433 . 0 0 "[ ]" 1
165 1 2 ALA HA 1 17 ASP H 9.660 2.300 9.960 9.135 9.135 9.135 . 0 0 "[ ]" 1
166 1 2 ALA H 1 15 GLY HA3 9.900 2.300 10.500 10.916 10.916 10.916 0.416 1 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 4
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.531
_Distance_constraint_stats_list.Viol_max 0.326
_Distance_constraint_stats_list.Viol_rms 0.1750
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1328
_Distance_constraint_stats_list.Viol_average_violations_only 0.2656
_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 8 ASP 0.205 0.205 1 0 "[ ]"
1 11 PHE 0.205 0.205 1 0 "[ ]"
1 13 PRO 0.326 0.326 1 0 "[ ]"
1 16 CYS 0.326 0.326 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 8 ASP O 1 11 PHE H . . 2.500 2.391 2.391 2.391 . 0 0 "[ ]" 2
2 1 8 ASP O 1 11 PHE N . . 3.000 3.205 3.205 3.205 0.205 1 0 "[ ]" 2
3 1 13 PRO O 1 16 CYS H . . 2.500 2.416 2.416 2.416 . 0 0 "[ ]" 2
4 1 13 PRO O 1 16 CYS N . . 3.000 3.326 3.326 3.326 0.326 1 0 "[ ]" 2
stop_
save_
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