NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593468 |
2mnj   |
19688 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mnj
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 281
_Distance_constraint_stats_list.Viol_count 2452
_Distance_constraint_stats_list.Viol_total 92805.266
_Distance_constraint_stats_list.Viol_max 9.570
_Distance_constraint_stats_list.Viol_rms 1.5628
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8257
_Distance_constraint_stats_list.Viol_average_violations_only 1.8924
_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 PRO 14.250 1.064 1 15 "[+ **- ********.* **2]"
1 3 HIS 37.533 1.249 1 20 [+***-***************]
1 4 MET 400.456 8.806 11 20 [**********+**-******]
1 5 SER 406.433 5.120 20 20 [*****************-*+]
1 6 VAL 204.040 3.183 11 20 [****-*****+*********]
1 7 GLN 739.929 8.806 11 20 [**********+*****-***]
1 8 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 8.725 0.542 6 1 "[ .+ 1 . 2]"
1 10 VAL 40.603 2.179 15 20 [*************-+*****]
1 11 VAL 20.319 0.735 19 20 [****************-*+*]
1 12 GLU 188.161 3.780 7 20 [******+*********-***]
1 13 VAL 20.806 1.095 15 20 [**-***********+*****]
1 14 ASP 152.899 3.780 7 20 [*-****+*************]
1 15 GLU 37.037 1.336 19 20 [*-****************+*]
1 16 LEU 0.383 0.135 6 0 "[ . 1 . 2]"
1 17 PRO 505.455 6.293 3 20 [*-+*****************]
1 18 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 TYR 369.768 9.570 8 20 [***-***+************]
1 21 ASP 338.680 5.443 1 20 [+**-****************]
1 22 ARG 1032.281 6.293 3 20 [**+*-***************]
1 23 SER 179.996 9.570 8 20 [****-**+************]
2 4 GLN 10.673 0.973 12 5 "[ ** 1 + - * 2]"
2 5 GLN 46.183 2.535 3 20 [**+***********-*****]
2 6 GLU 78.773 2.535 3 20 [**+**********-******]
2 7 ASP 55.900 1.158 11 20 [-*********+*********]
2 8 VAL 55.054 3.316 3 20 [**+**************-**]
2 9 PRO 50.662 2.200 7 20 [-*****+*************]
2 10 GLU 185.891 3.316 3 20 [**+***************-*]
2 11 TYR 53.436 1.276 2 20 [*+****************-*]
2 12 GLU 68.130 1.222 10 20 [******-**+**********]
2 13 VAL 677.125 6.173 15 20 [-*************+*****]
2 14 LYS 82.316 1.662 4 20 [***+*************-**]
2 15 MET 349.219 4.599 4 20 [***+*************-**]
2 16 LYS 1368.516 7.340 14 20 [*************+***-**]
2 17 ARG 169.775 5.426 14 20 [*************+*-****]
2 18 PHE 85.130 2.656 18 20 [***************-*+**]
2 19 LYS 19.166 1.162 4 20 [***+******-*********]
2 20 GLY 275.964 6.472 18 20 [**********-******+**]
2 21 ALA 81.204 4.305 7 20 [******+********-****]
2 22 ALA 587.623 7.340 14 20 [*****-*******+******]
2 23 TYR 72.924 3.846 16 20 [***************+***-]
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 5 GLN H 2 6 GLU H 4.390 . 4.390 4.476 4.269 4.612 0.222 10 0 "[ . 1 . 2]" 1
2 2 5 GLN H 2 5 GLN QB 3.350 . 3.350 2.497 2.216 3.269 . 0 0 "[ . 1 . 2]" 1
3 2 4 GLN HG2 2 5 GLN H 4.480 . 4.480 4.410 3.560 4.949 0.469 3 0 "[ . 1 . 2]" 1
4 2 6 GLU H 2 6 GLU QG . . 3.160 2.159 1.778 2.996 . 0 0 "[ . 1 . 2]" 1
5 2 5 GLN QB 2 6 GLU H 3.120 . 3.120 2.394 1.683 2.600 . 0 0 "[ . 1 . 2]" 1
6 2 5 GLN HA 2 6 GLU H 2.890 . 2.890 2.361 2.219 2.708 . 0 0 "[ . 1 . 2]" 1
7 2 6 GLU HA 2 7 ASP H 2.620 . 2.620 3.362 3.224 3.479 0.859 3 20 [**+**********-******] 1
8 2 7 ASP H 2 7 ASP QB 2.900 . 2.900 2.584 2.398 2.762 . 0 0 "[ . 1 . 2]" 1
9 2 7 ASP H 2 8 VAL H 4.560 . 4.560 2.421 2.239 2.881 . 0 0 "[ . 1 . 2]" 1
10 2 7 ASP HA 2 8 VAL H 2.950 . 2.950 3.255 2.882 3.392 0.442 11 0 "[ . 1 . 2]" 1
11 2 7 ASP QB 2 8 VAL H 3.280 . 3.280 3.575 2.986 3.850 0.570 20 7 "[ * .* *1 * * - +]" 1
12 2 8 VAL H 2 8 VAL HB 3.370 . 3.370 2.570 2.485 2.698 . 0 0 "[ . 1 . 2]" 1
13 2 8 VAL H 2 8 VAL MG2 3.330 . 3.330 2.403 1.868 3.770 0.440 15 0 "[ . 1 . 2]" 1
14 2 6 GLU QG 2 8 VAL H 5.030 . 5.030 4.501 4.299 4.615 . 0 0 "[ . 1 . 2]" 1
15 2 10 GLU H 2 10 GLU QG . . 2.790 3.987 3.959 4.016 1.226 1 20 [+*********-*********] 1
16 2 9 PRO HB2 2 10 GLU H 3.510 . 3.510 3.523 3.360 3.584 0.074 15 0 "[ . 1 . 2]" 1
17 2 9 PRO HA 2 10 GLU H 2.630 . 2.630 2.140 2.103 2.174 . 0 0 "[ . 1 . 2]" 1
18 2 11 TYR H 2 12 GLU H 4.580 . 4.580 4.556 4.513 4.577 . 0 0 "[ . 1 . 2]" 1
19 2 10 GLU HA 2 11 TYR H 3.010 . 3.010 2.152 2.114 2.194 . 0 0 "[ . 1 . 2]" 1
20 2 10 GLU QG 2 11 TYR H . . 2.880 3.403 3.300 3.519 0.639 2 13 "[*+ ***** ** **. *-2]" 1
21 2 12 GLU H 2 12 GLU QB 2.870 . 2.870 2.524 2.407 2.602 . 0 0 "[ . 1 . 2]" 1
22 2 12 GLU H 2 12 GLU QG . . 3.470 4.097 4.033 4.134 0.664 11 20 [*******-**+*********] 1
23 2 11 TYR HA 2 12 GLU H 2.750 . 2.750 2.236 2.150 2.304 . 0 0 "[ . 1 . 2]" 1
24 2 12 GLU HA 2 13 VAL H 2.930 . 2.930 2.122 2.096 2.154 . 0 0 "[ . 1 . 2]" 1
25 2 12 GLU QG 2 13 VAL H . . 4.570 3.095 2.941 3.251 . 0 0 "[ . 1 . 2]" 1
26 2 13 VAL H 2 13 VAL HB 4.160 . 4.160 2.700 2.493 3.109 . 0 0 "[ . 1 . 2]" 1
27 2 12 GLU QB 2 13 VAL H 3.890 . 3.890 3.839 3.772 3.914 0.024 6 0 "[ . 1 . 2]" 1
28 2 13 VAL H 2 13 VAL QG 3.050 . 3.050 2.170 1.828 2.378 . 0 0 "[ . 1 . 2]" 1
29 2 13 VAL QG 2 14 LYS H . . 3.490 2.580 2.397 2.729 . 0 0 "[ . 1 . 2]" 1
30 2 14 LYS H 2 15 MET HB2 5.060 . 5.060 5.257 5.125 5.480 0.420 18 0 "[ . 1 . 2]" 1
31 2 13 VAL HB 2 14 LYS H 3.110 . 3.110 4.098 3.957 4.238 1.128 8 20 [*******+-***********] 1
32 2 14 LYS H 2 14 LYS HB2 3.760 . 3.760 2.729 2.656 2.796 . 0 0 "[ . 1 . 2]" 1
33 2 14 LYS H 2 14 LYS HB3 3.760 . 3.760 3.819 3.778 3.859 0.099 20 0 "[ . 1 . 2]" 1
34 2 14 LYS H 2 15 MET HA 5.040 . 5.040 4.712 4.601 4.807 . 0 0 "[ . 1 . 2]" 1
35 2 13 VAL HA 2 14 LYS H 2.990 . 2.990 2.147 2.119 2.171 . 0 0 "[ . 1 . 2]" 1
36 2 13 VAL H 2 14 LYS H 4.540 . 4.540 4.475 4.429 4.520 . 0 0 "[ . 1 . 2]" 1
37 2 14 LYS H 2 15 MET H 2.770 . 2.770 4.360 4.218 4.432 1.662 4 20 [***+************-***] 1
38 2 15 MET H 2 16 LYS H 4.360 . 4.360 4.447 4.338 4.549 0.189 11 0 "[ . 1 . 2]" 1
39 2 13 VAL HB 2 15 MET H 2.810 . 2.810 6.483 5.674 7.409 4.599 4 20 [***+*********-******] 1
40 2 16 LYS H 2 16 LYS QB . . 3.120 2.692 2.589 2.735 . 0 0 "[ . 1 . 2]" 1
41 2 16 LYS H 2 17 ARG QD 4.860 . 4.860 3.865 3.636 5.694 0.834 14 1 "[ . 1 +. 2]" 1
42 2 13 VAL HB 2 16 LYS H 6.070 . 6.070 9.363 9.016 9.740 3.670 15 20 [**********-***+*****] 1
43 2 15 MET HA 2 16 LYS H 2.710 . 2.710 2.232 2.131 2.284 . 0 0 "[ . 1 . 2]" 1
44 2 18 PHE H 2 19 LYS H 4.610 . 4.610 4.463 4.388 4.516 . 0 0 "[ . 1 . 2]" 1
45 2 17 ARG HA 2 18 PHE H 2.500 . 2.500 2.153 2.089 2.200 . 0 0 "[ . 1 . 2]" 1
46 2 18 PHE HA 2 20 GLY H 3.530 . 3.530 5.887 5.555 6.186 2.656 18 20 [*****************+-*] 1
47 2 20 GLY H 2 21 ALA H 4.590 . 4.590 2.407 1.934 2.763 . 0 0 "[ . 1 . 2]" 1
48 2 19 LYS H 2 20 GLY H 3.130 . 3.130 4.068 3.814 4.292 1.162 4 20 [***+******-*********] 1
49 2 21 ALA H 2 21 ALA MB . . 2.980 2.477 2.359 2.575 . 0 0 "[ . 1 . 2]" 1
50 2 22 ALA H 2 23 TYR H 4.620 . 4.620 2.578 2.499 2.638 . 0 0 "[ . 1 . 2]" 1
51 2 22 ALA MB 2 23 TYR H 4.050 . 4.050 2.978 2.828 3.230 . 0 0 "[ . 1 . 2]" 1
52 1 4 MET H 1 4 MET QG 3.740 . 3.740 3.685 2.730 4.529 0.789 13 4 "[ . * 1 +-. *]" 1
53 1 5 SER H 1 5 SER HB3 3.190 . 3.190 3.522 3.248 3.968 0.778 20 4 "[* - . 1 . * +]" 1
54 1 4 MET QG 1 5 SER H 3.550 . 3.550 3.215 2.253 3.926 0.376 10 0 "[ . 1 . 2]" 1
55 1 4 MET QB 1 6 VAL H 3.140 . 3.140 5.607 4.769 6.323 3.183 11 20 [**********+***-*****] 1
56 1 5 SER HA 1 7 GLN H 3.700 . 3.700 6.253 6.146 6.419 2.719 10 20 [*********+**-*******] 1
57 1 7 GLN H 1 7 GLN QG . . 2.470 3.077 1.970 3.196 0.726 2 19 [*+*******1******-***] 1
58 1 10 VAL H 1 11 VAL H 4.670 . 4.670 4.462 4.377 4.558 . 0 0 "[ . 1 . 2]" 1
59 1 9 PRO HA 1 10 VAL H 2.840 . 2.840 2.145 2.117 2.177 . 0 0 "[ . 1 . 2]" 1
60 1 10 VAL H 1 10 VAL HB 3.200 . 3.200 2.872 2.527 3.193 . 0 0 "[ . 1 . 2]" 1
61 1 9 PRO QG 1 10 VAL H 4.230 . 4.230 4.666 4.582 4.772 0.542 6 1 "[ .+ 1 . 2]" 1
62 1 9 PRO HB3 1 10 VAL H 4.720 . 4.720 3.943 3.518 4.002 . 0 0 "[ . 1 . 2]" 1
63 1 9 PRO HB2 1 10 VAL H 4.580 . 4.580 3.508 3.361 3.595 . 0 0 "[ . 1 . 2]" 1
64 1 10 VAL HB 1 11 VAL H 3.450 . 3.450 4.066 3.975 4.185 0.735 19 20 [*************-****+*] 1
65 1 10 VAL HA 1 11 VAL H 2.980 . 2.980 2.149 2.113 2.190 . 0 0 "[ . 1 . 2]" 1
66 1 11 VAL H 1 12 GLU H 4.070 . 4.070 4.438 4.286 4.593 0.523 14 6 "[ . * *+**- 2]" 1
67 1 11 VAL HA 1 12 GLU H 2.950 . 2.950 2.203 2.147 2.313 . 0 0 "[ . 1 . 2]" 1
68 1 10 VAL HA 1 12 GLU H 5.880 . 5.880 5.894 5.602 6.236 0.356 15 0 "[ . 1 . 2]" 1
69 1 12 GLU H 1 12 GLU QG . . 3.010 2.684 2.413 3.011 0.001 17 0 "[ . 1 . 2]" 1
70 1 13 VAL H 1 13 VAL QG 3.730 . 3.730 2.012 1.873 2.112 . 0 0 "[ . 1 . 2]" 1
71 1 12 GLU HA 1 13 VAL H 3.060 . 3.060 2.096 2.045 2.187 . 0 0 "[ . 1 . 2]" 1
72 1 12 GLU H 1 13 VAL H 4.620 . 4.620 4.157 3.897 4.307 . 0 0 "[ . 1 . 2]" 1
73 1 13 VAL QG 1 14 ASP H 4.350 . 4.350 2.927 2.794 3.076 . 0 0 "[ . 1 . 2]" 1
74 1 15 GLU H 1 15 GLU QB 3.540 . 3.540 3.195 2.763 3.320 . 0 0 "[ . 1 . 2]" 1
75 1 14 ASP HB3 1 15 GLU H 3.540 . 3.540 3.245 2.719 4.125 0.585 5 2 "[ - + 1 . 2]" 1
76 1 14 ASP HB2 1 15 GLU H 4.340 . 4.340 3.653 2.829 4.048 . 0 0 "[ . 1 . 2]" 1
77 1 14 ASP HA 1 15 GLU H 2.990 . 2.990 3.429 3.337 3.478 0.488 16 0 "[ . 1 . 2]" 1
78 1 15 GLU H 1 16 LEU H 4.420 . 4.420 4.321 4.267 4.362 . 0 0 "[ . 1 . 2]" 1
79 1 13 VAL H 1 14 ASP H 4.360 . 4.360 4.404 4.355 4.460 0.100 1 0 "[ . 1 . 2]" 1
80 1 14 ASP H 1 15 GLU H 4.600 . 4.600 2.093 1.926 2.264 . 0 0 "[ . 1 . 2]" 1
81 1 16 LEU H 1 17 PRO QD 4.700 . 4.700 4.366 4.304 4.409 . 0 0 "[ . 1 . 2]" 1
82 1 15 GLU HA 1 16 LEU H 2.970 . 2.970 2.451 2.328 2.629 . 0 0 "[ . 1 . 2]" 1
83 1 15 GLU QB 1 16 LEU H 4.170 . 4.170 2.389 2.018 2.633 . 0 0 "[ . 1 . 2]" 1
84 1 15 GLU QG 1 16 LEU H 3.640 . 3.640 3.398 2.773 3.775 0.135 6 0 "[ . 1 . 2]" 1
85 1 17 PRO QB 1 20 TYR H . . 4.020 4.873 4.301 5.240 1.220 8 14 "[* **. *+*** **.** *-]" 1
86 1 20 TYR H 1 23 SER HG 4.320 . 4.320 11.550 10.222 13.890 9.570 8 20 [***-***+************] 1
87 1 21 ASP H 1 22 ARG QD 4.440 . 4.440 6.879 6.593 7.158 2.718 10 20 [-********+**********] 1
88 1 21 ASP QB 1 22 ARG H 3.250 . 3.250 3.945 3.535 3.998 0.748 12 19 [*****-*****+**.*****] 1
89 1 22 ARG H 1 23 SER HG 5.480 . 5.480 5.867 4.177 8.366 2.886 8 8 "[ * *+*1 ** - *]" 1
90 1 22 ARG H 1 23 SER HA 4.690 . 4.690 5.392 4.992 6.267 1.577 16 12 "[ **- **** ****+ 2]" 1
91 1 17 PRO QD 1 22 ARG H 4.960 . 4.960 7.936 7.664 8.794 3.834 15 20 [***********-**+*****] 1
92 1 22 ARG H 1 23 SER H 4.300 . 4.300 4.513 4.285 4.583 0.283 8 0 "[ . 1 . 2]" 1
93 1 23 SER H 1 23 SER HB2 4.020 . 4.020 3.003 2.494 3.713 . 0 0 "[ . 1 . 2]" 1
94 1 23 SER H 1 23 SER HB3 4.020 . 4.020 3.630 2.590 3.964 . 0 0 "[ . 1 . 2]" 1
95 1 22 ARG QB 1 23 SER H 3.700 . 3.700 3.519 3.447 3.574 . 0 0 "[ . 1 . 2]" 1
96 1 22 ARG HA 1 23 SER H 3.520 . 3.520 2.233 2.174 2.298 . 0 0 "[ . 1 . 2]" 1
97 1 22 ARG QD 1 23 SER H 4.880 . 4.880 4.158 4.059 4.265 . 0 0 "[ . 1 . 2]" 1
98 1 17 PRO QD 1 20 TYR H 5.300 . 5.300 5.102 4.790 5.396 0.096 6 0 "[ . 1 . 2]" 1
99 1 22 ARG H 1 22 ARG HE 4.010 . 4.010 5.455 4.641 6.941 2.931 1 20 [+*********-*********] 1
100 1 21 ASP QB 1 22 ARG HE 3.910 . 3.910 8.395 7.816 9.353 5.443 1 20 [+*******-***********] 1
101 1 20 TYR QB 1 22 ARG HE 4.070 . 4.070 6.330 5.300 7.639 3.569 17 20 [****************+**-] 1
102 1 15 GLU QG 1 17 PRO QD 5.580 . 5.580 5.110 4.636 6.695 1.115 13 3 "[ .- 1 + * 2]" 1
103 2 4 GLN HA 2 4 GLN QE 4.520 . 4.520 4.388 2.961 5.493 0.973 12 4 "[ *- 1 + . * 2]" 1
104 1 20 TYR QB 1 21 ASP QB 3.770 . 3.770 4.398 4.183 4.592 0.822 10 16 "[***-* ***+** *.** **]" 1
105 2 6 GLU QG 2 7 ASP H 3.680 . 3.680 2.698 2.305 3.012 . 0 0 "[ . 1 . 2]" 1
106 2 5 GLN HA 2 6 GLU QG . . 3.720 3.989 3.350 5.249 1.529 18 4 "[ * . 1- *. + 2]" 1
107 2 6 GLU HA 2 6 GLU QG . . 3.240 3.353 3.314 3.495 0.255 3 0 "[ . 1 . 2]" 1
108 2 5 GLN QB 2 6 GLU QG . . 4.580 3.949 2.955 4.717 0.137 3 0 "[ . 1 . 2]" 1
109 2 12 GLU QB 2 13 VAL QG 4.770 . 4.770 4.678 4.592 4.790 0.020 3 0 "[ . 1 . 2]" 1
110 2 13 VAL QG 2 17 ARG QD . . 3.850 7.494 7.052 9.276 5.426 14 20 [*************+***-**] 1
111 2 11 TYR HA 2 13 VAL QG 4.660 . 4.660 5.373 4.918 5.936 1.276 2 13 "[-+**. * *1** **** *2]" 1
112 2 12 GLU HA 2 13 VAL QG . . 4.000 3.486 3.311 3.713 . 0 0 "[ . 1 . 2]" 1
113 2 12 GLU H 2 13 VAL QG 4.830 . 4.830 4.399 4.042 4.932 0.102 3 0 "[ . 1 . 2]" 1
114 2 10 GLU HA 2 10 GLU QG . . 2.950 2.436 2.369 2.497 . 0 0 "[ . 1 . 2]" 1
115 2 16 LYS HA 2 16 LYS QD . . 3.230 2.863 2.649 3.259 0.029 20 0 "[ . 1 . 2]" 1
116 2 16 LYS QD 2 22 ALA MB . . 3.620 9.324 8.860 9.839 6.219 16 20 [*****-*********+****] 1
117 2 16 LYS QB 2 16 LYS QD . . 3.020 2.279 2.203 2.322 . 0 0 "[ . 1 . 2]" 1
118 2 13 VAL HA 2 13 VAL QG . . 3.180 2.236 2.131 2.445 . 0 0 "[ . 1 . 2]" 1
119 1 7 GLN HA 1 7 GLN QG 3.200 . 3.200 3.484 3.408 3.510 0.310 14 0 "[ . 1 . 2]" 1
120 2 16 LYS QB 2 17 ARG QD . . 5.310 4.647 4.384 5.883 0.573 14 1 "[ . 1 +. 2]" 1
121 2 16 LYS QB 2 22 ALA MB 5.450 . 5.450 9.884 9.483 10.185 4.735 16 20 [*****-*********+****] 1
122 2 15 MET HA 2 16 LYS QB 5.390 . 5.390 3.845 3.800 3.952 . 0 0 "[ . 1 . 2]" 1
123 2 7 ASP HA 2 8 VAL HB 5.770 . 5.770 5.609 5.317 5.842 0.072 10 0 "[ . 1 . 2]" 1
124 2 6 GLU HA 2 7 ASP QB 4.310 . 4.310 5.384 5.308 5.468 1.158 11 20 [**********+***-*****] 1
125 1 7 GLN HA 1 8 ILE QG 3.900 . 3.900 3.312 3.033 3.434 . 0 0 "[ . 1 . 2]" 1
126 2 13 VAL QG 2 16 LYS HA . . 4.000 7.542 7.300 7.695 3.695 5 20 [**-*+***************] 1
127 2 13 VAL HB 2 16 LYS HA 5.540 . 5.540 11.110 10.645 11.713 6.173 15 20 [**********-***+*****] 1
128 2 16 LYS HA 2 17 ARG QB 5.890 . 5.890 4.237 4.059 4.325 . 0 0 "[ . 1 . 2]" 1
129 2 17 ARG HA 2 18 PHE HA 4.480 . 4.480 4.393 4.368 4.414 . 0 0 "[ . 1 . 2]" 1
130 1 20 TYR HA 1 21 ASP QB 4.160 . 4.160 3.956 3.888 4.029 . 0 0 "[ . 1 . 2]" 1
131 2 15 MET HA 2 15 MET QG 3.610 . 3.610 2.097 2.028 2.166 . 0 0 "[ . 1 . 2]" 1
132 1 4 MET HA 1 5 SER H 2.620 . 2.620 2.252 2.076 2.616 . 0 0 "[ . 1 . 2]" 1
133 2 11 TYR HA 2 12 GLU QG 4.810 . 4.810 5.699 5.638 5.771 0.961 2 20 [*+*****************-] 1
134 2 15 MET HB3 2 15 MET QG 2.800 . 2.800 2.226 2.183 2.302 . 0 0 "[ . 1 . 2]" 1
135 2 9 PRO HB2 2 10 GLU HA 5.080 . 5.080 4.511 4.390 4.696 . 0 0 "[ . 1 . 2]" 1
136 1 17 PRO QD 1 22 ARG QD 3.710 . 3.710 6.398 5.902 6.743 3.033 16 20 [*********-*****+****] 1
137 1 17 PRO QD 1 22 ARG HE 3.900 . 3.900 7.577 6.613 8.771 4.871 14 20 [******-******+******] 1
138 2 13 VAL HA 2 15 MET H 4.400 . 4.400 6.105 5.817 6.286 1.886 19 20 [*************-****+*] 1
139 1 16 LEU HA 1 17 PRO QD 4.030 . 4.030 2.018 1.903 2.097 . 0 0 "[ . 1 . 2]" 1
140 1 22 ARG HA 1 22 ARG QD 3.660 . 3.660 3.840 3.596 3.957 0.297 9 0 "[ . 1 . 2]" 1
141 2 16 LYS QD 2 17 ARG QD . . 3.490 4.289 3.913 5.123 1.633 14 19 [***********-*+.*****] 1
142 1 20 TYR QB 1 22 ARG QD 3.910 . 3.910 5.296 4.843 5.647 1.737 4 20 [*-*+****************] 1
143 1 21 ASP QB 1 22 ARG QD 3.380 . 3.380 7.220 6.819 7.417 4.037 16 20 [**************-+****] 1
144 2 23 TYR H 2 23 TYR HB2 3.820 . 3.820 3.630 3.597 3.716 . 0 0 "[ . 1 . 2]" 1
145 2 23 TYR H 2 23 TYR HB3 3.820 . 3.820 3.535 3.401 3.730 . 0 0 "[ . 1 . 2]" 1
146 1 6 VAL HA 1 7 GLN H 3.460 . 3.460 2.245 2.182 2.444 . 0 0 "[ . 1 . 2]" 1
147 1 17 PRO HA 1 17 PRO QD 3.730 . 3.730 3.382 3.305 3.437 . 0 0 "[ . 1 . 2]" 1
148 2 4 GLN HB3 2 5 GLN H 4.370 . 4.370 3.152 1.926 4.031 . 0 0 "[ . 1 . 2]" 1
149 1 17 PRO QD 1 20 TYR QB 3.560 . 3.560 3.566 3.338 3.788 0.228 6 0 "[ . 1 . 2]" 1
150 1 15 GLU QB 1 17 PRO QD 4.430 . 4.430 5.541 4.835 5.766 1.336 19 19 "[***** ******-*****+*]" 1
151 1 16 LEU HA 1 16 LEU QD 4.170 . 4.170 2.035 1.942 2.098 . 0 0 "[ . 1 . 2]" 1
152 2 9 PRO HA 2 10 GLU HA 4.900 . 4.900 4.380 4.362 4.407 . 0 0 "[ . 1 . 2]" 1
153 2 16 LYS HA 2 17 ARG QD . . 3.750 3.302 2.822 5.624 1.874 14 1 "[ . 1 +. 2]" 1
154 1 17 PRO QB 1 22 ARG QD 4.810 . 4.810 8.331 7.730 8.727 3.917 11 20 [-*********+*********] 1
155 2 13 VAL QG 2 15 MET H . . 3.020 4.096 3.730 4.305 1.285 19 20 [**-***************+*] 1
156 1 12 GLU HA 1 12 GLU QG . . 3.000 2.327 2.256 2.412 . 0 0 "[ . 1 . 2]" 1
157 2 8 VAL HA 2 8 VAL MG1 3.490 . 3.490 2.554 2.337 3.218 . 0 0 "[ . 1 . 2]" 1
158 1 20 TYR QB 1 21 ASP HA 4.480 . 4.480 4.140 3.958 4.349 . 0 0 "[ . 1 . 2]" 1
159 1 17 PRO QB 1 20 TYR QB . . 3.630 4.756 4.067 5.074 1.444 13 17 "[*-**.****** +*.*****]" 1
160 1 15 GLU HA 1 15 GLU QG 3.650 . 3.650 3.211 2.386 3.446 . 0 0 "[ . 1 . 2]" 1
161 2 17 ARG HA 2 20 GLY H 5.680 . 5.680 8.568 8.201 8.822 3.142 18 20 [*****************+-*] 1
162 2 15 MET H 2 16 LYS HA 4.740 . 4.740 4.974 4.790 5.157 0.417 17 0 "[ . 1 . 2]" 1
163 2 20 GLY H 2 21 ALA HA 5.320 . 5.320 5.065 4.627 5.323 0.003 7 0 "[ . 1 . 2]" 1
164 1 17 PRO QB 1 18 GLU H 4.700 . 4.700 2.482 2.369 2.622 . 0 0 "[ . 1 . 2]" 1
165 1 19 GLY H 1 20 TYR QB 4.700 . 4.700 4.438 4.243 4.539 . 0 0 "[ . 1 . 2]" 1
166 2 21 ALA H 2 22 ALA H 4.640 . 4.640 4.456 4.411 4.497 . 0 0 "[ . 1 . 2]" 1
167 2 5 GLN H 2 6 GLU QG . . 4.460 6.052 5.361 6.995 2.535 3 20 [**+*************-***] 1
168 1 15 GLU H 1 16 LEU HA 4.900 . 4.900 4.658 4.540 4.766 . 0 0 "[ . 1 . 2]" 1
169 1 21 ASP H 1 22 ARG HE 4.600 . 4.600 8.194 7.315 9.673 5.073 14 20 [*************+*****-] 1
170 2 7 ASP H 2 9 PRO QD 5.410 . 5.410 5.734 5.429 5.967 0.557 11 2 "[- . 1+ . 2]" 1
171 2 21 ALA MB 2 22 ALA H . . 4.100 2.259 2.239 2.288 . 0 0 "[ . 1 . 2]" 1
172 1 17 PRO QB 1 22 ARG H 4.800 . 4.800 9.224 8.498 9.876 5.076 15 20 [***********-**+*****] 1
173 2 18 PHE H 2 20 GLY H 5.020 . 5.020 6.516 6.192 6.889 1.869 18 20 [****************-+**] 1
174 2 16 LYS QB 2 20 GLY H 4.710 . 4.710 10.827 10.413 11.182 6.472 18 20 [***************-*+**] 1
175 1 12 GLU H 1 13 VAL QG 4.980 . 4.980 3.718 3.445 3.994 . 0 0 "[ . 1 . 2]" 1
176 1 15 GLU H 1 15 GLU QG 4.670 . 4.670 2.837 2.581 3.258 . 0 0 "[ . 1 . 2]" 1
177 2 13 VAL H 2 15 MET H 5.180 . 5.180 7.229 6.891 7.502 2.322 19 20 [*************-****+*] 1
178 2 11 TYR H 2 13 VAL QG 5.120 . 5.120 5.667 5.290 6.163 1.043 7 7 "[ *-*. + *1 ** 2]" 1
179 2 12 GLU H 2 13 VAL H 4.290 . 4.290 4.144 4.097 4.199 . 0 0 "[ . 1 . 2]" 1
180 2 4 GLN HG3 2 5 GLN H 4.480 . 4.480 4.395 3.522 4.982 0.502 15 1 "[ . 1 + 2]" 1
181 1 5 SER H 1 7 GLN H 4.210 . 4.210 6.833 6.557 7.296 3.086 10 20 [********-+**********] 1
182 2 14 LYS H 2 15 MET QG 4.360 . 4.360 5.616 5.097 5.771 1.411 15 20 [**************+**-**] 1
183 2 8 VAL H 2 9 PRO QD 4.300 . 4.300 4.136 4.022 4.192 . 0 0 "[ . 1 . 2]" 1
184 2 6 GLU H 2 7 ASP H 4.550 . 4.550 2.046 1.469 2.493 . 0 0 "[ . 1 . 2]" 1
185 1 5 SER HG 1 7 GLN H 4.520 . 4.520 6.952 5.613 8.231 3.711 20 20 [****-**************+] 1
186 1 16 LEU H 1 16 LEU QD 3.980 . 3.980 1.829 1.705 2.863 . 0 0 "[ . 1 . 2]" 1
187 1 2 PRO QG 1 3 HIS H 3.840 . 3.840 4.142 2.469 4.904 1.064 1 10 "[+ **. **** - *. * 2]" 1
188 2 10 GLU H 2 11 TYR H 4.560 . 4.560 4.058 3.997 4.107 . 0 0 "[ . 1 . 2]" 1
189 1 14 ASP H 1 14 ASP HB3 3.770 . 3.770 2.921 2.406 3.674 . 0 0 "[ . 1 . 2]" 1
190 1 20 TYR H 1 22 ARG H 4.220 . 4.220 5.976 5.634 7.069 2.849 15 20 [*********-****+*****] 1
191 1 3 HIS H 1 3 HIS HB3 3.680 . 3.680 3.281 2.456 3.788 0.108 17 0 "[ . 1 . 2]" 1
192 1 19 GLY H 1 20 TYR H 3.650 . 3.650 2.394 2.188 2.569 . 0 0 "[ . 1 . 2]" 1
193 2 4 GLN HB2 2 5 GLN H 4.370 . 4.370 3.242 2.075 4.010 . 0 0 "[ . 1 . 2]" 1
194 1 16 LEU H 1 16 LEU HB2 3.620 . 3.620 2.511 2.417 2.576 . 0 0 "[ . 1 . 2]" 1
195 2 8 VAL H 2 8 VAL MG1 4.070 . 4.070 3.401 1.872 3.786 . 0 0 "[ . 1 . 2]" 1
196 1 18 GLU HA 1 20 TYR H 4.450 . 4.450 3.199 3.061 3.322 . 0 0 "[ . 1 . 2]" 1
197 1 14 ASP H 1 14 ASP HB2 3.500 . 3.500 2.619 2.322 2.910 . 0 0 "[ . 1 . 2]" 1
198 1 20 TYR HA 1 22 ARG H 4.130 . 4.130 5.640 5.371 6.382 2.252 15 20 [*********-****+*****] 1
199 1 12 GLU QG 1 13 VAL H . . 3.180 4.176 4.017 4.275 1.095 15 20 [**-***********+*****] 1
200 1 22 ARG H 1 22 ARG QB 3.460 . 3.460 2.366 2.261 2.732 . 0 0 "[ . 1 . 2]" 1
201 2 16 LYS H 2 16 LYS QD 3.420 . 3.420 4.441 4.317 4.512 1.092 17 20 [****************+-**] 1
202 1 16 LEU H 1 16 LEU HG 4.670 . 4.670 3.853 2.033 3.987 . 0 0 "[ . 1 . 2]" 1
203 2 21 ALA HA 2 22 ALA H 3.360 . 3.360 2.489 2.471 2.500 . 0 0 "[ . 1 . 2]" 1
204 1 5 SER HG 1 6 VAL H 3.350 . 3.350 4.751 4.143 5.166 1.816 4 20 [***+-***************] 1
205 1 5 SER HB3 1 6 VAL H 4.170 . 4.170 3.848 2.970 4.165 . 0 0 "[ . 1 . 2]" 1
206 2 9 PRO HB3 2 10 GLU H 3.960 . 3.960 3.947 3.762 4.067 0.107 18 0 "[ . 1 . 2]" 1
207 2 15 MET H 2 15 MET HB3 4.160 . 4.160 3.043 2.900 3.270 . 0 0 "[ . 1 . 2]" 1
208 1 13 VAL HA 1 14 ASP H 3.320 . 3.320 2.617 2.469 2.698 . 0 0 "[ . 1 . 2]" 1
209 1 3 HIS H 1 3 HIS HB2 3.680 . 3.680 2.922 2.295 3.916 0.236 18 0 "[ . 1 . 2]" 1
210 2 15 MET H 2 15 MET HB2 3.520 . 3.520 2.624 2.408 2.819 . 0 0 "[ . 1 . 2]" 1
211 2 15 MET HB3 2 16 LYS H 3.290 . 3.290 3.599 3.547 3.661 0.371 4 0 "[ . 1 . 2]" 1
212 2 15 MET HB2 2 16 LYS H 4.380 . 4.380 4.328 4.255 4.419 0.039 18 0 "[ . 1 . 2]" 1
213 2 16 LYS H 2 22 ALA MB 4.670 . 4.670 11.754 11.522 11.958 7.288 20 20 [*****-*************+] 1
214 1 4 MET H 1 4 MET QB 3.240 . 3.240 2.666 2.243 3.379 0.139 2 0 "[ . 1 . 2]" 1
215 2 22 ALA HA 2 23 TYR H 3.200 . 3.200 3.378 3.266 3.431 0.231 17 0 "[ . 1 . 2]" 1
216 2 15 MET QG 2 16 LYS H 3.600 . 3.600 2.722 2.525 2.986 . 0 0 "[ . 1 . 2]" 1
217 1 22 ARG H 1 22 ARG QD 3.190 . 3.190 4.848 4.431 5.238 2.048 15 20 [*******-******+*****] 1
218 1 21 ASP HA 1 22 ARG H 3.380 . 3.380 2.189 2.142 2.324 . 0 0 "[ . 1 . 2]" 1
219 2 15 MET H 2 15 MET QG 3.160 . 3.160 4.042 3.825 4.122 0.962 4 20 [***+*************-**] 1
220 1 5 SER H 1 6 VAL H 3.130 . 3.130 4.259 4.082 4.390 1.260 18 20 [*****-***********+**] 1
221 1 6 VAL H 1 7 GLN H 3.060 . 3.060 4.427 4.391 4.478 1.418 9 20 [****-***+***********] 1
222 2 17 ARG QB 2 18 PHE H . . 2.680 3.062 2.916 3.212 0.532 18 2 "[ . 1 .- + 2]" 1
223 1 19 GLY QA 1 20 TYR H 3.030 . 3.030 2.891 2.830 2.924 . 0 0 "[ . 1 . 2]" 1
224 1 5 SER H 1 5 SER HG 2.950 . 2.950 2.683 2.168 3.622 0.672 18 1 "[ . 1 . + 2]" 1
225 1 2 PRO HA 1 3 HIS H 2.930 . 2.930 2.762 2.120 3.577 0.647 16 5 "[ - 1* * .+ *2]" 1
226 1 21 ASP H 1 21 ASP HA 2.920 . 2.920 2.938 2.920 2.947 0.027 19 0 "[ . 1 . 2]" 1
227 1 21 ASP H 1 22 ARG H 2.890 . 2.890 4.044 3.809 4.532 1.642 15 20 [***********-**+*****] 1
228 1 20 TYR HA 1 21 ASP H 2.750 . 2.750 2.342 2.136 2.548 . 0 0 "[ . 1 . 2]" 1
229 2 4 GLN HA 2 5 GLN H 2.710 . 2.710 2.326 2.172 2.614 . 0 0 "[ . 1 . 2]" 1
230 1 20 TYR QB 1 22 ARG H 2.660 . 2.660 4.289 4.028 5.173 2.513 15 20 [***********-**+*****] 1
231 2 18 PHE HA 2 19 LYS H 2.650 . 2.650 2.288 2.160 2.438 . 0 0 "[ . 1 . 2]" 1
232 1 20 TYR QB 1 21 ASP H 2.600 . 2.600 2.484 2.051 2.945 0.345 10 0 "[ . 1 . 2]" 1
233 1 4 MET QB 1 5 SER H 2.540 . 2.540 3.146 1.924 3.752 1.212 5 12 "[* **+ ** 1* **. * -*]" 1
234 1 20 TYR H 1 20 TYR QB 2.540 . 2.540 2.315 2.258 2.390 . 0 0 "[ . 1 . 2]" 1
235 1 3 HIS HA 1 4 MET H 2.500 . 2.500 2.900 2.273 3.557 1.057 20 7 "[ * . * - **. *+]" 1
236 1 21 ASP H 1 21 ASP QB 2.490 . 2.490 2.453 2.315 2.594 0.104 6 0 "[ . 1 . 2]" 1
237 2 4 GLN HA 2 4 GLN QB 2.630 . 2.630 2.296 2.167 2.419 . 0 0 "[ . 1 . 2]" 1
238 2 4 GLN QB 2 5 GLN H 3.630 . 3.630 2.547 1.911 2.839 . 0 0 "[ . 1 . 2]" 1
239 2 8 VAL HB 2 10 GLU QG 5.090 . 5.090 7.103 6.571 8.406 3.316 3 20 [**+****-************] 1
240 2 9 PRO HA 2 10 GLU QG 3.590 . 3.590 5.755 5.724 5.790 2.200 7 20 [******+-************] 1
241 2 10 GLU QG 2 12 GLU H 4.480 . 4.480 5.003 4.638 5.385 0.905 10 13 "[** **- *+****. * *2]" 1
242 2 10 GLU QG 2 12 GLU HA 4.160 . 4.160 4.732 4.410 5.243 1.083 10 12 "[** *** *+**-*. *2]" 1
243 2 10 GLU QG 2 12 GLU QG 4.400 . 4.400 5.182 4.691 5.622 1.222 10 16 "[*** *****+****- * *2]" 1
244 2 10 GLU QG 2 13 VAL H 4.990 . 4.990 6.465 6.161 7.009 2.019 10 20 [*********+*****-****] 1
245 2 13 VAL QG 2 16 LYS QD . . 2.970 8.538 8.371 8.679 5.709 19 20 [**-***************+*] 1
246 2 14 LYS H 2 14 LYS QB 3.030 . 3.030 2.673 2.606 2.734 . 0 0 "[ . 1 . 2]" 1
247 2 14 LYS QB 2 15 MET H 3.150 . 3.150 2.938 2.648 3.310 0.160 14 0 "[ . 1 . 2]" 1
248 2 15 MET H 2 16 LYS QD 4.340 . 4.340 7.098 6.900 7.311 2.971 17 20 [***-************+***] 1
249 2 15 MET HA 2 16 LYS QD 4.570 . 4.570 6.186 6.104 6.223 1.653 15 20 [**************+**-**] 1
250 2 16 LYS HA 2 17 ARG QG 4.360 . 4.360 4.971 4.556 5.134 0.774 16 18 "[************* .+*-**]" 1
251 2 16 LYS QD 2 21 ALA H 4.510 . 4.510 8.570 8.257 8.815 4.305 7 20 [******+********-****] 1
252 2 16 LYS QD 2 22 ALA H 4.760 . 4.760 9.678 9.164 10.175 5.415 16 20 [***************+***-] 1
253 2 16 LYS QD 2 22 ALA HA 4.240 . 4.240 11.303 10.841 11.580 7.340 14 20 [*************+*****-] 1
254 2 16 LYS QD 2 23 TYR H 4.900 . 4.900 8.368 7.971 8.746 3.846 16 20 [***************+***-] 1
255 2 18 PHE H 2 18 PHE QB 2.570 . 2.570 2.471 2.387 2.580 0.010 14 0 "[ . 1 . 2]" 1
256 2 18 PHE HA 2 19 LYS HA 4.450 . 4.450 4.445 4.383 4.536 0.086 11 0 "[ . 1 . 2]" 1
257 2 18 PHE QB 2 19 LYS H 3.220 . 3.220 2.651 2.287 3.068 . 0 0 "[ . 1 . 2]" 1
258 2 23 TYR HA 2 23 TYR QB 2.500 . 2.500 2.174 2.169 2.183 . 0 0 "[ . 1 . 2]" 1
259 1 3 HIS H 1 3 HIS QB 3.160 . 3.160 2.615 2.225 3.177 0.017 18 0 "[ . 1 . 2]" 1
260 1 3 HIS QB 1 4 MET H 2.780 . 2.780 3.266 1.754 4.029 1.249 1 13 "[+ **** ****- * ** 2]" 1
261 1 4 MET H 1 7 GLN QG 4.250 . 4.250 12.545 11.526 13.056 8.806 11 20 [*********-+*********] 1
262 1 4 MET HA 1 4 MET ME 3.960 . 3.960 3.654 1.843 4.447 0.487 3 0 "[ . 1 . 2]" 1
263 1 4 MET QB 1 4 MET ME 4.400 . 4.400 2.483 1.977 3.703 . 0 0 "[ . 1 . 2]" 1
264 1 4 MET QB 1 7 GLN QG 3.150 . 3.150 10.160 8.423 11.188 8.038 11 20 [*********-+*********] 1
265 1 4 MET ME 1 4 MET QG 2.790 . 2.790 2.384 2.218 2.486 . 0 0 "[ . 1 . 2]" 1
266 1 5 SER H 1 7 GLN QG 4.060 . 4.060 8.959 8.170 9.180 5.120 20 20 [*********-*********+] 1
267 1 5 SER HA 1 7 GLN QG 4.360 . 4.360 8.485 7.633 8.657 4.297 20 20 [*********-*********+] 1
268 1 6 VAL H 1 6 VAL HB 2.720 . 2.720 3.782 3.724 3.836 1.116 20 20 [********-**********+] 1
269 1 6 VAL H 1 7 GLN QG 4.050 . 4.050 6.825 5.936 6.932 2.882 7 20 [******+**-**********] 1
270 1 6 VAL HB 1 7 GLN H 3.820 . 3.820 2.832 2.438 3.008 . 0 0 "[ . 1 . 2]" 1
271 1 10 VAL HB 1 12 GLU QG 4.030 . 4.030 4.738 3.349 6.209 2.179 15 11 "[* **- *** *+ * *]" 1
272 1 11 VAL H 1 12 GLU QG 5.010 . 5.010 4.899 4.547 5.191 0.181 15 0 "[ . 1 . 2]" 1
273 1 11 VAL HA 1 12 GLU QG 4.000 . 4.000 3.930 3.704 4.083 0.083 4 0 "[ . 1 . 2]" 1
274 1 11 VAL QG 1 12 GLU H 3.600 . 3.600 2.714 2.248 3.012 . 0 0 "[ . 1 . 2]" 1
275 1 11 VAL QG 1 13 VAL H 5.830 . 5.830 3.469 2.443 3.850 . 0 0 "[ . 1 . 2]" 1
276 1 12 GLU QG 1 14 ASP H 4.270 . 4.270 7.777 7.631 7.861 3.591 20 20 [**-****************+] 1
277 1 12 GLU QG 1 14 ASP HA 4.290 . 4.290 7.817 7.586 8.070 3.780 7 20 [-*****+*************] 1
278 1 17 PRO QB 1 22 ARG HE 4.650 . 4.650 9.341 8.186 10.943 6.293 3 20 [**+***-*************] 1
279 1 18 GLU H 1 18 GLU QG 4.450 . 4.450 2.256 1.965 2.978 . 0 0 "[ . 1 . 2]" 1
280 1 23 SER H 1 23 SER QB 3.390 . 3.390 2.802 2.322 3.333 . 0 0 "[ . 1 . 2]" 1
281 1 23 SER H 1 23 SER HG 3.770 . 3.770 3.576 2.524 4.902 1.132 12 4 "[ . **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 2
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 4037.932
_Distance_constraint_stats_list.Viol_max 5.780
_Distance_constraint_stats_list.Viol_rms 0.5117
_Distance_constraint_stats_list.Viol_average_all_restraints 5.0474
_Distance_constraint_stats_list.Viol_average_violations_only 5.0474
_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 17 ARG 201.897 5.780 14 20 [*************+****-*]
2 20 GLY 201.897 5.780 14 20 [*************+****-*]
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 17 ARG O 2 20 GLY H 2.400 . 2.400 7.918 7.465 8.180 5.780 14 20 [*************+****-*] 2
2 2 17 ARG O 2 20 GLY N 3.300 2.700 3.300 7.877 7.536 8.113 4.813 14 20 [*************+****-*] 2
stop_
save_
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