NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451261 |
2rog   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rog
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 274
_Distance_constraint_stats_list.Viol_count 732
_Distance_constraint_stats_list.Viol_total 4583.020
_Distance_constraint_stats_list.Viol_max 2.748
_Distance_constraint_stats_list.Viol_rms 0.1534
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0418
_Distance_constraint_stats_list.Viol_average_violations_only 0.3130
_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 MET 9.881 0.888 20 7 "[ * -. * * ** +]"
1 2 LEU 5.653 0.568 20 2 "[ . - 1 . +]"
1 3 LYS 0.357 0.112 18 0 "[ . 1 . 2]"
1 4 LEU 31.220 1.460 5 15 "[****+**- *****. **]"
1 5 LYS 6.357 0.496 2 0 "[ . 1 . 2]"
1 6 VAL 3.957 0.596 4 1 "[ +. 1 . 2]"
1 7 GLU 9.363 0.967 3 8 "[**+ . * 1 *.* -*]"
1 8 GLY 1.422 0.336 12 0 "[ . 1 . 2]"
1 9 MET 0.573 0.145 12 0 "[ . 1 . 2]"
1 15 VAL 2.706 0.668 14 2 "[ . - +. 2]"
1 16 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 VAL 14.919 1.214 3 6 "[ +*. 1 **. *- 2]"
1 19 THR 0.578 0.153 10 0 "[ . 1 . 2]"
1 20 LYS 2.086 0.401 11 0 "[ . 1 . 2]"
1 21 ALA 0.220 0.220 12 0 "[ . 1 . 2]"
1 22 LEU 7.595 0.714 14 4 "[ . 1 -*+. *]"
1 23 LYS 5.037 0.819 13 2 "[ . 1 -+ . 2]"
1 24 LYS 2.755 0.485 14 0 "[ . 1 . 2]"
1 25 VAL 9.848 1.069 17 4 "[- . 1 ** . + 2]"
1 27 GLY 7.681 1.163 7 8 "[* . +* * * -* *]"
1 28 VAL 34.096 1.751 2 17 "[*+*-* **** ** ******]"
1 29 GLU 1.596 0.363 16 0 "[ . 1 . 2]"
1 30 LYS 1.878 0.363 16 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLU 0.997 0.708 10 1 "[ . + . 2]"
1 33 VAL 15.524 1.214 3 8 "[ +*.- * **. * *]"
1 34 SER 7.726 0.921 17 6 "[ ** . * -1 . +* 2]"
1 35 LEU 1.304 0.286 6 0 "[ . 1 . 2]"
1 36 GLU 1.291 0.218 19 0 "[ . 1 . 2]"
1 37 LYS 4.714 0.731 2 2 "[ + . 1 - 2]"
1 38 GLY 8.164 0.921 17 7 "[ ** . * -1 * +* 2]"
1 39 GLU 5.288 0.820 20 2 "[ .- 1 . +]"
1 40 ALA 7.359 1.313 15 5 "[ - *** + 2]"
1 41 LEU 7.648 1.313 15 5 "[ - *** + 2]"
1 42 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLU 1.725 0.409 19 0 "[ . 1 . 2]"
1 44 GLY 12.742 0.888 20 7 "[ * -. * * ** +]"
1 45 THR 2.666 0.521 4 1 "[ +. 1 . 2]"
1 46 ALA 35.964 1.751 2 19 "[*+*****-***** ******]"
1 47 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LYS 0.259 0.135 8 0 "[ . 1 . 2]"
1 50 ALA 4.463 0.667 19 5 "[ * * 1 * - +2]"
1 51 LEU 4.428 0.667 19 5 "[ * * 1 * - +2]"
1 52 VAL 17.731 2.748 8 11 "[* ** +*1*** *-* 2]"
1 53 GLN 23.712 2.748 8 13 "[** ** +*1*** *-* *2]"
1 54 ALA 1.201 0.410 12 0 "[ . 1 . 2]"
1 55 VAL 11.620 0.714 14 5 "[ . * 1 -*+. *]"
1 56 GLU 9.218 0.875 18 6 "[* * .* 1 . -+*2]"
1 57 GLU 1.670 0.401 7 0 "[ . 1 . 2]"
1 58 GLU 1.899 0.515 15 1 "[ . 1 + 2]"
1 59 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 TYR 10.710 0.875 18 7 "[* .* * 1 . -+**]"
1 61 LYS 1.167 0.596 4 1 "[ +. 1 . 2]"
1 62 ALA 24.595 1.157 9 12 "[ *-* * +1 **.*****]"
1 63 GLU 11.142 0.967 3 8 "[**+ . * 1 *.* -*]"
1 64 VAL 27.390 1.460 5 11 "[ **+ * *1 **.-* **]"
1 65 LEU 9.631 1.226 16 4 "[ - . * 1 *+ 2]"
1 66 ALA 6.547 1.226 16 2 "[ . 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 41 LEU QB 1 41 LEU QD . . 2.860 1.993 1.911 2.092 . 0 0 "[ . 1 . 2]" 1
2 1 32 GLU HA 1 32 GLU QB . . 2.710 2.376 2.218 2.551 . 0 0 "[ . 1 . 2]" 1
3 1 55 VAL MG2 1 62 ALA MB . . 3.680 2.259 1.845 3.496 . 0 0 "[ . 1 . 2]" 1
4 1 63 GLU HA 1 63 GLU QG . . 2.980 2.563 2.213 3.070 0.090 14 0 "[ . 1 . 2]" 1
5 1 21 ALA H 1 21 ALA MB . . 3.140 2.211 2.137 2.307 . 0 0 "[ . 1 . 2]" 1
6 1 4 LEU HA 1 4 LEU QD . . 3.850 2.504 2.112 3.265 . 0 0 "[ . 1 . 2]" 1
7 1 52 VAL QG 1 53 GLN QB . . 3.870 3.976 3.156 4.416 0.546 11 1 "[ . 1+ . 2]" 1
8 1 47 ASP QB 1 50 ALA MB . . 4.290 2.436 2.049 3.052 . 0 0 "[ . 1 . 2]" 1
9 1 1 MET QG 1 44 GLY H . . 4.390 4.108 1.817 5.278 0.888 20 2 "[ . - . +]" 1
10 1 62 ALA MB 1 64 VAL H . . 4.510 5.154 4.590 5.667 1.157 9 11 "[ *** * +1 **.-* **]" 1
11 1 28 VAL HB 1 29 GLU H . . 4.970 2.900 2.061 4.499 . 0 0 "[ . 1 . 2]" 1
12 1 62 ALA H 1 63 GLU QB . . 5.500 4.977 4.405 5.657 0.157 9 0 "[ . 1 . 2]" 1
13 1 4 LEU HA 1 52 VAL QG . . 5.310 4.756 4.295 5.397 0.087 13 0 "[ . 1 . 2]" 1
14 1 4 LEU HA 1 64 VAL QG . . 5.500 3.143 2.180 4.191 . 0 0 "[ . 1 . 2]" 1
15 1 33 VAL QG 1 39 GLU HA . . 4.780 4.620 4.123 5.269 0.489 19 0 "[ . 1 . 2]" 1
16 1 52 VAL QG 1 62 ALA HA . . 5.220 4.228 3.806 5.157 . 0 0 "[ . 1 . 2]" 1
17 1 66 ALA H 1 66 ALA MB . . 2.560 2.375 2.197 3.022 0.462 16 0 "[ . 1 . 2]" 1
18 1 65 LEU HA 1 66 ALA H . . 2.680 2.357 2.106 2.810 0.130 8 0 "[ . 1 . 2]" 1
19 1 46 ALA H 1 46 ALA MB . . 2.920 2.239 2.106 2.308 . 0 0 "[ . 1 . 2]" 1
20 1 66 ALA H 1 66 ALA HA . . 2.930 2.876 2.204 2.995 0.065 12 0 "[ . 1 . 2]" 1
21 1 63 GLU HA 1 64 VAL H . . 2.990 2.348 2.144 2.631 . 0 0 "[ . 1 . 2]" 1
22 1 57 GLU H 1 57 GLU QB . . 3.080 2.438 2.247 2.640 . 0 0 "[ . 1 . 2]" 1
23 1 24 LYS H 1 24 LYS QB . . 3.100 2.393 2.228 2.603 . 0 0 "[ . 1 . 2]" 1
24 1 32 GLU HA 1 33 VAL H . . 3.130 2.263 2.158 2.363 . 0 0 "[ . 1 . 2]" 1
25 1 23 LYS H 1 23 LYS QB . . 3.140 2.212 2.084 2.454 . 0 0 "[ . 1 . 2]" 1
26 1 30 LYS HA 1 31 VAL H . . 3.160 2.178 2.019 2.329 . 0 0 "[ . 1 . 2]" 1
27 1 45 THR HA 1 46 ALA H . . 3.200 3.230 2.902 3.453 0.253 19 0 "[ . 1 . 2]" 1
28 1 50 ALA H 1 50 ALA MB . . 3.220 2.241 2.199 2.320 . 0 0 "[ . 1 . 2]" 1
29 1 52 VAL HB 1 53 GLN H . . 3.430 2.838 2.378 3.978 0.548 9 3 "[ . +1 .-* 2]" 1
30 1 24 LYS H 1 24 LYS QG . . 3.240 2.446 2.039 2.863 . 0 0 "[ . 1 . 2]" 1
31 1 46 ALA HA 1 47 ASP H . . 3.250 2.189 2.081 2.290 . 0 0 "[ . 1 . 2]" 1
32 1 2 LEU H 1 2 LEU QD . . 3.260 3.327 2.675 3.828 0.568 20 2 "[ . - 1 . +]" 1
33 1 52 VAL H 1 52 VAL QG . . 3.260 2.165 1.953 2.395 . 0 0 "[ . 1 . 2]" 1
34 1 31 VAL HA 1 32 GLU H . . 3.280 2.245 2.128 2.346 . 0 0 "[ . 1 . 2]" 1
35 1 28 VAL H 1 28 VAL MG2 . . 3.850 2.810 1.838 3.980 0.130 20 0 "[ . 1 . 2]" 1
36 1 45 THR H 1 45 THR MG . . 3.300 2.545 1.971 3.310 0.010 9 0 "[ . 1 . 2]" 1
37 1 28 VAL H 1 28 VAL HB . . 3.340 2.656 2.250 3.241 . 0 0 "[ . 1 . 2]" 1
38 1 20 LYS H 1 20 LYS QB . . 3.360 2.247 2.107 2.581 . 0 0 "[ . 1 . 2]" 1
39 1 47 ASP H 1 47 ASP QB . . 3.360 2.247 2.008 2.592 . 0 0 "[ . 1 . 2]" 1
40 1 33 VAL QG 1 34 SER H . . 3.380 2.621 2.285 3.495 0.115 6 0 "[ . 1 . 2]" 1
41 1 49 LYS H 1 49 LYS QB . . 3.380 2.464 2.195 2.729 . 0 0 "[ . 1 . 2]" 1
42 1 49 LYS H 1 49 LYS QG . . 3.400 2.421 2.015 3.535 0.135 8 0 "[ . 1 . 2]" 1
43 1 41 LEU H 1 41 LEU QB . . 3.400 2.485 2.233 3.257 . 0 0 "[ . 1 . 2]" 1
44 1 45 THR H 1 46 ALA H . . 3.420 2.702 2.140 3.274 . 0 0 "[ . 1 . 2]" 1
45 1 20 LYS QB 1 21 ALA H . . 3.420 2.619 2.280 3.640 0.220 12 0 "[ . 1 . 2]" 1
46 1 54 ALA MB 1 55 VAL H . . 3.430 2.647 2.367 2.990 . 0 0 "[ . 1 . 2]" 1
47 1 33 VAL H 1 33 VAL QG . . 3.430 2.458 2.124 2.844 . 0 0 "[ . 1 . 2]" 1
48 1 65 LEU H 1 65 LEU QB . . 3.460 2.469 2.085 3.089 . 0 0 "[ . 1 . 2]" 1
49 1 43 GLU H 1 43 GLU QB . . 3.460 2.452 2.182 2.756 . 0 0 "[ . 1 . 2]" 1
50 1 42 VAL H 1 42 VAL QG . . 3.470 2.397 2.058 2.954 . 0 0 "[ . 1 . 2]" 1
51 1 30 LYS QB 1 31 VAL H . . 4.120 3.684 3.152 4.054 . 0 0 "[ . 1 . 2]" 1
52 1 57 GLU H 1 57 GLU HG3 . . 3.510 2.851 2.154 3.891 0.381 8 0 "[ . 1 . 2]" 1
53 1 62 ALA HA 1 63 GLU H . . 3.490 2.304 2.179 2.448 . 0 0 "[ . 1 . 2]" 1
54 1 55 VAL H 1 55 VAL HB . . 3.710 3.320 2.229 3.781 0.071 2 0 "[ . 1 . 2]" 1
55 1 57 GLU H 1 57 GLU HG2 . . 3.510 2.998 2.084 3.911 0.401 7 0 "[ . 1 . 2]" 1
56 1 1 MET HA 1 2 LEU H . . 3.540 2.860 2.160 3.672 0.132 4 0 "[ . 1 . 2]" 1
57 1 41 LEU H 1 41 LEU QD . . 3.550 2.818 2.144 3.372 . 0 0 "[ . 1 . 2]" 1
58 1 42 VAL HA 1 43 GLU H . . 3.570 2.184 2.006 2.321 . 0 0 "[ . 1 . 2]" 1
59 1 36 GLU H 1 36 GLU QB . . 3.580 2.364 2.070 2.699 . 0 0 "[ . 1 . 2]" 1
60 1 63 GLU H 1 63 GLU QB . . 3.590 2.721 2.575 2.853 . 0 0 "[ . 1 . 2]" 1
61 1 58 GLU H 1 58 GLU QG . . 3.590 3.005 2.188 4.105 0.515 15 1 "[ . 1 + 2]" 1
62 1 4 LEU H 1 4 LEU QD . . 3.590 3.838 3.522 4.004 0.414 11 0 "[ . 1 . 2]" 1
63 1 62 ALA MB 1 63 GLU H . . 3.600 2.624 2.243 3.327 . 0 0 "[ . 1 . 2]" 1
64 1 59 GLY H 1 60 TYR H . . 3.600 2.481 1.817 2.878 . 0 0 "[ . 1 . 2]" 1
65 1 56 GLU H 1 62 ALA MB . . 4.050 4.072 2.760 4.694 0.644 3 2 "[ + . 1 . -2]" 1
66 1 24 LYS H 1 25 VAL H . . 3.610 2.870 2.622 3.396 . 0 0 "[ . 1 . 2]" 1
67 1 21 ALA MB 1 22 LEU H . . 3.620 2.455 2.264 2.787 . 0 0 "[ . 1 . 2]" 1
68 1 46 ALA MB 1 47 ASP H . . 3.620 2.861 2.457 3.482 . 0 0 "[ . 1 . 2]" 1
69 1 40 ALA H 1 41 LEU QD . . 3.620 3.958 3.465 4.933 1.313 15 5 "[ - *** + 2]" 1
70 1 28 VAL H 1 28 VAL MG1 . . 3.850 3.367 1.908 3.969 0.119 6 0 "[ . 1 . 2]" 1
71 1 4 LEU H 1 4 LEU QB . . 3.630 2.418 2.185 2.672 . 0 0 "[ . 1 . 2]" 1
72 1 25 VAL H 1 25 VAL HB . . 3.640 3.276 2.521 3.695 0.055 10 0 "[ . 1 . 2]" 1
73 1 53 GLN H 1 54 ALA H . . 3.670 2.801 2.636 2.936 . 0 0 "[ . 1 . 2]" 1
74 1 32 GLU H 1 32 GLU QB . . 3.680 2.597 2.376 2.784 . 0 0 "[ . 1 . 2]" 1
75 1 49 LYS H 1 50 ALA H . . 3.730 2.844 2.636 3.001 . 0 0 "[ . 1 . 2]" 1
76 1 49 LYS QB 1 50 ALA H . . 3.740 3.143 2.434 3.815 0.075 2 0 "[ . 1 . 2]" 1
77 1 60 TYR H 1 60 TYR QD . . 3.750 3.128 2.298 3.866 0.116 16 0 "[ . 1 . 2]" 1
78 1 37 LYS H 1 37 LYS HB2 . . 3.790 2.633 2.380 2.879 . 0 0 "[ . 1 . 2]" 1
79 1 36 GLU H 1 36 GLU QG . . 3.780 2.731 1.815 3.998 0.218 19 0 "[ . 1 . 2]" 1
80 1 28 VAL H 1 46 ALA MB . . 3.790 4.569 2.788 5.541 1.751 2 13 "[ +*** * *1 *- *****2]" 1
81 1 37 LYS H 1 37 LYS HB3 . . 3.790 3.756 3.608 3.908 0.118 3 0 "[ . 1 . 2]" 1
82 1 4 LEU QD 1 52 VAL H . . 3.790 3.251 2.775 3.595 . 0 0 "[ . 1 . 2]" 1
83 1 57 GLU H 1 58 GLU H . . 3.810 2.729 2.490 2.913 . 0 0 "[ . 1 . 2]" 1
84 1 38 GLY H 1 39 GLU H . . 3.820 3.046 2.221 3.926 0.106 9 0 "[ . 1 . 2]" 1
85 1 7 GLU H 1 7 GLU QG . . 4.300 3.934 2.457 4.408 0.108 9 0 "[ . 1 . 2]" 1
86 1 4 LEU QD 1 64 VAL H . . 3.830 4.072 3.247 5.290 1.460 5 5 "[ *+ * 1 -. *2]" 1
87 1 37 LYS HB2 1 38 GLY H . . 3.840 3.506 2.539 4.074 0.234 16 0 "[ . 1 . 2]" 1
88 1 37 LYS HB3 1 38 GLY H . . 3.840 2.959 1.963 4.401 0.561 15 1 "[ . 1 + 2]" 1
89 1 4 LEU QB 1 5 LYS H . . 3.850 3.724 3.423 4.042 0.192 15 0 "[ . 1 . 2]" 1
90 1 43 GLU QG 1 44 GLY H . . 3.870 3.508 2.341 4.279 0.409 19 0 "[ . 1 . 2]" 1
91 1 23 LYS H 1 24 LYS H . . 3.880 2.856 2.528 3.114 . 0 0 "[ . 1 . 2]" 1
92 1 24 LYS QG 1 25 VAL H . . 3.900 3.153 2.256 4.385 0.485 14 0 "[ . 1 . 2]" 1
93 1 24 LYS QB 1 25 VAL H . . 3.910 3.445 2.282 4.009 0.099 19 0 "[ . 1 . 2]" 1
94 1 4 LEU QD 1 63 GLU H . . 3.910 3.221 2.695 3.819 . 0 0 "[ . 1 . 2]" 1
95 1 60 TYR HB2 1 61 LYS H . . 4.240 3.621 2.330 4.128 . 0 0 "[ . 1 . 2]" 1
96 1 54 ALA H 1 55 VAL H . . 3.950 2.839 2.665 3.063 . 0 0 "[ . 1 . 2]" 1
97 1 55 VAL H 1 56 GLU H . . 3.970 2.522 2.254 2.845 . 0 0 "[ . 1 . 2]" 1
98 1 29 GLU QG 1 30 LYS H . . 4.460 4.059 3.220 4.617 0.157 18 0 "[ . 1 . 2]" 1
99 1 24 LYS H 1 25 VAL QG . . 3.970 3.795 3.430 4.242 0.272 13 0 "[ . 1 . 2]" 1
100 1 22 LEU H 1 22 LEU MD2 . . 4.120 3.570 2.316 4.134 0.014 16 0 "[ . 1 . 2]" 1
101 1 7 GLU QG 1 8 GLY H . . 3.990 3.007 1.882 4.326 0.336 12 0 "[ . 1 . 2]" 1
102 1 19 THR MG 1 20 LYS H . . 4.010 3.480 2.246 4.163 0.153 10 0 "[ . 1 . 2]" 1
103 1 27 GLY H 1 28 VAL H . . 4.070 2.775 1.843 3.750 . 0 0 "[ . 1 . 2]" 1
104 1 58 GLU H 1 59 GLY H . . 4.070 2.407 2.120 2.707 . 0 0 "[ . 1 . 2]" 1
105 1 19 THR H 1 19 THR MG . . 4.080 3.401 2.071 3.809 . 0 0 "[ . 1 . 2]" 1
106 1 29 GLU H 1 30 LYS H . . 4.090 3.412 2.975 4.453 0.363 16 0 "[ . 1 . 2]" 1
107 1 4 LEU QD 1 5 LYS H . . 4.090 2.935 2.269 3.326 . 0 0 "[ . 1 . 2]" 1
108 1 52 VAL H 1 53 GLN H . . 4.090 2.898 2.742 3.069 . 0 0 "[ . 1 . 2]" 1
109 1 32 GLU H 1 32 GLU QG . . 4.100 3.789 3.063 4.222 0.122 2 0 "[ . 1 . 2]" 1
110 1 32 GLU H 1 41 LEU QB . . 4.110 3.379 2.550 4.818 0.708 10 1 "[ . + . 2]" 1
111 1 22 LEU H 1 22 LEU MD1 . . 4.120 3.300 2.273 4.240 0.120 17 0 "[ . 1 . 2]" 1
112 1 63 GLU H 1 64 VAL H . . 4.140 4.257 4.046 4.391 0.251 13 0 "[ . 1 . 2]" 1
113 1 44 GLY HA2 1 46 ALA H . . 4.230 4.399 4.067 4.726 0.496 9 0 "[ . 1 . 2]" 1
114 1 33 VAL HA 1 41 LEU H . . 4.170 3.572 3.318 3.910 . 0 0 "[ . 1 . 2]" 1
115 1 17 ALA H 1 18 VAL H . . 4.180 2.810 2.456 3.014 . 0 0 "[ . 1 . 2]" 1
116 1 30 LYS H 1 43 GLU H . . 4.180 3.941 2.764 4.421 0.241 7 0 "[ . 1 . 2]" 1
117 1 15 VAL H 1 15 VAL HB . . 4.180 2.781 2.258 3.678 . 0 0 "[ . 1 . 2]" 1
118 1 15 VAL MG2 1 16 MET H . . 4.470 3.509 2.321 4.032 . 0 0 "[ . 1 . 2]" 1
119 1 8 GLY H 1 9 MET H . . 4.190 3.464 1.607 4.335 0.145 12 0 "[ . 1 . 2]" 1
120 1 35 LEU H 1 36 GLU H . . 4.210 2.582 2.298 2.908 . 0 0 "[ . 1 . 2]" 1
121 1 47 ASP H 1 50 ALA MB . . 4.220 3.213 2.664 4.033 . 0 0 "[ . 1 . 2]" 1
122 1 1 MET QG 1 2 LEU H . . 4.230 3.980 2.907 4.590 0.360 15 0 "[ . 1 . 2]" 1
123 1 44 GLY HA3 1 46 ALA H . . 4.230 3.337 3.127 3.634 . 0 0 "[ . 1 . 2]" 1
124 1 23 LYS H 1 25 VAL QG . . 4.770 4.912 4.229 5.589 0.819 13 2 "[ . 1 -+ . 2]" 1
125 1 60 TYR HB3 1 61 LYS H . . 4.240 2.680 2.225 3.742 . 0 0 "[ . 1 . 2]" 1
126 1 15 VAL HB 1 16 MET H . . 4.270 3.246 2.384 4.199 . 0 0 "[ . 1 . 2]" 1
127 1 29 GLU H 1 29 GLU QG . . 4.290 3.412 2.305 4.507 0.217 13 0 "[ . 1 . 2]" 1
128 1 58 GLU H 1 60 TYR QD . . 5.370 4.551 3.500 5.355 . 0 0 "[ . 1 . 2]" 1
129 1 33 VAL QG 1 39 GLU H . . 4.300 4.098 3.136 5.120 0.820 20 2 "[ .- 1 . +]" 1
130 1 47 ASP QB 1 50 ALA H . . 4.300 2.574 2.207 2.859 . 0 0 "[ . 1 . 2]" 1
131 1 32 GLU H 1 41 LEU H . . 4.300 2.956 2.652 3.328 . 0 0 "[ . 1 . 2]" 1
132 1 22 LEU HA 1 24 LYS H . . 4.320 3.745 3.404 4.044 . 0 0 "[ . 1 . 2]" 1
133 1 20 LYS H 1 21 ALA H . . 4.340 2.808 2.622 3.022 . 0 0 "[ . 1 . 2]" 1
134 1 55 VAL HB 1 60 TYR H . . 5.430 5.162 4.039 6.134 0.704 8 2 "[ . + 1 . -]" 1
135 1 36 GLU H 1 37 LYS H . . 4.400 2.709 2.518 3.016 . 0 0 "[ . 1 . 2]" 1
136 1 28 VAL MG2 1 29 GLU H . . 4.490 3.789 3.439 4.446 . 0 0 "[ . 1 . 2]" 1
137 1 55 VAL HA 1 58 GLU H . . 4.440 3.653 3.072 4.369 . 0 0 "[ . 1 . 2]" 1
138 1 65 LEU H 1 66 ALA H . . 4.460 4.201 2.648 4.718 0.258 18 0 "[ . 1 . 2]" 1
139 1 15 VAL MG1 1 16 MET H . . 4.470 3.414 2.133 4.162 . 0 0 "[ . 1 . 2]" 1
140 1 4 LEU HA 1 65 LEU H . . 4.490 3.619 2.347 4.713 0.223 2 0 "[ . 1 . 2]" 1
141 1 34 SER H 1 40 ALA MB . . 4.490 4.064 3.379 4.752 0.262 6 0 "[ . 1 . 2]" 1
142 1 32 GLU H 1 42 VAL HA . . 4.490 3.807 3.378 4.028 . 0 0 "[ . 1 . 2]" 1
143 1 28 VAL MG1 1 29 GLU H . . 4.490 3.104 2.083 4.362 . 0 0 "[ . 1 . 2]" 1
144 1 27 GLY H 1 28 VAL HB . . 4.500 4.827 4.078 5.663 1.163 7 8 "[* . +* * * -* *]" 1
145 1 18 VAL HA 1 21 ALA H . . 4.620 3.532 3.129 4.070 . 0 0 "[ . 1 . 2]" 1
146 1 16 MET H 1 17 ALA MB . . 4.550 4.344 4.195 4.468 . 0 0 "[ . 1 . 2]" 1
147 1 34 SER H 1 40 ALA HA . . 4.560 3.390 2.974 3.760 . 0 0 "[ . 1 . 2]" 1
148 1 40 ALA H 1 41 LEU H . . 4.570 4.231 4.016 4.379 . 0 0 "[ . 1 . 2]" 1
149 1 5 LYS H 1 64 VAL HA . . 4.600 3.343 2.674 4.092 . 0 0 "[ . 1 . 2]" 1
150 1 5 LYS H 1 63 GLU H . . 4.610 2.875 2.563 3.154 . 0 0 "[ . 1 . 2]" 1
151 1 4 LEU QD 1 65 LEU H . . 4.640 4.540 3.400 5.220 0.580 7 2 "[ - . + 1 . 2]" 1
152 1 5 LYS HA 1 40 ALA H . . 4.640 3.395 2.833 4.010 . 0 0 "[ . 1 . 2]" 1
153 1 53 GLN HA 1 53 GLN HE21 . . 4.800 2.857 2.260 4.323 . 0 0 "[ . 1 . 2]" 1
154 1 5 LYS H 1 64 VAL H . . 4.650 4.850 4.583 5.087 0.437 18 0 "[ . 1 . 2]" 1
155 1 53 GLN H 1 54 ALA MB . . 4.660 4.479 4.322 4.632 . 0 0 "[ . 1 . 2]" 1
156 1 28 VAL HB 1 46 ALA H . . 5.500 4.868 2.630 6.565 1.065 2 5 "[ + *. - *1 . * 2]" 1
157 1 7 GLU H 1 61 LYS H . . 4.720 3.191 2.610 3.889 . 0 0 "[ . 1 . 2]" 1
158 1 3 LYS H 1 4 LEU H . . 4.730 4.245 3.728 4.477 . 0 0 "[ . 1 . 2]" 1
159 1 4 LEU QD 1 53 GLN H . . 4.770 5.096 4.731 5.483 0.713 19 4 "[ - . 1 ** . +2]" 1
160 1 53 GLN HA 1 53 GLN HE22 . . 4.800 3.555 2.993 4.334 . 0 0 "[ . 1 . 2]" 1
161 1 34 SER H 1 39 GLU H . . 4.800 3.534 2.921 4.255 . 0 0 "[ . 1 . 2]" 1
162 1 36 GLU QG 1 37 LYS H . . 4.810 4.129 3.049 4.952 0.142 3 0 "[ . 1 . 2]" 1
163 1 23 LYS H 1 24 LYS HA . . 5.470 5.272 4.922 5.583 0.113 9 0 "[ . 1 . 2]" 1
164 1 37 LYS HA 1 39 GLU H . . 4.870 4.521 4.013 5.265 0.395 14 0 "[ . 1 . 2]" 1
165 1 55 VAL H 1 56 GLU HA . . 5.210 5.163 4.923 5.420 0.210 19 0 "[ . 1 . 2]" 1
166 1 28 VAL HA 1 46 ALA H . . 4.950 4.571 3.736 5.872 0.922 5 2 "[ + - 1 . 2]" 1
167 1 46 ALA H 1 47 ASP H . . 4.960 4.570 4.300 4.666 . 0 0 "[ . 1 . 2]" 1
168 1 30 LYS H 1 31 VAL H . . 4.970 4.201 3.871 4.475 . 0 0 "[ . 1 . 2]" 1
169 1 1 MET HA 1 44 GLY H . . 4.990 4.499 2.412 5.721 0.731 2 5 "[ + -. * 1 ** 2]" 1
170 1 7 GLU H 1 63 GLU H . . 5.000 5.393 4.591 5.967 0.967 3 8 "[**+ . * 1 *.* -*]" 1
171 1 60 TYR QD 1 61 LYS H . . 5.040 3.953 3.400 4.668 . 0 0 "[ . 1 . 2]" 1
172 1 56 GLU H 1 60 TYR H . . 5.080 5.264 4.598 5.955 0.875 18 5 "[* .* 1 . -+*2]" 1
173 1 5 LYS H 1 65 LEU H . . 5.400 4.825 4.112 5.896 0.496 2 0 "[ . 1 . 2]" 1
174 1 59 GLY H 1 60 TYR QD . . 5.100 4.451 3.623 5.020 . 0 0 "[ . 1 . 2]" 1
175 1 6 VAL H 1 7 GLU H . . 5.360 4.325 3.843 4.634 . 0 0 "[ . 1 . 2]" 1
176 1 18 VAL HA 1 20 LYS H . . 5.180 4.568 4.393 4.866 . 0 0 "[ . 1 . 2]" 1
177 1 4 LEU QD 1 52 VAL QG . . 2.430 2.152 1.938 2.484 0.054 13 0 "[ . 1 . 2]" 1
178 1 33 VAL QG 1 40 ALA MB . . 2.790 2.060 1.810 2.401 . 0 0 "[ . 1 . 2]" 1
179 1 4 LEU QD 1 64 VAL QG . . 2.830 2.253 1.930 2.973 0.143 1 0 "[ . 1 . 2]" 1
180 1 4 LEU QD 1 62 ALA MB . . 3.160 2.283 1.835 3.252 0.092 16 0 "[ . 1 . 2]" 1
181 1 18 VAL MG1 1 33 VAL QG . . 3.720 2.584 1.909 4.490 0.770 3 1 "[ + . 1 . 2]" 1
182 1 28 VAL MG2 1 46 ALA MB . . 4.470 2.289 1.908 3.876 . 0 0 "[ . 1 . 2]" 1
183 1 55 VAL MG1 1 62 ALA MB . . 3.680 3.293 1.997 4.172 0.492 14 0 "[ . 1 . 2]" 1
184 1 6 VAL MG1 1 62 ALA MB . . 4.090 3.411 2.241 4.597 0.507 4 1 "[ +. 1 . 2]" 1
185 1 6 VAL MG2 1 62 ALA MB . . 4.090 2.843 2.155 3.972 . 0 0 "[ . 1 . 2]" 1
186 1 52 VAL HB 1 64 VAL QG . . 4.810 4.207 3.746 5.138 0.328 3 0 "[ . 1 . 2]" 1
187 1 33 VAL QG 1 40 ALA HA . . 4.430 3.025 2.386 3.482 . 0 0 "[ . 1 . 2]" 1
188 1 42 VAL QG 1 43 GLU QB . . 5.030 4.376 3.917 4.820 . 0 0 "[ . 1 . 2]" 1
189 1 17 ALA MB 1 60 TYR QE . . 5.500 3.490 2.200 5.377 . 0 0 "[ . 1 . 2]" 1
190 1 4 LEU QD 1 62 ALA HA . . 5.500 3.828 2.656 5.019 . 0 0 "[ . 1 . 2]" 1
191 1 4 LEU QD 1 6 VAL MG2 . . 4.350 2.527 1.906 3.664 . 0 0 "[ . 1 . 2]" 1
192 1 4 LEU QD 1 6 VAL MG1 . . 4.350 3.874 3.180 4.682 0.332 16 0 "[ . 1 . 2]" 1
193 1 15 VAL MG1 1 33 VAL QG . . 4.000 2.837 1.980 4.668 0.668 14 1 "[ . 1 +. 2]" 1
194 1 18 VAL MG2 1 33 VAL QG . . 3.720 3.203 2.003 4.292 0.572 4 1 "[ +. 1 . 2]" 1
195 1 4 LEU QD 1 46 ALA MB . . 5.150 5.494 4.920 6.416 1.266 11 6 "[* .* - *+ . *]" 1
196 1 25 VAL QG 1 46 ALA MB . . 4.330 3.078 1.987 4.517 0.187 15 0 "[ . 1 . 2]" 1
197 1 28 VAL MG1 1 46 ALA MB . . 4.470 3.054 2.078 3.974 . 0 0 "[ . 1 . 2]" 1
198 1 25 VAL QG 1 50 ALA MB . . 4.790 3.560 2.120 4.834 0.044 15 0 "[ . 1 . 2]" 1
199 1 46 ALA MB 1 51 LEU MD1 . . 4.200 2.425 1.882 3.812 . 0 0 "[ . 1 . 2]" 1
200 1 46 ALA MB 1 51 LEU MD2 . . 4.200 2.884 2.088 4.334 0.134 11 0 "[ . 1 . 2]" 1
201 1 15 VAL MG2 1 33 VAL QG . . 4.000 3.059 2.026 4.592 0.592 10 1 "[ . + . 2]" 1
202 1 2 LEU H 1 2 LEU QB . . 3.380 2.572 2.160 3.217 . 0 0 "[ . 1 . 2]" 1
203 1 2 LEU QB 1 2 LEU QD . . 2.690 2.005 1.910 2.099 . 0 0 "[ . 1 . 2]" 1
204 1 3 LYS H 1 3 LYS QB . . 3.060 2.790 2.305 3.172 0.112 18 0 "[ . 1 . 2]" 1
205 1 4 LEU QD 1 6 VAL QG . . 3.260 2.429 1.902 3.024 . 0 0 "[ . 1 . 2]" 1
206 1 4 LEU QD 1 22 LEU QD . . 3.110 2.811 2.132 3.289 0.179 2 0 "[ . 1 . 2]" 1
207 1 4 LEU QD 1 51 LEU QD . . 3.770 2.518 1.928 3.330 . 0 0 "[ . 1 . 2]" 1
208 1 5 LYS QB 1 6 VAL H . . 3.630 3.316 2.836 3.975 0.345 13 0 "[ . 1 . 2]" 1
209 1 6 VAL H 1 6 VAL QG . . 3.940 2.595 2.032 3.076 . 0 0 "[ . 1 . 2]" 1
210 1 6 VAL QG 1 7 GLU H . . 3.770 2.609 2.092 3.404 . 0 0 "[ . 1 . 2]" 1
211 1 6 VAL QG 1 18 VAL QG . . 3.220 2.425 1.814 3.427 0.207 3 0 "[ . 1 . 2]" 1
212 1 6 VAL QG 1 55 VAL QG . . 3.670 2.245 1.790 3.027 . 0 0 "[ . 1 . 2]" 1
213 1 6 VAL QG 1 60 TYR QB . . 4.950 2.548 2.072 3.528 . 0 0 "[ . 1 . 2]" 1
214 1 6 VAL QG 1 60 TYR QD . . 4.240 3.326 2.257 4.388 0.148 1 0 "[ . 1 . 2]" 1
215 1 6 VAL QG 1 61 LYS H . . 4.100 3.783 2.887 4.696 0.596 4 1 "[ +. 1 . 2]" 1
216 1 15 VAL H 1 15 VAL QG . . 3.970 2.004 1.825 2.331 . 0 0 "[ . 1 . 2]" 1
217 1 15 VAL QG 1 16 MET H . . 3.840 2.854 2.122 3.486 . 0 0 "[ . 1 . 2]" 1
218 1 15 VAL QG 1 33 VAL QG . . 3.450 2.316 1.962 3.246 . 0 0 "[ . 1 . 2]" 1
219 1 15 VAL QG 1 35 LEU H . . 5.090 4.375 3.022 5.376 0.286 6 0 "[ . 1 . 2]" 1
220 1 15 VAL QG 1 35 LEU QD . . 3.210 2.491 1.854 3.355 0.145 4 0 "[ . 1 . 2]" 1
221 1 17 ALA MB 1 18 VAL QG . . 5.030 3.256 2.868 3.880 . 0 0 "[ . 1 . 2]" 1
222 1 18 VAL QG 1 33 VAL H . . 5.440 5.651 4.800 6.654 1.214 3 4 "[ +*. 1 - . * 2]" 1
223 1 18 VAL QG 1 33 VAL QG . . 3.160 2.281 1.871 2.924 . 0 0 "[ . 1 . 2]" 1
224 1 18 VAL QG 1 55 VAL QG . . 3.300 2.336 1.950 2.880 . 0 0 "[ . 1 . 2]" 1
225 1 18 VAL QG 1 60 TYR QD . . 4.660 3.549 2.322 5.071 0.411 7 0 "[ . 1 . 2]" 1
226 1 18 VAL QG 1 62 ALA MB . . 4.680 4.895 4.451 5.469 0.789 14 3 "[ * . 1 +. - 2]" 1
227 1 19 THR H 1 22 LEU QD . . 4.760 4.369 3.575 4.821 0.061 7 0 "[ . 1 . 2]" 1
228 1 20 LYS H 1 20 LYS QG . . 4.020 3.499 2.178 4.088 0.068 18 0 "[ . 1 . 2]" 1
229 1 20 LYS H 1 22 LEU QD . . 5.310 5.275 4.697 5.711 0.401 11 0 "[ . 1 . 2]" 1
230 1 22 LEU H 1 22 LEU QD . . 3.610 2.879 2.263 3.606 . 0 0 "[ . 1 . 2]" 1
231 1 22 LEU HA 1 22 LEU QD . . 3.430 2.261 2.036 3.234 . 0 0 "[ . 1 . 2]" 1
232 1 22 LEU QD 1 23 LYS H . . 4.940 4.102 3.044 4.421 . 0 0 "[ . 1 . 2]" 1
233 1 22 LEU QD 1 51 LEU QD . . 3.480 2.361 1.830 3.071 . 0 0 "[ . 1 . 2]" 1
234 1 22 LEU QD 1 54 ALA MB . . 3.300 2.807 1.953 3.710 0.410 12 0 "[ . 1 . 2]" 1
235 1 22 LEU QD 1 55 VAL H . . 3.960 3.991 3.157 4.674 0.714 14 4 "[ . 1 -*+. *]" 1
236 1 25 VAL QG 1 28 VAL QG . . 3.150 2.575 1.976 4.219 1.069 17 2 "[- . 1 . + 2]" 1
237 1 27 GLY QA 1 28 VAL H . . 3.130 2.719 2.218 3.028 . 0 0 "[ . 1 . 2]" 1
238 1 28 VAL H 1 28 VAL QG . . 3.110 2.318 1.833 2.825 . 0 0 "[ . 1 . 2]" 1
239 1 28 VAL QG 1 44 GLY QA . . 4.850 2.426 1.940 4.054 . 0 0 "[ . 1 . 2]" 1
240 1 28 VAL QG 1 45 THR H . . 3.980 3.354 2.051 4.501 0.521 4 1 "[ +. 1 . 2]" 1
241 1 28 VAL QG 1 46 ALA H . . 3.580 2.681 1.922 3.430 . 0 0 "[ . 1 . 2]" 1
242 1 28 VAL QG 1 46 ALA MB . . 3.330 2.078 1.904 2.732 . 0 0 "[ . 1 . 2]" 1
243 1 34 SER H 1 37 LYS QB . . 4.950 4.692 4.275 5.681 0.731 2 1 "[ + . 1 . 2]" 1
244 1 34 SER H 1 38 GLY QA . . 4.570 4.861 4.266 5.491 0.921 17 6 "[ ** . * -1 . +* 2]" 1
245 1 35 LEU H 1 35 LEU QD . . 4.110 3.072 2.025 3.814 . 0 0 "[ . 1 . 2]" 1
246 1 35 LEU HA 1 35 LEU QD . . 4.050 2.545 2.114 3.493 . 0 0 "[ . 1 . 2]" 1
247 1 35 LEU QD 1 36 GLU H . . 4.080 3.636 2.361 4.257 0.177 19 0 "[ . 1 . 2]" 1
248 1 37 LYS QB 1 39 GLU H . . 4.050 2.888 2.243 3.873 . 0 0 "[ . 1 . 2]" 1
249 1 42 VAL QG 1 51 LEU QD . . 4.400 2.005 1.813 3.550 . 0 0 "[ . 1 . 2]" 1
250 1 44 GLY QA 1 45 THR MG . . 4.710 3.557 3.322 3.951 . 0 0 "[ . 1 . 2]" 1
251 1 46 ALA H 1 51 LEU QD . . 5.440 4.389 3.630 4.938 . 0 0 "[ . 1 . 2]" 1
252 1 46 ALA MB 1 51 LEU QD . . 3.490 2.141 1.857 2.812 . 0 0 "[ . 1 . 2]" 1
253 1 50 ALA H 1 51 LEU QD . . 4.300 4.312 3.382 4.967 0.667 19 5 "[ * * 1 * - +2]" 1
254 1 50 ALA MB 1 51 LEU QD . . 4.800 2.976 2.356 3.887 . 0 0 "[ . 1 . 2]" 1
255 1 51 LEU H 1 51 LEU QD . . 3.520 2.663 1.948 3.216 . 0 0 "[ . 1 . 2]" 1
256 1 51 LEU HA 1 51 LEU QD . . 4.220 2.334 2.052 2.850 . 0 0 "[ . 1 . 2]" 1
257 1 51 LEU QB 1 52 VAL H . . 4.030 2.498 2.259 2.744 . 0 0 "[ . 1 . 2]" 1
258 1 52 VAL HB 1 53 GLN QE . . 4.340 4.636 2.618 7.088 2.748 8 9 "[* ** + 1-** ** 2]" 1
259 1 52 VAL QG 1 53 GLN QE . . 5.030 3.286 2.167 5.226 0.196 8 0 "[ . 1 . 2]" 1
260 1 53 GLN H 1 53 GLN QG . . 4.560 3.454 2.349 4.129 . 0 0 "[ . 1 . 2]" 1
261 1 53 GLN HA 1 53 GLN QG . . 3.480 2.625 2.234 3.059 . 0 0 "[ . 1 . 2]" 1
262 1 53 GLN HA 1 53 GLN QE . . 4.200 2.713 2.206 3.856 . 0 0 "[ . 1 . 2]" 1
263 1 55 VAL H 1 55 VAL QG . . 3.200 2.136 1.943 2.530 . 0 0 "[ . 1 . 2]" 1
264 1 55 VAL QG 1 56 GLU H . . 3.940 2.768 2.363 3.416 . 0 0 "[ . 1 . 2]" 1
265 1 55 VAL QG 1 60 TYR H . . 4.810 4.349 3.197 5.230 0.420 18 0 "[ . 1 . 2]" 1
266 1 55 VAL QG 1 62 ALA HA . . 5.410 3.768 2.788 4.192 . 0 0 "[ . 1 . 2]" 1
267 1 55 VAL QG 1 62 ALA MB . . 2.740 1.987 1.839 2.195 . 0 0 "[ . 1 . 2]" 1
268 1 58 GLU H 1 58 GLU QB . . 3.310 2.377 2.044 2.860 . 0 0 "[ . 1 . 2]" 1
269 1 58 GLU QB 1 60 TYR QE . . 4.820 2.873 2.195 4.683 . 0 0 "[ . 1 . 2]" 1
270 1 60 TYR QB 1 61 LYS H . . 3.630 2.547 2.204 3.074 . 0 0 "[ . 1 . 2]" 1
271 1 64 VAL H 1 64 VAL QG . . 2.840 2.098 1.850 2.434 . 0 0 "[ . 1 . 2]" 1
272 1 64 VAL QG 1 65 LEU H . . 3.260 2.820 1.976 3.420 0.160 20 0 "[ . 1 . 2]" 1
273 1 65 LEU HA 1 65 LEU QD . . 3.310 2.305 1.920 3.422 0.112 8 0 "[ . 1 . 2]" 1
274 1 65 LEU QD 1 66 ALA H . . 2.750 2.749 1.636 3.976 1.226 16 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 46
_Distance_constraint_stats_list.Viol_count 897
_Distance_constraint_stats_list.Viol_total 3618.377
_Distance_constraint_stats_list.Viol_max 0.370
_Distance_constraint_stats_list.Viol_rms 0.0943
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1967
_Distance_constraint_stats_list.Viol_average_violations_only 0.2017
_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 LEU 18.771 0.356 15 0 "[ . 1 . 2]"
1 4 LEU 13.162 0.334 15 0 "[ . 1 . 2]"
1 5 LYS 13.863 0.350 8 0 "[ . 1 . 2]"
1 6 VAL 5.648 0.341 9 0 "[ . 1 . 2]"
1 7 GLU 15.501 0.344 16 0 "[ . 1 . 2]"
1 14 CYS 6.333 0.361 7 0 "[ . 1 . 2]"
1 15 VAL 9.722 0.356 9 0 "[ . 1 . 2]"
1 16 MET 8.460 0.355 11 0 "[ . 1 . 2]"
1 17 ALA 6.407 0.364 6 0 "[ . 1 . 2]"
1 18 VAL 12.418 0.361 7 0 "[ . 1 . 2]"
1 19 THR 9.722 0.356 9 0 "[ . 1 . 2]"
1 20 LYS 8.460 0.355 11 0 "[ . 1 . 2]"
1 21 ALA 6.407 0.364 6 0 "[ . 1 . 2]"
1 22 LEU 6.085 0.354 15 0 "[ . 1 . 2]"
1 30 LYS 10.500 0.359 11 0 "[ . 1 . 2]"
1 32 GLU 14.394 0.340 5 0 "[ . 1 . 2]"
1 34 SER 8.663 0.353 16 0 "[ . 1 . 2]"
1 38 GLY 5.648 0.341 9 0 "[ . 1 . 2]"
1 39 GLU 8.663 0.353 16 0 "[ . 1 . 2]"
1 40 ALA 13.162 0.334 15 0 "[ . 1 . 2]"
1 41 LEU 14.394 0.340 5 0 "[ . 1 . 2]"
1 42 VAL 18.771 0.356 15 0 "[ . 1 . 2]"
1 43 GLU 10.500 0.359 11 0 "[ . 1 . 2]"
1 48 PRO 8.837 0.370 10 0 "[ . 1 . 2]"
1 49 LYS 7.549 0.362 4 0 "[ . 1 . 2]"
1 50 ALA 8.105 0.338 6 0 "[ . 1 . 2]"
1 51 LEU 11.641 0.370 19 0 "[ . 1 . 2]"
1 52 VAL 16.113 0.370 10 0 "[ . 1 . 2]"
1 53 GLN 7.549 0.362 4 0 "[ . 1 . 2]"
1 54 ALA 8.105 0.338 6 0 "[ . 1 . 2]"
1 55 VAL 11.641 0.370 19 0 "[ . 1 . 2]"
1 56 GLU 7.276 0.321 11 0 "[ . 1 . 2]"
1 61 LYS 15.501 0.344 16 0 "[ . 1 . 2]"
1 63 GLU 13.863 0.350 8 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 LEU H 1 42 VAL O . . 1.800 2.007 1.818 2.074 0.274 20 0 "[ . 1 . 2]" 2
2 1 2 LEU N 1 42 VAL O . . 2.700 2.947 2.793 3.056 0.356 15 0 "[ . 1 . 2]" 2
3 1 4 LEU H 1 40 ALA O . . 1.800 1.947 1.814 2.063 0.263 11 0 "[ . 1 . 2]" 2
4 1 4 LEU N 1 40 ALA O . . 2.700 2.908 2.793 3.034 0.334 15 0 "[ . 1 . 2]" 2
5 1 5 LYS H 1 63 GLU O . . 1.800 1.877 1.759 2.034 0.234 18 0 "[ . 1 . 2]" 2
6 1 5 LYS N 1 63 GLU O . . 2.700 2.861 2.738 3.014 0.314 18 0 "[ . 1 . 2]" 2
7 1 6 VAL H 1 38 GLY O . . 1.800 1.899 1.747 2.064 0.264 8 0 "[ . 1 . 2]" 2
8 1 6 VAL N 1 38 GLY O . . 2.700 2.881 2.745 3.041 0.341 9 0 "[ . 1 . 2]" 2
9 1 7 GLU H 1 61 LYS O . . 1.800 1.940 1.773 2.074 0.274 6 0 "[ . 1 . 2]" 2
10 1 7 GLU N 1 61 LYS O . . 2.700 2.887 2.743 3.043 0.343 6 0 "[ . 1 . 2]" 2
11 1 32 GLU H 1 41 LEU O . . 1.800 2.005 1.879 2.065 0.265 6 0 "[ . 1 . 2]" 2
12 1 32 GLU N 1 41 LEU O . . 2.700 2.971 2.870 3.040 0.340 5 0 "[ . 1 . 2]" 2
13 1 34 SER H 1 39 GLU O . . 1.800 1.978 1.817 2.069 0.269 18 0 "[ . 1 . 2]" 2
14 1 34 SER N 1 39 GLU O . . 2.700 2.955 2.824 3.053 0.353 16 0 "[ . 1 . 2]" 2
15 1 4 LEU O 1 40 ALA H . . 1.800 1.940 1.744 2.068 0.268 2 0 "[ . 1 . 2]" 2
16 1 4 LEU O 1 40 ALA N . . 2.700 2.859 2.720 3.011 0.311 18 0 "[ . 1 . 2]" 2
17 1 32 GLU O 1 41 LEU H . . 1.800 1.894 1.765 2.046 0.246 13 0 "[ . 1 . 2]" 2
18 1 32 GLU O 1 41 LEU N . . 2.700 2.847 2.766 2.990 0.290 16 0 "[ . 1 . 2]" 2
19 1 2 LEU O 1 42 VAL H . . 1.800 1.999 1.890 2.061 0.261 17 0 "[ . 1 . 2]" 2
20 1 2 LEU O 1 42 VAL N . . 2.700 2.986 2.856 3.052 0.352 19 0 "[ . 1 . 2]" 2
21 1 30 LYS O 1 43 GLU H . . 1.800 2.017 1.838 2.066 0.266 15 0 "[ . 1 . 2]" 2
22 1 30 LYS O 1 43 GLU N . . 2.700 3.008 2.847 3.059 0.359 11 0 "[ . 1 . 2]" 2
23 1 7 GLU O 1 61 LYS H . . 1.800 2.000 1.860 2.075 0.275 15 0 "[ . 1 . 2]" 2
24 1 7 GLU O 1 61 LYS N . . 2.700 2.946 2.813 3.044 0.344 16 0 "[ . 1 . 2]" 2
25 1 5 LYS O 1 63 GLU H . . 1.800 2.009 1.834 2.069 0.269 1 0 "[ . 1 . 2]" 2
26 1 5 LYS O 1 63 GLU N . . 2.700 2.942 2.817 3.050 0.350 8 0 "[ . 1 . 2]" 2
27 1 14 CYS O 1 18 VAL H . . 1.800 1.910 1.783 2.062 0.262 7 0 "[ . 1 . 2]" 2
28 1 14 CYS O 1 18 VAL N . . 2.700 2.906 2.783 3.061 0.361 7 0 "[ . 1 . 2]" 2
29 1 15 VAL O 1 19 THR H . . 1.800 1.998 1.849 2.063 0.263 4 0 "[ . 1 . 2]" 2
30 1 15 VAL O 1 19 THR N . . 2.700 2.988 2.861 3.056 0.356 9 0 "[ . 1 . 2]" 2
31 1 16 MET O 1 20 LYS H . . 1.800 1.976 1.874 2.065 0.265 13 0 "[ . 1 . 2]" 2
32 1 16 MET O 1 20 LYS N . . 2.700 2.947 2.836 3.055 0.355 11 0 "[ . 1 . 2]" 2
33 1 17 ALA O 1 21 ALA H . . 1.800 1.923 1.777 2.057 0.257 5 0 "[ . 1 . 2]" 2
34 1 17 ALA O 1 21 ALA N . . 2.700 2.896 2.778 3.064 0.364 6 0 "[ . 1 . 2]" 2
35 1 18 VAL O 1 22 LEU H . . 1.800 1.902 1.754 2.044 0.244 15 0 "[ . 1 . 2]" 2
36 1 18 VAL O 1 22 LEU N . . 2.700 2.898 2.752 3.054 0.354 15 0 "[ . 1 . 2]" 2
37 1 48 PRO O 1 52 VAL H . . 1.800 1.966 1.743 2.058 0.258 16 0 "[ . 1 . 2]" 2
38 1 48 PRO O 1 52 VAL N . . 2.700 2.973 2.754 3.070 0.370 10 0 "[ . 1 . 2]" 2
39 1 49 LYS O 1 53 GLN H . . 1.800 1.942 1.754 2.069 0.269 11 0 "[ . 1 . 2]" 2
40 1 49 LYS O 1 53 GLN N . . 2.700 2.933 2.752 3.062 0.362 4 0 "[ . 1 . 2]" 2
41 1 50 ALA O 1 54 ALA H . . 1.800 1.988 1.843 2.070 0.270 18 0 "[ . 1 . 2]" 2
42 1 50 ALA O 1 54 ALA N . . 2.700 2.918 2.805 3.038 0.338 6 0 "[ . 1 . 2]" 2
43 1 51 LEU O 1 55 VAL H . . 1.800 2.068 2.044 2.081 0.281 15 0 "[ . 1 . 2]" 2
44 1 51 LEU O 1 55 VAL N . . 2.700 3.014 2.877 3.070 0.370 19 0 "[ . 1 . 2]" 2
45 1 52 VAL O 1 56 GLU H . . 1.800 1.956 1.843 2.066 0.266 9 0 "[ . 1 . 2]" 2
46 1 52 VAL O 1 56 GLU N . . 2.700 2.908 2.809 3.021 0.321 11 0 "[ . 1 . 2]" 2
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