NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392601 |
1q2t   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1q2t
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 20
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.292
_Distance_constraint_stats_list.Viol_max 0.078
_Distance_constraint_stats_list.Viol_rms 0.0228
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.0365
_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 MCY 0.078 0.078 1 0 "[ ]"
1 3 DT 0.000 0.000 . 0 "[ ]"
1 4 DC 0.000 0.000 . 0 "[ ]"
1 5 DT 0.040 0.040 1 0 "[ ]"
1 6 DC 0.000 0.000 . 0 "[ ]"
2 1 MCY 0.000 0.000 . 0 "[ ]"
2 2 DC 0.000 0.000 . 0 "[ ]"
2 5 DT 0.040 0.040 1 0 "[ ]"
2 6 DC 0.043 0.043 1 0 "[ ]"
2 7 DC 0.010 0.010 1 0 "[ ]"
3 1 MCY 0.000 0.000 . 0 "[ ]"
3 3 DT 0.000 0.000 . 0 "[ ]"
3 4 DC 0.011 0.011 1 0 "[ ]"
3 5 DT 0.041 0.041 1 0 "[ ]"
3 6 DC 0.000 0.000 . 0 "[ ]"
4 1 MCY 0.000 0.000 . 0 "[ ]"
4 2 DC 0.000 0.000 . 0 "[ ]"
4 5 DT 0.000 0.000 . 0 "[ ]"
4 6 DC 0.029 0.029 1 0 "[ ]"
4 7 DC 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 2 1 MCY H3' 2 1 MCY H6 3.000 2.700 3.500 3.303 3.303 3.303 . 0 0 "[ ]" 1
2 1 1 MCY H3' 1 1 MCY H6 2.700 2.400 3.200 3.278 3.278 3.278 0.078 1 0 "[ ]" 1
3 3 1 MCY H3' 3 1 MCY H6 2.700 2.400 3.200 2.688 2.688 2.688 . 0 0 "[ ]" 1
4 4 1 MCY H3' 4 1 MCY H6 3.000 2.700 3.500 3.326 3.326 3.326 . 0 0 "[ ]" 1
5 4 2 DC H3' 4 2 DC H6 3.200 2.900 3.700 3.169 3.169 3.169 . 0 0 "[ ]" 1
6 2 2 DC H3' 2 2 DC H6 3.200 2.900 3.700 2.995 2.995 2.995 . 0 0 "[ ]" 1
7 3 3 DT H3' 3 3 DT H6 2.800 2.500 3.300 3.232 3.232 3.232 . 0 0 "[ ]" 1
8 1 3 DT H3' 1 3 DT H6 2.800 2.500 3.300 3.093 3.093 3.093 . 0 0 "[ ]" 1
9 1 4 DC H3' 1 4 DC H6 2.650 2.350 3.150 2.873 2.873 2.873 . 0 0 "[ ]" 1
10 3 4 DC H3' 3 4 DC H6 2.650 2.350 3.150 3.161 3.161 3.161 0.011 1 0 "[ ]" 1
11 2 5 DT H3' 2 5 DT H6 3.200 2.900 3.700 3.740 3.740 3.740 0.040 1 0 "[ ]" 1
12 4 5 DT H3' 4 5 DT H6 3.200 2.900 3.700 3.314 3.314 3.314 . 0 0 "[ ]" 1
13 3 5 DT H3' 3 5 DT H6 2.800 2.500 3.300 3.341 3.341 3.341 0.041 1 0 "[ ]" 1
14 1 5 DT H3' 1 5 DT H6 2.800 2.500 3.300 3.340 3.340 3.340 0.040 1 0 "[ ]" 1
15 1 6 DC H3' 1 6 DC H6 2.650 2.350 3.150 2.884 2.884 2.884 . 0 0 "[ ]" 1
16 4 6 DC H3' 4 6 DC H6 2.900 2.600 3.400 3.429 3.429 3.429 0.029 1 0 "[ ]" 1
17 2 6 DC H3' 2 6 DC H6 2.900 2.600 3.400 3.443 3.443 3.443 0.043 1 0 "[ ]" 1
18 3 6 DC H3' 3 6 DC H6 2.650 2.350 3.150 2.836 2.836 2.836 . 0 0 "[ ]" 1
19 4 7 DC H3' 4 7 DC H6 2.500 2.200 3.000 2.908 2.908 2.908 . 0 0 "[ ]" 1
20 2 7 DC H3' 2 7 DC H6 2.500 2.200 3.000 3.010 3.010 3.010 0.010 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 46
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 10.136
_Distance_constraint_stats_list.Viol_max 1.303
_Distance_constraint_stats_list.Viol_rms 0.4186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2204
_Distance_constraint_stats_list.Viol_average_violations_only 0.4827
_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 1 MCY 1.063 1.063 1 1 [+]
1 2 DC 0.044 0.038 1 0 "[ ]"
1 3 DT 1.268 1.222 1 1 [+]
1 4 DC 1.442 1.047 1 1 [+]
1 5 DT 0.288 0.278 1 0 "[ ]"
1 6 DC 1.339 1.301 1 1 [+]
2 1 MCY 1.353 1.303 1 1 [+]
2 2 DC 0.000 0.000 . 0 "[ ]"
2 3 DT 1.047 1.047 1 1 [+]
2 4 DC 1.734 1.222 1 1 [+]
2 6 DC 1.063 1.063 1 1 [+]
3 1 MCY 0.537 0.537 1 1 [+]
3 2 DC 0.043 0.043 1 0 "[ ]"
3 3 DT 1.397 1.189 1 1 [+]
3 4 DC 1.738 0.900 1 1 [+]
3 5 DT 0.028 0.028 1 0 "[ ]"
3 6 DC 1.353 1.303 1 1 [+]
4 1 MCY 1.339 1.301 1 1 [+]
4 2 DC 0.000 0.000 . 0 "[ ]"
4 3 DT 0.900 0.900 1 1 [+]
4 4 DC 1.761 1.189 1 1 [+]
4 6 DC 0.537 0.537 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 2 1 MCY H1' 3 6 DC H2'' 3.700 2.300 43.700 2.250 2.250 2.250 0.050 1 0 "[ ]" 2
2 1 6 DC H2'' 4 1 MCY H1' 3.700 2.300 43.700 2.263 2.263 2.263 0.037 1 0 "[ ]" 2
3 1 6 DC H1' 4 1 MCY H2'' 3.500 3.500 43.500 2.199 2.199 2.199 1.301 1 1 [+] 2
4 2 1 MCY H2'' 3 6 DC H1' 3.500 3.500 43.500 2.197 2.197 2.197 1.303 1 1 [+] 2
5 3 6 DC Q4 4 1 MCY H6 2.620 2.620 42.620 2.904 2.904 2.904 . 0 0 "[ ]" 2
6 1 6 DC H41 2 1 MCY H6 2.620 2.620 42.620 3.117 3.117 3.117 . 0 0 "[ ]" 2
7 3 2 DC H2'' 3 3 DT H6 3.700 2.300 43.700 2.257 2.257 2.257 0.043 1 0 "[ ]" 2
8 1 2 DC H2'' 1 3 DT H6 3.700 2.300 43.700 2.295 2.295 2.295 0.005 1 0 "[ ]" 2
9 1 2 DC H3' 1 3 DT H6 3.700 2.300 43.700 4.187 4.187 4.187 . 0 0 "[ ]" 2
10 3 2 DC H3' 3 3 DT H6 3.700 2.300 43.700 4.104 4.104 4.104 . 0 0 "[ ]" 2
11 1 3 DT H3 3 2 DC Q4 2.650 2.650 42.650 2.956 2.956 2.956 . 0 0 "[ ]" 2
12 1 2 DC Q4 3 3 DT H3 2.650 2.650 42.650 2.612 2.612 2.612 0.038 1 0 "[ ]" 2
13 1 5 DT H3 4 2 DC H2'' 4.700 4.700 44.700 5.006 5.006 5.006 . 0 0 "[ ]" 2
14 2 2 DC H2'' 3 5 DT H3 4.700 4.700 44.700 5.152 5.152 5.152 . 0 0 "[ ]" 2
15 1 5 DT H6 2 2 DC Q4 2.700 2.700 42.700 3.691 3.691 3.691 . 0 0 "[ ]" 2
16 3 5 DT H6 4 2 DC Q4 2.700 2.700 42.700 3.680 3.680 3.680 . 0 0 "[ ]" 2
17 1 5 DT Q2' 4 2 DC N3 4.700 4.200 4.700 4.258 4.258 4.258 . 0 0 "[ ]" 2
18 2 2 DC N3 3 5 DT Q2' 4.700 4.200 4.700 4.207 4.207 4.207 . 0 0 "[ ]" 2
19 3 4 DC H6 4 3 DT H3 4.700 4.200 44.700 3.300 3.300 3.300 0.900 1 1 [+] 2
20 1 4 DC H6 2 3 DT H3 4.700 4.200 44.700 3.153 3.153 3.153 1.047 1 1 [+] 2
21 2 4 DC H1' 3 3 DT Q2' 3.700 2.300 3.700 2.174 2.174 2.174 0.126 1 0 "[ ]" 2
22 1 3 DT Q2' 4 4 DC H1' 3.700 2.300 3.700 2.260 2.260 2.260 0.040 1 0 "[ ]" 2
23 1 3 DT H3 4 4 DC H2' 4.700 3.200 44.700 4.196 4.196 4.196 . 0 0 "[ ]" 2
24 2 4 DC H2' 3 3 DT H3 4.700 3.200 44.700 4.189 4.189 4.189 . 0 0 "[ ]" 2
25 3 3 DT H6 4 4 DC Q4 2.700 2.700 2.700 3.889 3.889 3.889 1.189 1 1 [+] 2
26 1 3 DT H6 2 4 DC Q4 2.700 2.700 2.700 3.922 3.922 3.922 1.222 1 1 [+] 2
27 3 4 DC Q4 4 4 DC H5 2.500 2.500 3.700 3.878 3.878 3.878 0.178 1 0 "[ ]" 2
28 1 4 DC Q4 2 4 DC H5 2.500 2.500 3.700 3.668 3.668 3.668 . 0 0 "[ ]" 2
29 3 4 DC H5 4 4 DC Q4 2.400 2.400 2.700 3.054 3.054 3.054 0.354 1 0 "[ ]" 2
30 1 4 DC H5 2 4 DC Q4 2.400 2.400 2.700 3.085 3.085 3.085 0.385 1 0 "[ ]" 2
31 1 5 DT H3 3 4 DC Q4 2.700 2.700 42.700 2.422 2.422 2.422 0.278 1 0 "[ ]" 2
32 1 4 DC Q4 3 5 DT H3 2.700 2.700 42.700 2.724 2.724 2.724 . 0 0 "[ ]" 2
33 1 4 DC H2' 1 5 DT H6 3.700 2.300 43.700 2.291 2.291 2.291 0.009 1 0 "[ ]" 2
34 3 4 DC H2' 3 5 DT H6 3.700 2.300 43.700 2.272 2.272 2.272 0.028 1 0 "[ ]" 2
35 1 3 DT H6 2 4 DC H5 4.700 3.200 44.700 4.688 4.688 4.688 . 0 0 "[ ]" 2
36 3 3 DT H6 4 4 DC H5 4.700 3.200 44.700 4.684 4.684 4.684 . 0 0 "[ ]" 2
37 1 3 DT Q2' 1 4 DC H6 4.700 3.300 43.700 3.901 3.901 3.901 . 0 0 "[ ]" 2
38 3 3 DT Q2' 3 4 DC H6 4.700 3.300 43.700 3.796 3.796 3.796 . 0 0 "[ ]" 2
39 1 5 DT Q2' 1 6 DC N3 4.700 4.200 44.700 5.322 5.322 5.322 . 0 0 "[ ]" 2
40 3 5 DT Q2' 3 6 DC N3 4.700 4.200 44.700 5.271 5.271 5.271 . 0 0 "[ ]" 2
41 1 5 DT Q2' 1 6 DC H6 4.700 3.200 4.700 4.485 4.485 4.485 . 0 0 "[ ]" 2
42 3 5 DT Q2' 3 6 DC H6 4.700 3.200 4.700 4.501 4.501 4.501 . 0 0 "[ ]" 2
43 1 1 MCY H2'' 2 6 DC Q4 . 2.370 3.700 4.763 4.763 4.763 1.063 1 1 [+] 2
44 3 1 MCY H2'' 4 6 DC Q4 . 2.370 3.700 4.237 4.237 4.237 0.537 1 1 [+] 2
45 1 2 DC Q4 2 6 DC H5 . 2.770 42.660 3.340 3.340 3.340 . 0 0 "[ ]" 2
46 3 2 DC Q4 4 6 DC H5 . 2.770 42.660 2.982 2.982 2.982 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 1.607
_Distance_constraint_stats_list.Viol_max 0.485
_Distance_constraint_stats_list.Viol_rms 0.1945
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1339
_Distance_constraint_stats_list.Viol_average_violations_only 0.3214
_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 DC 0.135 0.135 1 0 "[ ]"
1 3 DT 0.709 0.397 1 0 "[ ]"
1 4 DC 0.485 0.485 1 0 "[ ]"
1 5 DT 0.898 0.485 1 0 "[ ]"
2 2 DC 0.000 0.000 . 0 "[ ]"
2 4 DC 0.397 0.397 1 0 "[ ]"
3 2 DC 0.135 0.135 1 0 "[ ]"
3 3 DT 0.574 0.397 1 0 "[ ]"
3 4 DC 0.413 0.413 1 0 "[ ]"
3 5 DT 0.898 0.485 1 0 "[ ]"
4 2 DC 0.000 0.000 . 0 "[ ]"
4 4 DC 0.177 0.177 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 5 DT H3 2 2 DC Q4 3.700 2.300 23.700 3.488 3.488 3.488 . 0 0 "[ ]" 3
2 1 5 DT H3 4 2 DC Q4 3.700 2.300 23.700 3.537 3.537 3.537 . 0 0 "[ ]" 3
3 1 4 DC H5 1 5 DT H3 3.700 2.300 3.700 4.185 4.185 4.185 0.485 1 0 "[ ]" 3
4 1 5 DT H3 3 4 DC H5 3.700 2.300 3.700 4.113 4.113 4.113 0.413 1 0 "[ ]" 3
5 1 3 DT H3 2 4 DC H6 4.700 3.200 4.700 5.097 5.097 5.097 0.397 1 0 "[ ]" 3
6 1 3 DT H3 4 4 DC H6 4.700 3.200 4.700 4.877 4.877 4.877 0.177 1 0 "[ ]" 3
7 1 4 DC H2' 1 5 DT H3 4.700 3.200 4.700 4.406 4.406 4.406 . 0 0 "[ ]" 3
8 1 5 DT H3 3 4 DC H2' 4.700 3.200 4.700 4.449 4.449 4.449 . 0 0 "[ ]" 3
9 1 2 DC Q4 1 3 DT H3 2.700 . 2.700 2.835 2.835 2.835 0.135 1 0 "[ ]" 3
10 1 2 DC Q4 3 3 DT H3 2.700 . 2.700 2.555 2.555 2.555 . 0 0 "[ ]" 3
11 1 4 DC Q4 1 5 DT H3 2.700 . 2.700 2.383 2.383 2.383 . 0 0 "[ ]" 3
12 1 4 DC Q4 3 5 DT H3 2.700 . 2.700 2.627 2.627 2.627 . 0 0 "[ ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 88
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 17.373
_Distance_constraint_stats_list.Viol_max 1.518
_Distance_constraint_stats_list.Viol_rms 0.3567
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1974
_Distance_constraint_stats_list.Viol_average_violations_only 0.3475
_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 1 MCY 0.056 0.056 1 0 "[ ]"
1 2 DC 1.757 1.175 1 1 [+]
1 3 DT 0.697 0.365 1 0 "[ ]"
1 4 DC 1.857 1.149 1 1 [+]
1 5 DT 3.353 1.156 1 1 [+]
1 6 DC 0.993 0.389 1 0 "[ ]"
1 7 DC 0.083 0.083 1 0 "[ ]"
2 1 MCY 0.521 0.225 1 0 "[ ]"
2 2 DC 3.540 1.156 1 1 [+]
2 3 DT 1.857 1.149 1 1 [+]
2 4 DC 0.419 0.365 1 0 "[ ]"
2 5 DT 1.548 1.175 1 1 [+]
2 6 DC 0.072 0.047 1 0 "[ ]"
2 7 DC 0.056 0.056 1 0 "[ ]"
3 1 MCY 0.031 0.031 1 0 "[ ]"
3 2 DC 2.273 1.518 1 1 [+]
3 3 DT 0.887 0.475 1 0 "[ ]"
3 4 DC 2.200 1.295 1 1 [+]
3 5 DT 3.084 1.106 1 1 [+]
3 6 DC 0.622 0.225 1 0 "[ ]"
3 7 DC 0.076 0.076 1 0 "[ ]"
4 1 MCY 0.532 0.223 1 0 "[ ]"
4 2 DC 3.323 1.106 1 1 [+]
4 3 DT 2.200 1.295 1 1 [+]
4 4 DC 0.523 0.475 1 0 "[ ]"
4 5 DT 2.031 1.518 1 1 [+]
4 6 DC 0.125 0.073 1 0 "[ ]"
4 7 DC 0.031 0.031 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 6 DC H1' 4 1 MCY H1' 3.700 2.300 3.700 3.717 3.717 3.717 0.017 1 0 "[ ]" 4
2 2 1 MCY H1' 3 6 DC H1' 3.700 2.300 3.700 3.714 3.714 3.714 0.014 1 0 "[ ]" 4
3 1 6 DC H1' 4 1 MCY H2' 3.700 2.300 3.700 2.077 2.077 2.077 0.223 1 0 "[ ]" 4
4 2 1 MCY H2' 3 6 DC H1' 3.700 2.300 3.700 2.075 2.075 2.075 0.225 1 0 "[ ]" 4
5 1 6 DC H1' 4 1 MCY H3' 4.700 3.300 4.700 3.908 3.908 3.908 . 0 0 "[ ]" 4
6 2 1 MCY H3' 3 6 DC H1' 4.700 3.300 4.700 3.912 3.912 3.912 . 0 0 "[ ]" 4
7 2 1 MCY H6 3 6 DC H1' 4.700 3.200 4.700 4.851 4.851 4.851 0.151 1 0 "[ ]" 4
8 1 6 DC H1' 4 1 MCY H6 4.700 3.200 4.700 4.850 4.850 4.850 0.150 1 0 "[ ]" 4
9 1 6 DC H2' 4 1 MCY H1' 3.700 2.300 3.700 3.651 3.651 3.651 . 0 0 "[ ]" 4
10 2 1 MCY H1' 3 6 DC H2' 3.700 2.300 3.700 3.589 3.589 3.589 . 0 0 "[ ]" 4
11 3 6 DC H5 4 1 MCY C5A 2.700 . 3.200 2.783 2.783 2.783 . 0 0 "[ ]" 4
12 1 6 DC H5 2 1 MCY C5A 2.700 . 3.200 2.806 2.806 2.806 . 0 0 "[ ]" 4
13 1 6 DC H6 2 1 MCY C5A 3.700 2.300 4.200 4.248 4.248 4.248 0.048 1 0 "[ ]" 4
14 3 6 DC H6 4 1 MCY C5A 3.700 2.300 4.200 4.265 4.265 4.265 0.065 1 0 "[ ]" 4
15 1 6 DC N3 2 1 MCY C5A 4.700 2.700 5.200 4.264 4.264 4.264 . 0 0 "[ ]" 4
16 3 6 DC N3 4 1 MCY C5A 4.700 2.700 5.200 4.255 4.255 4.255 . 0 0 "[ ]" 4
17 2 1 MCY H1' 3 7 DC H1' 3.700 2.300 3.700 2.624 2.624 2.624 . 0 0 "[ ]" 4
18 1 7 DC H1' 4 1 MCY H1' 3.700 2.300 3.700 2.476 2.476 2.476 . 0 0 "[ ]" 4
19 1 7 DC H5 2 1 MCY C5A 2.700 . 3.200 3.283 3.283 3.283 0.083 1 0 "[ ]" 4
20 3 7 DC H5 4 1 MCY C5A 2.700 . 3.200 3.276 3.276 3.276 0.076 1 0 "[ ]" 4
21 3 2 DC H1' 3 3 DT H6 4.700 3.300 4.700 3.782 3.782 3.782 . 0 0 "[ ]" 4
22 1 2 DC H1' 1 3 DT H6 4.700 3.300 4.700 3.756 3.756 3.756 . 0 0 "[ ]" 4
23 3 2 DC H2' 3 3 DT H6 3.700 2.300 3.700 2.239 2.239 2.239 0.061 1 0 "[ ]" 4
24 1 2 DC H2' 1 3 DT H6 3.700 2.300 3.700 2.276 2.276 2.276 0.024 1 0 "[ ]" 4
25 2 2 DC H2'' 3 5 DT H1' 3.700 2.300 3.700 2.789 2.789 2.789 . 0 0 "[ ]" 4
26 1 5 DT H1' 4 2 DC H2'' 3.700 2.300 3.700 2.697 2.697 2.697 . 0 0 "[ ]" 4
27 1 5 DT H1' 4 2 DC H1' 3.700 2.300 3.700 3.880 3.880 3.880 0.180 1 0 "[ ]" 4
28 2 2 DC H1' 3 5 DT H1' 3.700 2.300 3.700 3.836 3.836 3.836 0.136 1 0 "[ ]" 4
29 1 5 DT Q2' 2 2 DC N3 4.700 2.800 4.700 5.856 5.856 5.856 1.156 1 1 [+] 4
30 3 5 DT Q2' 4 2 DC N3 4.700 2.800 4.700 5.806 5.806 5.806 1.106 1 1 [+] 4
31 2 2 DC H6 3 5 DT H3 4.700 3.200 4.700 5.544 5.544 5.544 0.844 1 1 [+] 4
32 1 5 DT H3 4 2 DC H6 4.700 3.200 4.700 5.603 5.603 5.603 0.903 1 1 [+] 4
33 1 5 DT H3 4 2 DC H2' 4.700 3.200 4.700 4.294 4.294 4.294 . 0 0 "[ ]" 4
34 2 2 DC H2' 3 5 DT H3 4.700 3.200 4.700 4.352 4.352 4.352 . 0 0 "[ ]" 4
35 3 5 DT H3 4 2 DC Q4 3.700 2.300 3.700 3.728 3.728 3.728 0.028 1 0 "[ ]" 4
36 1 5 DT H3 2 2 DC Q4 3.700 2.300 3.700 3.726 3.726 3.726 0.026 1 0 "[ ]" 4
37 1 5 DT H3 4 2 DC H5 4.700 3.200 4.700 5.485 5.485 5.485 0.785 1 1 [+] 4
38 2 2 DC H5 3 5 DT H3 4.700 3.200 4.700 5.366 5.366 5.366 0.666 1 1 [+] 4
39 3 5 DT H6 4 2 DC H5 4.700 3.300 4.700 4.937 4.937 4.937 0.237 1 0 "[ ]" 4
40 1 5 DT H6 2 2 DC H5 4.700 3.300 4.700 4.921 4.921 4.921 0.221 1 0 "[ ]" 4
41 1 5 DT H3 4 2 DC N3 3.700 . 4.200 3.397 3.397 3.397 . 0 0 "[ ]" 4
42 2 2 DC N3 3 5 DT H3 3.700 . 4.200 3.243 3.243 3.243 . 0 0 "[ ]" 4
43 2 2 DC H1' 3 6 DC H1' 3.700 2.300 3.700 3.801 3.801 3.801 0.101 1 0 "[ ]" 4
44 1 6 DC H1' 4 2 DC H1' 3.700 2.300 3.700 3.784 3.784 3.784 0.084 1 0 "[ ]" 4
45 3 6 DC Q4 4 2 DC N3 3.700 . 4.200 3.408 3.408 3.408 . 0 0 "[ ]" 4
46 1 6 DC H41 2 2 DC N3 3.700 . 4.200 4.589 4.589 4.589 0.389 1 0 "[ ]" 4
47 1 6 DC N3 4 2 DC N3 3.700 . 4.200 3.370 3.370 3.370 . 0 0 "[ ]" 4
48 1 6 DC N3 2 2 DC N3 3.700 . 4.200 3.729 3.729 3.729 . 0 0 "[ ]" 4
49 2 2 DC N3 3 6 DC N3 3.700 . 4.200 3.605 3.605 3.605 . 0 0 "[ ]" 4
50 3 6 DC N3 4 2 DC N3 3.700 . 4.200 3.742 3.742 3.742 . 0 0 "[ ]" 4
51 1 2 DC H1' 1 3 DT H3 4.700 3.200 4.700 4.953 4.953 4.953 0.253 1 0 "[ ]" 4
52 3 2 DC H1' 3 3 DT H3 4.700 3.200 4.700 5.003 5.003 5.003 0.303 1 0 "[ ]" 4
53 3 4 DC Q4 4 3 DT H3 3.700 2.800 4.200 5.495 5.495 5.495 1.295 1 1 [+] 4
54 1 4 DC Q4 2 3 DT H3 3.700 2.800 4.200 5.349 5.349 5.349 1.149 1 1 [+] 4
55 1 4 DC Q4 2 3 DT H1' 2.700 . 2.700 2.448 2.448 2.448 . 0 0 "[ ]" 4
56 3 4 DC Q4 4 3 DT H1' 2.700 . 2.700 2.368 2.368 2.368 . 0 0 "[ ]" 4
57 3 4 DC H5 4 3 DT H3 2.700 . 2.700 3.604 3.604 3.604 0.904 1 1 [+] 4
58 1 4 DC H5 2 3 DT H3 2.700 . 2.700 3.408 3.408 3.408 0.708 1 1 [+] 4
59 1 3 DT H3 4 4 DC H2'' 4.700 3.200 4.700 4.592 4.592 4.592 . 0 0 "[ ]" 4
60 2 4 DC H2'' 3 3 DT H3 4.700 3.200 4.700 4.660 4.660 4.660 . 0 0 "[ ]" 4
61 3 3 DT H3 4 4 DC Q4 3.700 2.300 3.700 4.175 4.175 4.175 0.475 1 0 "[ ]" 4
62 1 3 DT H3 2 4 DC Q4 3.700 2.300 3.700 4.065 4.065 4.065 0.365 1 0 "[ ]" 4
63 1 3 DT H3 2 4 DC N3 3.700 . 4.200 4.254 4.254 4.254 0.054 1 0 "[ ]" 4
64 3 3 DT H3 4 4 DC N3 3.700 . 4.200 4.248 4.248 4.248 0.048 1 0 "[ ]" 4
65 2 4 DC H1' 3 4 DC H1' 3.700 2.300 3.700 2.488 2.488 2.488 . 0 0 "[ ]" 4
66 1 4 DC H1' 4 4 DC H1' 3.700 2.300 3.700 2.958 2.958 2.958 . 0 0 "[ ]" 4
67 3 4 DC H2'' 3 5 DT H6 3.700 2.300 3.700 3.494 3.494 3.494 . 0 0 "[ ]" 4
68 1 4 DC H2'' 1 5 DT H6 3.700 2.300 3.700 3.446 3.446 3.446 . 0 0 "[ ]" 4
69 3 4 DC H3' 3 5 DT H6 3.700 2.300 3.700 2.916 2.916 2.916 . 0 0 "[ ]" 4
70 1 4 DC H3' 1 5 DT H6 3.700 2.300 3.700 2.982 2.982 2.982 . 0 0 "[ ]" 4
71 1 2 DC Q4 2 5 DT H3 3.700 3.700 4.200 5.375 5.375 5.375 1.175 1 1 [+] 4
72 3 2 DC Q4 4 5 DT H3 3.700 3.700 4.200 5.718 5.718 5.718 1.518 1 1 [+] 4
73 1 2 DC H5 2 5 DT H3 3.700 2.300 4.200 3.421 3.421 3.421 . 0 0 "[ ]" 4
74 3 2 DC H5 4 5 DT H3 3.700 2.300 4.200 3.722 3.722 3.722 . 0 0 "[ ]" 4
75 1 2 DC H6 2 5 DT H3 4.700 3.700 5.200 3.398 3.398 3.398 0.302 1 0 "[ ]" 4
76 3 2 DC H6 4 5 DT H3 4.700 3.700 5.200 3.309 3.309 3.309 0.391 1 0 "[ ]" 4
77 2 6 DC H1' 3 2 DC H1' 3.700 2.300 3.700 3.486 3.486 3.486 . 0 0 "[ ]" 4
78 1 2 DC H1' 4 6 DC H1' 3.700 2.300 3.700 3.703 3.703 3.703 0.003 1 0 "[ ]" 4
79 2 5 DT H1' 2 6 DC H5 3.700 2.300 3.700 2.275 2.275 2.275 0.025 1 0 "[ ]" 4
80 4 5 DT H1' 4 6 DC H5 3.700 2.300 3.700 2.251 2.251 2.251 0.049 1 0 "[ ]" 4
81 4 5 DT H1' 4 6 DC H6 3.700 2.300 3.700 3.773 3.773 3.773 0.073 1 0 "[ ]" 4
82 2 5 DT H1' 2 6 DC H6 3.700 2.300 3.700 3.747 3.747 3.747 0.047 1 0 "[ ]" 4
83 1 5 DT H3' 1 6 DC H5 4.700 3.200 4.700 4.781 4.781 4.781 0.081 1 0 "[ ]" 4
84 3 5 DT H3' 3 6 DC H5 4.700 3.200 4.700 4.767 4.767 4.767 0.067 1 0 "[ ]" 4
85 1 1 MCY C5A 2 7 DC H5 2.700 . 3.200 3.256 3.256 3.256 0.056 1 0 "[ ]" 4
86 3 1 MCY C5A 4 7 DC H5 2.700 . 3.200 3.231 3.231 3.231 0.031 1 0 "[ ]" 4
87 2 7 DC H1' 3 1 MCY H1' 3.700 2.300 3.700 3.034 3.034 3.034 . 0 0 "[ ]" 4
88 1 1 MCY H1' 4 7 DC H1' 3.700 2.300 3.700 2.656 2.656 2.656 . 0 0 "[ ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 26
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 0.495
_Distance_constraint_stats_list.Viol_max 0.092
_Distance_constraint_stats_list.Viol_rms 0.0221
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0190
_Distance_constraint_stats_list.Viol_average_violations_only 0.0275
_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 1 MCY 0.000 0.000 . 0 "[ ]"
1 2 DC 0.021 0.015 1 0 "[ ]"
1 4 DC 0.139 0.092 1 0 "[ ]"
1 6 DC 0.032 0.027 1 0 "[ ]"
1 7 DC 0.073 0.037 1 0 "[ ]"
2 1 MCY 0.000 0.000 . 0 "[ ]"
2 2 DC 0.093 0.049 1 0 "[ ]"
2 4 DC 0.113 0.049 1 0 "[ ]"
2 6 DC 0.001 0.001 1 0 "[ ]"
2 7 DC 0.023 0.015 1 0 "[ ]"
3 1 MCY 0.000 0.000 . 0 "[ ]"
3 2 DC 0.021 0.015 1 0 "[ ]"
3 4 DC 0.139 0.092 1 0 "[ ]"
3 6 DC 0.032 0.027 1 0 "[ ]"
3 7 DC 0.073 0.037 1 0 "[ ]"
4 1 MCY 0.000 0.000 . 0 "[ ]"
4 2 DC 0.093 0.049 1 0 "[ ]"
4 4 DC 0.113 0.049 1 0 "[ ]"
4 6 DC 0.001 0.001 1 0 "[ ]"
4 7 DC 0.023 0.015 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 1 MCY N3 3 1 MCY N3 2.760 2.660 2.860 2.752 2.752 2.752 . 0 0 "[ ]" 5
2 1 2 DC N3 3 2 DC N3 2.760 2.660 2.860 2.715 2.715 2.715 . 0 0 "[ ]" 5
3 1 2 DC Q4 3 2 DC O2 1.740 . 1.840 1.855 1.855 1.855 0.015 1 0 "[ ]" 5
4 1 2 DC O2 3 2 DC Q4 1.740 . 1.840 1.846 1.846 1.846 0.006 1 0 "[ ]" 5
5 1 4 DC N3 3 4 DC N3 2.760 2.660 2.860 2.638 2.638 2.638 0.022 1 0 "[ ]" 5
6 1 4 DC Q4 3 4 DC O2 1.740 . 1.840 1.865 1.865 1.865 0.025 1 0 "[ ]" 5
7 1 4 DC O2 3 4 DC Q4 1.740 . 1.840 1.932 1.932 1.932 0.092 1 0 "[ ]" 5
8 1 6 DC N3 3 6 DC N3 2.760 2.660 2.860 2.755 2.755 2.755 . 0 0 "[ ]" 5
9 1 6 DC H42 3 6 DC O2 1.740 . 1.840 1.867 1.867 1.867 0.027 1 0 "[ ]" 5
10 1 6 DC O2 3 6 DC Q4 1.740 . 1.840 1.846 1.846 1.846 0.006 1 0 "[ ]" 5
11 1 7 DC N3 3 7 DC N3 2.760 2.660 2.860 2.721 2.721 2.721 . 0 0 "[ ]" 5
12 1 7 DC H42 3 7 DC O2 1.740 . 1.840 1.877 1.877 1.877 0.037 1 0 "[ ]" 5
13 1 7 DC O2 3 7 DC H41 1.740 . 1.840 1.876 1.876 1.876 0.036 1 0 "[ ]" 5
14 2 1 MCY N3 4 1 MCY N3 2.760 2.660 2.860 2.731 2.731 2.731 . 0 0 "[ ]" 5
15 2 2 DC N3 4 2 DC N3 2.760 2.660 2.860 2.642 2.642 2.642 0.018 1 0 "[ ]" 5
16 2 2 DC Q4 4 2 DC O2 1.740 . 1.840 1.866 1.866 1.866 0.026 1 0 "[ ]" 5
17 2 2 DC O2 4 2 DC Q4 1.740 . 1.840 1.889 1.889 1.889 0.049 1 0 "[ ]" 5
18 2 4 DC N3 4 4 DC N3 2.760 2.660 2.860 2.611 2.611 2.611 0.049 1 0 "[ ]" 5
19 2 4 DC Q4 4 4 DC O2 1.740 . 1.840 1.874 1.874 1.874 0.034 1 0 "[ ]" 5
20 2 4 DC O2 4 4 DC Q4 1.740 . 1.840 1.870 1.870 1.870 0.030 1 0 "[ ]" 5
21 2 6 DC N3 4 6 DC N3 2.760 2.660 2.860 2.718 2.718 2.718 . 0 0 "[ ]" 5
22 2 6 DC Q4 4 6 DC O2 1.740 . 1.840 1.841 1.841 1.841 0.001 1 0 "[ ]" 5
23 2 6 DC O2 4 6 DC Q4 1.740 . 1.840 1.837 1.837 1.837 . 0 0 "[ ]" 5
24 2 7 DC N3 4 7 DC N3 2.760 2.660 2.860 2.828 2.828 2.828 . 0 0 "[ ]" 5
25 2 7 DC H42 4 7 DC O2 1.740 . 1.840 1.847 1.847 1.847 0.007 1 0 "[ ]" 5
26 2 7 DC O2 4 7 DC H41 1.740 . 1.840 1.855 1.855 1.855 0.015 1 0 "[ ]" 5
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 4:52:13 AM GMT (wattos1)