NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641259 |
6ofa   |
30597 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ofa
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 306
_Distance_constraint_stats_list.Viol_count 6057
_Distance_constraint_stats_list.Viol_total 86238.828
_Distance_constraint_stats_list.Viol_max 1.471
_Distance_constraint_stats_list.Viol_rms 0.2048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1127
_Distance_constraint_stats_list.Viol_average_violations_only 0.2848
_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 SER 56.526 1.199 4 19 "[* +.** 1 * . * -* *. * *** . ** 4 ** . * *]"
1 3 PRO 64.475 0.486 47 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 4 GLN 34.890 1.471 14 7 "[ *.* *1* +.- * . 3 . 4 . 5]"
1 5 GLN 79.100 1.471 14 23 "[* *.** *1** +.** -* *. * *** . ** 4 ** . * *]"
1 6 ALA 86.272 0.951 44 49 "[*************-******** ********************+******]"
1 7 LYS 14.282 0.627 20 2 "[ . 1 .- + . 3 . 4 . 5]"
1 8 TYR 51.127 0.830 13 1 "[ . 1 + . 2 . 3 . 4 . 5]"
1 9 CYS 85.155 0.814 43 50 [*************************************-****+*******]
1 10 TYR 72.913 0.724 43 50 [************-*****************************+*******]
1 11 GLU 93.065 0.935 27 39 "[****** - ** **** ****** .*+*** ***. **** **** ****]"
1 12 GLN 204.841 1.408 5 50 [****+*********************************-***********]
1 13 CYS 116.480 1.056 40 41 "[********** ***********-* ***3** **** +****** **5]"
1 14 ASN 64.899 1.056 40 11 "[ * * - 1 * . * 2 **. * 3* . * + . 5]"
1 15 VAL 99.132 1.408 5 49 "[**-*+******************************************* *]"
1 16 ASN 21.737 0.567 44 4 "[ .- 1 . 2 . 3 * . 4 +. * 5]"
1 17 LYS 55.255 1.014 18 50 [***********-*****+********************************]
1 18 VAL 148.058 0.836 25 50 [************************+**********************-**]
1 19 PRO 70.602 0.836 25 19 "[*** .* * 1 * * * + * 3 ** . *4 **** -*5]"
1 20 PHE 37.031 0.421 24 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 21 ASP 21.954 0.264 41 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 22 GLN 40.124 1.378 22 19 "[ *-****1 ***. 2*+ *. * *3 * . **4 * * 5]"
1 23 CYS 155.990 1.041 13 48 "[************+*-********** ************ ***********]"
1 24 TYR 64.072 0.576 38 14 "[** *. -* *.* 2 * . *3 *** + 4 . * 5]"
1 25 GLN 86.917 1.378 22 42 "[********** ***** * **+*********** .***-4* * ******]"
1 26 MET 186.730 0.765 20 50 [**************-****+******************************]
1 27 CYS 59.308 0.814 43 25 "[* .* -* ** * ****** . * *** *** 4 +*. * **]"
1 28 SER 44.745 0.571 30 12 "[ . 1* . ** * *.* * + - . 4* ** 5]"
1 29 PRO 102.572 0.778 25 50 [************************+*******-*****************]
1 30 LEU 112.745 0.930 39 50 [*************************************-+***********]
1 31 GLU 137.924 0.951 44 50 [**********-********************************+******]
1 32 ARG 35.556 0.969 49 49 "[************************** *********-***********+*]"
1 33 SER 0.420 0.420 46 0 "[ . 1 . 2 . 3 . 4 . 5]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 PRO HA 1 3 PRO HD2 . 3.336 4.340 3.942 3.919 4.097 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
2 1 3 PRO HA 1 3 PRO HB3 . 2.387 2.858 2.300 2.277 2.325 0.110 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
3 1 3 PRO HB3 1 3 PRO HD3 . 3.374 4.404 4.011 3.097 4.088 0.277 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
4 1 3 PRO HB2 1 3 PRO HD2 . 3.083 3.926 3.015 2.873 4.017 0.210 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
5 1 19 PRO HA 1 19 PRO HB3 . 2.597 2.653 2.289 2.280 2.306 0.317 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
6 1 19 PRO HA 1 19 PRO QD . 3.226 4.158 3.432 3.384 3.464 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
7 1 19 PRO HA 1 19 PRO HB2 2.430 2.245 3.168 2.946 2.721 2.973 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
8 1 19 PRO HB3 1 19 PRO QD 3.115 2.592 3.841 3.519 2.974 3.538 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
9 1 29 PRO QB 1 29 PRO QD . 3.292 3.625 2.708 2.686 2.733 0.606 44 50 [************************************-******+******] 1
10 1 6 ALA HA 1 6 ALA MB . 2.241 2.647 2.129 2.120 2.134 0.121 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
11 1 6 ALA MB 1 10 TYR QE . 2.568 3.125 2.750 2.584 2.977 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
12 1 6 ALA MB 1 10 TYR QD . 2.758 3.414 3.033 2.893 3.229 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
13 1 7 LYS HA 1 7 LYS HB2 . 2.522 3.056 2.501 2.430 3.027 0.092 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
14 1 7 LYS HA 1 7 LYS HB3 . 2.710 3.339 3.016 2.495 3.032 0.215 20 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
15 1 7 LYS HA 1 7 LYS QG . 3.062 3.765 2.942 2.511 3.039 0.551 16 1 "[ . 1 .+ 2 . 3 . 4 . 5]" 1
16 1 7 LYS HE3 1 7 LYS QG 3.012 . 4.146 2.773 2.386 3.342 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
17 1 13 CYS HA 1 13 CYS QB . 2.649 3.177 2.254 2.196 2.470 0.453 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
18 1 8 TYR HA 1 8 TYR QD . 2.392 2.866 2.791 2.624 2.917 0.051 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
19 1 8 TYR HA 1 8 TYR HB3 . 2.444 2.941 3.027 3.021 3.035 0.094 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
20 1 8 TYR HA 1 8 TYR HB2 . 2.479 2.993 2.491 2.457 2.535 0.022 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
21 1 8 TYR QE 1 12 GLN QG . 3.004 3.667 2.916 2.808 3.393 0.196 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
22 1 8 TYR QE 1 12 GLN QB . 3.242 4.185 3.943 3.196 4.631 0.446 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
23 1 10 TYR HA 1 10 TYR QD . 2.346 2.799 2.728 2.536 2.887 0.088 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
24 1 8 TYR HB2 1 8 TYR QD . 2.332 2.777 2.454 2.390 2.516 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
25 1 8 TYR HB3 1 8 TYR QD . 2.362 2.820 2.341 2.306 2.384 0.056 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
26 1 8 TYR QD 1 9 CYS HA . 3.231 4.167 3.453 3.181 3.696 0.050 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
27 1 10 TYR HA 1 10 TYR HB2 . 2.783 3.452 3.021 3.009 3.030 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
28 1 10 TYR HA 1 10 TYR HB3 . 2.558 3.111 2.574 2.527 2.611 0.031 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
29 1 10 TYR HB3 1 10 TYR QD . 2.329 2.773 2.452 2.391 2.514 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
30 1 10 TYR HB2 1 10 TYR QD . 2.310 2.746 2.350 2.326 2.407 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
31 1 10 TYR HB2 1 10 TYR QE . 3.384 4.421 4.395 4.384 4.413 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
32 1 10 TYR HB3 1 10 TYR QE . 3.426 4.491 4.412 4.393 4.431 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
33 1 6 ALA HA 1 10 TYR QD . 3.277 4.243 3.834 3.509 4.152 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
34 1 10 TYR QD 1 27 CYS HB3 . 3.517 4.158 3.707 3.250 4.453 0.295 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
35 1 10 TYR QE 1 27 CYS HB2 2.892 2.882 3.938 3.166 2.973 4.055 0.117 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
36 1 10 TYR QE 1 24 TYR HB2 . 3.422 4.486 3.513 3.015 4.156 0.407 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
37 1 10 TYR QE 1 27 CYS HB3 . 3.090 3.606 3.136 2.693 3.414 0.397 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
38 1 11 GLU HA 1 11 GLU QB . 2.275 2.696 2.373 2.170 2.544 0.105 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
39 1 20 PHE HB3 1 20 PHE QD . 2.321 2.762 2.373 2.338 2.420 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
40 1 20 PHE HB2 1 20 PHE QD . 2.354 2.808 2.402 2.349 2.456 0.005 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
41 1 20 PHE HA 1 20 PHE QD . 2.533 3.072 2.852 2.742 3.000 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
42 1 20 PHE QD 1 21 ASP HA . 2.869 3.585 3.229 3.068 3.405 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
43 1 20 PHE HA 1 20 PHE HB2 . 2.455 2.958 2.495 2.453 2.539 0.002 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
44 1 20 PHE HA 1 20 PHE HB3 . 2.590 3.158 3.026 3.019 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
45 1 21 ASP HA 1 21 ASP HB2 . 2.138 2.501 2.467 2.389 2.539 0.038 46 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
46 1 22 GLN HA 1 22 GLN QG . 2.794 3.331 2.725 2.408 3.030 0.386 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
47 1 24 TYR HB2 1 24 TYR QD . 2.328 2.771 2.397 2.308 2.547 0.020 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
48 1 24 TYR HB3 1 24 TYR QD . 2.318 2.759 2.389 2.286 2.486 0.032 28 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
49 1 24 TYR HA 1 24 TYR HB2 . 2.502 3.027 2.527 2.441 2.637 0.061 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
50 1 24 TYR HA 1 24 TYR HB3 . 2.860 3.573 3.031 3.000 3.040 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
51 1 24 TYR HA 1 24 TYR QD . 2.565 3.120 2.903 2.572 3.065 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
52 1 24 TYR QD 1 25 GLN HA . 2.930 3.682 3.314 3.046 3.946 0.264 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
53 1 10 TYR QE 1 24 TYR HA . 2.540 3.083 2.570 2.172 2.906 0.368 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
54 1 24 TYR QD 1 28 SER HB2 . 3.363 4.386 4.129 3.123 4.828 0.442 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
55 1 24 TYR QD 1 28 SER HB3 . 3.145 4.026 3.545 3.062 4.386 0.360 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
56 1 24 TYR QE 1 28 SER HB2 . 3.140 4.017 3.711 3.303 4.155 0.138 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
57 1 24 TYR QE 1 28 SER HB3 . 3.082 3.924 3.417 3.010 3.894 0.072 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
58 1 24 TYR HB3 1 24 TYR QE . 3.377 4.408 4.407 4.375 4.435 0.027 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
59 1 24 TYR HB2 1 24 TYR QE . 3.502 4.621 4.408 4.381 4.451 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
60 1 25 GLN HA 1 25 GLN QG . 3.262 3.773 2.792 2.405 3.343 0.857 43 20 "[** **** 1 * *. -* *** * *** . * 4 + . * 5]" 1
61 1 26 MET HA 1 26 MET QB . 2.478 2.991 2.304 2.269 2.384 0.209 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
62 1 26 MET QB 1 26 MET ME . 2.642 3.236 1.971 1.940 2.002 0.702 18 50 [*****************+**********************-*********] 1
63 1 28 SER HA 1 28 SER HB3 . 2.302 2.734 2.497 2.295 3.025 0.291 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
64 1 28 SER HA 1 28 SER HB2 . 2.226 2.625 2.609 2.366 3.017 0.392 33 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
65 1 29 PRO HA 1 29 PRO QG . 3.042 3.460 2.837 2.760 2.906 0.282 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
66 1 30 LEU HA 1 30 LEU HG . 2.826 3.519 2.739 2.578 3.670 0.248 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
67 1 31 GLU HA 1 31 GLU QG . 2.970 3.337 2.460 2.333 3.035 0.637 17 34 "[ * **** **-* ***+**2***** *** * * * 4*** * ****]" 1
68 1 31 GLU HA 1 31 GLU QB . 2.538 3.069 2.405 2.343 2.487 0.195 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
69 1 15 VAL HA 1 15 VAL HB . 2.598 3.171 3.022 3.016 3.028 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
70 1 15 VAL HA 1 15 VAL QG . 2.364 2.677 2.134 2.125 2.144 0.239 46 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
71 1 17 LYS HA 1 17 LYS QD . 3.359 4.200 3.865 2.345 4.254 1.014 18 2 "[ . 1 . + - . 3 . 4 . 5]" 1
72 1 17 LYS HA 1 17 LYS HB2 . 2.280 2.702 2.541 2.406 2.955 0.253 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
73 1 17 LYS HA 1 17 LYS HB3 . 2.608 3.184 2.774 2.293 3.030 0.315 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
74 1 17 LYS HB2 1 17 LYS QD . 2.632 2.925 2.560 2.199 3.338 0.433 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
75 1 18 VAL HA 1 18 VAL HB . 2.762 3.421 2.297 2.236 2.356 0.526 18 6 "[ - * 1 * . + 2 . * 3* . 4 . 5]" 1
76 1 18 VAL HA 1 18 VAL QG . 2.365 2.768 2.533 2.439 2.629 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
77 1 18 VAL MG1 1 18 VAL MG2 . 2.286 2.711 2.101 2.069 2.114 0.217 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
78 1 3 PRO HD2 1 3 PRO HG2 . 2.790 3.462 2.357 2.304 2.370 0.486 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
79 1 2 SER HA 1 3 PRO HD3 . 2.636 3.228 2.656 2.432 3.237 0.204 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
80 1 2 SER HA 1 3 PRO HD2 . 2.794 3.470 2.556 2.319 2.774 0.475 34 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
81 1 18 VAL HA 1 19 PRO QD . 2.275 2.457 1.884 1.825 2.034 0.450 7 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
82 1 8 TYR HA 1 11 GLU QB . 2.811 3.053 2.659 2.322 3.883 0.830 13 1 "[ . 1 + . 2 . 3 . 4 . 5]" 1
83 1 5 GLN HA 1 8 TYR HB2 . 2.874 3.594 3.172 2.758 3.509 0.116 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
84 1 20 PHE HA 1 23 CYS QB . 2.716 3.170 2.472 2.295 2.600 0.421 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
85 1 21 ASP HA 1 24 TYR HB3 . 2.675 3.286 2.903 2.645 3.168 0.030 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
86 1 13 CYS QB 1 23 CYS QB . 3.431 3.890 2.792 2.390 3.198 1.041 13 41 "[*********- +************ ***3** **** ******* **5]" 1
87 1 18 VAL HB 1 19 PRO QD . 3.108 3.965 2.726 2.272 3.630 0.836 25 19 "[*** .* * 1 * * * + * 3 ** . *4 **** -*5]" 1
88 1 9 CYS QB 1 27 CYS HB3 2.848 . 3.862 2.720 2.293 4.676 0.814 43 2 "[ . 1 . 2 . 3- . 4 + . 5]" 1
89 1 6 ALA MB 1 9 CYS QB . 3.328 4.326 3.800 3.543 4.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
90 1 6 ALA HA 1 30 LEU QD . 2.566 3.123 2.400 2.045 2.698 0.521 37 1 "[ . 1 . 2 . 3 . + 4 . 5]" 1
91 1 6 ALA HA 1 9 CYS QB . 2.634 3.224 2.676 2.481 3.010 0.153 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
92 1 9 CYS QB 1 30 LEU QD . 2.822 3.098 2.479 2.256 2.852 0.566 16 8 "[ .* 1 * .+ 2* * 3* . *- 4 . 5]" 1
93 1 3 PRO HA 1 6 ALA MB . 2.868 3.585 2.785 2.495 3.104 0.373 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
94 1 6 ALA MB 1 31 GLU QG . 2.970 3.289 2.550 2.263 3.109 0.707 47 13 "[ ** * 1 * -. * 2 *. 3 . * *4 * * + *5]" 1
95 1 11 GLU HA 1 11 GLU QG . 2.929 3.680 2.662 2.369 3.353 0.560 32 11 "[ ** - 1 *. *2* * . * 3 + . * * . 5]" 1
96 1 3 PRO HB2 1 3 PRO HG2 . 2.043 2.369 2.332 2.280 2.355 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
97 1 6 ALA MB 1 31 GLU HA . 2.747 3.397 3.111 2.621 3.953 0.556 39 1 "[ . 1 . 2 . 3 . +4 . 5]" 1
98 1 13 CYS HA 1 16 ASN QB . 3.116 3.979 3.454 3.224 3.807 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
99 1 10 TYR HA 1 13 CYS QB . 3.071 3.638 3.256 2.661 3.488 0.410 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
100 1 10 TYR HA 1 10 TYR QE . 3.387 4.426 4.484 4.427 4.567 0.141 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
101 1 14 ASN QB 1 18 VAL QG . 3.425 4.489 3.650 3.058 4.788 0.367 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
102 1 14 ASN HA 1 17 LYS HA . 3.140 4.019 3.827 3.432 4.287 0.268 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
103 1 16 ASN QB 1 18 VAL QG . 2.629 3.040 3.043 2.827 3.278 0.238 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
104 1 18 VAL QG 1 23 CYS QB 2.917 . 3.343 2.276 2.054 3.486 0.143 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
105 1 18 VAL QG 1 23 CYS HA 2.465 . 3.225 2.583 2.366 2.912 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
106 1 18 VAL QG 1 26 MET ME . 2.753 3.333 2.755 2.391 3.168 0.362 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
107 1 18 VAL QG 1 19 PRO HB2 2.993 . 4.113 4.249 3.799 4.584 0.471 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
108 1 21 ASP HA 1 24 TYR QD . 3.435 4.545 4.523 4.121 4.750 0.205 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
109 1 22 GLN HA 1 25 GLN QG . 3.410 4.465 3.153 2.032 4.741 1.378 22 19 "[ *-****1 ***. 2*+ *. * *3 * . **4 * * 5]" 1
110 1 18 VAL QG 1 22 GLN QG 3.289 . 4.225 2.769 2.444 3.191 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
111 1 7 LYS HA 1 10 TYR QD . 2.733 3.405 3.096 2.765 3.494 0.089 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
112 1 30 LEU QD 1 31 GLU QB . 3.147 3.645 3.380 3.050 3.772 0.127 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
113 1 12 GLN HA 1 12 GLN QB . 2.590 3.158 2.374 2.166 2.431 0.424 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
114 1 3 PRO HD3 1 3 PRO HG2 . 2.949 3.712 2.739 2.706 3.007 0.243 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
115 1 8 TYR HA 1 9 CYS H . 3.197 4.207 3.530 3.500 3.552 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
116 1 20 PHE H 1 20 PHE HA . 2.723 3.437 2.781 2.753 2.809 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
117 1 20 PHE H 1 20 PHE HB2 . 2.565 3.192 2.472 2.347 2.562 0.218 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
118 1 20 PHE H 1 20 PHE HB3 . 2.703 3.406 2.681 2.611 2.739 0.092 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
119 1 20 PHE HB3 1 21 ASP H . 2.762 3.498 2.633 2.556 2.738 0.206 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
120 1 20 PHE HB2 1 21 ASP H . 3.124 4.085 3.877 3.815 3.939 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
121 1 21 ASP H 1 21 ASP HB3 . 2.722 3.435 2.603 2.458 2.725 0.264 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
122 1 21 ASP H 1 21 ASP HB2 . 2.743 3.468 3.610 3.584 3.627 0.159 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
123 1 20 PHE HA 1 21 ASP H . 3.328 4.430 3.548 3.533 3.569 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
124 1 21 ASP H 1 21 ASP HA . 2.624 3.283 2.803 2.782 2.828 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
125 1 20 PHE H 1 21 ASP H . 2.756 3.490 2.833 2.746 2.935 0.010 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
126 1 21 ASP H 1 22 GLN H . 2.670 3.353 2.734 2.641 2.872 0.029 26 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
127 1 19 PRO HB2 1 22 GLN H 2.839 . 3.846 2.539 2.348 3.042 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
128 1 19 PRO HB2 1 20 PHE H . 3.195 4.423 3.405 2.983 3.629 0.212 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
129 1 19 PRO HB2 1 21 ASP H 3.045 . 4.204 3.064 2.858 3.347 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
130 1 22 GLN H 1 22 GLN QG . 3.394 4.545 3.988 3.948 4.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
131 1 22 GLN H 1 22 GLN HA . 2.733 3.453 2.833 2.800 2.861 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
132 1 21 ASP HB3 1 22 GLN H . 3.153 4.134 3.962 3.833 4.083 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
133 1 22 GLN HA 1 23 CYS H . 3.418 4.583 3.533 3.501 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
134 1 23 CYS H 1 23 CYS QB . 2.954 3.528 2.324 2.204 2.650 0.750 40 45 "[************************* ****** *-** +****** ***]" 1
135 1 21 ASP HA 1 22 GLN H . 3.254 4.303 3.539 3.495 3.582 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
136 1 23 CYS H 1 24 TYR H . 2.883 3.692 2.671 2.504 2.746 0.379 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
137 1 24 TYR H 1 24 TYR HA . 2.686 3.379 2.803 2.769 2.827 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
138 1 23 CYS QB 1 24 TYR H . 2.978 3.460 2.506 2.402 2.825 0.576 38 14 "[** *. -* *.* 2 * . *3 *** + 4 . * 5]" 1
139 1 24 TYR H 1 24 TYR HB3 . 2.538 3.152 2.655 2.457 2.853 0.081 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
140 1 24 TYR H 1 24 TYR HB2 . 2.484 3.069 2.439 2.253 2.613 0.231 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
141 1 21 ASP HA 1 24 TYR H . 3.254 4.304 3.390 3.206 3.609 0.048 23 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
142 1 24 TYR HB3 1 25 GLN H . 2.894 3.709 2.837 2.624 3.228 0.270 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
143 1 24 TYR HB2 1 25 GLN H . 3.132 4.099 3.951 3.777 4.268 0.169 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
144 1 25 GLN H 1 25 GLN QG . 3.258 4.171 2.967 2.409 4.040 0.849 32 34 "[ ********* ***** * *** **** 3 +* .* *-4* * *** **]" 1
145 1 23 CYS HA 1 25 GLN H . 3.375 4.510 4.081 3.728 4.371 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
146 1 26 MET H 1 26 MET ME . 2.823 3.596 3.820 3.464 3.947 0.351 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
147 1 26 MET H 1 26 MET QB . 2.431 2.988 2.244 2.172 2.439 0.259 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
148 1 26 MET H 1 26 MET QG 2.962 . 4.059 3.822 2.513 3.971 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
149 1 23 CYS HA 1 26 MET H . 3.272 4.334 3.489 3.207 3.806 0.065 28 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
150 1 2 SER H 1 2 SER QB . 3.257 4.264 2.912 2.740 3.305 0.517 38 1 "[ . 1 . 2 . 3 . + 4 . 5]" 1
151 1 26 MET HA 1 27 CYS H . 3.226 4.257 3.561 3.509 3.591 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
152 1 30 LEU H 1 30 LEU QB . 3.080 3.343 2.236 2.150 2.376 0.930 39 50 [************************************-*+***********] 1
153 1 30 LEU H 1 30 LEU HA . 2.788 3.540 2.872 2.767 2.918 0.021 26 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
154 1 31 GLU H 1 31 GLU QB . 3.089 3.461 2.252 2.210 2.307 0.879 22 50 [*********************+********************-*******] 1
155 1 31 GLU H 1 31 GLU HA . 2.826 3.600 2.854 2.789 2.894 0.037 33 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
156 1 30 LEU HA 1 31 GLU H . 2.966 3.827 3.535 3.442 3.572 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
157 1 32 ARG H 1 32 ARG QB . 3.351 3.758 2.727 2.382 3.336 0.969 49 44 "[* ***** *** **** ********* ******** -***********+*]" 1
158 1 31 GLU HA 1 32 ARG H . 2.845 3.630 3.543 3.458 3.599 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
159 1 32 ARG H 1 32 ARG HA . 2.859 3.653 2.860 2.276 2.953 0.583 12 5 "[ * . * 1 + . * 2 . 3 .- 4 . 5]" 1
160 1 31 GLU H 1 32 ARG H . 2.610 3.262 2.671 2.468 2.916 0.142 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
161 1 32 ARG HA 1 33 SER H 2.378 . 3.085 2.261 2.081 3.505 0.420 46 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
162 1 2 SER H 1 3 PRO HG3 . 3.274 4.339 4.094 3.659 4.710 0.371 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
163 1 6 ALA H 1 6 ALA MB . 2.259 2.733 2.256 2.231 2.276 0.028 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
164 1 6 ALA MB 1 7 LYS H . 2.518 3.120 2.543 2.421 2.689 0.097 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
165 1 7 LYS H 1 7 LYS HB3 . 2.428 2.983 2.589 2.442 3.608 0.625 20 1 "[ . 1 . + . 3 . 4 . 5]" 1
166 1 5 GLN QB 1 6 ALA H . 2.701 3.402 2.996 2.471 3.568 0.230 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
167 1 4 GLN QB 1 5 GLN H . 2.707 3.412 2.701 2.390 3.623 0.317 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
168 1 5 GLN H 1 5 GLN QB . 2.570 2.919 2.388 2.312 2.504 0.258 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
169 1 6 ALA H 1 6 ALA HA . 2.635 3.299 2.825 2.798 2.857 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
170 1 6 ALA HA 1 7 LYS H . 3.046 3.957 3.529 3.502 3.551 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
171 1 5 GLN H 1 5 GLN HA . 2.665 3.346 2.832 2.796 2.871 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
172 1 4 GLN QG 1 5 GLN H . 3.467 4.670 3.804 1.996 4.349 1.471 14 6 "[ *.* -1* +.* 2 . 3 . 4 . 5]" 1
173 1 3 PRO HA 1 6 ALA H . 3.329 4.431 3.632 3.266 3.955 0.063 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
174 1 6 ALA H 1 7 LYS H . 2.504 3.099 2.620 2.515 2.711 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
175 1 5 GLN H 1 6 ALA H . 2.510 3.107 2.572 2.412 2.713 0.098 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
176 1 7 LYS H 1 7 LYS HA . 2.672 3.358 2.822 2.802 2.840 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
177 1 5 GLN H 1 5 GLN HG3 2.598 . 3.442 3.317 2.305 3.851 0.409 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
178 1 5 GLN HA 1 7 LYS H . 3.224 4.254 4.308 3.977 4.526 0.272 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
179 1 4 GLN HA 1 7 LYS H . 2.967 3.828 3.364 3.148 3.610 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
180 1 10 TYR H 1 10 TYR HB2 . 2.540 3.154 2.338 2.289 2.407 0.251 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
181 1 10 TYR H 1 10 TYR HA . 2.744 3.470 2.842 2.808 2.872 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
182 1 9 CYS H 1 10 TYR H . 2.713 3.422 2.755 2.684 2.899 0.029 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
183 1 8 TYR H 1 8 TYR HB2 . 2.487 3.072 2.502 2.389 2.594 0.098 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
184 1 9 CYS H 1 9 CYS QB . 2.558 3.063 2.261 2.224 2.308 0.334 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
185 1 9 CYS QB 1 10 TYR H . 3.057 3.363 2.408 2.333 2.506 0.724 43 50 [************-*****************************+*******] 1
186 1 9 CYS H 1 9 CYS HA . 2.741 3.465 2.810 2.779 2.828 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
187 1 6 ALA HA 1 9 CYS H . 3.028 3.927 3.302 3.097 3.530 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
188 1 9 CYS HA 1 10 TYR H . 3.231 4.264 3.555 3.534 3.582 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
189 1 10 TYR HB2 1 11 GLU H . 2.934 3.773 3.015 2.762 3.206 0.172 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
190 1 11 GLU H 1 11 GLU QB . 2.684 3.130 2.293 2.103 2.522 0.581 33 2 "[ . 1 . 2 . 3 +-. 4 . 5]" 1
191 1 11 GLU QB 1 12 GLN H . 3.014 3.905 2.529 2.079 3.496 0.935 27 30 "[****.* * 1* .* ***** .*+ ** ***. ***4 *** **-*]" 1
192 1 11 GLU H 1 11 GLU HA . 2.666 3.348 2.845 2.794 2.891 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
193 1 12 GLN H 1 12 GLN QG . 2.846 2.977 2.345 2.092 2.533 0.754 18 24 "[ ** . *1** *.* + * .** 3** *.* -* **** ***]" 1
194 1 12 GLN H 1 12 GLN QB . 2.726 3.442 2.412 2.311 2.593 0.415 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
195 1 12 GLN QB 1 13 CYS H . 3.449 4.246 3.074 2.911 3.774 0.538 18 2 "[ . 1 . + 2 . 3 . - 4 . 5]" 1
196 1 13 CYS H 1 13 CYS QB . 2.808 3.150 2.440 2.301 2.531 0.507 24 1 "[ . 1 . 2 +. 3 . 4 . 5]" 1
197 1 13 CYS H 1 13 CYS HA . 2.655 3.331 2.797 2.759 2.826 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
198 1 12 GLN HA 1 13 CYS H . 3.206 4.223 3.447 3.406 3.489 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
199 1 10 TYR HA 1 13 CYS H . 2.922 3.754 3.689 3.392 3.891 0.137 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
200 1 12 GLN H 1 12 GLN HA . 2.698 3.398 2.854 2.802 2.881 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
201 1 7 LYS HB3 1 8 TYR H 2.656 . 3.538 2.739 2.563 3.698 0.160 20 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
202 1 12 GLN H 1 13 CYS H . 2.618 3.273 2.535 2.425 2.656 0.193 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
203 1 11 GLU H 1 12 GLN H . 2.785 3.535 2.644 2.430 2.794 0.355 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
204 1 13 CYS H 1 14 ASN H . 2.766 3.506 2.903 2.743 3.050 0.023 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
205 1 13 CYS QB 1 14 ASN H . 3.432 4.241 3.045 2.376 3.290 1.056 40 11 "[ * * - 1 * . * 2 **. * 3* . * + . 5]" 1
206 1 14 ASN H 1 14 ASN QB . 2.718 3.341 2.589 2.294 2.796 0.424 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
207 1 14 ASN H 1 14 ASN HA . 2.930 3.767 2.862 2.844 2.884 0.086 34 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
208 1 12 GLN HA 1 15 VAL H . 2.824 3.598 3.234 3.040 3.436 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
209 1 14 ASN HA 1 15 VAL H . 3.056 3.973 3.478 3.449 3.515 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
210 1 14 ASN HA 1 17 LYS H . 3.322 4.419 4.165 3.847 4.697 0.278 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
211 1 15 VAL H 1 15 VAL HA . 2.542 3.157 2.818 2.783 2.839 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
212 1 15 VAL H 1 15 VAL HB . 2.322 2.826 2.465 2.403 2.541 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
213 1 17 LYS H 1 17 LYS HB3 . 3.311 4.401 3.511 3.251 3.936 0.060 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
214 1 17 LYS H 1 17 LYS HB2 . 3.350 4.467 3.715 3.178 4.150 0.172 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
215 1 17 LYS H 1 17 LYS HA . 2.270 2.748 2.744 2.717 2.770 0.022 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
216 1 16 ASN H 1 16 ASN QB . 2.857 3.144 2.463 2.290 2.528 0.567 44 4 "[ .- 1 . 2 . 3 * . 4 +. * 5]" 1
217 1 8 TYR H 1 8 TYR HA . 2.726 3.442 2.822 2.806 2.855 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
218 1 24 TYR H 1 25 GLN H . 2.792 3.546 2.681 2.590 2.776 0.202 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
219 1 26 MET H 1 27 CYS H . 2.550 3.170 2.435 2.350 2.598 0.200 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
220 1 28 SER H 1 28 SER HB2 . 2.882 3.690 3.247 2.421 3.657 0.461 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
221 1 28 SER H 1 29 PRO QD . 2.899 3.237 2.426 2.328 2.499 0.571 30 12 "[ . 1* . ** * *.* * + - . 4* ** 5]" 1
222 1 28 SER H 1 28 SER HB3 . 2.725 3.440 2.901 2.493 3.643 0.232 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
223 1 27 CYS HB2 1 28 SER H 3.092 . 4.287 3.322 2.811 4.290 0.003 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
224 1 27 CYS H 1 27 CYS HB2 . 3.088 3.616 2.573 2.456 2.647 0.632 12 24 "[* .* -* +* * ****** . * *** *** 4 * . * **]" 1
225 1 26 MET ME 1 27 CYS H . 3.037 3.942 3.687 3.497 4.201 0.259 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
226 1 26 MET QB 1 27 CYS H . 3.009 3.896 2.620 2.449 2.791 0.560 20 2 "[ . 1 . + . 3 . 4 -. 5]" 1
227 1 27 CYS H 1 27 CYS HB3 2.943 2.836 4.026 3.601 2.766 3.703 0.070 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
228 1 27 CYS H 1 27 CYS HA . 2.951 3.802 2.895 2.869 2.938 0.082 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
229 1 27 CYS HA 1 28 SER H . 3.197 4.207 3.443 3.242 3.552 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
230 1 28 SER H 1 28 SER HA . 2.642 3.312 2.798 2.766 2.836 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
231 1 26 MET H 1 26 MET HA . 2.726 3.442 2.896 2.864 2.914 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
232 1 7 LYS HA 1 8 TYR H . 3.198 4.211 3.512 3.465 3.539 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
233 1 16 ASN HA 1 17 LYS H . 3.508 4.742 3.550 3.535 3.570 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
234 1 4 GLN H 1 4 GLN QG . 2.842 3.627 2.905 2.337 4.041 0.505 16 1 "[ . 1 .+ 2 . 3 . 4 . 5]" 1
235 1 4 GLN H 1 4 GLN QB . 2.307 2.803 2.366 2.192 2.537 0.115 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
236 1 19 PRO HA 1 20 PHE H . 2.261 2.736 2.329 2.198 2.380 0.063 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
237 1 19 PRO HB3 1 20 PHE H . 3.324 4.204 3.215 3.109 3.702 0.215 7 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
238 1 29 PRO HA 1 30 LEU H . 3.011 3.899 3.457 3.384 3.568 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
239 1 4 GLN H 1 4 GLN HA . 2.538 3.151 2.830 2.774 2.892 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
240 1 4 GLN H 1 5 GLN H . 2.676 3.363 2.634 2.474 2.781 0.202 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
241 1 4 GLN HA 1 5 GLN H 2.701 2.619 3.613 3.526 3.450 3.580 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
242 1 8 TYR HB2 1 9 CYS H . 2.985 3.857 3.836 3.769 3.933 0.076 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
243 1 12 GLN QG 1 13 CYS H . 3.392 4.373 4.236 2.695 4.359 0.697 49 1 "[ . 1 . 2 . 3 . 4 . +5]" 1
244 1 8 TYR HA 1 11 GLU H . 3.019 3.913 3.446 3.210 3.617 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
245 1 5 GLN HA 1 8 TYR H . 3.217 4.241 3.295 3.036 3.534 0.181 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
246 1 7 LYS H 1 8 TYR H . 2.581 3.216 2.604 2.513 2.671 0.068 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
247 1 8 TYR H 1 9 CYS H . 2.570 3.200 2.626 2.539 2.706 0.031 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
248 1 7 LYS HA 1 10 TYR H . 3.243 4.285 3.482 3.289 3.834 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
249 1 10 TYR H 1 10 TYR HB3 . 2.819 3.589 3.576 3.549 3.599 0.010 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
250 1 10 TYR H 1 11 GLU H . 2.739 3.463 2.598 2.517 2.671 0.222 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
251 1 9 CYS QB 1 10 TYR QD . 3.489 3.862 3.414 3.176 3.613 0.313 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
252 1 10 TYR QD 1 27 CYS HB2 3.352 3.226 4.756 3.885 3.541 4.434 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
253 1 11 GLU H 1 11 GLU QG 3.196 2.892 4.338 3.804 2.143 4.099 0.749 13 3 "[ . - + * 2 . 3 . 4 . 5]" 1
254 1 11 GLU HA 1 12 GLN H . 3.356 4.478 3.568 3.521 3.592 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
255 1 20 PHE QD 1 24 TYR HB2 . 3.146 4.123 3.728 3.440 4.121 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
256 1 20 PHE QD 1 21 ASP H . 3.114 4.068 3.573 3.403 3.764 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
257 1 20 PHE H 1 20 PHE QD . 3.109 4.060 4.184 4.123 4.219 0.159 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
258 1 21 ASP HA 1 21 ASP HB3 . 2.342 2.856 2.438 2.368 2.522 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
259 1 22 GLN H 1 23 CYS H . 2.650 3.323 2.582 2.490 2.701 0.160 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
260 1 20 PHE HA 1 24 TYR H . 3.382 4.521 3.995 3.758 4.136 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
261 1 10 TYR QE 1 24 TYR QD . 2.907 3.731 3.149 2.840 3.659 0.067 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
262 1 24 TYR H 1 24 TYR QD . 3.225 4.255 4.162 4.042 4.214 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
263 1 25 GLN H 1 25 GLN HA . 2.736 3.457 2.854 2.815 2.902 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
264 1 26 MET HA 1 26 MET QG . 3.219 4.135 2.601 2.454 2.671 0.765 20 50 [*******************+**************-***************] 1
265 1 26 MET ME 1 26 MET QG . 3.193 3.682 2.505 2.470 2.539 0.723 32 50 [***********-*******************+******************] 1
266 1 26 MET H 1 28 SER H . 3.310 4.399 3.854 3.667 3.980 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
267 1 27 CYS HA 1 27 CYS HB3 2.843 . 3.853 2.471 2.387 3.024 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
268 1 27 CYS H 1 28 SER H . 2.498 3.090 2.520 2.395 2.594 0.103 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
269 1 24 TYR HA 1 28 SER H . 3.087 4.025 3.490 2.976 3.948 0.111 33 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
270 1 30 LEU H 1 31 GLU H . 2.560 3.184 2.549 2.365 2.838 0.195 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
271 1 30 LEU H 1 30 LEU QD . 3.189 4.155 3.753 3.025 3.816 0.164 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
272 1 22 GLN HA 1 25 GLN H . 2.994 3.870 3.186 2.918 3.462 0.076 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
273 1 22 GLN QG 1 25 GLN H 3.183 . 4.450 4.560 4.147 4.961 0.511 4 1 "[ +. 1 . 2 . 3 . 4 . 5]" 1
274 1 14 ASN HA 1 14 ASN QB . 2.484 3.067 2.226 2.168 2.437 0.316 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
275 1 15 VAL MG1 1 15 VAL MG2 . 2.007 2.370 2.079 2.072 2.084 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
276 1 14 ASN H 1 15 VAL H . 2.832 3.610 2.523 2.391 2.617 0.441 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
277 1 15 VAL H 1 15 VAL QG . 2.602 2.802 2.271 2.162 2.377 0.440 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
278 1 16 ASN H 1 17 LYS H . 2.758 3.491 3.050 2.930 3.127 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
279 1 17 LYS H 1 18 VAL H . 2.979 3.848 3.050 2.992 3.101 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
280 1 18 VAL H 1 18 VAL QG . 2.674 3.361 2.499 2.373 2.583 0.301 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
281 1 4 GLN HA 1 7 LYS HB2 . 3.094 4.036 3.365 2.467 3.648 0.627 20 1 "[ . 1 . + . 3 . 4 . 5]" 1
282 1 2 SER QB 1 5 GLN QB . 3.366 4.493 2.883 2.167 3.502 1.199 4 19 "[* +.** 1 * . * -* *. * *** . ** 4 ** . * *]" 1
283 1 26 MET HA 1 29 PRO QD . 3.492 4.713 3.439 3.123 4.045 0.369 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
284 1 5 GLN HA 1 8 TYR HB3 . 2.996 3.875 2.772 2.535 3.269 0.461 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
285 1 6 ALA MB 1 31 GLU QB . 3.132 3.795 2.397 2.181 2.671 0.951 44 48 "[******-*************** ************* ******+******]" 1
286 1 5 GLN HA 1 6 ALA H 2.743 2.647 3.684 3.493 3.441 3.533 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
287 1 17 LYS HA 1 18 VAL H . 3.010 3.898 2.393 2.356 2.425 0.654 5 50 [****+******-**************************************] 1
288 1 28 SER HA 1 29 PRO QD 2.861 2.755 3.884 3.610 3.597 3.623 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
289 1 12 GLN QB 1 12 GLN QE . 2.927 3.763 2.340 1.606 3.355 1.321 49 39 "[** **** ** * * * ***********3 **** ***4***-****+*]" 1
290 1 8 TYR H 1 8 TYR QD . 3.212 4.232 4.189 4.147 4.209 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
291 1 8 TYR QD 1 9 CYS H . 3.138 4.109 3.613 3.465 3.875 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
292 1 10 TYR H 1 10 TYR QD . 2.702 3.405 2.667 2.507 2.807 0.195 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
293 1 10 TYR HB3 1 11 GLU H . 3.123 4.085 3.741 3.485 3.899 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
294 1 18 VAL QG 1 23 CYS H . 2.930 3.766 2.587 2.496 2.718 0.434 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
295 1 24 TYR HA 1 27 CYS H . 3.254 4.305 3.661 3.373 3.960 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
296 1 23 CYS HA 1 26 MET QB . 3.288 4.361 3.090 2.809 3.508 0.479 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
297 1 23 CYS HA 1 26 MET ME . 3.028 3.927 2.737 2.525 2.941 0.503 15 1 "[ . 1 + 2 . 3 . 4 . 5]" 1
298 1 24 TYR HA 1 25 GLN H . 3.182 4.181 3.511 3.421 3.555 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
299 1 29 PRO QD 1 30 LEU H . 3.506 4.232 2.828 2.728 3.025 0.778 25 49 "[************************+*****-***** *************]" 1
300 1 28 SER HA 1 31 GLU H . 3.226 4.255 3.356 3.121 3.639 0.105 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
301 1 6 ALA MB 1 31 GLU H . 3.440 4.623 4.010 3.353 4.323 0.087 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
302 1 12 GLN QB 1 16 ASN QD 3.195 . 4.471 3.066 2.321 4.645 0.174 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
303 1 22 GLN HE21 1 22 GLN QG 3.114 . 4.326 2.360 2.156 2.802 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
304 1 12 GLN QE 1 15 VAL QG . 3.491 4.299 2.392 2.083 4.195 1.408 5 49 "[**-*+******************************************* *]" 1
305 1 8 TYR HB3 1 9 CYS H . 2.828 3.604 2.575 2.479 2.688 0.349 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
306 1 8 TYR H 1 8 TYR HB3 . 2.534 3.144 2.562 2.469 2.674 0.065 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 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 34
_Distance_constraint_stats_list.Viol_count 886
_Distance_constraint_stats_list.Viol_total 12236.436
_Distance_constraint_stats_list.Viol_max 0.989
_Distance_constraint_stats_list.Viol_rms 0.2184
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1440
_Distance_constraint_stats_list.Viol_average_violations_only 0.2762
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 PRO 12.515 0.334 38 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 4 GLN 12.651 0.334 38 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 5 GLN 21.842 0.489 16 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 7 LYS 23.375 0.918 47 17 "[ * *. ***1 .* * * * *. * ** . 4 .*+ *-]"
1 8 TYR 6.178 0.262 15 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 12 GLN 8.969 0.360 37 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 13 CYS 8.969 0.360 37 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 14 ASN 3.183 0.137 43 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 15 VAL 27.090 0.872 3 19 "[ *+ . * *1 * * * * **** **3-* . * * . * 5]"
1 18 VAL 24.707 0.872 3 19 "[ *+ . * *1 * * * * **** **3-* . * * . * 5]"
1 19 PRO 31.979 0.846 14 42 "[****.* ***** +*** ****- *** ******** **4**********]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 22 GLN 42.345 0.846 14 42 "[****.* ***** +*** ****- *** ******** **4**********]"
1 23 CYS 2.732 0.144 8 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 25 GLN 5.404 0.219 30 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 26 MET 20.375 0.440 40 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 27 CYS 1.069 0.382 31 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 30 LEU 27.010 0.643 10 43 "[*** .****+*************** ******-*** * ** ****** *]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 32 ARG 27.899 0.989 31 28 "[ * .** *** **** ** * * **3+ ** ***4** * -* *]"
1 33 SER 20.921 0.565 32 2 "[ . 1 . - 2 . 3 + . 4 . 5]"
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 7 LYS HE2 1 7 LYS QG 4.194 3.355 4.828 3.035 2.437 3.523 0.918 47 17 "[ * *. ***1 .* * * * *. * ** . 4 .*+ *-]" 2
2 1 7 LYS HB3 1 7 LYS QD 3.635 2.908 3.648 3.295 2.412 3.506 0.496 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
3 1 22 GLN HA 1 22 GLN QB . 2.209 2.601 2.347 2.307 2.381 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
4 1 27 CYS HA 1 27 CYS HB2 3.728 2.982 4.474 3.007 2.600 3.041 0.382 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
5 1 32 ARG HA 1 32 ARG QD 4.202 3.362 4.383 2.911 2.373 4.244 0.989 31 28 "[ * .** *** **** ** * * **3+ ** ***4** * -* *]" 2
6 1 33 SER HA 1 33 SER QB . 2.470 2.980 2.332 2.187 2.471 0.283 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
7 1 3 PRO HA 1 3 PRO HG2 3.733 2.986 4.480 3.913 3.843 3.987 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
8 1 18 VAL QG 1 22 GLN QB . 2.240 2.645 2.493 2.048 2.698 0.192 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
9 1 19 PRO HA 1 19 PRO QG . 2.867 3.583 3.033 2.931 3.516 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
10 1 31 GLU H 1 31 GLU QG 3.968 3.174 4.508 3.998 3.969 4.080 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
11 1 3 PRO QD 1 4 GLN H 3.691 2.953 3.804 2.819 2.619 2.978 0.334 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
12 1 5 GLN HE22 1 5 GLN QG 4.194 3.355 4.476 3.468 3.242 3.503 0.113 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
13 1 30 LEU H 1 30 LEU HG 3.229 2.583 3.875 4.391 2.651 4.518 0.643 10 43 "[*** .****+*************** ******-*** * ** ****** *]" 2
14 1 5 GLN H 1 5 GLN QG 3.407 2.726 4.088 2.531 2.275 3.211 0.451 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
15 1 12 GLN QB 1 12 GLN QG 2.262 . 2.714 2.004 1.977 2.063 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
16 1 19 PRO HB3 1 21 ASP H 3.993 3.194 4.792 3.892 3.655 4.536 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
17 1 5 GLN H 1 5 GLN HG2 3.613 2.890 4.336 2.954 2.401 3.904 0.489 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
18 1 33 SER H 1 33 SER QB 3.858 3.086 4.022 2.814 2.521 3.249 0.565 32 2 "[ . 1 . - 2 . 3 + . 4 . 5]" 2
19 1 12 GLN H 1 13 CYS HA 4.043 3.234 4.852 5.031 4.899 5.212 0.360 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
20 1 3 PRO HB2 1 3 PRO QD 3.735 2.988 3.862 2.907 2.796 3.563 0.192 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
21 1 25 GLN H 1 25 GLN QB . 2.426 2.980 2.319 2.207 2.464 0.219 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
22 1 3 PRO HA 1 4 GLN H 3.130 2.504 3.756 3.517 3.398 3.596 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
23 1 5 GLN HA 1 8 TYR QD 3.839 3.071 4.607 4.390 4.102 4.869 0.262 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
24 1 22 GLN QB 1 23 CYS H 3.354 2.683 3.376 2.640 2.539 2.831 0.144 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
25 1 15 VAL H 1 18 VAL H 3.938 3.150 4.726 5.204 4.896 5.598 0.872 3 19 "[ *+ . * *1 * * * * **** **3-* . * * . * 5]" 2
26 1 19 PRO QD 1 22 GLN QB . 2.765 3.425 2.128 1.919 2.557 0.846 14 42 "[****.* ***** +*** ****- *** ******** **4**********]" 2
27 1 14 ASN QB 1 15 VAL H . 2.878 3.506 3.434 2.799 3.643 0.137 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
28 1 19 PRO HB3 1 22 GLN H 3.723 2.978 4.468 4.231 3.985 4.548 0.080 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
29 1 22 GLN H 1 22 GLN QB . 2.398 2.939 2.261 2.219 2.298 0.179 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
30 1 4 GLN HA 1 4 GLN QG . 2.659 3.262 2.721 2.337 3.483 0.322 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
31 1 26 MET HA 1 26 MET ME 3.361 2.689 4.033 4.441 4.403 4.473 0.440 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
32 1 7 LYS QB 1 8 TYR H 3.484 2.787 4.181 2.669 2.527 2.827 0.260 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
33 1 27 CYS HB3 1 28 SER H 4.056 3.245 4.867 4.126 3.378 4.345 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
34 1 9 CYS QB 1 27 CYS HB2 3.805 3.044 4.566 3.848 3.241 4.286 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 48
_Distance_constraint_stats_list.Viol_count 893
_Distance_constraint_stats_list.Viol_total 14485.986
_Distance_constraint_stats_list.Viol_max 2.000
_Distance_constraint_stats_list.Viol_rms 0.2811
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1207
_Distance_constraint_stats_list.Viol_average_violations_only 0.3244
_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 SER 0.101 0.051 6 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 3 PRO 17.419 0.422 29 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 4 GLN 10.041 0.252 37 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 5 GLN 114.669 2.000 7 50 [******+*****************-*************************]
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 7 LYS 50.538 0.654 20 6 "[ . 1 *.* * + * . 3 . - 4 . 5]"
1 8 TYR 92.227 2.000 7 50 [******+***-***************************************]
1 11 GLU 15.127 0.340 49 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 12 GLN 23.822 0.522 18 2 "[ . 1 . + 2 . 3 . - 4 . 5]"
1 13 CYS 18.325 0.522 18 2 "[ . 1 . + 2 . 3 . - 4 . 5]"
1 15 VAL 4.069 0.634 25 4 "[* . 1 - . 2 + * 3 . 4 . 5]"
1 17 LYS 29.627 0.654 20 4 "[ . 1 *.* + - . 3 . 4 . 5]"
1 18 VAL 4.069 0.634 25 4 "[* . 1 - . 2 + * 3 . 4 . 5]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 22 GLN 5.890 0.634 25 4 "[* . 1 - . 2 + * 3 . 4 . 5]"
1 23 CYS 25.502 1.479 4 21 "[ +. * ** 2 * .** *3 * .* *****- *** **]"
1 25 GLN 62.599 1.479 4 22 "[ +. * ** 2 * *** *3 * .* *****- *** **]"
1 26 MET 26.994 0.351 9 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 29 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 30 LEU 33.004 0.654 20 4 "[ . 1 *.* + - . 3 . 4 . 5]"
1 31 GLU 0.792 0.218 37 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 32 ARG 10.437 0.517 3 1 "[ + . 1 . 2 . 3 . 4 . 5]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 GLN HA 1 4 GLN QB . 2.180 2.560 2.355 2.159 2.423 0.021 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
2 1 3 PRO HB3 1 3 PRO HG2 2.174 . 2.765 2.102 1.978 2.212 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
3 1 5 GLN HA 1 5 GLN QB . 2.342 2.791 2.307 2.160 2.436 0.182 22 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
4 1 5 GLN HA 1 5 GLN QG . 2.443 2.939 2.880 2.331 3.397 0.458 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
5 1 5 GLN QB 1 5 GLN HG2 2.193 . 2.794 2.232 2.048 2.304 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
6 1 17 LYS HB2 1 17 LYS QG 2.482 . 3.252 2.326 2.154 2.522 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
7 1 8 TYR QD 1 12 GLN QG 3.056 . 4.224 3.330 3.116 3.722 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
8 1 11 GLU HA 1 11 GLU QB . 2.382 2.849 2.189 2.121 2.309 0.261 28 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
9 1 25 GLN HA 1 25 GLN QB . 2.213 2.607 2.386 2.168 2.454 0.045 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
10 1 25 GLN QB 1 25 GLN QG 2.187 . 2.785 2.048 1.987 2.107 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
11 1 32 ARG HA 1 32 ARG QG . 2.817 3.504 2.845 2.370 3.516 0.447 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
12 1 17 LYS HA 1 17 LYS QG . 2.607 3.184 2.777 2.218 3.541 0.389 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
13 1 17 LYS QD 1 17 LYS QE 2.816 . 3.807 2.046 2.003 2.096 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
14 1 17 LYS HB3 1 17 LYS QG 2.578 . 3.409 2.339 2.136 2.434 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
15 1 19 PRO HB3 1 19 PRO QG 2.327 . 3.004 2.176 2.167 2.233 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
16 1 28 SER HA 1 29 PRO QD . 2.897 3.630 3.100 3.050 3.126 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
17 1 22 GLN HA 1 25 GLN QB . 2.460 2.965 2.587 2.261 3.160 0.199 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
18 1 30 LEU QD 1 31 GLU QB . 3.122 3.988 3.231 2.904 3.613 0.218 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
19 1 7 LYS HB2 1 7 LYS QG 2.392 . 3.107 2.133 2.068 2.261 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
20 1 5 GLN HE21 1 5 GLN QG 2.622 . 3.481 2.752 2.208 2.837 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
21 1 32 ARG H 1 32 ARG QG . 3.144 4.118 3.518 2.627 4.320 0.517 3 1 "[ + . 1 . 2 . 3 . 4 . 5]" 3
22 1 4 GLN HE21 1 4 GLN QG 3.016 . 4.153 2.726 2.186 2.850 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
23 1 4 GLN QB 1 4 GLN HG2 2.149 . 2.726 2.203 2.039 2.319 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
24 1 3 PRO HD2 1 3 PRO HG2 2.267 . 2.909 2.110 2.007 2.145 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
25 1 3 PRO HD3 1 3 PRO HG3 2.322 . 2.996 2.095 1.995 2.124 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
26 1 17 LYS H 1 17 LYS QG 3.084 . 4.273 3.864 2.761 4.359 0.086 20 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
27 1 2 SER HA 1 3 PRO QD . 2.205 2.653 2.310 2.154 2.508 0.051 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
28 1 3 PRO HB3 1 3 PRO QD . 3.189 4.194 3.520 2.988 3.560 0.201 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
29 1 3 PRO QD 1 3 PRO HG2 2.611 . 3.463 2.226 2.219 2.237 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
30 1 18 VAL QG 1 22 GLN H 3.263 . 4.594 3.477 2.791 3.826 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
31 1 3 PRO QD 1 3 PRO HG2 2.973 2.378 3.568 2.043 1.956 2.067 0.422 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
32 1 5 GLN QB 1 8 TYR HA 4.065 3.252 4.878 6.613 6.206 6.878 2.000 7 50 [******+***-***************************************] 3
33 1 23 CYS HA 1 25 GLN QB 3.745 2.996 4.494 5.002 4.422 5.973 1.479 4 21 "[ +. * ** 2 * .** *3 * .* *****- *** **]" 3
34 1 7 LYS QD 1 30 LEU QB 2.990 2.646 3.588 2.352 2.316 2.502 0.330 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
35 1 15 VAL QG 1 22 GLN H 4.280 3.424 5.136 3.476 2.790 3.825 0.634 25 4 "[* . 1 - . 2 + * 3 . 4 . 5]" 3
36 1 8 TYR QE 1 11 GLU QB 3.650 2.920 4.380 2.900 2.795 3.296 0.125 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
37 1 25 GLN QB 1 26 MET QG 2.650 2.120 3.180 2.089 2.058 2.094 0.062 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
38 1 5 GLN HE21 1 5 GLN QG 3.439 2.751 4.127 2.752 2.208 2.837 0.543 10 3 "[ . + . 2 - 3 . 4 * . 5]" 3
39 1 26 MET HA 1 26 MET QB 3.137 2.510 3.764 2.296 2.262 2.374 0.248 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
40 1 5 GLN QB 1 5 GLN QG 2.915 2.332 3.498 2.068 2.002 2.096 0.330 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
41 1 25 GLN QB 1 25 GLN QG 2.921 2.337 3.505 2.042 1.986 2.106 0.351 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
42 1 6 ALA H 1 7 LYS HB3 3.505 2.804 4.206 3.825 3.566 3.972 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
43 1 6 ALA H 1 7 LYS QB 3.526 2.821 4.231 3.705 3.498 3.795 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
44 1 8 TYR QD 1 11 GLU QB 4.083 3.266 4.900 3.207 2.926 3.430 0.340 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
45 1 7 LYS HB3 1 13 CYS H 4.291 3.433 5.149 3.073 2.911 3.772 0.522 18 2 "[ . 1 . + 2 . 3 . - 4 . 5]" 3
46 1 7 LYS HB3 1 7 LYS QD 3.438 2.750 4.126 2.444 2.096 3.036 0.654 20 4 "[ . 1 *.* + - . 3 . 4 . 5]" 3
47 1 4 GLN HE22 1 4 GLN QG 3.956 3.165 4.747 3.354 3.159 3.423 0.006 34 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
48 1 4 GLN QB 1 4 GLN QG 2.819 2.255 3.383 2.056 2.003 2.099 0.252 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 148
_Distance_constraint_stats_list.Viol_total 5105.062
_Distance_constraint_stats_list.Viol_max 1.971
_Distance_constraint_stats_list.Viol_rms 0.6137
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4084
_Distance_constraint_stats_list.Viol_average_violations_only 0.6899
_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 9 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 13 CYS 92.827 1.971 43 50 [******************************************+*******]
1 18 VAL 102.101 1.971 43 50 [******************************************+*******]
1 19 PRO 9.274 0.326 29 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
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 9 CYS SG 1 27 CYS SG 2.020 . 2.120 2.031 2.021 2.035 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 4
2 1 13 CYS SG 1 23 CYS SG 2.020 . 2.120 2.029 2.025 2.034 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 4
3 1 13 CYS QB 1 18 VAL HB . 3.422 3.996 4.283 4.098 4.828 0.832 40 6 "[ * . 1 . 2 *. * 3 . * + - . 5]" 4
4 1 18 VAL QG 1 19 PRO HB3 3.998 3.198 4.798 4.982 4.738 5.124 0.326 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 4
5 1 13 CYS HA 1 18 VAL HB 3.185 2.548 3.822 5.392 4.686 5.793 1.971 43 50 [************************************-*****+*******] 4
stop_
save_
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