NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594370 |
2n01   |
25512 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n01
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 714
_Distance_constraint_stats_list.Viol_count 6838
_Distance_constraint_stats_list.Viol_total 783830.000
_Distance_constraint_stats_list.Viol_max 21.607
_Distance_constraint_stats_list.Viol_rms 4.9184
_Distance_constraint_stats_list.Viol_average_all_restraints 2.7445
_Distance_constraint_stats_list.Viol_average_violations_only 5.7314
_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 3 LYS 0.972 0.155 20 0 "[ . 1 . 2]"
1 4 PRO 0.972 0.155 20 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.339 0.089 12 0 "[ . 1 . 2]"
1 7 ASP 0.385 0.089 12 0 "[ . 1 . 2]"
1 8 PHE 850.966 13.256 15 20 [**************+-****]
1 9 GLY 1673.516 16.401 15 20 [**************+**-**]
1 10 GLY 293.562 15.577 11 20 [*******-**+*********]
1 11 ARG 792.735 16.648 11 20 [**********+****-****]
1 12 TRP 3209.621 15.300 17 20 [*-**************+***]
1 13 LYS 1173.879 14.012 7 20 [******+**********-**]
1 14 HIS 608.225 12.239 18 20 [****-************+**]
1 15 VAL 1828.632 10.204 7 20 [***-**+*************]
1 16 ASN 318.187 9.116 16 20 [********-******+****]
1 17 HIS 0.613 0.125 4 0 "[ . 1 . 2]"
1 18 PHE 1.058 0.138 9 0 "[ . 1 . 2]"
1 19 ASP 1.535 0.154 2 0 "[ . 1 . 2]"
1 20 GLU 1.211 0.154 2 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
2 29 LEU 2.306 0.153 19 0 "[ . 1 . 2]"
2 30 ILE 2.306 0.153 19 0 "[ . 1 . 2]"
2 31 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 32 SER 18.418 0.768 5 20 [*-**+***************]
2 33 ARG 32.419 0.963 11 20 [*******-**+*********]
2 34 VAL 0.019 0.013 11 0 "[ . 1 . 2]"
2 35 TYR 7.819 0.496 1 0 "[ . 1 . 2]"
2 36 ASP 1.251 0.154 11 0 "[ . 1 . 2]"
2 37 ASP 1.547 0.133 13 0 "[ . 1 . 2]"
2 38 GLY 1.309 0.133 13 0 "[ . 1 . 2]"
2 39 LYS 1109.454 10.167 7 20 [******+*********-***]
2 40 PHE 989.164 11.281 8 20 [*******+********-***]
2 41 THR 512.493 7.486 16 20 [**********-****+****]
2 42 TYR 350.319 4.999 12 20 [***********+****-***]
2 43 ILE 498.468 9.414 1 20 [+*******-***********]
2 44 ASN 1572.435 12.239 18 20 [***-*************+**]
2 45 MET 1947.728 14.012 7 20 [-*****+*************]
2 46 ASP 3328.945 15.300 17 20 [-***************+***]
2 47 LEU 2453.182 16.648 11 20 [**********+-********]
2 48 THR 350.024 16.401 15 20 [****-*********+*****]
2 49 ARG 370.156 7.082 20 20 [*******-***********+]
2 50 PHE 30.071 0.752 9 20 [*******-+***********]
2 51 PRO 79.260 2.784 12 20 [***********+*****-**]
2 52 THR 512.258 7.082 20 20 [*******-***********+]
2 53 GLY 32.446 1.768 8 16 "[** .**+*****-.*****]"
2 54 ASN 511.517 13.985 3 20 [**+***************-*]
2 55 PHE 298.387 4.413 12 20 [***********+*-******]
2 56 PRO 800.899 9.740 15 20 [**********-***+*****]
2 57 ALA 788.499 8.318 2 20 [*+**********-*******]
2 58 VAL 794.349 8.662 2 20 [*+***-**************]
2 59 PHE 367.218 7.347 2 20 [*+********-*********]
2 60 ALA 598.829 7.269 16 20 [***************+***-]
2 61 ARG 1053.453 8.849 16 20 [**************-+****]
2 62 GLU 1333.871 11.281 8 20 [*******+*****-******]
2 63 LYS 13.204 0.721 13 20 [************+*****-*]
2 64 GLU 239.366 3.217 6 20 [*****+*-************]
2 65 HIS 1414.326 19.304 16 20 [*******-*******+****]
2 66 ALA 862.630 20.106 16 20 [-**************+****]
2 67 GLU 1238.927 21.568 16 20 [***************+***-]
2 68 ASP 1474.882 20.728 9 20 [********+**********-]
2 69 PHE 2735.271 20.208 9 20 [********+***********]
2 70 LEU 2751.727 20.612 9 20 [********+*********-*]
2 71 VAL 584.963 13.985 3 20 [**+***************-*]
2 72 ASN 2490.214 18.454 2 20 [*+-*****************]
2 73 THR 1275.842 16.928 1 20 [+*****-*************]
2 74 THR 185.225 2.577 3 20 [**+***-*************]
2 75 VAL 372.638 5.589 3 20 [**+*-***************]
2 76 GLU 53.141 1.726 10 20 [****-****+**********]
2 77 GLY 27.428 1.018 10 20 [*********+********-*]
2 78 ASN 75.936 1.726 10 20 [**-******+**********]
2 79 THR 32.782 0.921 12 20 [**********-+********]
2 80 LEU 185.145 7.444 7 20 [******+***-*********]
2 81 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 82 VAL 19.409 1.023 15 20 [*******-******+*****]
2 83 HIS 167.726 7.714 13 20 [*******-****+*******]
2 84 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 85 THR 2279.094 21.607 14 20 [******-******+******]
2 86 TYR 1689.247 17.730 2 20 [*+**********-*******]
2 87 PRO 396.240 10.285 7 20 [******+*********-***]
2 88 PHE 1007.546 9.734 19 20 [******-***********+*]
2 89 LEU 134.871 2.013 10 20 [*****-***+**********]
2 90 VAL 282.964 4.773 18 20 [*****-***********+**]
2 91 VAL 1992.749 10.903 10 20 [**-******+**********]
2 92 ARG 254.621 8.430 15 20 [***********-**+*****]
2 93 HIS 322.279 15.542 10 20 [*********+*-********]
2 94 GLY 1648.942 19.992 2 20 [*+**-***************]
2 95 ASP 411.403 21.607 14 20 [****-********+******]
2 96 ASN 784.883 20.129 14 20 [************-+******]
2 97 VAL 21.427 1.099 2 20 [*+**********-*******]
2 98 VAL 1545.827 18.988 12 20 [***********+-*******]
2 99 GLY 618.683 19.167 9 20 [********+*****-*****]
2 100 LEU 896.278 16.862 9 20 [-*******+***********]
2 101 ARG 1344.298 14.791 9 20 [-*******+***********]
2 102 ARG 43.184 2.758 16 20 [**********-****+****]
2 103 ASN 2945.921 17.151 14 20 [*****-*******+******]
2 104 LYS 3846.087 19.688 9 20 [*-******+***********]
2 105 GLN 2491.397 20.728 9 20 [*-******+***********]
2 106 LYS 5478.288 21.568 16 20 [********-******+****]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 98 VAL HB 2 99 GLY H 4.070 . 4.070 4.070 3.932 4.206 0.136 3 0 "[ . 1 . 2]" 1
2 2 98 VAL HA 2 98 VAL QG 3.240 . 3.240 2.206 2.150 2.413 . 0 0 "[ . 1 . 2]" 1
3 2 98 VAL QG 2 105 GLN HA 3.980 . 3.980 15.623 14.840 16.170 12.190 17 20 [*-**************+***] 1
4 2 89 LEU HB3 2 90 VAL H 4.480 . 4.480 2.539 2.449 2.631 . 0 0 "[ . 1 . 2]" 1
5 2 52 THR HA 2 55 PHE QD 3.450 . 3.450 7.304 6.869 7.863 4.413 12 20 [*********-*+********] 1
6 2 73 THR HA 2 73 THR MG 3.260 . 3.260 2.364 2.317 2.416 . 0 0 "[ . 1 . 2]" 1
7 2 72 ASN HA 2 72 ASN QD 3.020 . 3.020 3.163 1.829 4.097 1.077 7 10 "[* -*.*+ 1 * *.* **2]" 1
8 2 45 MET HA 2 46 ASP QB 4.550 . 4.550 4.122 4.023 4.226 . 0 0 "[ . 1 . 2]" 1
9 2 70 LEU QB 2 72 ASN QD . . 3.860 7.108 5.122 8.972 5.112 19 20 [********-*********+*] 1
10 2 67 GLU QB 2 104 LYS QG 3.680 . 3.680 17.398 15.447 19.282 15.602 16 20 [************-**+****] 1
11 2 54 ASN HA 2 54 ASN QD . . 3.100 3.136 1.822 4.078 0.978 14 8 "[* . ** 1 *+* -*]" 1
12 2 51 PRO HA 2 51 PRO HD2 4.500 . 4.500 3.972 3.928 4.005 . 0 0 "[ . 1 . 2]" 1
13 2 51 PRO HA 2 51 PRO HD3 4.500 . 4.500 3.949 3.887 4.016 . 0 0 "[ . 1 . 2]" 1
14 2 51 PRO HA 2 51 PRO QG 3.580 . 3.580 3.534 3.515 3.546 . 0 0 "[ . 1 . 2]" 1
15 2 87 PRO HB3 2 88 PHE H 4.640 . 4.640 4.324 4.258 4.396 . 0 0 "[ . 1 . 2]" 1
16 2 76 GLU HG3 2 77 GLY H 5.500 . 5.500 5.453 5.021 5.714 0.214 17 0 "[ . 1 . 2]" 1
17 2 104 LYS QG 2 106 LYS QG 5.500 . 5.500 5.220 2.179 7.035 1.535 6 6 "[* .+ *-1 * .* 2]" 1
18 2 104 LYS QG 2 106 LYS QD 4.630 . 4.630 5.691 2.886 8.100 3.470 1 12 "[+*- *****1 * *** 2]" 1
19 2 101 ARG QB 2 106 LYS QD 3.410 . 3.410 11.880 8.632 15.481 12.071 9 20 [********+*****-*****] 1
20 2 100 LEU HA 2 106 LYS QD 4.510 . 4.510 16.419 12.453 20.204 15.694 9 20 [********+*****-*****] 1
21 2 105 GLN HA 2 106 LYS QD 4.960 . 4.960 5.932 4.479 6.739 1.779 16 15 "[* *-******** *+* *2]" 1
22 2 101 ARG HA 2 106 LYS QD 5.270 . 5.270 13.920 10.792 17.568 12.298 9 20 [********+*****-*****] 1
23 2 106 LYS HA 2 106 LYS QD 4.210 . 4.210 3.846 2.004 4.551 0.341 14 0 "[ . 1 . 2]" 1
24 2 55 PHE HA 2 55 PHE QD 4.170 . 4.170 2.535 2.362 2.735 . 0 0 "[ . 1 . 2]" 1
25 2 69 PHE HA 2 104 LYS QG 4.180 . 4.180 19.550 17.717 21.263 17.083 16 20 [************-**+****] 1
26 2 72 ASN QB 2 103 ASN HA . . 3.740 19.248 18.328 19.859 16.119 14 20 [**-**********+******] 1
27 2 61 ARG HA 2 67 GLU QB 4.880 . 4.880 6.192 5.713 6.487 1.607 5 20 [****+**************-] 1
28 1 15 VAL HB 2 44 ASN HA 4.700 . 4.700 11.059 10.573 11.720 7.020 1 20 [+***************-***] 1
29 2 61 ARG HA 2 66 ALA HA 3.380 . 3.380 6.099 5.628 6.436 3.056 17 20 [*************-**+***] 1
30 1 15 VAL H 2 44 ASN HA . . 3.180 12.967 12.548 13.384 10.204 7 20 [****-*+*************] 1
31 1 14 HIS HA 2 44 ASN HA . . 3.140 15.002 14.651 15.379 12.239 18 20 [****-************+**] 1
32 2 69 PHE H 2 69 PHE QB . . 3.060 2.454 2.350 2.535 . 0 0 "[ . 1 . 2]" 1
33 2 69 PHE QB 2 70 LEU H . . 3.660 3.048 2.868 3.178 . 0 0 "[ . 1 . 2]" 1
34 2 33 ARG HA 2 33 ARG QG 3.180 . 3.180 2.351 2.234 2.431 . 0 0 "[ . 1 . 2]" 1
35 2 104 LYS QG 2 106 LYS HA 4.420 . 4.420 5.138 3.235 6.818 2.398 16 10 "[* ** *-1 ****+ 2]" 1
36 2 72 ASN QD 2 103 ASN HA 4.960 . 4.960 20.893 18.412 22.111 17.151 14 20 [**-**********+******] 1
37 1 12 TRP HZ3 2 45 MET HA . . 4.000 14.207 13.938 14.662 10.662 7 20 [*-****+*************] 1
38 2 72 ASN QD 2 80 LEU HA 4.420 . 4.420 11.102 9.579 11.864 7.444 7 20 [******+***********-*] 1
39 2 98 VAL QG 2 105 GLN QB 4.070 . 4.070 15.030 13.688 15.739 11.669 4 20 [***+***********-****] 1
40 2 54 ASN QB 2 55 PHE QD 4.840 . 4.840 5.389 5.194 5.557 0.717 12 15 "[****** -*1*+ *****2]" 1
41 2 95 ASP QB 2 96 ASN H 4.060 . 4.060 3.501 3.044 3.979 . 0 0 "[ . 1 . 2]" 1
42 2 54 ASN H 2 54 ASN QB . . 3.000 2.304 2.232 2.363 . 0 0 "[ . 1 . 2]" 1
43 2 55 PHE HA 2 56 PRO HD2 3.260 . 3.260 2.391 2.274 2.500 . 0 0 "[ . 1 . 2]" 1
44 2 55 PHE HA 2 56 PRO HD3 3.260 . 3.260 2.384 2.309 2.482 . 0 0 "[ . 1 . 2]" 1
45 2 85 THR HB 2 86 TYR HA 4.230 . 4.230 4.389 4.274 4.529 0.299 3 0 "[ . 1 . 2]" 1
46 2 64 GLU H 2 64 GLU HG2 5.100 . 5.100 2.966 1.844 3.651 . 0 0 "[ . 1 . 2]" 1
47 2 54 ASN QB 2 55 PHE H . . 3.740 3.847 3.755 3.941 0.201 9 0 "[ . 1 . 2]" 1
48 2 65 HIS HA 2 65 HIS HD1 3.590 . 3.590 2.956 2.534 3.883 0.293 9 0 "[ . 1 . 2]" 1
49 2 65 HIS HA 2 106 LYS QG 4.710 . 4.710 20.738 17.247 24.014 19.304 16 20 [***************+*-**] 1
50 2 49 ARG HA 2 49 ARG QG 3.650 . 3.650 3.117 3.032 3.211 . 0 0 "[ . 1 . 2]" 1
51 2 56 PRO HA 2 70 LEU QB 3.770 . 3.770 10.291 9.681 11.239 7.469 1 20 [+*****************-*] 1
52 2 85 THR HA 2 86 TYR QB 4.490 . 4.490 4.288 4.211 4.366 . 0 0 "[ . 1 . 2]" 1
53 2 64 GLU HA 2 64 GLU HG2 3.680 . 3.680 3.466 2.531 4.232 0.552 6 2 "[ .+ 1 - 2]" 1
54 2 64 GLU HA 2 64 GLU HG3 3.680 . 3.680 3.502 2.546 4.312 0.632 7 4 "[ *. +- 1 . * 2]" 1
55 2 41 THR HA 2 60 ALA MB 3.970 . 3.970 8.704 8.311 8.946 4.976 3 20 [**+*********-*******] 1
56 2 35 TYR HA 2 36 ASP H 2.780 . 2.780 2.245 2.095 2.337 . 0 0 "[ . 1 . 2]" 1
57 2 86 TYR HA 2 91 VAL HB 4.210 . 4.210 14.836 14.641 15.113 10.903 10 20 [*********+******-***] 1
58 2 86 TYR HA 2 86 TYR QD . . 4.530 3.056 2.815 3.206 . 0 0 "[ . 1 . 2]" 1
59 2 74 THR HA 2 74 THR HG1 4.160 . 4.160 3.377 3.057 3.610 . 0 0 "[ . 1 . 2]" 1
60 2 61 ARG QB 2 66 ALA HA . . 3.870 5.139 4.809 5.427 1.557 17 20 [***************-+***] 1
61 2 52 THR HA 2 54 ASN H 3.860 . 3.860 4.505 4.402 4.582 0.722 4 20 [***+***-************] 1
62 2 73 THR HB 2 74 THR H 4.320 . 4.320 3.993 3.729 4.082 . 0 0 "[ . 1 . 2]" 1
63 2 49 ARG QG 2 52 THR HA 5.220 . 5.220 12.138 11.948 12.302 7.082 20 20 [**************-****+] 1
64 2 49 ARG QG 2 54 ASN H 4.830 . 4.830 9.861 9.504 9.981 5.151 8 20 [******-+************] 1
65 2 41 THR HA 2 60 ALA HA 3.650 . 3.650 10.645 10.132 10.919 7.269 16 20 [************-**+****] 1
66 2 40 PHE HA 2 41 THR HA 4.650 . 4.650 4.328 4.283 4.371 . 0 0 "[ . 1 . 2]" 1
67 2 40 PHE HA 2 42 TYR H 4.180 . 4.180 5.754 5.561 5.951 1.771 3 20 [**+**********-******] 1
68 2 40 PHE HA 2 40 PHE QD 3.530 . 3.530 2.532 2.353 2.730 . 0 0 "[ . 1 . 2]" 1
69 2 39 LYS HA 2 39 LYS QE 4.920 . 4.920 4.317 3.058 4.971 0.051 1 0 "[ . 1 . 2]" 1
70 2 39 LYS HA 2 40 PHE QB . . 4.680 5.493 5.430 5.545 0.865 3 20 [**+*******-*********] 1
71 2 33 ARG HA 2 33 ARG QD 4.540 . 4.540 4.083 3.833 4.213 . 0 0 "[ . 1 . 2]" 1
72 2 106 LYS HA 2 106 LYS QG 3.320 . 3.320 2.720 2.390 3.361 0.041 2 0 "[ . 1 . 2]" 1
73 2 105 GLN HA 2 106 LYS QG 5.500 . 5.500 4.883 3.402 5.986 0.486 5 0 "[ . 1 . 2]" 1
74 2 67 GLU HA 2 106 LYS QG 5.100 . 5.100 23.714 20.018 26.668 21.568 16 20 [***************+*-**] 1
75 2 54 ASN H 2 55 PHE QD 5.080 . 5.080 4.543 4.124 4.799 . 0 0 "[ . 1 . 2]" 1
76 2 104 LYS HA 2 104 LYS QG 3.290 . 3.290 3.366 2.381 3.543 0.253 1 0 "[ . 1 . 2]" 1
77 1 12 TRP HZ3 2 44 ASN HA . . 4.470 15.766 15.447 16.166 11.696 7 20 [*-****+*************] 1
78 2 39 LYS QD 2 62 GLU HA 4.240 . 4.240 12.733 9.831 13.853 9.613 8 20 [*****-*+************] 1
79 2 39 LYS QE 2 62 GLU HA 5.090 . 5.090 12.957 9.699 14.644 9.554 3 20 [**+*********-*******] 1
80 2 69 PHE HA 2 104 LYS HA 3.320 . 3.320 20.664 19.503 22.136 18.816 9 20 [********+*******-***] 1
81 2 40 PHE H 2 62 GLU HA 4.170 . 4.170 15.010 14.500 15.451 11.281 8 20 [*******+***********-] 1
82 2 72 ASN HA 2 74 THR H 3.720 . 3.720 6.057 5.924 6.266 2.546 18 20 [****************-+**] 1
83 2 91 VAL HB 2 92 ARG HA 4.910 . 4.910 4.566 4.373 4.697 . 0 0 "[ . 1 . 2]" 1
84 1 12 TRP HA 2 46 ASP QB . . 4.300 15.531 15.024 16.246 11.946 7 20 [******+**********-**] 1
85 2 59 PHE HA 2 68 ASP HA 3.460 . 3.460 5.348 5.135 5.623 2.163 12 20 [*****-*****+********] 1
86 2 91 VAL HB 2 92 ARG QG 4.600 . 4.600 6.465 6.314 6.639 2.039 8 20 [*******+***-********] 1
87 2 86 TYR QB 2 91 VAL HB 3.850 . 3.850 11.041 10.832 11.309 7.459 10 20 [*********+******-***] 1
88 2 87 PRO QG 2 91 VAL HB . . 4.170 13.917 13.744 14.222 10.052 7 20 [******+*********-***] 1
89 2 86 TYR QD 2 91 VAL HB 4.470 . 4.470 11.951 11.599 12.352 7.882 10 20 [*******-*+**********] 1
90 1 9 GLY H 2 47 LEU HA 4.480 . 4.480 18.541 17.553 19.300 14.820 15 20 [**************+**-**] 1
91 2 57 ALA MB 2 58 VAL H . . 3.750 3.027 2.743 3.255 . 0 0 "[ . 1 . 2]" 1
92 2 56 PRO HA 2 58 VAL H 3.830 . 3.830 6.063 5.809 6.282 2.452 15 20 [************-*+*****] 1
93 2 55 PHE H 2 55 PHE QD 3.260 . 3.260 2.736 2.456 2.924 . 0 0 "[ . 1 . 2]" 1
94 2 54 ASN HA 2 55 PHE H 3.500 . 3.500 2.643 2.324 2.885 . 0 0 "[ . 1 . 2]" 1
95 2 54 ASN H 2 55 PHE H 2.860 . 2.860 3.208 2.995 3.461 0.601 9 3 "[- . +1 .* 2]" 1
96 2 73 THR H 2 74 THR H 2.930 . 2.930 4.243 4.171 4.350 1.420 18 20 [****************-+**] 1
97 2 51 PRO QB 2 54 ASN H 3.600 . 3.600 5.008 4.941 5.075 1.475 4 20 [***+***********-****] 1
98 2 54 ASN H 2 54 ASN QD . . 3.620 4.047 2.373 4.618 0.998 8 14 "[** .**+***-**.* * *]" 1
99 2 55 PHE H 2 56 PRO HD3 5.500 . 5.500 5.098 5.016 5.183 . 0 0 "[ . 1 . 2]" 1
100 2 52 THR HA 2 53 GLY H 3.240 . 3.240 3.068 2.938 3.223 . 0 0 "[ . 1 . 2]" 1
101 2 53 GLY H 2 55 PHE H 4.170 . 4.170 4.688 4.183 5.087 0.917 12 11 "[* .****1 + -.** **]" 1
102 2 51 PRO QB 2 53 GLY H 4.510 . 4.510 4.348 4.241 4.470 . 0 0 "[ . 1 . 2]" 1
103 2 53 GLY H 2 54 ASN QB 4.550 . 4.550 4.328 4.000 4.565 0.015 11 0 "[ . 1 . 2]" 1
104 2 56 PRO QB 2 57 ALA H . . 3.570 2.450 2.411 2.564 . 0 0 "[ . 1 . 2]" 1
105 2 56 PRO HA 2 57 ALA H 2.760 . 2.760 2.360 2.298 2.398 . 0 0 "[ . 1 . 2]" 1
106 2 57 ALA H 2 70 LEU HA 3.540 . 3.540 8.724 8.372 9.533 5.993 15 20 [**************+***-*] 1
107 2 57 ALA H 2 69 PHE H 4.830 . 4.830 11.870 11.614 12.424 7.594 15 20 [**************+***-*] 1
108 2 92 ARG QB 2 93 HIS H 3.100 . 3.100 3.784 3.712 3.822 0.722 3 20 [**+********-********] 1
109 2 92 ARG QG 2 93 HIS H 3.690 . 3.690 3.002 2.780 3.087 . 0 0 "[ . 1 . 2]" 1
110 2 92 ARG HA 2 93 HIS H 2.540 . 2.540 2.055 1.986 2.099 . 0 0 "[ . 1 . 2]" 1
111 2 42 TYR HA 2 43 ILE H 2.970 . 2.970 2.095 2.063 2.124 . 0 0 "[ . 1 . 2]" 1
112 2 93 HIS H 2 94 GLY H 4.690 . 4.690 3.919 3.823 4.014 . 0 0 "[ . 1 . 2]" 1
113 2 86 TYR HA 2 94 GLY H 4.200 . 4.200 21.595 21.163 21.930 17.730 2 20 [*+**********-*******] 1
114 2 93 HIS HA 2 94 GLY H 3.030 . 3.030 2.183 2.145 2.224 . 0 0 "[ . 1 . 2]" 1
115 2 94 GLY H 2 95 ASP HA 5.330 . 5.330 5.579 5.230 5.872 0.542 5 1 "[ + 1 . 2]" 1
116 2 86 TYR QB 2 94 GLY H 5.500 . 5.500 16.922 16.558 17.204 11.704 2 20 [*+**********-*******] 1
117 2 88 PHE H 2 89 LEU H 4.770 . 4.770 4.246 4.186 4.332 . 0 0 "[ . 1 . 2]" 1
118 2 86 TYR HA 2 88 PHE H 3.940 . 3.940 4.100 3.984 4.186 0.246 16 0 "[ . 1 . 2]" 1
119 2 87 PRO HB2 2 88 PHE H 4.640 . 4.640 3.491 3.363 3.649 . 0 0 "[ . 1 . 2]" 1
120 2 88 PHE H 2 91 VAL HB 2.770 . 2.770 12.348 12.093 12.504 9.734 19 20 [**************-***+*] 1
121 2 86 TYR QB 2 88 PHE H . . 3.190 2.587 2.456 2.656 . 0 0 "[ . 1 . 2]" 1
122 2 73 THR H 2 75 VAL H 4.350 . 4.350 6.725 6.500 6.925 2.575 18 20 [*****************+*-] 1
123 2 72 ASN HA 2 75 VAL H 4.220 . 4.220 8.806 8.512 9.103 4.883 18 20 [***-*************+**] 1
124 2 75 VAL H 2 80 LEU HA 5.460 . 5.460 5.112 4.967 5.226 . 0 0 "[ . 1 . 2]" 1
125 2 73 THR HA 2 75 VAL H 3.640 . 3.640 6.164 6.063 6.268 2.628 14 20 [*************+*****-] 1
126 2 74 THR HA 2 75 VAL H 3.420 . 3.420 2.256 2.176 2.316 . 0 0 "[ . 1 . 2]" 1
127 2 72 ASN QB 2 75 VAL H . . 5.240 8.257 7.998 9.057 3.817 18 20 [***-*************+**] 1
128 2 75 VAL H 2 76 GLU QB 5.500 . 5.500 5.453 5.272 5.639 0.139 17 0 "[ . 1 . 2]" 1
129 2 75 VAL H 2 76 GLU HG3 5.500 . 5.500 5.395 4.109 6.280 0.780 17 8 "[** *- ** 1 . + *2]" 1
130 2 73 THR MG 2 75 VAL H 5.020 . 5.020 4.392 4.225 4.601 . 0 0 "[ . 1 . 2]" 1
131 2 72 ASN QD 2 75 VAL H 5.500 . 5.500 9.693 7.913 11.089 5.589 3 20 [**+***************-*] 1
132 2 56 PRO QB 2 59 PHE H 5.470 . 5.470 6.871 6.440 7.243 1.773 15 20 [**********-***+*****] 1
133 2 59 PHE H 2 69 PHE QB 5.450 . 5.450 6.666 6.438 6.858 1.408 3 20 [**+****************-] 1
134 2 59 PHE H 2 60 ALA MB 4.720 . 4.720 5.075 4.978 5.168 0.448 13 0 "[ . 1 . 2]" 1
135 2 59 PHE H 2 68 ASP HA 5.010 . 5.010 6.428 6.093 6.874 1.864 7 20 [******+********-****] 1
136 2 58 VAL HA 2 59 PHE H 2.830 . 2.830 2.144 2.087 2.213 . 0 0 "[ . 1 . 2]" 1
137 2 58 VAL H 2 59 PHE H 4.360 . 4.360 4.354 4.274 4.494 0.134 11 0 "[ . 1 . 2]" 1
138 2 59 PHE H 2 60 ALA H 4.210 . 4.210 4.282 4.248 4.317 0.107 13 0 "[ . 1 . 2]" 1
139 2 65 HIS H 2 106 LYS QG 5.130 . 5.130 18.404 14.743 21.901 16.771 16 20 [***************+*-**] 1
140 2 64 GLU HB2 2 65 HIS H 3.600 . 3.600 3.297 2.258 3.919 0.319 17 0 "[ . 1 . 2]" 1
141 2 64 GLU HB3 2 65 HIS H 3.600 . 3.600 3.946 3.552 4.243 0.643 15 8 "[** ** * +- *2]" 1
142 2 64 GLU HG2 2 65 HIS H 5.220 . 5.220 3.870 2.592 5.013 . 0 0 "[ . 1 . 2]" 1
143 2 64 GLU HG3 2 65 HIS H 5.220 . 5.220 3.674 2.590 4.521 . 0 0 "[ . 1 . 2]" 1
144 2 65 HIS H 2 65 HIS QB . . 3.410 2.462 2.387 2.905 . 0 0 "[ . 1 . 2]" 1
145 2 61 ARG QB 2 65 HIS H . . 5.040 5.067 4.911 5.169 0.129 3 0 "[ . 1 . 2]" 1
146 2 61 ARG HA 2 65 HIS H 5.500 . 5.500 7.613 7.447 7.720 2.220 3 20 [**+************-****] 1
147 2 65 HIS H 2 65 HIS HD1 4.170 . 4.170 2.956 1.814 3.149 . 0 0 "[ . 1 . 2]" 1
148 2 62 GLU H 2 65 HIS H 3.770 . 3.770 6.787 6.608 6.933 3.163 18 20 [***************-*+**] 1
149 2 65 HIS H 2 66 ALA H 4.690 . 4.690 2.598 2.439 2.673 . 0 0 "[ . 1 . 2]" 1
150 2 52 THR H 2 55 PHE QD 4.650 . 4.650 6.822 6.334 7.476 2.826 12 20 [*********-*+********] 1
151 2 49 ARG QG 2 52 THR H 5.500 . 5.500 10.318 10.085 10.537 5.037 20 20 [**************-****+] 1
152 2 51 PRO HA 2 52 THR H 2.870 . 2.870 2.438 2.375 2.482 . 0 0 "[ . 1 . 2]" 1
153 2 51 PRO QB 2 52 THR H 4.410 . 4.410 2.410 2.359 2.468 . 0 0 "[ . 1 . 2]" 1
154 2 51 PRO QG 2 52 THR H 5.500 . 5.500 4.080 4.014 4.118 . 0 0 "[ . 1 . 2]" 1
155 2 71 VAL HA 2 72 ASN H 2.860 . 2.860 2.689 2.409 2.889 0.029 9 0 "[ . 1 . 2]" 1
156 2 71 VAL H 2 72 ASN H 3.490 . 3.490 4.606 4.488 4.648 1.158 19 20 [******************+-] 1
157 2 70 LEU H 2 72 ASN H 4.220 . 4.220 7.145 6.913 7.383 3.163 8 20 [*******+***********-] 1
158 2 45 MET HA 2 46 ASP H 2.990 . 2.990 2.594 2.473 2.721 . 0 0 "[ . 1 . 2]" 1
159 1 12 TRP HZ3 2 46 ASP H . . 4.020 15.617 15.371 15.961 11.941 8 20 [*******+***********-] 1
160 2 45 MET QB 2 46 ASP H . . 3.420 2.129 1.973 2.254 . 0 0 "[ . 1 . 2]" 1
161 1 9 GLY H 2 48 THR H 4.910 . 4.910 20.692 19.798 21.311 16.401 15 20 [**************+**-**] 1
162 2 47 LEU HA 2 48 THR H 3.020 . 3.020 3.308 3.242 3.369 0.349 8 0 "[ . 1 . 2]" 1
163 2 48 THR H 2 49 ARG HA 4.890 . 4.890 5.224 5.137 5.339 0.449 8 0 "[ . 1 . 2]" 1
164 2 48 THR H 2 48 THR HG1 4.130 . 4.130 3.304 2.148 4.465 0.335 1 0 "[ . 1 . 2]" 1
165 2 47 LEU HA 2 49 ARG H 4.170 . 4.170 3.330 3.240 3.522 . 0 0 "[ . 1 . 2]" 1
166 2 49 ARG H 2 49 ARG QG 3.050 . 3.050 2.254 2.112 2.412 . 0 0 "[ . 1 . 2]" 1
167 2 48 THR H 2 49 ARG H 3.060 . 3.060 2.640 2.534 2.819 . 0 0 "[ . 1 . 2]" 1
168 2 78 ASN H 2 80 LEU H 5.020 . 5.020 6.280 6.000 6.454 1.434 7 20 [******+***-*********] 1
169 2 79 THR HA 2 80 LEU H 2.830 . 2.830 2.187 2.146 2.219 . 0 0 "[ . 1 . 2]" 1
170 2 80 LEU H 2 80 LEU QB . . 2.730 2.407 2.380 2.441 . 0 0 "[ . 1 . 2]" 1
171 2 39 LYS H 2 39 LYS QB . . 3.050 2.671 2.255 2.767 . 0 0 "[ . 1 . 2]" 1
172 2 77 GLY H 2 78 ASN H 3.170 . 3.170 4.121 3.983 4.188 1.018 10 20 [**-******+**********] 1
173 2 76 GLU HA 2 77 GLY H 2.790 . 2.790 2.080 2.036 2.138 . 0 0 "[ . 1 . 2]" 1
174 2 76 GLU HG2 2 77 GLY H 4.350 . 4.350 4.670 4.293 4.900 0.550 4 5 "[* +.* 1 .* -2]" 1
175 2 76 GLU QB 2 77 GLY H . . 3.610 3.584 3.376 3.743 0.133 17 0 "[ . 1 . 2]" 1
176 2 81 ILE HA 2 82 VAL H 2.800 . 2.800 2.118 2.067 2.164 . 0 0 "[ . 1 . 2]" 1
177 2 82 VAL H 2 83 HIS H 4.620 . 4.620 4.415 4.332 4.448 . 0 0 "[ . 1 . 2]" 1
178 2 61 ARG HA 2 67 GLU H 3.690 . 3.690 5.141 4.768 5.465 1.775 12 20 [***********+*-******] 1
179 2 66 ALA HA 2 67 GLU H 2.980 . 2.980 2.529 2.443 2.658 . 0 0 "[ . 1 . 2]" 1
180 2 59 PHE HA 2 67 GLU H 5.500 . 5.500 10.354 10.065 10.763 5.263 12 20 [***********+*-******] 1
181 2 61 ARG QB 2 67 GLU H . . 4.210 5.227 5.053 5.422 1.212 18 20 [*************-***+**] 1
182 2 67 GLU H 2 104 LYS QG 4.900 . 4.900 17.014 14.943 19.185 14.285 4 20 [***+********-*******] 1
183 2 52 THR H 2 53 GLY H 3.710 . 3.710 2.604 2.521 2.764 . 0 0 "[ . 1 . 2]" 1
184 2 53 GLY H 2 55 PHE QD 4.840 . 4.840 4.676 4.095 5.373 0.533 12 1 "[ . 1 + . 2]" 1
185 2 88 PHE HA 2 89 LEU H 3.210 . 3.210 2.183 2.133 2.243 . 0 0 "[ . 1 . 2]" 1
186 2 89 LEU H 2 89 LEU HA 2.910 . 2.910 2.925 2.910 2.935 0.025 16 0 "[ . 1 . 2]" 1
187 2 49 ARG HA 2 50 PHE H 2.660 . 2.660 3.221 3.127 3.311 0.651 7 18 "[******+- ** ********]" 1
188 2 49 ARG QG 2 50 PHE H 3.880 . 3.880 4.141 3.972 4.230 0.350 11 0 "[ . 1 . 2]" 1
189 2 50 PHE H 2 51 PRO QG 4.460 . 4.460 5.142 4.927 5.212 0.752 9 18 "[* ******+*****.**-**]" 1
190 2 39 LYS H 2 39 LYS QD 3.770 . 3.770 4.030 2.813 4.912 1.142 3 10 "[**+*.* * 1 - * **2]" 1
191 2 38 GLY H 2 39 LYS H 3.730 . 3.730 3.599 3.476 3.663 . 0 0 "[ . 1 . 2]" 1
192 2 36 ASP H 2 36 ASP HB2 3.780 . 3.780 3.783 3.702 3.856 0.076 11 0 "[ . 1 . 2]" 1
193 2 36 ASP H 2 36 ASP HB3 3.780 . 3.780 3.245 3.160 3.377 . 0 0 "[ . 1 . 2]" 1
194 2 62 GLU H 2 64 GLU H 3.510 . 3.510 6.549 6.382 6.727 3.217 6 20 [*****+****-*********] 1
195 2 99 GLY H 2 100 LEU H 4.570 . 4.570 4.358 4.225 4.465 . 0 0 "[ . 1 . 2]" 1
196 2 62 GLU HA 2 64 GLU H 4.460 . 4.460 6.743 6.532 6.971 2.511 6 20 [*****+************-*] 1
197 2 61 ARG QB 2 64 GLU H 4.630 . 4.630 4.797 4.630 5.012 0.382 20 0 "[ . 1 . 2]" 1
198 2 64 GLU H 2 65 HIS QB 4.080 . 4.080 4.601 4.320 4.838 0.758 1 10 "[+* *. **-* .* * *]" 1
199 2 64 GLU H 2 64 GLU HB2 3.720 . 3.720 3.160 2.407 3.681 . 0 0 "[ . 1 . 2]" 1
200 2 64 GLU H 2 64 GLU HB3 3.720 . 3.720 3.118 2.557 3.624 . 0 0 "[ . 1 . 2]" 1
201 2 100 LEU H 2 106 LYS QD 4.810 . 4.810 17.941 14.593 21.672 16.862 9 20 [********+*****-*****] 1
202 2 64 GLU H 2 64 GLU HG3 5.100 . 5.100 2.730 1.891 3.741 . 0 0 "[ . 1 . 2]" 1
203 2 32 SER H 2 33 ARG H 4.300 . 4.300 2.167 2.067 2.315 . 0 0 "[ . 1 . 2]" 1
204 2 31 PRO HA 2 32 SER H 2.760 . 2.760 2.163 2.100 2.221 . 0 0 "[ . 1 . 2]" 1
205 2 31 PRO QB 2 32 SER H 3.460 . 3.460 3.020 2.864 3.245 . 0 0 "[ . 1 . 2]" 1
206 1 12 TRP HZ3 2 45 MET H 4.080 . 4.080 15.819 15.470 16.294 12.214 7 20 [*-****+*************] 1
207 2 44 ASN HA 2 45 MET H 3.150 . 3.150 2.055 1.987 2.117 . 0 0 "[ . 1 . 2]" 1
208 1 14 HIS HA 2 45 MET H . . 3.860 15.427 15.043 15.768 11.908 18 20 [****************-+**] 1
209 2 45 MET H 2 46 ASP H 4.680 . 4.680 4.380 4.341 4.444 . 0 0 "[ . 1 . 2]" 1
210 1 15 VAL H 2 45 MET H . . 4.120 13.505 13.061 13.900 9.780 7 20 [******+*********-***] 1
211 1 13 LYS H 2 45 MET H . . 3.290 16.251 15.750 17.302 14.012 7 20 [******+**********-**] 1
212 1 15 VAL HB 2 45 MET H 5.270 . 5.270 11.244 10.689 11.824 6.554 1 20 [+***************-***] 1
213 2 44 ASN QB 2 45 MET H . . 3.430 3.300 3.218 3.403 . 0 0 "[ . 1 . 2]" 1
214 2 101 ARG QB 2 102 ARG H 4.140 . 4.140 3.536 2.841 3.864 . 0 0 "[ . 1 . 2]" 1
215 2 101 ARG HA 2 102 ARG H 2.740 . 2.740 2.122 2.089 2.153 . 0 0 "[ . 1 . 2]" 1
216 2 101 ARG H 2 102 ARG H 4.280 . 4.280 4.282 4.203 4.346 0.066 2 0 "[ . 1 . 2]" 1
217 2 91 VAL HB 2 92 ARG H 2.650 . 2.650 3.869 3.700 4.009 1.359 13 20 [**-*********+*******] 1
218 2 92 ARG H 2 92 ARG QB 2.720 . 2.720 2.507 2.436 2.645 . 0 0 "[ . 1 . 2]" 1
219 2 92 ARG H 2 92 ARG QG 3.250 . 3.250 4.043 3.966 4.106 0.856 6 20 [*****+*************-] 1
220 2 91 VAL HA 2 92 ARG H 2.860 . 2.860 2.276 2.225 2.356 . 0 0 "[ . 1 . 2]" 1
221 2 91 VAL H 2 92 ARG H 4.690 . 4.690 4.463 4.375 4.562 . 0 0 "[ . 1 . 2]" 1
222 2 88 PHE H 2 92 ARG H 5.360 . 5.360 13.531 13.277 13.790 8.430 15 20 [************-*+*****] 1
223 2 103 ASN QB 2 104 LYS H 4.720 . 4.720 2.837 2.064 3.352 . 0 0 "[ . 1 . 2]" 1
224 2 103 ASN HA 2 104 LYS H 3.290 . 3.290 2.158 1.846 2.480 . 0 0 "[ . 1 . 2]" 1
225 2 92 ARG H 2 93 HIS HA 5.500 . 5.500 4.715 4.579 4.872 . 0 0 "[ . 1 . 2]" 1
226 2 100 LEU HA 2 104 LYS H 4.520 . 4.520 11.076 10.010 11.733 7.213 16 20 [*********-*****+****] 1
227 2 69 PHE HA 2 104 LYS H 4.980 . 4.980 20.753 19.630 21.988 17.008 16 20 [**********-****+****] 1
228 2 104 LYS H 2 105 GLN H 4.620 . 4.620 4.526 4.282 4.617 . 0 0 "[ . 1 . 2]" 1
229 2 102 ARG H 2 104 LYS H 4.570 . 4.570 6.457 5.625 7.328 2.758 16 20 [**********-****+****] 1
230 2 101 ARG H 2 104 LYS H 3.540 . 3.540 9.008 7.995 9.714 6.174 16 20 [*********-*****+****] 1
231 2 103 ASN H 2 104 LYS H 2.930 . 2.930 4.460 4.169 4.644 1.714 16 20 [*****-*********+****] 1
232 2 46 ASP HA 2 47 LEU H 2.620 . 2.620 2.501 2.297 2.701 0.081 10 0 "[ . 1 . 2]" 1
233 2 47 LEU H 2 48 THR HA 4.700 . 4.700 5.035 4.904 5.177 0.477 10 0 "[ . 1 . 2]" 1
234 1 8 PHE HA 2 47 LEU H 5.350 . 5.350 18.069 17.147 18.606 13.256 15 20 [*********-****+*****] 1
235 1 11 ARG H 2 47 LEU H 4.830 . 4.830 20.191 19.635 21.478 16.648 11 20 [**********+******-**] 1
236 2 47 LEU H 2 48 THR H 4.640 . 4.640 2.522 2.380 2.658 . 0 0 "[ . 1 . 2]" 1
237 1 13 LYS H 2 47 LEU H 5.500 . 5.500 18.200 17.589 19.197 13.697 7 20 [******+**********-**] 1
238 1 9 GLY QA 2 47 LEU H . . 4.690 18.776 17.441 19.551 14.861 15 20 [**************+**-**] 1
239 2 45 MET QB 2 47 LEU H 5.500 . 5.500 3.233 2.911 3.544 . 0 0 "[ . 1 . 2]" 1
240 1 8 PHE QB 2 47 LEU H 5.480 . 5.480 15.674 15.255 16.070 10.590 6 20 [*-***+**************] 1
241 2 47 LEU H 2 55 PHE QD 5.500 . 5.500 5.636 5.396 5.805 0.305 18 0 "[ . 1 . 2]" 1
242 2 46 ASP QB 2 47 LEU H 3.310 . 3.310 3.879 3.807 3.919 0.609 3 19 [**+******1*-********] 1
243 2 65 HIS QB 2 66 ALA H 3.330 . 3.330 3.743 3.593 3.984 0.654 9 1 "[ . +1 . 2]" 1
244 2 66 ALA H 2 106 LYS HA 3.860 . 3.860 21.245 19.308 23.966 20.106 16 20 [***************+-***] 1
245 2 65 HIS HA 2 66 ALA H 2.930 . 2.930 3.036 2.852 3.169 0.239 5 0 "[ . 1 . 2]" 1
246 2 61 ARG HA 2 66 ALA H 4.920 . 4.920 5.427 5.158 5.600 0.680 17 8 "[ * * ** 1 * - +* 2]" 1
247 2 65 HIS HD1 2 66 ALA H 4.330 . 4.330 4.759 4.063 5.048 0.718 20 8 "[-* . *** *. * +]" 1
248 2 66 ALA H 2 67 GLU H 4.570 . 4.570 4.494 4.378 4.566 . 0 0 "[ . 1 . 2]" 1
249 2 66 ALA H 2 106 LYS QG 4.100 . 4.100 19.551 15.903 22.512 18.412 16 20 [***************+*-**] 1
250 2 72 ASN QD 2 73 THR H 4.940 . 4.940 4.548 3.377 5.573 0.633 12 6 "[ -*.** 1 + .* 2]" 1
251 2 73 THR H 2 73 THR MG 2.800 . 2.800 3.915 3.872 3.969 1.169 18 20 [****************-+**] 1
252 2 72 ASN QB 2 73 THR H . . 4.000 3.217 3.019 3.549 . 0 0 "[ . 1 . 2]" 1
253 2 71 VAL HA 2 73 THR H 3.820 . 3.820 6.136 5.857 6.404 2.584 9 20 [********+**********-] 1
254 2 63 LYS H 2 64 GLU H 3.610 . 3.610 4.270 4.200 4.331 0.721 13 20 [************+*****-*] 1
255 2 62 GLU H 2 63 LYS H 3.980 . 3.980 2.308 2.147 2.467 . 0 0 "[ . 1 . 2]" 1
256 2 89 LEU HB2 2 90 VAL H 4.480 . 4.480 3.706 3.651 3.787 . 0 0 "[ . 1 . 2]" 1
257 2 86 TYR QD 2 90 VAL H 4.740 . 4.740 7.052 6.814 7.234 2.494 10 20 [*********+**-*******] 1
258 2 88 PHE H 2 90 VAL H 4.770 . 4.770 6.973 6.905 7.034 2.264 11 20 [**********+*****-***] 1
259 2 60 ALA MB 2 61 ARG H . . 3.370 2.676 2.575 2.789 . 0 0 "[ . 1 . 2]" 1
260 2 39 LYS QB 2 61 ARG H 5.440 . 5.440 11.917 11.337 12.819 7.379 3 20 [**+****************-] 1
261 2 40 PHE QB 2 61 ARG H 4.390 . 4.390 12.941 12.484 13.239 8.849 16 20 [************-**+****] 1
262 2 41 THR HA 2 61 ARG H 4.510 . 4.510 11.616 11.093 11.996 7.486 16 20 [************-**+****] 1
263 2 39 LYS HA 2 61 ARG H 5.390 . 5.390 11.853 11.373 12.233 6.843 5 20 [****+************-**] 1
264 2 61 ARG H 2 62 GLU HA 5.500 . 5.500 4.813 4.585 5.039 . 0 0 "[ . 1 . 2]" 1
265 2 60 ALA HA 2 61 ARG H 3.200 . 3.200 2.268 2.192 2.311 . 0 0 "[ . 1 . 2]" 1
266 2 60 ALA H 2 61 ARG H 4.870 . 4.870 4.422 4.353 4.463 . 0 0 "[ . 1 . 2]" 1
267 2 61 ARG H 2 62 GLU H 4.930 . 4.930 4.380 4.345 4.426 . 0 0 "[ . 1 . 2]" 1
268 2 70 LEU HA 2 71 VAL H 2.790 . 2.790 3.354 3.284 3.410 0.620 9 19 "[** *****+*********-*]" 1
269 2 71 VAL H 2 72 ASN QD 4.420 . 4.420 6.508 4.741 8.419 3.999 19 18 "[******** ***-*** *+*]" 1
270 2 70 LEU QB 2 71 VAL H . . 3.170 3.515 2.785 3.660 0.490 4 0 "[ . 1 . 2]" 1
271 2 54 ASN H 2 71 VAL H 5.500 . 5.500 19.208 18.780 19.485 13.985 3 20 [**+*******-*********] 1
272 2 56 PRO HA 2 71 VAL H 4.610 . 4.610 13.688 13.441 14.350 9.740 15 20 [**********-***+*****] 1
273 2 98 VAL HA 2 99 GLY H 2.750 . 2.750 2.179 2.096 2.281 . 0 0 "[ . 1 . 2]" 1
274 2 98 VAL QG 2 99 GLY H 3.340 . 3.340 2.559 2.370 2.760 . 0 0 "[ . 1 . 2]" 1
275 2 85 THR HB 2 94 GLY H 4.240 . 4.240 23.139 22.601 23.503 19.263 2 20 [*+***************-**] 1
276 2 58 VAL H 2 59 PHE HA 5.020 . 5.020 4.942 4.739 5.177 0.157 2 0 "[ . 1 . 2]" 1
277 2 58 VAL H 2 70 LEU HA 4.630 . 4.630 5.557 5.121 6.048 1.418 12 19 [*****-*****+*******2] 1
278 2 58 VAL H 2 69 PHE QB 3.130 . 3.130 8.594 8.047 8.901 5.771 13 20 [************+******-] 1
279 2 58 VAL H 2 69 PHE HA 5.020 . 5.020 9.524 9.106 9.877 4.857 12 20 [***********+*******-] 1
280 2 57 ALA H 2 58 VAL H 2.780 . 2.780 4.386 4.209 4.509 1.729 15 20 [************-*+*****] 1
281 2 58 VAL H 2 69 PHE H 3.560 . 3.560 9.105 8.799 9.382 5.822 13 20 [************+******-] 1
282 2 51 PRO HA 2 53 GLY H 3.900 . 3.900 3.229 3.040 3.430 . 0 0 "[ . 1 . 2]" 1
283 2 82 VAL HB 2 83 HIS H 3.240 . 3.240 4.210 4.123 4.263 1.023 15 20 [*******-******+*****] 1
284 2 83 HIS H 2 98 VAL QG 5.120 . 5.120 12.536 11.883 12.834 7.714 13 20 [************+****-**] 1
285 2 82 VAL HA 2 83 HIS H 2.730 . 2.730 2.131 2.089 2.165 . 0 0 "[ . 1 . 2]" 1
286 2 83 HIS H 2 84 GLY H 4.510 . 4.510 4.052 3.994 4.097 . 0 0 "[ . 1 . 2]" 1
287 2 79 THR H 2 80 LEU H 3.450 . 3.450 4.310 4.232 4.371 0.921 12 20 [**-********+********] 1
288 2 98 VAL H 2 98 VAL QG 4.130 . 4.130 2.636 2.281 2.765 . 0 0 "[ . 1 . 2]" 1
289 2 98 VAL H 2 98 VAL HB 3.190 . 3.190 2.816 2.659 3.300 0.110 10 0 "[ . 1 . 2]" 1
290 2 97 VAL HA 2 98 VAL H 2.690 . 2.690 2.216 2.172 2.262 . 0 0 "[ . 1 . 2]" 1
291 2 97 VAL H 2 98 VAL H 4.800 . 4.800 4.293 4.240 4.399 . 0 0 "[ . 1 . 2]" 1
292 2 98 VAL H 2 99 GLY H 4.520 . 4.520 4.287 4.216 4.373 . 0 0 "[ . 1 . 2]" 1
293 2 29 LEU HA 2 30 ILE H 3.320 . 3.320 3.435 3.365 3.473 0.153 19 0 "[ . 1 . 2]" 1
294 2 33 ARG H 2 33 ARG QG . . 3.260 4.191 4.153 4.223 0.963 11 20 [*-********+*********] 1
295 2 32 SER HA 2 33 ARG H 2.810 . 2.810 3.495 3.436 3.543 0.733 9 20 [*******-+***********] 1
296 2 33 ARG QG 2 34 VAL H 3.590 . 3.590 2.809 2.716 2.921 . 0 0 "[ . 1 . 2]" 1
297 2 33 ARG HA 2 34 VAL H 2.790 . 2.790 2.261 2.201 2.312 . 0 0 "[ . 1 . 2]" 1
298 2 34 VAL HA 2 35 TYR H 2.780 . 2.780 2.156 2.118 2.249 . 0 0 "[ . 1 . 2]" 1
299 2 95 ASP H 2 95 ASP QB 2.600 . 2.600 2.504 2.239 2.975 0.375 18 0 "[ . 1 . 2]" 1
300 2 94 GLY H 2 95 ASP H 4.620 . 4.620 4.288 4.133 4.402 . 0 0 "[ . 1 . 2]" 1
301 2 95 ASP H 2 96 ASN H 4.030 . 4.030 2.172 1.920 2.529 . 0 0 "[ . 1 . 2]" 1
302 2 37 ASP H 2 37 ASP HB2 3.850 . 3.850 3.403 3.163 3.976 0.126 3 0 "[ . 1 . 2]" 1
303 2 42 TYR H 2 42 TYR QB . . 3.150 2.431 2.392 2.511 . 0 0 "[ . 1 . 2]" 1
304 2 40 PHE QE 2 42 TYR H 4.300 . 4.300 8.954 8.790 9.178 4.878 3 20 [**+**********-******] 1
305 2 40 PHE QD 2 42 TYR H 3.760 . 3.760 6.830 6.673 7.050 3.290 3 20 [**+**********-******] 1
306 2 42 TYR H 2 43 ILE H 4.580 . 4.580 4.255 4.185 4.327 . 0 0 "[ . 1 . 2]" 1
307 2 41 THR H 2 42 TYR H 3.130 . 3.130 4.323 4.228 4.413 1.283 3 20 [**+**********-******] 1
308 2 40 PHE QB 2 42 TYR H 4.350 . 4.350 4.872 4.714 5.111 0.761 3 10 "[ *+*.** 1*** .*- 2]" 1
309 2 41 THR HA 2 43 ILE H 5.500 . 5.500 5.693 5.560 5.842 0.342 13 0 "[ . 1 . 2]" 1
310 2 43 ILE HA 2 44 ASN H 2.910 . 2.910 2.183 2.141 2.216 . 0 0 "[ . 1 . 2]" 1
311 1 15 VAL HA 2 45 MET H 5.500 . 5.500 12.009 11.320 12.824 7.324 1 20 [+***************-***] 1
312 2 45 MET H 2 46 ASP HA 5.220 . 5.220 4.814 4.532 4.946 . 0 0 "[ . 1 . 2]" 1
313 1 13 LYS HA 2 45 MET H 5.040 . 5.040 17.647 17.165 18.244 13.204 1 20 [+***********-*******] 1
314 2 46 ASP H 2 46 ASP QB 3.320 . 3.320 2.277 2.083 2.408 . 0 0 "[ . 1 . 2]" 1
315 2 45 MET H 2 46 ASP QB 5.310 . 5.310 5.759 5.682 5.855 0.545 3 3 "[- + . 1* . 2]" 1
316 2 85 THR H 2 85 THR HB 3.070 . 3.070 3.527 3.344 3.842 0.772 17 4 "[ * - 1 *. + 2]" 1
317 2 85 THR H 2 95 ASP HA 5.230 . 5.230 25.489 24.037 26.837 21.607 14 20 [************-+******] 1
318 2 85 THR H 2 96 ASN H 4.580 . 4.580 24.144 23.402 24.709 20.129 14 20 [************-+******] 1
319 2 85 THR H 2 86 TYR H 4.580 . 4.580 4.402 4.292 4.492 . 0 0 "[ . 1 . 2]" 1
320 2 85 THR H 2 94 GLY H 3.350 . 3.350 22.732 21.835 23.342 19.992 2 20 [*+**********-*******] 1
321 2 84 GLY H 2 85 THR H 4.820 . 4.820 3.767 2.290 3.990 . 0 0 "[ . 1 . 2]" 1
322 2 106 LYS H 2 106 LYS QG 3.880 . 3.880 3.510 1.861 4.518 0.638 5 2 "[ + - 1 . 2]" 1
323 2 98 VAL QG 2 106 LYS H 3.640 . 3.640 16.197 15.168 17.372 13.732 12 20 [*-*********+********] 1
324 2 105 GLN QB 2 106 LYS H 3.820 . 3.820 3.439 2.856 3.607 . 0 0 "[ . 1 . 2]" 1
325 2 98 VAL HB 2 106 LYS H 5.500 . 5.500 22.289 20.943 24.324 18.824 18 20 [*-***************+**] 1
326 2 105 GLN HA 2 106 LYS H 2.870 . 2.870 2.037 1.920 2.165 . 0 0 "[ . 1 . 2]" 1
327 2 98 VAL HA 2 106 LYS H 4.800 . 4.800 22.391 20.969 23.788 18.988 12 20 [*-*********+********] 1
328 2 101 ARG H 2 106 LYS H 4.610 . 4.610 13.950 12.781 15.319 10.709 12 20 [*-*********+********] 1
329 2 61 ARG H 2 66 ALA HA 5.050 . 5.050 8.670 8.229 8.998 3.948 17 20 [*************-**+***] 1
330 2 68 ASP H 2 104 LYS HA 4.580 . 4.580 20.663 19.286 22.157 17.577 9 20 [********+*******-***] 1
331 2 67 GLU QB 2 68 ASP H 3.860 . 3.860 2.508 2.237 2.817 . 0 0 "[ . 1 . 2]" 1
332 2 68 ASP H 2 105 GLN QB 3.860 . 3.860 22.427 20.531 23.924 20.064 9 20 [********+**********-] 1
333 2 68 ASP H 2 104 LYS QG 3.320 . 3.320 18.902 16.606 21.013 17.693 16 20 [************-**+****] 1
334 2 59 PHE HA 2 69 PHE H 3.950 . 3.950 4.294 4.157 4.430 0.480 13 0 "[ . 1 . 2]" 1
335 2 58 VAL HA 2 69 PHE H 5.100 . 5.100 8.105 7.988 8.212 3.112 2 20 [*+*************-****] 1
336 2 69 PHE H 2 104 LYS HA 5.380 . 5.380 18.266 17.006 19.635 14.255 9 20 [********+*******-***] 1
337 2 68 ASP HA 2 69 PHE H 2.870 . 2.870 2.032 1.943 2.133 . 0 0 "[ . 1 . 2]" 1
338 2 67 GLU QB 2 69 PHE H . . 5.180 5.372 5.140 5.581 0.401 5 0 "[ . 1 . 2]" 1
339 2 56 PRO QB 2 69 PHE H . . 4.810 12.106 11.709 12.586 7.776 15 20 [**********-***+*****] 1
340 2 69 PHE H 2 104 LYS QG 4.680 . 4.680 17.303 15.318 19.127 14.447 16 20 [************-**+****] 1
341 2 60 ALA H 2 69 PHE H 5.120 . 5.120 2.617 2.430 2.703 . 0 0 "[ . 1 . 2]" 1
342 2 82 VAL H 2 82 VAL HB 2.790 . 2.790 2.576 2.515 2.657 . 0 0 "[ . 1 . 2]" 1
343 2 40 PHE QB 2 41 THR H . . 4.190 3.210 3.073 3.250 . 0 0 "[ . 1 . 2]" 1
344 2 70 LEU H 2 70 LEU QB 3.490 . 3.490 2.359 1.921 2.519 . 0 0 "[ . 1 . 2]" 1
345 2 70 LEU H 2 104 LYS HA 3.540 . 3.540 21.842 20.651 23.228 19.688 9 20 [********+*******-***] 1
346 2 70 LEU H 2 103 ASN HA 4.630 . 4.630 20.957 20.447 21.528 16.898 14 20 [-************+******] 1
347 2 69 PHE HA 2 70 LEU H 2.600 . 2.600 2.108 2.034 2.277 . 0 0 "[ . 1 . 2]" 1
348 2 40 PHE QE 2 41 THR H 5.260 . 5.260 6.186 5.895 6.319 1.059 6 20 [*****+****-*********] 1
349 2 69 PHE H 2 70 LEU H 4.490 . 4.490 4.428 4.352 4.591 0.101 20 0 "[ . 1 . 2]" 1
350 2 40 PHE HA 2 41 THR H 3.050 . 3.050 2.078 2.028 2.157 . 0 0 "[ . 1 . 2]" 1
351 1 12 TRP HH2 2 44 ASN H 5.500 . 5.500 14.651 14.342 15.046 9.546 14 20 [*-***********+******] 1
352 1 12 TRP HZ3 2 44 ASN H 4.620 . 4.620 13.406 13.151 13.732 9.112 14 20 [*-***********+******] 1
353 2 44 ASN H 2 45 MET H 4.850 . 4.850 4.306 4.249 4.365 . 0 0 "[ . 1 . 2]" 1
354 2 64 GLU H 2 65 HIS H 2.660 . 2.660 2.494 2.258 2.714 0.054 12 0 "[ . 1 . 2]" 1
355 2 37 ASP HA 2 38 GLY H 3.390 . 3.390 2.069 2.000 2.157 . 0 0 "[ . 1 . 2]" 1
356 2 37 ASP HB2 2 38 GLY H 4.440 . 4.440 4.261 3.662 4.435 . 0 0 "[ . 1 . 2]" 1
357 2 37 ASP HB3 2 38 GLY H 4.440 . 4.440 4.364 4.205 4.573 0.133 13 0 "[ . 1 . 2]" 1
358 2 40 PHE H 2 40 PHE QB 3.490 . 3.490 2.448 2.331 2.526 . 0 0 "[ . 1 . 2]" 1
359 2 39 LYS QB 2 40 PHE H 3.680 . 3.680 2.580 2.215 2.769 . 0 0 "[ . 1 . 2]" 1
360 2 40 PHE H 2 60 ALA MB 4.770 . 4.770 9.988 9.680 10.336 5.566 8 20 [-******+************] 1
361 2 39 LYS HA 2 40 PHE H 2.960 . 2.960 3.520 3.431 3.563 0.603 10 18 "[****.****+** ***-***]" 1
362 2 39 LYS H 2 40 PHE H 4.580 . 4.580 1.740 1.542 1.982 . 0 0 "[ . 1 . 2]" 1
363 2 40 PHE H 2 41 THR H 4.620 . 4.620 4.378 4.311 4.504 . 0 0 "[ . 1 . 2]" 1
364 2 44 ASN H 2 44 ASN QB 3.560 . 3.560 2.417 2.347 2.523 . 0 0 "[ . 1 . 2]" 1
365 2 60 ALA H 2 67 GLU H 3.830 . 3.830 8.601 8.257 8.921 5.091 12 20 [***********+-*******] 1
366 2 60 ALA H 2 68 ASP H 5.500 . 5.500 6.591 6.363 6.760 1.260 8 20 [*******+***********-] 1
367 2 60 ALA H 2 61 ARG HA 5.380 . 5.380 4.859 4.727 4.959 . 0 0 "[ . 1 . 2]" 1
368 2 59 PHE HA 2 60 ALA H 2.740 . 2.740 2.278 2.216 2.374 . 0 0 "[ . 1 . 2]" 1
369 2 60 ALA H 2 68 ASP HA 3.950 . 3.950 4.024 3.830 4.210 0.260 8 0 "[ . 1 . 2]" 1
370 2 60 ALA H 2 67 GLU QB . . 3.800 7.700 7.352 7.939 4.139 8 20 [*******+***********-] 1
371 2 61 ARG HA 2 62 GLU H 3.040 . 3.040 2.194 2.134 2.240 . 0 0 "[ . 1 . 2]" 1
372 2 61 ARG QB 2 62 GLU H . . 3.180 2.858 2.758 2.898 . 0 0 "[ . 1 . 2]" 1
373 2 62 GLU H 2 62 GLU QB . . 3.410 2.591 2.198 2.879 . 0 0 "[ . 1 . 2]" 1
374 2 62 GLU H 2 66 ALA HA 3.980 . 3.980 5.197 4.634 5.584 1.604 8 20 [*******+*****-******] 1
375 2 64 GLU H 2 65 HIS HD1 4.640 . 4.640 4.329 2.588 4.568 . 0 0 "[ . 1 . 2]" 1
376 2 61 ARG HA 2 64 GLU H 5.500 . 5.500 7.485 7.340 7.665 2.165 20 20 [******************-+] 1
377 2 70 LEU H 2 104 LYS QG 4.390 . 4.390 20.783 18.969 22.467 18.077 16 20 [************-**+****] 1
378 2 70 LEU H 2 72 ASN QD 4.370 . 4.370 8.407 6.845 10.601 6.231 18 20 [********-********+**] 1
379 2 56 PRO QB 2 70 LEU H 5.500 . 5.500 12.142 11.797 12.842 7.342 15 20 [************-*+*****] 1
380 2 70 LEU H 2 71 VAL H 4.520 . 4.520 2.575 2.409 2.834 . 0 0 "[ . 1 . 2]" 1
381 2 72 ASN H 2 103 ASN HA 3.710 . 3.710 19.668 18.902 20.416 16.706 14 20 [**-**********+******] 1
382 2 72 ASN H 2 72 ASN QB 3.140 . 3.140 2.470 2.374 2.562 . 0 0 "[ . 1 . 2]" 1
383 2 70 LEU QB 2 72 ASN H . . 4.410 6.545 6.323 6.680 2.270 3 20 [**+*****-***********] 1
384 2 72 ASN H 2 72 ASN QD 3.610 . 3.610 3.887 2.495 4.587 0.977 19 7 "[ . * 1* ** *+-]" 1
385 2 73 THR H 2 73 THR HB 3.470 . 3.470 2.797 2.713 2.866 . 0 0 "[ . 1 . 2]" 1
386 2 85 THR HA 2 86 TYR H 2.900 . 2.900 2.118 2.047 2.204 . 0 0 "[ . 1 . 2]" 1
387 2 86 TYR H 2 86 TYR QD 5.010 . 5.010 2.861 2.581 3.320 . 0 0 "[ . 1 . 2]" 1
388 2 86 TYR H 2 86 TYR QB . . 3.390 2.594 2.526 2.729 . 0 0 "[ . 1 . 2]" 1
389 2 85 THR HB 2 86 TYR H 2.960 . 2.960 3.309 3.060 3.396 0.436 17 0 "[ . 1 . 2]" 1
390 2 78 ASN H 2 79 THR HA 5.280 . 5.280 4.500 4.211 4.727 . 0 0 "[ . 1 . 2]" 1
391 2 83 HIS HA 2 84 GLY H 2.840 . 2.840 2.099 2.047 2.154 . 0 0 "[ . 1 . 2]" 1
392 2 82 VAL HB 2 84 GLY H 5.500 . 5.500 4.587 4.487 4.779 . 0 0 "[ . 1 . 2]" 1
393 2 86 TYR H 2 94 GLY H 5.260 . 5.260 20.135 19.690 20.426 15.166 2 20 [*+***************-**] 1
394 2 90 VAL H 2 91 VAL H 3.030 . 3.030 4.100 3.982 4.248 1.218 10 20 [**-******+**********] 1
395 2 88 PHE H 2 91 VAL H 3.550 . 3.550 10.218 10.018 10.366 6.816 15 20 [********-*****+*****] 1
396 2 90 VAL HA 2 91 VAL H 3.370 . 3.370 2.108 2.023 2.181 . 0 0 "[ . 1 . 2]" 1
397 2 88 PHE HA 2 91 VAL H 4.900 . 4.900 8.534 8.308 8.699 3.799 1 20 [+*******-***********] 1
398 2 86 TYR QB 2 91 VAL H 4.040 . 4.040 9.409 9.249 9.657 5.617 10 20 [*********+*********-] 1
399 2 89 LEU HA 2 91 VAL H 4.180 . 4.180 6.014 5.839 6.193 2.013 10 20 [**-******+**********] 1
400 2 86 TYR QD 2 91 VAL H . . 3.430 10.553 10.291 10.909 7.479 10 20 [*********+*********-] 1
401 2 91 VAL H 2 91 VAL HB 2.740 . 2.740 2.780 2.726 2.831 0.091 6 0 "[ . 1 . 2]" 1
402 2 96 ASN HA 2 97 VAL H 2.930 . 2.930 2.302 2.165 2.519 . 0 0 "[ . 1 . 2]" 1
403 2 96 ASN H 2 97 VAL H 4.570 . 4.570 4.442 4.334 4.503 . 0 0 "[ . 1 . 2]" 1
404 2 101 ARG H 2 101 ARG QB . . 3.340 2.530 2.326 3.042 . 0 0 "[ . 1 . 2]" 1
405 2 100 LEU HA 2 101 ARG H 2.730 . 2.730 2.101 2.037 2.188 . 0 0 "[ . 1 . 2]" 1
406 2 101 ARG H 2 106 LYS QD 3.630 . 3.630 14.637 10.745 18.421 14.791 9 20 [********+*****-*****] 1
407 2 100 LEU H 2 101 ARG H 4.600 . 4.600 4.331 4.280 4.393 . 0 0 "[ . 1 . 2]" 1
408 2 103 ASN H 2 103 ASN QB . . 3.340 2.356 2.150 2.521 . 0 0 "[ . 1 . 2]" 1
409 2 103 ASN H 2 103 ASN HD21 4.630 . 4.630 2.610 2.361 3.841 . 0 0 "[ . 1 . 2]" 1
410 2 103 ASN H 2 103 ASN HD22 4.630 . 4.630 3.976 3.772 4.343 . 0 0 "[ . 1 . 2]" 1
411 2 102 ARG H 2 103 ASN H 4.120 . 4.120 4.371 4.260 4.444 0.324 5 0 "[ . 1 . 2]" 1
412 2 104 LYS HA 2 105 GLN H 2.800 . 2.800 2.298 2.098 2.499 . 0 0 "[ . 1 . 2]" 1
413 2 104 LYS QG 2 105 GLN H 3.090 . 3.090 3.916 2.855 4.632 1.542 6 15 "[*- .+***1*** ******]" 1
414 2 105 GLN H 2 105 GLN QB 3.370 . 3.370 2.500 2.351 2.901 . 0 0 "[ . 1 . 2]" 1
415 2 72 ASN QD 2 105 GLN H 5.500 . 5.500 21.814 19.498 23.954 18.454 2 20 [*+-*****************] 1
416 2 70 LEU H 2 105 GLN H 4.670 . 4.670 23.604 22.257 25.282 20.612 9 20 [********+*******-***] 1
417 2 68 ASP H 2 105 GLN H 3.610 . 3.610 22.638 21.080 24.338 20.728 9 20 [********+*******-***] 1
418 2 106 LYS H 2 106 LYS QD 3.520 . 3.520 4.563 3.115 5.562 2.042 16 16 "[** *.* ********+*-*2]" 1
419 2 65 HIS HD1 2 106 LYS QG 3.580 . 3.580 17.901 14.589 21.420 17.840 16 20 [***************+*-**] 1
420 1 14 HIS HA 1 15 VAL H 3.300 . 3.300 2.172 2.050 2.286 . 0 0 "[ . 1 . 2]" 1
421 1 16 ASN H 1 16 ASN HB2 4.070 . 4.070 3.323 2.482 3.932 . 0 0 "[ . 1 . 2]" 1
422 1 13 LYS HA 1 14 HIS H 3.070 . 3.070 2.235 2.151 2.408 . 0 0 "[ . 1 . 2]" 1
423 1 9 GLY H 2 47 LEU H 3.920 . 3.920 18.812 17.841 19.559 15.639 15 20 [**************+**-**] 1
424 1 8 PHE H 1 8 PHE QD 3.520 . 3.520 2.659 2.127 3.537 0.017 10 0 "[ . 1 . 2]" 1
425 1 15 VAL H 2 43 ILE H 4.060 . 4.060 12.900 12.542 13.474 9.414 1 20 [+***-***************] 1
426 1 8 PHE QD 2 46 ASP QB 3.480 . 3.480 14.518 14.071 15.079 11.599 6 20 [*****+*********-****] 1
427 1 12 TRP HZ3 2 46 ASP QB 4.020 . 4.020 15.394 15.054 15.767 11.747 15 20 [********-*****+*****] 1
428 1 12 TRP HZ3 2 44 ASN QB . . 3.360 13.618 13.334 14.142 10.782 7 20 [******+*-***********] 1
429 1 8 PHE QB 1 9 GLY H 4.020 . 4.020 2.623 1.728 3.059 . 0 0 "[ . 1 . 2]" 1
430 1 12 TRP QB 1 12 TRP HD1 3.370 . 3.370 2.547 2.353 2.608 . 0 0 "[ . 1 . 2]" 1
431 1 9 GLY QA 1 10 GLY H . . 3.050 2.205 2.090 2.253 . 0 0 "[ . 1 . 2]" 1
432 1 8 PHE HA 1 9 GLY H 3.410 . 3.410 2.302 2.046 2.877 . 0 0 "[ . 1 . 2]" 1
433 1 14 HIS H 1 14 HIS HD2 4.100 . 4.100 3.170 2.042 4.185 0.085 7 0 "[ . 1 . 2]" 1
434 1 16 ASN H 1 16 ASN HB3 4.070 . 4.070 2.814 2.418 3.495 . 0 0 "[ . 1 . 2]" 1
435 1 13 LYS QB 1 14 HIS H . . 4.140 3.559 3.292 3.836 . 0 0 "[ . 1 . 2]" 1
436 1 11 ARG HA 1 12 TRP H 2.810 . 2.810 2.255 2.060 2.835 0.025 3 0 "[ . 1 . 2]" 1
437 1 12 TRP H 1 12 TRP QB 3.290 . 3.290 2.278 2.011 2.485 . 0 0 "[ . 1 . 2]" 1
438 1 12 TRP HH2 2 46 ASP QB 4.030 . 4.030 16.325 15.997 16.677 12.647 15 20 [********-*****+*****] 1
439 1 8 PHE QB 2 46 ASP QB 4.410 . 4.410 12.998 12.671 13.390 8.980 6 20 [*****+*********-****] 1
440 1 12 TRP QB 2 46 ASP QB 5.030 . 5.030 15.880 15.440 16.601 11.571 7 20 [******+**********-**] 1
441 1 11 ARG HB3 1 12 TRP H 4.710 . 4.710 4.249 3.859 4.501 . 0 0 "[ . 1 . 2]" 1
442 2 99 GLY H 2 106 LYS QG 4.270 . 4.270 20.164 16.679 22.797 18.527 9 20 [********+*****-*****] 1
443 1 13 LYS H 2 46 ASP QB . . 4.000 14.389 13.869 15.248 11.248 7 20 [******+**********-**] 1
444 1 15 VAL QG 1 16 ASN H . . 3.920 3.271 2.392 3.526 . 0 0 "[ . 1 . 2]" 1
445 1 15 VAL H 1 15 VAL QG . . 3.380 2.238 2.042 2.721 . 0 0 "[ . 1 . 2]" 1
446 1 15 VAL H 1 15 VAL HB 3.700 . 3.700 3.066 2.779 3.501 . 0 0 "[ . 1 . 2]" 1
447 2 41 THR H 2 60 ALA MB 4.780 . 4.780 7.499 7.181 7.809 3.029 8 20 [*******+****-*******] 1
448 2 65 HIS QB 2 106 LYS QG . . 3.710 18.273 14.697 21.756 18.046 16 20 [************-**+****] 1
449 1 12 TRP HZ2 2 46 ASP QB . . 3.990 17.738 17.430 18.041 14.051 6 20 [*****+**-***********] 1
450 1 9 GLY H 2 46 ASP QB 4.790 . 4.790 15.054 14.261 15.599 10.809 15 20 [**************+**-**] 1
451 1 11 ARG H 2 46 ASP QB . . 4.130 15.722 15.234 16.740 12.610 11 20 [**********+****-****] 1
452 1 12 TRP H 2 46 ASP QB . . 4.210 17.155 16.387 17.898 13.688 7 20 [******+********-****] 1
453 2 101 ARG H 2 104 LYS QG 4.880 . 4.880 9.941 8.152 11.320 6.440 14 20 [************-+******] 1
454 2 39 LYS QD 2 62 GLU QB . . 3.680 12.216 9.251 13.847 10.167 7 20 [******+*-***********] 1
455 1 14 HIS HB2 1 15 VAL H 4.820 . 4.820 3.582 2.824 4.573 . 0 0 "[ . 1 . 2]" 1
456 2 33 ARG H 2 33 ARG QD 5.210 . 5.210 5.092 4.741 5.265 0.055 5 0 "[ . 1 . 2]" 1
457 2 44 ASN H 2 45 MET HA 5.450 . 5.450 5.155 5.047 5.243 . 0 0 "[ . 1 . 2]" 1
458 2 39 LYS QD 2 40 PHE H 4.650 . 4.650 4.491 3.229 5.258 0.608 4 2 "[ +. 1 . -2]" 1
459 2 40 PHE QD 2 61 ARG H 5.180 . 5.180 13.050 12.813 13.392 8.212 16 20 [-**************+****] 1
460 1 16 ASN H 2 43 ILE H 5.090 . 5.090 13.027 12.032 13.723 8.633 1 20 [+*******-***********] 1
461 2 43 ILE H 2 44 ASN H 5.500 . 5.500 4.116 4.008 4.171 . 0 0 "[ . 1 . 2]" 1
462 1 12 TRP QB 1 13 LYS H 4.160 . 4.160 3.558 3.369 3.780 . 0 0 "[ . 1 . 2]" 1
463 2 40 PHE QD 2 41 THR H 4.260 . 4.260 4.048 3.715 4.171 . 0 0 "[ . 1 . 2]" 1
464 2 39 LYS HA 2 39 LYS QD 3.420 . 3.420 3.452 1.849 4.232 0.812 10 10 "[**-*. * + ** **2]" 1
465 2 40 PHE H 2 40 PHE QD 4.170 . 4.170 2.813 2.622 3.098 . 0 0 "[ . 1 . 2]" 1
466 2 40 PHE QE 2 42 TYR QB 4.100 . 4.100 8.845 8.615 9.099 4.999 12 20 [****-******+********] 1
467 1 13 LYS H 1 13 LYS HG2 5.380 . 5.380 4.504 4.308 5.363 . 0 0 "[ . 1 . 2]" 1
468 1 13 LYS H 1 13 LYS HG3 5.380 . 5.380 4.719 4.220 4.829 . 0 0 "[ . 1 . 2]" 1
469 1 13 LYS HG2 1 14 HIS H 4.990 . 4.990 2.788 2.253 4.647 . 0 0 "[ . 1 . 2]" 1
470 1 13 LYS HG3 1 14 HIS H 4.990 . 4.990 2.843 2.319 3.125 . 0 0 "[ . 1 . 2]" 1
471 1 13 LYS HD2 1 14 HIS H 5.500 . 5.500 4.741 2.744 5.351 . 0 0 "[ . 1 . 2]" 1
472 1 13 LYS HD3 1 14 HIS H 5.500 . 5.500 4.957 4.311 5.417 . 0 0 "[ . 1 . 2]" 1
473 1 14 HIS HB3 1 15 VAL H 4.820 . 4.820 3.590 2.823 4.385 . 0 0 "[ . 1 . 2]" 1
474 1 15 VAL H 1 16 ASN H 4.040 . 4.040 2.636 1.972 3.938 . 0 0 "[ . 1 . 2]" 1
475 1 9 GLY H 2 46 ASP HA 4.150 . 4.150 18.735 17.911 19.256 15.106 14 20 [*************+***-**] 1
476 1 8 PHE QD 1 9 GLY H 4.100 . 4.100 3.718 2.325 4.148 0.048 5 0 "[ . 1 . 2]" 1
477 1 12 TRP H 1 12 TRP HD1 3.680 . 3.680 3.382 3.035 3.810 0.130 7 0 "[ . 1 . 2]" 1
478 1 9 GLY H 1 10 GLY H 4.440 . 4.440 4.276 3.729 4.448 0.008 3 0 "[ . 1 . 2]" 1
479 1 8 PHE H 1 9 GLY H 4.650 . 4.650 4.488 4.283 4.633 . 0 0 "[ . 1 . 2]" 1
480 1 10 GLY H 1 12 TRP H 5.020 . 5.020 4.995 4.288 5.096 0.076 11 0 "[ . 1 . 2]" 1
481 1 11 ARG H 1 11 ARG HB3 3.960 . 3.960 3.188 2.327 3.805 . 0 0 "[ . 1 . 2]" 1
482 1 11 ARG H 1 11 ARG HB2 3.960 . 3.960 2.875 2.492 3.773 . 0 0 "[ . 1 . 2]" 1
483 1 11 ARG HB2 1 12 TRP H 4.710 . 4.710 4.411 3.922 4.630 . 0 0 "[ . 1 . 2]" 1
484 1 6 PRO HB3 1 7 ASP H 4.310 . 4.310 3.903 2.792 4.382 0.072 7 0 "[ . 1 . 2]" 1
485 1 6 PRO HB2 1 7 ASP H 4.310 . 4.310 3.635 2.405 4.247 . 0 0 "[ . 1 . 2]" 1
486 1 18 PHE HB2 1 19 ASP H 4.760 . 4.760 4.269 3.464 4.589 . 0 0 "[ . 1 . 2]" 1
487 1 18 PHE HA 1 18 PHE QD 3.600 . 3.600 2.709 2.421 3.111 . 0 0 "[ . 1 . 2]" 1
488 1 8 PHE HA 1 8 PHE QD 3.830 . 3.830 3.752 3.697 3.782 . 0 0 "[ . 1 . 2]" 1
489 1 18 PHE HA 1 18 PHE QE 4.590 . 4.590 4.556 4.462 4.625 0.035 2 0 "[ . 1 . 2]" 1
490 1 12 TRP HA 1 12 TRP HZ3 4.630 . 4.630 4.620 4.420 4.679 0.049 12 0 "[ . 1 . 2]" 1
491 1 18 PHE QD 1 19 ASP H 4.730 . 4.730 4.080 2.790 4.760 0.030 19 0 "[ . 1 . 2]" 1
492 1 18 PHE H 1 18 PHE QD 4.650 . 4.650 3.923 2.447 4.553 . 0 0 "[ . 1 . 2]" 1
493 1 12 TRP HZ3 1 13 LYS H 5.300 . 5.300 5.151 4.586 5.324 0.024 10 0 "[ . 1 . 2]" 1
494 1 13 LYS HG2 1 14 HIS HA 5.500 . 5.500 4.498 4.181 5.585 0.085 8 0 "[ . 1 . 2]" 1
495 1 13 LYS HG3 1 14 HIS HA 5.500 . 5.500 5.215 3.392 5.537 0.037 2 0 "[ . 1 . 2]" 1
496 1 14 HIS HA 1 15 VAL HB 5.050 . 5.050 4.445 4.105 4.873 . 0 0 "[ . 1 . 2]" 1
497 1 16 ASN HA 1 17 HIS H 3.560 . 3.560 2.179 2.001 2.634 . 0 0 "[ . 1 . 2]" 1
498 1 19 ASP H 1 19 ASP HB3 4.070 . 4.070 2.871 2.358 3.705 . 0 0 "[ . 1 . 2]" 1
499 1 19 ASP H 1 19 ASP HB2 4.070 . 4.070 3.050 2.382 3.986 . 0 0 "[ . 1 . 2]" 1
500 1 18 PHE HB3 1 19 ASP H 4.760 . 4.760 3.786 2.101 4.466 . 0 0 "[ . 1 . 2]" 1
501 1 14 HIS H 1 15 VAL HA 5.430 . 5.430 5.388 5.085 5.519 0.089 7 0 "[ . 1 . 2]" 1
502 1 20 GLU H 1 20 GLU HG2 5.190 . 5.190 3.587 1.858 5.207 0.017 1 0 "[ . 1 . 2]" 1
503 1 20 GLU H 1 20 GLU HG3 5.190 . 5.190 3.852 2.232 4.712 . 0 0 "[ . 1 . 2]" 1
504 1 19 ASP HA 1 20 GLU H 3.440 . 3.440 2.935 2.024 3.490 0.050 12 0 "[ . 1 . 2]" 1
505 1 19 ASP H 1 20 GLU HA 4.680 . 4.680 4.563 3.749 4.797 0.117 4 0 "[ . 1 . 2]" 1
506 1 15 VAL HB 1 16 ASN H 4.370 . 4.370 4.359 4.065 4.422 0.052 14 0 "[ . 1 . 2]" 1
507 1 3 LYS H 1 4 PRO HB3 5.000 . 5.000 5.040 4.838 5.155 0.155 20 0 "[ . 1 . 2]" 1
508 1 14 HIS HA 1 16 ASN H 5.320 . 5.320 4.012 3.356 5.346 0.026 8 0 "[ . 1 . 2]" 1
509 1 14 HIS HA 2 44 ASN H 5.500 . 5.500 12.450 12.088 12.883 7.383 18 20 [****-************+**] 1
510 1 7 ASP HA 1 8 PHE H 3.550 . 3.550 2.705 2.048 3.544 . 0 0 "[ . 1 . 2]" 1
511 1 10 GLY H 1 11 ARG H 4.160 . 4.160 3.333 1.679 3.933 . 0 0 "[ . 1 . 2]" 1
512 1 11 ARG H 1 12 TRP H 3.680 . 3.680 3.577 2.475 3.750 0.070 10 0 "[ . 1 . 2]" 1
513 1 21 ALA MB 1 22 PRO HD3 4.510 . 4.510 3.616 2.835 3.997 . 0 0 "[ . 1 . 2]" 1
514 1 12 TRP HA 1 12 TRP HD1 4.790 . 4.790 4.270 4.118 4.383 . 0 0 "[ . 1 . 2]" 1
515 1 3 LYS HA 1 4 PRO HD3 3.650 . 3.650 2.245 2.031 2.447 . 0 0 "[ . 1 . 2]" 1
516 1 3 LYS HA 1 4 PRO HD2 3.650 . 3.650 2.315 2.070 2.745 . 0 0 "[ . 1 . 2]" 1
517 1 5 ALA HA 1 6 PRO HD3 3.270 . 3.270 2.161 1.940 2.636 . 0 0 "[ . 1 . 2]" 1
518 1 21 ALA HA 1 22 PRO HD3 3.400 . 3.400 2.180 1.922 2.532 . 0 0 "[ . 1 . 2]" 1
519 1 5 ALA HA 1 6 PRO HD2 3.270 . 3.270 2.502 2.174 2.870 . 0 0 "[ . 1 . 2]" 1
520 1 18 PHE HA 1 19 ASP H 3.120 . 3.120 2.411 2.064 3.258 0.138 9 0 "[ . 1 . 2]" 1
521 1 17 HIS H 1 18 PHE H 5.070 . 5.070 3.583 2.280 4.532 . 0 0 "[ . 1 . 2]" 1
522 1 18 PHE H 1 19 ASP H 5.370 . 5.370 3.467 1.521 4.404 . 0 0 "[ . 1 . 2]" 1
523 1 19 ASP H 1 20 GLU H 3.850 . 3.850 2.910 2.050 4.004 0.154 2 0 "[ . 1 . 2]" 1
524 1 7 ASP H 1 8 PHE H 4.760 . 4.760 4.029 2.257 4.623 . 0 0 "[ . 1 . 2]" 1
525 2 28 TRP H 2 29 LEU H 4.150 . 4.150 2.331 2.186 2.486 . 0 0 "[ . 1 . 2]" 1
526 2 55 PHE HA 2 56 PRO HG2 5.500 . 5.500 4.495 4.396 4.582 . 0 0 "[ . 1 . 2]" 1
527 2 55 PHE HA 2 56 PRO HG3 5.500 . 5.500 4.520 4.452 4.599 . 0 0 "[ . 1 . 2]" 1
528 1 21 ALA HA 1 22 PRO HD2 3.400 . 3.400 2.536 2.124 3.159 . 0 0 "[ . 1 . 2]" 1
529 2 70 LEU HA 2 72 ASN H 4.730 . 4.730 6.788 6.579 7.003 2.273 20 20 [********-**********+] 1
530 2 76 GLU HA 2 78 ASN H 3.600 . 3.600 5.186 4.950 5.326 1.726 10 20 [**-******+**********] 1
531 1 6 PRO HA 1 7 ASP H 3.380 . 3.380 2.405 2.109 3.469 0.089 12 0 "[ . 1 . 2]" 1
532 1 17 HIS HA 1 18 PHE H 3.300 . 3.300 2.704 2.098 3.425 0.125 4 0 "[ . 1 . 2]" 1
533 2 74 THR H 2 75 VAL H 2.780 . 2.780 4.391 4.314 4.471 1.691 14 20 [*************+***-**] 1
534 1 8 PHE QD 1 12 TRP HZ2 4.050 . 4.050 2.983 2.124 3.986 . 0 0 "[ . 1 . 2]" 1
535 1 21 ALA MB 1 22 PRO HD2 4.510 . 4.510 3.244 2.123 4.229 . 0 0 "[ . 1 . 2]" 1
536 1 17 HIS HA 1 17 HIS HD2 4.950 . 4.950 3.336 2.345 4.887 . 0 0 "[ . 1 . 2]" 1
537 1 14 HIS HA 1 14 HIS HD2 4.940 . 4.940 4.484 2.951 4.930 . 0 0 "[ . 1 . 2]" 1
538 1 12 TRP H 1 13 LYS H 4.930 . 4.930 4.258 4.154 4.398 . 0 0 "[ . 1 . 2]" 1
539 1 13 LYS H 1 14 HIS H 5.200 . 5.200 4.373 4.153 4.468 . 0 0 "[ . 1 . 2]" 1
540 2 34 VAL H 2 35 TYR HA 5.500 . 5.500 4.975 4.872 5.043 . 0 0 "[ . 1 . 2]" 1
541 2 61 ARG QB 2 63 LYS H 4.630 . 4.630 2.367 2.232 2.505 . 0 0 "[ . 1 . 2]" 1
542 2 41 THR H 2 42 TYR QB 4.380 . 4.380 5.885 5.827 5.951 1.571 12 20 [***********+*-******] 1
543 2 42 TYR QB 2 43 ILE H 3.870 . 3.870 3.372 3.239 3.507 . 0 0 "[ . 1 . 2]" 1
544 2 48 THR H 2 49 ARG QG 4.240 . 4.240 3.861 3.649 4.141 . 0 0 "[ . 1 . 2]" 1
545 2 48 THR HG1 2 49 ARG H 5.500 . 5.500 4.037 2.887 5.417 . 0 0 "[ . 1 . 2]" 1
546 2 55 PHE H 2 56 PRO HD2 5.500 . 5.500 4.779 4.728 4.831 . 0 0 "[ . 1 . 2]" 1
547 2 52 THR HA 2 55 PHE H 4.330 . 4.330 7.315 7.051 7.650 3.320 9 20 [*-******+***********] 1
548 2 73 THR MG 2 74 THR H 4.090 . 4.090 2.476 2.232 2.556 . 0 0 "[ . 1 . 2]" 1
549 2 72 ASN QD 2 74 THR H 5.360 . 5.360 7.251 5.487 7.937 2.577 3 18 "[**+****-********* *]" 1
550 2 57 ALA H 2 57 ALA MB . . 3.300 2.329 2.265 2.363 . 0 0 "[ . 1 . 2]" 1
551 2 57 ALA H 2 69 PHE QB 4.570 . 4.570 11.685 11.493 12.204 7.634 15 20 [**************+***-*] 1
552 2 57 ALA H 2 70 LEU QB 4.650 . 4.650 8.638 8.023 9.540 4.890 1 20 [+*****************-*] 1
553 2 56 PRO QB 2 58 VAL H 3.330 . 3.330 5.052 4.702 5.406 2.076 15 20 [************-*+*****] 1
554 2 62 GLU H 2 65 HIS QB 4.910 . 4.910 7.767 7.446 8.194 3.284 9 20 [********+***-*******] 1
555 2 64 GLU H 2 65 HIS HA 4.550 . 4.550 5.178 5.001 5.362 0.812 12 17 "[****.**-***+**.* ***]" 1
556 2 67 GLU H 2 67 GLU QB 3.380 . 3.380 2.625 2.465 2.696 . 0 0 "[ . 1 . 2]" 1
557 2 67 GLU HA 2 68 ASP H 2.960 . 2.960 2.327 2.231 2.424 . 0 0 "[ . 1 . 2]" 1
558 2 72 ASN H 2 73 THR MG 4.200 . 4.200 5.888 5.670 6.031 1.831 10 20 [*********+-*********] 1
559 2 73 THR H 2 74 THR HA 5.360 . 5.360 4.691 4.584 4.824 . 0 0 "[ . 1 . 2]" 1
560 2 73 THR H 2 103 ASN QB . . 4.070 20.427 19.912 20.998 16.928 1 20 [+******-************] 1
561 2 76 GLU QB 2 78 ASN H 4.750 . 4.750 4.564 4.358 4.741 . 0 0 "[ . 1 . 2]" 1
562 2 51 PRO HD2 2 52 THR H 5.500 . 5.500 5.038 4.943 5.126 . 0 0 "[ . 1 . 2]" 1
563 2 51 PRO HD3 2 52 THR H 5.500 . 5.500 5.638 5.590 5.690 0.190 18 0 "[ . 1 . 2]" 1
564 2 76 GLU HA 2 79 THR H 4.350 . 4.350 4.675 4.617 4.759 0.409 14 0 "[ . 1 . 2]" 1
565 2 79 THR H 2 80 LEU QB 5.500 . 5.500 5.955 5.843 6.024 0.524 12 3 "[ . 1-+ *. 2]" 1
566 2 82 VAL H 2 83 HIS HA 5.500 . 5.500 5.042 4.966 5.128 . 0 0 "[ . 1 . 2]" 1
567 2 84 GLY H 2 85 THR HA 4.850 . 4.850 4.518 4.369 4.631 . 0 0 "[ . 1 . 2]" 1
568 2 90 VAL H 2 91 VAL HA 4.880 . 4.880 4.531 4.456 4.686 . 0 0 "[ . 1 . 2]" 1
569 2 90 VAL H 2 91 VAL HB 4.350 . 4.350 6.183 6.042 6.296 1.946 10 20 [*-*******+**********] 1
570 2 92 ARG QG 2 94 GLY H 4.910 . 4.910 3.498 3.012 3.908 . 0 0 "[ . 1 . 2]" 1
571 2 85 THR HB 2 96 ASN H 4.290 . 4.290 23.966 23.643 24.281 19.991 20 20 [*****************-*+] 1
572 2 95 ASP HA 2 96 ASN H 3.360 . 3.360 3.231 2.924 3.410 0.050 14 0 "[ . 1 . 2]" 1
573 2 99 GLY H 2 106 LYS QD 5.090 . 5.090 20.102 16.147 24.257 19.167 9 20 [********+*****-*****] 1
574 2 101 ARG H 2 105 GLN HA 4.480 . 4.480 13.192 12.354 13.826 9.346 8 20 [*-*****+************] 1
575 2 104 LYS H 2 104 LYS QG 4.000 . 4.000 2.217 1.736 3.727 . 0 0 "[ . 1 . 2]" 1
576 2 101 ARG QB 2 104 LYS H 4.560 . 4.560 6.620 5.409 7.501 2.941 16 20 [**********-****+****] 1
577 2 69 PHE HA 2 105 GLN H 4.020 . 4.020 22.450 21.093 24.228 20.208 9 20 [********+*******-***] 1
578 2 100 LEU HA 2 106 LYS H 4.080 . 4.080 15.968 14.888 17.382 13.302 12 20 [*-*********+********] 1
579 2 36 ASP HA 2 37 ASP H 2.930 . 2.930 2.251 2.202 2.308 . 0 0 "[ . 1 . 2]" 1
580 2 37 ASP H 2 37 ASP HB3 3.850 . 3.850 2.782 2.609 3.230 . 0 0 "[ . 1 . 2]" 1
581 1 3 LYS H 1 3 LYS QB 3.560 . 3.560 2.776 2.416 3.414 . 0 0 "[ . 1 . 2]" 1
582 1 3 LYS HA 1 4 PRO QD 2.970 . 2.970 2.008 1.937 2.132 . 0 0 "[ . 1 . 2]" 1
583 1 5 ALA HA 1 6 PRO QD 2.850 . 2.850 2.000 1.904 2.147 . 0 0 "[ . 1 . 2]" 1
584 1 7 ASP H 1 7 ASP QB 3.540 . 3.540 2.725 2.313 3.387 . 0 0 "[ . 1 . 2]" 1
585 1 7 ASP QB 1 8 PHE H 3.700 . 3.700 2.644 1.705 3.736 0.036 15 0 "[ . 1 . 2]" 1
586 1 8 PHE QD 1 9 GLY QA 4.620 . 4.620 3.526 2.723 4.186 . 0 0 "[ . 1 . 2]" 1
587 1 10 GLY QA 2 47 LEU H 5.340 . 5.340 19.995 19.032 20.917 15.577 11 20 [*******-**+*********] 1
588 1 11 ARG H 1 11 ARG QB 3.190 . 3.190 2.562 2.198 3.247 0.057 14 0 "[ . 1 . 2]" 1
589 1 11 ARG H 1 11 ARG QD 4.730 . 4.730 4.129 2.945 4.775 0.045 17 0 "[ . 1 . 2]" 1
590 1 11 ARG QB 2 47 LEU H 4.730 . 4.730 17.382 16.093 18.648 13.918 11 20 [**********+******-**] 1
591 1 11 ARG QD 1 12 TRP H 4.880 . 4.880 3.813 2.951 4.687 . 0 0 "[ . 1 . 2]" 1
592 1 13 LYS H 1 13 LYS QG 4.650 . 4.650 4.092 3.887 4.490 . 0 0 "[ . 1 . 2]" 1
593 1 13 LYS QB 2 45 MET H . . 4.350 14.373 13.534 16.981 12.631 7 20 [******+**********-**] 1
594 1 13 LYS QG 1 14 HIS H 4.310 . 4.310 2.428 2.179 3.079 . 0 0 "[ . 1 . 2]" 1
595 1 13 LYS QD 1 14 HIS H 4.690 . 4.690 4.271 2.714 4.718 0.028 12 0 "[ . 1 . 2]" 1
596 1 14 HIS H 1 14 HIS QB 3.430 . 3.430 2.577 2.393 2.800 . 0 0 "[ . 1 . 2]" 1
597 1 14 HIS HA 1 15 VAL QG 4.490 . 4.490 3.694 3.281 4.220 . 0 0 "[ . 1 . 2]" 1
598 1 14 HIS QB 1 14 HIS HD2 3.440 . 3.440 2.753 2.538 3.065 . 0 0 "[ . 1 . 2]" 1
599 1 14 HIS QB 1 16 ASN H 5.260 . 5.260 3.084 2.268 5.160 . 0 0 "[ . 1 . 2]" 1
600 1 15 VAL H 1 16 ASN QB 4.280 . 4.280 3.967 3.641 4.308 0.028 9 0 "[ . 1 . 2]" 1
601 1 15 VAL QG 1 16 ASN HA 4.260 . 4.260 3.568 3.349 3.806 . 0 0 "[ . 1 . 2]" 1
602 1 15 VAL QG 2 44 ASN H 4.570 . 4.570 5.210 4.860 5.757 1.187 1 16 "[+**-.******* *.* ***]" 1
603 1 15 VAL QG 2 44 ASN HA . . 3.450 6.983 6.632 7.427 3.977 1 20 [+***************-***] 1
604 1 15 VAL QG 2 45 MET H . . 3.650 7.253 6.866 7.630 3.980 1 20 [+***************-***] 1
605 1 15 VAL QG 2 45 MET QB 4.040 . 4.040 6.402 6.019 6.763 2.723 18 20 [****************-+**] 1
606 1 15 VAL QG 2 56 PRO QD 5.190 . 5.190 10.341 9.989 10.741 5.551 8 20 [*******+*****-******] 1
607 1 15 VAL QG 2 57 ALA H 4.370 . 4.370 12.193 11.543 12.688 8.318 2 20 [*+***********-******] 1
608 1 15 VAL QG 2 58 VAL H 3.830 . 3.830 11.812 11.079 12.492 8.662 2 20 [*+***********-******] 1
609 1 15 VAL QG 2 58 VAL HA 3.470 . 3.470 10.154 9.524 10.671 7.201 2 20 [*+***********-******] 1
610 1 15 VAL QG 2 59 PHE H 3.400 . 3.400 10.167 9.466 10.747 7.347 2 20 [*+****-*************] 1
611 1 16 ASN H 1 16 ASN QB 3.360 . 3.360 2.649 2.215 3.249 . 0 0 "[ . 1 . 2]" 1
612 1 16 ASN QB 2 43 ILE H 3.950 . 3.950 11.902 8.630 13.066 9.116 16 20 [********-******+****] 1
613 1 17 HIS QB 1 18 PHE H 4.470 . 4.470 3.345 1.744 4.076 . 0 0 "[ . 1 . 2]" 1
614 1 18 PHE H 1 18 PHE QB 3.540 . 3.540 2.652 2.244 3.464 . 0 0 "[ . 1 . 2]" 1
615 1 18 PHE QB 1 19 ASP H 4.090 . 4.090 3.497 2.084 4.031 . 0 0 "[ . 1 . 2]" 1
616 1 19 ASP H 1 19 ASP QB 3.400 . 3.400 2.543 2.244 3.319 . 0 0 "[ . 1 . 2]" 1
617 1 19 ASP QB 1 20 GLU H 4.350 . 4.350 2.965 1.684 3.953 . 0 0 "[ . 1 . 2]" 1
618 1 20 GLU H 1 20 GLU QG 4.370 . 4.370 3.127 1.850 4.365 . 0 0 "[ . 1 . 2]" 1
619 1 21 ALA MB 1 22 PRO QD 3.690 . 3.690 3.000 2.074 3.595 . 0 0 "[ . 1 . 2]" 1
620 1 24 GLU H 1 24 GLU QG 4.710 . 4.710 3.525 1.926 4.374 . 0 0 "[ . 1 . 2]" 1
621 2 28 TRP H 2 28 TRP QB 3.630 . 3.630 2.941 2.875 3.005 . 0 0 "[ . 1 . 2]" 1
622 2 29 LEU QB 2 30 ILE H 4.420 . 4.420 2.926 2.777 3.129 . 0 0 "[ . 1 . 2]" 1
623 2 30 ILE H 2 30 ILE HB 3.610 . 3.610 2.296 2.190 2.391 . 0 0 "[ . 1 . 2]" 1
624 2 32 SER H 2 32 SER QB 2.900 . 2.900 2.516 2.335 2.872 . 0 0 "[ . 1 . 2]" 1
625 2 32 SER H 2 32 SER HG 3.550 . 3.550 3.272 2.691 4.318 0.768 5 3 "[ + 1 * - 2]" 1
626 2 32 SER HA 2 32 SER HG 3.460 . 3.460 2.947 2.249 4.020 0.560 4 3 "[ - +. 1 . *]" 1
627 2 34 VAL H 2 34 VAL HB 2.970 . 2.970 2.900 2.815 2.983 0.013 11 0 "[ . 1 . 2]" 1
628 2 35 TYR H 2 35 TYR QB 2.920 . 2.920 3.311 3.272 3.416 0.496 1 0 "[ . 1 . 2]" 1
629 2 36 ASP H 2 36 ASP QB 3.020 . 3.020 3.068 3.002 3.174 0.154 11 0 "[ . 1 . 2]" 1
630 2 36 ASP QB 2 37 ASP H 3.710 . 3.710 2.170 2.104 2.267 . 0 0 "[ . 1 . 2]" 1
631 2 37 ASP H 2 37 ASP QB 3.040 . 3.040 2.660 2.521 3.097 0.057 3 0 "[ . 1 . 2]" 1
632 2 37 ASP QB 2 38 GLY H 3.800 . 3.800 3.828 3.494 3.923 0.123 19 0 "[ . 1 . 2]" 1
633 2 39 LYS HA 2 62 GLU QB 4.980 . 4.980 12.133 10.922 13.073 8.093 7 20 [******+************-] 1
634 2 39 LYS QE 2 62 GLU QB 4.140 . 4.140 12.329 9.523 14.266 10.126 4 20 [***+********-*******] 1
635 2 41 THR H 2 41 THR HB 3.210 . 3.210 2.596 2.569 2.643 . 0 0 "[ . 1 . 2]" 1
636 2 41 THR HB 2 42 TYR H 3.910 . 3.910 4.163 4.042 4.235 0.325 20 0 "[ . 1 . 2]" 1
637 2 47 LEU H 2 48 THR HG1 5.340 . 5.340 3.682 3.404 3.986 . 0 0 "[ . 1 . 2]" 1
638 2 48 THR H 2 48 THR HB 3.240 . 3.240 3.073 2.449 3.502 0.262 17 0 "[ . 1 . 2]" 1
639 2 48 THR H 2 48 THR HG1 3.610 . 3.610 2.098 1.798 2.292 . 0 0 "[ . 1 . 2]" 1
640 2 48 THR HB 2 49 ARG H 3.920 . 3.920 4.052 3.603 4.376 0.456 6 0 "[ . 1 . 2]" 1
641 2 48 THR HB 2 49 ARG HA 4.840 . 4.840 5.015 4.308 5.929 1.089 6 8 "[* *-+ * * * .* 2]" 1
642 2 50 PHE H 2 50 PHE QB 3.490 . 3.490 2.549 2.485 2.635 . 0 0 "[ . 1 . 2]" 1
643 2 51 PRO HA 2 51 PRO QD 3.840 . 3.840 3.528 3.506 3.543 . 0 0 "[ . 1 . 2]" 1
644 2 51 PRO QB 2 54 ASN QD 4.710 . 4.710 6.431 4.435 7.494 2.784 12 18 "[**-********+**.*** *]" 1
645 2 51 PRO QD 2 52 THR H 4.740 . 4.740 4.703 4.644 4.744 0.004 11 0 "[ . 1 . 2]" 1
646 2 52 THR HB 2 53 GLY H 4.110 . 4.110 3.925 3.620 4.049 . 0 0 "[ . 1 . 2]" 1
647 2 52 THR HB 2 54 ASN H 4.810 . 4.810 3.455 3.151 3.845 . 0 0 "[ . 1 . 2]" 1
648 2 52 THR HB 2 55 PHE H 5.260 . 5.260 6.493 6.257 6.818 1.558 3 20 [**+*-***************] 1
649 2 52 THR HB 2 55 PHE QD 4.600 . 4.600 7.449 7.051 7.747 3.147 3 20 [**+**********-******] 1
650 2 53 GLY H 2 54 ASN QD 4.990 . 4.990 5.915 3.930 6.758 1.768 8 14 "[** .**+****-*.* * *]" 1
651 2 54 ASN QD 2 55 PHE H 5.440 . 5.440 5.059 4.204 5.910 0.470 20 0 "[ . 1 . 2]" 1
652 2 55 PHE H 2 56 PRO QD 4.630 . 4.630 4.383 4.348 4.416 . 0 0 "[ . 1 . 2]" 1
653 2 55 PHE HA 2 56 PRO QD 2.820 . 2.820 2.125 2.057 2.186 . 0 0 "[ . 1 . 2]" 1
654 2 56 PRO QD 2 57 ALA H 4.960 . 4.960 4.879 4.859 4.910 . 0 0 "[ . 1 . 2]" 1
655 2 57 ALA H 2 70 LEU HG 5.080 . 5.080 11.749 10.647 12.681 7.601 12 20 [-**********+********] 1
656 2 57 ALA MB 2 58 VAL HA 4.740 . 4.740 4.063 3.904 4.303 . 0 0 "[ . 1 . 2]" 1
657 2 62 GLU QB 2 64 GLU H 4.900 . 4.900 6.471 5.625 7.036 2.136 20 20 [**************-****+] 1
658 2 62 GLU QB 2 65 HIS H 5.340 . 5.340 6.972 5.803 7.786 2.446 20 19 [*****-********.****+] 1
659 2 64 GLU H 2 64 GLU QB 3.130 . 3.130 2.616 2.369 2.913 . 0 0 "[ . 1 . 2]" 1
660 2 64 GLU H 2 64 GLU QG 4.480 . 4.480 2.260 1.826 3.095 . 0 0 "[ . 1 . 2]" 1
661 2 64 GLU HA 2 64 GLU QG 3.230 . 3.230 3.052 2.405 3.615 0.385 7 0 "[ . 1 . 2]" 1
662 2 64 GLU QB 2 65 HIS H 3.080 . 3.080 3.104 2.234 3.578 0.498 5 0 "[ . 1 . 2]" 1
663 2 64 GLU QG 2 65 HIS H 4.590 . 4.590 3.219 2.455 4.102 . 0 0 "[ . 1 . 2]" 1
664 2 69 PHE H 2 70 LEU HG 4.750 . 4.750 6.891 6.378 7.798 3.048 20 20 [******-************+] 1
665 2 69 PHE HA 2 70 LEU HG 4.410 . 4.410 4.658 3.857 6.050 1.640 20 9 "[* .* *-1 *** * +]" 1
666 2 70 LEU H 2 70 LEU HG 3.320 . 3.320 2.734 1.997 3.840 0.520 1 1 "[+ . 1 . 2]" 1
667 2 70 LEU H 2 103 ASN QB 3.820 . 3.820 20.295 20.051 20.545 16.725 6 20 [*****+************-*] 1
668 2 70 LEU HA 2 70 LEU HG 3.430 . 3.430 3.677 3.241 3.751 0.321 8 0 "[ . 1 . 2]" 1
669 2 70 LEU HG 2 71 VAL H 4.630 . 4.630 2.766 2.544 3.246 . 0 0 "[ . 1 . 2]" 1
670 2 70 LEU HG 2 72 ASN QD 3.700 . 3.700 6.627 3.997 9.546 5.846 18 19 "[******** ***-****+**]" 1
671 2 72 ASN H 2 103 ASN QB 3.830 . 3.830 18.595 18.041 19.012 15.182 1 20 [+*****************-*] 1
672 2 73 THR H 2 74 THR HB 4.990 . 4.990 6.294 6.138 6.407 1.417 12 20 [********-**+********] 1
673 2 73 THR H 2 74 THR HG1 4.430 . 4.430 4.831 4.471 5.162 0.732 20 5 "[ *. - 1 * .* +]" 1
674 2 73 THR H 2 103 ASN QD 5.340 . 5.340 19.708 19.150 20.595 15.255 20 20 [*******-***********+] 1
675 2 73 THR MG 2 103 ASN QB 4.770 . 4.770 14.863 14.284 15.342 10.572 18 20 [*******-*********+**] 1
676 2 73 THR MG 2 103 ASN QD 4.280 . 4.280 14.011 13.427 14.689 10.409 20 20 [*******-***********+] 1
677 2 74 THR H 2 74 THR HB 2.670 . 2.670 2.629 2.577 2.708 0.038 18 0 "[ . 1 . 2]" 1
678 2 74 THR H 2 74 THR HG1 2.900 . 2.900 2.721 2.456 2.911 0.011 15 0 "[ . 1 . 2]" 1
679 2 74 THR HA 2 74 THR HB 2.610 . 2.610 3.010 2.990 3.026 0.416 12 0 "[ . 1 . 2]" 1
680 2 74 THR HA 2 74 THR HG1 3.280 . 3.280 2.301 2.233 2.349 . 0 0 "[ . 1 . 2]" 1
681 2 74 THR HB 2 75 VAL H 3.840 . 3.840 3.746 3.699 3.773 . 0 0 "[ . 1 . 2]" 1
682 2 74 THR HG1 2 75 VAL H 4.590 . 4.590 2.274 2.159 2.398 . 0 0 "[ . 1 . 2]" 1
683 2 85 THR H 2 93 HIS QB 4.640 . 4.640 19.850 19.034 20.182 15.542 10 20 [*********+******-***] 1
684 2 86 TYR HA 2 87 PRO QG 5.250 . 5.250 4.038 3.965 4.074 . 0 0 "[ . 1 . 2]" 1
685 2 87 PRO QB 2 88 PHE H 4.040 . 4.040 3.351 3.243 3.481 . 0 0 "[ . 1 . 2]" 1
686 2 87 PRO QB 2 91 VAL HB 3.830 . 3.830 13.895 13.660 14.115 10.285 7 20 [******+*******-*****] 1
687 2 87 PRO QG 2 88 PHE H 4.270 . 4.270 2.763 2.609 2.999 . 0 0 "[ . 1 . 2]" 1
688 2 88 PHE H 2 88 PHE QE 5.340 . 5.340 5.245 5.055 5.427 0.087 7 0 "[ . 1 . 2]" 1
689 2 88 PHE QE 2 89 LEU H 4.680 . 4.680 5.992 5.831 6.141 1.461 18 20 [******-**********+**] 1
690 2 88 PHE QE 2 90 VAL H 4.810 . 4.810 9.369 9.153 9.583 4.773 18 20 [******-**********+**] 1
691 2 88 PHE QE 2 91 VAL H 4.710 . 4.710 10.642 10.283 11.019 6.309 18 20 [******-**********+**] 1
692 2 88 PHE QE 2 91 VAL HB 4.510 . 4.510 12.664 12.167 13.087 8.577 19 20 [**************-***+*] 1
693 2 89 LEU H 2 89 LEU QB 2.860 . 2.860 2.683 2.658 2.726 . 0 0 "[ . 1 . 2]" 1
694 2 89 LEU H 2 89 LEU HG 3.030 . 3.030 4.617 4.572 4.657 1.627 8 20 [*******+-***********] 1
695 2 89 LEU H 2 90 VAL HB 4.810 . 4.810 6.069 5.967 6.182 1.372 16 20 [*******-*******+****] 1
696 2 89 LEU HA 2 89 LEU HG 3.740 . 3.740 3.772 3.747 3.791 0.051 15 0 "[ . 1 . 2]" 1
697 2 89 LEU QB 2 91 VAL H 5.340 . 5.340 4.759 4.516 5.010 . 0 0 "[ . 1 . 2]" 1
698 2 89 LEU HG 2 90 VAL H 4.000 . 4.000 4.705 4.627 4.776 0.776 19 20 [*****-************+*] 1
699 2 90 VAL H 2 90 VAL HB 2.980 . 2.980 2.729 2.638 2.851 . 0 0 "[ . 1 . 2]" 1
700 2 90 VAL HB 2 91 VAL H 3.960 . 3.960 4.168 4.134 4.195 0.235 3 0 "[ . 1 . 2]" 1
701 2 92 ARG HA 2 93 HIS QB 4.560 . 4.560 4.089 3.928 4.207 . 0 0 "[ . 1 . 2]" 1
702 2 93 HIS H 2 93 HIS QB 2.810 . 2.810 2.301 2.129 2.466 . 0 0 "[ . 1 . 2]" 1
703 2 93 HIS QB 2 94 GLY H 3.420 . 3.420 3.640 3.578 3.681 0.261 18 0 "[ . 1 . 2]" 1
704 2 97 VAL H 2 97 VAL HB 2.810 . 2.810 3.590 3.071 3.909 1.099 2 12 "[ +**. ***1* *.** *-]" 1
705 2 97 VAL HB 2 98 VAL H 3.380 . 3.380 3.264 2.622 4.210 0.830 10 8 "[* ** + *- * * 2]" 1
706 2 100 LEU H 2 101 ARG QG 5.120 . 5.120 6.450 5.850 6.713 1.593 15 20 [-*************+*****] 1
707 2 101 ARG H 2 101 ARG QG 3.980 . 3.980 3.535 2.394 4.026 0.046 5 0 "[ . 1 . 2]" 1
708 2 101 ARG HA 2 101 ARG QG 3.230 . 3.230 2.745 2.465 3.342 0.112 2 0 "[ . 1 . 2]" 1
709 2 101 ARG QG 2 102 ARG H 4.520 . 4.520 3.211 2.867 3.702 . 0 0 "[ . 1 . 2]" 1
710 2 101 ARG QG 2 106 LYS QD 3.610 . 3.610 10.657 7.705 13.957 10.347 9 20 [********+*****-*****] 1
711 2 103 ASN H 2 103 ASN QD 4.040 . 4.040 2.570 2.338 3.599 . 0 0 "[ . 1 . 2]" 1
712 2 103 ASN QB 2 103 ASN QD 3.090 . 3.090 2.191 2.076 2.245 . 0 0 "[ . 1 . 2]" 1
713 2 103 ASN QB 2 104 LYS HA 4.970 . 4.970 4.388 3.806 4.620 . 0 0 "[ . 1 . 2]" 1
714 1 12 TRP HD1 2 46 ASP QB 4.010 . 4.010 18.934 18.516 19.310 15.300 17 20 [***************-+***] 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 16
_Distance_constraint_stats_list.Viol_count 320
_Distance_constraint_stats_list.Viol_total 60804.789
_Distance_constraint_stats_list.Viol_max 21.737
_Distance_constraint_stats_list.Viol_rms 6.4995
_Distance_constraint_stats_list.Viol_average_all_restraints 9.5007
_Distance_constraint_stats_list.Viol_average_violations_only 9.5007
_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 13 LYS 501.877 15.718 7 20 [******+*****-*******]
1 15 VAL 188.551 10.089 1 20 [+***************-***]
2 43 ILE 188.551 10.089 1 20 [+***************-***]
2 45 MET 501.877 15.718 7 20 [******+*****-*******]
2 57 ALA 130.840 7.061 15 20 [**********-***+*****]
2 58 VAL 136.496 3.753 15 20 [**************+****-]
2 60 ALA 107.848 2.974 12 20 [***********+*-******]
2 62 GLU 89.095 4.706 5 20 [****+********-******]
2 65 HIS 89.095 4.706 5 20 [****+********-******]
2 67 GLU 107.848 2.974 12 20 [***********+*-******]
2 68 ASP 405.107 21.737 9 20 [********+*******-***]
2 69 PHE 267.336 7.061 15 20 [**************+****-]
2 70 LEU 347.697 18.338 6 20 [**-**+**************]
2 71 VAL 84.375 4.649 9 20 [********+**********-]
2 72 ASN 95.303 4.838 9 20 [********+**********-]
2 74 THR 84.375 4.649 9 20 [********+**********-]
2 75 VAL 95.303 4.838 9 20 [********+**********-]
2 85 THR 793.558 20.746 14 20 [************-+******]
2 94 GLY 793.558 20.746 14 20 [************-+******]
2 101 ARG 159.493 8.489 16 20 [*********-*****+****]
2 103 ASN 347.697 18.338 6 20 [**-**+**************]
2 104 LYS 159.493 8.489 16 20 [*********-*****+****]
2 105 GLN 405.107 21.737 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 15 VAL N 2 43 ILE O 3.000 2.800 3.300 12.728 12.342 13.389 10.089 1 20 [+***************-***] 2
2 1 13 LYS O 2 45 MET N 3.000 2.800 3.300 13.964 13.532 14.939 11.639 7 20 [******+*****-*******] 2
3 2 60 ALA N 2 67 GLU O 3.000 2.800 3.300 5.941 5.726 6.209 2.909 12 20 [***********+*-******] 2
4 2 62 GLU N 2 65 HIS O 3.000 2.800 3.300 7.755 7.362 8.006 4.706 5 20 [****+********-******] 2
5 2 60 ALA O 2 67 GLU N 3.000 2.800 3.300 6.052 5.794 6.274 2.974 12 20 [***********+-*******] 2
6 2 58 VAL O 2 69 PHE N 3.000 2.800 3.300 6.592 6.373 6.887 3.587 12 20 [***********+*******-] 2
7 2 70 LEU N 2 103 ASN O 3.000 2.800 3.300 20.685 19.862 21.638 18.338 6 20 [**-**+**************] 2
8 2 68 ASP O 2 105 GLN N 3.000 2.800 3.300 23.555 22.296 25.037 21.737 9 20 [********+*******-***] 2
9 1 13 LYS N 2 45 MET O 3.000 2.800 3.300 17.730 17.206 19.018 15.718 7 20 [******+**********-**] 2
10 2 57 ALA N 2 69 PHE O 3.000 2.800 3.300 9.842 9.579 10.361 7.061 15 20 [**********-***+*****] 2
11 2 58 VAL N 2 69 PHE O 3.000 2.800 3.300 6.833 6.519 7.053 3.753 15 20 [**************+****-] 2
12 2 71 VAL O 2 74 THR N 3.000 2.800 3.300 7.519 7.115 7.949 4.649 9 20 [********+**********-] 2
13 2 72 ASN O 2 75 VAL N 3.000 2.800 3.300 8.065 7.966 8.138 4.838 9 20 [********+**********-] 2
14 2 85 THR N 2 94 GLY O 3.000 2.800 3.300 23.252 22.037 24.046 20.746 14 20 [************-+******] 2
15 2 101 ARG N 2 104 LYS O 3.000 2.800 3.300 11.275 10.670 11.789 8.489 16 20 [*********-*****+****] 2
16 2 85 THR O 2 94 GLY N 3.000 2.800 3.300 23.026 22.358 23.456 20.156 2 20 [*+**********-*******] 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 320
_Distance_constraint_stats_list.Viol_total 67715.031
_Distance_constraint_stats_list.Viol_max 22.651
_Distance_constraint_stats_list.Viol_rms 6.5351
_Distance_constraint_stats_list.Viol_average_all_restraints 10.5805
_Distance_constraint_stats_list.Viol_average_violations_only 10.5805
_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 13 LYS 546.164 15.901 7 20 [******+*****-*******]
1 15 VAL 209.709 10.992 1 20 [+***************-***]
2 43 ILE 209.709 10.992 1 20 [+***************-***]
2 45 MET 546.164 15.901 7 20 [******+*****-*******]
2 57 ALA 158.534 8.508 15 20 [**********-***+*****]
2 58 VAL 177.068 4.857 13 20 [************+******-]
2 60 ALA 147.378 4.369 12 20 [***-*******+********]
2 62 GLU 97.178 5.134 18 20 [*************-***+**]
2 65 HIS 97.178 5.134 18 20 [*************-***+**]
2 67 GLU 147.378 4.369 12 20 [***-*******+********]
2 68 ASP 416.521 22.451 9 20 [********+*******-***]
2 69 PHE 335.601 8.508 15 20 [**************+****-]
2 70 LEU 380.602 20.023 6 20 [*****+*-************]
2 71 VAL 108.948 5.834 9 20 [********+**********-]
2 72 ASN 120.660 6.141 9 20 [********+**********-]
2 74 THR 108.948 5.834 9 20 [********+**********-]
2 75 VAL 120.660 6.141 9 20 [********+**********-]
2 85 THR 841.800 22.651 14 20 [************-+******]
2 94 GLY 841.800 22.651 14 20 [************-+******]
2 101 ARG 181.190 9.574 16 20 [*********-*****+****]
2 103 ASN 380.602 20.023 6 20 [*****+*-************]
2 104 LYS 181.190 9.574 16 20 [*********-*****+****]
2 105 GLN 416.521 22.451 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 15 VAL H 2 43 ILE O 2.000 . 2.300 12.785 12.456 13.292 10.992 1 20 [+***************-***] 3
2 1 13 LYS O 2 45 MET H 2.000 . 2.300 14.879 14.449 15.877 13.577 7 20 [******+*****-*******] 3
3 2 60 ALA H 2 67 GLU O 2.000 . 2.300 5.630 5.399 5.918 3.618 8 20 [***-***+************] 3
4 2 62 GLU H 2 65 HIS O 2.000 . 2.300 7.159 6.737 7.434 5.134 18 20 [*************-***+**] 3
5 2 60 ALA O 2 67 GLU H 2.000 . 2.300 6.339 6.004 6.669 4.369 12 20 [***********+*-******] 3
6 2 58 VAL O 2 69 PHE H 2.000 . 2.300 6.607 6.408 6.772 4.472 12 20 [******-****+********] 3
7 2 70 LEU H 2 103 ASN O 2.000 . 2.300 21.330 20.483 22.323 20.023 6 20 [*****+*-************] 3
8 2 68 ASP O 2 105 GLN H 2.000 . 2.300 23.126 21.630 24.751 22.451 9 20 [********+*******-***] 3
9 1 13 LYS H 2 45 MET O 2.000 . 2.300 17.029 16.501 18.201 15.901 7 20 [******+**********-**] 3
10 2 57 ALA H 2 69 PHE O 2.000 . 2.300 10.227 9.946 10.808 8.508 15 20 [**********-***+*****] 3
11 2 58 VAL H 2 69 PHE O 2.000 . 2.300 6.846 6.324 7.157 4.857 13 20 [************+******-] 3
12 2 71 VAL O 2 74 THR H 2.000 . 2.300 7.747 7.370 8.134 5.834 9 20 [********+**********-] 3
13 2 72 ASN O 2 75 VAL H 2.000 . 2.300 8.333 8.170 8.441 6.141 9 20 [********+**********-] 3
14 2 85 THR H 2 94 GLY O 2.000 . 2.300 24.119 22.897 24.951 22.651 14 20 [************-+******] 3
15 2 101 ARG H 2 104 LYS O 2.000 . 2.300 11.359 10.730 11.874 9.574 16 20 [*********-*****+****] 3
16 2 85 THR O 2 94 GLY H 2.000 . 2.300 22.571 21.847 23.104 20.804 2 20 [*+**********-*******] 3
stop_
save_
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