NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467885 |
2kjo   |
16333 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kjo
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 213
_Distance_constraint_stats_list.Viol_count 2132
_Distance_constraint_stats_list.Viol_total 17713.777
_Distance_constraint_stats_list.Viol_max 5.644
_Distance_constraint_stats_list.Viol_rms 0.4444
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2079
_Distance_constraint_stats_list.Viol_average_violations_only 0.4154
_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 3 ALA 30.809 1.621 12 12 "[*-**.* * 1*+ ** **]"
1 4 LEU 59.361 1.684 15 20 [*********-****+*****]
1 5 LEU 72.757 1.777 17 20 [-***************+***]
1 6 ALA 60.147 1.777 17 20 [************-***+***]
1 7 LEU 61.411 3.319 6 20 [*****+*******-******]
1 8 ALA 101.540 3.314 14 20 [*************+*****-]
1 9 LEU 80.975 2.387 11 20 [**********+********-]
1 10 HIS 171.898 3.319 6 20 [*****+********-*****]
1 11 HIS 94.510 2.387 11 20 [**********+********-]
1 12 LEU 103.928 5.644 4 19 "[***+* *************-]"
1 13 ALA 41.783 1.921 17 16 "[ ** * -* *******+***]"
1 14 HIS 124.669 5.644 4 20 [***+**-*************]
1 15 LEU 57.784 1.500 7 19 "[-*****+**** ********]"
1 16 ALA 52.795 1.214 6 20 [*****+*********-****]
1 17 LEU 64.396 1.698 5 20 [****+********-******]
1 18 HIS 105.501 1.698 5 20 [****+**-************]
1 19 LEU 62.120 1.275 8 20 [*******+************]
1 20 ALA 26.204 1.070 16 7 "[ * *1* - .+ **]"
1 21 LEU 22.954 1.178 18 7 "[ * .* *-1 * . +*2]"
1 22 ALA 43.176 1.349 8 18 "[*** ***+**** **-****]"
1 23 LEU 20.536 0.794 10 2 "[ . + . -]"
1 24 LYS 33.218 1.502 3 10 "[ *+-.* *** * . **2]"
1 25 LYS 39.192 1.797 12 14 "[* ******1 + **-***2]"
1 26 ALA 25.395 1.797 12 12 "[* ******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 3 ALA HA 1 4 LEU H 3.400 3.100 3.700 2.672 2.229 3.448 0.871 6 8 "[- *.+ * 1 * .* **]" 1
2 1 3 ALA HA 1 6 ALA H 3.100 2.800 3.400 3.796 3.149 5.021 1.621 12 6 "[ *.* - 1*+ * 2]" 1
3 1 3 ALA HA 1 7 LEU H 4.000 3.400 4.800 4.296 3.242 5.029 0.229 19 0 "[ . 1 . 2]" 1
4 1 3 ALA MB 1 4 LEU H 4.100 3.500 5.900 3.612 2.860 3.729 0.640 3 1 "[ + . 1 . 2]" 1
5 1 3 ALA H 1 3 ALA MB 3.000 2.600 3.400 2.306 2.099 2.857 0.501 2 1 "[ + . 1 . 2]" 1
6 1 3 ALA H 1 3 ALA HA 2.700 2.400 3.000 2.834 2.310 2.957 0.090 10 0 "[ . 1 . 2]" 1
7 1 3 ALA HA 1 3 ALA MB 2.800 2.400 3.200 2.137 2.110 2.148 0.290 2 0 "[ . 1 . 2]" 1
8 1 4 LEU HA 1 5 LEU H 3.200 2.900 3.500 3.504 3.472 3.535 0.035 6 0 "[ . 1 . 2]" 1
9 1 4 LEU H 1 5 LEU H 2.500 2.200 2.800 2.818 2.335 2.978 0.178 12 0 "[ . 1 . 2]" 1
10 1 4 LEU QB 1 5 LEU H 3.900 3.500 5.300 2.143 1.816 2.964 1.684 15 20 [**************+*-***] 1
11 1 4 LEU HA 1 7 LEU QB 3.100 2.800 4.400 2.522 1.867 3.647 0.933 20 8 "[* * - 1 *. ***+]" 1
12 1 4 LEU H 1 4 LEU QB 3.000 2.600 4.000 2.431 2.088 3.059 0.512 7 2 "[ . + - . 2]" 1
13 1 4 LEU H 1 4 LEU HA 2.500 2.200 2.800 2.837 2.715 2.963 0.163 4 0 "[ . 1 . 2]" 1
14 1 4 LEU QD 1 5 LEU H 3.500 3.500 4.800 3.287 1.875 3.738 1.625 8 4 "[ * . +*1 . - 2]" 1
15 1 4 LEU HG 1 5 LEU H 4.000 3.400 4.800 4.004 1.754 4.917 1.646 17 1 "[ . 1 . + 2]" 1
16 1 5 LEU H 1 6 ALA H 2.500 2.200 2.800 2.823 2.549 2.919 0.119 20 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 7 LEU H 4.000 3.400 4.800 4.125 3.682 4.465 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU HA 1 6 ALA H 3.200 2.900 3.500 3.507 3.481 3.527 0.027 3 0 "[ . 1 . 2]" 1
19 1 5 LEU HA 1 7 LEU H 4.000 3.400 4.800 4.421 4.011 4.673 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 8 ALA H 3.100 2.800 3.400 3.590 3.239 3.932 0.532 17 2 "[ . 1 . + -]" 1
21 1 5 LEU HA 1 9 LEU H 4.000 3.400 4.800 3.752 3.370 4.160 0.030 2 0 "[ . 1 . 2]" 1
22 1 5 LEU QB 1 6 ALA H 2.800 2.500 4.100 2.552 2.095 3.058 0.405 2 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 5 LEU HB3 2.600 2.300 2.900 3.115 2.375 3.619 0.719 15 8 "[-* ** * ** + 2]" 1
24 1 5 LEU H 1 5 LEU HB2 3.000 2.600 3.400 2.935 2.157 3.619 0.443 13 0 "[ . 1 . 2]" 1
25 1 5 LEU H 1 5 LEU HA 2.500 2.200 2.800 2.757 2.719 2.838 0.038 15 0 "[ . 1 . 2]" 1
26 1 5 LEU QD 1 6 ALA H 3.500 3.500 4.800 3.091 1.723 3.753 1.777 17 7 "[* *. - *. +* *]" 1
27 1 5 LEU HG 1 6 ALA H 3.900 3.500 4.300 3.473 1.822 4.889 1.678 4 8 "[ +. *** -** *]" 1
28 1 6 ALA H 1 7 LEU H 2.500 2.200 2.800 2.677 2.440 2.881 0.081 7 0 "[ . 1 . 2]" 1
29 1 6 ALA H 1 8 ALA H 4.000 3.400 4.800 4.253 3.975 4.635 . 0 0 "[ . 1 . 2]" 1
30 1 6 ALA HA 1 7 LEU H 3.200 2.900 3.500 3.514 3.481 3.541 0.041 16 0 "[ . 1 . 2]" 1
31 1 6 ALA HA 1 8 ALA H 4.000 3.400 4.800 4.637 4.283 5.040 0.240 2 0 "[ . 1 . 2]" 1
32 1 6 ALA HA 1 9 LEU H 3.100 2.800 3.400 3.636 3.322 3.949 0.549 2 1 "[ + . 1 . 2]" 1
33 1 6 ALA MB 1 7 LEU H 2.900 2.600 4.200 2.500 2.365 2.764 0.235 19 0 "[ . 1 . 2]" 1
34 1 6 ALA HA 1 9 LEU QB 3.100 2.800 4.400 2.559 2.039 4.463 0.761 14 7 "[ * . **1 * +* -]" 1
35 1 6 ALA H 1 6 ALA MB 3.200 2.800 3.600 2.184 2.049 2.265 0.751 13 20 [-***********+*******] 1
36 1 6 ALA H 1 6 ALA HA 2.500 2.200 2.800 2.807 2.743 2.876 0.076 17 0 "[ . 1 . 2]" 1
37 1 7 LEU H 1 8 ALA H 2.500 2.200 2.800 2.693 2.454 2.882 0.082 9 0 "[ . 1 . 2]" 1
38 1 7 LEU H 1 9 LEU H 4.000 3.400 4.800 4.184 3.936 4.412 . 0 0 "[ . 1 . 2]" 1
39 1 7 LEU HA 1 8 ALA H 3.200 2.900 3.500 3.507 3.479 3.530 0.030 12 0 "[ . 1 . 2]" 1
40 1 7 LEU HA 1 9 LEU H 4.000 3.400 4.800 4.729 4.491 5.038 0.238 11 0 "[ . 1 . 2]" 1
41 1 7 LEU HA 1 10 HIS H 3.100 2.800 3.400 3.878 3.128 4.676 1.276 14 8 "[*-* * **1 +.* 2]" 1
42 1 7 LEU QB 1 8 ALA H 3.200 2.900 4.500 2.392 2.011 3.013 0.889 9 11 "[ * *. * +* * -* * **]" 1
43 1 7 LEU QD 1 10 HIS HD2 . 3.600 4.800 4.958 1.944 8.119 3.319 6 13 "[ * *+ **1 ***- ****]" 1
44 1 7 LEU H 1 7 LEU HB3 3.500 2.900 4.300 2.766 2.062 3.617 0.838 18 7 "[* * - * 1* * . + 2]" 1
45 1 7 LEU H 1 7 LEU HB2 2.500 2.200 2.800 2.627 2.083 3.282 0.482 18 0 "[ . 1 . 2]" 1
46 1 7 LEU H 1 7 LEU HA 2.500 2.200 2.800 2.818 2.773 2.864 0.064 11 0 "[ . 1 . 2]" 1
47 1 7 LEU QD 1 8 ALA H 3.900 3.500 5.300 3.467 2.495 3.762 1.005 10 2 "[ . + .- 2]" 1
48 1 8 ALA H 1 9 LEU H 2.500 2.200 2.800 2.779 2.567 2.938 0.138 7 0 "[ . 1 . 2]" 1
49 1 8 ALA H 1 10 HIS H 4.000 3.400 4.800 4.403 3.676 5.002 0.202 14 0 "[ . 1 . 2]" 1
50 1 8 ALA HA 1 9 LEU H 3.200 2.900 3.500 3.507 3.490 3.527 0.027 11 0 "[ . 1 . 2]" 1
51 1 8 ALA MB 1 9 LEU H 2.800 2.500 4.100 2.192 2.038 2.362 0.462 11 0 "[ . 1 . 2]" 1
52 1 8 ALA MB 1 10 HIS HD2 4.200 3.600 6.000 7.587 5.903 8.672 2.672 5 18 "[****+****** -******2]" 1
53 1 8 ALA H 1 11 HIS HD2 4.000 3.400 4.800 4.774 4.212 5.129 0.329 18 0 "[ . 1 . 2]" 1
54 1 8 ALA H 1 10 HIS QB 3.700 3.300 4.100 5.623 4.297 7.414 3.314 14 17 "[****** **** +**-***]" 1
55 1 8 ALA H 1 8 ALA MB 3.100 2.700 3.500 2.142 2.035 2.243 0.665 13 11 "[** *. ***1 +-** *2]" 1
56 1 8 ALA H 1 8 ALA HA 2.500 2.200 2.800 2.793 2.730 2.854 0.054 16 0 "[ . 1 . 2]" 1
57 1 9 LEU HA 1 10 HIS H 3.200 2.900 3.500 3.514 3.301 3.562 0.062 6 0 "[ . 1 . 2]" 1
58 1 9 LEU QB 1 10 HIS H 3.900 3.500 5.300 2.309 1.962 3.845 1.538 3 19 "[**+*** ***-*********]" 1
59 1 9 LEU H 1 11 HIS HD2 3.600 3.200 4.000 5.608 4.780 6.387 2.387 11 20 [*****-****+*********] 1
60 1 9 LEU H 1 9 LEU QB 2.600 2.300 3.600 2.211 2.081 2.515 0.219 15 0 "[ . 1 . 2]" 1
61 1 9 LEU H 1 9 LEU HA 2.500 2.200 2.800 2.784 2.675 2.914 0.114 7 0 "[ . 1 . 2]" 1
62 1 9 LEU QD 1 10 HIS H 3.500 3.500 4.800 3.467 2.370 3.708 1.130 10 1 "[ . + . 2]" 1
63 1 10 HIS HA 1 11 HIS H 2.600 2.300 2.900 3.065 2.110 3.554 0.654 15 11 "[****. * -**+ * *]" 1
64 1 10 HIS QB 1 11 HIS H . 3.700 4.000 2.889 1.888 3.895 1.812 7 14 "[***** + * -***** *]" 1
65 1 10 HIS HD2 1 11 HIS HE1 4.200 3.600 5.000 3.862 2.675 5.084 0.925 15 5 "[ -** 1 * + 2]" 1
66 1 10 HIS HD2 1 11 HIS HD2 4.300 3.700 5.100 4.405 3.287 5.088 0.413 10 0 "[ . 1 . 2]" 1
67 1 10 HIS H 1 10 HIS HD2 3.400 3.100 3.700 4.886 3.101 5.416 1.716 16 19 "[************* *+***-]" 1
68 1 10 HIS QB 1 10 HIS HD2 3.100 2.700 3.500 2.917 2.674 3.340 0.026 16 0 "[ . 1 . 2]" 1
69 1 10 HIS QB 1 10 HIS HE1 4.800 4.200 5.600 4.467 4.363 4.607 . 0 0 "[ . 1 . 2]" 1
70 1 10 HIS H 1 10 HIS HA 2.600 2.300 2.900 2.809 2.405 2.960 0.060 14 0 "[ . 1 . 2]" 1
71 1 11 HIS QB 1 12 LEU H . 3.700 4.000 3.313 1.681 3.971 2.019 8 6 "[ . +** * * -2]" 1
72 1 11 HIS H 1 11 HIS HD2 3.600 3.200 4.000 3.070 2.127 4.291 1.073 10 9 "[ * .* **+ - ***2]" 1
73 1 11 HIS HA 1 12 LEU H 3.000 2.700 3.300 2.834 2.126 3.512 0.574 14 3 "[ . 1 *+. -]" 1
74 1 11 HIS QB 1 11 HIS HD1 3.100 2.700 3.500 2.668 2.461 3.042 0.239 19 0 "[ . 1 . 2]" 1
75 1 11 HIS QB 1 11 HIS HE1 4.800 4.200 5.600 4.489 4.364 4.622 . 0 0 "[ . 1 . 2]" 1
76 1 11 HIS QB 1 11 HIS HD2 3.100 2.700 3.500 2.833 2.667 3.327 0.033 12 0 "[ . 1 . 2]" 1
77 1 11 HIS H 1 11 HIS QB . 2.600 2.700 2.828 2.168 3.472 0.772 8 6 "[ * -+** .* 2]" 1
78 1 11 HIS H 1 11 HIS HA 2.700 2.400 3.000 2.681 2.280 2.958 0.120 7 0 "[ . 1 . 2]" 1
79 1 12 LEU HA 1 13 ALA H 2.900 2.600 3.200 3.498 3.423 3.534 0.334 1 0 "[ . 1 . 2]" 1
80 1 12 LEU QB 1 13 ALA H 2.800 2.500 4.100 2.420 1.689 3.115 0.811 20 2 "[ . - . +]" 1
81 1 12 LEU H 1 14 HIS HD2 3.800 3.400 4.200 7.504 4.041 9.844 5.644 4 18 "[-**+* ********** ***]" 1
82 1 12 LEU H 1 13 ALA H 2.300 . 2.600 2.590 2.005 3.006 0.406 12 0 "[ . 1 . 2]" 1
83 1 12 LEU H 1 12 LEU QB 3.000 2.600 4.000 2.509 2.133 3.068 0.467 19 0 "[ . 1 . 2]" 1
84 1 12 LEU H 1 12 LEU HA 2.600 2.300 2.900 2.824 2.299 2.938 0.038 1 0 "[ . 1 . 2]" 1
85 1 12 LEU QD 1 13 ALA H 4.200 3.600 6.600 3.481 1.760 3.943 1.840 5 4 "[ + 1 - * *]" 1
86 1 12 LEU HG 1 13 ALA H 4.400 3.800 5.200 4.163 1.879 5.081 1.921 17 2 "[ - 1 . + 2]" 1
87 1 13 ALA HA 1 14 HIS H 3.000 2.700 3.300 2.864 2.115 3.542 0.585 16 3 "[ - . 1 .+* 2]" 1
88 1 13 ALA MB 1 14 HIS H 3.200 2.900 4.500 2.232 1.669 2.929 1.231 13 13 "[ * - ** ***+** ***]" 1
89 1 13 ALA MB 1 14 HIS HD2 3.500 3.200 4.800 3.709 2.688 4.226 0.512 7 1 "[ . + 1 . 2]" 1
90 1 13 ALA H 1 13 ALA MB 3.000 2.600 3.400 2.649 2.148 3.053 0.452 3 0 "[ . 1 . 2]" 1
91 1 13 ALA H 1 13 ALA HA 2.600 2.300 2.900 2.568 2.277 2.945 0.045 1 0 "[ . 1 . 2]" 1
92 1 14 HIS H 1 15 LEU H 2.500 2.200 2.800 2.839 2.214 3.223 0.423 5 0 "[ . 1 . 2]" 1
93 1 14 HIS H 1 16 ALA H 4.000 3.400 4.800 3.257 2.218 4.124 1.182 16 6 "[* . -1 * .+* *]" 1
94 1 14 HIS HA 1 15 LEU H 3.200 2.900 3.500 3.477 3.432 3.541 0.041 20 0 "[ . 1 . 2]" 1
95 1 14 HIS HA 1 16 ALA H 4.000 3.400 4.800 3.833 3.351 4.269 0.049 9 0 "[ . 1 . 2]" 1
96 1 14 HIS HA 1 17 LEU H 3.100 2.800 3.400 3.619 2.893 4.760 1.360 10 3 "[- . * + . 2]" 1
97 1 14 HIS HA 1 18 HIS H 4.000 3.400 4.800 4.854 4.142 5.223 0.423 12 0 "[ . 1 . 2]" 1
98 1 14 HIS QB 1 15 LEU H . 3.200 3.200 2.602 1.979 3.329 1.221 17 12 "[* * *** *- * .*+* *]" 1
99 1 14 HIS QB 1 16 ALA H 4.000 3.700 4.800 4.241 3.668 4.496 0.032 17 0 "[ . 1 . 2]" 1
100 1 14 HIS H 1 14 HIS HD2 3.400 3.100 3.700 3.449 1.869 4.599 1.231 3 8 "[* + . * *1* .* * -]" 1
101 1 14 HIS QB 1 14 HIS HD2 3.100 2.700 3.500 2.974 2.718 3.323 . 0 0 "[ . 1 . 2]" 1
102 1 14 HIS QB 1 14 HIS HE1 4.800 4.200 5.600 4.425 4.370 4.519 . 0 0 "[ . 1 . 2]" 1
103 1 14 HIS H 1 14 HIS HA 2.500 2.200 2.800 2.608 2.275 2.945 0.145 13 0 "[ . 1 . 2]" 1
104 1 15 LEU H 1 16 ALA H 2.500 2.200 2.800 2.383 2.068 2.620 0.132 10 0 "[ . 1 . 2]" 1
105 1 15 LEU H 1 17 LEU H 4.000 3.400 4.800 4.276 3.735 4.980 0.180 11 0 "[ . 1 . 2]" 1
106 1 15 LEU HA 1 16 ALA H 3.200 2.900 3.500 3.358 3.268 3.435 . 0 0 "[ . 1 . 2]" 1
107 1 15 LEU HA 1 17 LEU H 4.000 3.400 4.800 4.753 4.234 5.084 0.284 10 0 "[ . 1 . 2]" 1
108 1 15 LEU HA 1 18 HIS H 3.100 2.800 3.400 4.360 3.617 4.900 1.500 7 18 "[******+***- *******]" 1
109 1 15 LEU HA 1 19 LEU H 4.000 3.400 4.800 4.822 4.127 5.177 0.377 19 0 "[ . 1 . 2]" 1
110 1 15 LEU QB 1 16 ALA H 2.800 2.500 4.100 3.053 2.720 3.281 . 0 0 "[ . 1 . 2]" 1
111 1 15 LEU H 1 15 LEU QB 2.800 2.400 3.800 2.266 2.111 2.610 0.289 6 0 "[ . 1 . 2]" 1
112 1 15 LEU H 1 15 LEU HA 2.500 2.200 2.800 2.876 2.768 2.959 0.159 10 0 "[ . 1 . 2]" 1
113 1 15 LEU QD 1 16 ALA H 3.200 2.900 5.600 4.132 3.269 4.408 . 0 0 "[ . 1 . 2]" 1
114 1 15 LEU HG 1 16 ALA H 3.600 3.200 4.000 4.657 3.428 5.214 1.214 6 16 "[-***.+***** ******2]" 1
115 1 15 LEU H 1 16 ALA HA 4.300 3.700 5.100 5.000 4.670 5.193 0.093 13 0 "[ . 1 . 2]" 1
116 1 15 LEU H 1 16 ALA MB 3.800 3.200 5.600 3.998 3.686 4.215 . 0 0 "[ . 1 . 2]" 1
117 1 16 ALA H 1 17 LEU H 2.500 2.200 2.800 2.409 2.000 2.867 0.200 4 0 "[ . 1 . 2]" 1
118 1 16 ALA H 1 18 HIS H 4.000 3.400 4.800 4.155 3.827 4.408 . 0 0 "[ . 1 . 2]" 1
119 1 16 ALA HA 1 17 LEU H 3.200 2.900 3.500 3.521 3.470 3.553 0.053 8 0 "[ . 1 . 2]" 1
120 1 16 ALA HA 1 18 HIS H 4.000 3.400 4.800 4.264 3.964 4.927 0.127 10 0 "[ . 1 . 2]" 1
121 1 16 ALA HA 1 19 LEU H 3.100 2.800 3.400 3.289 3.011 3.721 0.321 10 0 "[ . 1 . 2]" 1
122 1 16 ALA MB 1 17 LEU H 3.200 2.900 4.500 2.409 2.015 2.788 0.885 11 10 "[* * . *+**-* * *]" 1
123 1 16 ALA HA 1 19 LEU QB 3.100 2.800 4.400 2.240 1.787 2.910 1.013 5 13 "[ * *+** 1 **-*** **]" 1
124 1 16 ALA H 1 16 ALA MB 3.000 2.600 3.400 2.276 2.098 2.427 0.502 16 1 "[ . 1 .+ 2]" 1
125 1 16 ALA H 1 16 ALA HA 2.500 2.200 2.800 2.892 2.753 2.956 0.156 7 0 "[ . 1 . 2]" 1
126 1 17 LEU H 1 18 HIS H 2.500 2.200 2.800 2.985 2.872 3.120 0.320 10 0 "[ . 1 . 2]" 1
127 1 17 LEU H 1 19 LEU H 4.000 3.400 4.800 4.432 4.153 4.755 . 0 0 "[ . 1 . 2]" 1
128 1 17 LEU HA 1 18 HIS H 3.200 2.900 3.500 3.491 3.477 3.503 0.003 13 0 "[ . 1 . 2]" 1
129 1 17 LEU HA 1 21 LEU H 4.000 3.400 4.800 4.064 3.641 4.681 . 0 0 "[ . 1 . 2]" 1
130 1 17 LEU QB 1 18 HIS H 2.900 2.600 4.200 2.995 2.342 3.282 0.258 13 0 "[ . 1 . 2]" 1
131 1 17 LEU QD 1 18 HIS HD2 3.600 3.200 6.000 3.382 2.759 3.762 0.441 5 0 "[ . 1 . 2]" 1
132 1 17 LEU QB 1 18 HIS HD2 3.800 3.400 5.200 4.138 2.571 4.650 0.829 13 1 "[ . 1 + . 2]" 1
133 1 17 LEU HG 1 18 HIS HD2 4.300 3.700 5.100 3.193 2.345 5.062 1.355 11 14 "[ ***.*****+ *** -*]" 1
134 1 17 LEU H 1 17 LEU QB 2.800 2.500 3.800 2.304 2.055 2.985 0.445 19 0 "[ . 1 . 2]" 1
135 1 17 LEU H 1 17 LEU HA 2.500 2.200 2.800 2.685 2.644 2.717 . 0 0 "[ . 1 . 2]" 1
136 1 17 LEU QD 1 18 HIS H 3.900 3.500 6.300 2.581 1.802 3.373 1.698 5 13 "[ **-+****** ** * 2]" 1
137 1 17 LEU HG 1 18 HIS QB 4.000 3.400 4.800 3.605 2.595 4.792 0.805 6 2 "[ -.+ 1 . 2]" 1
138 1 18 HIS H 1 19 LEU H 2.500 2.200 2.800 2.651 2.430 2.856 0.056 8 0 "[ . 1 . 2]" 1
139 1 18 HIS H 1 20 ALA H 4.000 3.400 4.800 3.650 3.544 3.820 . 0 0 "[ . 1 . 2]" 1
140 1 18 HIS HA 1 19 LEU H 3.200 2.900 3.500 3.503 3.480 3.519 0.019 18 0 "[ . 1 . 2]" 1
141 1 18 HIS HA 1 20 ALA H 4.000 3.400 4.800 3.988 3.803 4.248 . 0 0 "[ . 1 . 2]" 1
142 1 18 HIS QB 1 19 LEU H . 3.200 3.400 2.621 1.925 3.259 1.275 8 10 "[* . +*1**- .** **]" 1
143 1 18 HIS QB 1 20 ALA H 4.000 3.700 4.800 4.416 4.050 4.766 . 0 0 "[ . 1 . 2]" 1
144 1 18 HIS HD2 1 19 LEU QB 3.600 3.200 4.000 4.144 3.145 4.976 0.976 1 10 "[+ . -*1*** .** **]" 1
145 1 18 HIS H 1 18 HIS HD2 3.400 3.100 3.700 2.088 1.744 2.590 1.356 13 20 [-***********+*******] 1
146 1 18 HIS QB 1 18 HIS HE1 4.800 4.200 5.600 4.435 4.400 4.495 . 0 0 "[ . 1 . 2]" 1
147 1 18 HIS QB 1 18 HIS HD2 3.100 2.700 3.500 2.853 2.671 3.012 0.029 1 0 "[ . 1 . 2]" 1
148 1 18 HIS H 1 18 HIS HA 2.500 2.200 2.800 2.849 2.779 2.902 0.102 6 0 "[ . 1 . 2]" 1
149 1 18 HIS QB 1 22 ALA MB 4.300 3.700 6.100 4.157 3.427 4.695 0.273 11 0 "[ . 1 . 2]" 1
150 1 19 LEU H 1 20 ALA H 2.500 2.200 2.800 2.553 2.378 2.659 . 0 0 "[ . 1 . 2]" 1
151 1 19 LEU H 1 21 LEU H 4.000 3.400 4.800 4.364 4.104 4.667 . 0 0 "[ . 1 . 2]" 1
152 1 19 LEU HA 1 20 ALA H 3.200 2.900 3.500 3.447 3.430 3.462 . 0 0 "[ . 1 . 2]" 1
153 1 19 LEU HA 1 21 LEU H 4.000 3.400 4.800 4.665 4.294 4.997 0.197 11 0 "[ . 1 . 2]" 1
154 1 19 LEU QB 1 20 ALA H 2.900 2.600 4.200 2.811 2.662 3.114 . 0 0 "[ . 1 . 2]" 1
155 1 19 LEU HA 1 22 ALA MB 3.400 3.100 4.700 2.320 1.994 2.699 1.106 5 17 "[*** + **-*** *******]" 1
156 1 19 LEU H 1 19 LEU QB 2.700 2.400 3.700 2.162 1.973 2.265 0.427 1 0 "[ . 1 . 2]" 1
157 1 19 LEU H 1 19 LEU HA 2.500 2.200 2.800 2.801 2.768 2.854 0.054 10 0 "[ . 1 . 2]" 1
158 1 19 LEU QD 1 20 ALA H 4.200 3.600 6.600 3.399 2.530 3.994 1.070 16 6 "[ * *1- .+ **]" 1
159 1 20 ALA H 1 21 LEU H 2.500 2.200 2.800 2.647 2.483 2.810 0.010 9 0 "[ . 1 . 2]" 1
160 1 20 ALA H 1 22 ALA H 4.000 3.400 4.800 3.904 3.639 4.184 . 0 0 "[ . 1 . 2]" 1
161 1 20 ALA HA 1 21 LEU H 3.200 2.900 3.500 3.527 3.504 3.541 0.041 18 0 "[ . 1 . 2]" 1
162 1 20 ALA HA 1 22 ALA H 4.000 3.400 4.800 4.517 4.227 4.749 . 0 0 "[ . 1 . 2]" 1
163 1 20 ALA HA 1 23 LEU H 3.100 2.800 3.400 3.436 3.176 3.718 0.318 9 0 "[ . 1 . 2]" 1
164 1 20 ALA HA 1 24 LYS H 4.000 3.400 4.800 3.808 3.345 4.619 0.055 17 0 "[ . 1 . 2]" 1
165 1 20 ALA MB 1 21 LEU H 2.800 2.500 4.100 2.272 2.031 2.502 0.469 9 0 "[ . 1 . 2]" 1
166 1 20 ALA HA 1 23 LEU QB 3.100 2.800 4.400 2.655 2.162 3.227 0.638 20 1 "[ . 1 . +]" 1
167 1 20 ALA H 1 20 ALA MB 3.000 2.600 3.400 2.184 2.096 2.270 0.504 13 1 "[ . 1 + . 2]" 1
168 1 20 ALA H 1 20 ALA HA 2.500 2.200 2.800 2.852 2.813 2.884 0.084 19 0 "[ . 1 . 2]" 1
169 1 21 LEU H 1 22 ALA H 2.500 2.200 2.800 2.680 2.488 2.879 0.079 9 0 "[ . 1 . 2]" 1
170 1 21 LEU H 1 23 LEU H 4.000 3.400 4.800 4.046 3.773 4.417 . 0 0 "[ . 1 . 2]" 1
171 1 21 LEU HA 1 22 ALA H 3.200 2.900 3.500 3.509 3.471 3.532 0.032 13 0 "[ . 1 . 2]" 1
172 1 21 LEU HA 1 23 LEU H 4.000 3.400 4.800 4.296 4.005 4.639 . 0 0 "[ . 1 . 2]" 1
173 1 21 LEU HA 1 24 LYS H 3.100 2.800 3.400 3.532 3.128 3.897 0.497 5 0 "[ . 1 . 2]" 1
174 1 21 LEU QB 1 22 ALA H 2.800 2.500 4.100 2.440 2.217 2.720 0.283 4 0 "[ . 1 . 2]" 1
175 1 21 LEU HA 1 24 LYS QB 3.400 3.100 4.700 2.668 1.922 3.472 1.178 18 7 "[ * .* *-1 * . +*2]" 1
176 1 21 LEU H 1 21 LEU QB 2.600 2.300 3.600 2.227 2.085 2.557 0.215 18 0 "[ . 1 . 2]" 1
177 1 21 LEU H 1 21 LEU HA 2.500 2.200 2.800 2.805 2.763 2.853 0.053 15 0 "[ . 1 . 2]" 1
178 1 21 LEU QD 1 22 ALA H 3.900 3.500 6.300 3.721 3.217 3.878 0.283 14 0 "[ . 1 . 2]" 1
179 1 22 ALA H 1 23 LEU H 2.500 2.200 2.800 2.709 2.526 2.857 0.057 9 0 "[ . 1 . 2]" 1
180 1 22 ALA H 1 24 LYS H 4.000 3.400 4.800 4.273 3.847 4.463 . 0 0 "[ . 1 . 2]" 1
181 1 22 ALA HA 1 23 LEU H 3.200 2.900 3.500 3.507 3.467 3.535 0.035 5 0 "[ . 1 . 2]" 1
182 1 22 ALA HA 1 24 LYS H 4.000 3.400 4.800 4.748 4.167 5.045 0.245 17 0 "[ . 1 . 2]" 1
183 1 22 ALA HA 1 25 LYS H 3.100 2.800 3.400 3.815 3.003 4.749 1.349 8 7 "[ .* +*1 * .-** 2]" 1
184 1 22 ALA MB 1 23 LEU H 3.100 2.800 4.400 2.550 2.307 2.775 0.493 6 0 "[ . 1 . 2]" 1
185 1 22 ALA H 1 22 ALA MB 3.000 2.600 3.400 2.185 2.063 2.253 0.537 17 1 "[ . 1 . + 2]" 1
186 1 22 ALA H 1 22 ALA HA 2.500 2.200 2.800 2.798 2.755 2.844 0.044 16 0 "[ . 1 . 2]" 1
187 1 23 LEU H 1 24 LYS H 2.500 2.200 2.800 2.575 2.227 2.814 0.014 5 0 "[ . 1 . 2]" 1
188 1 23 LEU H 1 25 LYS H 4.000 3.400 4.800 3.939 3.597 4.330 . 0 0 "[ . 1 . 2]" 1
189 1 23 LEU HA 1 24 LYS H 3.200 2.900 3.500 3.518 3.460 3.546 0.046 1 0 "[ . 1 . 2]" 1
190 1 23 LEU HA 1 25 LYS H 4.000 3.400 4.800 4.567 3.795 5.054 0.254 8 0 "[ . 1 . 2]" 1
191 1 23 LEU QB 1 24 LYS H 2.800 2.500 4.100 2.402 2.248 2.832 0.252 16 0 "[ . 1 . 2]" 1
192 1 23 LEU H 1 23 LEU HB2 2.500 2.200 2.800 2.342 2.081 2.688 0.119 5 0 "[ . 1 . 2]" 1
193 1 23 LEU H 1 23 LEU HB3 3.500 2.900 4.300 3.050 2.432 3.624 0.468 13 0 "[ . 1 . 2]" 1
194 1 23 LEU H 1 23 LEU HA 2.500 2.200 2.800 2.855 2.775 2.936 0.136 8 0 "[ . 1 . 2]" 1
195 1 23 LEU QD 1 24 LYS H 4.200 3.600 6.600 3.654 2.806 3.882 0.794 10 1 "[ . + . 2]" 1
196 1 24 LYS H 1 25 LYS H 2.500 2.200 2.800 2.640 2.255 2.853 0.053 6 0 "[ . 1 . 2]" 1
197 1 24 LYS HA 1 25 LYS H 3.200 2.900 3.500 3.506 3.428 3.549 0.049 6 0 "[ . 1 . 2]" 1
198 1 24 LYS QB 1 25 LYS H 2.800 2.500 4.100 2.522 2.137 2.915 0.363 11 0 "[ . 1 . 2]" 1
199 1 24 LYS H 1 24 LYS QB 2.900 2.500 3.900 2.262 2.078 2.511 0.422 3 0 "[ . 1 . 2]" 1
200 1 24 LYS H 1 24 LYS HA 2.500 2.200 2.800 2.830 2.747 2.924 0.124 20 0 "[ . 1 . 2]" 1
201 1 24 LYS HA 1 24 LYS QD 4.100 3.500 4.900 3.577 1.998 4.150 1.502 3 3 "[ +-. 1 . * 2]" 1
202 1 24 LYS HA 1 24 LYS QG 2.700 2.400 3.600 2.314 2.045 3.161 0.355 2 0 "[ . 1 . 2]" 1
203 1 24 LYS QG 1 25 LYS H 3.600 3.200 5.000 4.067 2.596 4.519 0.604 18 1 "[ . 1 . + 2]" 1
204 1 24 LYS QE 1 25 LYS H 3.600 3.200 5.000 4.240 3.941 4.584 . 0 0 "[ . 1 . 2]" 1
205 1 25 LYS H 1 25 LYS QB 3.000 2.600 4.000 2.760 2.173 3.432 0.427 20 0 "[ . 1 . 2]" 1
206 1 25 LYS H 1 25 LYS HA 2.600 2.300 2.900 2.622 2.278 2.963 0.063 19 0 "[ . 1 . 2]" 1
207 1 25 LYS HA 1 25 LYS QG 2.700 2.400 3.600 2.439 1.972 3.325 0.428 20 0 "[ . 1 . 2]" 1
208 1 25 LYS HA 1 25 LYS QD 4.100 3.500 4.900 3.601 1.935 4.583 1.565 15 3 "[- . 1 +* 2]" 1
209 1 25 LYS QE 1 26 ALA H 3.600 3.200 5.000 3.848 2.235 4.505 0.965 8 2 "[ .- + 1 . 2]" 1
210 1 25 LYS QG 1 26 ALA H 4.000 3.400 5.800 2.817 1.603 4.539 1.797 12 11 "[* *-****1 + *.* *2]" 1
211 1 26 ALA H 1 26 ALA MB 3.000 2.600 3.400 2.582 2.089 2.958 0.511 20 1 "[ . 1 . +]" 1
212 1 26 ALA H 1 26 ALA HA 2.700 2.400 3.000 2.832 2.278 2.962 0.122 10 0 "[ . 1 . 2]" 1
213 1 26 ALA HA 1 26 ALA MB 2.800 2.400 3.200 2.132 2.098 2.148 0.302 1 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 11
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 81.236
_Distance_constraint_stats_list.Viol_max 0.157
_Distance_constraint_stats_list.Viol_rms 0.0352
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0185
_Distance_constraint_stats_list.Viol_average_violations_only 0.0549
_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 4 LEU 0.612 0.134 12 0 "[ . 1 . 2]"
1 5 LEU 0.003 0.003 6 0 "[ . 1 . 2]"
1 6 ALA 0.039 0.023 14 0 "[ . 1 . 2]"
1 7 LEU 0.612 0.134 12 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.003 0.003 6 0 "[ . 1 . 2]"
1 10 HIS 0.039 0.023 14 0 "[ . 1 . 2]"
1 16 ALA 2.569 0.157 12 0 "[ . 1 . 2]"
1 17 LEU 0.228 0.132 5 0 "[ . 1 . 2]"
1 18 HIS 0.033 0.033 12 0 "[ . 1 . 2]"
1 19 LEU 2.270 0.157 12 0 "[ . 1 . 2]"
1 20 ALA 0.834 0.074 6 0 "[ . 1 . 2]"
1 21 LEU 0.271 0.132 5 0 "[ . 1 . 2]"
1 22 ALA 0.033 0.033 12 0 "[ . 1 . 2]"
1 23 LEU 0.234 0.076 6 0 "[ . 1 . 2]"
1 24 LYS 0.301 0.049 14 0 "[ . 1 . 2]"
1 25 LYS 0.042 0.042 20 0 "[ . 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 4 LEU O 1 7 LEU H 1.800 . 2.300 2.279 1.996 2.434 0.134 12 0 "[ . 1 . 2]" 2
2 1 4 LEU O 1 8 ALA H 1.800 . 2.300 1.734 1.500 2.259 . 0 0 "[ . 1 . 2]" 2
3 1 5 LEU O 1 9 LEU H 1.800 . 2.300 1.747 1.497 2.093 0.003 6 0 "[ . 1 . 2]" 2
4 1 6 ALA O 1 10 HIS H 1.800 . 2.300 1.849 1.490 2.323 0.023 14 0 "[ . 1 . 2]" 2
5 1 16 ALA O 1 19 LEU H 1.800 . 2.300 2.402 2.358 2.457 0.157 12 0 "[ . 1 . 2]" 2
6 1 16 ALA O 1 20 ALA H 1.800 . 2.300 1.495 1.426 1.628 0.074 6 0 "[ . 1 . 2]" 2
7 1 17 LEU O 1 21 LEU H 1.800 . 2.300 1.955 1.484 2.432 0.132 5 0 "[ . 1 . 2]" 2
8 1 18 HIS O 1 22 ALA H 1.800 . 2.300 1.747 1.467 2.111 0.033 12 0 "[ . 1 . 2]" 2
9 1 19 LEU O 1 23 LEU H 1.800 . 2.300 1.961 1.478 2.376 0.076 6 0 "[ . 1 . 2]" 2
10 1 20 ALA O 1 24 LYS H 1.800 . 2.300 1.730 1.458 2.349 0.049 14 0 "[ . 1 . 2]" 2
11 1 21 LEU O 1 25 LYS H 1.800 . 2.300 1.687 1.458 2.266 0.042 20 0 "[ . 1 . 2]" 2
stop_
save_
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