NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428167 |
2i2j   |
15068 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i2j
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 173
_Distance_constraint_stats_list.Viol_count 3131
_Distance_constraint_stats_list.Viol_total 93968.156
_Distance_constraint_stats_list.Viol_max 5.125
_Distance_constraint_stats_list.Viol_rms 0.7187
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4699
_Distance_constraint_stats_list.Viol_average_violations_only 0.8827
_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 4 LEU 231.714 5.125 18 34 [*****************+**-*************]
1 6 THR 273.677 2.834 25 34 [****-*******************+*********]
1 7 PHE 675.442 4.031 16 34 [***-***********+******************]
1 8 PHE 339.193 5.125 18 34 [*****************+**-*************]
1 9 ARG 290.034 2.381 15 34 [****-*********+*******************]
1 10 LEU 417.096 3.622 11 34 [**********+***************-*******]
1 11 PHE 304.488 3.264 14 34 [*************+**-*****************]
1 12 ASN 152.885 2.322 2 34 [*+************************-*******]
1 13 ARG 283.101 3.629 11 34 [**********+*********************-*]
1 14 SER 104.108 1.928 6 34 [*****+************-***************]
1 15 PHE 543.040 3.740 6 34 [*****+**********-*****************]
1 16 THR 421.637 3.740 6 34 [*****+********************-*******]
1 17 GLN 166.311 2.267 26 34 [*****************-*******+********]
1 18 ALA 159.382 4.474 13 34 [************+****-****************]
1 19 LEU 197.180 2.107 8 34 [*******+***********************-**]
1 20 GLY 67.692 2.029 1 34 [+****************-****************]
1 21 LYS 134.174 4.474 13 32 "[************+********* -* ********]"
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 HA 1 4 LEU HG 3.000 2.400 3.750 2.437 1.554 3.545 0.846 1 1 "[+ . 1 . 2 . 3 ]" 1
2 1 4 LEU HA 1 4 LEU QD 3.000 2.900 3.750 2.495 1.770 3.447 1.130 1 14 "[+ *. -*1 * .***** .** * *]" 1
3 1 6 THR H 1 6 THR HA 3.500 2.900 4.250 2.782 2.756 2.819 0.144 1 0 "[ . 1 . 2 . 3 ]" 1
4 1 6 THR H 1 6 THR HB 3.000 2.400 3.750 3.090 2.342 3.549 0.058 10 0 "[ . 1 . 2 . 3 ]" 1
5 1 6 THR H 1 6 THR MG 5.000 4.250 5.850 2.975 1.887 3.718 2.363 23 34 [*******-**************+***********] 1
6 1 6 THR HA 1 6 THR MG 3.000 2.400 3.750 2.230 1.948 3.196 0.452 2 0 "[ . 1 . 2 . 3 ]" 1
7 1 6 THR HB 1 6 THR MG 3.000 2.400 3.750 2.103 1.353 2.147 1.047 1 1 "[+ . 1 . 2 . 3 ]" 1
8 1 7 PHE H 1 7 PHE HA 3.000 2.400 3.750 2.806 2.759 2.864 . 0 0 "[ . 1 . 2 . 3 ]" 1
9 1 7 PHE H 1 7 PHE QB 3.000 2.400 3.750 2.078 1.937 2.522 0.463 26 0 "[ . 1 . 2 . 3 ]" 1
10 1 7 PHE H 1 7 PHE QD 4.000 3.250 4.850 3.035 1.874 4.049 1.376 4 14 "[** +.* * ** **. * 2 . -* * *]" 1
11 1 7 PHE HA 1 7 PHE QD 5.000 4.250 5.850 2.506 1.981 3.014 2.269 21 34 [**********-*********+*************] 1
12 1 7 PHE HA 1 7 PHE QE 3.000 2.400 3.750 4.256 3.693 4.536 0.786 2 18 "[ + *-* * *** *.** 2 * **** * * ]" 1
13 1 7 PHE QB 1 7 PHE QD 3.500 2.900 4.250 2.154 1.282 2.275 1.618 1 34 [+*******-*************************] 1
14 1 7 PHE QB 1 7 PHE QE 4.000 3.250 4.850 3.949 3.063 4.002 0.187 1 0 "[ . 1 . 2 . 3 ]" 1
15 1 8 PHE H 1 8 PHE HA 3.000 2.400 3.750 2.813 2.770 2.869 . 0 0 "[ . 1 . 2 . 3 ]" 1
16 1 8 PHE H 1 8 PHE QB 2.500 . 3.250 2.097 1.932 2.183 0.068 20 0 "[ . 1 . 2 . 3 ]" 1
17 1 8 PHE H 1 8 PHE QD 4.000 3.250 4.850 3.737 2.089 4.142 1.161 19 4 "[ * .* 1 . +2 -. 3 ]" 1
18 1 8 PHE HA 1 8 PHE QD 2.500 . 3.250 2.540 1.871 3.110 0.129 7 0 "[ . 1 . 2 . 3 ]" 1
19 1 8 PHE HA 1 8 PHE QE 4.000 3.250 4.850 4.358 3.708 4.701 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 8 PHE QB 1 8 PHE QE 4.000 3.250 4.850 3.955 3.304 4.000 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 9 ARG H 1 9 ARG HA 3.500 2.900 4.250 2.817 2.778 2.850 0.122 26 0 "[ . 1 . 2 . 3 ]" 1
22 1 9 ARG H 1 9 ARG QB 4.000 3.250 4.250 2.065 1.922 2.286 1.328 17 34 [*************-**+*****************] 1
23 1 9 ARG H 1 9 ARG QG 4.000 3.250 4.850 3.474 2.291 3.972 0.959 6 5 "[ .+ 1 *. -2* .* 3 ]" 1
24 1 9 ARG H 1 9 ARG QD 5.000 4.250 5.850 4.133 2.649 4.652 1.601 8 4 "[ . + 1 * - 2 * . 3 ]" 1
25 1 9 ARG HA 1 9 ARG QG 3.500 2.900 4.250 2.252 1.921 3.293 0.979 4 26 "[* *+* ** *****.** ** **** *-*****]" 1
26 1 9 ARG HA 1 9 ARG QD 5.000 4.250 5.850 3.236 1.869 4.513 2.381 15 23 "[******** * ***+ * *-** * * *3* *]" 1
27 1 10 LEU H 1 10 LEU HA 3.000 2.400 3.750 2.831 2.799 2.877 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 10 LEU H 1 10 LEU HG 5.000 4.250 5.850 4.095 2.562 4.491 1.688 10 3 "[ . * +- . 2 . 3 ]" 1
29 1 10 LEU H 1 10 LEU QD 5.000 4.250 5.850 3.167 1.952 3.700 2.298 30 34 [*****************************+-***] 1
30 1 10 LEU HA 1 10 LEU QD 3.000 2.400 3.750 2.354 1.751 3.013 0.649 4 9 "[ +. * 1 * ** 2 * *. - 3 *]" 1
31 1 11 PHE H 1 11 PHE HA 3.000 2.400 3.750 2.835 2.815 2.859 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 11 PHE H 1 11 PHE QB 3.500 2.900 4.250 2.013 1.920 2.170 0.980 31 34 [**********************-*******+***] 1
33 1 11 PHE H 1 11 PHE QD 5.000 4.250 5.850 3.513 2.273 4.132 1.977 2 23 "[*+**.*** *** .* *** * * - ******]" 1
34 1 11 PHE H 1 11 PHE QE 5.000 4.250 5.850 5.624 4.456 6.169 0.319 23 0 "[ . 1 . 2 . 3 ]" 1
35 1 11 PHE HA 1 11 PHE QD 3.000 2.400 3.750 2.498 1.945 3.088 0.455 5 0 "[ . 1 . 2 . 3 ]" 1
36 1 11 PHE HA 1 11 PHE QE 3.500 2.900 4.250 4.256 3.700 4.619 0.369 28 0 "[ . 1 . 2 . 3 ]" 1
37 1 11 PHE QB 1 11 PHE QD 3.500 2.900 4.250 2.164 1.639 2.274 1.261 1 34 [+-********************************] 1
38 1 11 PHE QB 1 11 PHE QE 5.000 4.250 5.850 3.955 3.291 4.002 0.959 1 1 "[+ . 1 . 2 . 3 ]" 1
39 1 12 ASN H 1 12 ASN HA 3.000 2.400 3.750 2.841 2.798 2.881 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 12 ASN H 1 12 ASN QB 3.500 2.900 3.750 2.093 1.920 2.486 0.980 6 32 "[*****+************ **-****** *****]" 1
41 1 13 ARG H 1 13 ARG HA 3.500 2.900 4.250 2.832 2.796 2.865 0.104 23 0 "[ . 1 . 2 . 3 ]" 1
42 1 13 ARG H 1 13 ARG QB 3.500 2.900 4.250 2.064 1.922 2.314 0.978 3 34 [**+****************************-**] 1
43 1 13 ARG H 1 13 ARG QG 5.000 4.250 5.850 3.426 2.064 3.965 2.186 32 19 "[* **- ***1 ** ***** ** **+ ]" 1
44 1 13 ARG HA 1 13 ARG QB 3.000 2.400 3.750 2.468 2.299 2.549 0.101 27 0 "[ . 1 . 2 . 3 ]" 1
45 1 13 ARG HA 1 13 ARG QG 3.500 2.900 4.250 2.218 1.914 2.663 0.986 30 29 "[********** ** .*********** **+* -*]" 1
46 1 15 PHE H 1 15 PHE HA 3.000 2.400 3.750 2.848 2.820 2.878 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 15 PHE H 1 15 PHE QB 3.500 2.900 4.250 2.020 1.921 2.168 0.979 24 34 [*****************-*****+**********] 1
48 1 15 PHE H 1 15 PHE QD 3.500 2.900 4.250 3.489 2.382 4.131 0.518 2 1 "[ + . 1 . 2 . 3 ]" 1
49 1 15 PHE H 1 15 PHE QE 5.000 4.250 5.850 5.613 4.695 6.168 0.318 18 0 "[ . 1 . 2 . 3 ]" 1
50 1 15 PHE QB 1 15 PHE QE 5.000 4.250 5.850 3.958 3.340 4.003 0.910 1 1 "[+ . 1 . 2 . 3 ]" 1
51 1 16 THR H 1 16 THR MG 3.500 2.900 4.250 3.309 2.040 3.702 0.860 7 3 "[ . + 1 . 2 .* - ]" 1
52 1 16 THR HA 1 16 THR MG 2.500 . 3.250 2.333 1.981 2.547 0.019 33 0 "[ . 1 . 2 . 3 ]" 1
53 1 16 THR HB 1 16 THR MG 2.500 . 3.250 2.098 1.388 2.147 0.612 1 1 "[+ . 1 . 2 . 3 ]" 1
54 1 17 GLN H 1 17 GLN HA 3.000 2.400 3.750 2.856 2.813 2.914 . 0 0 "[ . 1 . 2 . 3 ]" 1
55 1 17 GLN H 1 17 GLN QB 3.250 3.250 4.000 2.092 1.924 2.341 1.326 18 34 [*****************+*******-********] 1
56 1 17 GLN H 1 17 GLN QG 5.000 4.250 5.850 3.385 1.983 3.999 2.267 26 19 "[* * .*** * * ** ** 2* *+** *- * ]" 1
57 1 18 ALA H 1 18 ALA HA 2.500 . 3.250 2.852 2.766 2.913 . 0 0 "[ . 1 . 2 . 3 ]" 1
58 1 18 ALA H 1 18 ALA MB 2.500 . 3.250 2.063 1.906 2.203 0.094 9 0 "[ . 1 . 2 . 3 ]" 1
59 1 18 ALA HA 1 18 ALA MB 2.000 . 2.500 2.138 2.051 2.156 . 0 0 "[ . 1 . 2 . 3 ]" 1
60 1 19 LEU H 1 19 LEU HA 3.000 2.400 3.750 2.823 2.783 2.890 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 19 LEU H 1 19 LEU QD 3.250 2.650 4.000 3.160 1.916 3.685 0.734 4 2 "[ +. 1 - . 2 . 3 ]" 1
62 1 20 GLY H 1 20 GLY QA 3.000 2.400 3.750 2.307 2.141 2.420 0.259 1 0 "[ . 1 . 2 . 3 ]" 1
63 1 21 LYS H 1 21 LYS HA 3.500 2.900 4.250 2.738 1.850 3.002 1.050 1 10 "[+* *. 1 *.** 2 -. * * *]" 1
64 1 21 LYS H 1 21 LYS QD 5.000 4.250 5.850 4.154 1.488 5.182 2.762 1 9 "[+* * 1 * 2 * . * *-* ]" 1
65 1 21 LYS HA 1 21 LYS QD 5.000 4.250 5.850 3.298 0.219 4.060 4.031 1 18 "[+* *.* *1 ***. *** * * -****]" 1
66 1 4 LEU QD 1 7 PHE QD . 4.000 4.250 4.409 2.263 7.485 3.235 11 26 "[ * **** *+* **** *2****- ********]" 1
67 1 4 LEU QD 1 7 PHE QB 4.380 4.000 5.230 3.622 1.875 6.152 2.125 14 21 "[* ** *-** *+* * ** * ** **** *]" 1
68 1 4 LEU HG 1 7 PHE QD 4.750 4.000 5.600 5.744 2.257 9.631 4.031 16 17 "[ *-. *1*****+* 2 * . ** * ***]" 1
69 1 4 LEU HA 1 8 PHE H 4.000 3.900 4.350 4.070 3.696 4.352 0.204 1 0 "[ . 1 . 2 . 3 ]" 1
70 1 4 LEU QD 1 8 PHE QE 4.750 4.000 5.600 4.758 1.887 8.014 2.414 4 19 "[ **+** 1* * .****2 *** * 3*-**]" 1
71 1 4 LEU HG 1 8 PHE QD 4.750 4.000 5.600 5.497 2.210 8.648 3.048 18 17 "[ *** **** **. *+ *- . * 3*** ]" 1
72 1 4 LEU HG 1 8 PHE QE 4.750 4.000 5.600 6.852 3.308 10.725 5.125 18 21 "[* ** **** **** + 2* * .-***** * ]" 1
73 1 6 THR HA 1 7 PHE H 3.600 3.400 3.800 3.584 3.542 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 6 THR HB 1 7 PHE H 3.500 2.750 4.350 2.649 1.880 3.817 0.870 9 11 "[ * *+* **. * *. *3- * ]" 1
75 1 6 THR H 1 7 PHE H 3.000 2.750 3.250 3.055 2.821 3.235 . 0 0 "[ . 1 . 2 . 3 ]" 1
76 1 6 THR HB 1 9 ARG QB 3.500 2.900 4.250 4.999 4.358 6.172 1.922 26 27 "[** ******* **** *** * **+***-*** ]" 1
77 1 6 THR HB 1 9 ARG QG 4.750 4.000 5.600 6.536 4.225 7.461 1.861 31 28 "[***** **** ** **** * **** ****+**-]" 1
78 1 6 THR MG 1 9 ARG QD 4.000 3.250 4.850 5.130 3.052 6.850 2.000 19 16 "[ * -*** * *** +2** * * *3 *]" 1
79 1 6 THR MG 1 10 LEU QD 3.250 2.650 4.000 3.638 1.792 5.288 1.288 7 8 "[ ** . + * . -2 * .** 3 ]" 1
80 1 6 THR MG 1 10 LEU HA 4.750 4.000 5.600 5.917 4.218 7.128 1.528 7 15 "[ -**. + 1 * * **2* * **** * ]" 1
81 1 6 THR MG 1 10 LEU QB . 4.000 4.550 4.211 2.396 5.511 1.604 32 13 "[ * ** 1 *.* **** .- ** + ]" 1
82 1 6 THR HA 1 7 PHE QD 3.000 2.400 3.750 5.813 4.648 6.584 2.834 25 34 [***-********************+*********] 1
83 1 7 PHE QB 1 8 PHE H 3.500 2.900 4.250 2.200 1.872 2.492 1.028 33 28 "[****- **1****.****2***** ******+*]" 1
84 1 7 PHE QD 1 8 PHE QD 3.000 2.400 3.750 5.771 3.866 6.974 3.224 18 33 "[*****************+ ****-**********]" 1
85 1 7 PHE QD 1 8 PHE QE 4.000 3.250 4.850 7.402 5.031 8.853 4.003 18 32 "[*-***************+ **** **********]" 1
86 1 7 PHE H 1 8 PHE H 3.000 2.750 3.250 3.036 2.862 3.250 . 0 0 "[ . 1 . 2 . 3 ]" 1
87 1 7 PHE HA 1 10 LEU H 3.600 3.350 3.850 3.796 3.592 3.868 0.018 3 0 "[ . 1 . 2 . 3 ]" 1
88 1 7 PHE QD 1 10 LEU QD 4.750 4.000 5.600 4.204 2.805 5.608 1.195 9 5 "[ . +* . *2 . 3* - ]" 1
89 1 7 PHE QE 1 10 LEU QD 4.000 3.250 4.850 4.747 2.856 6.248 1.398 22 8 "[ *. 1 ** *- 2 + *. 3 *]" 1
90 1 7 PHE HA 1 11 PHE H 4.000 3.900 4.350 3.957 3.897 4.105 0.003 26 0 "[ . 1 . 2 . 3 ]" 1
91 1 7 PHE QB 1 11 PHE H 4.750 4.000 5.600 4.923 4.679 5.185 . 0 0 "[ . 1 . 2 . 3 ]" 1
92 1 8 PHE HA 1 9 ARG H 3.600 3.400 3.800 3.588 3.573 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 8 PHE QD 1 9 ARG HA 4.750 4.000 4.850 3.994 2.468 5.821 1.532 33 18 "[ ** -* **1* **.* **2 * .* * 3**+ ]" 1
94 1 8 PHE H 1 9 ARG H 3.000 2.750 3.250 2.963 2.736 3.118 0.014 16 0 "[ . 1 . 2 . 3 ]" 1
95 1 8 PHE QB 1 11 PHE QB 4.000 3.630 4.850 4.559 4.258 4.823 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 8 PHE HA 1 12 ASN H 4.000 3.900 4.350 3.928 3.886 4.036 0.014 11 0 "[ . 1 . 2 . 3 ]" 1
97 1 8 PHE QB 1 12 ASN H 4.750 4.000 5.600 5.063 4.684 5.295 . 0 0 "[ . 1 . 2 . 3 ]" 1
98 1 8 PHE QE 1 9 ARG HA 4.750 4.000 5.600 5.545 3.779 7.902 2.302 2 9 "[ + .* 1 . ** ***- *3 ]" 1
99 1 9 ARG HA 1 10 LEU H 3.600 3.400 3.800 3.585 3.555 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 9 ARG QB 1 10 LEU H 4.750 4.000 5.600 2.370 2.108 3.390 1.892 25 34 [************************+-********] 1
101 1 9 ARG QB 1 10 LEU QD 4.750 4.000 5.600 3.980 2.312 5.219 1.688 30 10 "[ *. 1 **** * 2 ** + -]" 1
102 1 9 ARG H 1 10 LEU H 3.000 2.750 3.250 2.911 2.744 3.020 0.006 32 0 "[ . 1 . 2 . 3 ]" 1
103 1 9 ARG HA 1 12 ASN QB 3.000 2.400 3.750 2.759 2.478 3.127 . 0 0 "[ . 1 . 2 . 3 ]" 1
104 1 6 THR HB 1 10 LEU QD 3.500 2.900 4.250 4.361 2.665 5.812 1.562 19 10 "[ ** *1 *. +* * -. *3* ]" 1
105 1 7 PHE QE 1 10 LEU HA 4.750 4.000 5.600 8.363 6.981 9.222 3.622 11 34 [********-*+***********************] 1
106 1 7 PHE HA 1 10 LEU QB 4.750 4.000 4.850 2.763 2.459 3.103 1.541 9 34 [********+******-******************] 1
107 1 7 PHE HA 1 10 LEU QD 3.000 2.400 3.750 3.462 2.486 4.603 0.853 22 4 "[ . 1 * . 2 + -. 3 *]" 1
108 1 7 PHE QB 1 10 LEU QD 4.000 3.250 4.850 4.890 4.150 5.784 0.934 22 6 "[ -. 1 * * 2 + *. 3 *]" 1
109 1 10 LEU HA 1 11 PHE H 3.600 3.400 3.800 3.586 3.576 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
110 1 10 LEU QB 1 11 PHE H 4.750 4.000 5.600 2.358 2.102 2.571 1.898 26 34 [*****************-*******+********] 1
111 1 10 LEU H 1 11 PHE H 3.000 2.750 3.250 2.875 2.744 3.010 0.006 3 0 "[ . 1 . 2 . 3 ]" 1
112 1 10 LEU HA 1 13 ARG H 3.700 3.450 3.950 3.796 3.594 3.950 0.000 33 0 "[ . 1 . 2 . 3 ]" 1
113 1 10 LEU HA 1 13 ARG QD 3.000 2.400 3.750 4.476 3.051 5.560 1.810 32 22 "[-**** **** ** ** *** * .** *3*+ ]" 1
114 1 7 PHE HA 1 11 PHE QB 3.000 2.400 3.750 4.532 4.319 4.848 1.098 2 34 [*+***************-****************] 1
115 1 11 PHE HA 1 12 ASN H 3.600 3.400 3.800 3.586 3.569 3.592 . 0 0 "[ . 1 . 2 . 3 ]" 1
116 1 11 PHE QD 1 12 ASN HA 4.750 4.000 5.600 4.475 2.906 5.839 1.094 26 4 "[ . 1 * * 2 .+ - 3 ]" 1
117 1 11 PHE QE 1 12 ASN HA 4.750 4.000 5.600 6.304 4.165 7.922 2.322 2 20 "[-+**.*** *** . *** * * *****]" 1
118 1 11 PHE H 1 12 ASN H 3.000 2.750 3.250 2.866 2.755 2.957 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 11 PHE HA 1 15 PHE QB 3.500 2.900 4.250 4.346 3.911 4.655 0.405 34 0 "[ . 1 . 2 . 3 ]" 1
120 1 11 PHE QB 1 15 PHE QD 4.750 4.000 5.600 5.072 3.793 6.356 0.756 14 3 "[ . 1 +. 2- . * 3 ]" 1
121 1 11 PHE QD 1 15 PHE QB 3.000 2.400 3.750 4.063 2.319 5.740 1.990 2 14 "[*+**** 1** -. 2 * ** 3* * ]" 1
122 1 11 PHE QE 1 15 PHE QD 4.750 4.000 5.600 4.321 2.352 6.337 1.648 28 11 "[ * * *1 * . - 2 **.* +*3 * ]" 1
123 1 11 PHE H 1 15 PHE H 5.750 5.000 6.600 5.891 5.661 6.058 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 8 PHE QD 1 12 ASN QB 4.750 4.000 5.600 3.996 2.698 6.230 1.302 21 11 "[ * . * 1* *.* *2+ * . 3**- ]" 1
125 1 12 ASN HA 1 13 ARG H 3.600 3.400 3.800 3.588 3.571 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 12 ASN QB 1 13 ARG H 4.750 4.000 4.850 2.310 2.071 2.546 1.929 31 34 [************-*****************+***] 1
127 1 12 ASN H 1 13 ARG H 3.000 2.750 3.250 2.868 2.746 2.959 0.004 17 0 "[ . 1 . 2 . 3 ]" 1
128 1 12 ASN HA 1 15 PHE H 3.600 3.350 3.850 3.731 3.573 3.852 0.002 18 0 "[ . 1 . 2 . 3 ]" 1
129 1 12 ASN HA 1 15 PHE QB 3.750 3.070 4.000 2.720 2.446 3.100 0.624 17 7 "[ .** 1 * . + *2 *. 3 -]" 1
130 1 13 ARG HA 1 15 PHE H 4.750 4.000 5.600 4.670 4.465 4.866 . 0 0 "[ . 1 . 2 . 3 ]" 1
131 1 13 ARG HA 1 16 THR H 3.600 3.350 3.850 3.743 3.603 3.854 0.004 30 0 "[ . 1 . 2 . 3 ]" 1
132 1 13 ARG QB 1 14 SER H 4.750 4.000 5.600 2.327 2.072 2.541 1.928 6 34 [*****+****************-***********] 1
133 1 14 SER QB 1 15 PHE H 4.750 4.000 5.600 2.611 2.231 3.324 1.769 16 34 [***************+**-***************] 1
134 1 14 SER H 1 15 PHE H 3.000 2.750 3.250 2.842 2.748 2.961 0.002 11 0 "[ . 1 . 2 . 3 ]" 1
135 1 11 PHE QB 1 15 PHE QE 4.750 4.000 4.850 6.293 4.332 8.114 3.264 14 26 "[* *** *** *+*****-********** * ]" 1
136 1 15 PHE HA 1 16 THR H 3.600 3.400 3.800 3.586 3.573 3.592 . 0 0 "[ . 1 . 2 . 3 ]" 1
137 1 15 PHE QB 1 16 THR H 4.750 4.000 5.600 2.382 2.112 2.576 1.888 30 34 [*****************************+***-] 1
138 1 15 PHE H 1 16 THR H 3.000 2.750 3.250 2.831 2.751 2.953 . 0 0 "[ . 1 . 2 . 3 ]" 1
139 1 15 PHE HA 1 18 ALA H 3.600 3.350 3.850 3.777 3.643 3.853 0.003 11 0 "[ . 1 . 2 . 3 ]" 1
140 1 15 PHE HA 1 18 ALA MB 4.000 3.250 4.850 2.735 2.175 3.125 1.075 10 20 "[ **** ** + ** * * * *- * ** 3** *]" 1
141 1 15 PHE QD 1 19 LEU QD 4.750 4.000 5.600 3.227 1.935 4.337 2.065 12 23 "[ ***. * * +* * ** ******* ****- *]" 1
142 1 15 PHE QE 1 19 LEU QD 3.750 3.070 3.750 3.399 2.015 5.036 1.286 7 17 "[ * **+* 1*- * ** 2* * *****]" 1
143 1 12 ASN HA 1 16 THR MG 4.750 4.000 5.600 5.295 3.361 6.275 0.675 29 8 "[ * . * 1 * . 2 * . -*+* ]" 1
144 1 13 ARG QD 1 16 THR HB 3.000 2.400 3.750 5.484 3.659 7.379 3.629 11 30 "[******** *+ **.*******-******** **]" 1
145 1 13 ARG HA 1 16 THR MG 3.500 2.900 4.250 3.851 3.093 4.604 0.354 33 0 "[ . 1 . 2 . 3 ]" 1
146 1 15 PHE QD 1 16 THR HB 3.500 2.900 4.250 5.983 4.308 7.203 2.953 6 29 "[*****+**********- * ***** **** **]" 1
147 1 15 PHE QE 1 16 THR HB 4.750 4.000 5.600 7.949 5.883 9.340 3.740 6 33 "[*****+************ ************-**]" 1
148 1 15 PHE QD 1 16 THR MG 4.750 4.000 5.600 5.273 2.473 6.607 1.527 19 11 "[ *- * * 1 * . *+* * . *3 *]" 1
149 1 15 PHE QE 1 16 THR MG 4.750 4.000 5.600 6.740 3.297 8.400 2.800 8 25 "[*******+***** .* -* **** **3* **]" 1
150 1 16 THR HA 1 17 GLN H 3.600 3.400 3.800 3.581 3.562 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
151 1 16 THR HB 1 17 GLN H 4.750 4.000 5.600 2.650 2.224 3.571 1.776 2 33 "[*+*********************** ***-****]" 1
152 1 16 THR HB 1 17 GLN QB 3.000 2.900 3.750 4.178 3.690 5.415 1.665 26 13 "[ .** 1* . **-2* **+ * * * ]" 1
153 1 16 THR HB 1 19 LEU QB 4.000 3.250 4.850 5.255 4.656 5.887 1.037 10 10 "[ *** + * * * * - . 3 * ]" 1
154 1 16 THR HA 1 20 GLY H 4.000 3.900 4.350 4.143 3.895 4.353 0.005 18 0 "[ . 1 . 2 . 3 ]" 1
155 1 17 GLN QB 1 18 ALA H 3.500 2.900 4.250 2.411 2.138 3.375 0.762 20 20 "[ * ** **** *.* - +****.* *** *]" 1
156 1 17 GLN QB 1 18 ALA MB 4.750 4.000 5.600 3.678 3.432 4.520 0.568 26 1 "[ . 1 . 2 .+ 3 ]" 1
157 1 17 GLN QB 1 18 ALA HA 3.000 2.400 3.750 3.997 3.739 4.486 0.736 3 6 "[ *+ - 1 . 2 **. *3 ]" 1
158 1 17 GLN H 1 18 ALA H 3.000 2.750 3.250 2.791 2.746 2.956 0.004 3 0 "[ . 1 . 2 . 3 ]" 1
159 1 17 GLN HA 1 20 GLY H 3.600 3.350 3.850 3.756 3.566 3.851 0.001 7 0 "[ . 1 . 2 . 3 ]" 1
160 1 15 PHE QB 1 18 ALA MB 4.750 4.000 5.600 4.479 4.078 4.821 . 0 0 "[ . 1 . 2 . 3 ]" 1
161 1 15 PHE QD 1 18 ALA MB 4.750 4.000 5.600 4.130 3.324 4.704 0.676 14 3 "[ . 1 * +. 2 - . 3 ]" 1
162 1 18 ALA HA 1 19 LEU H 3.600 3.400 3.800 3.582 3.539 3.592 . 0 0 "[ . 1 . 2 . 3 ]" 1
163 1 18 ALA MB 1 19 LEU H 3.000 2.400 3.750 2.314 1.966 2.654 0.434 12 0 "[ . 1 . 2 . 3 ]" 1
164 1 18 ALA MB 1 19 LEU QD 3.750 3.250 4.550 3.880 2.324 4.733 0.926 4 5 "[ +. 1 * - * 2* . 3 ]" 1
165 1 18 ALA H 1 19 LEU H 3.000 2.750 3.250 2.839 2.746 3.077 0.004 16 0 "[ . 1 . 2 . 3 ]" 1
166 1 15 PHE HA 1 19 LEU QD 2.500 . 3.250 4.202 2.432 5.355 2.105 14 23 "[* - * * *** +.** *2 ************]" 1
167 1 16 THR HA 1 19 LEU QD 4.750 4.000 5.600 3.414 1.893 4.779 2.107 8 21 "[ ** .* +*1* **.*- *2 ** *****3* **]" 1
168 1 18 ALA HA 1 19 LEU QD 4.000 3.250 4.850 5.494 4.146 5.989 1.139 7 25 "[*-* . +**** **.** ** ********3 ***]" 1
169 1 19 LEU HA 1 20 GLY H 3.600 3.400 3.800 3.543 3.427 3.592 . 0 0 "[ . 1 . 2 . 3 ]" 1
170 1 19 LEU QB 1 20 GLY H 4.750 4.000 5.600 2.596 2.106 3.119 1.894 20 34 [*****************-*+**************] 1
171 1 19 LEU H 1 20 GLY H 3.000 2.750 3.250 2.828 2.725 3.072 0.025 18 0 "[ . 1 . 2 . 3 ]" 1
172 1 20 GLY QA 1 21 LYS H 3.600 3.400 3.800 2.909 1.371 2.956 2.029 1 1 "[+ . 1 . 2 . 3 ]" 1
173 1 18 ALA MB 1 21 LYS QE 4.750 4.000 5.600 7.465 4.252 10.074 4.474 13 27 "[ ******* ***+ .*****-* ** ****** *]" 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 12
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 31.536
_Distance_constraint_stats_list.Viol_max 0.068
_Distance_constraint_stats_list.Viol_rms 0.0071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0059
_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 0.271 0.068 16 0 "[ . 1 . 2 . 3 ]"
1 5 SER 0.167 0.034 16 0 "[ . 1 . 2 . 3 ]"
1 6 THR 0.005 0.003 26 0 "[ . 1 . 2 . 3 ]"
1 7 PHE 0.089 0.021 11 0 "[ . 1 . 2 . 3 ]"
1 8 PHE 0.408 0.068 16 0 "[ . 1 . 2 . 3 ]"
1 9 ARG 0.227 0.034 16 0 "[ . 1 . 2 . 3 ]"
1 10 LEU 0.029 0.005 26 0 "[ . 1 . 2 . 3 ]"
1 11 PHE 0.144 0.021 11 0 "[ . 1 . 2 . 3 ]"
1 12 ASN 0.192 0.025 3 0 "[ . 1 . 2 . 3 ]"
1 13 ARG 0.088 0.011 16 0 "[ . 1 . 2 . 3 ]"
1 14 SER 0.044 0.005 26 0 "[ . 1 . 2 . 3 ]"
1 15 PHE 0.072 0.013 16 0 "[ . 1 . 2 . 3 ]"
1 16 THR 0.054 0.012 3 0 "[ . 1 . 2 . 3 ]"
1 17 GLN 0.028 0.008 16 0 "[ . 1 . 2 . 3 ]"
1 18 ALA 0.020 0.005 16 0 "[ . 1 . 2 . 3 ]"
1 19 LEU 0.017 0.003 5 0 "[ . 1 . 2 . 3 ]"
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 8 PHE H 1.500 . 1.900 1.822 1.543 1.968 0.068 16 0 "[ . 1 . 2 . 3 ]" 2
2 1 5 SER O 1 9 ARG H 1.500 . 1.900 1.835 1.621 1.934 0.034 16 0 "[ . 1 . 2 . 3 ]" 2
3 1 6 THR O 1 10 LEU H 1.500 . 1.900 1.783 1.480 1.903 0.003 26 0 "[ . 1 . 2 . 3 ]" 2
4 1 7 PHE O 1 11 PHE H 1.500 . 1.900 1.888 1.801 1.921 0.021 11 0 "[ . 1 . 2 . 3 ]" 2
5 1 8 PHE O 1 12 ASN H 1.500 . 1.900 1.894 1.780 1.925 0.025 3 0 "[ . 1 . 2 . 3 ]" 2
6 1 9 ARG O 1 13 ARG H 1.500 . 1.900 1.861 1.711 1.911 0.011 16 0 "[ . 1 . 2 . 3 ]" 2
7 1 10 LEU O 1 14 SER H 1.500 . 1.900 1.860 1.660 1.905 0.005 26 0 "[ . 1 . 2 . 3 ]" 2
8 1 11 PHE O 1 15 PHE H 1.500 . 1.900 1.881 1.659 1.913 0.013 16 0 "[ . 1 . 2 . 3 ]" 2
9 1 12 ASN O 1 16 THR H 1.500 . 1.900 1.856 1.601 1.912 0.012 3 0 "[ . 1 . 2 . 3 ]" 2
10 1 13 ARG O 1 17 GLN H 1.500 . 1.900 1.855 1.641 1.908 0.008 16 0 "[ . 1 . 2 . 3 ]" 2
11 1 14 SER O 1 18 ALA H 1.500 . 1.900 1.838 1.656 1.905 0.005 16 0 "[ . 1 . 2 . 3 ]" 2
12 1 15 PHE O 1 19 LEU H 1.500 . 1.900 1.874 1.706 1.903 0.003 5 0 "[ . 1 . 2 . 3 ]" 2
stop_
save_
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