NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628923 |
5xv9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xv9
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 477
_Distance_constraint_stats_list.Viol_count 9537
_Distance_constraint_stats_list.Viol_total 354567.656
_Distance_constraint_stats_list.Viol_max 5.760
_Distance_constraint_stats_list.Viol_rms 1.1038
_Distance_constraint_stats_list.Viol_average_all_restraints 1.8583
_Distance_constraint_stats_list.Viol_average_violations_only 1.8589
_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 63.953 2.741 8 20 [*******+-***********]
1 3 LYS 576.906 4.832 16 20 [***********-***+****]
1 4 GLY 522.154 3.784 13 20 [***-********+*******]
1 5 ILE 1542.101 4.461 10 20 [***-*****+**********]
1 6 VAL 1595.259 4.394 13 20 [***********-+*******]
1 7 LYS 777.627 4.420 7 20 [**-***+*************]
1 8 TRP 446.368 4.381 3 20 [**+********-********]
1 9 PHE 843.708 5.315 19 20 [****-*************+*]
1 10 ASN 347.880 3.761 3 20 [**+***************-*]
1 11 SER 195.306 2.630 2 20 [*+****************-*]
1 12 ASP 248.636 3.010 10 20 [*********+-*********]
1 13 LYS 453.883 3.761 3 20 [**+****************-]
1 14 GLY 262.140 3.010 10 20 [*********+*********-]
1 15 PHE 680.225 3.376 18 20 [*****************+-*]
1 16 GLY 424.886 3.322 17 20 [****-***********+***]
1 17 PHE 738.983 3.097 16 20 [-**************+****]
1 18 ILE 1700.447 4.802 16 20 [********-******+****]
1 19 THR 974.371 3.856 11 20 [**-*******+*********]
1 20 PRO 896.034 5.760 19 20 [****************-*+*]
1 21 GLU 331.559 3.445 20 20 [*****-*************+]
1 22 ASP 304.689 2.945 3 20 [**+****************-]
1 23 GLY 368.104 2.937 6 20 [*****+*************-]
1 24 SER 328.115 3.069 9 20 [********+*******-***]
1 25 LYS 398.569 5.760 19 20 [****************-*+*]
1 26 ASP 546.498 4.802 16 20 [**-************+****]
1 27 LEU 505.417 3.028 16 20 [***************+-***]
1 28 PHE 563.239 3.235 1 20 [+*******************]
1 29 VAL 1540.234 4.188 12 20 [***********+***-****]
1 30 HIS 448.945 3.919 16 20 [****-**********+****]
1 31 HIS 595.592 5.087 13 20 [****-*******+*******]
1 32 SER 108.682 2.945 13 20 [************+**-****]
1 33 GLU 416.569 3.650 1 20 [+**************-****]
1 34 ILE 648.577 5.269 6 20 [*****+********-*****]
1 36 SER 59.905 5.269 6 20 [*****+*********-****]
1 40 TYR 70.010 3.579 8 20 [*-*****+************]
1 42 THR 427.157 5.315 19 20 [******************+-]
1 43 LEU 1080.319 4.966 13 20 [***********-+*******]
1 44 ALA 457.293 4.028 7 20 [******+****-********]
1 45 ASP 385.086 4.381 3 20 [**+********-********]
1 46 GLY 519.012 4.359 3 20 [**+****************-]
1 47 GLN 1267.951 4.508 12 20 [***********+*******-]
1 48 THR 848.701 4.669 11 20 [*****-****+*********]
1 49 VAL 1346.920 4.394 13 20 [*-**********+*******]
1 50 GLU 721.699 4.966 3 20 [**+********-********]
1 51 TYR 576.275 3.712 8 20 [-******+************]
1 52 GLU 218.237 2.638 3 20 [**+*************-***]
1 53 VAL 360.155 4.097 10 20 [*********+**-*******]
1 54 GLY 368.221 3.809 13 20 [*********-**+*******]
1 55 GLN 341.345 3.240 8 20 [******-+************]
1 56 GLY 330.620 4.152 1 20 [+*******************]
1 57 GLN 262.972 4.152 1 20 [+*******************]
1 58 LYS 122.583 2.235 13 20 [*******-****+*******]
1 59 GLY 214.060 3.785 1 20 [+******-************]
1 60 PRO 231.557 4.097 10 20 [*********+**-*******]
1 61 CYS 469.419 4.021 18 20 [**********-******+**]
1 62 ALA 671.282 4.188 12 20 [**********-+********]
1 63 ASN 441.257 3.809 13 20 [************+***-***]
1 64 LYS 310.561 3.650 1 20 [+*************-*****]
1 65 VAL 512.700 3.352 11 20 [**********+****-****]
1 66 VAL 770.883 4.105 20 20 [*********-*********+]
1 67 ALA 726.835 4.508 12 20 [***********+*-******]
1 68 VAL 680.812 4.966 3 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 1 7 LYS QE 1 17 PHE QB . . 1.800 3.684 1.985 4.843 3.043 1 15 "[+** ***- 1** ******2]" 1
2 1 29 VAL QG 1 65 VAL HB . . 1.800 3.652 2.304 3.894 2.094 2 20 [*+*************-****] 1
3 1 34 ILE MG 1 43 LEU HG . . 1.800 5.737 4.038 6.766 4.966 13 20 [***********-+*******] 1
4 1 29 VAL QG 1 33 GLU QB . . 1.800 3.346 2.829 3.940 2.140 20 20 [***************-***+] 1
5 1 53 VAL QG 1 60 PRO QB . . 1.800 2.131 1.881 2.473 0.673 9 3 "[ * . +1 - . 2]" 1
6 1 31 HIS QB 1 34 ILE MD . . 1.800 6.010 5.020 6.887 5.087 13 20 [*****-******+*******] 1
7 1 48 THR MG 1 68 VAL QG . . 1.800 2.835 1.835 4.498 2.698 17 12 "[ **** * ** * .*+ *-]" 1
8 1 49 VAL H 1 68 VAL QG . . 1.800 4.409 3.427 6.066 4.266 5 20 [-***+***************] 1
9 1 29 VAL HB 1 43 LEU QD . . 1.800 5.163 4.833 5.493 3.693 16 20 [-**************+****] 1
10 1 50 GLU QG 1 68 VAL QG . . 1.800 3.224 1.972 6.253 4.453 3 12 "[ -+** 1****.** **]" 1
11 1 20 PRO QG 1 26 ASP H . . 1.800 4.457 4.358 4.507 2.707 3 20 [**+*****-***********] 1
12 1 53 VAL QG 1 61 CYS H . . 1.800 3.628 3.123 3.886 2.086 6 20 [*****+***-**********] 1
13 1 3 LYS QE 1 48 THR MG . . 1.800 4.005 2.784 6.176 4.376 13 20 [************+-******] 1
14 1 29 VAL QG 1 31 HIS H . . 1.800 4.633 4.475 4.766 2.966 5 20 [****+**************-] 1
15 1 18 ILE QG 1 29 VAL QG . . 1.800 3.928 3.718 4.125 2.325 18 20 [*****************+*-] 1
16 1 52 GLU H 1 62 ALA MB . . 1.800 3.698 3.477 3.905 2.105 17 20 [*-**************+***] 1
17 1 4 GLY QA 1 49 VAL QG . . 1.800 4.220 3.921 4.411 2.611 15 20 [*******-******+*****] 1
18 1 31 HIS H 1 34 ILE MG . . 1.800 5.385 4.052 6.014 4.214 16 20 [**********-****+****] 1
19 1 34 ILE MG 1 36 SER H . . 1.800 4.795 3.738 7.069 5.269 6 20 [*****+*********-****] 1
20 1 18 ILE H 1 29 VAL QG . . 1.800 3.487 3.148 3.767 1.967 11 20 [**********+*****-***] 1
21 1 34 ILE MD 1 42 THR HA . . 1.800 5.797 5.085 6.783 4.983 15 20 [***********-**+*****] 1
22 1 6 VAL QG 1 43 LEU QD . . 1.800 2.487 1.998 2.762 0.962 14 15 "[ ****** 1** +****-*]" 1
23 1 18 ILE HA 1 29 VAL QG . . 1.800 4.425 4.166 4.702 2.902 16 20 [**************-+****] 1
24 1 31 HIS HA 1 34 ILE MG . . 1.800 3.372 1.974 4.227 2.427 16 18 "[-***.***** ****+****]" 1
25 1 10 ASN O 1 15 PHE N . . 1.800 3.162 3.112 3.231 1.431 1 20 [+*************-*****] 1
26 1 18 ILE MD 1 29 VAL QG . . 1.800 2.772 2.573 2.967 1.167 18 20 [*****************+*-] 1
27 1 6 VAL QG 1 9 PHE H . . 1.800 3.037 2.954 3.169 1.369 18 20 [**************-**+**] 1
28 1 18 ILE MD 1 65 VAL QG . . 1.800 3.885 3.564 4.507 2.707 20 20 [**********-********+] 1
29 1 49 VAL HA 1 68 VAL QG . . 1.800 3.119 2.092 5.015 3.215 5 16 "[ -**+****** **.****2]" 1
30 1 6 VAL QG 1 8 TRP H . . 1.800 2.305 2.253 2.370 0.570 11 11 "[ **** * **+- .* *2]" 1
31 1 6 VAL QG 1 9 PHE QB . . 1.800 2.002 1.984 2.022 0.222 18 0 "[ . 1 . 2]" 1
32 1 43 LEU QD 1 47 GLN HA . . 1.800 5.041 4.600 5.465 3.665 6 20 [*****+********-*****] 1
33 1 6 VAL QG 1 17 PHE H . . 1.800 3.501 3.429 3.594 1.794 20 20 [*******-***********+] 1
34 1 5 ILE H 1 18 ILE MG . . 1.800 5.347 5.229 5.420 3.620 7 20 [******+*-***********] 1
35 1 9 PHE QE 1 29 VAL QG . . 1.800 2.893 2.596 3.220 1.420 16 20 [*************-*+****] 1
36 1 5 ILE MG 1 48 THR H . . 1.800 4.526 4.295 4.785 2.985 11 20 [**********+***-*****] 1
37 1 3 LYS HA 1 49 VAL H . . 1.800 4.893 4.512 5.091 3.291 15 20 [*******-******+*****] 1
38 1 43 LEU QD 1 49 VAL QG . . 1.800 1.898 1.733 2.195 0.395 5 0 "[ . 1 . 2]" 1
39 1 48 THR MG 1 68 VAL H . . 1.800 4.111 3.654 5.354 3.554 17 20 [**-*************+***] 1
40 1 7 LYS QG 1 17 PHE QB . . 1.800 4.038 3.845 4.361 2.561 18 20 [***************-*+**] 1
41 1 10 ASN H 1 15 PHE O . . 1.800 2.365 2.346 2.383 0.583 17 20 [****************+*-*] 1
42 1 3 LYS QE 1 50 GLU QG . . 1.800 4.026 1.953 6.632 4.832 16 17 "[****** -** ***+****]" 1
43 1 54 GLY H 1 62 ALA HA . . 1.800 3.835 3.448 3.960 2.160 18 20 [*******-*********+**] 1
44 1 47 GLN H 1 47 GLN QG . . 1.800 4.037 4.021 4.050 2.250 3 20 [**+********-********] 1
45 1 51 TYR QB 1 65 VAL QG . . 1.800 2.784 2.097 3.467 1.667 16 17 "[****-***** ****+ **2]" 1
46 1 43 LEU QD 1 66 VAL H . . 1.800 5.105 4.415 5.672 3.872 11 20 [**********+***-*****] 1
47 1 18 ILE MD 1 51 TYR QB . . 1.800 3.677 3.399 4.473 2.673 17 20 [******-*********+***] 1
48 1 18 ILE MG 1 27 LEU QB . . 1.800 2.154 1.928 2.353 0.553 20 1 "[ . 1 . +]" 1
49 1 5 ILE MG 1 19 THR H . . 1.800 5.495 5.447 5.538 3.738 14 20 [*******-*****+******] 1
50 1 53 VAL HA 1 62 ALA H . . 1.800 5.272 5.144 5.380 3.580 13 20 [***-********+*******] 1
51 1 4 GLY H 1 48 THR MG . . 1.800 4.485 4.062 5.584 3.784 13 20 [************+-******] 1
52 1 29 VAL QG 1 33 GLU H . . 1.800 4.808 4.474 5.130 3.330 20 20 [***************-***+] 1
53 1 65 VAL H 1 66 VAL QG . . 1.800 4.233 3.906 5.152 3.352 11 20 [**********+***-*****] 1
54 1 6 VAL QG 1 47 GLN H . . 1.800 3.364 3.243 3.494 1.694 1 20 [+*********-*********] 1
55 1 50 GLU QB 1 66 VAL QG . . 1.800 2.947 1.925 4.354 2.554 17 16 "[********** ** .*+- *]" 1
56 1 53 VAL QG 1 55 GLN H . . 1.800 4.373 3.618 5.040 3.240 8 20 [*******+*******-****] 1
57 1 52 GLU O 1 63 ASN H . . 1.800 2.245 1.924 2.335 0.535 16 8 "[ *** * -* * .+ 2]" 1
58 1 6 VAL QG 1 47 GLN QG . . 1.800 3.333 3.109 3.536 1.736 15 20 [****-*********+*****] 1
59 1 31 HIS HA 1 34 ILE HB . . 1.800 5.164 4.195 6.028 4.228 19 20 [******************+-] 1
60 1 4 GLY O 1 49 VAL H . . 1.800 2.275 2.194 2.333 0.533 20 5 "[ - . 1* . ** +]" 1
61 1 43 LEU QD 1 44 ALA H . . 1.800 3.838 3.364 4.120 2.320 20 20 [***********-*******+] 1
62 1 18 ILE MD 1 62 ALA MB . . 1.800 3.694 3.355 4.053 2.253 17 20 [******-*********+***] 1
63 1 50 GLU QG 1 66 VAL H . . 1.800 4.112 2.443 4.903 3.103 15 20 [**************+-****] 1
64 1 29 VAL HB 1 62 ALA H . . 1.800 5.909 5.829 5.988 4.188 12 20 [***********+-*******] 1
65 1 6 VAL HB 1 43 LEU QD . . 1.800 4.297 3.887 4.614 2.814 20 20 [-******************+] 1
66 1 7 LYS QG 1 8 TRP H . . 1.800 3.624 3.578 3.708 1.908 18 20 [**-**************+**] 1
67 1 5 ILE H 1 19 THR HA . . 1.800 5.220 5.182 5.252 3.452 14 20 [************-+******] 1
68 1 51 TYR QB 1 53 VAL HA . . 1.800 5.084 5.047 5.133 3.333 19 20 [*********-********+*] 1
69 1 48 THR H 1 68 VAL QG . . 1.800 4.533 3.532 5.607 3.807 4 20 [***+******-*********] 1
70 1 48 THR MG 1 68 VAL HA . . 1.800 4.591 2.513 6.338 4.538 17 20 [**-*************+***] 1
71 1 8 TRP O 1 17 PHE H . . 1.800 2.232 2.194 2.288 0.488 8 0 "[ . 1 . 2]" 1
72 1 6 VAL H 1 47 GLN QB . . 1.800 3.963 3.803 4.073 2.273 15 20 [****-*********+*****] 1
73 1 9 PHE N 1 44 ALA O . . 1.800 3.247 3.185 3.304 1.504 18 20 [*****************+*-] 1
74 1 5 ILE HA 1 18 ILE HB . . 1.800 6.225 6.163 6.261 4.461 10 20 [*********+******-***] 1
75 1 9 PHE H 1 44 ALA O . . 1.800 2.671 2.629 2.698 0.898 12 20 [***********+*******-] 1
76 1 23 GLY H 1 24 SER QB . . 1.800 4.204 4.143 4.622 2.822 9 20 [********+*****-*****] 1
77 1 5 ILE MG 1 46 GLY QA . . 1.800 4.188 4.008 4.350 2.550 15 20 [*******-******+*****] 1
78 1 49 VAL QG 1 68 VAL H . . 1.800 3.195 2.920 3.526 1.726 14 20 [**********-**+******] 1
79 1 6 VAL QG 1 43 LEU QB . . 1.800 3.115 3.026 3.209 1.409 2 20 [*+**********-*******] 1
80 1 54 GLY H 1 55 GLN HA . . 1.800 4.831 4.675 5.038 3.238 20 20 [******************-+] 1
81 1 3 LYS QG 1 50 GLU HA . . 1.800 3.577 2.584 4.203 2.403 18 20 [************-****+**] 1
82 1 50 GLU QB 1 66 VAL H . . 1.800 3.291 2.868 4.381 2.581 17 20 [**-*************+***] 1
83 1 6 VAL H 1 46 GLY H . . 1.800 4.274 4.220 4.299 2.499 1 20 [+*********-*********] 1
84 1 9 PHE QE 1 42 THR MG . . 1.800 6.177 5.780 7.115 5.315 19 20 [***************-**+*] 1
85 1 44 ALA HA 1 46 GLY H . . 1.800 5.777 5.746 5.828 4.028 7 20 [*****-+*************] 1
86 1 6 VAL QG 1 47 GLN QB . . 1.800 2.458 2.167 2.702 0.902 15 17 "[***-.***** ***+** **]" 1
87 1 3 LYS QG 1 50 GLU QG . . 1.800 3.307 1.892 5.751 3.951 20 16 "[******* ** - *****+]" 1
88 1 2 SER QB 1 51 TYR H . . 1.800 3.757 3.095 4.541 2.741 8 20 [*******+***-********] 1
89 1 56 GLY H 1 61 CYS H . . 1.800 4.733 4.305 5.085 3.285 16 20 [***************+*-**] 1
90 1 43 LEU QB 1 47 GLN QG . . 1.800 3.077 2.732 3.445 1.645 8 20 [*******+*********-**] 1
91 1 40 TYR QB 1 42 THR H . . 1.800 5.300 5.152 5.379 3.579 8 20 [*-*****+************] 1
92 1 55 GLN HA 1 60 PRO QB . . 1.800 3.335 2.527 3.725 1.925 10 20 [*********+*-********] 1
93 1 14 GLY QA 1 31 HIS H . . 1.800 3.715 3.560 3.812 2.012 17 20 [**************-*+***] 1
94 1 20 PRO QB 1 22 ASP H . . 1.800 3.057 2.832 3.221 1.421 14 20 [************-+******] 1
95 1 5 ILE H 1 19 THR HB . . 1.800 3.601 3.572 3.616 1.816 16 20 [********-******+****] 1
96 1 9 PHE QB 1 29 VAL QG . . 1.800 5.250 4.988 5.540 3.740 16 20 [*************-*+****] 1
97 1 50 GLU O 1 66 VAL H . . 1.800 2.319 2.157 2.417 0.617 19 17 "[** *.****-****** *+*]" 1
98 1 20 PRO QB 1 23 GLY H . . 1.800 2.601 2.481 2.758 0.958 6 20 [*****+**********-***] 1
99 1 3 LYS QB 1 49 VAL H . . 1.800 4.671 3.963 5.537 3.737 16 20 [***************+***-] 1
100 1 49 VAL QG 1 66 VAL H . . 1.800 3.834 3.680 4.097 2.297 17 20 [-***************+***] 1
101 1 10 ASN O 1 15 PHE H . . 1.800 2.400 2.364 2.455 0.655 1 20 [+*-*****************] 1
102 1 9 PHE QE 1 42 THR HA . . 1.800 5.293 4.978 5.826 4.026 20 20 [***************-***+] 1
103 1 44 ALA MB 1 47 GLN QB . . 1.800 3.439 3.073 3.797 1.997 5 20 [****+******-********] 1
104 1 4 GLY QA 1 21 GLU H . . 1.800 2.541 2.464 2.610 0.810 3 20 [**+**-**************] 1
105 1 7 LYS HA 1 47 GLN H . . 1.800 6.152 6.040 6.220 4.420 7 20 [****-*+*************] 1
106 1 5 ILE H 1 21 GLU H . . 1.800 3.983 3.933 4.103 2.303 20 20 [*****-*************+] 1
107 1 20 PRO HA 1 22 ASP H . . 1.800 3.830 3.689 4.027 2.227 20 20 [*******-***********+] 1
108 1 5 ILE HA 1 48 THR HA . . 1.800 2.482 2.267 2.710 0.910 8 19 [*****-*+******.*****] 1
109 1 12 ASP HA 1 14 GLY H . . 1.800 4.154 4.032 4.265 2.465 17 20 [**************-*+***] 1
110 1 20 PRO QG 1 23 GLY H . . 1.800 4.587 4.475 4.737 2.937 6 20 [*****+**********-***] 1
111 1 6 VAL H 1 49 VAL H . . 1.800 4.079 3.952 4.329 2.529 13 20 [******-*****+*******] 1
112 1 6 VAL HA 1 49 VAL QG . . 1.800 3.987 3.786 4.101 2.301 19 20 [***************-**+*] 1
113 1 6 VAL HB 1 49 VAL H . . 1.800 5.827 5.682 6.194 4.394 13 20 [************+******-] 1
114 1 10 ASN H 1 15 PHE H . . 1.800 4.127 3.979 4.257 2.457 3 20 [**+*************-***] 1
115 1 4 GLY QA 1 49 VAL H . . 1.800 4.550 4.467 4.617 2.817 11 20 [*********-+*********] 1
116 1 47 GLN QG 1 49 VAL QG . . 1.800 2.376 2.235 2.613 0.813 13 16 "[* *******-*+***** 2]" 1
117 1 4 GLY H 1 49 VAL H . . 1.800 3.540 3.422 3.704 1.904 16 20 [*******-*******+****] 1
118 1 5 ILE HA 1 49 VAL QG . . 1.800 3.690 3.460 3.876 2.076 17 20 [***************-+***] 1
119 1 55 GLN HA 1 60 PRO HA . . 1.800 2.457 2.073 3.242 1.442 15 10 "[ * .* *1 **+ **-*]" 1
120 1 3 LYS QB 1 50 GLU HA . . 1.800 2.843 2.062 4.213 2.413 8 10 "[ *. *+ **-**.** 2]" 1
121 1 54 GLY H 1 60 PRO HA . . 1.800 4.099 3.876 4.423 2.623 8 20 [***-***+************] 1
122 1 3 LYS HA 1 51 TYR H . . 1.800 2.983 2.366 3.681 1.881 17 20 [****-***********+***] 1
123 1 3 LYS QB 1 51 TYR H . . 1.800 4.134 3.232 5.512 3.712 8 20 [*******+******-*****] 1
124 1 20 PRO QB 1 24 SER H . . 1.800 1.939 1.914 1.979 0.179 9 0 "[ . 1 . 2]" 1
125 1 20 PRO HA 1 24 SER H . . 1.800 4.828 4.778 4.869 3.069 9 20 [********+********-**] 1
126 1 54 GLY H 1 61 CYS HA . . 1.800 4.723 4.554 4.800 3.000 12 20 [***********+****-***] 1
127 1 22 ASP HA 1 24 SER H . . 1.800 4.679 4.541 4.745 2.945 3 20 [**+*********-*******] 1
128 1 5 ILE HA 1 6 VAL QG . . 1.800 3.444 3.424 3.468 1.668 17 20 [-***************+***] 1
129 1 20 PRO QD 1 26 ASP HA . . 1.800 2.051 2.013 2.177 0.377 16 0 "[ . 1 . 2]" 1
130 1 27 LEU QB 1 61 CYS HA . . 1.800 3.185 2.760 3.670 1.870 20 20 [-******************+] 1
131 1 28 PHE QB 1 61 CYS HA . . 1.800 2.973 2.497 3.480 1.680 1 20 [+-******************] 1
132 1 18 ILE H 1 26 ASP H . . 1.800 6.523 6.439 6.602 4.802 16 20 [********-******+****] 1
133 1 13 LYS QG 1 15 PHE H . . 1.800 4.697 4.477 4.773 2.973 8 20 [*******+*****-******] 1
134 1 29 VAL HA 1 61 CYS QB . . 1.800 4.745 4.375 5.821 4.021 18 20 [*************-***+**] 1
135 1 13 LYS H 1 15 PHE H . . 1.800 3.921 3.742 3.985 2.185 17 20 [****************+**-] 1
136 1 18 ILE HA 1 26 ASP QB . . 1.800 4.990 4.648 5.820 4.020 16 20 [*******-*******+****] 1
137 1 55 GLN HA 1 61 CYS H . . 1.800 3.922 3.444 4.434 2.634 14 20 [****-********+******] 1
138 1 51 TYR QB 1 62 ALA MB . . 1.800 1.987 1.921 2.203 0.403 1 0 "[ . 1 . 2]" 1
139 1 29 VAL HB 1 62 ALA MB . . 1.800 4.321 4.050 4.471 2.671 18 20 [*****************+*-] 1
140 1 28 PHE H 1 62 ALA H . . 1.800 4.182 3.686 4.799 2.999 17 20 [***************-+***] 1
141 1 30 HIS H 1 62 ALA H . . 1.800 5.091 4.133 5.719 3.919 16 20 [***************+***-] 1
142 1 52 GLU H 1 62 ALA HA . . 1.800 3.582 3.353 3.827 2.027 15 20 [******-*******+*****] 1
143 1 9 PHE QB 1 47 GLN QG . . 1.800 4.655 4.455 4.747 2.947 6 20 [****-+**************] 1
144 1 52 GLU QB 1 63 ASN QD . . 1.800 3.233 2.369 4.066 2.266 10 20 [*******-*+**********] 1
145 1 52 GLU QB 1 63 ASN H . . 1.800 3.315 2.947 3.502 1.702 6 20 [*****+*****-********] 1
146 1 19 THR HA 1 26 ASP H . . 1.800 4.843 4.767 4.956 3.156 9 20 [******-*+***********] 1
147 1 52 GLU QB 1 63 ASN QB . . 1.800 3.694 2.300 4.438 2.638 3 20 [**+*************-***] 1
148 1 53 VAL HA 1 63 ASN H . . 1.800 4.464 4.151 4.669 2.869 13 20 [************+-******] 1
149 1 51 TYR HA 1 63 ASN H . . 1.800 4.133 3.814 4.733 2.933 9 20 [********+**-********] 1
150 1 51 TYR QB 1 63 ASN H . . 1.800 2.967 2.479 3.716 1.916 9 20 [********+*******-***] 1
151 1 54 GLY H 1 63 ASN H . . 1.800 4.949 4.481 5.609 3.809 13 20 [*******-****+*******] 1
152 1 51 TYR QB 1 65 VAL HA . . 1.800 3.230 2.642 3.535 1.735 9 20 [********+*******-***] 1
153 1 18 ILE MG 1 27 LEU H . . 1.800 2.207 2.076 2.358 0.558 17 2 "[- . 1 . + 2]" 1
154 1 54 GLY H 1 61 CYS QB . . 1.800 4.265 3.820 4.972 3.172 9 20 [******-*+***********] 1
155 1 49 VAL HB 1 65 VAL QG . . 1.800 2.438 2.045 3.992 2.192 20 12 "[ * *.- **1 * ** ***+]" 1
156 1 51 TYR HA 1 65 VAL HA . . 1.800 3.520 3.259 3.668 1.868 13 20 [**********-*+*******] 1
157 1 9 PHE QE 1 43 LEU QD . . 1.800 2.585 2.271 3.075 1.275 18 17 "[******-**** * .**+**]" 1
158 1 17 PHE HA 1 27 LEU H . . 1.800 4.539 4.333 4.670 2.870 13 20 [**********-*+*******] 1
159 1 17 PHE QB 1 27 LEU H . . 1.800 4.600 4.390 4.828 3.028 16 20 [*******-*******+****] 1
160 1 49 VAL HB 1 67 ALA MB . . 1.800 5.000 4.786 5.301 3.501 19 20 [*************-****+*] 1
161 1 20 PRO QD 1 27 LEU H . . 1.800 3.140 2.946 3.276 1.476 6 20 [*****+***********-**] 1
162 1 47 GLN QE 1 67 ALA MB . . 1.800 3.290 3.110 3.423 1.623 3 20 [**+**********-******] 1
163 1 18 ILE H 1 27 LEU H . . 1.800 2.864 2.657 2.971 1.171 20 20 [**********-********+] 1
164 1 47 GLN QG 1 67 ALA MB . . 1.800 3.507 3.006 3.907 2.107 3 20 [**+**********-******] 1
165 1 50 GLU H 1 67 ALA H . . 1.800 5.058 4.877 5.235 3.435 11 20 [**-*******+*********] 1
166 1 19 THR HA 1 27 LEU H . . 1.800 4.478 4.366 4.670 2.870 9 20 [********+*-*********] 1
167 1 47 GLN QE 1 67 ALA H . . 1.800 6.226 6.073 6.308 4.508 12 20 [***********+*-******] 1
168 1 49 VAL HB 1 67 ALA H . . 1.800 5.119 4.909 5.316 3.516 19 20 [*************-****+*] 1
169 1 49 VAL HA 1 67 ALA MB . . 1.800 4.451 4.236 4.626 2.826 1 20 [+************-******] 1
170 1 49 VAL QG 1 67 ALA HA . . 1.800 2.098 2.034 2.281 0.481 3 0 "[ . 1 . 2]" 1
171 1 49 VAL QG 1 67 ALA H . . 1.800 4.056 3.703 4.277 2.477 3 20 [**+**********-******] 1
172 1 49 VAL QG 1 67 ALA MB . . 1.800 3.145 2.788 3.425 1.625 19 20 [*************-****+*] 1
173 1 49 VAL HA 1 67 ALA HA . . 1.800 2.855 2.610 3.081 1.281 19 20 [*************-****+*] 1
174 1 10 ASN H 1 16 GLY QA . . 1.800 2.787 2.543 3.024 1.224 17 20 [****************+**-] 1
175 1 28 PHE O 1 62 ALA H . . 1.800 2.210 2.033 2.308 0.508 17 2 "[- . 1 . + 2]" 1
176 1 48 THR H 1 68 VAL H . . 1.800 4.513 4.324 4.757 2.957 3 20 [**+*-***************] 1
177 1 5 ILE H 1 19 THR O . . 1.800 2.286 2.261 2.309 0.509 3 1 "[ + . 1 . 2]" 1
178 1 33 GLU QG 1 63 ASN HA . . 1.800 2.890 1.965 4.555 2.755 1 9 "[+** ** 1** . * -]" 1
179 1 20 PRO QD 1 24 SER H . . 1.800 4.105 4.050 4.139 2.339 6 20 [*****+****-*********] 1
180 1 9 PHE QB 1 16 GLY QA . . 1.800 4.050 3.784 4.223 2.423 3 20 [**+**************-**] 1
181 1 9 PHE HA 1 16 GLY QA . . 1.800 2.338 2.249 2.398 0.598 3 17 "[ *+*-******** *** **]" 1
182 1 34 ILE HA 1 65 VAL HB . . 1.800 2.798 2.070 4.699 2.899 16 11 "[ *. * ** **.+**-*]" 1
183 1 50 GLU H 1 66 VAL HB . . 1.800 3.629 3.034 5.018 3.218 11 20 [-*********+*********] 1
184 1 30 HIS H 1 33 GLU H . . 1.800 4.193 3.831 4.601 2.801 20 20 [**********-********+] 1
185 1 64 LYS QB 1 66 VAL H . . 1.800 5.107 4.993 5.401 3.601 15 20 [***-**********+*****] 1
186 1 19 THR MG 1 23 GLY H . . 1.800 4.575 4.323 4.699 2.899 3 20 [**+*********-*******] 1
187 1 18 ILE H 1 26 ASP HA . . 1.800 4.219 4.161 4.285 2.485 7 20 [******+*-***********] 1
188 1 6 VAL QG 1 48 THR H . . 1.800 4.637 4.560 4.738 2.938 8 20 [*******+**-*********] 1
189 1 43 LEU HA 1 48 THR H . . 1.800 6.409 6.274 6.469 4.669 11 20 [**********+********-] 1
190 1 30 HIS H 1 33 GLU QG . . 1.800 3.419 2.891 3.873 2.073 3 20 [**+*-***************] 1
191 1 49 VAL HB 1 67 ALA HA . . 1.800 3.875 3.632 4.069 2.269 13 20 [************+***-***] 1
192 1 47 GLN QE 1 67 ALA HA . . 1.800 3.905 3.664 4.074 2.274 16 20 [-**************+****] 1
193 1 55 GLN H 1 56 GLY H . . 1.800 4.533 4.419 4.618 2.818 3 20 [**+*************-***] 1
194 1 53 VAL HA 1 60 PRO QG . . 1.800 5.656 5.504 5.897 4.097 10 20 [*********+**-*******] 1
195 1 18 ILE H 1 19 THR HA . . 1.800 5.059 5.031 5.086 3.286 16 20 [***************+-***] 1
196 1 15 PHE H 1 31 HIS H . . 1.800 4.714 4.447 4.896 3.096 17 20 [**************-*+***] 1
197 1 20 PRO QD 1 25 LYS H . . 1.800 4.760 4.714 4.851 3.051 9 20 [***-****+***********] 1
198 1 30 HIS H 1 33 GLU QB . . 1.800 2.768 2.321 3.570 1.770 20 20 [***************-***+] 1
199 1 10 ASN QB 1 11 SER H . . 1.800 3.738 3.659 3.832 2.032 20 20 [****************-**+] 1
200 1 4 GLY H 1 51 TYR H . . 1.800 4.429 3.980 4.847 3.047 17 20 [****-***********+***] 1
201 1 30 HIS QB 1 31 HIS H . . 1.800 2.731 2.553 2.948 1.148 20 20 [****-**************+] 1
202 1 50 GLU H 1 67 ALA HA . . 1.800 4.286 4.032 4.504 2.704 19 20 [**-***************+*] 1
203 1 5 ILE HA 1 5 ILE QG . . 1.800 3.324 3.321 3.327 1.527 15 20 [**************+****-] 1
204 1 15 PHE HA 1 29 VAL H . . 1.800 4.953 4.737 5.176 3.376 18 20 [*****************+*-] 1
205 1 21 GLU H 1 23 GLY H . . 1.800 4.120 4.006 4.224 2.424 8 20 [*******+***********-] 1
206 1 9 PHE QB 1 43 LEU HG . . 1.800 4.876 4.348 5.222 3.422 7 20 [******+-************] 1
207 1 16 GLY H 1 28 PHE HA . . 1.800 4.734 4.526 4.948 3.148 18 20 [*****************+*-] 1
208 1 8 TRP H 1 17 PHE QB . . 1.800 3.606 3.401 3.782 1.982 18 20 [***************-*+**] 1
209 1 26 ASP HA 1 27 LEU H . . 1.800 2.218 2.174 2.283 0.483 8 0 "[ . 1 . 2]" 1
210 1 31 HIS QB 1 32 SER H . . 1.800 2.428 2.370 2.541 0.741 5 20 [****+**********-****] 1
211 1 27 LEU H 1 28 PHE H . . 1.800 4.497 4.464 4.516 2.716 16 20 [*****-*********+****] 1
212 1 10 ASN HA 1 13 LYS H . . 1.800 4.212 4.074 4.347 2.547 1 20 [+*-*****************] 1
213 1 5 ILE H 1 18 ILE HA . . 1.800 5.408 5.333 5.501 3.701 20 20 [************-******+] 1
214 1 9 PHE QE 1 43 LEU HG . . 1.800 5.116 4.435 5.685 3.885 18 20 [***********-*****+**] 1
215 1 54 GLY H 1 60 PRO QB . . 1.800 3.456 2.943 3.992 2.192 10 20 [*********+********-*] 1
216 1 6 VAL QG 1 47 GLN HA . . 1.800 4.422 4.274 4.535 2.735 15 20 [**********-***+*****] 1
217 1 16 GLY H 1 29 VAL HB . . 1.800 3.710 3.458 3.995 2.195 9 20 [********+*****-*****] 1
218 1 5 ILE MG 1 19 THR HB . . 1.800 4.859 4.845 4.869 3.069 18 20 [**-**************+**] 1
219 1 43 LEU QD 1 49 VAL HB . . 1.800 3.755 3.434 4.214 2.414 5 20 [****+*********-*****] 1
220 1 30 HIS QB 1 33 GLU QG . . 1.800 3.060 1.944 3.952 2.152 18 11 "[ *. **** **** +-2]" 1
221 1 7 LYS HA 1 18 ILE HA . . 1.800 4.627 4.595 4.665 2.865 1 20 [+*********-*********] 1
222 1 5 ILE HB 1 19 THR HB . . 1.800 4.421 4.350 4.455 2.655 5 20 [****+**************-] 1
223 1 50 GLU QB 1 50 GLU QG . . 1.800 2.108 2.102 2.111 0.311 5 0 "[ . 1 . 2]" 1
224 1 58 LYS QB 1 58 LYS QG . . 1.800 2.103 2.038 2.112 0.312 6 0 "[ . 1 . 2]" 1
225 1 6 VAL HA 1 18 ILE HA . . 1.800 2.011 1.969 2.034 0.234 16 0 "[ . 1 . 2]" 1
226 1 28 PHE QB 1 62 ALA H . . 1.800 3.950 3.737 4.110 2.310 17 20 [*-**************+***] 1
227 1 32 SER H 1 34 ILE H . . 1.800 4.562 4.109 4.745 2.945 13 20 [**********-*+*******] 1
228 1 15 PHE QB 1 30 HIS HA . . 1.800 2.897 2.567 3.167 1.367 17 20 [**************-*+***] 1
229 1 49 VAL H 1 68 VAL H . . 1.800 4.880 4.372 5.105 3.305 1 20 [+*-*****************] 1
230 1 6 VAL HB 1 47 GLN QB . . 1.800 2.594 2.364 2.774 0.974 15 20 [****-*********+*****] 1
231 1 18 ILE QG 1 29 VAL HB . . 1.800 5.818 5.766 5.863 4.063 18 20 [*-***************+**] 1
232 1 9 PHE H 1 16 GLY QA . . 1.800 4.730 4.670 4.798 2.998 3 20 [**+*-***************] 1
233 1 50 GLU QG 1 68 VAL H . . 1.800 5.024 4.516 6.766 4.966 3 20 [**+***************-*] 1
234 1 8 TRP H 1 18 ILE HA . . 1.800 3.959 3.849 4.032 2.232 8 20 [*******+***********-] 1
235 1 20 PRO QG 1 27 LEU H . . 1.800 3.909 3.707 4.167 2.367 8 20 [*******+***********-] 1
236 1 15 PHE QB 1 28 PHE QB . . 1.800 4.348 4.043 4.588 2.788 18 20 [*****************+*-] 1
237 1 33 GLU QG 1 64 LYS H . . 1.800 3.574 2.232 5.450 3.650 1 19 [+*************.-****] 1
238 1 7 LYS H 1 17 PHE H . . 1.800 4.645 4.491 4.814 3.014 20 20 [*******-***********+] 1
239 1 62 ALA H 1 63 ASN H . . 1.800 4.365 4.100 4.459 2.659 17 20 [********-*******+***] 1
240 1 57 GLN QG 1 59 GLY H . . 1.800 5.350 5.198 5.585 3.785 1 20 [+**************-****] 1
241 1 50 GLU QB 1 51 TYR H . . 1.800 3.038 2.824 3.726 1.926 3 20 [**+************-****] 1
242 1 28 PHE H 1 61 CYS QB . . 1.800 4.373 3.817 4.641 2.841 20 20 [***************-***+] 1
243 1 43 LEU H 1 44 ALA H . . 1.800 4.381 4.356 4.429 2.629 17 20 [********-*******+***] 1
244 1 5 ILE HA 1 48 THR H . . 1.800 4.870 4.679 5.061 3.261 16 20 [**************-+****] 1
245 1 3 LYS HA 1 3 LYS QG . . 1.800 2.845 2.317 3.329 1.529 15 20 [*********-****+*****] 1
246 1 5 ILE MG 1 47 GLN HA . . 1.800 5.349 5.197 5.577 3.777 5 20 [****+*********-*****] 1
247 1 4 GLY QA 1 6 VAL H . . 1.800 5.313 5.188 5.355 3.555 3 20 [**+****-************] 1
248 1 15 PHE QB 1 29 VAL H . . 1.800 3.788 3.640 4.029 2.229 17 20 [*****-**********+***] 1
249 1 14 GLY QA 1 31 HIS QB . . 1.800 2.936 2.625 3.105 1.305 17 20 [**************-*+***] 1
250 1 30 HIS QB 1 32 SER H . . 1.800 2.899 2.689 3.050 1.250 20 20 [****-**************+] 1
251 1 49 VAL HA 1 66 VAL H . . 1.800 4.243 4.029 4.611 2.811 17 20 [************-***+***] 1
252 1 65 VAL HB 1 66 VAL H . . 1.800 4.254 3.426 4.351 2.551 16 20 [***************+***-] 1
253 1 58 LYS QD 1 58 LYS QG . . 1.800 2.095 2.040 2.111 0.311 4 0 "[ . 1 . 2]" 1
254 1 8 TRP H 1 9 PHE H . . 1.800 4.072 4.018 4.142 2.342 17 20 [***********-****+***] 1
255 1 55 GLN QB 1 55 GLN QG . . 1.800 2.087 2.027 2.111 0.311 17 0 "[ . 1 . 2]" 1
256 1 3 LYS HA 1 50 GLU QB . . 1.800 3.986 3.247 4.495 2.695 8 20 [*******+********-***] 1
257 1 30 HIS QB 1 33 GLU H . . 1.800 2.778 2.409 2.928 1.128 2 20 [*+********-*********] 1
258 1 20 PRO QB 1 25 LYS H . . 1.800 4.733 4.688 4.782 2.982 13 20 [************+******-] 1
259 1 17 PHE HA 1 29 VAL QG . . 1.800 4.008 3.609 4.296 2.496 16 20 [***************+-***] 1
260 1 5 ILE MG 1 46 GLY H . . 1.800 6.025 5.906 6.159 4.359 3 20 [**+******-**********] 1
261 1 22 ASP QB 1 23 GLY H . . 1.800 3.162 3.008 3.870 2.070 6 20 [*****+********-*****] 1
262 1 13 LYS QB 1 13 LYS QG . . 1.800 2.098 2.039 2.112 0.312 8 0 "[ . 1 . 2]" 1
263 1 6 VAL H 1 19 THR HB . . 1.800 5.617 5.582 5.656 3.856 11 20 [-*********+*********] 1
264 1 28 PHE QB 1 29 VAL H . . 1.800 3.153 3.062 3.229 1.429 18 20 [*****************+*-] 1
265 1 42 THR HB 1 43 LEU H . . 1.800 2.896 2.224 4.147 2.347 2 19 "[*+************** **-]" 1
266 1 56 GLY QA 1 57 GLN H . . 1.800 2.257 2.194 2.304 0.504 1 1 "[+ . 1 . 2]" 1
267 1 17 PHE QB 1 26 ASP QB . . 1.800 2.701 2.546 3.627 1.827 16 20 [***************+-***] 1
268 1 45 ASP HA 1 46 GLY H . . 1.800 2.158 2.131 2.180 0.380 19 0 "[ . 1 . 2]" 1
269 1 55 GLN QG 1 56 GLY H . . 1.800 3.465 2.412 4.482 2.682 9 20 [***-****+***********] 1
270 1 6 VAL QG 1 45 ASP H . . 1.800 5.047 4.962 5.154 3.354 18 20 [***********-*****+**] 1
271 1 27 LEU QB 1 28 PHE H . . 1.800 2.763 2.695 2.980 1.180 11 20 [**-*******+*********] 1
272 1 20 PRO HA 1 25 LYS H . . 1.800 7.511 7.468 7.560 5.760 19 20 [******************+-] 1
273 1 25 LYS H 1 26 ASP H . . 1.800 4.642 4.626 4.657 2.857 20 20 [******************-+] 1
274 1 7 LYS QB 1 17 PHE QB . . 1.800 2.628 2.487 2.821 1.021 18 20 [***************-*+**] 1
275 1 16 GLY H 1 29 VAL QG . . 1.800 4.077 3.926 4.273 2.473 9 20 [********+*****-*****] 1
276 1 8 TRP QB 1 17 PHE H . . 1.800 3.700 3.343 4.793 2.993 18 20 [****-************+**] 1
277 1 12 ASP HA 1 13 LYS H . . 1.800 3.542 3.535 3.548 1.748 5 20 [****+***********-***] 1
278 1 25 LYS H 1 25 LYS QG . . 1.800 2.520 2.000 4.051 2.251 18 4 "[ . 1 - . *+*2]" 1
279 1 52 GLU QB 1 52 GLU QG . . 1.800 2.087 2.028 2.110 0.310 16 0 "[ . 1 . 2]" 1
280 1 3 LYS QG 1 4 GLY H . . 1.800 3.480 2.751 4.119 2.319 13 20 [******-*****+*******] 1
281 1 3 LYS H 1 21 GLU QG . . 1.800 4.093 3.527 5.245 3.445 20 20 [*****-*************+] 1
282 1 13 LYS QB 1 14 GLY H . . 1.800 2.873 2.724 3.140 1.340 20 20 [****************-**+] 1
283 1 42 THR MG 1 43 LEU H . . 1.800 3.591 2.617 3.827 2.027 19 20 [*-****************+*] 1
284 1 6 VAL H 1 47 GLN HA . . 1.800 4.768 4.728 4.835 3.035 8 20 [*******+******-*****] 1
285 1 6 VAL H 1 46 GLY QA . . 1.800 3.913 3.802 3.992 2.192 15 20 [*******-******+*****] 1
286 1 18 ILE H 1 29 VAL HB . . 1.800 4.641 4.497 4.794 2.994 9 20 [-*******+***********] 1
287 1 55 GLN QB 1 56 GLY H . . 1.800 3.087 2.536 3.754 1.954 15 20 [****-*********+*****] 1
288 1 7 LYS QB 1 18 ILE H . . 1.800 4.417 4.338 4.507 2.707 18 20 [***************-*+**] 1
289 1 10 ASN QD 1 13 LYS QG . . 1.800 3.763 3.012 4.289 2.489 20 20 [*************-*****+] 1
290 1 18 ILE H 1 27 LEU O . . 1.800 2.286 2.243 2.327 0.527 9 6 "[* . *+1 *. -* 2]" 1
291 1 6 VAL QG 1 18 ILE QG . . 1.800 2.877 2.815 2.965 1.165 7 20 [******+***********-*] 1
292 1 44 ALA MB 1 47 GLN H . . 1.800 4.162 3.893 4.372 2.572 11 20 [******-***+*********] 1
293 1 9 PHE QE 1 11 SER HA . . 1.800 2.729 2.351 3.054 1.254 16 20 [***************+**-*] 1
294 1 3 LYS QB 1 3 LYS QG . . 1.800 2.109 2.104 2.111 0.311 17 0 "[ . 1 . 2]" 1
295 1 5 ILE HA 1 48 THR HB . . 1.800 5.262 4.445 5.689 3.889 16 20 [*********-*****+****] 1
296 1 6 VAL HA 1 18 ILE HB . . 1.800 3.053 2.954 3.112 1.312 13 20 [************+***-***] 1
297 1 47 GLN QG 1 68 VAL H . . 1.800 4.025 3.836 4.133 2.333 3 20 [**+********-********] 1
298 1 18 ILE H 1 28 PHE HA . . 1.800 4.304 4.201 4.425 2.625 8 20 [*******+***********-] 1
299 1 10 ASN HA 1 12 ASP H . . 1.800 3.517 3.365 3.631 1.831 5 20 [****+**************-] 1
300 1 18 ILE H 1 20 PRO QD . . 1.800 4.787 4.712 4.848 3.048 10 20 [*********+*******-**] 1
301 1 43 LEU HG 1 44 ALA H . . 1.800 4.245 3.696 4.967 3.167 14 20 [*******-*****+******] 1
302 1 8 TRP HA 1 45 ASP HA . . 1.800 2.113 2.017 2.274 0.474 11 0 "[ . 1 . 2]" 1
303 1 19 THR HA 1 26 ASP HA . . 1.800 3.118 3.026 3.290 1.490 9 20 [******-*+***********] 1
304 1 47 GLN QE 1 68 VAL H . . 1.800 3.123 2.830 3.532 1.732 3 20 [-*+*****************] 1
305 1 7 LYS QB 1 17 PHE H . . 1.800 3.917 3.776 4.063 2.263 20 20 [*******-***********+] 1
306 1 29 VAL H 1 30 HIS HA . . 1.800 4.766 4.717 4.798 2.998 12 20 [********-**+********] 1
307 1 17 PHE QB 1 18 ILE H . . 1.800 3.052 2.947 3.147 1.347 16 20 [*******-*******+****] 1
308 1 10 ASN QB 1 13 LYS H . . 1.800 2.564 2.493 2.684 0.884 20 20 [****-**************+] 1
309 1 6 VAL QG 1 18 ILE HA . . 1.800 2.930 2.850 2.994 1.194 16 20 [*************-*+****] 1
310 1 65 VAL H 1 66 VAL H . . 1.800 4.437 4.366 4.474 2.674 17 20 [********-*******+***] 1
311 1 12 ASP QB 1 14 GLY H . . 1.800 4.397 4.314 4.810 3.010 10 20 [*********+-*********] 1
312 1 51 TYR QB 1 66 VAL H . . 1.800 4.472 4.023 4.670 2.870 9 20 [********+*******-***] 1
313 1 57 GLN HA 1 57 GLN QG . . 1.800 2.304 2.230 2.326 0.526 6 13 "[ **.+** **- **** *]" 1
314 1 4 GLY H 1 20 PRO HA . . 1.800 5.210 5.025 5.321 3.521 8 20 [*******+*********-**] 1
315 1 14 GLY QA 1 15 PHE H . . 1.800 2.952 2.949 2.956 1.156 5 20 [*-**+***************] 1
316 1 13 LYS H 1 13 LYS QG . . 1.800 2.347 2.248 2.432 0.632 20 17 "[* *-******** *****+]" 1
317 1 33 GLU HA 1 64 LYS H . . 1.800 4.924 4.514 5.272 3.472 19 20 [*****-************+*] 1
318 1 7 LYS QB 1 8 TRP H . . 1.800 2.430 2.388 2.477 0.677 5 20 [****+**-************] 1
319 1 32 SER H 1 33 GLU H . . 1.800 2.746 2.692 2.859 1.059 20 20 [*****************-*+] 1
320 1 58 LYS QB 1 59 GLY H . . 1.800 3.297 2.926 4.035 2.235 13 20 [*******-****+*******] 1
321 1 61 CYS QB 1 62 ALA H . . 1.800 2.358 2.084 3.214 1.414 13 9 "[ ** ** *- + .* * 2]" 1
322 1 11 SER H 1 12 ASP H . . 1.800 2.669 2.621 2.700 0.900 19 20 [**********-*******+*] 1
323 1 6 VAL HA 1 18 ILE MG . . 1.800 4.306 4.230 4.364 2.564 7 20 [******+*********-***] 1
324 1 47 GLN QG 1 48 THR H . . 1.800 2.873 2.780 2.966 1.166 1 20 [+**************-****] 1
325 1 29 VAL HB 1 30 HIS H . . 1.800 4.176 4.144 4.221 2.421 1 20 [+****-**************] 1
326 1 6 VAL HB 1 43 LEU QB . . 1.800 4.592 4.477 4.680 2.880 9 20 [********+********-**] 1
327 1 10 ASN QB 1 15 PHE H . . 1.800 3.560 3.296 3.819 2.019 1 20 [+*-*****************] 1
328 1 3 LYS QB 1 4 GLY H . . 1.800 3.271 2.797 3.832 2.032 17 20 [****************+*-*] 1
329 1 57 GLN HA 1 58 LYS H . . 1.800 3.544 3.531 3.555 1.755 15 20 [**************+**-**] 1
330 1 63 ASN HA 1 65 VAL H . . 1.800 3.817 3.514 4.199 2.399 9 20 [********+******-****] 1
331 1 5 ILE QG 1 48 THR HA . . 1.800 5.343 5.188 5.529 3.729 11 20 [**********+***-*****] 1
332 1 16 GLY H 1 29 VAL HA . . 1.800 4.993 4.923 5.122 3.322 17 20 [**************-*+***] 1
333 1 16 GLY H 1 30 HIS HA . . 1.800 3.684 3.429 3.987 2.187 20 20 [*****************-*+] 1
334 1 45 ASP QB 1 46 GLY H . . 1.800 3.687 3.410 3.938 2.138 19 20 [******-***********+*] 1
335 1 20 PRO QG 1 25 LYS H . . 1.800 3.666 3.609 3.737 1.937 9 20 [****-***+***********] 1
336 1 15 PHE QB 1 28 PHE HA . . 1.800 4.889 4.745 5.035 3.235 1 20 [+*-*****************] 1
337 1 56 GLY H 1 57 GLN QG . . 1.800 5.679 5.453 5.952 4.152 1 20 [+****-**************] 1
338 1 46 GLY QA 1 47 GLN H . . 1.800 2.950 2.942 2.956 1.156 3 20 [**+********-********] 1
339 1 50 GLU H 1 68 VAL H . . 1.800 4.949 3.996 5.141 3.341 4 20 [**-+****************] 1
340 1 11 SER QB 1 12 ASP H . . 1.800 3.329 2.615 3.548 1.748 20 20 [*************-*****+] 1
341 1 13 LYS QB 1 15 PHE H . . 1.800 2.644 2.564 2.766 0.966 20 20 [*************-*****+] 1
342 1 49 VAL H 1 50 GLU H . . 1.800 4.435 4.398 4.449 2.649 11 20 [**********+*-*******] 1
343 1 22 ASP QB 1 24 SER H . . 1.800 2.956 2.793 3.929 2.129 6 20 [*****+**********-***] 1
344 1 47 GLN QE 1 48 THR H . . 1.800 2.474 2.367 2.554 0.754 17 20 [*************-**+***] 1
345 1 6 VAL HA 1 18 ILE QG . . 1.800 2.168 2.082 2.290 0.490 7 0 "[ . 1 . 2]" 1
346 1 7 LYS QG 1 26 ASP QB . . 1.800 5.796 5.318 6.116 4.316 14 20 [******-******+******] 1
347 1 27 LEU H 1 27 LEU HG . . 1.800 3.083 2.729 4.502 2.702 11 20 [**********+****-****] 1
348 1 9 PHE H 1 45 ASP HA . . 1.800 2.914 2.546 3.309 1.509 18 20 [***********-*****+**] 1
349 1 20 PRO QG 1 24 SER H . . 1.800 3.401 3.357 3.451 1.651 20 20 [****************-**+] 1
350 1 18 ILE H 1 27 LEU QB . . 1.800 4.020 3.810 4.195 2.395 20 20 [**********-********+] 1
351 1 57 GLN QB 1 58 LYS H . . 1.800 2.586 2.542 2.628 0.828 13 20 [*******-****+*******] 1
352 1 11 SER H 1 13 LYS H . . 1.800 4.345 4.280 4.430 2.630 2 20 [*+***********-******] 1
353 1 51 TYR HA 1 66 VAL H . . 1.800 4.507 4.246 4.615 2.815 13 20 [************+***-***] 1
354 1 5 ILE HB 1 19 THR H . . 1.800 5.038 5.019 5.051 3.251 9 20 [********+**********-] 1
355 1 55 GLN HA 1 55 GLN QG . . 1.800 2.570 2.246 3.439 1.639 6 19 "[*****+-********** **]" 1
356 1 49 VAL HA 1 67 ALA H . . 1.800 4.933 4.799 5.055 3.255 19 20 [******-***********+*] 1
357 1 31 HIS HD2 1 42 THR HA . . 1.800 4.904 4.528 5.081 3.281 17 20 [****************+*-*] 1
358 1 21 GLU HA 1 22 ASP H . . 1.800 3.499 3.453 3.549 1.749 20 20 [*******-***********+] 1
359 1 7 LYS QB 1 7 LYS QG . . 1.800 2.111 2.110 2.113 0.313 5 0 "[ . 1 . 2]" 1
360 1 18 ILE HA 1 18 ILE QG . . 1.800 2.324 2.303 2.334 0.534 7 20 [******+*-***********] 1
361 1 6 VAL QG 1 7 LYS H . . 1.800 2.708 2.662 2.748 0.948 11 20 [**********+*****-***] 1
362 1 7 LYS QE 1 7 LYS QG . . 1.800 2.236 2.131 2.314 0.514 6 4 "[ - .+ 1* .* 2]" 1
363 1 22 ASP HA 1 23 GLY H . . 1.800 3.420 3.322 3.459 1.659 17 20 [************-***+***] 1
364 1 6 VAL HA 1 8 TRP H . . 1.800 3.895 3.848 3.933 2.133 7 20 [******+************-] 1
365 1 56 GLY H 1 59 GLY H . . 1.800 3.722 2.934 4.268 2.468 13 20 [*********-**+*******] 1
366 1 18 ILE MD 1 29 VAL HB . . 1.800 4.660 4.539 4.784 2.984 1 20 [+*******-***********] 1
367 1 34 ILE HB 1 66 VAL H . . 1.800 5.778 5.705 5.905 4.105 20 20 [*********-*********+] 1
368 1 18 ILE MD 1 18 ILE QG . . 1.800 1.913 1.904 1.917 0.117 3 0 "[ . 1 . 2]" 1
369 1 18 ILE MG 1 19 THR H . . 1.800 3.754 3.707 3.808 2.008 11 20 [**********+*******-*] 1
370 1 19 THR HA 1 20 PRO QD . . 1.800 2.108 2.096 2.126 0.326 6 0 "[ . 1 . 2]" 1
371 1 43 LEU QB 1 44 ALA H . . 1.800 2.760 2.631 2.904 1.104 6 20 [*****+*********-****] 1
372 1 19 THR MG 1 20 PRO QD . . 1.800 2.956 2.917 3.011 1.211 19 20 [-*****************+*] 1
373 1 13 LYS HA 1 13 LYS QG . . 1.800 2.393 2.266 2.836 1.036 2 19 "[*+********** ******-]" 1
374 1 29 VAL QG 1 30 HIS H . . 1.800 2.549 2.474 2.641 0.841 17 20 [****-***********+***] 1
375 1 43 LEU QB 1 43 LEU QD . . 1.800 1.910 1.865 1.928 0.128 18 0 "[ . 1 . 2]" 1
376 1 13 LYS HA 1 14 GLY H . . 1.800 3.472 3.423 3.496 1.696 17 20 [****************+**-] 1
377 1 64 LYS QB 1 65 VAL H . . 1.800 3.926 3.897 4.012 2.212 9 20 [********+*********-*] 1
378 1 7 LYS HA 1 8 TRP H . . 1.800 3.547 3.540 3.558 1.758 1 20 [+******************-] 1
379 1 12 ASP QB 1 13 LYS H . . 1.800 2.527 2.368 3.282 1.482 10 20 [*********+-*********] 1
380 1 5 ILE H 1 6 VAL H . . 1.800 4.369 4.356 4.384 2.584 11 20 [-*********+*********] 1
381 1 9 PHE QB 1 43 LEU H . . 1.800 4.503 4.303 4.666 2.866 3 20 [**+**************-**] 1
382 1 5 ILE QG 1 19 THR HA . . 1.800 4.651 4.634 4.667 2.867 9 20 [*******-+***********] 1
383 1 17 PHE H 1 18 ILE HA . . 1.800 4.879 4.851 4.897 3.097 16 20 [***************+-***] 1
384 1 9 PHE QB 1 43 LEU QB . . 1.800 2.422 2.129 2.608 0.808 7 16 "[ **** + ********* -*]" 1
385 1 5 ILE QG 1 19 THR HB . . 1.800 2.038 2.027 2.045 0.245 19 0 "[ . 1 . 2]" 1
386 1 33 GLU QB 1 64 LYS H . . 1.800 3.921 2.744 4.582 2.782 9 20 [*****-**+***********] 1
387 1 6 VAL QG 1 46 GLY H . . 1.800 3.094 2.962 3.214 1.414 1 20 [+*-*****************] 1
388 1 17 PHE HA 1 29 VAL HB . . 1.800 4.385 4.048 4.596 2.796 20 20 [-******************+] 1
389 1 6 VAL QG 1 45 ASP HA . . 1.800 3.240 3.083 3.384 1.584 1 20 [+**********-********] 1
390 1 7 LYS HA 1 19 THR H . . 1.800 4.409 4.299 4.496 2.696 19 20 [***************-**+*] 1
391 1 6 VAL H 1 48 THR HA . . 1.800 3.299 3.112 3.566 1.766 8 20 [*******+******-*****] 1
392 1 58 LYS HA 1 59 GLY H . . 1.800 3.304 3.037 3.480 1.680 8 20 [*****-*+************] 1
393 1 65 VAL QG 1 66 VAL H . . 1.800 2.892 2.744 3.591 1.791 20 20 [**********-********+] 1
394 1 27 LEU QB 1 62 ALA H . . 1.800 3.660 3.129 4.486 2.686 20 20 [***************-***+] 1
395 1 48 THR MG 1 49 VAL H . . 1.800 2.856 2.584 3.821 2.021 17 20 [******-*********+***] 1
396 1 6 VAL HB 1 44 ALA H . . 1.800 4.556 4.411 4.699 2.899 3 20 [**+*********-*******] 1
397 1 44 ALA H 1 47 GLN QG . . 1.800 3.120 2.794 3.429 1.629 11 20 [******-***+*********] 1
398 1 8 TRP QB 1 45 ASP H . . 1.800 5.844 4.871 6.181 4.381 3 20 [**+**************-**] 1
399 1 7 LYS H 1 19 THR H . . 1.800 2.794 2.734 2.920 1.120 8 20 [*******+**-*********] 1
400 1 57 GLN HA 1 59 GLY H . . 1.800 4.029 3.579 4.456 2.656 12 20 [***********+***-****] 1
401 1 6 VAL HA 1 19 THR H . . 1.800 2.912 2.836 2.977 1.177 11 20 [**********+**-******] 1
402 1 7 LYS H 1 8 TRP H . . 1.800 2.574 2.551 2.588 0.788 4 20 [***+***-************] 1
403 1 29 VAL HA 1 62 ALA H . . 1.800 3.530 3.043 3.903 2.103 16 20 [***************+***-] 1
404 1 23 GLY H 1 24 SER H . . 1.800 2.232 2.142 2.463 0.663 13 6 "[ .* **1 + .* -]" 1
405 1 21 GLU QB 1 22 ASP H . . 1.800 3.376 2.513 3.686 1.886 8 20 [*******+***********-] 1
406 1 18 ILE HA 1 20 PRO QD . . 1.800 4.966 4.933 4.998 3.198 11 20 [**********+******-**] 1
407 1 64 LYS H 1 65 VAL H . . 1.800 2.813 2.716 2.987 1.187 9 20 [********+*********-*] 1
408 1 23 GLY QA 1 24 SER H . . 1.800 2.934 2.921 2.951 1.151 16 20 [***************+*-**] 1
409 1 63 ASN QB 1 64 LYS H . . 1.800 2.368 2.079 3.309 1.509 14 8 "[* . - * * +* * *]" 1
410 1 15 PHE HA 1 31 HIS H . . 1.800 2.990 2.743 3.243 1.443 5 20 [****+*********-*****] 1
411 1 15 PHE QB 1 16 GLY H . . 1.800 2.160 2.112 2.200 0.400 19 0 "[ . 1 . 2]" 1
412 1 49 VAL HB 1 66 VAL H . . 1.800 3.094 2.870 3.463 1.663 17 20 [-***************+***] 1
413 1 67 ALA MB 1 68 VAL H . . 1.800 2.965 2.826 3.183 1.383 3 20 [**+**********-******] 1
414 1 9 PHE QB 1 45 ASP H . . 1.800 4.427 4.118 4.968 3.168 18 20 [***********-*****+**] 1
415 1 63 ASN HA 1 64 LYS H . . 1.800 2.476 2.283 2.603 0.803 18 19 "[**************-* +**]" 1
416 1 7 LYS HA 1 46 GLY H . . 1.800 4.046 3.970 4.129 2.329 3 20 [-*+*****************] 1
417 1 21 GLU H 1 22 ASP H . . 1.800 2.658 2.616 2.726 0.926 18 20 [**-**************+**] 1
418 1 51 TYR QB 1 52 GLU H . . 1.800 2.349 2.253 2.419 0.619 8 17 "[-******+** ***** **2]" 1
419 1 17 PHE HA 1 29 VAL H . . 1.800 3.646 3.452 3.773 1.973 20 20 [*******-***********+] 1
420 1 56 GLY H 1 60 PRO HA . . 1.800 3.045 2.544 3.463 1.663 10 20 [*********+*-********] 1
421 1 4 GLY QA 1 5 ILE H . . 1.800 2.271 2.226 2.303 0.503 17 2 "[ -. 1 . + 2]" 1
422 1 21 GLU HA 1 23 GLY H . . 1.800 3.772 3.643 3.847 2.047 17 20 [****************+**-] 1
423 1 54 GLY H 1 61 CYS H . . 1.800 2.654 2.436 2.861 1.061 6 20 [*****+***-**********] 1
424 1 7 LYS HA 1 7 LYS QG . . 1.800 2.367 2.324 2.394 0.594 3 20 [**+******-**********] 1
425 1 46 GLY H 1 47 GLN H . . 1.800 2.329 2.247 2.419 0.619 7 16 "[* **.*+*** ****** *-]" 1
426 1 11 SER QB 1 31 HIS QB . . 1.800 3.755 3.609 4.098 2.298 5 20 [****+**-************] 1
427 1 15 PHE HA 1 29 VAL QG . . 1.800 4.560 4.316 4.751 2.951 9 20 [********+*****-*****] 1
428 1 2 SER QB 1 3 LYS H . . 1.800 3.040 2.324 3.990 2.190 19 20 [********-*********+*] 1
429 1 15 PHE HA 1 16 GLY H . . 1.800 2.477 2.449 2.507 0.707 15 20 [**************+*-***] 1
430 1 50 GLU H 1 66 VAL H . . 1.800 2.385 2.167 2.720 0.920 15 9 "[ * . - 1* *+** **]" 1
431 1 6 VAL HB 1 46 GLY QA . . 1.800 3.968 3.832 4.077 2.277 6 20 [**-**+**************] 1
432 1 6 VAL H 1 47 GLN H . . 1.800 3.925 3.834 4.058 2.258 7 20 [******+***-*********] 1
433 1 51 TYR HA 1 52 GLU H . . 1.800 2.363 2.335 2.438 0.638 17 20 [*******-********+***] 1
434 1 16 GLY H 1 29 VAL H . . 1.800 3.104 2.943 3.264 1.464 18 20 [*****************+*-] 1
435 1 5 ILE H 1 19 THR H . . 1.800 3.704 3.613 3.787 1.987 11 20 [******-***+*********] 1
436 1 24 SER QB 1 25 LYS H . . 1.800 2.502 2.250 3.269 1.469 8 14 "[*** .**+ * **.*-***]" 1
437 1 5 ILE HA 1 49 VAL H . . 1.800 3.405 3.264 3.579 1.779 17 20 [******-*********+***] 1
438 1 52 GLU H 1 63 ASN H . . 1.800 2.346 1.982 2.891 1.091 9 9 "[* *-* +1* ** *2]" 1
439 1 61 CYS HA 1 62 ALA H . . 1.800 2.520 2.446 2.618 0.818 6 20 [*****+******-*******] 1
440 1 13 LYS H 1 14 GLY H . . 1.800 2.401 2.365 2.434 0.634 2 20 [*+*****************-] 1
441 1 25 LYS QB 1 26 ASP H . . 1.800 2.903 2.640 3.611 1.811 19 20 [**-***************+*] 1
442 1 45 ASP HA 1 47 GLN H . . 1.800 3.612 3.517 3.662 1.862 20 20 [******-************+] 1
443 1 6 VAL HB 1 45 ASP HA . . 1.800 4.213 4.050 4.296 2.496 18 20 [******-**********+**] 1
444 1 30 HIS HA 1 31 HIS H . . 1.800 2.244 2.161 2.327 0.527 11 2 "[ - 1+ . 2]" 1
445 1 14 GLY H 1 15 PHE H . . 1.800 2.409 2.371 2.506 0.706 20 20 [****************-**+] 1
446 1 29 VAL HA 1 30 HIS H . . 1.800 2.194 2.180 2.204 0.404 14 0 "[ . 1 . 2]" 1
447 1 17 PHE HA 1 28 PHE HA . . 1.800 3.361 3.295 3.439 1.639 16 20 [***************+***-] 1
448 1 6 VAL HA 1 7 LYS H . . 1.800 2.118 2.101 2.150 0.350 8 0 "[ . 1 . 2]" 1
449 1 43 LEU HA 1 47 GLN QE . . 1.800 4.743 4.570 4.859 3.059 14 20 [****-********+******] 1
450 1 22 ASP H 1 23 GLY H . . 1.800 2.598 2.516 2.747 0.947 20 20 [************-******+] 1
451 1 28 PHE H 1 61 CYS HA . . 1.800 2.792 2.472 3.091 1.291 20 20 [************-******+] 1
452 1 64 LYS HA 1 65 VAL H . . 1.800 2.618 2.429 2.754 0.954 16 20 [**************-+****] 1
453 1 7 LYS H 1 18 ILE QG . . 1.800 3.508 3.421 3.595 1.795 7 20 [******+************-] 1
454 1 18 ILE HA 1 19 THR H . . 1.800 2.183 2.151 2.207 0.407 19 0 "[ . 1 . 2]" 1
455 1 28 PHE HA 1 29 VAL H . . 1.800 2.167 2.150 2.189 0.389 20 0 "[ . 1 . 2]" 1
456 1 17 PHE HA 1 18 ILE H . . 1.800 2.211 2.197 2.230 0.430 9 0 "[ . 1 . 2]" 1
457 1 65 VAL HA 1 66 VAL H . . 1.800 2.106 2.086 2.121 0.321 10 0 "[ . 1 . 2]" 1
458 1 5 ILE MG 1 21 GLU HA . . 1.800 4.737 4.615 4.837 3.037 10 20 [*********+*******-**] 1
459 1 7 LYS H 1 18 ILE HA . . 1.800 1.904 1.874 1.927 0.127 1 0 "[ . 1 . 2]" 1
460 1 8 TRP H 1 17 PHE H . . 1.800 3.147 3.046 3.314 1.514 20 20 [******-************+] 1
461 1 24 SER HA 1 25 LYS H . . 1.800 2.426 2.381 2.460 0.660 9 20 [********+*********-*] 1
462 1 48 THR HA 1 49 VAL H . . 1.800 2.168 2.147 2.232 0.432 13 0 "[ . 1 . 2]" 1
463 1 27 LEU HA 1 28 PHE H . . 1.800 2.267 2.221 2.297 0.497 20 0 "[ . 1 . 2]" 1
464 1 43 LEU HA 1 44 ALA H . . 1.800 2.269 2.202 2.306 0.506 3 5 "[ + . * 1*- * 2]" 1
465 1 55 GLN HA 1 56 GLY H . . 1.800 2.209 2.145 2.314 0.514 5 1 "[ + 1 . 2]" 1
466 1 10 ASN QD 1 13 LYS QD . . 1.800 2.800 1.884 5.561 3.761 3 7 "[ *+ .- *1 **. *]" 1
467 1 12 ASP H 1 13 LYS H . . 1.800 2.697 2.660 2.761 0.961 15 20 [**************+****-] 1
468 1 47 GLN HA 1 48 THR H . . 1.800 2.163 2.154 2.173 0.373 10 0 "[ . 1 . 2]" 1
469 1 3 LYS HA 1 4 GLY H . . 1.800 2.183 2.124 2.257 0.457 15 0 "[ . 1 . 2]" 1
470 1 6 VAL HB 1 46 GLY H . . 1.800 2.943 2.833 3.053 1.253 1 20 [+**************-****] 1
471 1 49 VAL HA 1 68 VAL H . . 1.800 2.971 2.174 3.212 1.412 1 19 "[+* ***************-*]" 1
472 1 67 ALA HA 1 68 VAL H . . 1.800 2.173 2.132 2.217 0.417 14 0 "[ . 1 . 2]" 1
473 1 4 GLY H 1 50 GLU HA . . 1.800 3.539 3.222 3.679 1.879 8 20 [*******+*******-****] 1
474 1 8 TRP H 1 17 PHE O . . 1.800 2.270 2.235 2.325 0.525 8 4 "[- . + 1 . ** 2]" 1
475 1 5 ILE HA 1 47 GLN H . . 1.800 5.544 5.376 5.650 3.850 7 20 [******+-************] 1
476 1 25 LYS HA 1 26 ASP H . . 1.800 2.265 2.217 2.313 0.513 3 1 "[ + . 1 . 2]" 1
477 1 34 ILE HA 1 65 VAL H . . 1.800 2.833 2.285 3.503 1.703 20 19 "[ *************-****+]" 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 47
_Distance_constraint_stats_list.Viol_count 940
_Distance_constraint_stats_list.Viol_total 23846.086
_Distance_constraint_stats_list.Viol_max 5.898
_Distance_constraint_stats_list.Viol_rms 1.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 1.2684
_Distance_constraint_stats_list.Viol_average_violations_only 1.2684
_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 28.326 1.401 13 20 [********-***+*******]
1 3 LYS 45.154 5.351 5 17 "[****+* *-** **** ***]"
1 4 GLY 87.515 1.503 11 20 [**********+*********]
1 5 ILE 150.870 2.995 20 20 [**-****************+]
1 6 VAL 37.602 1.193 8 20 [*******+**-*********]
1 7 LYS 27.316 1.148 20 20 [***************-***+]
1 8 TRP 54.691 1.483 8 20 [****-**+************]
1 10 ASN 56.467 1.459 17 20 [****************+***]
1 14 GLY 28.488 1.150 13 20 [************+***-***]
1 15 PHE 27.979 1.459 17 20 [****************+**-]
1 16 GLY 63.164 1.441 9 20 [********+********-**]
1 17 PHE 82.008 1.483 8 20 [*******+*******-****]
1 18 ILE 101.051 3.651 13 20 [**********-*+*******]
1 19 THR 47.939 1.475 3 20 [**+*****************]
1 20 PRO 68.121 2.368 17 20 [*****-**********+***]
1 21 GLU 135.178 4.771 1 20 [+*****-*************]
1 24 SER 78.730 4.771 1 20 [+***************-***]
1 26 ASP 72.266 3.651 13 20 [**********-*+*******]
1 27 LEU 28.785 1.468 9 20 [********+*-*********]
1 28 PHE 25.381 1.464 1 20 [+-******************]
1 29 VAL 63.164 1.441 9 20 [********+********-**]
1 34 ILE 68.120 5.898 6 20 [***-*+**************]
1 35 GLN 46.992 2.677 17 20 [-***************+***]
1 36 SER 68.120 5.898 6 20 [***-*+**************]
1 44 ALA 37.130 1.820 11 20 [*****-****+*********]
1 47 GLN 74.732 1.820 11 20 [**********+*********]
1 48 THR 29.961 1.380 13 20 [**-*********+*******]
1 49 VAL 65.877 1.503 11 20 [**********+*********]
1 50 GLU 59.065 1.520 19 20 [**-***************+*]
1 51 TYR 28.326 1.401 13 20 [********-***+*******]
1 52 GLU 61.032 1.466 16 20 [**-************+****]
1 53 VAL 70.476 5.287 12 20 [********-**+********]
1 54 GLY 63.259 1.478 11 20 [**********+***-*****]
1 55 GLN 70.476 5.287 12 20 [********-**+********]
1 61 CYS 63.259 1.478 11 20 [**********+***-*****]
1 62 ALA 25.381 1.464 1 20 [+-******************]
1 63 ASN 61.032 1.466 16 20 [**-************+****]
1 65 VAL 46.992 2.677 17 20 [-***************+***]
1 66 VAL 59.065 1.520 19 20 [**-***************+*]
1 68 VAL 75.115 5.351 5 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 1 34 ILE MG 1 36 SER QB . . 1.800 5.206 3.597 7.698 5.898 6 20 [***-*+**************] 2
2 1 4 GLY QA 1 20 PRO HA . . 1.800 2.882 2.789 2.961 1.161 3 20 [**+**-**************] 2
3 1 5 ILE H 1 20 PRO HA . . 1.800 4.124 4.088 4.168 2.368 17 20 [****-***********+***] 2
4 1 5 ILE QG 1 21 GLU H . . 1.800 4.622 4.546 4.795 2.995 20 20 [******-************+] 2
5 1 4 GLY O 1 49 VAL N . . 1.800 3.237 3.154 3.303 1.503 11 20 [**********+*-*******] 2
6 1 2 SER O 1 51 TYR H . . 1.800 2.058 1.837 2.249 0.449 8 0 "[ . 1 . 2]" 2
7 1 10 ASN N 1 15 PHE O . . 1.800 3.199 3.122 3.259 1.459 17 20 [****************+**-] 2
8 1 16 GLY O 1 29 VAL H . . 1.800 2.247 2.218 2.286 0.486 5 0 "[ . 1 . 2]" 2
9 1 2 SER O 1 51 TYR N . . 1.800 2.958 2.764 3.201 1.401 13 20 [********-***+*******] 2
10 1 16 GLY O 1 29 VAL N . . 1.800 3.181 3.149 3.241 1.441 9 20 [*****-**+***********] 2
11 1 6 VAL H 1 47 GLN O . . 1.800 1.895 1.865 2.029 0.229 8 0 "[ . 1 . 2]" 2
12 1 6 VAL N 1 47 GLN O . . 1.800 2.849 2.816 2.993 1.193 8 20 [*-*****+************] 2
13 1 6 VAL HB 1 47 GLN H . . 1.800 2.536 2.365 2.713 0.913 1 20 [+*********-*********] 2
14 1 10 ASN O 1 14 GLY H . . 1.800 2.130 1.997 2.261 0.461 20 0 "[ . 1 . 2]" 2
15 1 10 ASN O 1 14 GLY N . . 1.800 2.895 2.816 2.950 1.150 13 20 [************+***-***] 2
16 1 44 ALA H 1 47 GLN H . . 1.800 3.551 3.488 3.620 1.820 11 20 [*****-****+*********] 2
17 1 44 ALA H 1 47 GLN QB . . 1.800 1.906 1.869 1.981 0.181 11 0 "[ . 1 . 2]" 2
18 1 21 GLU QG 1 24 SER H . . 1.800 5.737 5.475 6.571 4.771 1 20 [+***************-***] 2
19 1 48 THR O 1 68 VAL H . . 1.800 2.079 1.864 2.222 0.422 13 0 "[ . 1 . 2]" 2
20 1 48 THR O 1 68 VAL N . . 1.800 3.020 2.800 3.180 1.380 13 20 [**-*********+*******] 2
21 1 4 GLY H 1 49 VAL O . . 1.800 2.321 2.250 2.371 0.571 13 17 "[** *******-*+** ***2]" 2
22 1 4 GLY N 1 49 VAL O . . 1.800 3.136 3.067 3.234 1.434 13 20 [**-*********+*******] 2
23 1 18 ILE HA 1 26 ASP HA . . 1.800 5.413 5.372 5.451 3.651 13 20 [**********-*+*******] 2
24 1 8 TRP N 1 17 PHE O . . 1.800 3.222 3.181 3.283 1.483 8 20 [*******+******-*****] 2
25 1 50 GLU O 1 66 VAL N . . 1.800 3.223 3.106 3.320 1.520 19 20 [****************-*+*] 2
26 1 7 LYS H 1 17 PHE O . . 1.800 2.125 2.036 2.248 0.448 20 0 "[ . 1 . 2]" 2
27 1 7 LYS N 1 17 PHE O . . 1.800 2.841 2.760 2.948 1.148 20 20 [***************-***+] 2
28 1 52 GLU O 1 63 ASN N . . 1.800 3.149 2.826 3.266 1.466 16 20 [*************-*+****] 2
29 1 18 ILE N 1 27 LEU O . . 1.800 3.239 3.186 3.268 1.468 9 20 [********+*-*********] 2
30 1 54 GLY O 1 61 CYS H . . 1.800 2.266 2.079 2.397 0.597 11 10 "[ * * *+ *-** **]" 2
31 1 54 GLY O 1 61 CYS N . . 1.800 3.135 2.979 3.278 1.478 11 20 [*****-****+*********] 2
32 1 53 VAL QG 1 55 GLN QE . . 1.800 5.324 2.591 7.087 5.287 12 20 [********-**+********] 2
33 1 28 PHE O 1 62 ALA N . . 1.800 3.069 2.829 3.264 1.464 1 20 [+-******************] 2
34 1 54 GLY H 1 61 CYS O . . 1.800 2.075 1.827 2.188 0.388 9 0 "[ . 1 . 2]" 2
35 1 54 GLY N 1 61 CYS O . . 1.800 2.887 2.648 3.124 1.324 3 20 [**+*********-*******] 2
36 1 5 ILE O 1 19 THR H . . 1.800 1.823 1.804 1.845 0.045 17 0 "[ . 1 . 2]" 2
37 1 5 ILE O 1 19 THR N . . 1.800 2.742 2.730 2.765 0.965 17 20 [**-*************+***] 2
38 1 52 GLU N 1 63 ASN O . . 1.800 3.095 2.798 3.251 1.451 11 20 [**********+**-******] 2
39 1 16 GLY H 1 29 VAL O . . 1.800 2.026 1.902 2.204 0.404 20 0 "[ . 1 . 2]" 2
40 1 16 GLY N 1 29 VAL O . . 1.800 2.905 2.823 3.049 1.249 20 20 [*****************-*+] 2
41 1 52 GLU H 1 63 ASN O . . 1.800 2.208 1.897 2.333 0.533 10 3 "[ - . +* . 2]" 2
42 1 35 GLN H 1 65 VAL H . . 1.800 4.150 2.958 4.477 2.677 17 20 [-***************+***] 2
43 1 5 ILE N 1 19 THR O . . 1.800 3.232 3.197 3.275 1.475 3 20 [**+****-************] 2
44 1 50 GLU H 1 66 VAL O . . 1.800 2.144 1.906 2.241 0.441 17 0 "[ . 1 . 2]" 2
45 1 50 GLU N 1 66 VAL O . . 1.800 2.987 2.786 3.123 1.323 20 20 [**-****************+] 2
46 1 8 TRP O 1 17 PHE N . . 1.800 3.113 3.081 3.172 1.372 8 20 [****-**+************] 2
47 1 3 LYS QE 1 68 VAL QG . . 1.800 4.058 1.953 7.151 5.351 5 17 "[****+* *-** **** ***]" 2
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