NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577401 |
2mpg   |
19978 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mpg
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 206
_Distance_constraint_stats_list.Viol_count 621
_Distance_constraint_stats_list.Viol_total 12112.255
_Distance_constraint_stats_list.Viol_max 5.482
_Distance_constraint_stats_list.Viol_rms 0.2644
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0480
_Distance_constraint_stats_list.Viol_average_violations_only 0.5573
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 23.543 1.212 30 26 "[ ***.* ******* * -******** *+* **]"
1 2 ILE 233.575 5.482 31 35 [-*****************************+****]
1 3 VAL 66.922 1.255 18 35 [*****************+*-***************]
1 4 GLU 59.131 1.352 12 31 "[ ***.* ****+***** *-***************]"
1 5 GLN 28.619 0.713 33 35 [*********************-**********+**]
1 6 CYS 23.928 0.713 33 35 [*********************-**********+**]
1 7 CYS 39.636 0.849 31 31 "[-*************.******* ******+* **]"
1 8 THR 40.729 0.849 31 31 "[-*************.******* ******+* **]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
2 2 VAL 0.722 0.133 1 0 "[ . 1 . 2 . 3 .]"
2 3 ASN 0.722 0.133 1 0 "[ . 1 . 2 . 3 .]"
2 4 GLN 6.257 0.990 1 3 "[+ . 1 . *-2 . 3 .]"
2 5 HIS 5.138 0.990 1 3 "[+ . 1 . *-2 . 3 .]"
2 6 LEU 0.017 0.017 18 0 "[ . 1 . 2 . 3 .]"
2 7 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
2 9 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
2 10 HIS 0.810 0.213 16 0 "[ . 1 . 2 . 3 .]"
2 11 LEU 0.930 0.245 14 0 "[ . 1 . 2 . 3 .]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
2 13 GLU 0.701 0.099 35 0 "[ . 1 . 2 . 3 .]"
2 14 ALA 0.823 0.213 16 0 "[ . 1 . 2 . 3 .]"
2 15 LEU 141.705 5.482 31 24 "[ ** . ***1 ***.****2*** ***-*3+* **]"
2 16 TYR 1.876 0.261 34 0 "[ . 1 . 2 . 3 .]"
2 17 LEU 0.478 0.214 17 0 "[ . 1 . 2 . 3 .]"
2 18 VAL 0.348 0.116 20 0 "[ . 1 . 2 . 3 .]"
2 19 CYS 0.231 0.134 20 0 "[ . 1 . 2 . 3 .]"
2 20 GLY 0.995 0.126 30 0 "[ . 1 . 2 . 3 .]"
2 21 GLU 1.334 0.175 34 0 "[ . 1 . 2 . 3 .]"
2 22 ARG 1.133 0.175 34 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 2 20 GLY QA 2 21 GLU H 3.280 . 3.280 2.285 2.079 2.659 . 0 0 "[ . 1 . 2 . 3 .]" 1
2 1 1 GLY HA2 1 2 ILE H 3.510 . 3.510 2.900 2.228 3.622 0.112 27 0 "[ . 1 . 2 . 3 .]" 1
3 1 1 GLY HA3 1 2 ILE H 3.510 . 3.510 2.785 2.060 3.447 . 0 0 "[ . 1 . 2 . 3 .]" 1
4 1 3 VAL HA 1 4 GLU H 3.100 . 3.100 3.562 3.439 3.634 0.534 33 10 "[ * . * * *. - * .* **3 + .]" 1
5 1 4 GLU HA 1 5 GLN H 3.560 . 3.560 3.583 3.473 3.683 0.123 26 0 "[ . 1 . 2 . 3 .]" 1
6 1 5 GLN HA 1 6 CYS H 2.980 . 2.980 3.600 3.539 3.693 0.713 33 35 [*********************-**********+**] 1
7 2 2 VAL HA 2 3 ASN H 2.810 . 2.810 2.211 2.095 2.458 . 0 0 "[ . 1 . 2 . 3 .]" 1
8 2 1 PHE HA 2 2 VAL H 3.030 . 3.030 2.208 1.979 3.001 . 0 0 "[ . 1 . 2 . 3 .]" 1
9 2 19 CYS H 2 19 CYS QB . . 3.220 2.237 2.005 2.521 . 0 0 "[ . 1 . 2 . 3 .]" 1
10 2 5 HIS H 2 5 HIS HB2 3.880 . 3.880 2.593 2.234 3.841 . 0 0 "[ . 1 . 2 . 3 .]" 1
11 2 5 HIS H 2 5 HIS HB3 3.880 . 3.880 3.570 2.550 3.758 . 0 0 "[ . 1 . 2 . 3 .]" 1
12 2 3 ASN H 2 3 ASN QB 3.120 . 3.120 2.442 2.065 2.862 . 0 0 "[ . 1 . 2 . 3 .]" 1
13 1 4 GLU H 1 4 GLU HB2 4.170 . 4.170 2.401 1.951 2.643 . 0 0 "[ . 1 . 2 . 3 .]" 1
14 1 4 GLU H 1 4 GLU HB3 4.170 . 4.170 3.046 2.334 3.674 . 0 0 "[ . 1 . 2 . 3 .]" 1
15 2 19 CYS QB 2 20 GLY H . . 3.550 2.856 2.558 3.398 . 0 0 "[ . 1 . 2 . 3 .]" 1
16 2 10 HIS H 2 10 HIS HB2 3.710 . 3.710 2.577 2.070 3.298 . 0 0 "[ . 1 . 2 . 3 .]" 1
17 2 10 HIS H 2 10 HIS HB3 3.710 . 3.710 3.591 3.274 3.720 0.010 34 0 "[ . 1 . 2 . 3 .]" 1
18 2 10 HIS HA 2 13 GLU H 4.380 . 4.380 3.356 3.003 3.748 . 0 0 "[ . 1 . 2 . 3 .]" 1
19 2 13 GLU HA 2 16 TYR QD 4.290 . 4.290 4.109 3.328 4.389 0.099 35 0 "[ . 1 . 2 . 3 .]" 1
20 1 7 CYS HA 1 8 THR H 3.000 . 3.000 3.500 3.301 3.681 0.681 32 18 "[-** .** ** *.* *2** * *3*+ **]" 1
21 2 16 TYR H 2 16 TYR QB 2.970 . 2.970 2.208 2.144 2.296 . 0 0 "[ . 1 . 2 . 3 .]" 1
22 2 16 TYR QB 2 17 LEU H 4.020 . 4.020 2.576 2.347 2.825 . 0 0 "[ . 1 . 2 . 3 .]" 1
23 2 14 ALA HA 2 18 VAL H 4.470 . 4.470 4.076 3.815 4.376 . 0 0 "[ . 1 . 2 . 3 .]" 1
24 1 5 GLN H 1 5 GLN QG 3.840 . 3.840 3.507 2.206 4.156 0.316 8 0 "[ . 1 . 2 . 3 .]" 1
25 1 5 GLN QG 1 6 CYS H 4.110 . 4.110 3.937 2.334 4.319 0.209 31 0 "[ . 1 . 2 . 3 .]" 1
26 2 18 VAL H 2 19 CYS H 3.550 . 3.550 2.589 2.406 2.749 . 0 0 "[ . 1 . 2 . 3 .]" 1
27 2 19 CYS H 2 20 GLY H 3.450 . 3.450 2.387 2.116 2.575 . 0 0 "[ . 1 . 2 . 3 .]" 1
28 2 5 HIS H 2 5 HIS HD2 4.100 . 4.100 2.779 2.178 3.962 . 0 0 "[ . 1 . 2 . 3 .]" 1
29 2 21 GLU H 2 22 ARG H 3.800 . 3.800 2.817 2.498 3.975 0.175 34 0 "[ . 1 . 2 . 3 .]" 1
30 2 18 VAL H 2 20 GLY H 5.120 . 5.120 4.054 3.673 4.367 . 0 0 "[ . 1 . 2 . 3 .]" 1
31 2 20 GLY H 2 21 GLU H 5.460 . 5.460 4.482 3.750 4.673 . 0 0 "[ . 1 . 2 . 3 .]" 1
32 2 2 VAL H 2 3 ASN H 4.770 . 4.770 4.433 3.511 4.766 . 0 0 "[ . 1 . 2 . 3 .]" 1
33 1 2 ILE H 1 3 VAL H 4.680 . 4.680 2.834 2.393 3.173 . 0 0 "[ . 1 . 2 . 3 .]" 1
34 1 2 ILE HA 1 2 ILE MD 3.910 . 3.910 3.791 2.395 4.109 0.199 19 0 "[ . 1 . 2 . 3 .]" 1
35 1 2 ILE H 1 2 ILE MD 3.710 . 3.710 3.284 1.951 3.702 . 0 0 "[ . 1 . 2 . 3 .]" 1
36 1 2 ILE MD 1 3 VAL H 4.300 . 4.300 4.389 3.539 4.769 0.469 28 0 "[ . 1 . 2 . 3 .]" 1
37 1 3 VAL H 1 4 GLU H 4.760 . 4.760 2.673 2.425 2.825 . 0 0 "[ . 1 . 2 . 3 .]" 1
38 2 9 SER H 2 10 HIS H 3.860 . 3.860 2.795 1.622 3.047 . 0 0 "[ . 1 . 2 . 3 .]" 1
39 2 3 ASN HA 2 4 GLN H 3.460 . 3.460 2.502 2.020 3.454 . 0 0 "[ . 1 . 2 . 3 .]" 1
40 2 19 CYS H 2 20 GLY QA 4.760 . 4.760 4.345 4.138 4.519 . 0 0 "[ . 1 . 2 . 3 .]" 1
41 2 16 TYR HA 2 19 CYS H 4.750 . 4.750 3.644 3.456 3.886 . 0 0 "[ . 1 . 2 . 3 .]" 1
42 2 4 GLN HB3 2 5 HIS H 4.160 . 4.160 2.389 1.856 3.767 . 0 0 "[ . 1 . 2 . 3 .]" 1
43 2 14 ALA H 2 15 LEU H 3.780 . 3.780 2.683 2.543 2.851 . 0 0 "[ . 1 . 2 . 3 .]" 1
44 2 12 VAL QG 2 13 GLU H 4.020 . 4.020 3.212 3.084 3.364 . 0 0 "[ . 1 . 2 . 3 .]" 1
45 2 22 ARG QB 2 22 ARG HE 4.160 . 4.160 3.026 2.079 4.112 . 0 0 "[ . 1 . 2 . 3 .]" 1
46 2 16 TYR H 2 17 LEU H 4.200 . 4.200 2.722 2.618 2.889 . 0 0 "[ . 1 . 2 . 3 .]" 1
47 2 17 LEU H 2 18 VAL H 4.320 . 4.320 2.780 2.601 2.934 . 0 0 "[ . 1 . 2 . 3 .]" 1
48 2 17 LEU H 2 17 LEU HG 4.310 . 4.310 2.545 2.260 2.865 . 0 0 "[ . 1 . 2 . 3 .]" 1
49 2 17 LEU H 2 17 LEU QD 4.720 . 4.720 3.231 3.078 3.385 . 0 0 "[ . 1 . 2 . 3 .]" 1
50 2 7 CYS H 2 7 CYS HB2 4.020 . 4.020 2.751 2.314 3.347 . 0 0 "[ . 1 . 2 . 3 .]" 1
51 2 7 CYS H 2 7 CYS HB3 4.020 . 4.020 3.379 2.671 3.898 . 0 0 "[ . 1 . 2 . 3 .]" 1
52 2 16 TYR H 2 16 TYR QD 4.400 . 4.400 4.190 4.063 4.269 . 0 0 "[ . 1 . 2 . 3 .]" 1
53 2 1 PHE QD 2 2 VAL H 4.900 . 4.900 3.881 2.285 4.889 . 0 0 "[ . 1 . 2 . 3 .]" 1
54 2 22 ARG H 2 22 ARG HE 5.030 . 5.030 4.404 3.052 4.983 . 0 0 "[ . 1 . 2 . 3 .]" 1
55 2 10 HIS H 2 10 HIS HD2 3.960 . 3.960 3.096 2.342 3.874 . 0 0 "[ . 1 . 2 . 3 .]" 1
56 2 13 GLU H 2 14 ALA H 4.230 . 4.230 2.768 2.637 2.903 . 0 0 "[ . 1 . 2 . 3 .]" 1
57 2 12 VAL H 2 13 GLU H 4.410 . 4.410 2.693 2.515 2.882 . 0 0 "[ . 1 . 2 . 3 .]" 1
58 2 20 GLY H 2 22 ARG H 5.150 . 5.150 4.881 4.213 5.198 0.048 25 0 "[ . 1 . 2 . 3 .]" 1
59 1 5 GLN H 1 6 CYS H 4.380 . 4.380 2.659 2.371 2.860 . 0 0 "[ . 1 . 2 . 3 .]" 1
60 1 4 GLU H 1 5 GLN H 4.320 . 4.320 2.635 2.331 2.908 . 0 0 "[ . 1 . 2 . 3 .]" 1
61 2 16 TYR QD 2 17 LEU HG 4.260 . 4.260 3.346 2.513 4.096 . 0 0 "[ . 1 . 2 . 3 .]" 1
62 2 15 LEU H 2 15 LEU QD . . 4.040 3.648 3.156 3.840 . 0 0 "[ . 1 . 2 . 3 .]" 1
63 1 2 ILE MD 2 15 LEU QD . . 3.630 3.672 2.094 7.009 3.379 31 9 "[ . 1 .* *2 * . -*3+* **]" 1
64 2 18 VAL QG 2 19 CYS H 3.890 . 3.890 2.491 2.336 3.105 . 0 0 "[ . 1 . 2 . 3 .]" 1
65 2 18 VAL H 2 18 VAL QG . . 3.230 2.243 1.928 2.475 . 0 0 "[ . 1 . 2 . 3 .]" 1
66 2 2 VAL QG 2 3 ASN H 3.730 . 3.730 2.708 1.986 3.405 . 0 0 "[ . 1 . 2 . 3 .]" 1
67 2 2 VAL H 2 2 VAL QG 3.590 . 3.590 2.424 1.994 2.756 . 0 0 "[ . 1 . 2 . 3 .]" 1
68 2 12 VAL H 2 12 VAL QG 3.390 . 3.390 2.109 1.876 2.480 . 0 0 "[ . 1 . 2 . 3 .]" 1
69 2 16 TYR QD 2 17 LEU QD 3.750 . 3.750 3.305 2.393 3.964 0.214 17 0 "[ . 1 . 2 . 3 .]" 1
70 2 14 ALA H 2 17 LEU QD 4.960 . 4.960 4.289 4.045 4.584 . 0 0 "[ . 1 . 2 . 3 .]" 1
71 2 15 LEU QB 2 16 TYR H 4.450 . 4.450 2.579 2.470 2.708 . 0 0 "[ . 1 . 2 . 3 .]" 1
72 1 8 THR H 1 8 THR MG 4.420 . 4.420 2.235 1.964 2.561 . 0 0 "[ . 1 . 2 . 3 .]" 1
73 1 2 ILE MD 2 15 LEU QB 4.920 . 4.920 5.986 3.827 10.402 5.482 31 17 "[ ** . ** 1 .* **2 ** *- **3+* **]" 1
74 1 6 CYS H 1 6 CYS QB . . 3.500 2.266 1.881 2.486 . 0 0 "[ . 1 . 2 . 3 .]" 1
75 2 17 LEU QB 2 18 VAL H . . 3.710 2.612 2.457 2.849 . 0 0 "[ . 1 . 2 . 3 .]" 1
76 2 16 TYR QE 2 21 GLU QB 5.420 . 5.420 4.145 3.391 5.435 0.015 1 0 "[ . 1 . 2 . 3 .]" 1
77 2 12 VAL H 2 12 VAL HB 3.900 . 3.900 2.550 2.336 2.735 . 0 0 "[ . 1 . 2 . 3 .]" 1
78 2 13 GLU HB2 2 14 ALA H 4.070 . 4.070 3.810 2.862 4.035 . 0 0 "[ . 1 . 2 . 3 .]" 1
79 2 13 GLU HB3 2 14 ALA H 4.070 . 4.070 2.626 2.374 3.382 . 0 0 "[ . 1 . 2 . 3 .]" 1
80 2 13 GLU H 2 13 GLU HB2 3.930 . 3.930 2.410 2.016 2.653 . 0 0 "[ . 1 . 2 . 3 .]" 1
81 2 13 GLU H 2 13 GLU HB3 3.930 . 3.930 2.633 2.345 3.490 . 0 0 "[ . 1 . 2 . 3 .]" 1
82 2 12 VAL HB 2 13 GLU H 3.930 . 3.930 2.584 2.371 2.814 . 0 0 "[ . 1 . 2 . 3 .]" 1
83 2 22 ARG H 2 22 ARG QB 3.410 . 3.410 2.632 2.253 3.368 . 0 0 "[ . 1 . 2 . 3 .]" 1
84 2 22 ARG H 2 22 ARG HG2 4.550 . 4.550 3.014 1.814 4.545 . 0 0 "[ . 1 . 2 . 3 .]" 1
85 2 22 ARG H 2 22 ARG HG3 4.550 . 4.550 3.453 2.381 4.202 . 0 0 "[ . 1 . 2 . 3 .]" 1
86 2 4 GLN H 2 4 GLN HB2 4.180 . 4.180 2.727 1.973 3.189 . 0 0 "[ . 1 . 2 . 3 .]" 1
87 2 21 GLU H 2 21 GLU QB 3.900 . 3.900 2.425 2.268 2.586 . 0 0 "[ . 1 . 2 . 3 .]" 1
88 2 21 GLU H 2 21 GLU HG2 4.170 . 4.170 3.428 2.279 3.975 . 0 0 "[ . 1 . 2 . 3 .]" 1
89 2 4 GLN HB2 2 5 HIS H 4.160 . 4.160 3.670 3.371 4.157 . 0 0 "[ . 1 . 2 . 3 .]" 1
90 2 18 VAL HB 2 19 CYS H 4.130 . 4.130 3.996 2.685 4.165 0.035 26 0 "[ . 1 . 2 . 3 .]" 1
91 2 21 GLU H 2 21 GLU HG3 4.170 . 4.170 2.354 1.923 3.590 . 0 0 "[ . 1 . 2 . 3 .]" 1
92 2 12 VAL HA 2 15 LEU H 4.400 . 4.400 3.508 3.283 3.855 . 0 0 "[ . 1 . 2 . 3 .]" 1
93 1 4 GLU HB3 1 5 GLN H 4.770 . 4.770 3.081 2.321 4.018 . 0 0 "[ . 1 . 2 . 3 .]" 1
94 1 4 GLU HB2 1 5 GLN H 4.770 . 4.770 3.313 2.485 3.978 . 0 0 "[ . 1 . 2 . 3 .]" 1
95 2 22 ARG H 2 22 ARG QD 4.240 . 4.240 2.451 1.928 4.147 . 0 0 "[ . 1 . 2 . 3 .]" 1
96 2 16 TYR QB 2 18 VAL H 5.280 . 5.280 4.880 4.663 5.014 . 0 0 "[ . 1 . 2 . 3 .]" 1
97 2 16 TYR QE 2 20 GLY QA 5.500 . 5.500 5.036 3.501 5.571 0.071 35 0 "[ . 1 . 2 . 3 .]" 1
98 2 16 TYR HA 2 16 TYR QE 4.680 . 4.680 4.607 4.393 4.941 0.261 34 0 "[ . 1 . 2 . 3 .]" 1
99 2 16 TYR QE 2 21 GLU HA 4.770 . 4.770 2.923 2.355 4.574 . 0 0 "[ . 1 . 2 . 3 .]" 1
100 2 16 TYR HA 2 16 TYR QD 3.450 . 3.450 2.641 2.336 2.961 . 0 0 "[ . 1 . 2 . 3 .]" 1
101 2 1 PHE HA 2 1 PHE QD 3.840 . 3.840 2.826 2.397 3.759 . 0 0 "[ . 1 . 2 . 3 .]" 1
102 2 9 SER H 2 9 SER HB2 3.800 . 3.800 2.681 2.321 3.712 . 0 0 "[ . 1 . 2 . 3 .]" 1
103 2 9 SER H 2 9 SER HB3 3.800 . 3.800 2.632 2.298 3.585 . 0 0 "[ . 1 . 2 . 3 .]" 1
104 2 11 LEU HA 2 15 LEU H 4.840 . 4.840 4.069 3.881 4.332 . 0 0 "[ . 1 . 2 . 3 .]" 1
105 2 20 GLY H 2 21 GLU HA 5.300 . 5.300 5.204 4.828 5.426 0.126 30 0 "[ . 1 . 2 . 3 .]" 1
106 2 16 TYR HA 2 20 GLY H 4.310 . 4.310 3.743 2.953 4.293 . 0 0 "[ . 1 . 2 . 3 .]" 1
107 2 10 HIS HA 2 14 ALA H 5.030 . 5.030 3.941 3.708 4.221 . 0 0 "[ . 1 . 2 . 3 .]" 1
108 1 2 ILE MD 1 3 VAL HA 4.960 . 4.960 5.863 5.472 6.215 1.255 18 35 [-****************+*****************] 1
109 1 2 ILE MD 1 4 GLU H 5.410 . 5.410 6.291 5.304 6.762 1.352 12 29 "[ ***.* ***+**-** ************** **]" 1
110 2 16 TYR QD 2 17 LEU H 4.930 . 4.930 3.662 2.974 4.203 . 0 0 "[ . 1 . 2 . 3 .]" 1
111 2 13 GLU H 2 15 LEU H 4.800 . 4.800 4.219 4.025 4.423 . 0 0 "[ . 1 . 2 . 3 .]" 1
112 2 20 GLY QA 2 21 GLU HA 4.350 . 4.350 3.954 3.794 4.108 . 0 0 "[ . 1 . 2 . 3 .]" 1
113 2 22 ARG HA 2 22 ARG QD 3.900 . 3.900 3.307 2.095 4.035 0.135 22 0 "[ . 1 . 2 . 3 .]" 1
114 2 13 GLU HA 2 16 TYR QB 3.210 . 3.210 2.623 2.297 2.934 . 0 0 "[ . 1 . 2 . 3 .]" 1
115 2 2 VAL HA 2 3 ASN QB 4.360 . 4.360 4.230 3.791 4.493 0.133 1 0 "[ . 1 . 2 . 3 .]" 1
116 2 21 GLU HA 2 21 GLU HG3 3.990 . 3.990 3.089 2.414 3.764 . 0 0 "[ . 1 . 2 . 3 .]" 1
117 2 10 HIS HA 2 13 GLU HB3 3.910 . 3.910 2.788 2.227 3.854 . 0 0 "[ . 1 . 2 . 3 .]" 1
118 2 10 HIS HA 2 13 GLU HB2 3.910 . 3.910 3.330 2.281 3.847 . 0 0 "[ . 1 . 2 . 3 .]" 1
119 2 18 VAL QG 2 19 CYS HA 4.320 . 4.320 3.252 3.072 3.463 . 0 0 "[ . 1 . 2 . 3 .]" 1
120 2 2 VAL QG 2 3 ASN HA 4.640 . 4.640 3.954 3.550 4.283 . 0 0 "[ . 1 . 2 . 3 .]" 1
121 2 21 GLU HA 2 21 GLU HG2 3.990 . 3.990 2.579 2.144 3.763 . 0 0 "[ . 1 . 2 . 3 .]" 1
122 2 11 LEU HA 2 14 ALA MB 3.610 . 3.610 2.722 2.368 3.037 . 0 0 "[ . 1 . 2 . 3 .]" 1
123 2 11 LEU HA 2 11 LEU MD1 3.870 . 3.870 3.323 2.219 3.827 . 0 0 "[ . 1 . 2 . 3 .]" 1
124 2 11 LEU HA 2 11 LEU MD2 3.870 . 3.870 2.826 2.089 3.890 0.020 5 0 "[ . 1 . 2 . 3 .]" 1
125 1 5 GLN HA 1 5 GLN QG 4.010 . 4.010 2.640 2.162 3.394 . 0 0 "[ . 1 . 2 . 3 .]" 1
126 2 17 LEU HA 2 17 LEU HG 3.890 . 3.890 2.874 2.628 3.081 . 0 0 "[ . 1 . 2 . 3 .]" 1
127 2 15 LEU HA 2 15 LEU HG 3.980 . 3.980 2.837 2.188 3.388 . 0 0 "[ . 1 . 2 . 3 .]" 1
128 2 15 LEU HA 2 18 VAL QG 3.380 . 3.380 2.149 1.917 3.236 . 0 0 "[ . 1 . 2 . 3 .]" 1
129 2 18 VAL HA 2 18 VAL QG . . 3.280 2.261 2.139 2.405 . 0 0 "[ . 1 . 2 . 3 .]" 1
130 2 15 LEU HA 2 15 LEU QD . . 3.080 2.270 2.030 2.594 . 0 0 "[ . 1 . 2 . 3 .]" 1
131 2 12 VAL HA 2 12 VAL QG 2.970 . 2.970 2.163 2.077 2.243 . 0 0 "[ . 1 . 2 . 3 .]" 1
132 2 12 VAL HA 2 15 LEU QB 4.270 . 4.270 2.712 2.298 3.090 . 0 0 "[ . 1 . 2 . 3 .]" 1
133 2 22 ARG QB 2 22 ARG QD 3.360 . 3.360 2.403 1.928 2.981 . 0 0 "[ . 1 . 2 . 3 .]" 1
134 2 12 VAL QG 2 16 TYR QB 4.290 . 4.290 3.378 3.097 3.691 . 0 0 "[ . 1 . 2 . 3 .]" 1
135 2 16 TYR QB 2 17 LEU HG 4.570 . 4.570 3.542 3.269 3.852 . 0 0 "[ . 1 . 2 . 3 .]" 1
136 2 14 ALA H 2 14 ALA MB 3.100 . 3.100 2.212 2.139 2.270 . 0 0 "[ . 1 . 2 . 3 .]" 1
137 2 14 ALA MB 2 15 LEU H 3.330 . 3.330 2.572 2.383 2.809 . 0 0 "[ . 1 . 2 . 3 .]" 1
138 2 4 GLN H 2 4 GLN HB3 4.180 . 4.180 3.259 2.706 3.995 . 0 0 "[ . 1 . 2 . 3 .]" 1
139 2 6 LEU H 2 6 LEU QD 4.220 . 4.220 3.137 2.165 3.811 . 0 0 "[ . 1 . 2 . 3 .]" 1
140 2 6 LEU H 2 6 LEU QB 3.830 . 3.830 2.530 2.167 3.412 . 0 0 "[ . 1 . 2 . 3 .]" 1
141 2 6 LEU H 2 6 LEU HG 4.570 . 4.570 3.105 2.254 4.187 . 0 0 "[ . 1 . 2 . 3 .]" 1
142 2 20 GLY QA 2 22 ARG H 4.370 . 4.370 3.151 2.733 4.292 . 0 0 "[ . 1 . 2 . 3 .]" 1
143 2 17 LEU HG 2 18 VAL H 4.830 . 4.830 4.628 4.353 4.897 0.067 27 0 "[ . 1 . 2 . 3 .]" 1
144 2 2 VAL H 2 2 VAL HB 3.950 . 3.950 2.731 2.377 3.812 . 0 0 "[ . 1 . 2 . 3 .]" 1
145 2 2 VAL HA 2 2 VAL QG 3.160 . 3.160 2.198 2.076 2.488 . 0 0 "[ . 1 . 2 . 3 .]" 1
146 2 6 LEU HA 2 6 LEU QD 3.440 . 3.440 2.354 1.993 3.457 0.017 18 0 "[ . 1 . 2 . 3 .]" 1
147 2 14 ALA HA 2 17 LEU QD 3.170 . 3.170 2.492 2.149 2.921 . 0 0 "[ . 1 . 2 . 3 .]" 1
148 2 17 LEU HA 2 17 LEU QD 3.330 . 3.330 2.111 1.927 2.345 . 0 0 "[ . 1 . 2 . 3 .]" 1
149 2 11 LEU HA 2 12 VAL QG 5.500 . 5.500 4.804 4.684 4.980 . 0 0 "[ . 1 . 2 . 3 .]" 1
150 1 7 CYS HA 1 8 THR MG 4.570 . 4.570 5.203 4.724 5.419 0.849 31 29 "[* ************.**-**** ******+* *.]" 1
151 2 13 GLU HA 2 16 TYR H 3.880 . 3.880 3.436 3.157 3.717 . 0 0 "[ . 1 . 2 . 3 .]" 1
152 2 4 GLN H 2 4 GLN QB 3.300 . 3.300 2.561 1.955 2.985 . 0 0 "[ . 1 . 2 . 3 .]" 1
153 2 4 GLN H 2 4 GLN QG 4.850 . 4.850 4.114 3.521 4.533 . 0 0 "[ . 1 . 2 . 3 .]" 1
154 2 4 GLN HA 2 4 GLN QE 4.100 . 4.100 3.550 2.243 4.305 0.205 15 0 "[ . 1 . 2 . 3 .]" 1
155 2 4 GLN QB 2 5 HIS H 3.560 . 3.560 2.347 1.848 3.498 . 0 0 "[ . 1 . 2 . 3 .]" 1
156 2 4 GLN QB 2 5 HIS HD2 4.730 . 4.730 4.376 3.490 4.844 0.114 25 0 "[ . 1 . 2 . 3 .]" 1
157 2 4 GLN QG 2 5 HIS HD2 4.140 . 4.140 3.345 2.390 4.281 0.141 10 0 "[ . 1 . 2 . 3 .]" 1
158 2 5 HIS H 2 5 HIS QB 3.290 . 3.290 2.485 2.211 2.768 . 0 0 "[ . 1 . 2 . 3 .]" 1
159 2 5 HIS QB 2 5 HIS HD2 3.470 . 3.470 2.798 2.579 3.173 . 0 0 "[ . 1 . 2 . 3 .]" 1
160 2 7 CYS H 2 7 CYS QB 3.430 . 3.430 2.599 2.263 3.041 . 0 0 "[ . 1 . 2 . 3 .]" 1
161 2 9 SER H 2 9 SER QB 3.320 . 3.320 2.307 2.150 2.816 . 0 0 "[ . 1 . 2 . 3 .]" 1
162 2 9 SER QB 2 10 HIS H 4.140 . 4.140 2.947 2.542 3.841 . 0 0 "[ . 1 . 2 . 3 .]" 1
163 2 10 HIS H 2 10 HIS QB 3.250 . 3.250 2.514 2.048 3.063 . 0 0 "[ . 1 . 2 . 3 .]" 1
164 2 10 HIS QB 2 14 ALA MB 4.340 . 4.340 4.175 3.735 4.553 0.213 16 0 "[ . 1 . 2 . 3 .]" 1
165 2 11 LEU HA 2 11 LEU QD 3.160 . 3.160 2.528 2.056 3.088 . 0 0 "[ . 1 . 2 . 3 .]" 1
166 2 11 LEU QB 2 15 LEU QD 5.190 . 5.190 4.860 3.937 5.435 0.245 14 0 "[ . 1 . 2 . 3 .]" 1
167 2 11 LEU QD 2 15 LEU H 4.320 . 4.320 3.678 3.271 4.456 0.136 13 0 "[ . 1 . 2 . 3 .]" 1
168 2 11 LEU QD 2 15 LEU QD 3.490 . 3.490 2.629 2.091 3.532 0.042 17 0 "[ . 1 . 2 . 3 .]" 1
169 2 12 VAL HA 2 15 LEU QD 3.880 . 3.880 3.227 1.994 3.829 . 0 0 "[ . 1 . 2 . 3 .]" 1
170 2 12 VAL QG 2 13 GLU QB 4.870 . 4.870 4.074 3.733 4.476 . 0 0 "[ . 1 . 2 . 3 .]" 1
171 2 12 VAL QG 2 15 LEU QD 4.260 . 4.260 3.504 2.895 4.097 . 0 0 "[ . 1 . 2 . 3 .]" 1
172 2 13 GLU H 2 13 GLU QB 3.450 . 3.450 2.209 1.998 2.328 . 0 0 "[ . 1 . 2 . 3 .]" 1
173 2 13 GLU H 2 13 GLU QG 4.460 . 4.460 3.983 3.296 4.151 . 0 0 "[ . 1 . 2 . 3 .]" 1
174 2 13 GLU HA 2 13 GLU QG 3.350 . 3.350 2.521 2.132 3.027 . 0 0 "[ . 1 . 2 . 3 .]" 1
175 2 13 GLU QB 2 14 ALA H 3.540 . 3.540 2.565 2.351 2.730 . 0 0 "[ . 1 . 2 . 3 .]" 1
176 2 13 GLU QB 2 17 LEU QD 5.340 . 5.340 3.852 2.916 4.104 . 0 0 "[ . 1 . 2 . 3 .]" 1
177 2 13 GLU QG 2 14 ALA H 4.550 . 4.550 3.833 3.440 4.573 0.023 20 0 "[ . 1 . 2 . 3 .]" 1
178 2 13 GLU QG 2 17 LEU HG 4.760 . 4.760 3.004 2.530 4.588 . 0 0 "[ . 1 . 2 . 3 .]" 1
179 2 13 GLU QG 2 17 LEU QD 3.780 . 3.780 2.571 2.317 3.863 0.083 20 0 "[ . 1 . 2 . 3 .]" 1
180 2 14 ALA HA 2 17 LEU QB 3.780 . 3.780 2.627 2.361 2.851 . 0 0 "[ . 1 . 2 . 3 .]" 1
181 2 15 LEU QD 2 16 TYR H 4.480 . 4.480 3.937 3.463 4.165 . 0 0 "[ . 1 . 2 . 3 .]" 1
182 2 15 LEU QD 2 18 VAL HB 5.440 . 5.440 4.926 3.118 5.556 0.116 20 0 "[ . 1 . 2 . 3 .]" 1
183 2 15 LEU QD 2 18 VAL QG 4.310 . 4.310 2.661 2.335 3.310 . 0 0 "[ . 1 . 2 . 3 .]" 1
184 2 15 LEU QD 2 19 CYS H 4.840 . 4.840 3.939 3.535 4.974 0.134 20 0 "[ . 1 . 2 . 3 .]" 1
185 1 2 ILE H 2 15 LEU QD 5.440 . 5.440 6.724 5.152 8.990 3.550 16 22 "[ ** . *1 -**.+***2*** *****3** **]" 1
186 1 2 ILE HB 2 15 LEU QD 4.560 . 4.560 5.175 3.302 7.458 2.898 34 13 "[ . 1 .* *2*** -* **3** +*]" 1
187 2 16 TYR HA 2 19 CYS QB 4.560 . 4.560 3.136 2.738 4.179 . 0 0 "[ . 1 . 2 . 3 .]" 1
188 2 16 TYR QE 2 21 GLU QG 5.340 . 5.340 3.340 2.057 5.115 . 0 0 "[ . 1 . 2 . 3 .]" 1
189 2 17 LEU QB 2 18 VAL QG 4.770 . 4.770 3.759 2.999 4.113 . 0 0 "[ . 1 . 2 . 3 .]" 1
190 2 21 GLU H 2 21 GLU QG 3.600 . 3.600 2.281 1.906 3.045 . 0 0 "[ . 1 . 2 . 3 .]" 1
191 2 21 GLU HA 2 21 GLU QG 3.500 . 3.500 2.431 2.100 3.353 . 0 0 "[ . 1 . 2 . 3 .]" 1
192 2 21 GLU QG 2 22 ARG H 4.490 . 4.490 4.331 3.313 4.593 0.103 1 0 "[ . 1 . 2 . 3 .]" 1
193 2 22 ARG H 2 22 ARG QG 3.810 . 3.810 2.577 1.807 3.639 . 0 0 "[ . 1 . 2 . 3 .]" 1
194 1 1 GLY QA 1 2 ILE H 3.080 . 3.080 2.469 2.016 2.854 . 0 0 "[ . 1 . 2 . 3 .]" 1
195 1 1 GLY QA 1 2 ILE MD 4.180 . 4.180 4.751 3.263 5.392 1.212 30 26 "[ ***.* ******* * -******** *+* **]" 1
196 1 2 ILE H 1 2 ILE HB 3.620 . 3.620 2.777 2.540 3.091 . 0 0 "[ . 1 . 2 . 3 .]" 1
197 1 2 ILE HB 1 3 VAL H 3.900 . 3.900 2.539 2.124 3.074 . 0 0 "[ . 1 . 2 . 3 .]" 1
198 1 3 VAL H 1 3 VAL HB 3.350 . 3.350 2.862 2.342 3.698 0.348 23 0 "[ . 1 . 2 . 3 .]" 1
199 1 3 VAL HB 1 4 GLU H 3.630 . 3.630 3.750 2.362 4.322 0.692 8 1 "[ . + 1 . 2 . 3 .]" 1
200 1 4 GLU H 1 4 GLU QB 3.500 . 3.500 2.272 1.925 2.587 . 0 0 "[ . 1 . 2 . 3 .]" 1
201 1 4 GLU QB 1 5 GLN H 4.100 . 4.100 2.609 2.296 3.015 . 0 0 "[ . 1 . 2 . 3 .]" 1
202 2 7 CYS H 2 10 HIS HB2 . . 5.000 3.382 2.448 4.973 . 0 0 "[ . 1 . 2 . 3 .]" 1
203 2 6 LEU QD 2 11 LEU HA 5.000 . 5.000 2.987 2.097 4.945 . 0 0 "[ . 1 . 2 . 3 .]" 1
204 2 1 PHE QE 2 17 LEU QB 5.000 . 5.000 3.810 2.353 4.893 . 0 0 "[ . 1 . 2 . 3 .]" 1
205 2 4 GLN HG2 2 5 HIS HD2 4.220 . 4.220 4.007 2.530 5.210 0.990 1 3 "[+ . 1 . *-2 . 3 .]" 1
206 1 6 CYS QB 1 8 THR H 5.000 . 5.000 4.784 4.354 5.319 0.319 31 0 "[ . 1 . 2 . 3 .]" 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 16
_Distance_constraint_stats_list.Viol_count 184
_Distance_constraint_stats_list.Viol_total 329.172
_Distance_constraint_stats_list.Viol_max 0.209
_Distance_constraint_stats_list.Viol_rms 0.0327
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.0511
_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
2 9 SER 0.182 0.052 33 0 "[ . 1 . 2 . 3 .]"
2 10 HIS 1.615 0.113 31 0 "[ . 1 . 2 . 3 .]"
2 11 LEU 1.501 0.170 24 0 "[ . 1 . 2 . 3 .]"
2 12 VAL 0.732 0.092 26 0 "[ . 1 . 2 . 3 .]"
2 13 GLU 0.652 0.078 11 0 "[ . 1 . 2 . 3 .]"
2 14 ALA 3.431 0.168 24 0 "[ . 1 . 2 . 3 .]"
2 15 LEU 3.170 0.170 24 0 "[ . 1 . 2 . 3 .]"
2 16 TYR 2.152 0.209 12 0 "[ . 1 . 2 . 3 .]"
2 17 LEU 0.470 0.078 11 0 "[ . 1 . 2 . 3 .]"
2 18 VAL 1.815 0.168 24 0 "[ . 1 . 2 . 3 .]"
2 19 CYS 1.669 0.128 35 0 "[ . 1 . 2 . 3 .]"
2 20 GLY 1.420 0.209 12 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 2 16 TYR O 2 20 GLY H 2.000 . 2.000 2.009 1.815 2.209 0.209 12 0 "[ . 1 . 2 . 3 .]" 2
2 2 16 TYR O 2 20 GLY N 3.000 2.700 3.000 2.878 2.732 3.010 0.010 21 0 "[ . 1 . 2 . 3 .]" 2
3 2 15 LEU O 2 19 CYS H 2.000 . 2.000 2.011 1.800 2.128 0.128 35 0 "[ . 1 . 2 . 3 .]" 2
4 2 15 LEU O 2 19 CYS N 3.000 2.700 3.000 2.950 2.756 3.075 0.075 32 0 "[ . 1 . 2 . 3 .]" 2
5 2 14 ALA O 2 18 VAL H 2.000 . 2.000 2.011 1.864 2.168 0.168 24 0 "[ . 1 . 2 . 3 .]" 2
6 2 14 ALA O 2 18 VAL N 3.000 2.700 3.000 2.985 2.860 3.100 0.100 5 0 "[ . 1 . 2 . 3 .]" 2
7 2 13 GLU O 2 17 LEU H 2.000 . 2.000 1.959 1.820 2.078 0.078 11 0 "[ . 1 . 2 . 3 .]" 2
8 2 13 GLU O 2 17 LEU N 3.000 2.700 3.000 2.918 2.797 3.026 0.026 25 0 "[ . 1 . 2 . 3 .]" 2
9 2 12 VAL O 2 16 TYR H 2.000 . 2.000 1.965 1.816 2.092 0.092 26 0 "[ . 1 . 2 . 3 .]" 2
10 2 12 VAL O 2 16 TYR N 3.000 2.700 3.000 2.936 2.785 3.085 0.085 6 0 "[ . 1 . 2 . 3 .]" 2
11 2 11 LEU O 2 15 LEU H 2.000 . 2.000 1.990 1.859 2.170 0.170 24 0 "[ . 1 . 2 . 3 .]" 2
12 2 11 LEU O 2 15 LEU N 3.000 2.700 3.000 2.961 2.814 3.116 0.116 24 0 "[ . 1 . 2 . 3 .]" 2
13 2 10 HIS O 2 14 ALA H 2.000 . 2.000 2.001 1.799 2.113 0.113 31 0 "[ . 1 . 2 . 3 .]" 2
14 2 10 HIS O 2 14 ALA N 3.000 2.700 3.000 2.965 2.763 3.071 0.071 13 0 "[ . 1 . 2 . 3 .]" 2
15 2 9 SER O 2 13 GLU H 2.000 . 2.000 1.913 1.774 2.052 0.052 33 0 "[ . 1 . 2 . 3 .]" 2
16 2 9 SER O 2 13 GLU N 3.000 2.700 3.000 2.902 2.775 3.026 0.026 17 0 "[ . 1 . 2 . 3 .]" 2
stop_
save_
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