Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486012 | 2knf RC | 16466 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2knf
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 497
_Distance_constraint_stats_list.Viol_count 4794
_Distance_constraint_stats_list.Viol_total 238541.422
_Distance_constraint_stats_list.Viol_max 8.347
_Distance_constraint_stats_list.Viol_rms 1.8456
_Distance_constraint_stats_list.Viol_average_all_restraints 1.1999
_Distance_constraint_stats_list.Viol_average_violations_only 2.4879
_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 6 MET 707.009 5.699 10 20 [********-+**********]
1 7 PHE 376.921 4.031 10 20 [*********+*-********]
1 8 GLY 155.342 3.739 17 20 [****-***********+***]
1 9 ASN 32.053 1.699 17 20 [********-*******+***]
1 10 GLY 322.005 5.699 10 20 [*********+-*********]
1 11 LYS 78.497 4.067 15 20 [***********-**+*****]
1 12 GLY 63.870 3.324 15 20 [*-************+*****]
1 13 TYR 441.771 5.072 17 20 [************-***+***]
1 14 ARG 82.456 3.552 7 20 [******+******-******]
1 15 GLY 52.885 2.007 4 20 [***+*********-******]
1 16 LYS 85.799 1.840 16 20 [-**************+****]
1 17 ARG 706.532 8.223 11 20 [-*********+*********]
1 18 VAL 231.170 5.439 18 20 [****************-+**]
1 19 THR 909.712 5.837 11 20 [****-*****+*********]
1 20 THR 1380.810 7.935 4 20 [***+*-**************]
1 21 VAL 308.458 4.277 4 20 [***+******-*********]
1 22 THR 239.396 3.757 4 20 [***+***********-****]
1 23 GLY 365.977 5.778 10 20 [*******-*+**********]
1 24 THR 241.266 4.230 7 20 [*****-+*************]
1 25 PRO 56.707 3.099 12 20 [***-*******+********]
1 26 CYS 408.737 4.992 12 20 [***-*******+********]
1 27 GLN 475.861 4.787 4 20 [*-*+****************]
1 28 ASP 683.736 5.803 3 20 [**+*********-*******]
1 29 TRP 366.185 5.657 10 20 [******-**+**********]
1 30 ALA 55.435 1.338 3 20 [**+*****************]
1 31 ALA 497.708 5.803 3 20 [**+*************-***]
1 32 GLN 367.488 5.608 13 20 [************+***-***]
1 33 GLU 255.558 3.372 18 20 [***-*************+**]
1 34 PRO 3.333 0.456 20 0 "[ . 1 . 2]"
1 35 HIS 343.835 8.201 6 20 [****-+**************]
1 36 ARG 27.451 0.832 20 11 "[ **-** 1****.* +]"
1 37 HIS 334.147 5.608 13 20 [************+-******]
1 38 SER 28.531 1.505 5 19 "[****+ *******-******]"
1 39 ILE 27.788 1.529 11 20 [*****-****+*********]
1 40 PHE 52.081 2.193 17 20 [***********-****+***]
1 41 THR 34.930 1.909 10 20 [*-*******+**********]
1 42 PRO 83.028 4.400 7 20 [******+***********-*]
1 43 GLU 0.105 0.080 4 0 "[ . 1 . 2]"
1 44 THR 96.597 2.193 17 20 [*****-**********+***]
1 45 ASN 51.992 2.430 14 20 [***********-*+******]
1 47 ARG 30.454 1.290 1 20 [+***************-***]
1 48 ALA 51.466 2.430 14 20 [*********-***+******]
1 49 GLY 22.769 1.290 1 20 [+***************-***]
1 50 LEU 83.028 4.400 7 20 [******+***********-*]
1 51 GLU 330.676 5.657 10 20 [*********+***-******]
1 52 LYS 197.365 4.976 1 20 [+**-****************]
1 53 ASN 527.324 5.123 3 20 [**+**********-******]
1 54 TYR 562.796 5.457 4 20 [***+************-***]
1 55 CYS 474.672 8.005 11 20 [**********+*****-***]
1 56 ARG 240.829 4.402 19 20 [****-*************+*]
1 57 ASN 446.389 4.816 9 20 [****-***+***********]
1 58 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 ASP 24.588 1.437 4 20 [***+**************-*]
1 60 GLY 77.438 2.442 18 20 [**********-******+**]
1 61 ASP 176.449 2.542 7 20 [******+***-*********]
1 62 VAL 24.245 1.242 15 20 [********-*****+*****]
1 63 GLY 61.779 2.026 15 20 [********-*****+*****]
1 64 GLY 134.843 4.816 9 20 [********+****-******]
1 66 TRP 619.290 7.441 15 20 [*****-********+*****]
1 67 CYS 1133.031 8.347 15 20 [**************+****-]
1 68 TYR 807.956 8.201 6 20 [*-***+**************]
1 69 THR 949.434 7.377 8 20 [**-****+************]
1 70 THR 239.387 3.933 3 20 [**+*****************]
1 71 ASN 281.354 5.767 10 20 [**-******+**********]
1 72 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 LYS 373.554 5.767 10 20 [*********+*-********]
1 75 LEU 242.186 7.377 8 20 [*******+********-***]
1 76 TYR 977.486 8.347 15 20 [**************+*-***]
1 77 ASP 991.941 7.935 4 20 [***+***************-]
1 78 TYR 448.096 4.695 15 20 [*******-******+*****]
1 79 CYS 1175.569 8.223 11 20 [****-*****+*********]
1 80 ASP 300.297 7.806 11 20 [**********+***-*****]
1 81 VAL 82.915 2.482 3 20 [**+*-***************]
1 82 PRO 5.199 0.312 5 0 "[ . 1 . 2]"
1 83 GLN 290.944 4.753 5 20 [****+***-***********]
1 84 CYS 231.966 4.595 5 20 [****+***-***********]
1 85 ALA 76.542 0.927 17 20 [*****-**********+***]
1 86 ALA 48.150 1.721 9 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 6 MET H 1 6 MET QB . . 3.002 3.321 3.274 3.355 0.353 2 0 "[ . 1 . 2]" 1
2 1 6 MET H 1 85 ALA H 3.400 . 5.000 5.528 5.440 5.639 0.639 14 12 "[** -.****1 *+.** *2]" 1
3 1 6 MET HA 1 7 PHE QE 3.400 . 5.000 5.936 5.454 6.431 1.431 18 19 "[*** *******-*****+**]" 1
4 1 6 MET QB 1 9 ASN H 3.400 . 5.000 6.603 6.500 6.699 1.699 17 20 [********-*******+***] 1
5 1 6 MET QB 1 10 GLY H 3.400 . 5.000 9.519 9.361 9.648 4.648 1 20 [+**-****************] 1
6 1 7 PHE HA 1 8 GLY H . . 2.616 2.244 2.181 2.293 . 0 0 "[ . 1 . 2]" 1
7 1 7 PHE HA 1 84 CYS H 3.400 . 5.000 7.379 7.277 7.450 2.450 9 20 [********+-**********] 1
8 1 8 GLY H 1 83 GLN QG 3.400 . 5.000 8.453 8.178 8.661 3.661 9 20 [****-***+***********] 1
9 1 14 ARG H 1 14 ARG QB 3.400 . 4.123 2.175 2.133 2.207 . 0 0 "[ . 1 . 2]" 1
10 1 14 ARG HA 1 15 GLY H 3.400 . 5.000 2.193 2.172 2.214 . 0 0 "[ . 1 . 2]" 1
11 1 16 LYS H 1 17 ARG QG 3.400 . 5.000 6.015 5.720 6.386 1.386 8 20 [-******+************] 1
12 1 16 LYS H 1 17 ARG QD 3.400 . 5.000 6.075 4.826 6.840 1.840 16 14 "[*****-* **** *+ *2]" 1
13 1 17 ARG HA 1 19 THR H 3.400 . 5.000 5.898 5.777 5.978 0.978 16 20 [***************+-***] 1
14 1 17 ARG QB 1 79 CYS QB 3.400 . 5.000 13.093 12.840 13.223 8.223 11 20 [**********+-********] 1
15 1 17 ARG QB 1 80 ASP H 3.400 . 4.408 12.037 11.759 12.214 7.806 11 20 [**********+-********] 1
16 1 18 VAL H 1 19 THR MG 3.400 . 5.000 4.999 4.973 5.029 0.029 4 0 "[ . 1 . 2]" 1
17 1 18 VAL H 1 55 CYS H 3.400 . 5.000 7.097 6.993 7.238 2.238 12 20 [**-********+********] 1
18 1 18 VAL HA 1 19 THR H . . 3.376 2.236 2.196 2.267 . 0 0 "[ . 1 . 2]" 1
19 1 19 THR H 1 55 CYS H 3.400 . 5.000 7.481 7.384 7.557 2.557 4 20 [***+********-*******] 1
20 1 19 THR HA 1 19 THR MG 3.400 . 5.000 3.178 3.165 3.189 . 0 0 "[ . 1 . 2]" 1
21 1 19 THR HA 1 20 THR MG 3.400 . 5.000 5.234 4.711 5.761 0.761 14 8 "[ - * 1 *+* ** *]" 1
22 1 19 THR HA 1 24 THR H 3.400 . 5.000 9.039 8.871 9.197 4.197 13 20 [***-********+*******] 1
23 1 19 THR MG 1 23 GLY H 3.400 . 3.898 9.554 9.397 9.676 5.778 10 20 [-********+**********] 1
24 1 19 THR MG 1 24 THR H 3.400 . 4.114 8.219 7.950 8.344 4.230 7 20 [-*****+*************] 1
25 1 19 THR MG 1 25 PRO HA 3.400 . 5.000 7.835 7.609 8.099 3.099 12 20 [***-*******+********] 1
26 1 20 THR H 1 20 THR MG . . 3.008 3.693 3.044 3.927 0.919 18 17 "[-** *****1****** +**]" 1
27 1 20 THR H 1 22 THR H 3.400 . 5.000 6.890 6.776 6.984 1.984 11 20 [**********+********-] 1
28 1 20 THR HA 1 20 THR HG1 3.400 . 5.000 2.967 1.947 3.994 . 0 0 "[ . 1 . 2]" 1
29 1 20 THR HA 1 20 THR MG 3.400 . 5.000 2.326 2.102 3.096 . 0 0 "[ . 1 . 2]" 1
30 1 20 THR HA 1 21 VAL H . . 2.830 2.220 2.172 2.265 . 0 0 "[ . 1 . 2]" 1
31 1 20 THR HB 1 22 THR H 3.400 . 4.871 6.515 5.811 7.823 2.952 10 20 [*********+*****-****] 1
32 1 20 THR HB 1 24 THR H 3.400 . 5.000 4.461 3.266 5.828 0.828 4 3 "[ +. - . * 2]" 1
33 1 20 THR HG1 1 21 VAL HA 3.400 . 5.000 6.189 5.363 6.708 1.708 12 19 "[ *********-+********]" 1
34 1 20 THR HG1 1 21 VAL MG2 3.400 . 5.000 5.847 4.685 6.513 1.513 9 17 "[*** ****+1****-* ***]" 1
35 1 20 THR HG1 1 22 THR H 3.400 . 5.000 8.030 6.786 8.688 3.688 12 20 [-**********+********] 1
36 1 20 THR HG1 1 24 THR H 3.400 . 5.000 6.134 4.529 6.924 1.924 14 14 "[ *- *****1 **+* ***]" 1
37 1 20 THR MG 1 21 VAL H 3.400 . 5.000 2.864 2.434 3.245 . 0 0 "[ . 1 . 2]" 1
38 1 20 THR MG 1 67 CYS H 3.400 . 4.579 10.361 9.433 10.671 6.092 12 20 [***-*******+********] 1
39 1 20 THR MG 1 67 CYS QB 3.400 . 5.000 9.185 8.447 9.521 4.521 1 20 [+**-****************] 1
40 1 20 THR MG 1 69 THR H 3.400 . 5.000 9.042 8.717 9.595 4.595 17 20 [**-*************+***] 1
41 1 20 THR MG 1 69 THR HA 3.400 . 5.000 9.639 9.366 10.155 5.155 10 20 [*********+*-********] 1
42 1 20 THR MG 1 77 ASP H 3.400 . 3.953 11.478 11.124 11.888 7.935 4 20 [***+***-************] 1
43 1 20 THR MG 1 78 TYR H 3.400 . 5.000 8.970 8.665 9.258 4.258 16 20 [************-**+****] 1
44 1 20 THR MG 1 79 CYS HA 3.400 . 5.000 8.903 8.006 9.396 4.396 11 20 [*********-+*********] 1
45 1 21 VAL H 1 23 GLY H 3.400 . 5.000 4.269 4.181 4.436 . 0 0 "[ . 1 . 2]" 1
46 1 21 VAL H 1 80 ASP H 3.400 . 5.000 7.183 7.048 7.269 2.269 20 20 [*********-*********+] 1
47 1 21 VAL HA 1 22 THR H 3.400 . 3.965 2.634 2.580 2.691 . 0 0 "[ . 1 . 2]" 1
48 1 21 VAL HA 1 23 GLY H 3.400 . 3.864 4.096 4.005 4.218 0.354 15 0 "[ . 1 . 2]" 1
49 1 21 VAL HA 1 78 TYR QB 3.400 . 5.000 4.083 3.798 4.391 . 0 0 "[ . 1 . 2]" 1
50 1 21 VAL HA 1 80 ASP QB 3.400 . 5.000 3.604 3.394 3.757 . 0 0 "[ . 1 . 2]" 1
51 1 21 VAL HB 1 22 THR H 3.400 . 4.480 1.954 1.866 1.998 . 0 0 "[ . 1 . 2]" 1
52 1 21 VAL MG2 1 22 THR H 3.400 . 5.000 3.511 3.475 3.550 . 0 0 "[ . 1 . 2]" 1
53 1 21 VAL MG2 1 23 GLY H 3.400 . 5.000 4.025 3.924 4.095 . 0 0 "[ . 1 . 2]" 1
54 1 22 THR H 1 22 THR HA . . 3.078 2.809 2.790 2.845 . 0 0 "[ . 1 . 2]" 1
55 1 22 THR H 1 23 GLY H . . 3.046 2.545 2.435 2.599 . 0 0 "[ . 1 . 2]" 1
56 1 22 THR HA 1 23 GLY H 3.400 . 3.606 3.365 3.322 3.407 . 0 0 "[ . 1 . 2]" 1
57 1 23 GLY H 1 24 THR H . . 2.953 2.165 2.120 2.202 . 0 0 "[ . 1 . 2]" 1
58 1 26 CYS HA 1 27 GLN H . . 2.838 2.136 2.108 2.167 . 0 0 "[ . 1 . 2]" 1
59 1 26 CYS HA 1 70 THR H 3.400 . 4.852 8.675 8.540 8.785 3.933 3 20 [**+*************-***] 1
60 1 26 CYS QB 1 53 ASN QB 3.400 . 5.000 8.250 8.121 8.430 3.430 8 20 [***-***+************] 1
61 1 26 CYS QB 1 69 THR HA 3.400 . 5.000 8.750 8.684 8.835 3.835 18 20 [-****************+**] 1
62 1 26 CYS QB 1 27 GLN H 3.400 . 4.239 3.356 3.174 3.446 . 0 0 "[ . 1 . 2]" 1
63 1 27 GLN H 1 68 TYR H 3.400 . 5.000 7.978 7.893 8.120 3.120 17 20 [*******-********+***] 1
64 1 27 GLN H 1 68 TYR QB 3.400 . 5.000 4.933 4.879 5.014 0.014 17 0 "[ . 1 . 2]" 1
65 1 27 GLN HA 1 70 THR MG 3.400 . 5.000 3.970 3.861 4.080 . 0 0 "[ . 1 . 2]" 1
66 1 27 GLN QB 1 29 TRP H 3.400 . 5.000 5.585 5.512 5.639 0.639 3 20 [**+******-**********] 1
67 1 27 GLN QB 1 31 ALA H 3.400 . 5.000 7.619 7.466 7.783 2.783 3 20 [**+-****************] 1
68 1 27 GLN QB 1 28 ASP H 3.400 . 3.850 2.929 2.821 3.023 . 0 0 "[ . 1 . 2]" 1
69 1 27 GLN QB 1 70 THR HB 3.400 . 5.000 6.100 5.925 6.312 1.312 19 20 [****************-*+*] 1
70 1 28 ASP H 1 31 ALA H 3.400 . 5.000 8.173 8.101 8.286 3.286 3 20 [**+**************-**] 1
71 1 28 ASP HA 1 29 TRP H . . 2.808 2.396 2.375 2.432 . 0 0 "[ . 1 . 2]" 1
72 1 28 ASP HA 1 30 ALA H 3.400 . 5.000 5.829 5.796 5.886 0.886 2 20 [*+*-****************] 1
73 1 28 ASP HA 1 53 ASN QB 3.400 . 5.000 7.484 7.252 7.715 2.715 12 20 [***-*******+********] 1
74 1 28 ASP QB 1 31 ALA MB 3.400 . 5.000 6.912 6.841 6.973 1.973 15 20 [******-*******+*****] 1
75 1 29 TRP H 1 31 ALA MB 3.400 . 5.000 5.666 5.510 5.853 0.853 3 20 [**+***-*************] 1
76 1 29 TRP H 1 52 LYS HA 3.400 . 5.000 9.627 9.178 9.976 4.976 1 20 [+**********-********] 1
77 1 29 TRP H 1 53 ASN HA . . 3.290 6.509 6.306 6.845 3.555 3 20 [**+*****-***********] 1
78 1 29 TRP H 1 53 ASN QB 3.400 . 5.000 6.658 6.390 6.932 1.932 12 20 [***-*******+********] 1
79 1 29 TRP HA 1 30 ALA H 3.400 . 5.000 2.109 2.075 2.132 . 0 0 "[ . 1 . 2]" 1
80 1 31 ALA H 1 33 GLU QB 3.400 . 5.000 8.280 8.201 8.372 3.372 18 20 [***************-*+**] 1
81 1 31 ALA HA 1 32 GLN H 3.400 . 3.560 3.483 3.425 3.530 . 0 0 "[ . 1 . 2]" 1
82 1 32 GLN H 1 32 GLN QB . . 3.007 2.524 2.334 2.884 . 0 0 "[ . 1 . 2]" 1
83 1 32 GLN H 1 33 GLU HA 3.400 . 5.000 5.024 4.929 5.107 0.107 16 0 "[ . 1 . 2]" 1
84 1 32 GLN H 1 33 GLU QB 3.400 . 4.292 6.134 6.048 6.183 1.891 15 20 [*******-******+*****] 1
85 1 32 GLN H 1 33 GLU QG 3.400 . 4.373 5.331 5.244 5.425 1.052 15 20 [*******-******+*****] 1
86 1 32 GLN HA 1 37 HIS H . . 3.318 8.756 8.583 8.926 5.608 13 20 [************+*-*****] 1
87 1 32 GLN QB 1 37 HIS H 3.400 . 4.225 7.888 7.286 8.276 4.051 6 20 [*****+********-*****] 1
88 1 33 GLU H 1 33 GLU QB . . 3.225 2.478 2.424 2.517 . 0 0 "[ . 1 . 2]" 1
89 1 33 GLU QB 1 34 PRO HA 3.400 . 5.000 4.146 4.047 4.274 . 0 0 "[ . 1 . 2]" 1
90 1 33 GLU QB 1 34 PRO QB 3.400 . 5.000 4.176 4.012 4.403 . 0 0 "[ . 1 . 2]" 1
91 1 33 GLU QB 1 36 ARG HA 3.400 . 5.000 5.424 5.240 5.832 0.832 20 4 "[ -. 1 *.* +]" 1
92 1 33 GLU QG 1 34 PRO QB 3.400 . 5.000 5.156 4.929 5.456 0.456 20 0 "[ . 1 . 2]" 1
93 1 35 HIS HA 1 36 ARG H . . 2.754 3.023 2.942 3.126 0.372 14 0 "[ . 1 . 2]" 1
94 1 35 HIS QB 1 37 HIS HD2 3.400 . 5.000 6.923 5.153 9.260 4.260 17 17 "[*** - **********+**2]" 1
95 1 35 HIS QB 1 68 TYR HA 3.400 . 5.000 12.950 12.561 13.201 8.201 6 20 [*****+*************-] 1
96 1 36 ARG H 1 37 HIS QB 3.400 . 5.000 5.457 5.032 5.829 0.829 13 9 "[ ** ** 1*-+ .* *]" 1
97 1 37 HIS H 1 37 HIS QB 3.400 . 5.000 2.579 2.062 2.959 . 0 0 "[ . 1 . 2]" 1
98 1 37 HIS H 1 38 SER H 3.400 . 5.000 4.471 4.413 4.525 . 0 0 "[ . 1 . 2]" 1
99 1 37 HIS HA 1 38 SER H . . 2.659 2.166 2.106 2.217 . 0 0 "[ . 1 . 2]" 1
100 1 37 HIS HA 1 38 SER QB 3.400 . 5.000 4.356 4.288 4.433 . 0 0 "[ . 1 . 2]" 1
101 1 37 HIS QB 1 38 SER H 3.400 . 5.000 3.356 3.099 3.802 . 0 0 "[ . 1 . 2]" 1
102 1 38 SER HA 1 39 ILE H 3.400 . 5.000 2.169 2.101 2.234 . 0 0 "[ . 1 . 2]" 1
103 1 41 THR H 1 44 THR H 3.400 . 5.000 6.746 6.609 6.909 1.909 10 20 [*-*******+**********] 1
104 1 42 PRO HA 1 50 LEU H 3.400 . 5.000 9.151 8.786 9.400 4.400 7 20 [******+***********-*] 1
105 1 47 ARG HA 1 47 ARG QG 3.400 . 5.000 3.411 3.045 3.524 . 0 0 "[ . 1 . 2]" 1
106 1 47 ARG HA 1 47 ARG QD 3.400 . 5.000 3.459 3.409 3.488 . 0 0 "[ . 1 . 2]" 1
107 1 47 ARG QG 1 48 ALA H 3.400 . 4.399 3.964 3.502 4.624 0.225 1 0 "[ . 1 . 2]" 1
108 1 48 ALA HA 1 49 GLY H 3.400 . 3.801 3.423 3.350 3.485 . 0 0 "[ . 1 . 2]" 1
109 1 51 GLU H 1 51 GLU QB 3.400 . 3.439 2.426 2.390 2.472 . 0 0 "[ . 1 . 2]" 1
110 1 51 GLU HA 1 52 LYS H . . 2.452 2.243 2.123 2.496 0.044 12 0 "[ . 1 . 2]" 1
111 1 52 LYS H 1 52 LYS QG 3.400 . 4.068 2.139 1.755 4.059 0.111 16 0 "[ . 1 . 2]" 1
112 1 52 LYS HA 1 52 LYS QG 3.400 . 5.000 3.182 2.323 3.331 . 0 0 "[ . 1 . 2]" 1
113 1 52 LYS HA 1 54 TYR H 3.400 . 4.865 5.713 5.528 5.937 1.072 8 20 [***-***+************] 1
114 1 52 LYS QB 1 54 TYR H . . 3.356 5.145 4.498 5.470 2.114 12 20 [***********+*-******] 1
115 1 52 LYS QB 1 54 TYR QB 3.400 . 5.000 7.072 6.650 7.202 2.202 17 20 [*************-**+***] 1
116 1 52 LYS QG 1 53 ASN H 3.400 . 4.745 4.053 2.114 4.527 . 0 0 "[ . 1 . 2]" 1
117 1 53 ASN HA 1 54 TYR H . . 3.330 3.343 3.215 3.422 0.092 4 0 "[ . 1 . 2]" 1
118 1 54 TYR HA 1 55 CYS H . . 2.598 3.057 2.974 3.126 0.528 4 4 "[ +.* 1* . - 2]" 1
119 1 54 TYR QB 1 55 CYS H 3.400 . 5.000 3.981 3.946 4.010 . 0 0 "[ . 1 . 2]" 1
120 1 55 CYS HA 1 56 ARG H . . 2.983 2.186 2.149 2.209 . 0 0 "[ . 1 . 2]" 1
121 1 56 ARG H 1 57 ASN HA 3.400 . 5.000 5.698 5.638 5.741 0.741 20 20 [****-**************+] 1
122 1 56 ARG H 1 66 TRP HA 3.400 . 5.000 8.368 8.164 8.521 3.521 2 20 [*+************-*****] 1
123 1 57 ASN HA 1 58 PRO QB 3.400 . 5.000 4.059 3.985 4.141 . 0 0 "[ . 1 . 2]" 1
124 1 57 ASN HA 1 60 GLY H 3.400 . 5.000 7.260 7.069 7.442 2.442 18 20 [************-****+**] 1
125 1 57 ASN HA 1 61 ASP H 3.400 . 5.000 7.284 7.209 7.369 2.369 18 20 [***-*************+**] 1
126 1 57 ASN QB 1 60 GLY H 3.400 . 3.963 5.575 5.357 5.863 1.900 9 20 [********+*-*********] 1
127 1 59 ASP QB 1 61 ASP H 3.400 . 3.427 4.656 4.430 4.864 1.437 4 20 [***+**************-*] 1
128 1 62 VAL H 1 62 VAL HA . . 3.106 2.742 2.710 2.810 . 0 0 "[ . 1 . 2]" 1
129 1 62 VAL HA 1 64 GLY H 3.400 . 4.044 3.700 3.598 4.199 0.155 14 0 "[ . 1 . 2]" 1
130 1 66 TRP HA 1 78 TYR HA 3.400 . 5.000 9.459 9.250 9.695 4.695 15 20 [***********-**+*****] 1
131 1 66 TRP HA 1 79 CYS H 3.400 . 3.697 8.420 8.267 8.569 4.872 15 20 [***********-**+*****] 1
132 1 66 TRP HA 1 79 CYS QB 3.400 . 5.000 5.790 5.613 5.924 0.924 5 20 [****+-**************] 1
133 1 67 CYS H 1 67 CYS QB 3.400 . 4.682 3.167 3.122 3.206 . 0 0 "[ . 1 . 2]" 1
134 1 67 CYS H 1 76 TYR HA 3.400 . 5.000 13.178 13.018 13.347 8.347 15 20 [**************+****-] 1
135 1 67 CYS H 1 76 TYR QB 3.400 . 4.962 11.776 11.647 12.089 7.127 15 20 [**************+****-] 1
136 1 67 CYS H 1 77 ASP H 3.400 . 3.463 10.961 10.785 11.309 7.846 15 20 [**************+****-] 1
137 1 67 CYS H 1 78 TYR HA 3.400 . 3.924 8.176 7.983 8.359 4.435 8 20 [*******+***-********] 1
138 1 67 CYS HA 1 68 TYR H . . 3.223 2.637 2.565 2.674 . 0 0 "[ . 1 . 2]" 1
139 1 68 TYR H 1 68 TYR QB 3.400 . 5.000 3.268 3.249 3.286 . 0 0 "[ . 1 . 2]" 1
140 1 68 TYR H 1 76 TYR HA 3.400 . 4.632 9.111 8.983 9.269 4.637 15 20 [**************+****-] 1
141 1 68 TYR HA 1 69 THR H . . 2.947 2.578 2.515 2.600 . 0 0 "[ . 1 . 2]" 1
142 1 68 TYR HA 1 76 TYR H 3.400 . 5.000 10.532 10.368 10.743 5.743 8 20 [**-****+************] 1
143 1 68 TYR HA 1 76 TYR QB 3.400 . 5.000 8.989 8.892 9.150 4.150 15 20 [**************+***-*] 1
144 1 68 TYR HA 1 77 ASP H 3.400 . 3.967 8.292 8.218 8.470 4.503 15 20 [******-*******+*****] 1
145 1 69 THR H 1 76 TYR QB 3.400 . 5.000 7.960 7.889 8.027 3.027 4 20 [-**+****************] 1
146 1 69 THR HA 1 71 ASN H 3.400 . 4.692 6.237 6.161 6.295 1.603 13 20 [**-*********+*******] 1
147 1 71 ASN H 1 74 LYS QD 3.400 . 5.000 10.559 10.272 10.767 5.767 10 20 [*********+********-*] 1
148 1 71 ASN HA 1 72 PRO HA 3.400 . 5.000 4.621 4.569 4.688 . 0 0 "[ . 1 . 2]" 1
149 1 71 ASN HA 1 74 LYS H 3.400 . 5.000 7.106 6.930 7.206 2.206 20 20 [*-*****************+] 1
150 1 72 PRO HA 1 73 ARG QB 3.400 . 5.000 4.676 4.612 4.707 . 0 0 "[ . 1 . 2]" 1
151 1 74 LYS HA 1 74 LYS QD 3.400 . 5.000 2.015 1.905 2.136 . 0 0 "[ . 1 . 2]" 1
152 1 74 LYS HA 1 74 LYS QG 3.400 . 5.000 2.794 2.637 2.971 . 0 0 "[ . 1 . 2]" 1
153 1 74 LYS HA 1 75 LEU H . . 2.822 3.547 3.510 3.569 0.747 1 20 [+***********-*******] 1
154 1 74 LYS QD 1 75 LEU H 3.400 . 5.000 4.985 4.870 5.105 0.105 16 0 "[ . 1 . 2]" 1
155 1 74 LYS QG 1 75 LEU H 3.400 . 5.000 4.129 3.974 4.303 . 0 0 "[ . 1 . 2]" 1
156 1 74 LYS QG 1 76 TYR H 3.400 . 5.000 7.769 7.652 7.864 2.864 16 20 [***************+-***] 1
157 1 76 TYR HA 1 77 ASP QB 3.400 . 5.000 4.694 4.611 4.762 . 0 0 "[ . 1 . 2]" 1
158 1 77 ASP H 1 78 TYR H 3.400 . 4.358 4.358 4.333 4.386 0.028 19 0 "[ . 1 . 2]" 1
159 1 78 TYR H 1 78 TYR QB 3.400 . 5.000 2.808 2.745 2.883 . 0 0 "[ . 1 . 2]" 1
160 1 79 CYS H 1 79 CYS QB 3.400 . 3.680 2.394 2.344 2.450 . 0 0 "[ . 1 . 2]" 1
161 1 79 CYS HA 1 80 ASP H . . 3.077 2.344 2.299 2.405 . 0 0 "[ . 1 . 2]" 1
162 1 79 CYS QB 1 81 VAL H 3.400 . 5.000 5.597 5.506 5.687 0.687 4 20 [***+-***************] 1
163 1 80 ASP H 1 80 ASP HA . . 2.883 2.943 2.939 2.946 0.063 7 0 "[ . 1 . 2]" 1
164 1 80 ASP HA 1 81 VAL H . . 2.696 2.463 2.410 2.516 . 0 0 "[ . 1 . 2]" 1
165 1 80 ASP QB 1 81 VAL H 3.400 . 5.000 2.212 2.144 2.348 . 0 0 "[ . 1 . 2]" 1
166 1 83 GLN HA 1 84 CYS H . . 2.581 2.192 2.120 2.242 . 0 0 "[ . 1 . 2]" 1
167 1 83 GLN QG 1 84 CYS H 3.400 . 5.000 4.368 4.211 4.496 . 0 0 "[ . 1 . 2]" 1
168 1 84 CYS QB 1 85 ALA H . . 3.064 3.866 3.840 3.892 0.828 16 20 [********-******+****] 1
169 1 6 MET H 1 6 MET HA 2.873 . 3.905 2.871 2.848 2.899 . 0 0 "[ . 1 . 2]" 1
170 1 6 MET H 1 83 GLN HA 2.576 . 3.405 8.069 7.950 8.158 4.753 5 20 [****+*******-*******] 1
171 1 6 MET H 1 84 CYS HA 3.261 . 4.591 6.968 6.889 7.052 2.461 6 20 [-****+**************] 1
172 1 6 MET H 1 84 CYS H 2.740 . 3.678 8.188 8.107 8.273 4.595 5 20 [****+***-***********] 1
173 1 6 MET QB 1 7 PHE H 2.722 . 3.648 2.693 2.577 2.797 . 0 0 "[ . 1 . 2]" 1
174 1 6 MET HA 1 7 PHE H 2.268 . 2.911 2.320 2.262 2.413 . 0 0 "[ . 1 . 2]" 1
175 1 7 PHE H 1 7 PHE QB 2.484 . 3.255 2.874 2.828 2.933 . 0 0 "[ . 1 . 2]" 1
176 1 7 PHE H 1 7 PHE HA 2.654 . 3.535 2.934 2.927 2.942 . 0 0 "[ . 1 . 2]" 1
177 1 7 PHE QB 1 8 GLY H 2.713 . 5.000 2.559 2.393 2.764 . 0 0 "[ . 1 . 2]" 1
178 1 8 GLY H 1 83 GLN QB 3.428 . 4.897 8.551 8.476 8.636 3.739 17 20 [*-**************+***] 1
179 1 9 ASN H 1 12 GLY H 2.443 . 8.000 6.256 5.966 6.498 . 0 0 "[ . 1 . 2]" 1
180 1 6 MET HA 1 10 GLY H 3.400 . 5.000 10.575 10.434 10.699 5.699 10 20 [******-**+**********] 1
181 1 7 PHE H 1 10 GLY H 3.176 . 4.437 8.357 8.247 8.468 4.031 10 20 [******-**+**********] 1
182 1 10 GLY H 1 13 TYR H 3.400 . 5.000 5.144 4.686 5.451 0.451 13 0 "[ . 1 . 2]" 1
183 1 11 LYS H 1 13 TYR H 3.400 . 5.000 3.694 3.437 3.897 . 0 0 "[ . 1 . 2]" 1
184 1 11 LYS H 1 57 ASN QB 3.125 . 4.346 8.271 8.111 8.413 4.067 15 20 [***********-**+*****] 1
185 1 6 MET QB 1 13 TYR H 3.363 . 4.777 9.014 8.772 9.341 4.564 17 20 [*********-******+***] 1
186 1 12 GLY H 1 13 TYR H 2.615 . 3.470 2.619 2.470 2.704 . 0 0 "[ . 1 . 2]" 1
187 1 13 TYR H 1 56 ARG HA 2.893 . 8.000 11.751 11.531 11.896 3.896 16 20 [***************+***-] 1
188 1 13 TYR H 1 14 ARG H 3.311 . 4.681 2.544 2.351 2.734 . 0 0 "[ . 1 . 2]" 1
189 1 14 ARG H 1 15 GLY H 2.618 . 3.475 4.328 4.232 4.420 0.945 3 20 [**+**********-******] 1
190 1 15 GLY H 1 16 LYS H 3.131 . 4.356 3.000 2.760 3.254 . 0 0 "[ . 1 . 2]" 1
191 1 16 LYS H 1 17 ARG QB 3.153 . 4.396 5.660 5.498 5.748 1.352 8 20 [*******+***-********] 1
192 1 16 LYS H 1 17 ARG H 2.535 . 3.338 4.249 4.137 4.324 0.986 16 20 [********-******+****] 1
193 1 17 ARG H 1 17 ARG QB 2.496 . 2.812 3.165 3.049 3.311 0.499 17 0 "[ . 1 . 2]" 1
194 1 17 ARG H 1 17 ARG HA 2.562 . 3.383 2.926 2.887 2.949 . 0 0 "[ . 1 . 2]" 1
195 1 17 ARG H 1 18 VAL H 3.257 . 4.583 1.905 1.812 1.980 . 0 0 "[ . 1 . 2]" 1
196 1 17 ARG H 1 55 CYS QB 3.343 . 8.000 4.220 4.064 4.470 . 0 0 "[ . 1 . 2]" 1
197 1 17 ARG H 1 55 CYS H 3.259 . 4.586 7.811 7.680 7.929 3.343 12 20 [**-********+********] 1
198 1 17 ARG HA 1 18 VAL H 2.204 . 2.811 3.090 3.026 3.163 0.352 3 0 "[ . 1 . 2]" 1
199 1 17 ARG QB 1 18 VAL H 3.086 . 3.882 3.986 3.957 4.015 0.133 8 0 "[ . 1 . 2]" 1
200 1 18 VAL H 1 19 THR H 2.252 . 2.886 4.584 4.547 4.612 1.726 12 20 [***********+****-***] 1
201 1 18 VAL H 1 19 THR HB 3.400 . 4.968 7.042 6.984 7.110 2.142 9 20 [****-***+***********] 1
202 1 18 VAL H 1 79 CYS QB 3.804 . 5.613 10.916 10.635 11.052 5.439 18 20 [***********-*****+**] 1
203 1 17 ARG QB 1 19 THR H 3.006 . 4.135 5.903 5.754 6.034 1.899 13 20 [************+***-***] 1
204 1 19 THR H 1 19 THR HB 3.079 . 4.264 3.794 3.768 3.818 . 0 0 "[ . 1 . 2]" 1
205 1 19 THR H 1 19 THR MG 2.664 . 3.551 2.174 2.133 2.210 . 0 0 "[ . 1 . 2]" 1
206 1 19 THR H 1 19 THR HA 2.519 . 3.312 2.935 2.923 2.942 . 0 0 "[ . 1 . 2]" 1
207 1 19 THR H 1 55 CYS QB 3.861 . 5.725 6.005 5.854 6.220 0.495 12 0 "[ . 1 . 2]" 1
208 1 19 THR H 1 79 CYS HA 3.400 . 5.000 10.667 10.436 10.837 5.837 11 20 [**********+-********] 1
209 1 19 THR H 1 79 CYS QB 3.909 . 5.819 10.405 10.199 10.549 4.730 10 20 [*********+*-********] 1
210 1 19 THR HA 1 20 THR H 2.276 . 2.924 2.787 2.712 2.867 . 0 0 "[ . 1 . 2]" 1
211 1 19 THR MG 1 20 THR H 2.905 . 3.960 3.742 3.643 3.830 . 0 0 "[ . 1 . 2]" 1
212 1 19 THR H 1 20 THR H 3.400 . 5.000 2.456 2.312 2.565 . 0 0 "[ . 1 . 2]" 1
213 1 20 THR H 1 23 GLY H 3.106 . 4.312 7.644 7.541 7.717 3.405 15 20 [**************+-****] 1
214 1 20 THR H 1 24 THR H 3.030 . 4.178 6.533 6.357 6.679 2.501 19 20 [-*****************+*] 1
215 1 20 THR H 1 21 VAL H 3.400 . 5.000 4.191 4.057 4.249 . 0 0 "[ . 1 . 2]" 1
216 1 21 VAL H 1 21 VAL HA 2.686 . 3.588 2.849 2.830 2.858 . 0 0 "[ . 1 . 2]" 1
217 1 21 VAL H 1 21 VAL HB 2.606 . 5.000 3.578 3.559 3.602 . 0 0 "[ . 1 . 2]" 1
218 1 21 VAL H 1 21 VAL MG2 2.764 . 3.719 2.233 2.131 2.296 . 0 0 "[ . 1 . 2]" 1
219 1 21 VAL H 1 22 THR H 2.976 . 4.083 4.501 4.464 4.522 0.439 5 0 "[ . 1 . 2]" 1
220 1 21 VAL H 1 77 ASP QB 3.365 . 5.000 9.000 8.758 9.277 4.277 4 20 [***+***-************] 1
221 1 21 VAL H 1 79 CYS HA 2.680 . 3.578 7.611 7.441 7.708 4.130 8 20 [*******+******-*****] 1
222 1 22 THR H 1 22 THR MG 2.290 . 2.945 1.884 1.824 1.975 . 0 0 "[ . 1 . 2]" 1
223 1 21 VAL HB 1 23 GLY H 3.400 . 5.000 2.700 2.504 2.831 . 0 0 "[ . 1 . 2]" 1
224 1 22 THR MG 1 23 GLY H 2.940 . 4.020 2.562 2.431 2.683 . 0 0 "[ . 1 . 2]" 1
225 1 23 GLY H 1 79 CYS HA 3.406 . 8.000 7.283 7.099 7.552 . 0 0 "[ . 1 . 2]" 1
226 1 20 THR MG 1 24 THR H 2.719 . 3.643 3.579 2.781 4.172 0.529 16 4 "[ .- *1* .+ 2]" 1
227 1 27 GLN H 1 27 GLN HA 2.734 . 3.668 2.832 2.808 2.859 . 0 0 "[ . 1 . 2]" 1
228 1 27 GLN H 1 27 GLN QB 2.535 . 3.234 2.490 2.433 2.532 . 0 0 "[ . 1 . 2]" 1
229 1 27 GLN H 1 67 CYS QB 3.872 . 5.000 9.114 8.997 9.264 4.264 17 20 [************-***+***] 1
230 1 27 GLN H 1 69 THR HA 2.493 . 3.270 7.968 7.844 8.057 4.787 4 20 [***+***-************] 1
231 1 27 GLN H 1 70 THR MG 2.785 . 3.755 5.769 5.597 6.008 2.253 10 20 [*******-*+**********] 1
232 1 27 GLN HA 1 28 ASP H 2.122 . 2.685 2.122 2.089 2.152 . 0 0 "[ . 1 . 2]" 1
233 1 27 GLN H 1 28 ASP H 3.400 . 5.000 4.545 4.505 4.592 . 0 0 "[ . 1 . 2]" 1
234 1 28 ASP H 1 28 ASP HA 2.653 . 3.533 2.850 2.833 2.870 . 0 0 "[ . 1 . 2]" 1
235 1 28 ASP H 1 31 ALA MB 2.454 . 3.207 8.838 8.722 9.010 5.803 3 20 [**+***-*************] 1
236 1 28 ASP H 1 53 ASN QB 3.022 . 4.164 8.462 8.234 8.598 4.434 8 20 [***-***+************] 1
237 1 28 ASP H 1 70 THR MG 2.776 . 3.739 4.592 4.505 4.656 0.917 2 20 [*+**********-*******] 1
238 1 28 ASP QB 1 29 TRP H 2.669 . 3.559 3.134 3.108 3.178 . 0 0 "[ . 1 . 2]" 1
239 1 28 ASP H 1 29 TRP H 3.388 . 4.823 4.552 4.538 4.566 . 0 0 "[ . 1 . 2]" 1
240 1 29 TRP H 1 29 TRP HB2 3.174 . 4.433 2.419 2.337 2.549 . 0 0 "[ . 1 . 2]" 1
241 1 29 TRP H 1 54 TYR H 3.400 . 5.000 6.600 6.468 6.775 1.775 3 20 [**+****-************] 1
242 1 29 TRP HB3 1 30 ALA H 2.613 . 8.000 3.541 3.369 3.890 . 0 0 "[ . 1 . 2]" 1
243 1 29 TRP H 1 30 ALA H 2.717 . 3.640 4.394 4.365 4.417 0.777 20 20 [**-****************+] 1
244 1 30 ALA H 1 30 ALA HA 2.400 . 3.120 2.781 2.766 2.803 . 0 0 "[ . 1 . 2]" 1
245 1 28 ASP QB 1 31 ALA H 2.873 . 3.905 6.209 6.166 6.237 2.332 20 20 [****************-**+] 1
246 1 30 ALA HA 1 31 ALA H 3.108 . 4.315 3.442 3.428 3.470 . 0 0 "[ . 1 . 2]" 1
247 1 30 ALA H 1 31 ALA H 2.770 . 3.729 2.586 2.529 2.627 . 0 0 "[ . 1 . 2]" 1
248 1 31 ALA H 1 31 ALA HA 2.838 . 3.845 2.863 2.849 2.882 . 0 0 "[ . 1 . 2]" 1
249 1 31 ALA H 1 31 ALA MB 2.431 . 3.169 2.255 2.237 2.279 . 0 0 "[ . 1 . 2]" 1
250 1 31 ALA H 1 32 GLN H 3.400 . 5.000 2.663 2.571 2.718 . 0 0 "[ . 1 . 2]" 1
251 1 31 ALA H 1 33 GLU H 3.625 . 5.267 6.981 6.929 7.043 1.776 18 20 [*-***************+**] 1
252 1 31 ALA MB 1 32 GLN H 2.079 . 2.619 3.187 3.082 3.286 0.667 8 18 "[****.* +********-***]" 1
253 1 32 GLN H 1 32 GLN HA 2.555 . 3.371 2.936 2.920 2.947 . 0 0 "[ . 1 . 2]" 1
254 1 31 ALA MB 1 33 GLU H 2.247 . 2.878 5.758 5.666 5.850 2.972 9 20 [********+*****-*****] 1
255 1 32 GLN H 1 33 GLU H 2.312 . 2.980 4.462 4.398 4.513 1.533 16 20 [*******-*******+****] 1
256 1 32 GLN HA 1 33 GLU H 3.400 . 5.000 2.267 2.231 2.299 . 0 0 "[ . 1 . 2]" 1
257 1 33 GLU H 1 33 GLU QG 2.620 . 3.478 2.568 2.420 2.810 . 0 0 "[ . 1 . 2]" 1
258 1 32 GLN QB 1 36 ARG H 3.631 . 5.279 5.213 4.707 5.559 0.280 6 0 "[ . 1 . 2]" 1
259 1 34 PRO HA 1 36 ARG H 3.742 . 5.492 2.333 1.932 2.541 0.060 20 0 "[ . 1 . 2]" 1
260 1 35 HIS QB 1 36 ARG H 2.740 . 3.749 3.925 3.791 3.990 0.241 2 0 "[ . 1 . 2]" 1
261 1 32 GLN H 1 37 HIS H 3.400 . 5.000 9.345 9.241 9.482 4.482 2 20 [*+************-*****] 1
262 1 37 HIS H 1 37 HIS HB3 2.442 . 8.000 3.054 2.223 3.615 . 0 0 "[ . 1 . 2]" 1
263 1 37 HIS H 1 37 HIS HB2 2.620 . 8.000 3.138 2.089 3.640 . 0 0 "[ . 1 . 2]" 1
264 1 37 HIS H 1 37 HIS HD2 3.400 . 5.000 2.832 1.752 3.830 0.048 6 0 "[ . 1 . 2]" 1
265 1 37 HIS H 1 38 SER HA 2.720 . 5.000 5.430 5.320 5.518 0.518 9 2 "[ . +1 -. 2]" 1
266 1 37 HIS HB3 1 38 SER H 2.855 . 8.000 3.956 3.482 4.410 . 0 0 "[ . 1 . 2]" 1
267 1 37 HIS HB2 1 38 SER H 2.657 . 8.000 3.793 3.247 4.577 . 0 0 "[ . 1 . 2]" 1
268 1 37 HIS HD2 1 38 SER H 3.400 . 5.000 5.246 3.872 6.505 1.505 5 8 "[* + * *1- *** 2]" 1
269 1 38 SER H 1 38 SER HA 2.544 . 3.353 2.907 2.885 2.927 . 0 0 "[ . 1 . 2]" 1
270 1 38 SER H 1 38 SER QB . . 2.647 3.195 3.144 3.242 0.595 15 19 "[***-* ********+*****]" 1
271 1 39 ILE H 1 40 PHE HA 2.898 . 5.000 5.267 5.189 5.354 0.354 9 0 "[ . 1 . 2]" 1
272 1 39 ILE HA 1 40 PHE H 3.400 . 5.000 2.839 2.735 3.002 . 0 0 "[ . 1 . 2]" 1
273 1 40 PHE H 1 40 PHE HA 2.326 . 3.002 2.879 2.862 2.894 . 0 0 "[ . 1 . 2]" 1
274 1 40 PHE H 1 41 THR H 3.400 . 4.904 4.249 4.137 4.338 . 0 0 "[ . 1 . 2]" 1
275 1 41 THR H 1 41 THR HA 2.721 . 3.647 2.206 2.189 2.220 . 0 0 "[ . 1 . 2]" 1
276 1 39 ILE HA 1 44 THR H 3.965 . 5.930 7.052 6.534 7.459 1.529 11 20 [*****-****+*********] 1
277 1 40 PHE H 1 44 THR H 3.131 . 8.000 7.481 7.076 7.731 . 0 0 "[ . 1 . 2]" 1
278 1 40 PHE HA 1 44 THR H 3.150 . 5.000 6.946 6.670 7.193 2.193 17 20 [**********-*****+***] 1
279 1 43 GLU QB 1 44 THR H 2.632 . 3.498 3.107 2.889 3.334 . 0 0 "[ . 1 . 2]" 1
280 1 44 THR H 1 44 THR HA 2.573 . 3.400 2.921 2.898 2.939 . 0 0 "[ . 1 . 2]" 1
281 1 44 THR H 1 45 ASN HA 3.400 . 5.000 4.910 4.802 5.008 0.008 6 0 "[ . 1 . 2]" 1
282 1 43 GLU QB 1 45 ASN H 3.155 . 5.000 4.932 4.778 5.080 0.080 4 0 "[ . 1 . 2]" 1
283 1 44 THR HA 1 45 ASN H 2.626 . 3.488 3.494 3.435 3.523 0.035 19 0 "[ . 1 . 2]" 1
284 1 45 ASN H 1 45 ASN HA 2.608 . 3.458 2.911 2.895 2.930 . 0 0 "[ . 1 . 2]" 1
285 1 45 ASN HA 1 48 ALA H 3.400 . 5.000 7.189 7.008 7.430 2.430 14 20 [*********-***+******] 1
286 1 47 ARG HA 1 48 ALA H 2.700 . 3.611 3.090 2.855 3.273 . 0 0 "[ . 1 . 2]" 1
287 1 47 ARG HB3 1 48 ALA H 3.093 . 4.289 4.617 4.544 4.678 0.389 9 0 "[ . 1 . 2]" 1
288 1 47 ARG HB2 1 48 ALA H 3.046 . 4.206 4.148 3.721 4.343 0.137 9 0 "[ . 1 . 2]" 1
289 1 48 ALA H 1 48 ALA HA 2.614 . 3.468 2.932 2.916 2.947 . 0 0 "[ . 1 . 2]" 1
290 1 48 ALA H 1 50 LEU H 3.400 . 5.000 3.574 3.315 3.754 . 0 0 "[ . 1 . 2]" 1
291 1 47 ARG HA 1 49 GLY H 2.973 . 4.077 3.937 3.760 4.108 0.031 3 0 "[ . 1 . 2]" 1
292 1 47 ARG QG 1 49 GLY H 3.309 . 4.678 5.643 5.357 5.968 1.290 1 20 [+***************-***] 1
293 1 48 ALA H 1 49 GLY H 2.429 . 3.167 2.006 1.736 2.234 . 0 0 "[ . 1 . 2]" 1
294 1 49 GLY H 1 50 LEU H 2.453 . 3.205 2.187 2.021 2.357 . 0 0 "[ . 1 . 2]" 1
295 1 50 LEU H 1 51 GLU H 3.400 . 5.000 2.726 2.632 2.865 . 0 0 "[ . 1 . 2]" 1
296 1 51 GLU H 1 51 GLU HA 2.678 . 3.574 2.862 2.843 2.884 . 0 0 "[ . 1 . 2]" 1
297 1 51 GLU H 1 52 LYS H 3.400 . 5.000 4.087 3.752 4.348 . 0 0 "[ . 1 . 2]" 1
298 1 51 GLU QB 1 52 LYS H 3.017 . 3.950 3.698 3.451 3.877 . 0 0 "[ . 1 . 2]" 1
299 1 52 LYS H 1 52 LYS QB 2.723 . 3.650 2.935 2.349 3.139 . 0 0 "[ . 1 . 2]" 1
300 1 52 LYS H 1 52 LYS HA 1.999 . 2.499 2.921 2.906 2.936 0.437 20 0 "[ . 1 . 2]" 1
301 1 28 ASP HA 1 53 ASN H 3.400 . 5.000 9.853 9.648 10.123 5.123 3 20 [**+*****-***********] 1
302 1 52 LYS QB 1 53 ASN H 2.329 . 3.007 2.912 2.437 3.414 0.407 20 0 "[ . 1 . 2]" 1
303 1 52 LYS HA 1 53 ASN H 2.948 . 4.035 2.207 2.160 2.287 . 0 0 "[ . 1 . 2]" 1
304 1 52 LYS H 1 53 ASN H 3.400 . 5.000 4.438 4.335 4.535 . 0 0 "[ . 1 . 2]" 1
305 1 53 ASN H 1 53 ASN QB 3.491 . 5.000 3.227 3.119 3.355 . 0 0 "[ . 1 . 2]" 1
306 1 28 ASP HA 1 54 TYR H 3.195 . 5.000 7.221 7.141 7.342 2.342 3 20 [**+****-************] 1
307 1 51 GLU QB 1 54 TYR H 3.651 . 5.000 6.986 6.798 7.261 2.261 2 20 [*+***********-******] 1
308 1 52 LYS QG 1 54 TYR H 3.860 . 5.722 5.083 4.625 6.129 0.407 14 0 "[ . 1 . 2]" 1
309 1 53 ASN QB 1 54 TYR H 3.163 . 4.414 1.738 1.700 1.766 0.225 20 0 "[ . 1 . 2]" 1
310 1 53 ASN H 1 54 TYR H 2.936 . 4.014 4.435 4.331 4.552 0.538 8 3 "[ * . + 1 - . 2]" 1
311 1 54 TYR H 1 54 TYR HB2 2.489 . 8.000 3.857 3.808 3.886 . 0 0 "[ . 1 . 2]" 1
312 1 54 TYR H 1 54 TYR HB3 2.310 . 2.977 3.191 3.080 3.256 0.279 4 0 "[ . 1 . 2]" 1
313 1 17 ARG QB 1 55 CYS H 3.368 . 4.444 5.996 5.801 6.145 1.701 11 20 [******-***+*********] 1
314 1 54 TYR H 1 55 CYS H 3.136 . 5.000 2.016 1.837 2.238 . 0 0 "[ . 1 . 2]" 1
315 1 55 CYS H 1 55 CYS QB 2.333 . 5.000 2.653 2.616 2.700 . 0 0 "[ . 1 . 2]" 1
316 1 55 CYS H 1 79 CYS QB 3.604 . 5.228 13.068 12.873 13.233 8.005 11 20 [**********+***-*****] 1
317 1 55 CYS H 1 56 ARG H 3.400 . 5.000 4.578 4.543 4.614 . 0 0 "[ . 1 . 2]" 1
318 1 56 ARG H 1 56 ARG QB 2.754 . 3.702 2.453 2.400 2.494 . 0 0 "[ . 1 . 2]" 1
319 1 56 ARG H 1 66 TRP QB 2.955 . 8.000 5.731 5.475 5.984 . 0 0 "[ . 1 . 2]" 1
320 1 56 ARG H 1 67 CYS QB 2.946 . 4.031 8.255 8.043 8.433 4.402 19 20 [***-**************+*] 1
321 1 13 TYR H 1 57 ASN H 4.358 . 6.732 10.023 9.832 10.169 3.437 4 20 [***+***************-] 1
322 1 56 ARG HA 1 57 ASN H 2.491 . 3.267 2.271 2.220 2.321 . 0 0 "[ . 1 . 2]" 1
323 1 56 ARG H 1 57 ASN H 3.400 . 5.000 4.625 4.603 4.643 . 0 0 "[ . 1 . 2]" 1
324 1 57 ASN H 1 57 ASN QB 2.866 . 3.893 2.790 2.732 2.821 . 0 0 "[ . 1 . 2]" 1
325 1 58 PRO QB 1 60 GLY H 3.060 . 5.000 4.224 4.081 4.428 . 0 0 "[ . 1 . 2]" 1
326 1 59 ASP HA 1 60 GLY H 2.999 . 4.124 3.449 3.371 3.521 . 0 0 "[ . 1 . 2]" 1
327 1 59 ASP QB 1 60 GLY H 3.508 . 5.046 3.118 2.684 3.516 . 0 0 "[ . 1 . 2]" 1
328 1 57 ASN QB 1 61 ASP H 3.595 . 5.000 6.137 5.993 6.360 1.360 9 20 [********+*-*********] 1
329 1 59 ASP HA 1 61 ASP H 3.400 . 5.000 4.026 3.797 4.185 . 0 0 "[ . 1 . 2]" 1
330 1 60 GLY H 1 61 ASP H 2.798 . 3.777 2.113 2.039 2.184 . 0 0 "[ . 1 . 2]" 1
331 1 61 ASP H 1 62 VAL H 3.400 . 5.000 2.600 2.487 2.728 . 0 0 "[ . 1 . 2]" 1
332 1 62 VAL H 1 64 GLY H 3.400 . 5.000 4.864 4.658 5.041 0.041 7 0 "[ . 1 . 2]" 1
333 1 62 VAL H 1 63 GLY H 2.555 . 3.371 4.573 4.534 4.613 1.242 15 20 [********-*****+*****] 1
334 1 62 VAL HA 1 63 GLY H 2.891 . 3.936 2.189 2.132 2.229 . 0 0 "[ . 1 . 2]" 1
335 1 57 ASN QB 1 64 GLY H 4.169 . 6.342 10.789 10.341 11.158 4.816 9 20 [********+****-******] 1
336 1 63 GLY H 1 64 GLY H 2.537 . 3.341 2.788 2.645 3.328 . 0 0 "[ . 1 . 2]" 1
337 1 66 TRP HA 1 67 CYS H 2.378 . 3.085 2.292 2.224 2.358 . 0 0 "[ . 1 . 2]" 1
338 1 67 CYS H 1 68 TYR HA 3.537 . 5.101 4.674 4.627 4.740 . 0 0 "[ . 1 . 2]" 1
339 1 67 CYS H 1 77 ASP HA 3.400 . 5.000 8.788 8.617 8.949 3.949 8 20 [*******+***********-] 1
340 1 27 GLN QB 1 68 TYR H 3.400 . 5.000 5.484 5.428 5.552 0.552 17 4 "[ - . * 1 *. + 2]" 1
341 1 67 CYS QB 1 68 TYR H 2.787 . 3.682 1.893 1.823 1.964 . 0 0 "[ . 1 . 2]" 1
342 1 67 CYS H 1 68 TYR H 3.400 . 5.000 4.235 4.207 4.275 . 0 0 "[ . 1 . 2]" 1
343 1 68 TYR H 1 68 TYR HB3 2.621 . 3.480 3.461 3.433 3.491 0.011 10 0 "[ . 1 . 2]" 1
344 1 68 TYR H 1 68 TYR HB2 2.727 . 3.656 4.014 3.995 4.031 0.375 8 0 "[ . 1 . 2]" 1
345 1 27 GLN QB 1 69 THR H 3.400 . 5.000 3.388 3.360 3.412 . 0 0 "[ . 1 . 2]" 1
346 1 27 GLN H 1 69 THR H 3.400 . 5.000 6.665 6.612 6.736 1.736 14 20 [**-**********+******] 1
347 1 68 TYR H 1 69 THR H 3.400 . 5.000 4.296 4.279 4.316 . 0 0 "[ . 1 . 2]" 1
348 1 68 TYR HB2 1 69 THR H 2.755 . 3.704 2.166 2.124 2.208 . 0 0 "[ . 1 . 2]" 1
349 1 69 THR H 1 71 ASN H 3.400 . 5.000 6.542 6.454 6.615 1.615 14 20 [**-**********+******] 1
350 1 69 THR H 1 75 LEU HA 2.763 . 3.717 10.933 10.845 11.094 7.377 8 20 [*******+***********-] 1
351 1 69 THR H 1 76 TYR HA 2.525 . 3.322 7.779 7.703 7.848 4.526 9 20 [********+*******-***] 1
352 1 27 GLN H 1 70 THR H 3.400 . 5.000 7.590 7.437 7.674 2.674 3 20 [**+****-************] 1
353 1 27 GLN QB 1 70 THR H 3.400 . 5.000 5.944 5.865 6.049 1.049 3 20 [**+*************-***] 1
354 1 69 THR HA 1 70 THR H 2.759 . 3.710 2.361 2.318 2.393 . 0 0 "[ . 1 . 2]" 1
355 1 70 THR H 1 70 THR MG 2.869 . 3.898 2.132 2.043 2.197 . 0 0 "[ . 1 . 2]" 1
356 1 70 THR H 1 71 ASN H 2.862 . 3.886 4.530 4.484 4.563 0.677 18 20 [**-**************+**] 1
357 1 70 THR HA 1 71 ASN H 2.854 . 3.872 2.256 2.202 2.298 . 0 0 "[ . 1 . 2]" 1
358 1 70 THR HB 1 71 ASN H 3.305 . 4.670 3.048 2.929 3.189 . 0 0 "[ . 1 . 2]" 1
359 1 72 PRO HA 1 74 LYS H 3.286 . 4.636 3.623 3.580 3.688 . 0 0 "[ . 1 . 2]" 1
360 1 73 ARG QG 1 74 LYS H 2.522 . 5.000 4.081 3.240 4.287 . 0 0 "[ . 1 . 2]" 1
361 1 73 ARG HA 1 74 LYS H 2.654 . 3.534 3.297 3.271 3.328 . 0 0 "[ . 1 . 2]" 1
362 1 73 ARG QB 1 74 LYS H 2.876 . 3.910 3.503 3.415 3.716 . 0 0 "[ . 1 . 2]" 1
363 1 74 LYS H 1 74 LYS QG 2.922 . 3.989 2.600 2.551 2.655 . 0 0 "[ . 1 . 2]" 1
364 1 74 LYS H 1 74 LYS QD 2.469 . 3.231 3.813 3.508 4.066 0.835 10 14 "[* * *** *+ -* **** *]" 1
365 1 74 LYS H 1 74 LYS QB 2.466 . 5.000 2.249 2.194 2.337 . 0 0 "[ . 1 . 2]" 1
366 1 74 LYS H 1 75 LEU HA 3.400 . 4.944 5.049 4.971 5.092 0.148 7 0 "[ . 1 . 2]" 1
367 1 74 LYS H 1 75 LEU H 3.213 . 4.503 2.462 2.346 2.556 . 0 0 "[ . 1 . 2]" 1
368 1 74 LYS QB 1 75 LEU H 2.331 . 3.010 2.481 2.237 2.786 . 0 0 "[ . 1 . 2]" 1
369 1 75 LEU H 1 75 LEU HA 2.505 . 3.289 2.927 2.900 2.946 . 0 0 "[ . 1 . 2]" 1
370 1 75 LEU H 1 76 TYR QB 4.278 . 6.565 5.689 5.571 5.767 . 0 0 "[ . 1 . 2]" 1
371 1 69 THR H 1 76 TYR H 3.400 . 5.000 9.362 9.230 9.519 4.519 8 20 [*-*****+************] 1
372 1 74 LYS QB 1 76 TYR H 2.652 . 3.531 5.943 5.815 6.105 2.574 16 20 [**-************+****] 1
373 1 74 LYS HA 1 76 TYR H 3.400 . 4.923 6.649 6.444 6.818 1.895 19 20 [****************-*+*] 1
374 1 75 LEU HA 1 76 TYR H 3.131 . 4.357 2.270 2.132 2.364 . 0 0 "[ . 1 . 2]" 1
375 1 75 LEU H 1 76 TYR H 2.748 . 3.692 4.391 4.292 4.470 0.778 14 20 [*************+**-***] 1
376 1 76 TYR H 1 76 TYR QB 3.381 . 4.810 2.236 2.195 2.274 . 0 0 "[ . 1 . 2]" 1
377 1 67 CYS QB 1 77 ASP H 3.150 . 8.000 6.915 6.729 7.274 . 0 0 "[ . 1 . 2]" 1
378 1 68 TYR H 1 77 ASP H 4.163 . 6.330 7.018 6.888 7.273 0.943 15 20 [**************+****-] 1
379 1 69 THR H 1 77 ASP H 3.161 . 4.410 7.471 7.435 7.530 3.120 15 20 [**************+**-**] 1
380 1 76 TYR QB 1 77 ASP H 2.796 . 3.773 2.533 2.420 2.686 . 0 0 "[ . 1 . 2]" 1
381 1 76 TYR HA 1 77 ASP H 2.379 . 3.087 3.531 3.494 3.570 0.483 19 0 "[ . 1 . 2]" 1
382 1 76 TYR H 1 77 ASP H 3.400 . 5.000 2.462 2.287 2.665 . 0 0 "[ . 1 . 2]" 1
383 1 21 VAL MG2 1 78 TYR H 3.352 . 4.756 3.530 3.214 3.686 . 0 0 "[ . 1 . 2]" 1
384 1 66 TRP HA 1 78 TYR H 3.400 . 5.000 8.861 8.738 9.128 4.128 8 20 [*******+***********-] 1
385 1 77 ASP HA 1 78 TYR H 2.236 . 2.861 2.348 2.272 2.438 . 0 0 "[ . 1 . 2]" 1
386 1 78 TYR H 1 78 TYR HA 2.418 . 3.149 2.884 2.847 2.907 . 0 0 "[ . 1 . 2]" 1
387 1 78 TYR H 1 78 TYR HB3 2.677 . 3.573 3.130 2.998 3.805 0.232 8 0 "[ . 1 . 2]" 1
388 1 66 TRP QB 1 79 CYS H 3.549 . 5.000 8.075 7.937 8.232 3.232 4 20 [***+*******-********] 1
389 1 78 TYR HB3 1 79 CYS H 2.815 . 3.805 3.084 2.051 3.410 . 0 0 "[ . 1 . 2]" 1
390 1 78 TYR HA 1 79 CYS H 2.415 . 3.144 2.547 2.464 2.661 . 0 0 "[ . 1 . 2]" 1
391 1 78 TYR HB2 1 79 CYS H 2.809 . 3.795 3.793 3.522 3.994 0.199 4 0 "[ . 1 . 2]" 1
392 1 79 CYS H 1 81 VAL H 3.400 . 5.000 7.391 7.292 7.482 2.482 3 20 [**+********-********] 1
393 1 21 VAL HA 1 80 ASP H 3.053 . 4.218 4.366 4.231 4.451 0.233 20 0 "[ . 1 . 2]" 1
394 1 79 CYS QB 1 80 ASP H 2.813 . 3.376 2.555 2.465 2.627 . 0 0 "[ . 1 . 2]" 1
395 1 79 CYS H 1 80 ASP H 3.042 . 5.000 4.565 4.537 4.579 . 0 0 "[ . 1 . 2]" 1
396 1 80 ASP H 1 80 ASP HB2 2.456 . 3.210 2.496 2.460 2.547 . 0 0 "[ . 1 . 2]" 1
397 1 80 ASP H 1 80 ASP HB3 2.532 . 3.334 3.686 3.663 3.705 0.371 20 0 "[ . 1 . 2]" 1
398 1 80 ASP H 1 81 VAL H 2.890 . 3.934 4.494 4.476 4.529 0.595 20 20 [**************-****+] 1
399 1 79 CYS HA 1 81 VAL H 3.942 . 5.884 6.482 6.448 6.523 0.639 8 20 [*******+****-*******] 1
400 1 80 ASP HB2 1 81 VAL H 3.224 . 4.523 3.464 3.419 3.517 . 0 0 "[ . 1 . 2]" 1
401 1 80 ASP HB3 1 81 VAL H 3.040 . 8.000 2.238 2.166 2.385 . 0 0 "[ . 1 . 2]" 1
402 1 81 VAL H 1 81 VAL HA 2.764 . 3.719 2.934 2.900 2.942 . 0 0 "[ . 1 . 2]" 1
403 1 7 PHE H 1 84 CYS H 3.400 . 4.929 4.760 4.655 4.845 . 0 0 "[ . 1 . 2]" 1
404 1 7 PHE QB 1 84 CYS H 4.158 . 6.319 6.242 6.036 6.494 0.175 7 0 "[ . 1 . 2]" 1
405 1 82 PRO HA 1 84 CYS H 4.014 . 6.028 6.288 6.204 6.340 0.312 5 0 "[ . 1 . 2]" 1
406 1 83 GLN QB 1 84 CYS H 2.604 . 5.000 2.722 2.613 2.844 . 0 0 "[ . 1 . 2]" 1
407 1 84 CYS H 1 84 CYS HA 2.525 . 3.322 2.850 2.841 2.856 . 0 0 "[ . 1 . 2]" 1
408 1 84 CYS H 1 84 CYS QB 2.374 . 3.079 2.244 2.218 2.261 . 0 0 "[ . 1 . 2]" 1
409 1 83 GLN QB 1 85 ALA H 3.379 . 4.863 4.834 4.757 4.896 0.033 17 0 "[ . 1 . 2]" 1
410 1 83 GLN HA 1 85 ALA H 3.350 . 4.753 5.603 5.488 5.680 0.927 17 20 [*****-**********+***] 1
411 1 84 CYS H 1 85 ALA H 2.788 . 3.759 4.336 4.273 4.372 0.613 17 20 [*****-**********+***] 1
412 1 85 ALA H 1 86 ALA H 3.192 . 4.466 2.406 2.380 2.442 . 0 0 "[ . 1 . 2]" 1
413 1 85 ALA H 1 86 ALA HA 3.554 . 5.133 5.089 5.074 5.118 . 0 0 "[ . 1 . 2]" 1
414 1 84 CYS QB 1 86 ALA H 3.681 . 5.000 4.439 4.396 4.470 . 0 0 "[ . 1 . 2]" 1
415 1 85 ALA HA 1 86 ALA H 2.160 . 2.743 3.519 3.509 3.526 0.783 18 20 [******-**********+**] 1
416 1 86 ALA H 1 86 ALA MB 2.319 . 2.991 2.306 2.273 2.387 . 0 0 "[ . 1 . 2]" 1
417 1 86 ALA H 1 86 ALA HA 2.774 . 3.736 2.913 2.893 2.953 . 0 0 "[ . 1 . 2]" 1
418 1 6 MET HA 1 13 TYR H 3.400 . 5.000 9.751 9.544 10.072 5.072 17 20 [****************+**-] 1
419 1 6 MET HA 1 84 CYS H 3.400 . 5.000 5.669 5.475 5.890 0.890 5 19 "[****+***-*** *******]" 1
420 1 6 MET HA 1 85 ALA H 3.400 . 5.000 4.248 4.095 4.402 . 0 0 "[ . 1 . 2]" 1
421 1 6 MET QB 1 8 GLY H 3.400 . 5.000 5.660 5.551 5.752 0.752 17 20 [****-***********+***] 1
422 1 7 PHE H 1 7 PHE QE 3.400 . 5.000 4.360 3.889 4.637 . 0 0 "[ . 1 . 2]" 1
423 1 7 PHE H 1 12 GLY H 3.400 . 5.000 8.194 7.909 8.324 3.324 15 20 [*-************+*****] 1
424 1 7 PHE H 1 13 TYR H 3.400 . 5.000 8.216 7.975 8.452 3.452 17 20 [*********-******+***] 1
425 1 7 PHE HA 1 10 GLY H 3.400 . 5.000 6.909 6.785 7.040 2.040 17 20 [**********-*****+***] 1
426 1 7 PHE QB 1 10 GLY H 3.400 . 5.000 4.919 4.893 4.937 . 0 0 "[ . 1 . 2]" 1
427 1 7 PHE QE 1 14 ARG H 3.400 . 5.000 8.269 7.997 8.552 3.552 7 20 [******+**********-**] 1
428 1 8 GLY H 1 9 ASN H 3.400 . 5.000 4.066 3.980 4.179 . 0 0 "[ . 1 . 2]" 1
429 1 8 GLY H 1 85 ALA H 3.400 . 5.000 4.557 4.418 4.657 . 0 0 "[ . 1 . 2]" 1
430 1 9 ASN H 1 10 GLY H 3.400 . 5.000 4.303 4.228 4.364 . 0 0 "[ . 1 . 2]" 1
431 1 13 TYR H 1 57 ASN QB 3.400 . 5.000 7.666 7.528 7.785 2.785 16 20 [************-**+****] 1
432 1 15 GLY H 1 17 ARG H 3.400 . 5.000 6.791 6.589 7.007 2.007 4 20 [***+*-**************] 1
433 1 17 ARG H 1 54 TYR HA 3.400 . 5.000 10.346 10.196 10.457 5.457 4 20 [**-+****************] 1
434 1 19 THR H 1 20 THR MG 3.400 . 5.000 4.414 3.950 4.891 . 0 0 "[ . 1 . 2]" 1
435 1 19 THR H 1 80 ASP H 3.400 . 5.000 9.085 8.819 9.212 4.212 10 20 [*********+*-********] 1
436 1 19 THR HA 1 23 GLY H 3.400 . 5.000 10.007 9.859 10.088 5.088 13 20 [***-********+*******] 1
437 1 20 THR H 1 20 THR HG1 3.400 . 5.000 3.274 2.688 4.719 . 0 0 "[ . 1 . 2]" 1
438 1 20 THR H 1 77 ASP QB 3.400 . 5.000 10.446 10.254 10.785 5.785 15 20 [**************+***-*] 1
439 1 20 THR H 1 79 CYS HA 3.400 . 5.000 8.480 8.321 8.596 3.596 14 20 [*************+-*****] 1
440 1 20 THR HA 1 22 THR H 3.400 . 5.000 6.448 6.418 6.482 1.482 1 20 [+************-******] 1
441 1 20 THR HB 1 21 VAL H 3.400 . 5.000 3.554 2.897 4.420 . 0 0 "[ . 1 . 2]" 1
442 1 20 THR HB 1 23 GLY H 3.400 . 5.000 6.239 5.129 7.632 2.632 10 13 "[ ** *- + **** ****]" 1
443 1 20 THR HG1 1 21 VAL H 3.400 . 5.000 4.554 3.185 5.163 0.163 9 0 "[ . 1 . 2]" 1
444 1 20 THR HG1 1 23 GLY H 3.400 . 5.000 7.834 6.398 8.550 3.550 12 20 [***********+****-***] 1
445 1 20 THR MG 1 79 CYS H 3.400 . 5.000 8.671 7.963 9.264 4.264 16 20 [*********-*****+****] 1
446 1 21 VAL H 1 24 THR H 3.400 . 5.000 3.460 3.385 3.561 . 0 0 "[ . 1 . 2]" 1
447 1 21 VAL H 1 78 TYR H 3.400 . 5.000 7.339 7.038 7.543 2.543 18 20 [*******-*********+**] 1
448 1 22 THR H 1 77 ASP QB 3.400 . 5.000 8.538 8.181 8.757 3.757 4 20 [***+***-************] 1
449 1 22 THR H 1 79 CYS HA 3.400 . 5.000 4.898 4.823 5.039 0.039 1 0 "[ . 1 . 2]" 1
450 1 22 THR HA 1 24 THR H 3.400 . 5.000 3.710 3.598 3.762 . 0 0 "[ . 1 . 2]" 1
451 1 22 THR MG 1 24 THR H 3.400 . 5.000 4.272 4.138 4.355 . 0 0 "[ . 1 . 2]" 1
452 1 26 CYS HA 1 68 TYR H 3.400 . 5.000 9.701 9.462 9.816 4.816 12 20 [*********-*+********] 1
453 1 26 CYS QB 1 68 TYR H 3.400 . 5.000 9.913 9.793 9.992 4.992 12 20 [*********-*+********] 1
454 1 28 ASP H 1 28 ASP QB 3.400 . 5.000 2.189 2.172 2.202 . 0 0 "[ . 1 . 2]" 1
455 1 28 ASP H 1 30 ALA H 3.400 . 5.000 6.189 6.095 6.338 1.338 3 20 [**+*****-***********] 1
456 1 28 ASP H 1 53 ASN HA 3.400 . 5.000 9.438 9.253 9.674 4.674 3 20 [**+-****************] 1
457 1 28 ASP QB 1 30 ALA H 3.400 . 5.000 4.934 4.901 4.994 . 0 0 "[ . 1 . 2]" 1
458 1 29 TRP H 1 29 TRP QB 3.400 . 5.000 2.347 2.244 2.501 . 0 0 "[ . 1 . 2]" 1
459 1 29 TRP H 1 31 ALA H 3.400 . 5.000 5.137 5.094 5.187 0.187 15 0 "[ . 1 . 2]" 1
460 1 29 TRP QB 1 30 ALA H 3.400 . 5.000 3.375 3.231 3.623 . 0 0 "[ . 1 . 2]" 1
461 1 29 TRP QB 1 51 GLU H 3.400 . 5.000 10.064 9.657 10.657 5.657 10 20 [*********+********-*] 1
462 1 33 GLU HA 1 36 ARG H 3.400 . 5.000 4.216 4.064 4.455 . 0 0 "[ . 1 . 2]" 1
463 1 35 HIS HD2 1 69 THR H 3.400 . 5.000 8.534 8.331 8.786 3.786 8 20 [*******+*******-****] 1
464 1 35 HIS HD2 1 75 LEU H 3.400 . 5.000 8.341 7.696 8.723 3.723 16 20 [***************+**-*] 1
465 1 40 PHE HA 1 41 THR H 3.400 . 5.000 2.257 2.162 2.363 . 0 0 "[ . 1 . 2]" 1
466 1 40 PHE HA 1 45 ASN H 3.400 . 5.000 5.391 5.157 5.698 0.698 17 4 "[ . * * - . + 2]" 1
467 1 43 GLU HA 1 45 ASN H 3.400 . 5.000 4.523 4.310 4.664 . 0 0 "[ . 1 . 2]" 1
468 1 47 ARG QB 1 48 ALA H 3.400 . 5.000 3.863 3.567 3.999 . 0 0 "[ . 1 . 2]" 1
469 1 47 ARG QB 1 49 GLY H 3.400 . 5.000 5.168 4.969 5.387 0.387 9 0 "[ . 1 . 2]" 1
470 1 47 ARG QD 1 48 ALA H 3.400 . 5.000 3.221 2.939 3.609 . 0 0 "[ . 1 . 2]" 1
471 1 48 ALA HA 1 50 LEU H 3.400 . 5.000 3.839 3.576 4.102 . 0 0 "[ . 1 . 2]" 1
472 1 51 GLU H 1 54 TYR H 3.400 . 5.000 9.480 9.058 9.911 4.911 2 20 [*+*-****************] 1
473 1 51 GLU H 1 54 TYR QB 3.400 . 5.000 10.000 9.730 10.237 5.237 2 20 [*+****************-*] 1
474 1 53 ASN H 1 54 TYR HA 3.400 . 5.000 5.494 5.378 5.574 0.574 4 6 "[* +. * 1 -* * 2]" 1
475 1 53 ASN H 1 54 TYR QB 3.400 . 5.000 5.973 5.927 6.043 1.043 20 20 [********-**********+] 1
476 1 54 TYR H 1 54 TYR QB 3.400 . 5.000 3.046 2.957 3.099 . 0 0 "[ . 1 . 2]" 1
477 1 55 CYS H 1 67 CYS QB 3.400 . 5.000 10.799 10.580 10.979 5.979 11 20 [***-******+*********] 1
478 1 61 ASP H 1 63 GLY H 3.400 . 5.000 6.886 6.792 7.026 2.026 15 20 [********-*****+*****] 1
479 1 61 ASP H 1 64 GLY H 3.400 . 5.000 7.285 6.975 7.542 2.542 7 20 [******+******-******] 1
480 1 63 GLY H 1 64 GLY QA 3.400 . 5.000 4.429 4.361 4.644 . 0 0 "[ . 1 . 2]" 1
481 1 66 TRP QB 1 77 ASP H 3.400 . 5.000 12.209 12.054 12.441 7.441 15 20 [**************+****-] 1
482 1 66 TRP QB 1 78 TYR H 3.400 . 5.000 8.480 8.366 8.619 3.619 8 20 [*******+********-***] 1
483 1 67 CYS H 1 77 ASP QB 3.400 . 5.000 7.016 6.846 7.422 2.422 15 20 [**************+****-] 1
484 1 68 TYR QB 1 69 THR H 3.400 . 5.000 2.151 2.110 2.191 . 0 0 "[ . 1 . 2]" 1
485 1 69 THR H 1 70 THR HA 3.400 . 5.000 4.783 4.756 4.812 . 0 0 "[ . 1 . 2]" 1
486 1 70 THR H 1 70 THR HB 3.400 . 5.000 3.747 3.722 3.769 . 0 0 "[ . 1 . 2]" 1
487 1 71 ASN H 1 74 LYS H 3.400 . 5.000 7.670 7.552 7.786 2.786 20 20 [**************-****+] 1
488 1 75 LEU H 1 75 LEU QB 3.400 . 5.000 3.035 2.754 3.273 . 0 0 "[ . 1 . 2]" 1
489 1 75 LEU QB 1 76 TYR H 3.400 . 5.000 2.642 2.477 2.932 . 0 0 "[ . 1 . 2]" 1
490 1 76 TYR H 1 77 ASP HA 3.400 . 5.000 5.017 4.834 5.223 0.223 8 0 "[ . 1 . 2]" 1
491 1 77 ASP H 1 77 ASP QB 3.400 . 5.000 3.013 2.926 3.118 . 0 0 "[ . 1 . 2]" 1
492 1 77 ASP H 1 78 TYR HA 3.400 . 5.000 4.873 4.830 4.933 . 0 0 "[ . 1 . 2]" 1
493 1 77 ASP QB 1 78 TYR H 3.400 . 5.000 2.521 2.253 2.750 . 0 0 "[ . 1 . 2]" 1
494 1 78 TYR QB 1 79 CYS H 3.400 . 5.000 2.944 2.038 3.206 . 0 0 "[ . 1 . 2]" 1
495 1 80 ASP H 1 80 ASP QB 3.400 . 5.000 2.458 2.424 2.505 . 0 0 "[ . 1 . 2]" 1
496 1 83 GLN QB 1 86 ALA H 3.400 . 5.000 6.632 6.575 6.721 1.721 9 20 [*-******+***********] 1
497 1 83 GLN QG 1 85 ALA H 3.400 . 5.000 5.286 4.965 5.536 0.536 9 1 "[ . +1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 11151.191
_Distance_constraint_stats_list.Viol_max 7.822
_Distance_constraint_stats_list.Viol_rms 1.9396
_Distance_constraint_stats_list.Viol_average_all_restraints 5.5756
_Distance_constraint_stats_list.Viol_average_violations_only 5.5756
_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 20 THR 134.518 4.483 20 20 [*********-*********+]
1 24 THR 134.518 4.483 20 20 [*********-*********+]
1 67 CYS 298.402 7.822 15 20 [***********-**+*****]
1 69 THR 124.640 6.408 12 20 [***********+****-***]
1 75 LEU 124.640 6.408 12 20 [***********+****-***]
1 77 ASP 298.402 7.822 15 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 20 THR OG1 1 24 THR H 1.900 . 2.000 5.801 4.627 6.483 4.483 20 20 [*********-*********+] 2
2 1 20 THR OG1 1 24 THR N 2.900 2.800 3.000 5.925 4.457 6.601 3.601 20 20 [*********-*********+] 2
3 1 67 CYS O 1 77 ASP H 2.300 2.200 2.400 9.979 9.859 10.222 7.822 15 20 [**************+****-] 2
4 1 67 CYS H 1 77 ASP O 2.300 2.200 2.400 9.742 9.518 10.088 7.688 15 20 [***********-**+*****] 2
5 1 69 THR H 1 75 LEU O 2.040 . 2.140 8.372 8.105 8.548 6.408 12 20 [***********+****-***] 2
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