NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
478981 |
2kq5   |
16589 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kq5
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 59
_Distance_constraint_stats_list.Viol_count 254
_Distance_constraint_stats_list.Viol_total 2849.172
_Distance_constraint_stats_list.Viol_max 2.387
_Distance_constraint_stats_list.Viol_rms 0.3116
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1095
_Distance_constraint_stats_list.Viol_average_violations_only 0.5342
_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 GLN 0.125 0.125 19 0 "[ . 1 . 2 ]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 VAL 29.941 1.833 18 19 "[** *********-*.**+***]"
1 5 ALA 0.859 0.859 11 1 "[ . 1+ . 2 ]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 LYS 20.362 2.387 6 12 "[ **.+* * ** .*** **]"
1 14 GLN 0.255 0.255 8 0 "[ . 1 . 2 ]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 LEU 14.270 2.387 6 9 "[ **.+* * .** **]"
1 17 GLU 34.120 1.833 18 19 "[** ***********.**+*-*]"
1 18 THR 0.293 0.255 8 0 "[ . 1 . 2 ]"
1 19 VAL 3.871 0.493 3 0 "[ . 1 . 2 ]"
1 20 GLN 4.021 0.772 16 3 "[ - . 1 * .+ 2 ]"
1 21 ARG 19.998 1.801 11 15 "[** *.*** *+*- **** 2*]"
1 22 LEU 20.043 1.801 11 17 "[** *.*****+*- **** **]"
1 23 LEU 35.709 2.164 20 21 [*************-*****+*]
1 24 PRO 30.116 2.164 20 21 [*****-*************+*]
1 25 VAL 6.453 0.714 11 5 "[ . 1+* ** -2 ]"
1 26 LEU 1.946 0.435 19 0 "[ . 1 . 2 ]"
1 27 CYS 1.946 0.435 19 0 "[ . 1 . 2 ]"
1 28 GLN 1.157 0.518 19 1 "[ . 1 . +2 ]"
1 29 ALA 0.639 0.358 19 0 "[ . 1 . 2 ]"
1 30 HIS 0.426 0.270 15 0 "[ . 1 . 2 ]"
1 33 THR 2.974 0.662 4 2 "[ +. 1 -. 2 ]"
1 34 PRO 0.426 0.270 15 0 "[ . 1 . 2 ]"
1 35 GLU 5.235 0.857 16 4 "[ *. 1 -* .+ 2 ]"
1 36 GLN 0.019 0.019 8 0 "[ . 1 . 2 ]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 ALA 4.028 0.857 16 4 "[ *. 1 -* .+ 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 LYS 9.532 1.114 20 9 "[ * .** ** *- * + ]"
1 49 ALA 1.440 0.335 15 0 "[ . 1 . 2 ]"
1 50 LEU 9.450 1.114 20 3 "[ .- 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 23 LEU HG 1 24 PRO QD . . 2.190 3.567 2.835 4.354 2.164 20 21 [*****-*************+*] 1
2 1 21 ARG QG 1 24 PRO QD . . 5.120 4.715 4.309 4.960 . 0 0 "[ . 1 . 2 ]" 1
3 1 13 LYS HG3 1 16 LEU QD . . 5.060 4.138 3.489 4.624 . 0 0 "[ . 1 . 2 ]" 1
4 1 47 LYS QG 1 50 LEU QD . . 4.270 4.170 3.044 5.384 1.114 20 3 "[ .- 1 . * + ]" 1
5 1 25 VAL MG2 1 26 LEU QD . . 5.170 3.890 3.688 4.360 . 0 0 "[ . 1 . 2 ]" 1
6 1 40 ILE MD 1 40 ILE MG . . 2.170 1.914 1.848 1.982 . 0 0 "[ . 1 . 2 ]" 1
7 1 19 VAL QG 1 40 ILE MD . . 4.780 2.018 1.863 2.267 . 0 0 "[ . 1 . 2 ]" 1
8 1 23 LEU QD 1 24 PRO HG3 . . 5.160 4.670 4.187 5.232 0.072 19 0 "[ . 1 . 2 ]" 1
9 1 26 LEU QD 1 34 PRO HG2 . . 5.500 3.236 2.198 4.324 . 0 0 "[ . 1 . 2 ]" 1
10 1 23 LEU QD 1 33 THR HB . . 3.590 3.393 2.285 4.252 0.662 4 2 "[ +. 1 -. 2 ]" 1
11 1 24 PRO QD 1 25 VAL HB . . 4.680 4.712 4.552 4.937 0.257 8 0 "[ . 1 . 2 ]" 1
12 1 22 LEU QB 1 24 PRO QD . . 4.870 4.469 4.200 4.677 . 0 0 "[ . 1 . 2 ]" 1
13 1 23 LEU QD 1 24 PRO HB3 . . 5.390 4.346 3.520 5.007 . 0 0 "[ . 1 . 2 ]" 1
14 1 34 PRO HD2 1 35 GLU QB . . 5.960 4.469 3.314 5.357 . 0 0 "[ . 1 . 2 ]" 1
15 1 30 HIS HB3 1 34 PRO HD3 . . 5.680 4.816 3.753 5.950 0.270 15 0 "[ . 1 . 2 ]" 1
16 1 26 LEU QD 1 27 CYS HB2 . . 5.960 5.785 5.386 6.395 0.435 19 0 "[ . 1 . 2 ]" 1
17 1 26 LEU HB3 1 26 LEU QD . . 2.580 2.300 2.265 2.404 . 0 0 "[ . 1 . 2 ]" 1
18 1 23 LEU HB3 1 23 LEU QD . . 2.290 2.157 2.078 2.231 . 0 0 "[ . 1 . 2 ]" 1
19 1 6 ILE MD 1 7 ALA MB . . 5.980 4.762 3.698 5.308 . 0 0 "[ . 1 . 2 ]" 1
20 1 15 ALA MB 1 16 LEU QD . . 5.870 3.757 2.425 4.422 . 0 0 "[ . 1 . 2 ]" 1
21 1 26 LEU QD 1 29 ALA MB . . 4.870 2.881 2.217 3.416 . 0 0 "[ . 1 . 2 ]" 1
22 1 13 LYS QB 1 16 LEU QD . . 3.420 2.582 1.924 3.285 . 0 0 "[ . 1 . 2 ]" 1
23 1 24 PRO HB3 1 25 VAL MG2 . . 5.220 4.842 4.692 4.929 . 0 0 "[ . 1 . 2 ]" 1
24 1 35 GLU QB 1 35 GLU HG2 . . 2.260 2.285 2.148 2.438 0.178 15 0 "[ . 1 . 2 ]" 1
25 1 4 VAL HB 1 17 GLU QG . . 5.810 6.939 5.415 7.643 1.833 18 19 "[** -**********.**+***]" 1
26 1 35 GLU HG2 1 39 ALA MB . . 4.980 4.879 4.140 5.837 0.857 16 4 "[ *. 1 -* .+ 2 ]" 1
27 1 28 GLN QG 1 29 ALA MB . . 4.940 4.514 3.832 5.298 0.358 19 0 "[ . 1 . 2 ]" 1
28 1 17 GLU QG 1 20 GLN HB2 . . 4.920 4.860 3.990 5.692 0.772 16 3 "[ - . 1 * .+ 2 ]" 1
29 1 21 ARG QG 1 25 VAL HB . . 5.680 5.795 4.874 6.394 0.714 11 4 "[ . 1+* -* 2 ]" 1
30 1 19 VAL QG 1 20 GLN HB2 . . 4.020 3.413 2.940 4.111 0.091 8 0 "[ . 1 . 2 ]" 1
31 1 36 GLN QB 1 40 ILE QG . . 4.310 3.235 2.382 3.933 . 0 0 "[ . 1 . 2 ]" 1
32 1 3 VAL MG2 1 4 VAL HB . . 4.810 4.535 4.214 4.733 . 0 0 "[ . 1 . 2 ]" 1
33 1 17 GLU QB 1 19 VAL QG . . 5.840 5.077 4.939 5.543 . 0 0 "[ . 1 . 2 ]" 1
34 1 13 LYS HG3 1 17 GLU QB . . 5.510 5.240 2.948 6.454 0.944 12 6 "[ . 1 +* . ** -*]" 1
35 1 25 VAL MG1 1 28 GLN HB3 . . 4.760 4.430 3.990 5.278 0.518 19 1 "[ . 1 . +2 ]" 1
36 1 4 VAL HB 1 18 THR MG . . 5.860 3.546 1.865 4.734 . 0 0 "[ . 1 . 2 ]" 1
37 1 14 GLN QB 1 18 THR MG . . 5.880 4.867 4.209 6.135 0.255 8 0 "[ . 1 . 2 ]" 1
38 1 35 GLU QB 1 38 VAL MG1 . . 5.740 3.991 3.523 5.261 . 0 0 "[ . 1 . 2 ]" 1
39 1 35 GLU QB 1 36 GLN QG . . 5.850 4.508 3.200 5.869 0.019 8 0 "[ . 1 . 2 ]" 1
40 1 2 GLN QB 1 4 VAL QG . . 3.290 2.536 1.992 3.415 0.125 19 0 "[ . 1 . 2 ]" 1
41 1 22 LEU QB 1 22 LEU HG . . 2.470 2.372 2.325 2.422 . 0 0 "[ . 1 . 2 ]" 1
42 1 21 ARG QB 1 22 LEU HG . . 4.100 3.358 3.092 3.558 . 0 0 "[ . 1 . 2 ]" 1
43 1 21 ARG QG 1 22 LEU QB . . 4.300 5.023 4.517 6.101 1.801 11 15 "[** *.*** *+*- **** 2*]" 1
44 1 50 LEU HB2 1 50 LEU HG . . 2.300 2.514 2.424 2.611 0.311 7 0 "[ . 1 . 2 ]" 1
45 1 49 ALA MB 1 50 LEU HG . . 5.210 5.187 4.895 5.545 0.335 15 0 "[ . 1 . 2 ]" 1
46 1 4 VAL HB 1 22 LEU HG . . 3.630 3.660 2.842 4.341 0.711 20 4 "[ . *1* - . + ]" 1
47 1 4 VAL QG 1 5 ALA MB . . 3.280 2.971 2.734 4.139 0.859 11 1 "[ . 1+ . 2 ]" 1
48 1 3 VAL MG2 1 5 ALA MB . . 5.850 5.301 5.083 5.460 . 0 0 "[ . 1 . 2 ]" 1
49 1 38 VAL MG2 1 41 ALA MB . . 4.820 3.876 3.193 4.322 . 0 0 "[ . 1 . 2 ]" 1
50 1 4 VAL QG 1 7 ALA MB . . 5.830 4.292 3.405 4.754 . 0 0 "[ . 1 . 2 ]" 1
51 1 38 VAL MG1 1 41 ALA MB . . 5.380 4.814 4.407 5.122 . 0 0 "[ . 1 . 2 ]" 1
52 1 38 VAL MG1 1 39 ALA MB . . 3.910 2.860 2.759 3.093 . 0 0 "[ . 1 . 2 ]" 1
53 1 18 THR MG 1 19 VAL HB . . 4.830 3.686 2.989 4.869 0.039 17 0 "[ . 1 . 2 ]" 1
54 1 33 THR MG 1 36 GLN QB . . 5.250 3.423 2.102 5.043 . 0 0 "[ . 1 . 2 ]" 1
55 1 19 VAL QG 1 23 LEU HB2 . . 3.080 3.165 2.642 3.573 0.493 3 0 "[ . 1 . 2 ]" 1
56 1 47 LYS HB2 1 47 LYS QE . . 3.580 3.598 2.119 4.283 0.703 3 6 "[ + . * ** *- 2 ]" 1
57 1 13 LYS QE 1 16 LEU HG . . 4.950 5.243 3.883 7.337 2.387 6 9 "[ **.+* * .** -*]" 1
58 1 47 LYS QE 1 50 LEU QD . . 5.490 4.489 2.478 5.415 . 0 0 "[ . 1 . 2 ]" 1
59 1 13 LYS QE 1 16 LEU QD . . 4.000 3.159 1.999 4.512 0.512 3 2 "[ + .- 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 31
_Distance_constraint_stats_list.Viol_count 329
_Distance_constraint_stats_list.Viol_total 2458.146
_Distance_constraint_stats_list.Viol_max 2.409
_Distance_constraint_stats_list.Viol_rms 0.3197
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1798
_Distance_constraint_stats_list.Viol_average_violations_only 0.3558
_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 GLN 18.297 1.454 6 10 "[ * *.+ -*** .*** 2 ]"
1 3 VAL 0.557 0.237 16 0 "[ . 1 . 2 ]"
1 4 VAL 8.706 0.927 9 8 "[* ** *+* .- * 2 ]"
1 5 ALA 10.394 1.036 6 6 "[ .+ -** .* * 2 ]"
1 6 ILE 10.417 1.454 6 7 "[ - *.+ * 1* .** 2 ]"
1 7 ALA 10.423 0.927 9 8 "[* ** *+* .- * 2 ]"
1 8 SER 1.296 1.036 6 1 "[ .+ 1 . 2 ]"
1 9 ASN 0.694 0.577 16 1 "[ . 1 .+ 2 ]"
1 10 ILE 1.717 0.456 16 0 "[ . 1 . 2 ]"
1 11 GLY 0.033 0.022 3 0 "[ . 1 . 2 ]"
1 13 LYS 8.898 0.765 17 5 "[ * . 1 * . + -2*]"
1 14 GLN 1.929 0.426 3 0 "[ . 1 . 2 ]"
1 15 ALA 6.121 0.624 19 5 "[ - . * 1 * . * +2 ]"
1 16 LEU 9.209 0.765 17 5 "[ * . 1 * . + -2*]"
1 17 GLU 2.028 0.426 3 0 "[ . 1 . 2 ]"
1 18 THR 6.137 0.624 19 5 "[ - . * 1 * . * +2 ]"
1 19 VAL 0.640 0.283 5 0 "[ . 1 . 2 ]"
1 20 GLN 2.289 0.357 21 0 "[ . 1 . 2 ]"
1 21 ARG 0.016 0.011 16 0 "[ . 1 . 2 ]"
1 22 LEU 0.328 0.283 5 0 "[ . 1 . 2 ]"
1 23 LEU 4.220 0.357 21 0 "[ . 1 . 2 ]"
1 24 PRO 4.091 0.606 17 1 "[ . 1 . + 2 ]"
1 25 VAL 2.306 0.293 5 0 "[ . 1 . 2 ]"
1 26 LEU 2.029 0.351 1 0 "[ . 1 . 2 ]"
1 27 CYS 12.080 0.896 8 7 "[ -* +*1* .** 2 ]"
1 28 GLN 2.306 0.293 5 0 "[ . 1 . 2 ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 HIS 7.989 0.896 8 6 "[ -* +*1* .* 2 ]"
1 34 PRO 0.741 0.398 8 0 "[ . 1 . 2 ]"
1 35 GLU 0.487 0.219 5 0 "[ . 1 . 2 ]"
1 37 VAL 0.741 0.398 8 0 "[ . 1 . 2 ]"
1 38 VAL 3.758 0.433 3 0 "[ . 1 . 2 ]"
1 39 ALA 1.527 0.362 6 0 "[ . 1 . 2 ]"
1 40 ILE 0.080 0.077 15 0 "[ . 1 . 2 ]"
1 41 ALA 5.058 0.433 3 0 "[ . 1 . 2 ]"
1 42 SER 10.780 1.347 21 10 "[*** ** 1 - ** *+]"
1 43 HIS 26.387 2.409 18 18 "[*** ******** *.**+*-*]"
1 44 ASP 1.787 0.317 13 0 "[ . 1 . 2 ]"
1 45 GLY 9.253 1.347 21 10 "[*** ** 1 - ** *+]"
1 46 GLY 26.307 2.409 18 18 "[*** ******** *.**+*-*]"
1 47 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 GLN 6.026 1.016 21 4 "[ * . 1- * . 2+]"
1 50 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 GLU 6.026 1.016 21 4 "[ * . 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 GLN HA 1 5 ALA H . . 4.200 4.635 4.472 4.897 0.697 18 5 "[ . -** .* + 2 ]" 2
2 1 3 VAL HA 1 6 ILE H . . 3.600 3.447 3.097 3.837 0.237 16 0 "[ . 1 . 2 ]" 2
3 1 4 VAL HA 1 7 ALA H . . 3.600 4.009 3.526 4.527 0.927 9 8 "[* ** *+* .- * 2 ]" 2
4 1 5 ALA HA 1 8 SER H . . 3.600 3.561 3.303 4.636 1.036 6 1 "[ .+ 1 . 2 ]" 2
5 1 6 ILE HA 1 9 ASN H . . 3.600 3.513 3.349 4.177 0.577 16 1 "[ . 1 .+ 2 ]" 2
6 1 7 ALA HA 1 10 ILE H . . 3.600 3.645 3.407 4.056 0.456 16 0 "[ . 1 . 2 ]" 2
7 1 8 SER HA 1 11 GLY H . . 3.600 3.340 2.947 3.622 0.022 3 0 "[ . 1 . 2 ]" 2
8 1 13 LYS HA 1 16 LEU H . . 3.700 4.124 3.729 4.465 0.765 17 5 "[ * . 1 * . + -2*]" 2
9 1 14 GLN HA 1 17 GLU H . . 4.100 3.991 3.554 4.526 0.426 3 0 "[ . 1 . 2 ]" 2
10 1 15 ALA HA 1 18 THR H . . 3.700 3.989 3.650 4.324 0.624 19 5 "[ - . * 1 * . * +2 ]" 2
11 1 16 LEU HA 1 19 VAL H . . 3.700 3.580 3.358 3.913 0.213 7 0 "[ . 1 . 2 ]" 2
12 1 17 GLU HA 1 20 GLN H . . 3.700 3.559 3.168 3.771 0.071 10 0 "[ . 1 . 2 ]" 2
13 1 18 THR HA 1 21 ARG H . . 3.700 3.430 3.159 3.711 0.011 16 0 "[ . 1 . 2 ]" 2
14 1 19 VAL HA 1 22 LEU H . . 3.700 3.413 3.067 3.983 0.283 5 0 "[ . 1 . 2 ]" 2
15 1 20 GLN HA 1 23 LEU H . . 3.700 3.729 3.327 4.057 0.357 21 0 "[ . 1 . 2 ]" 2
16 1 23 LEU HA 1 26 LEU H . . 3.700 3.778 3.550 4.051 0.351 1 0 "[ . 1 . 2 ]" 2
17 1 24 PRO HA 1 27 CYS H . . 3.600 3.769 3.387 4.206 0.606 17 1 "[ . 1 . + 2 ]" 2
18 1 25 VAL HA 1 28 GLN H . . 3.600 3.700 3.481 3.893 0.293 5 0 "[ . 1 . 2 ]" 2
19 1 26 LEU HA 1 29 ALA H . . 3.600 3.334 3.049 3.463 . 0 0 "[ . 1 . 2 ]" 2
20 1 27 CYS HA 1 30 HIS H . . 3.500 3.878 3.444 4.396 0.896 8 6 "[ -* +*1* .* 2 ]" 2
21 1 34 PRO HA 1 37 VAL H . . 3.700 3.508 3.062 4.098 0.398 8 0 "[ . 1 . 2 ]" 2
22 1 35 GLU HA 1 38 VAL H . . 3.700 3.573 3.170 3.919 0.219 5 0 "[ . 1 . 2 ]" 2
23 1 38 VAL HA 1 41 ALA H . . 3.600 3.746 3.434 4.033 0.433 3 0 "[ . 1 . 2 ]" 2
24 1 39 ALA HA 1 42 SER H . . 3.600 3.628 3.370 3.962 0.362 6 0 "[ . 1 . 2 ]" 2
25 1 40 ILE HA 1 43 HIS H . . 3.600 3.489 3.289 3.677 0.077 15 0 "[ . 1 . 2 ]" 2
26 1 41 ALA HA 1 44 ASP H . . 3.600 3.593 3.328 3.917 0.317 13 0 "[ . 1 . 2 ]" 2
27 1 42 SER HA 1 45 GLY H . . 3.650 4.079 3.404 4.997 1.347 21 10 "[*** ** 1 - ** *+]" 2
28 1 43 HIS HA 1 46 GLY H . . 3.600 4.853 3.698 6.009 2.409 18 18 "[*** ******** *.**+*-*]" 2
29 1 47 LYS HA 1 50 LEU H . . 3.600 3.274 2.839 3.589 . 0 0 "[ . 1 . 2 ]" 2
30 1 48 GLN HA 1 51 GLU H . . 3.700 3.862 3.205 4.716 1.016 21 4 "[ * . 1- * . 2+]" 2
31 1 2 GLN HA 1 6 ILE H . . 4.700 5.135 4.659 6.154 1.454 6 6 "[ - *.+ * 1* . * 2 ]" 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 43
_Distance_constraint_stats_list.Viol_count 203
_Distance_constraint_stats_list.Viol_total 2202.897
_Distance_constraint_stats_list.Viol_max 2.688
_Distance_constraint_stats_list.Viol_rms 0.3342
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1162
_Distance_constraint_stats_list.Viol_average_violations_only 0.5167
_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 GLN 8.153 1.604 12 6 "[** * 1 +* . 2-]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ALA 8.153 1.604 12 6 "[** * 1 +* . 2-]"
1 8 SER 0.998 0.248 17 0 "[ . 1 . 2 ]"
1 9 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 LYS 87.360 2.688 21 18 "[******* ** ***.-****+]"
1 15 ALA 0.731 0.241 20 0 "[ . 1 . 2 ]"
1 16 LEU 0.731 0.241 20 0 "[ . 1 . 2 ]"
1 17 GLU 72.605 2.688 21 18 "[******* ** ***.-****+]"
1 18 THR 8.265 0.698 21 9 "[** * *1 * .- **+]"
1 19 VAL 0.417 0.112 20 0 "[ . 1 . 2 ]"
1 20 GLN 0.417 0.112 20 0 "[ . 1 . 2 ]"
1 21 ARG 2.852 0.761 11 1 "[ . 1+ . 2 ]"
1 22 LEU 2.852 0.761 11 1 "[ . 1+ . 2 ]"
1 23 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 HIS 0.208 0.187 21 0 "[ . 1 . 2 ]"
1 44 ASP 0.208 0.187 21 0 "[ . 1 . 2 ]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 LYS 4.181 0.629 1 3 "[+ . -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 GLN H 1 2 GLN QB . . 3.580 2.724 2.094 3.311 . 0 0 "[ . 1 . 2 ]" 3
2 1 2 GLN H 1 2 GLN QG . . 4.590 3.061 1.811 4.264 . 0 0 "[ . 1 . 2 ]" 3
3 1 2 GLN HA 1 2 GLN QG . . 3.610 2.894 2.164 3.499 . 0 0 "[ . 1 . 2 ]" 3
4 1 2 GLN QB 1 4 VAL H . . 3.490 2.889 2.476 3.313 . 0 0 "[ . 1 . 2 ]" 3
5 1 2 GLN QB 1 5 ALA MB . . 4.260 3.437 2.677 4.206 . 0 0 "[ . 1 . 2 ]" 3
6 1 2 GLN QG 1 3 VAL H . . 4.470 3.036 2.050 4.252 . 0 0 "[ . 1 . 2 ]" 3
7 1 2 GLN QG 1 4 VAL QG . . 4.150 2.329 1.779 3.718 . 0 0 "[ . 1 . 2 ]" 3
8 1 2 GLN QG 1 5 ALA MB . . 4.480 3.307 1.912 4.962 0.482 2 0 "[ . 1 . 2 ]" 3
9 1 2 GLN QE 1 5 ALA MB . . 3.970 3.939 2.305 5.574 1.604 12 6 "[** * 1 +* . 2-]" 3
10 1 8 SER H 1 8 SER QB . . 2.660 2.618 2.295 2.908 0.248 17 0 "[ . 1 . 2 ]" 3
11 1 8 SER QB 1 9 ASN H . . 3.660 2.971 2.447 3.550 . 0 0 "[ . 1 . 2 ]" 3
12 1 9 ASN HA 1 9 ASN QB . . 2.580 2.399 2.261 2.539 . 0 0 "[ . 1 . 2 ]" 3
13 1 11 GLY QA 1 12 GLY QA . . 5.180 3.757 3.674 3.807 . 0 0 "[ . 1 . 2 ]" 3
14 1 11 GLY QA 1 13 LYS H . . 4.110 3.195 2.982 3.456 . 0 0 "[ . 1 . 2 ]" 3
15 1 13 LYS H 1 13 LYS QB . . 3.620 2.662 2.243 3.187 . 0 0 "[ . 1 . 2 ]" 3
16 1 13 LYS HA 1 13 LYS QD . . 3.950 4.063 3.341 4.336 0.386 16 0 "[ . 1 . 2 ]" 3
17 1 13 LYS QB 1 13 LYS QG . . 2.330 2.067 2.018 2.090 . 0 0 "[ . 1 . 2 ]" 3
18 1 13 LYS QB 1 13 LYS QD . . 2.490 2.294 2.095 2.484 . 0 0 "[ . 1 . 2 ]" 3
19 1 13 LYS QB 1 13 LYS QE . . 3.180 2.340 1.867 3.675 0.495 10 0 "[ . 1 . 2 ]" 3
20 1 13 LYS QB 1 17 GLU QB . . 3.730 3.422 2.124 4.055 0.325 2 0 "[ . 1 . 2 ]" 3
21 1 13 LYS QB 1 17 GLU QG . . 4.140 4.211 2.527 4.946 0.806 7 1 "[ . + 1 . 2 ]" 3
22 1 13 LYS QB 1 18 THR H . . 4.680 5.037 4.330 5.378 0.698 21 9 "[** * *1 * .- **+]" 3
23 1 13 LYS QE 1 13 LYS QG . . 2.670 2.485 2.071 2.895 0.225 19 0 "[ . 1 . 2 ]" 3
24 1 13 LYS QG 1 17 GLU QB . . 4.170 4.891 2.903 5.833 1.663 17 13 "[** * -1 ***.*+****]" 3
25 1 13 LYS QD 1 13 LYS QE . . 2.340 2.026 1.967 2.090 . 0 0 "[ . 1 . 2 ]" 3
26 1 13 LYS QD 1 17 GLU QB . . 5.020 5.184 3.363 6.244 1.224 2 8 "[*+ * *1 *. *-*]" 3
27 1 13 LYS QE 1 17 GLU H . . 4.040 4.576 3.399 6.022 1.982 6 10 "[ **.+* * *- . * **]" 3
28 1 13 LYS QE 1 17 GLU HA . . 3.940 5.092 3.349 6.628 2.688 21 18 "[******* ** ***.-****+]" 3
29 1 15 ALA H 1 16 LEU QB . . 4.530 4.305 3.667 4.771 0.241 20 0 "[ . 1 . 2 ]" 3
30 1 17 GLU QB 1 17 GLU QG . . 2.490 2.003 1.972 2.017 . 0 0 "[ . 1 . 2 ]" 3
31 1 19 VAL H 1 20 GLN QB . . 4.520 4.413 4.154 4.632 0.112 20 0 "[ . 1 . 2 ]" 3
32 1 20 GLN H 1 20 GLN QB . . 3.250 2.262 2.047 2.447 . 0 0 "[ . 1 . 2 ]" 3
33 1 21 ARG QG 1 22 LEU H . . 3.840 3.903 3.426 4.601 0.761 11 1 "[ . 1+ . 2 ]" 3
34 1 22 LEU H 1 23 LEU QB . . 5.340 4.130 4.020 4.252 . 0 0 "[ . 1 . 2 ]" 3
35 1 23 LEU H 1 23 LEU QB . . 3.190 2.221 2.154 2.254 . 0 0 "[ . 1 . 2 ]" 3
36 1 23 LEU QB 1 23 LEU QD . . 2.540 1.897 1.853 1.934 . 0 0 "[ . 1 . 2 ]" 3
37 1 39 ALA MB 1 40 ILE QG . . 5.340 3.159 2.996 3.317 . 0 0 "[ . 1 . 2 ]" 3
38 1 40 ILE H 1 40 ILE QG . . 4.020 2.246 2.070 2.573 . 0 0 "[ . 1 . 2 ]" 3
39 1 43 HIS H 1 43 HIS QB . . 3.130 2.260 2.125 2.350 . 0 0 "[ . 1 . 2 ]" 3
40 1 43 HIS QB 1 44 ASP HA . . 4.560 4.272 3.902 4.747 0.187 21 0 "[ . 1 . 2 ]" 3
41 1 46 GLY H 1 46 GLY QA . . 2.580 2.430 2.250 2.499 . 0 0 "[ . 1 . 2 ]" 3
42 1 46 GLY QA 1 47 LYS HA . . 4.790 3.959 3.925 3.986 . 0 0 "[ . 1 . 2 ]" 3
43 1 47 LYS H 1 47 LYS QE . . 5.340 5.138 3.387 5.969 0.629 1 3 "[+ . -1 . 2*]" 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 83
_Distance_constraint_stats_list.Viol_count 217
_Distance_constraint_stats_list.Viol_total 2357.441
_Distance_constraint_stats_list.Viol_max 2.686
_Distance_constraint_stats_list.Viol_rms 0.2682
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0644
_Distance_constraint_stats_list.Viol_average_violations_only 0.5173
_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 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 SER 2.625 0.669 7 2 "[ . + 1 .- 2 ]"
1 9 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 ILE 6.544 0.995 12 2 "[ . 1 +- . 2 ]"
1 12 GLY 5.889 0.995 12 2 "[ . 1 +- . 2 ]"
1 13 LYS 0.982 0.257 11 0 "[ . 1 . 2 ]"
1 14 GLN 0.267 0.095 17 0 "[ . 1 . 2 ]"
1 15 ALA 27.193 2.686 19 17 "[*** - ** 1********+**]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 GLU 2.625 0.669 7 2 "[ . + 1 .- 2 ]"
1 18 THR 27.193 2.686 19 17 "[*** - ** 1********+**]"
1 19 VAL 18.548 1.382 4 19 "[***+.** -************]"
1 20 GLN 0.823 0.122 7 0 "[ . 1 . 2 ]"
1 21 ARG 1.866 0.510 11 1 "[ . 1+ . 2 ]"
1 22 LEU 0.510 0.510 11 1 "[ . 1+ . 2 ]"
1 23 LEU 15.133 2.049 20 12 "[*- *. * 1** *.* **+*]"
1 24 PRO 25.211 2.049 20 15 "[** ** ** 1** *** **+-]"
1 25 VAL 0.093 0.093 20 0 "[ . 1 . 2 ]"
1 26 LEU 9.197 0.462 18 0 "[ . 1 . 2 ]"
1 28 GLN 10.079 1.254 8 9 "[ * * + 1 * ** **-]"
1 29 ALA 13.847 2.042 8 4 "[ * . +*1 .- 2 ]"
1 30 HIS 13.847 2.042 8 4 "[ * . +*1 .- 2 ]"
1 34 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 GLU 0.353 0.094 20 0 "[ . 1 . 2 ]"
1 37 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 20.719 1.977 7 19 "[****.*+ -************]"
1 41 ALA 0.252 0.160 18 0 "[ . 1 . 2 ]"
1 42 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 HIS 5.879 1.977 7 1 "[ . + 1 . 2 ]"
1 44 ASP 2.816 1.354 7 1 "[ . + 1 . 2 ]"
1 45 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 LYS 0.014 0.007 2 0 "[ . 1 . 2 ]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 GLU 0.000 0.000 . 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 2 GLN H 1 5 ALA MB . . 5.040 2.432 1.677 3.099 . 0 0 "[ . 1 . 2 ]" 4
2 1 38 VAL MG2 1 42 SER H . . 5.110 4.176 3.829 4.444 . 0 0 "[ . 1 . 2 ]" 4
3 1 10 ILE HA 1 12 GLY H . . 4.360 4.422 3.524 5.355 0.995 12 2 "[ . 1 +- . 2 ]" 4
4 1 43 HIS HA 1 44 ASP H . . 3.530 3.540 3.479 3.580 0.050 14 0 "[ . 1 . 2 ]" 4
5 1 43 HIS HB2 1 44 ASP H . . 4.090 3.907 3.625 4.304 0.214 21 0 "[ . 1 . 2 ]" 4
6 1 43 HIS HB3 1 44 ASP H . . 3.510 2.619 2.171 3.430 . 0 0 "[ . 1 . 2 ]" 4
7 1 34 PRO QB 1 35 GLU HA . . 5.160 4.097 3.847 4.385 . 0 0 "[ . 1 . 2 ]" 4
8 1 35 GLU H 1 35 GLU QG . . 3.150 2.498 1.736 3.244 0.094 20 0 "[ . 1 . 2 ]" 4
9 1 35 GLU HA 1 35 GLU QB . . 2.500 2.269 2.141 2.417 . 0 0 "[ . 1 . 2 ]" 4
10 1 35 GLU HA 1 35 GLU QG . . 3.520 3.110 2.407 3.552 0.032 6 0 "[ . 1 . 2 ]" 4
11 1 45 GLY H 1 45 GLY HA3 . . 2.730 2.442 2.303 2.581 . 0 0 "[ . 1 . 2 ]" 4
12 1 35 GLU H 1 35 GLU HA . . 2.940 2.815 2.775 2.948 0.008 8 0 "[ . 1 . 2 ]" 4
13 1 8 SER H 1 8 SER HA . . 2.940 2.832 2.782 2.863 . 0 0 "[ . 1 . 2 ]" 4
14 1 47 LYS H 1 47 LYS HA . . 2.930 2.856 2.785 2.937 0.007 2 0 "[ . 1 . 2 ]" 4
15 1 8 SER H 1 17 GLU QG . . 4.020 3.991 3.563 4.689 0.669 7 2 "[ . + 1 .- 2 ]" 4
16 1 25 VAL HB 1 26 LEU H . . 3.410 2.314 2.177 2.453 . 0 0 "[ . 1 . 2 ]" 4
17 1 26 LEU H 1 26 LEU QD . . 2.730 2.476 2.187 2.916 0.186 20 0 "[ . 1 . 2 ]" 4
18 1 41 ALA HA 1 43 HIS H . . 4.440 4.215 3.845 4.600 0.160 18 0 "[ . 1 . 2 ]" 4
19 1 43 HIS H 1 44 ASP QB . . 4.470 4.286 4.119 4.511 0.041 19 0 "[ . 1 . 2 ]" 4
20 1 15 ALA H 1 18 THR MG . . 3.740 4.993 2.850 6.426 2.686 19 17 "[*** - ** 1********+**]" 4
21 1 9 ASN H 1 9 ASN HB2 . . 3.770 2.455 2.094 2.808 . 0 0 "[ . 1 . 2 ]" 4
22 1 9 ASN H 1 9 ASN HB3 . . 3.770 2.686 2.281 3.576 . 0 0 "[ . 1 . 2 ]" 4
23 1 13 LYS QB 1 14 GLN H . . 4.360 3.737 3.455 3.896 . 0 0 "[ . 1 . 2 ]" 4
24 1 2 GLN HA 1 4 VAL H . . 4.720 4.353 4.091 4.685 . 0 0 "[ . 1 . 2 ]" 4
25 1 49 ALA H 1 50 LEU HB2 . . 5.400 4.185 3.795 4.599 . 0 0 "[ . 1 . 2 ]" 4
26 1 4 VAL HA 1 5 ALA H . . 3.540 3.363 3.017 3.505 . 0 0 "[ . 1 . 2 ]" 4
27 1 22 LEU QB 1 23 LEU H . . 4.750 3.052 2.684 3.382 . 0 0 "[ . 1 . 2 ]" 4
28 1 22 LEU HG 1 23 LEU H . . 5.020 4.739 4.438 4.961 . 0 0 "[ . 1 . 2 ]" 4
29 1 30 HIS H 1 30 HIS HB2 . . 4.160 2.553 2.412 2.817 . 0 0 "[ . 1 . 2 ]" 4
30 1 30 HIS H 1 30 HIS HB3 . . 4.160 3.621 3.252 3.748 . 0 0 "[ . 1 . 2 ]" 4
31 1 8 SER HA 1 10 ILE H . . 5.460 4.282 3.750 4.759 . 0 0 "[ . 1 . 2 ]" 4
32 1 10 ILE H 1 10 ILE MD . . 3.290 3.143 2.210 3.645 0.355 12 0 "[ . 1 . 2 ]" 4
33 1 29 ALA MB 1 30 HIS HD2 . . 3.290 3.063 2.292 5.089 1.799 8 4 "[ * . +*1 .- 2 ]" 4
34 1 43 HIS HB3 1 43 HIS HD2 . . 3.490 2.812 2.680 3.977 0.487 7 0 "[ . 1 . 2 ]" 4
35 1 21 ARG HA 1 21 ARG HE . . 5.330 3.138 1.753 4.695 . 0 0 "[ . 1 . 2 ]" 4
36 1 21 ARG QB 1 21 ARG HE . . 3.910 3.160 1.921 4.230 0.320 7 0 "[ . 1 . 2 ]" 4
37 1 21 ARG HE 1 21 ARG QG . . 3.650 2.550 2.062 3.206 . 0 0 "[ . 1 . 2 ]" 4
38 1 43 HIS HD2 1 44 ASP HA . . 4.780 3.851 2.966 6.134 1.354 7 1 "[ . + 1 . 2 ]" 4
39 1 3 VAL H 1 4 VAL H . . 3.140 2.788 2.688 2.889 . 0 0 "[ . 1 . 2 ]" 4
40 1 37 VAL H 1 38 VAL H . . 4.520 2.373 2.075 2.782 . 0 0 "[ . 1 . 2 ]" 4
41 1 8 SER H 1 9 ASN H . . 3.750 2.565 2.457 2.680 . 0 0 "[ . 1 . 2 ]" 4
42 1 13 LYS H 1 14 GLN H . . 4.040 3.858 3.545 4.135 0.095 17 0 "[ . 1 . 2 ]" 4
43 1 16 LEU H 1 17 GLU H . . 4.480 2.243 1.866 2.785 . 0 0 "[ . 1 . 2 ]" 4
44 1 25 VAL H 1 26 LEU H . . 4.800 2.571 2.355 2.835 . 0 0 "[ . 1 . 2 ]" 4
45 1 25 VAL H 1 28 GLN H . . 5.070 4.573 4.193 4.829 . 0 0 "[ . 1 . 2 ]" 4
46 1 29 ALA H 1 30 HIS HD2 . . 5.280 5.531 4.628 7.322 2.042 8 4 "[ * . +*1 .- 2 ]" 4
47 1 38 VAL H 1 39 ALA H . . 3.730 2.451 2.172 2.882 . 0 0 "[ . 1 . 2 ]" 4
48 1 50 LEU H 1 51 GLU H . . 4.250 2.215 1.874 2.690 . 0 0 "[ . 1 . 2 ]" 4
49 1 18 THR H 1 21 ARG H . . 5.480 4.843 4.646 5.152 . 0 0 "[ . 1 . 2 ]" 4
50 1 43 HIS HD2 1 44 ASP H . . 4.790 3.816 2.920 5.586 0.796 7 1 "[ . + 1 . 2 ]" 4
51 1 12 GLY H 1 13 LYS HA . . 5.230 5.000 4.641 5.487 0.257 11 0 "[ . 1 . 2 ]" 4
52 1 3 VAL HA 1 5 ALA H . . 5.060 3.842 3.448 4.286 . 0 0 "[ . 1 . 2 ]" 4
53 1 25 VAL H 1 25 VAL HB . . 3.970 2.567 2.512 2.655 . 0 0 "[ . 1 . 2 ]" 4
54 1 35 GLU H 1 35 GLU QB . . 3.270 2.617 2.366 2.947 . 0 0 "[ . 1 . 2 ]" 4
55 1 20 GLN H 1 21 ARG QB . . 4.520 4.235 3.964 4.481 . 0 0 "[ . 1 . 2 ]" 4
56 1 21 ARG H 1 21 ARG QB . . 3.830 2.288 2.162 2.378 . 0 0 "[ . 1 . 2 ]" 4
57 1 40 ILE H 1 40 ILE HB . . 3.740 2.465 2.292 2.569 . 0 0 "[ . 1 . 2 ]" 4
58 1 21 ARG H 1 21 ARG QG . . 4.470 4.052 3.969 4.117 . 0 0 "[ . 1 . 2 ]" 4
59 1 39 ALA MB 1 40 ILE H . . 4.620 2.421 2.226 2.590 . 0 0 "[ . 1 . 2 ]" 4
60 1 40 ILE MG 1 44 ASP H . . 4.770 3.695 3.234 3.977 . 0 0 "[ . 1 . 2 ]" 4
61 1 40 ILE MG 1 43 HIS HD2 . . 5.390 4.306 2.319 7.367 1.977 7 1 "[ . + 1 . 2 ]" 4
62 1 38 VAL MG2 1 39 ALA H . . 3.750 3.443 3.266 3.731 . 0 0 "[ . 1 . 2 ]" 4
63 1 49 ALA MB 1 50 LEU HA . . 4.680 4.104 3.938 4.225 . 0 0 "[ . 1 . 2 ]" 4
64 1 50 LEU HA 1 50 LEU HG . . 3.930 3.648 3.597 3.681 . 0 0 "[ . 1 . 2 ]" 4
65 1 28 GLN HA 1 29 ALA HA . . 5.190 4.721 4.581 4.832 . 0 0 "[ . 1 . 2 ]" 4
66 1 40 ILE HA 1 40 ILE MG . . 3.500 2.479 2.397 2.645 . 0 0 "[ . 1 . 2 ]" 4
67 1 24 PRO HA 1 28 GLN HA . . 5.440 5.920 5.469 6.694 1.254 8 9 "[ * * + 1 * ** **-]" 4
68 1 23 LEU HG 1 24 PRO HA . . 3.230 3.951 3.240 5.279 2.049 20 12 "[*- *. * 1** *.* **+*]" 4
69 1 14 GLN HA 1 18 THR HB . . 5.380 4.566 4.027 5.283 . 0 0 "[ . 1 . 2 ]" 4
70 1 20 GLN HA 1 21 ARG HA . . 4.630 4.658 4.574 4.752 0.122 7 0 "[ . 1 . 2 ]" 4
71 1 23 LEU QD 1 24 PRO QD . . 4.090 2.839 2.475 3.327 . 0 0 "[ . 1 . 2 ]" 4
72 1 37 VAL HA 1 38 VAL HA . . 4.900 4.575 4.439 4.729 . 0 0 "[ . 1 . 2 ]" 4
73 1 21 ARG HA 1 21 ARG HD3 . . 4.270 3.083 1.942 3.942 . 0 0 "[ . 1 . 2 ]" 4
74 1 21 ARG HA 1 21 ARG HD2 . . 4.270 2.902 1.908 3.746 . 0 0 "[ . 1 . 2 ]" 4
75 1 40 ILE MG 1 44 ASP QB . . 3.710 2.835 2.378 3.352 . 0 0 "[ . 1 . 2 ]" 4
76 1 35 GLU QB 1 39 ALA MB . . 4.480 3.044 2.271 3.744 . 0 0 "[ . 1 . 2 ]" 4
77 1 19 VAL HA 1 19 VAL HB . . 2.870 2.531 2.410 3.022 0.152 8 0 "[ . 1 . 2 ]" 4
78 1 26 LEU HA 1 26 LEU HB2 . . 2.530 2.947 2.872 2.992 0.462 18 0 "[ . 1 . 2 ]" 4
79 1 21 ARG QG 1 22 LEU HA . . 4.720 3.938 3.359 5.230 0.510 11 1 "[ . 1+ . 2 ]" 4
80 1 25 VAL HB 1 26 LEU QD . . 3.210 2.721 2.420 3.303 0.093 20 0 "[ . 1 . 2 ]" 4
81 1 19 VAL HA 1 19 VAL QG . . 2.580 2.259 2.143 2.376 . 0 0 "[ . 1 . 2 ]" 4
82 1 19 VAL HB 1 40 ILE MD . . 2.550 3.408 2.163 3.932 1.382 4 19 "[***+.** -************]" 4
83 1 43 HIS HA 1 43 HIS HB2 . . 3.020 2.410 2.242 2.642 . 0 0 "[ . 1 . 2 ]" 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 27
_Distance_constraint_stats_list.Viol_count 116
_Distance_constraint_stats_list.Viol_total 901.801
_Distance_constraint_stats_list.Viol_max 1.266
_Distance_constraint_stats_list.Viol_rms 0.1947
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0757
_Distance_constraint_stats_list.Viol_average_violations_only 0.3702
_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 VAL 8.967 1.169 17 7 "[ * . 1*** * +- 2 ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 ILE 0.678 0.368 8 0 "[ . 1 . 2 ]"
1 8 SER 8.967 1.169 17 7 "[ * . 1*** * +- 2 ]"
1 9 ASN 0.359 0.359 12 0 "[ . 1 . 2 ]"
1 10 ILE 1.038 0.368 8 0 "[ . 1 . 2 ]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 LYS 10.087 1.144 6 10 "[ **.+* 1 ** . ** -*]"
1 16 LEU 5.181 1.144 6 5 "[ *-.+* 1 . 2*]"
1 17 GLU 4.906 0.737 12 6 "[ . 1 +* . ** -*]"
1 19 VAL 16.073 1.266 4 14 "[***+.** ******* * ]"
1 21 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 LEU 7.677 0.635 3 9 "[**+-.** *1 * *. 2 ]"
1 25 VAL 5.272 0.731 19 3 "[ . 1 .* +- ]"
1 28 GLN 5.272 0.731 19 3 "[ . 1 .* +- ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 8.396 1.266 4 7 "[ +. -*** * * ]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 LYS 1.506 0.151 8 0 "[ . 1 . 2 ]"
1 48 GLN 0.000 0.000 . 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 VAL HA 1 8 SER QB . . 4.720 5.101 3.967 5.889 1.169 17 7 "[ * . 1*** * +- 2 ]" 5
2 1 5 ALA HA 1 8 SER QB . . 4.490 3.147 2.330 3.937 . 0 0 "[ . 1 . 2 ]" 5
3 1 6 ILE HA 1 10 ILE QG . . 5.340 4.231 3.509 5.708 0.368 8 0 "[ . 1 . 2 ]" 5
4 1 8 SER HA 1 8 SER QB . . 2.610 2.266 2.160 2.419 . 0 0 "[ . 1 . 2 ]" 5
5 1 9 ASN QB 1 10 ILE MD . . 5.040 3.368 2.268 4.445 . 0 0 "[ . 1 . 2 ]" 5
6 1 9 ASN QD 1 10 ILE MD . . 5.340 4.091 2.145 5.699 0.359 12 0 "[ . 1 . 2 ]" 5
7 1 10 ILE H 1 10 ILE QG . . 3.860 2.380 1.981 3.553 . 0 0 "[ . 1 . 2 ]" 5
8 1 10 ILE HA 1 10 ILE QG . . 3.560 2.762 2.185 3.066 . 0 0 "[ . 1 . 2 ]" 5
9 1 10 ILE HA 1 11 GLY QA . . 4.990 4.441 4.403 4.486 . 0 0 "[ . 1 . 2 ]" 5
10 1 19 VAL QG 1 40 ILE QG . . 3.830 2.306 1.831 2.841 . 0 0 "[ . 1 . 2 ]" 5
11 1 13 LYS QG 1 16 LEU H . . 5.330 4.810 4.089 5.355 0.025 16 0 "[ . 1 . 2 ]" 5
12 1 13 LYS QE 1 16 LEU QB . . 3.610 3.106 1.958 4.754 1.144 6 5 "[ *-.+* 1 . 2*]" 5
13 1 21 ARG HA 1 21 ARG QD . . 3.700 2.290 1.887 3.415 . 0 0 "[ . 1 . 2 ]" 5
14 1 29 ALA MB 1 30 HIS QB . . 5.340 3.517 3.121 3.747 . 0 0 "[ . 1 . 2 ]" 5
15 1 30 HIS H 1 30 HIS QB . . 3.500 2.501 2.377 2.731 . 0 0 "[ . 1 . 2 ]" 5
16 1 30 HIS QB 1 30 HIS HD2 . . 3.360 2.871 2.648 3.300 . 0 0 "[ . 1 . 2 ]" 5
17 1 36 GLN QB 1 36 GLN QG . . 2.360 2.057 1.997 2.089 . 0 0 "[ . 1 . 2 ]" 5
18 1 46 GLY QA 1 47 LYS H . . 2.980 2.430 2.249 2.914 . 0 0 "[ . 1 . 2 ]" 5
19 1 46 GLY QA 1 48 GLN H . . 4.630 3.730 3.454 3.966 . 0 0 "[ . 1 . 2 ]" 5
20 1 47 LYS HA 1 47 LYS QB . . 2.390 2.459 2.324 2.541 0.151 8 0 "[ . 1 . 2 ]" 5
21 1 19 VAL HB 1 40 ILE QG . . 3.460 3.801 2.696 4.726 1.266 4 7 "[ +. -*** * * ]" 5
22 1 4 VAL QG 1 22 LEU HG . . 3.060 2.241 1.812 2.768 . 0 0 "[ . 1 . 2 ]" 5
23 1 8 SER QB 1 17 GLU QB . . 3.780 2.439 1.838 3.292 . 0 0 "[ . 1 . 2 ]" 5
24 1 13 LYS QG 1 17 GLU QG . . 5.210 5.207 3.894 5.947 0.737 12 6 "[ . 1 +* . ** -*]" 5
25 1 25 VAL HB 1 28 GLN QB . . 5.340 5.583 5.229 6.071 0.731 19 3 "[ . 1 .* +- ]" 5
26 1 13 LYS QE 1 17 GLU QG . . 5.340 4.473 1.962 5.191 . 0 0 "[ . 1 . 2 ]" 5
27 1 19 VAL HB 1 23 LEU QB . . 5.340 5.680 4.847 5.975 0.635 3 9 "[**+-.** *1 * *. 2 ]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 111.296
_Distance_constraint_stats_list.Viol_max 1.291
_Distance_constraint_stats_list.Viol_rms 0.1186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0180
_Distance_constraint_stats_list.Viol_average_violations_only 0.4077
_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 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 VAL 1.006 0.415 16 0 "[ . 1 . 2 ]"
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 ILE 1.006 0.415 16 0 "[ . 1 . 2 ]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 GLY 4.294 1.291 14 4 "[** . 1 -+. 2 ]"
1 47 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 ALA 4.294 1.291 14 4 "[** . 1 -+. 2 ]"
1 50 LEU 0.000 0.000 . 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 2 GLN HA 1 5 ALA MB . . 4.900 4.394 4.052 4.756 . 0 0 "[ . 1 . 2 ]" 6
2 1 3 VAL HA 1 6 ILE HB . . 4.900 3.519 2.399 5.315 0.415 16 0 "[ . 1 . 2 ]" 6
3 1 4 VAL HA 1 7 ALA MB . . 4.900 3.266 2.579 3.924 . 0 0 "[ . 1 . 2 ]" 6
4 1 7 ALA HA 1 10 ILE HB . . 4.900 3.285 2.830 4.027 . 0 0 "[ . 1 . 2 ]" 6
5 1 13 LYS HA 1 16 LEU HB2 . . 4.900 4.170 2.954 4.707 . 0 0 "[ . 1 . 2 ]" 6
6 1 17 GLU HA 1 20 GLN HB2 . . 4.900 3.306 2.744 4.000 . 0 0 "[ . 1 . 2 ]" 6
7 1 18 THR HA 1 21 ARG QB . . 4.900 2.830 2.395 3.307 . 0 0 "[ . 1 . 2 ]" 6
8 1 24 PRO HA 1 27 CYS HB3 . . 4.900 3.778 2.424 4.563 . 0 0 "[ . 1 . 2 ]" 6
9 1 24 PRO HA 1 27 CYS HB2 . . 4.900 3.372 2.263 4.727 . 0 0 "[ . 1 . 2 ]" 6
10 1 25 VAL HA 1 28 GLN HB3 . . 4.900 3.379 2.943 4.473 . 0 0 "[ . 1 . 2 ]" 6
11 1 38 VAL HA 1 41 ALA MB . . 4.900 2.684 2.153 3.118 . 0 0 "[ . 1 . 2 ]" 6
12 1 46 GLY QA 1 49 ALA MB . . 4.900 4.451 3.118 6.191 1.291 14 4 "[** . 1 -+. 2 ]" 6
13 1 47 LYS HA 1 50 LEU HB2 . . 4.900 2.500 1.949 3.174 . 0 0 "[ . 1 . 2 ]" 6
14 1 40 ILE HA 1 43 HIS HB3 . . 4.900 2.851 2.183 3.364 . 0 0 "[ . 1 . 2 ]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 41
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 3 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 GLU 0.000 0.000 . 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 3 VAL HA 1 4 VAL H . . 3.600 3.519 3.484 3.553 . 0 0 "[ . 1 . 2 ]" 7
2 1 5 ALA HA 1 6 ILE H . . 3.600 3.517 3.155 3.566 . 0 0 "[ . 1 . 2 ]" 7
3 1 6 ILE HA 1 7 ALA H . . 3.600 3.543 3.461 3.575 . 0 0 "[ . 1 . 2 ]" 7
4 1 7 ALA HA 1 8 SER H . . 3.600 3.527 3.488 3.553 . 0 0 "[ . 1 . 2 ]" 7
5 1 8 SER HA 1 9 ASN H . . 3.600 3.503 3.452 3.575 . 0 0 "[ . 1 . 2 ]" 7
6 1 9 ASN HA 1 10 ILE H . . 3.600 3.512 3.437 3.566 . 0 0 "[ . 1 . 2 ]" 7
7 1 10 ILE HA 1 11 GLY H . . 3.600 3.523 3.469 3.561 . 0 0 "[ . 1 . 2 ]" 7
8 1 11 GLY QA 1 12 GLY H . . 3.600 2.736 2.487 2.919 . 0 0 "[ . 1 . 2 ]" 7
9 1 12 GLY QA 1 13 LYS H . . 3.600 2.820 2.550 2.926 . 0 0 "[ . 1 . 2 ]" 7
10 1 13 LYS HA 1 14 GLN H . . 3.600 2.269 2.117 2.458 . 0 0 "[ . 1 . 2 ]" 7
11 1 14 GLN HA 1 15 ALA H . . 3.600 3.466 2.582 3.576 . 0 0 "[ . 1 . 2 ]" 7
12 1 15 ALA HA 1 16 LEU H . . 3.600 3.352 2.915 3.569 . 0 0 "[ . 1 . 2 ]" 7
13 1 16 LEU HA 1 17 GLU H . . 3.600 3.529 3.423 3.579 . 0 0 "[ . 1 . 2 ]" 7
14 1 17 GLU HA 1 18 THR H . . 3.600 3.510 3.437 3.543 . 0 0 "[ . 1 . 2 ]" 7
15 1 18 THR HA 1 19 VAL H . . 3.600 3.544 3.496 3.583 . 0 0 "[ . 1 . 2 ]" 7
16 1 19 VAL HA 1 20 GLN H . . 3.600 3.490 3.416 3.568 . 0 0 "[ . 1 . 2 ]" 7
17 1 20 GLN HA 1 21 ARG H . . 3.600 3.465 3.376 3.525 . 0 0 "[ . 1 . 2 ]" 7
18 1 21 ARG HA 1 22 LEU H . . 3.600 3.518 3.419 3.556 . 0 0 "[ . 1 . 2 ]" 7
19 1 22 LEU HA 1 23 LEU H . . 3.600 3.403 3.251 3.525 . 0 0 "[ . 1 . 2 ]" 7
20 1 24 PRO HA 1 25 VAL H . . 3.600 3.464 3.346 3.558 . 0 0 "[ . 1 . 2 ]" 7
21 1 25 VAL HA 1 26 LEU H . . 3.600 3.565 3.550 3.574 . 0 0 "[ . 1 . 2 ]" 7
22 1 26 LEU HA 1 27 CYS H . . 3.600 3.503 3.453 3.545 . 0 0 "[ . 1 . 2 ]" 7
23 1 27 CYS HA 1 28 GLN H . . 3.600 3.467 3.367 3.543 . 0 0 "[ . 1 . 2 ]" 7
24 1 28 GLN HA 1 29 ALA H . . 3.600 3.518 3.398 3.545 . 0 0 "[ . 1 . 2 ]" 7
25 1 29 ALA HA 1 30 HIS H . . 3.600 3.536 3.351 3.591 . 0 0 "[ . 1 . 2 ]" 7
26 1 30 HIS HA 1 31 GLY H . . 3.600 3.553 3.444 3.576 . 0 0 "[ . 1 . 2 ]" 7
27 1 31 GLY QA 1 32 LEU H . . 3.600 2.818 2.575 2.916 . 0 0 "[ . 1 . 2 ]" 7
28 1 32 LEU HA 1 33 THR H . . 3.600 3.407 3.163 3.565 . 0 0 "[ . 1 . 2 ]" 7
29 1 34 PRO HA 1 35 GLU H . . 3.600 3.408 3.119 3.537 . 0 0 "[ . 1 . 2 ]" 7
30 1 35 GLU HA 1 36 GLN H . . 3.600 3.520 3.449 3.564 . 0 0 "[ . 1 . 2 ]" 7
31 1 36 GLN HA 1 37 VAL H . . 3.600 3.351 3.170 3.527 . 0 0 "[ . 1 . 2 ]" 7
32 1 37 VAL HA 1 38 VAL H . . 3.600 3.527 3.310 3.590 . 0 0 "[ . 1 . 2 ]" 7
33 1 38 VAL HA 1 39 ALA H . . 3.600 3.577 3.544 3.600 . 0 0 "[ . 1 . 2 ]" 7
34 1 39 ALA HA 1 40 ILE H . . 3.600 3.552 3.523 3.576 . 0 0 "[ . 1 . 2 ]" 7
35 1 40 ILE HA 1 41 ALA H . . 3.600 3.540 3.505 3.570 . 0 0 "[ . 1 . 2 ]" 7
36 1 41 ALA HA 1 42 SER H . . 3.600 3.538 3.413 3.572 . 0 0 "[ . 1 . 2 ]" 7
37 1 42 SER HA 1 43 HIS H . . 3.600 3.495 3.382 3.565 . 0 0 "[ . 1 . 2 ]" 7
38 1 44 ASP HA 1 45 GLY H . . 3.600 3.513 3.080 3.587 . 0 0 "[ . 1 . 2 ]" 7
39 1 45 GLY QA 1 46 GLY H . . 3.600 2.516 2.117 2.920 . 0 0 "[ . 1 . 2 ]" 7
40 1 48 GLN HA 1 49 ALA H . . 3.600 3.482 3.334 3.562 . 0 0 "[ . 1 . 2 ]" 7
41 1 50 LEU HA 1 51 GLU H . . 3.600 3.298 2.884 3.556 . 0 0 "[ . 1 . 2 ]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 23
_Distance_constraint_stats_list.Viol_count 433
_Distance_constraint_stats_list.Viol_total 2666.130
_Distance_constraint_stats_list.Viol_max 1.125
_Distance_constraint_stats_list.Viol_rms 0.2000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2629
_Distance_constraint_stats_list.Viol_average_violations_only 0.2932
_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 5 ALA 11.669 0.809 9 14 "[*-**** *+* *.*** 2*]"
1 6 ILE 11.669 0.809 9 14 "[*-**** *+* *.*** 2*]"
1 10 ILE 7.491 0.588 5 2 "[ + 1 . -2 ]"
1 11 GLY 10.917 0.588 5 2 "[ + 1 . -2 ]"
1 12 GLY 3.426 0.327 7 0 "[ . 1 . 2 ]"
1 14 GLN 0.594 0.245 17 0 "[ . 1 . 2 ]"
1 15 ALA 5.053 0.785 10 3 "[ *. + . - 2 ]"
1 16 LEU 4.459 0.785 10 3 "[ *. + . - 2 ]"
1 18 THR 3.202 0.294 18 0 "[ . 1 . 2 ]"
1 19 VAL 3.202 0.294 18 0 "[ . 1 . 2 ]"
1 20 GLN 7.366 0.618 3 4 "[ -+ * 1 . *2 ]"
1 21 ARG 16.594 0.647 11 11 "[ -*** * *+ . ***2*]"
1 22 LEU 17.487 0.647 11 8 "[ *. * *+ . -**2*]"
1 23 LEU 8.259 0.507 17 1 "[ . 1 . + 2 ]"
1 26 LEU 4.573 0.298 20 0 "[ . 1 . 2 ]"
1 27 CYS 10.257 0.363 18 0 "[ . 1 . 2 ]"
1 28 GLN 14.927 0.582 12 5 "[ *. *-1 + . *2 ]"
1 29 ALA 9.243 0.582 12 5 "[ *. *-1 + . *2 ]"
1 31 GLY 6.849 0.689 10 5 "[ . + - ** 2*]"
1 32 LEU 15.301 0.901 9 9 "[ **. *+* - ** 2*]"
1 33 THR 8.451 0.901 9 7 "[ **. *+* . -* 2 ]"
1 35 GLU 3.097 0.810 8 1 "[ . + 1 . 2 ]"
1 36 GLN 7.742 0.810 8 1 "[ . + 1 . 2 ]"
1 37 VAL 4.644 0.391 7 0 "[ . 1 . 2 ]"
1 39 ALA 2.173 0.261 20 0 "[ . 1 . 2 ]"
1 40 ILE 2.173 0.261 20 0 "[ . 1 . 2 ]"
1 41 ALA 1.634 0.224 12 0 "[ . 1 . 2 ]"
1 42 SER 5.970 0.433 12 0 "[ . 1 . 2 ]"
1 43 HIS 4.335 0.433 12 0 "[ . 1 . 2 ]"
1 44 ASP 2.904 0.469 11 0 "[ . 1 . 2 ]"
1 45 GLY 5.691 0.662 13 2 "[ . 1 -+ . 2 ]"
1 46 GLY 2.787 0.662 13 2 "[ . 1 -+ . 2 ]"
1 48 GLN 6.149 1.125 12 5 "[* . 1*+* - 2 ]"
1 49 ALA 14.887 1.125 12 8 "[** . 1*+* * *- ]"
1 50 LEU 8.738 0.666 11 7 "[ * . 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 5 ALA H 1 6 ILE H . 2.800 . 2.244 1.991 2.627 0.809 9 14 "[*-**** *+* *.*** 2*]" 8
2 1 10 ILE H 1 11 GLY H . 2.800 . 2.443 2.212 2.598 0.588 5 2 "[ + 1 . -2 ]" 8
3 1 11 GLY H 1 12 GLY H . 2.800 . 2.637 2.473 2.802 0.327 7 0 "[ . 1 . 2 ]" 8
4 1 14 GLN H 1 15 ALA H . 2.800 . 2.887 2.555 3.460 0.245 17 0 "[ . 1 . 2 ]" 8
5 1 15 ALA H 1 16 LEU H . 2.800 . 2.588 2.015 2.812 0.785 10 3 "[ *. + . - 2 ]" 8
6 1 18 THR H 1 19 VAL H . 2.800 . 2.648 2.506 2.810 0.294 18 0 "[ . 1 . 2 ]" 8
7 1 20 GLN H 1 21 ARG H . 2.800 . 2.449 2.182 2.646 0.618 3 4 "[ -+ * 1 . *2 ]" 8
8 1 21 ARG H 1 22 LEU H . 2.800 . 2.361 2.153 2.603 0.647 11 8 "[ *. * *+ . **-2*]" 8
9 1 22 LEU H 1 23 LEU H . 2.800 . 2.407 2.293 2.521 0.507 17 1 "[ . 1 . + 2 ]" 8
10 1 26 LEU H 1 27 CYS H . 2.800 . 2.582 2.502 2.668 0.298 20 0 "[ . 1 . 2 ]" 8
11 1 27 CYS H 1 28 GLN H . 2.800 . 2.529 2.437 2.689 0.363 18 0 "[ . 1 . 2 ]" 8
12 1 28 GLN H 1 29 ALA H . 2.800 . 2.360 2.218 2.597 0.582 12 5 "[ *. *-1 + . *2 ]" 8
13 1 31 GLY H 1 32 LEU H . 2.800 . 2.498 2.111 3.207 0.689 10 5 "[ . + - ** 2*]" 8
14 1 32 LEU H 1 33 THR H . 2.800 . 2.401 1.899 2.865 0.901 9 7 "[ **. *+* . -* 2 ]" 8
15 1 35 GLU H 1 36 GLN H . 2.800 . 2.656 1.990 2.834 0.810 8 1 "[ . + 1 . 2 ]" 8
16 1 36 GLN H 1 37 VAL H . 2.800 . 2.579 2.409 2.749 0.391 7 0 "[ . 1 . 2 ]" 8
17 1 39 ALA H 1 40 ILE H . 2.800 . 2.705 2.539 2.875 0.261 20 0 "[ . 1 . 2 ]" 8
18 1 41 ALA H 1 42 SER H . 2.800 . 2.727 2.576 2.866 0.224 12 0 "[ . 1 . 2 ]" 8
19 1 42 SER H 1 43 HIS H . 2.800 . 2.594 2.367 2.724 0.433 12 0 "[ . 1 . 2 ]" 8
20 1 44 ASP H 1 45 GLY H . 2.800 . 2.676 2.331 2.947 0.469 11 0 "[ . 1 . 2 ]" 8
21 1 45 GLY H 1 46 GLY H . 2.800 . 3.278 2.138 4.180 0.662 13 2 "[ . 1 -+ . 2 ]" 8
22 1 48 GLN H 1 49 ALA H . 2.800 . 2.510 1.675 2.864 1.125 12 5 "[* . 1*+* - 2 ]" 8
23 1 49 ALA H 1 50 LEU H . 2.800 . 2.384 2.134 2.640 0.666 11 7 "[ * . 1+** * *- ]" 8
stop_
save_
save_distance_constraint_statistics_9
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 9
_Distance_constraint_stats_list.Constraint_count 98
_Distance_constraint_stats_list.Viol_count 274
_Distance_constraint_stats_list.Viol_total 2362.003
_Distance_constraint_stats_list.Viol_max 2.043
_Distance_constraint_stats_list.Viol_rms 0.2206
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0547
_Distance_constraint_stats_list.Viol_average_violations_only 0.4105
_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 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ALA 1.472 0.279 1 0 "[ . 1 . 2 ]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 SER 0.139 0.085 21 0 "[ . 1 . 2 ]"
1 9 ASN 1.472 0.279 1 0 "[ . 1 . 2 ]"
1 10 ILE 0.249 0.017 11 0 "[ . 1 . 2 ]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 LYS 3.220 0.383 17 0 "[ . 1 . 2 ]"
1 15 ALA 17.930 1.189 16 19 "[*** *****1-****+*****]"
1 17 GLU 38.705 1.975 12 19 "[*** *****1*+*-*******]"
1 18 THR 17.694 1.975 12 9 "[ * . ** 1 +*-. * ** ]"
1 19 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ALA 6.102 1.313 9 3 "[ * . -+1 . 2 ]"
1 30 HIS 6.257 1.313 9 3 "[ * . -+1 . 2 ]"
1 37 VAL 3.737 0.757 17 3 "[ -. 1 . +* 2 ]"
1 38 VAL 25.645 1.087 15 20 "[******* **-***+******]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ALA 23.159 1.087 15 20 "[******* **-***+******]"
1 42 SER 1.212 0.106 18 0 "[ . 1 . 2 ]"
1 43 HIS 3.758 0.568 6 1 "[ .+ 1 . 2 ]"
1 44 ASP 10.004 1.599 18 8 "[ *- *** .**+ 2 ]"
1 46 GLY 11.721 1.599 18 8 "[ *- *** .**+ 2 ]"
1 47 LYS 5.240 0.285 21 0 "[ . 1 . 2 ]"
1 48 GLN 17.283 2.043 20 15 "[ -******* *****+*]"
1 49 ALA 4.107 0.672 3 2 "[ + . 1 . - ]"
1 50 LEU 18.432 2.043 20 15 "[ -******* *****+*]"
1 51 GLU 2.984 0.672 3 2 "[ + . 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 47 LYS HA 1 48 GLN H . . 3.290 3.190 2.530 3.528 0.238 20 0 "[ . 1 . 2 ]" 9
2 1 44 ASP H 1 44 ASP QB . . 3.420 2.255 2.193 2.297 . 0 0 "[ . 1 . 2 ]" 9
3 1 48 GLN H 1 49 ALA MB . . 5.350 4.267 3.597 4.632 . 0 0 "[ . 1 . 2 ]" 9
4 1 48 GLN H 1 50 LEU QD . . 3.810 4.464 3.002 5.853 2.043 20 15 "[ -******* *****+*]" 9
5 1 2 GLN HA 1 3 VAL H . . 3.560 2.426 2.259 2.709 . 0 0 "[ . 1 . 2 ]" 9
6 1 3 VAL H 1 3 VAL MG2 . . 3.340 1.921 1.829 2.053 . 0 0 "[ . 1 . 2 ]" 9
7 1 37 VAL H 1 38 VAL MG1 . . 3.560 3.572 3.281 4.066 0.506 4 1 "[ +. 1 . 2 ]" 9
8 1 17 GLU H 1 18 THR MG . . 3.870 4.656 3.469 5.845 1.975 12 9 "[ * . ** 1 +*-. * ** ]" 9
9 1 41 ALA H 1 41 ALA MB . . 2.900 2.235 2.215 2.250 . 0 0 "[ . 1 . 2 ]" 9
10 1 13 LYS H 1 17 GLU QB . . 4.810 3.900 3.433 5.005 0.195 16 0 "[ . 1 . 2 ]" 9
11 1 8 SER H 1 9 ASN HA . . 5.450 5.179 5.071 5.283 . 0 0 "[ . 1 . 2 ]" 9
12 1 25 VAL MG1 1 26 LEU H . . 3.770 3.282 3.153 3.478 . 0 0 "[ . 1 . 2 ]" 9
13 1 29 ALA H 1 29 ALA HA . . 2.880 2.855 2.791 2.930 0.050 19 0 "[ . 1 . 2 ]" 9
14 1 29 ALA H 1 29 ALA MB . . 3.300 2.255 2.217 2.351 . 0 0 "[ . 1 . 2 ]" 9
15 1 39 ALA H 1 39 ALA HA . . 2.890 2.829 2.802 2.856 . 0 0 "[ . 1 . 2 ]" 9
16 1 8 SER QB 1 18 THR H . . 4.600 3.539 2.525 4.685 0.085 21 0 "[ . 1 . 2 ]" 9
17 1 38 VAL MG1 1 39 ALA H . . 4.010 1.975 1.823 2.218 . 0 0 "[ . 1 . 2 ]" 9
18 1 43 HIS H 1 43 HIS HB2 . . 3.710 2.815 2.398 3.441 . 0 0 "[ . 1 . 2 ]" 9
19 1 13 LYS HA 1 15 ALA H . . 4.710 3.780 3.279 4.125 . 0 0 "[ . 1 . 2 ]" 9
20 1 19 VAL H 1 19 VAL HB . . 3.780 2.525 2.332 2.797 . 0 0 "[ . 1 . 2 ]" 9
21 1 3 VAL MG2 1 4 VAL H . . 2.900 2.189 2.012 2.366 . 0 0 "[ . 1 . 2 ]" 9
22 1 49 ALA H 1 49 ALA MB . . 3.240 2.302 2.235 2.432 . 0 0 "[ . 1 . 2 ]" 9
23 1 21 ARG QB 1 22 LEU H . . 3.590 2.722 2.435 3.079 . 0 0 "[ . 1 . 2 ]" 9
24 1 38 VAL H 1 38 VAL MG1 . . 3.240 2.035 1.903 2.198 . 0 0 "[ . 1 . 2 ]" 9
25 1 49 ALA HA 1 51 GLU H . . 4.320 4.125 3.375 4.992 0.672 3 2 "[ + . 1 . - ]" 9
26 1 37 VAL HB 1 38 VAL H . . 5.020 2.737 2.047 4.176 . 0 0 "[ . 1 . 2 ]" 9
27 1 5 ALA H 1 5 ALA MB . . 3.180 2.343 2.240 2.542 . 0 0 "[ . 1 . 2 ]" 9
28 1 4 VAL QG 1 5 ALA H . . 5.050 2.694 2.233 3.307 . 0 0 "[ . 1 . 2 ]" 9
29 1 26 LEU QD 1 27 CYS H . . 5.410 3.995 3.887 4.069 . 0 0 "[ . 1 . 2 ]" 9
30 1 4 VAL HB 1 5 ALA H . . 4.510 4.085 2.770 4.432 . 0 0 "[ . 1 . 2 ]" 9
31 1 49 ALA MB 1 50 LEU H . . 3.260 3.224 2.921 3.520 0.260 17 0 "[ . 1 . 2 ]" 9
32 1 49 ALA HA 1 50 LEU H . . 3.520 3.278 3.066 3.429 . 0 0 "[ . 1 . 2 ]" 9
33 1 50 LEU H 1 50 LEU HB2 . . 2.810 2.400 2.090 2.568 . 0 0 "[ . 1 . 2 ]" 9
34 1 50 LEU H 1 50 LEU QD . . 2.960 2.724 2.357 3.413 0.453 20 0 "[ . 1 . 2 ]" 9
35 1 29 ALA MB 1 30 HIS H . . 3.150 2.565 2.221 3.140 . 0 0 "[ . 1 . 2 ]" 9
36 1 10 ILE H 1 10 ILE MG . . 4.510 3.767 3.625 3.826 . 0 0 "[ . 1 . 2 ]" 9
37 1 29 ALA HA 1 30 HIS HD2 . . 4.830 4.910 4.013 6.143 1.313 9 3 "[ * . -+1 . 2 ]" 9
38 1 43 HIS HA 1 43 HIS HD2 . . 4.970 4.445 2.787 4.866 . 0 0 "[ . 1 . 2 ]" 9
39 1 25 VAL H 1 25 VAL MG2 . . 4.140 2.170 1.892 2.493 . 0 0 "[ . 1 . 2 ]" 9
40 1 2 GLN H 1 3 VAL H . . 5.400 4.485 4.282 4.629 . 0 0 "[ . 1 . 2 ]" 9
41 1 12 GLY H 1 13 LYS H . . 5.040 2.648 2.191 3.466 . 0 0 "[ . 1 . 2 ]" 9
42 1 44 ASP H 1 46 GLY H . . 4.680 4.881 3.235 6.279 1.599 18 8 "[ *- *** .**+ 2 ]" 9
43 1 43 HIS H 1 44 ASP H . . 3.420 2.486 2.302 2.694 . 0 0 "[ . 1 . 2 ]" 9
44 1 47 LYS H 1 48 GLN H . . 4.590 2.831 2.162 3.601 . 0 0 "[ . 1 . 2 ]" 9
45 1 19 VAL H 1 20 GLN H . . 3.390 2.574 2.395 2.736 . 0 0 "[ . 1 . 2 ]" 9
46 1 46 GLY H 1 47 LYS H . . 3.410 2.979 2.401 3.494 0.084 10 0 "[ . 1 . 2 ]" 9
47 1 15 ALA H 1 17 GLU H . . 3.330 4.128 2.594 4.519 1.189 16 19 "[*** *****1-****+*****]" 9
48 1 17 GLU H 1 18 THR H . . 3.290 2.504 2.291 2.675 . 0 0 "[ . 1 . 2 ]" 9
49 1 43 HIS H 1 47 LYS H . . 4.790 4.692 4.340 5.075 0.285 21 0 "[ . 1 . 2 ]" 9
50 1 7 ALA H 1 8 SER H . . 4.040 2.636 2.298 2.752 . 0 0 "[ . 1 . 2 ]" 9
51 1 29 ALA H 1 30 HIS H . . 3.720 2.600 2.188 2.908 . 0 0 "[ . 1 . 2 ]" 9
52 1 4 VAL H 1 5 ALA H . . 3.240 2.576 2.401 2.745 . 0 0 "[ . 1 . 2 ]" 9
53 1 38 VAL H 1 41 ALA H . . 4.180 4.419 3.943 4.773 0.593 15 5 "[ . *- *+ * ]" 9
54 1 6 ILE H 1 7 ALA H . . 4.010 2.673 2.323 2.839 . 0 0 "[ . 1 . 2 ]" 9
55 1 40 ILE H 1 41 ALA H . . 4.520 2.673 2.575 2.761 . 0 0 "[ . 1 . 2 ]" 9
56 1 5 ALA H 1 7 ALA H . . 5.220 3.816 3.190 4.291 . 0 0 "[ . 1 . 2 ]" 9
57 1 8 SER H 1 10 ILE H . . 5.250 4.164 3.971 4.439 . 0 0 "[ . 1 . 2 ]" 9
58 1 9 ASN H 1 10 ILE H . . 4.070 2.605 2.395 2.756 . 0 0 "[ . 1 . 2 ]" 9
59 1 30 HIS H 1 30 HIS HD2 . . 4.890 3.957 3.225 5.056 0.166 9 0 "[ . 1 . 2 ]" 9
60 1 43 HIS H 1 43 HIS HD2 . . 4.840 4.878 3.717 5.408 0.568 6 1 "[ .+ 1 . 2 ]" 9
61 1 47 LYS HA 1 50 LEU QD . . 3.930 2.984 2.093 4.159 0.229 20 0 "[ . 1 . 2 ]" 9
62 1 41 ALA HA 1 42 SER HA . . 4.690 4.747 4.680 4.796 0.106 18 0 "[ . 1 . 2 ]" 9
63 1 7 ALA HA 1 8 SER HA . . 4.870 4.753 4.692 4.826 . 0 0 "[ . 1 . 2 ]" 9
64 1 3 VAL HA 1 3 VAL MG1 . . 3.720 2.262 2.212 2.322 . 0 0 "[ . 1 . 2 ]" 9
65 1 21 ARG QB 1 21 ARG HD3 . . 3.720 3.008 2.548 3.416 . 0 0 "[ . 1 . 2 ]" 9
66 1 25 VAL HB 1 26 LEU HA . . 4.860 4.196 4.094 4.307 . 0 0 "[ . 1 . 2 ]" 9
67 1 37 VAL HB 1 38 VAL MG1 . . 4.570 3.825 3.280 5.327 0.757 17 2 "[ . 1 . +- 2 ]" 9
68 1 10 ILE HA 1 10 ILE HB . . 3.010 3.018 2.983 3.027 0.017 11 0 "[ . 1 . 2 ]" 9
69 1 21 ARG QB 1 21 ARG HD2 . . 3.720 2.800 2.209 3.493 . 0 0 "[ . 1 . 2 ]" 9
70 1 47 LYS HA 1 50 LEU HG . . 4.770 4.221 3.638 5.041 0.271 6 0 "[ . 1 . 2 ]" 9
71 1 7 ALA MB 1 8 SER HA . . 4.340 3.834 3.779 3.868 . 0 0 "[ . 1 . 2 ]" 9
72 1 29 ALA MB 1 30 HIS HA . . 4.920 4.096 3.935 4.358 . 0 0 "[ . 1 . 2 ]" 9
73 1 49 ALA MB 1 50 LEU QD . . 3.640 2.539 2.153 3.089 . 0 0 "[ . 1 . 2 ]" 9
74 1 25 VAL HA 1 25 VAL MG2 . . 3.680 2.418 2.369 2.470 . 0 0 "[ . 1 . 2 ]" 9
75 1 2 GLN HA 1 3 VAL MG2 . . 5.350 3.994 3.790 4.262 . 0 0 "[ . 1 . 2 ]" 9
76 1 37 VAL HA 1 37 VAL MG1 . . 3.350 2.349 2.261 2.468 . 0 0 "[ . 1 . 2 ]" 9
77 1 3 VAL MG2 1 4 VAL QG . . 2.550 2.163 1.941 2.358 . 0 0 "[ . 1 . 2 ]" 9
78 1 25 VAL MG1 1 26 LEU HA . . 4.600 3.394 3.250 3.567 . 0 0 "[ . 1 . 2 ]" 9
79 1 25 VAL HA 1 25 VAL MG1 . . 3.690 2.378 2.340 2.437 . 0 0 "[ . 1 . 2 ]" 9
80 1 26 LEU HA 1 26 LEU QD . . 3.580 1.884 1.841 1.917 . 0 0 "[ . 1 . 2 ]" 9
81 1 50 LEU HA 1 50 LEU QD . . 2.710 1.904 1.845 1.990 . 0 0 "[ . 1 . 2 ]" 9
82 1 40 ILE HA 1 40 ILE MD . . 3.000 2.044 1.956 2.135 . 0 0 "[ . 1 . 2 ]" 9
83 1 39 ALA MB 1 40 ILE MD . . 5.160 3.546 3.198 4.117 . 0 0 "[ . 1 . 2 ]" 9
84 1 5 ALA HA 1 9 ASN H . . 4.060 4.050 3.268 4.339 0.279 1 0 "[ . 1 . 2 ]" 9
85 1 13 LYS HA 1 17 GLU H . . 4.660 4.747 4.180 5.043 0.383 17 0 "[ . 1 . 2 ]" 9
86 1 46 GLY H 1 47 LYS HA . . 4.920 4.928 4.523 5.200 0.280 18 0 "[ . 1 . 2 ]" 9
87 1 43 HIS H 1 43 HIS HB3 . . 3.710 2.422 2.175 2.883 . 0 0 "[ . 1 . 2 ]" 9
88 1 37 VAL H 1 37 VAL HB . . 3.750 2.752 2.480 3.789 0.039 17 0 "[ . 1 . 2 ]" 9
89 1 17 GLU H 1 17 GLU QB . . 2.700 2.149 2.030 2.239 . 0 0 "[ . 1 . 2 ]" 9
90 1 10 ILE H 1 10 ILE HB . . 3.710 2.520 2.230 2.673 . 0 0 "[ . 1 . 2 ]" 9
91 1 19 VAL HB 1 20 GLN H . . 4.450 3.934 2.557 4.074 . 0 0 "[ . 1 . 2 ]" 9
92 1 50 LEU HB2 1 51 GLU H . . 5.330 3.368 2.479 4.152 . 0 0 "[ . 1 . 2 ]" 9
93 1 7 ALA MB 1 8 SER H . . 3.050 2.552 2.282 2.769 . 0 0 "[ . 1 . 2 ]" 9
94 1 38 VAL H 1 41 ALA MB . . 3.660 4.444 4.153 4.747 1.087 15 20 "[******* ******+*-****]" 9
95 1 18 THR H 1 18 THR MG . . 4.250 2.847 1.894 3.778 . 0 0 "[ . 1 . 2 ]" 9
96 1 25 VAL MG2 1 26 LEU H . . 5.050 3.662 3.559 3.767 . 0 0 "[ . 1 . 2 ]" 9
97 1 4 VAL H 1 4 VAL QG . . 2.840 1.887 1.805 1.935 . 0 0 "[ . 1 . 2 ]" 9
98 1 50 LEU QD 1 51 GLU H . . 4.530 3.911 3.586 4.061 . 0 0 "[ . 1 . 2 ]" 9
stop_
save_
save_distance_constraint_statistics_10
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 10
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 71
_Distance_constraint_stats_list.Viol_total 1195.771
_Distance_constraint_stats_list.Viol_max 1.812
_Distance_constraint_stats_list.Viol_rms 0.5372
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3389
_Distance_constraint_stats_list.Viol_average_violations_only 0.8020
_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 GLN 2.047 0.421 5 0 "[ . 1 . 2 ]"
1 6 ILE 2.047 0.421 5 0 "[ . 1 . 2 ]"
1 13 LYS 0.810 0.504 13 1 "[ . 1 + . 2 ]"
1 14 GLN 7.174 1.442 14 7 "[-* *. 1** +. 2*]"
1 16 LEU 30.689 1.812 1 21 [+***********-********]
1 19 VAL 15.755 1.587 6 13 "[** *-+**** * * ** 2 ]"
1 20 GLN 0.849 0.581 10 1 "[ . + . 2 ]"
1 23 LEU 1.277 0.581 10 1 "[ . + . 2 ]"
1 35 GLU 0.427 0.280 14 0 "[ . 1 . 2 ]"
1 43 HIS 15.755 1.587 6 13 "[** *-+**** * * ** 2 ]"
1 44 ASP 29.878 1.812 1 21 [+***********-********]
1 47 LYS 7.174 1.442 14 7 "[-* *. 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 19 VAL QG 1 43 HIS HD2 . . 5.500 6.195 4.730 7.087 1.587 6 13 "[** *-+**** * * ** 2 ]" 10
2 1 23 LEU QD 1 35 GLU HG2 . . 5.500 4.376 3.019 5.780 0.280 14 0 "[ . 1 . 2 ]" 10
3 1 2 GLN QG 1 6 ILE MD . . 5.500 5.363 4.652 5.921 0.421 5 0 "[ . 1 . 2 ]" 10
4 1 20 GLN HG2 1 23 LEU QD . . 5.500 4.711 3.460 6.081 0.581 10 1 "[ . + . 2 ]" 10
5 1 13 LYS QD 1 16 LEU HG . . 5.500 4.623 3.986 6.004 0.504 13 1 "[ . 1 + . 2 ]" 10
6 1 14 GLN QB 1 47 LYS QG . . 5.500 5.683 4.103 6.942 1.442 14 7 "[-* *. 1** +. 2*]" 10
7 1 16 LEU QD 1 44 ASP QB . . 5.500 5.251 4.237 6.012 0.512 13 1 "[ . 1 + . 2 ]" 10
8 1 16 LEU HG 1 44 ASP QB . . 5.500 6.859 6.235 7.312 1.812 1 21 [+*******************-] 10
stop_
save_
save_distance_constraint_statistics_11
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 11
_Distance_constraint_stats_list.Constraint_count 21
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 447.552
_Distance_constraint_stats_list.Viol_max 1.376
_Distance_constraint_stats_list.Viol_rms 0.1736
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0483
_Distance_constraint_stats_list.Viol_average_violations_only 0.3739
_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 3 VAL 0.140 0.140 11 0 "[ . 1 . 2 ]"
1 4 VAL 0.085 0.085 17 0 "[ . 1 . 2 ]"
1 6 ILE 0.250 0.114 19 0 "[ . 1 . 2 ]"
1 7 ALA 0.140 0.140 11 0 "[ . 1 . 2 ]"
1 8 SER 0.085 0.085 17 0 "[ . 1 . 2 ]"
1 10 ILE 0.250 0.114 19 0 "[ . 1 . 2 ]"
1 14 GLN 0.184 0.122 3 0 "[ . 1 . 2 ]"
1 15 ALA 0.576 0.231 16 0 "[ . 1 . 2 ]"
1 16 LEU 1.626 0.548 5 1 "[ + 1 . 2 ]"
1 17 GLU 2.195 0.588 10 2 "[ . +- . 2 ]"
1 18 THR 0.184 0.122 3 0 "[ . 1 . 2 ]"
1 19 VAL 0.576 0.231 16 0 "[ . 1 . 2 ]"
1 20 GLN 1.626 0.548 5 1 "[ + 1 . 2 ]"
1 21 ARG 2.195 0.588 10 2 "[ . +- . 2 ]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 PRO 0.235 0.235 8 0 "[ . 1 . 2 ]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 GLN 0.235 0.235 8 0 "[ . 1 . 2 ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 VAL 0.372 0.372 5 0 "[ . 1 . 2 ]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 ALA 0.454 0.208 5 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ALA 0.372 0.372 5 0 "[ . 1 . 2 ]"
1 42 SER 10.696 1.376 18 11 "[ * **- ** * .**+*2 ]"
1 43 HIS 0.454 0.208 5 0 "[ . 1 . 2 ]"
1 44 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 GLY 10.696 1.376 18 11 "[ * **- ** * .**+*2 ]"
1 47 LYS 4.498 0.823 12 4 "[ .* - 1 + . 2*]"
1 51 GLU 4.498 0.823 12 4 "[ .* - 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 3 VAL HA 1 7 ALA H . . 4.600 3.912 3.152 4.740 0.140 11 0 "[ . 1 . 2 ]" 11
2 1 4 VAL HA 1 8 SER H . . 4.600 4.243 3.384 4.685 0.085 17 0 "[ . 1 . 2 ]" 11
3 1 6 ILE HA 1 10 ILE H . . 4.600 4.376 3.752 4.714 0.114 19 0 "[ . 1 . 2 ]" 11
4 1 14 GLN HA 1 18 THR H . . 4.600 4.049 3.621 4.722 0.122 3 0 "[ . 1 . 2 ]" 11
5 1 15 ALA HA 1 19 VAL H . . 4.600 4.325 4.039 4.831 0.231 16 0 "[ . 1 . 2 ]" 11
6 1 16 LEU HA 1 20 GLN H . . 4.600 4.477 4.017 5.148 0.548 5 1 "[ + 1 . 2 ]" 11
7 1 17 GLU HA 1 21 ARG H . . 4.600 4.531 3.765 5.188 0.588 10 2 "[ . +- . 2 ]" 11
8 1 18 THR HA 1 22 LEU H . . 4.600 4.000 3.424 4.481 . 0 0 "[ . 1 . 2 ]" 11
9 1 19 VAL HA 1 23 LEU H . . 4.600 3.924 3.388 4.407 . 0 0 "[ . 1 . 2 ]" 11
10 1 23 LEU HA 1 27 CYS H . . 4.600 3.902 3.429 4.290 . 0 0 "[ . 1 . 2 ]" 11
11 1 24 PRO HA 1 28 GLN H . . 4.600 4.190 3.786 4.835 0.235 8 0 "[ . 1 . 2 ]" 11
12 1 25 VAL HA 1 29 ALA H . . 4.600 4.177 3.967 4.564 . 0 0 "[ . 1 . 2 ]" 11
13 1 35 GLU HA 1 39 ALA H . . 4.600 3.011 2.268 3.876 . 0 0 "[ . 1 . 2 ]" 11
14 1 37 VAL HA 1 41 ALA H . . 4.600 4.177 3.656 4.972 0.372 5 0 "[ . 1 . 2 ]" 11
15 1 38 VAL HA 1 42 SER H . . 4.600 4.019 3.718 4.454 . 0 0 "[ . 1 . 2 ]" 11
16 1 39 ALA HA 1 43 HIS H . . 4.600 4.418 4.055 4.808 0.208 5 0 "[ . 1 . 2 ]" 11
17 1 40 ILE HA 1 44 ASP H . . 4.600 3.865 3.454 4.210 . 0 0 "[ . 1 . 2 ]" 11
18 1 41 ALA HA 1 45 GLY H . . 4.600 3.404 2.603 3.846 . 0 0 "[ . 1 . 2 ]" 11
19 1 42 SER HA 1 46 GLY H . . 4.600 4.894 3.034 5.976 1.376 18 11 "[ * **- ** * .**+*2 ]" 11
20 1 43 HIS HA 1 47 LYS H . . 4.600 3.031 2.416 4.103 . 0 0 "[ . 1 . 2 ]" 11
21 1 47 LYS HA 1 51 GLU H . . 4.600 4.449 3.516 5.423 0.823 12 4 "[ .* - 1 + . 2*]" 11
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