NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409301 |
1ze7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ze7
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 108
_Distance_constraint_stats_list.Viol_count 968
_Distance_constraint_stats_list.Viol_total 9172.109
_Distance_constraint_stats_list.Viol_max 2.360
_Distance_constraint_stats_list.Viol_rms 0.3490
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2123
_Distance_constraint_stats_list.Viol_average_violations_only 0.4738
_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 ASP 10.147 0.675 19 6 "[ * .-* 1 * . * +2]"
1 3 ALA 33.796 1.220 17 20 [****************+**-]
1 4 GLU 54.011 1.430 7 20 [******+*****-*******]
1 5 PHE 33.410 1.344 17 8 "[ * * *1*- ** + 2]"
1 6 ARG 55.840 1.111 8 20 [*******+*****-******]
1 7 HIS 20.529 1.098 6 9 "[ **+***1- ** 2]"
1 8 ASP 20.397 1.142 18 9 "[ ***. *-*1 ** + 2]"
1 9 SER 9.762 0.493 1 0 "[ . 1 . 2]"
1 10 GLY 11.313 1.142 18 5 "[ *- . * 1 *. + 2]"
1 11 TYR 41.124 1.185 3 18 "[**+***** 1**********]"
1 12 GLU 51.853 2.271 19 20 [************-*****+*]
1 13 VAL 129.482 2.360 14 20 [*************+*****-]
1 14 HIS 95.589 2.360 14 20 [***********-*+******]
1 15 HIS 42.667 1.227 7 18 "[******+* **-*** ****]"
1 16 GLN 53.814 1.526 8 20 [*******+********-***]
1 17 LYS 8.941 1.051 13 5 "[ . 1 *+*. -* 2]"
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 ASP H 1 2 ASP QB 3.300 2.800 4.000 2.449 2.125 2.666 0.675 19 6 "[ * .-* 1 * . * +2]" 1
2 1 2 ASP HA 1 2 ASP HB3 3.400 2.700 4.100 2.744 2.415 3.081 0.285 18 0 "[ . 1 . 2]" 1
3 1 2 ASP HA 1 2 ASP HB2 3.400 2.700 4.100 2.835 2.455 3.080 0.245 6 0 "[ . 1 . 2]" 1
4 1 3 ALA H 1 3 ALA MB 3.700 3.200 4.200 2.201 2.159 2.276 1.041 7 20 [******+**-**********] 1
5 1 4 GLU H 1 4 GLU HA 3.100 2.500 3.700 2.854 2.787 2.902 . 0 0 "[ . 1 . 2]" 1
6 1 4 GLU H 1 4 GLU QG 3.800 3.000 4.600 2.737 2.010 4.074 0.990 4 12 "[ * +. * ***- **** *]" 1
7 1 4 GLU HA 1 4 GLU QG 4.000 3.600 4.400 2.579 2.170 3.446 1.430 7 18 "[****.*+********** -*]" 1
8 1 5 PHE H 1 5 PHE HA 3.100 2.500 3.700 2.861 2.761 2.933 . 0 0 "[ . 1 . 2]" 1
9 1 5 PHE H 1 5 PHE QB 2.900 2.400 3.500 2.264 1.996 2.710 0.404 18 0 "[ . 1 . 2]" 1
10 1 5 PHE H 1 5 PHE QD 4.200 3.500 4.900 3.675 2.156 4.434 1.344 17 4 "[ . -1* * + 2]" 1
11 1 5 PHE HA 1 5 PHE QB 2.900 2.300 3.500 2.487 2.426 2.546 . 0 0 "[ . 1 . 2]" 1
12 1 5 PHE HA 1 5 PHE QE 4.800 4.000 5.600 4.571 4.380 4.700 . 0 0 "[ . 1 . 2]" 1
13 1 5 PHE QB 1 5 PHE QD 3.100 2.600 3.600 2.143 2.137 2.164 0.463 9 0 "[ . 1 . 2]" 1
14 1 5 PHE QB 1 5 PHE QE 4.600 3.900 5.400 3.977 3.971 3.988 . 0 0 "[ . 1 . 2]" 1
15 1 6 ARG H 1 6 ARG HA 3.100 2.500 3.700 2.851 2.739 2.898 . 0 0 "[ . 1 . 2]" 1
16 1 6 ARG H 1 6 ARG QB 3.100 2.600 3.600 2.425 2.002 2.714 0.598 1 2 "[+- . 1 . 2]" 1
17 1 6 ARG H 1 6 ARG QG 3.400 2.800 4.100 3.231 2.345 4.133 0.455 4 0 "[ . 1 . 2]" 1
18 1 6 ARG HA 1 6 ARG QG 3.300 2.700 4.000 2.302 2.151 2.668 0.549 11 2 "[ .- 1+ . 2]" 1
19 1 6 ARG QB 1 6 ARG QD 3.500 3.100 4.100 2.234 2.106 2.706 0.994 3 19 "[**+*************- **]" 1
20 1 6 ARG QB 1 6 ARG HE 4.200 3.500 4.900 3.500 2.389 4.228 1.111 8 5 "[ . + 1- * ** 2]" 1
21 1 6 ARG HE 1 6 ARG HG3 4.000 3.200 4.800 3.219 2.511 4.081 0.689 10 4 "[ .-* + *. 2]" 1
22 1 6 ARG HE 1 6 ARG HG2 4.000 3.200 4.800 3.066 2.412 4.045 0.788 18 8 "[ *. * *- *.* +*2]" 1
23 1 7 HIS H 1 7 HIS HA 3.200 2.600 3.800 2.869 2.793 2.925 . 0 0 "[ . 1 . 2]" 1
24 1 7 HIS H 1 7 HIS QB 3.100 2.600 3.700 2.713 2.382 3.305 0.218 13 0 "[ . 1 . 2]" 1
25 1 7 HIS HA 1 7 HIS QB 3.000 2.500 3.600 2.341 2.160 2.545 0.340 7 0 "[ . 1 . 2]" 1
26 1 7 HIS HA 1 7 HIS HD2 3.800 3.000 4.600 3.975 2.421 4.775 0.579 5 2 "[ + 1- . 2]" 1
27 1 8 ASP H 1 8 ASP HA 3.300 2.600 4.000 2.799 2.700 2.917 . 0 0 "[ . 1 . 2]" 1
28 1 8 ASP H 1 8 ASP QB 3.100 2.500 3.700 2.444 2.171 3.074 0.329 20 0 "[ . 1 . 2]" 1
29 1 9 SER H 1 9 SER HA 3.100 2.500 3.700 2.815 2.758 2.914 . 0 0 "[ . 1 . 2]" 1
30 1 9 SER H 1 9 SER QB 3.100 2.500 3.700 2.439 2.202 3.166 0.298 4 0 "[ . 1 . 2]" 1
31 1 11 TYR H 1 11 TYR HA 3.000 2.400 3.600 2.906 2.867 2.943 . 0 0 "[ . 1 . 2]" 1
32 1 11 TYR H 1 11 TYR QB 2.800 2.400 3.400 2.547 2.156 2.670 0.244 8 0 "[ . 1 . 2]" 1
33 1 11 TYR H 1 11 TYR QD 3.900 3.200 4.600 4.321 4.094 4.423 . 0 0 "[ . 1 . 2]" 1
34 1 11 TYR HA 1 11 TYR QB 2.800 2.200 3.400 2.488 2.439 2.542 . 0 0 "[ . 1 . 2]" 1
35 1 11 TYR HA 1 11 TYR QD 3.200 2.600 3.800 3.059 2.824 3.190 . 0 0 "[ . 1 . 2]" 1
36 1 11 TYR HA 1 11 TYR QE 4.800 4.000 5.600 4.735 4.612 4.850 . 0 0 "[ . 1 . 2]" 1
37 1 11 TYR HB3 1 11 TYR QD 3.100 2.600 3.600 2.442 2.350 2.529 0.250 16 0 "[ . 1 . 2]" 1
38 1 11 TYR HB2 1 11 TYR QD 3.100 2.600 3.600 2.398 2.333 2.498 0.267 6 0 "[ . 1 . 2]" 1
39 1 11 TYR QB 1 11 TYR QE 4.600 3.800 5.400 4.007 4.006 4.008 . 0 0 "[ . 1 . 2]" 1
40 1 12 GLU H 1 12 GLU QB 3.200 2.600 3.800 2.440 2.082 3.271 0.518 11 2 "[ . 1+ - . 2]" 1
41 1 12 GLU H 1 12 GLU QG 3.700 3.100 4.300 3.486 2.153 4.116 0.947 5 3 "[ + *-1 . 2]" 1
42 1 12 GLU HA 1 12 GLU QB 3.000 2.400 3.600 2.511 2.192 2.566 0.208 8 0 "[ . 1 . 2]" 1
43 1 12 GLU HA 1 12 GLU QG 3.500 2.900 4.100 2.353 2.157 3.311 0.743 7 18 "[****.*+ *-**********]" 1
44 1 13 VAL HA 1 13 VAL HB 3.000 2.400 3.600 2.679 2.440 3.025 . 0 0 "[ . 1 . 2]" 1
45 1 13 VAL HA 1 13 VAL QG 3.700 3.100 4.200 2.168 2.117 2.289 0.983 7 20 [******+-************] 1
46 1 14 HIS H 1 14 HIS HA 3.400 2.700 4.100 2.854 2.806 2.931 . 0 0 "[ . 1 . 2]" 1
47 1 14 HIS H 1 14 HIS HB2 3.000 2.400 3.600 2.540 2.344 2.837 0.056 11 0 "[ . 1 . 2]" 1
48 1 14 HIS H 1 14 HIS HB3 3.500 2.800 4.200 3.628 3.535 3.869 . 0 0 "[ . 1 . 2]" 1
49 1 14 HIS HA 1 14 HIS HB2 3.500 2.800 4.200 3.028 3.015 3.032 . 0 0 "[ . 1 . 2]" 1
50 1 14 HIS HA 1 14 HIS HB3 2.900 2.300 3.500 2.488 2.394 2.590 . 0 0 "[ . 1 . 2]" 1
51 1 14 HIS HA 1 14 HIS HD2 4.000 3.200 4.800 2.975 2.413 3.741 0.787 9 9 "[ - ** +* **** 2]" 1
52 1 14 HIS HB3 1 14 HIS HD2 3.700 3.000 4.400 3.711 3.018 4.002 . 0 0 "[ . 1 . 2]" 1
53 1 15 HIS H 1 15 HIS HA 3.500 2.800 4.200 2.903 2.829 2.916 . 0 0 "[ . 1 . 2]" 1
54 1 15 HIS H 1 15 HIS QB 3.500 2.800 4.200 2.297 2.205 2.347 0.595 5 6 "[ +** * *. -2]" 1
55 1 15 HIS HA 1 15 HIS QB 3.100 2.600 3.600 2.358 2.328 2.421 0.272 19 0 "[ . 1 . 2]" 1
56 1 15 HIS QB 1 15 HIS HD2 3.100 2.500 3.700 2.700 2.650 3.265 . 0 0 "[ . 1 . 2]" 1
57 1 16 GLN H 1 16 GLN HA 3.600 2.900 4.300 2.808 2.751 2.901 0.149 9 0 "[ . 1 . 2]" 1
58 1 16 GLN H 1 16 GLN QB 3.500 3.200 4.200 2.370 2.124 2.655 1.076 4 20 [***+***-************] 1
59 1 16 GLN H 1 16 GLN QG 4.200 3.500 5.000 2.653 1.974 4.028 1.526 8 14 "[** -**+ ** **.****2]" 1
60 1 17 LYS H 1 17 LYS QB 3.200 2.700 3.800 2.637 2.180 3.293 0.520 18 2 "[ . 1 - . + 2]" 1
61 1 3 ALA HA 1 4 GLU H 2.800 2.200 3.400 3.073 2.205 3.609 0.209 7 0 "[ . 1 . 2]" 1
62 1 3 ALA MB 1 4 GLU H 4.100 3.400 4.800 2.798 2.180 3.494 1.220 17 12 "[* ** * * ** * +**-]" 1
63 1 4 GLU H 1 5 PHE H 3.500 2.800 4.200 3.292 2.329 4.578 0.471 20 0 "[ . 1 . 2]" 1
64 1 4 GLU HA 1 5 PHE H 2.600 2.100 3.100 2.993 2.241 3.561 0.461 8 0 "[ . 1 . 2]" 1
65 1 4 GLU QB 1 5 PHE H 3.700 3.100 4.300 3.335 2.406 4.077 0.694 14 3 "[ * . 1 - +. 2]" 1
66 1 5 PHE HA 1 6 ARG H 2.600 2.100 3.100 2.665 2.196 3.464 0.364 17 0 "[ . 1 . 2]" 1
67 1 5 PHE QB 1 6 ARG H 3.800 3.500 4.100 3.635 3.036 4.072 0.464 17 0 "[ . 1 . 2]" 1
68 1 5 PHE QD 1 6 ARG H 4.000 3.200 4.800 4.196 2.397 4.884 0.803 5 1 "[ + 1 . 2]" 1
69 1 6 ARG H 1 7 HIS H 3.700 3.000 4.400 4.206 1.902 4.652 1.098 6 2 "[ .+ 1 -. 2]" 1
70 1 6 ARG HA 1 7 HIS H 2.700 2.200 3.200 2.513 2.226 3.621 0.421 6 0 "[ . 1 . 2]" 1
71 1 6 ARG QB 1 7 HIS HD2 4.600 3.800 5.400 5.003 2.772 5.378 1.028 14 1 "[ . 1 +. 2]" 1
72 1 7 HIS HA 1 8 ASP H 2.600 2.100 3.100 2.831 2.188 3.469 0.369 19 0 "[ . 1 . 2]" 1
73 1 7 HIS QB 1 8 ASP H 3.600 3.000 4.200 3.078 2.151 3.872 0.849 15 5 "[ *. *-*1 + 2]" 1
74 1 8 ASP HA 1 9 SER H 2.700 2.200 3.200 3.103 2.253 3.587 0.387 17 0 "[ . 1 . 2]" 1
75 1 8 ASP QB 1 9 SER H 3.200 2.600 3.800 3.181 2.651 3.683 . 0 0 "[ . 1 . 2]" 1
76 1 9 SER HA 1 10 GLY H 2.900 2.300 3.500 3.248 2.614 3.557 0.057 17 0 "[ . 1 . 2]" 1
77 1 10 GLY H 1 11 TYR H 3.100 2.500 3.700 2.640 1.904 3.583 0.596 18 2 "[ - . 1 . + 2]" 1
78 1 10 GLY QA 1 11 TYR H 3.000 2.500 3.500 2.701 2.431 2.866 0.069 14 0 "[ . 1 . 2]" 1
79 1 11 TYR H 1 12 GLU H 3.200 2.600 3.800 4.318 4.012 4.551 0.751 8 12 "[ - ****+ 1 ******2]" 1
80 1 11 TYR QB 1 12 GLU H 3.500 2.800 4.000 3.588 3.118 3.954 . 0 0 "[ . 1 . 2]" 1
81 1 11 TYR QD 1 12 GLU H 3.800 3.000 4.600 3.137 2.479 3.760 0.521 8 1 "[ . + 1 . 2]" 1
82 1 12 GLU HA 1 13 VAL H 2.500 . 3.000 2.417 2.323 2.553 . 0 0 "[ . 1 . 2]" 1
83 1 12 GLU HA 1 13 VAL QG 5.000 4.200 5.800 3.810 3.232 4.142 0.968 3 7 "[ *+** * 1 . *-]" 1
84 1 12 GLU QB 1 13 VAL H 3.400 2.700 4.100 2.892 2.321 3.383 0.379 5 0 "[ . 1 . 2]" 1
85 1 12 GLU QG 1 13 VAL H 4.700 4.100 5.300 3.542 1.829 3.990 2.271 19 4 "[ -. * 1 . +*]" 1
86 1 13 VAL HA 1 14 HIS H 2.500 . 3.000 2.929 2.301 3.332 0.332 2 0 "[ . 1 . 2]" 1
87 1 13 VAL HB 1 14 HIS H 3.500 2.800 4.200 4.453 4.306 4.653 0.453 8 0 "[ . 1 . 2]" 1
88 1 13 VAL QG 1 14 HIS H 4.500 4.200 5.200 3.352 2.907 3.763 1.293 2 18 "[*+ **-*************]" 1
89 1 13 VAL QG 1 14 HIS HA 5.300 4.400 6.200 3.541 3.243 4.040 1.157 15 18 "[** **-*******+*****]" 1
90 1 13 VAL QG 1 14 HIS HD2 5.100 4.800 5.900 3.196 2.440 4.391 2.360 14 19 [****.********+*****-] 1
91 1 14 HIS H 1 15 HIS H 3.900 3.100 4.700 2.400 1.873 2.796 1.227 7 15 "[***** +* 1*-* * ****]" 1
92 1 14 HIS HA 1 15 HIS H 3.200 2.600 3.800 3.613 3.567 3.642 . 0 0 "[ . 1 . 2]" 1
93 1 14 HIS HB3 1 15 HIS H 4.300 3.400 5.200 3.641 3.191 4.050 0.209 20 0 "[ . 1 . 2]" 1
94 1 14 HIS HB3 1 15 HIS QB 3.700 3.000 4.400 4.369 3.868 4.802 0.402 2 0 "[ . 1 . 2]" 1
95 1 15 HIS HA 1 16 GLN H 3.100 2.500 3.700 2.271 2.187 2.429 0.313 14 0 "[ . 1 . 2]" 1
96 1 15 HIS QB 1 16 GLN H 4.700 4.100 5.300 3.703 3.427 4.020 0.673 13 7 "[ ** 1**+ - *2]" 1
97 1 16 GLN H 1 17 LYS H 4.000 3.200 4.800 4.500 2.969 4.663 0.231 13 0 "[ . 1 . 2]" 1
98 1 16 GLN QB 1 17 LYS H 4.000 3.200 4.800 3.130 2.149 3.944 1.051 13 3 "[ . 1 +*. - 2]" 1
99 1 2 ASP QB 1 5 PHE H 4.800 3.800 5.800 5.202 3.838 5.991 0.191 11 0 "[ . 1 . 2]" 1
100 1 7 HIS HA 1 9 SER H 4.500 3.600 5.400 4.224 3.107 5.881 0.493 1 0 "[ . 1 . 2]" 1
101 1 8 ASP HA 1 10 GLY H 4.500 3.600 5.400 3.598 3.262 4.267 0.338 11 0 "[ . 1 . 2]" 1
102 1 8 ASP QB 1 10 GLY H 4.900 3.900 5.900 4.021 2.758 4.852 1.142 18 5 "[ *- . * 1 *. + 2]" 1
103 1 9 SER HA 1 11 TYR H 4.200 3.400 5.000 4.249 3.748 5.016 0.016 14 0 "[ . 1 . 2]" 1
104 1 11 TYR QD 1 13 VAL HA 3.800 3.000 4.600 3.766 3.467 4.135 . 0 0 "[ . 1 . 2]" 1
105 1 11 TYR QD 1 13 VAL QG 5.800 4.800 6.600 4.373 3.615 5.049 1.185 3 7 "[ *+*- * 1 . **]" 1
106 1 11 TYR QE 1 13 VAL HA 4.000 3.200 4.800 3.324 2.857 3.931 0.343 1 0 "[ . 1 . 2]" 1
107 1 11 TYR QE 1 13 VAL QG 5.100 4.600 6.100 4.264 3.895 5.000 0.705 11 6 "[* - . * 1+** . 2]" 1
108 1 11 TYR QD 1 15 HIS QB 4.700 3.900 5.500 4.849 4.226 5.299 . 0 0 "[ . 1 . 2]" 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 19
_Distance_constraint_stats_list.Viol_count 165
_Distance_constraint_stats_list.Viol_total 3697.652
_Distance_constraint_stats_list.Viol_max 8.941
_Distance_constraint_stats_list.Viol_rms 1.6300
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4865
_Distance_constraint_stats_list.Viol_average_violations_only 1.1205
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 145.613 8.941 20 20 [********-**********+]
1 5 PHE 1.376 0.098 6 0 "[ . 1 . 2]"
1 6 ARG 12.845 0.993 11 13 "[** ** ***+ ***- *]"
1 7 HIS 13.576 0.993 11 13 "[** ** ***+ ***- *]"
1 9 SER 9.268 0.615 15 3 "[ . 1 + - *2]"
1 10 GLY 7.995 0.615 15 3 "[ . 1 + - *2]"
1 11 TYR 1.376 0.098 6 0 "[ . 1 . 2]"
1 12 GLU 146.277 8.941 20 20 [********-**********+]
1 13 VAL 25.879 0.872 8 20 [*******+********-***]
1 14 HIS 17.482 0.872 8 19 [*******+******.*-***]
1 15 HIS 145.716 8.941 20 20 [********-**********+]
1 16 GLN 0.442 0.072 12 0 "[ . 1 . 2]"
1 17 LYS 12.211 0.993 11 12 "[* ** ***+ ***- *]"
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 13 VAL H 1 13 VAL QG 2.900 2.700 3.500 2.077 1.828 2.205 0.872 8 19 [*******+******.*-***] 2
2 1 6 ARG QB 1 7 HIS H 3.200 2.600 3.800 2.870 2.007 3.623 0.593 20 1 "[ . 1 . +]" 2
3 1 6 ARG QG 1 7 HIS H 3.900 3.100 4.600 2.824 2.107 3.780 0.993 11 12 "[* ** ***+ ***- *]" 2
4 1 12 GLU QB 1 13 VAL H 2.800 2.200 3.400 2.288 2.111 2.604 0.089 5 0 "[ . 1 . 2]" 2
5 1 3 ALA H 1 12 GLU QB 2.900 2.300 3.500 2.438 2.081 3.256 0.219 11 0 "[ . 1 . 2]" 2
6 1 9 SER QB 1 10 GLY H 2.400 . 2.900 2.372 2.172 2.476 . 0 0 "[ . 1 . 2]" 2
7 1 16 GLN HA 1 17 LYS H 2.800 2.200 3.400 2.226 2.128 2.753 0.072 12 0 "[ . 1 . 2]" 2
8 1 3 ALA HA 1 15 HIS HE1 3.900 3.100 4.700 11.917 7.017 13.641 8.941 20 20 [********-**********+] 2
9 1 3 ALA H 1 3 ALA HA 2.800 2.200 3.400 2.562 2.532 2.597 . 0 0 "[ . 1 . 2]" 2
10 1 5 PHE HA 1 5 PHE QD 2.900 2.300 3.500 2.698 2.202 3.097 0.098 6 0 "[ . 1 . 2]" 2
11 1 6 ARG QB 1 6 ARG QG 2.400 . 2.900 1.868 1.822 1.901 0.078 18 0 "[ . 1 . 2]" 2
12 1 9 SER HA 1 10 GLY QA 3.200 2.600 3.800 4.200 3.992 4.415 0.615 15 3 "[ . 1 + - *2]" 2
13 1 6 ARG HA 1 6 ARG QD 3.500 2.800 4.200 3.431 2.129 3.905 0.671 10 2 "[ - . + . 2]" 2
14 1 5 PHE HA 1 5 PHE QB 2.500 . 3.000 2.215 2.180 2.255 . 0 0 "[ . 1 . 2]" 2
15 1 13 VAL H 1 14 HIS H 3.700 3.000 4.400 3.107 2.626 4.104 0.374 2 0 "[ . 1 . 2]" 2
16 1 5 PHE QB 1 5 PHE QD 2.700 2.200 3.200 2.139 2.127 2.162 0.073 18 0 "[ . 1 . 2]" 2
17 1 2 ASP HA 1 3 ALA H 2.300 . 2.800 2.164 2.030 2.468 . 0 0 "[ . 1 . 2]" 2
18 1 12 GLU HA 1 12 GLU QB 2.600 2.100 3.100 2.146 1.942 2.252 0.158 8 0 "[ . 1 . 2]" 2
19 1 9 SER QB 1 13 VAL H 3.200 2.600 3.800 2.863 2.829 2.879 . 0 0 "[ . 1 . 2]" 2
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