NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570580 |
2m9v   |
19311 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m9v
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 182
_Distance_constraint_stats_list.Viol_count 1507
_Distance_constraint_stats_list.Viol_total 19970.635
_Distance_constraint_stats_list.Viol_max 2.316
_Distance_constraint_stats_list.Viol_rms 0.4159
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2743
_Distance_constraint_stats_list.Viol_average_violations_only 0.6626
_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 5 VAL 0.166 0.110 16 0 "[ . 1 . 2]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 1.109 0.413 8 0 "[ . 1 . 2]"
1 10 TRP 1.399 0.628 4 1 "[ +. 1 . 2]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 7.636 0.695 7 3 "[ . + 1 .* -2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 7.636 0.695 7 3 "[ . + 1 .* -2]"
1 15 ILE 39.965 1.236 3 20 [**+**************-**]
1 16 GLU 13.928 0.923 14 15 "[-* * ***** *+*** **]"
1 17 ASP 19.296 1.236 3 20 [**+************-****]
1 18 ASN 33.999 1.233 16 20 [-**************+****]
1 19 SER 2.807 1.364 8 2 "[ . + 1 . -2]"
1 20 GLU 2.807 1.364 8 2 "[ . + 1 . -2]"
1 24 TYR 22.376 1.745 8 13 "[* * .* +*1* *** ***-]"
1 25 HIS 22.376 1.745 8 13 "[* * .* +*1* *** ***-]"
1 29 HIS 16.236 0.859 16 20 [***************+*-**]
1 30 VAL 54.540 1.199 5 20 [****+**-************]
1 31 ILE 24.419 1.864 6 20 [*****+********-*****]
1 33 SER 10.443 1.382 8 7 "[** .* + 1 -* *]"
1 34 LEU 0.950 0.341 7 0 "[ . 1 . 2]"
1 35 THR 40.308 0.974 10 20 [********-+**********]
1 36 LYS 21.511 0.761 17 20 [****************+**-]
1 37 GLN 26.370 0.974 10 20 [********-+**********]
1 38 ASP 27.124 1.114 9 20 [********+******-****]
1 39 LEU 45.014 1.188 10 20 [****-****+**********]
1 40 ALA 0.359 0.196 10 0 "[ . 1 . 2]"
1 41 LEU 39.202 1.188 10 20 [*********+*****-****]
1 43 HIS 17.603 1.080 10 20 [*********+***-******]
1 44 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 SER 17.603 1.080 10 20 [*********+***-******]
1 47 THR 16.839 0.987 4 20 [**-+****************]
1 48 ILE 0.080 0.041 18 0 "[ . 1 . 2]"
1 49 LEU 32.059 1.063 5 20 [****+**-************]
1 50 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 ASN 15.262 1.063 5 20 [****+**-************]
1 53 CYS 19.091 1.104 13 20 [******-*****+*******]
1 54 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 PHE 19.091 1.104 13 20 [******-*****+*******]
1 56 ALA 14.868 0.779 10 20 [*********+********-*]
1 57 LYS 14.526 0.779 10 20 [***-*****+**********]
1 58 ILE 0.803 0.390 13 0 "[ . 1 . 2]"
1 59 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 LYS 6.538 0.402 9 0 "[ . 1 . 2]"
1 61 PHE 17.998 0.597 20 20 [***-***************+]
1 62 TYR 26.742 0.860 1 20 [+**-****************]
1 63 ASN 9.972 0.767 19 13 "[** *. ***** * -*+*]"
1 64 VAL 39.508 1.077 18 20 [********-********+**]
1 65 CYS 42.150 1.780 16 20 [***************+-***]
1 67 TYR 22.287 1.780 16 20 [***************+-***]
1 68 LYS 6.905 0.845 16 6 "[ * * 1 *- .+ *2]"
1 69 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 TYR 31.972 1.077 18 20 [***********-*****+**]
1 71 ALA 6.858 0.367 9 0 "[ . 1 . 2]"
1 72 SER 6.881 0.367 9 0 "[ . 1 . 2]"
1 73 ILE 2.536 0.314 20 0 "[ . 1 . 2]"
1 74 ARG 0.919 0.577 4 1 "[ +. 1 . 2]"
1 75 ASP 31.629 1.526 17 14 "[* **.** *1***-* +* *]"
1 76 SER 12.562 0.711 20 13 "[* **.** 1***-* ** +]"
1 77 SER 8.996 0.750 20 7 "[ *.- 1** * * +]"
1 78 HIS 12.818 1.526 17 9 "[* *.-* *1* * + *]"
1 79 GLN 38.813 2.316 20 19 "[*************-* ***+]"
1 80 ILE 3.048 0.314 20 0 "[ . 1 . 2]"
1 81 LEU 1.409 0.796 16 1 "[ . 1 .+ 2]"
1 82 VAL 20.025 1.092 5 19 "[* **+*************-*]"
1 83 GLU 4.797 0.267 17 0 "[ . 1 . 2]"
1 85 SER 24.014 0.808 7 20 [******+*********-***]
1 86 GLN 34.878 1.310 12 20 [***********+-*******]
1 87 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 CYS 44.702 1.404 9 20 [***-****+***********]
1 89 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 SER 25.724 1.404 9 20 [********+********-**]
1 92 PHE 35.869 1.192 19 20 [********-*********+*]
1 93 GLU 16.578 1.042 12 20 [***********+*****-**]
1 94 ARG 17.449 1.093 6 20 [*****+**-***********]
1 95 THR 35.309 1.192 19 20 [*****************-+*]
1 96 HIS 8.020 0.877 12 5 "[ .- * + * *2]"
1 97 ASN 1.051 0.148 19 0 "[ . 1 . 2]"
1 98 CYS 8.760 0.877 12 5 "[ .- * + * *2]"
1 100 ILE 0.803 0.390 13 0 "[ . 1 . 2]"
1 101 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 103 GLU 0.061 0.061 18 0 "[ . 1 . 2]"
1 104 THR 0.061 0.061 18 0 "[ . 1 . 2]"
1 105 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 107 CYS 5.907 0.343 1 0 "[ . 1 . 2]"
1 108 LEU 12.089 0.860 19 5 "[ * . 1- *. *+2]"
1 109 MET 1.261 0.409 12 0 "[ . 1 . 2]"
1 110 ILE 0.780 0.272 5 0 "[ . 1 . 2]"
1 111 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 112 GLY 18.881 1.159 8 20 [-******+************]
1 113 ASP 55.079 1.943 20 20 [**************-****+]
1 114 ALA 17.966 1.279 8 18 "[****. *+************]"
1 115 ASP 43.217 1.864 6 20 [*****+****-*********]
1 116 LEU 6.246 0.599 17 4 "[* . - 1 . + *2]"
1 117 VAL 0.360 0.275 18 0 "[ . 1 . 2]"
1 119 VAL 18.065 0.803 2 20 [*+***-**************]
1 120 THR 18.070 0.803 2 20 [*+***-**************]
1 123 ARG 5.673 0.485 18 0 "[ . 1 . 2]"
1 124 ALA 13.977 0.806 20 13 "[*** .** 1*-* * ***+]"
1 125 MET 17.185 0.785 7 16 "[***** +**1**- **** *]"
1 126 SER 64.898 1.597 7 20 [******+****-********]
1 127 HIS 30.548 2.182 18 20 [*****************+*-]
1 128 PHE 15.635 1.010 1 19 "[+************ *****-]"
1 129 LYS 12.639 0.795 2 14 "[*+* * ***** ***-*2]"
1 130 ILE 70.457 2.182 18 20 [************-****+**]
1 132 LEU 5.966 0.633 1 4 "[+ * - 1 . * 2]"
1 133 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 134 ASN 5.966 0.633 1 4 "[+ * - 1 . * 2]"
1 135 ILE 1.751 0.825 14 2 "[ . 1 -+. 2]"
1 136 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 139 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 140 ILE 9.546 0.602 15 10 "[ * .* **** + *-*2]"
1 141 VAL 12.382 0.602 15 10 "[ * .* **** + *-*2]"
1 143 VAL 0.360 0.275 18 0 "[ . 1 . 2]"
1 144 LEU 16.869 1.092 5 19 "[* **+*************-*]"
1 145 ASN 3.109 0.378 4 0 "[ . 1 . 2]"
1 146 VAL 8.114 0.782 12 6 "[ *.** 1 + * - 2]"
1 148 GLN 55.422 1.943 20 20 [**************-****+]
1 149 ALA 17.685 0.938 9 20 [*******-+***********]
1 150 THR 0.056 0.056 8 0 "[ . 1 . 2]"
1 152 PHE 5.714 0.860 19 5 "[ * . 1- *. *+2]"
1 155 ASP 0.211 0.211 5 0 "[ . 1 . 2]"
1 156 GLN 29.013 1.499 12 20 [**********-+********]
1 157 VAL 29.013 1.499 12 20 [**********-+********]
1 160 LEU 3.250 0.825 14 3 "[ . 1 *-+. 2]"
1 165 PHE 10.484 1.522 12 10 "[ * -* ** +**. * *]"
1 166 VAL 7.304 0.662 4 1 "[ +. 1 . 2]"
1 167 TYR 34.665 2.316 20 19 "[*************-* ***+]"
1 168 LYS 24.168 2.027 6 20 [*****+************-*]
1 169 TYR 8.534 0.714 8 5 "[ .* + 1 - * *]"
1 170 LEU 20.107 2.027 6 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 5 VAL H 1 6 PHE H 3.300 . 3.300 2.684 2.424 2.863 . 0 0 "[ . 1 . 2]" 1
2 1 5 VAL H 1 7 LEU H 4.170 . 4.170 3.905 3.460 4.280 0.110 16 0 "[ . 1 . 2]" 1
3 1 7 LEU MD1 1 108 LEU MD1 5.680 . 5.680 4.053 2.011 6.055 0.375 11 0 "[ . 1 . 2]" 1
4 1 7 LEU MD2 1 108 LEU MD1 5.770 . 5.770 3.354 2.070 6.183 0.413 8 0 "[ . 1 . 2]" 1
5 1 10 TRP H 1 11 ILE H . . 3.520 1.661 1.589 1.892 . 0 0 "[ . 1 . 2]" 1
6 1 10 TRP H 1 76 SER H 4.760 . 4.760 4.287 3.748 5.388 0.628 4 1 "[ +. 1 . 2]" 1
7 1 11 ILE MD 1 73 ILE MD 4.970 . 4.970 3.197 2.492 3.787 . 0 0 "[ . 1 . 2]" 1
8 1 11 ILE MD 1 80 ILE MD 5.740 . 5.740 3.885 2.613 5.578 . 0 0 "[ . 1 . 2]" 1
9 1 12 LYS H 1 13 ALA H . . 3.210 2.834 2.672 3.129 . 0 0 "[ . 1 . 2]" 1
10 1 12 LYS H 1 14 LEU H 3.790 . 3.790 4.172 3.974 4.485 0.695 7 3 "[ . + 1 .* -2]" 1
11 1 13 ALA H 1 14 LEU H . . 2.800 2.703 2.540 2.788 . 0 0 "[ . 1 . 2]" 1
12 1 14 LEU MD1 1 30 VAL MG2 5.490 . 5.490 2.797 1.883 4.956 . 0 0 "[ . 1 . 2]" 1
13 1 14 LEU MD2 1 30 VAL MG2 . . 5.520 2.821 1.796 5.155 . 0 0 "[ . 1 . 2]" 1
14 1 15 ILE H 1 16 GLU H 2.800 . 2.800 2.585 2.173 2.817 0.017 2 0 "[ . 1 . 2]" 1
15 1 15 ILE H 1 17 ASP H 3.210 . 3.210 4.175 4.031 4.446 1.236 3 20 [**+************-****] 1
16 1 15 ILE H 1 18 ASN H 3.790 . 3.790 4.795 4.508 5.023 1.233 16 20 [***************+*-**] 1
17 1 15 ILE MD 1 166 VAL MG1 5.400 . 5.400 3.373 1.957 5.750 0.350 19 0 "[ . 1 . 2]" 1
18 1 15 ILE MD 1 166 VAL MG2 . . 5.090 2.875 1.858 4.048 . 0 0 "[ . 1 . 2]" 1
19 1 16 GLU H 1 18 ASN H 3.240 . 3.240 3.935 3.686 4.163 0.923 14 15 "[-* * ***** *+*** **]" 1
20 1 17 ASP H 1 18 ASN H 2.900 . 2.900 2.525 2.148 2.686 . 0 0 "[ . 1 . 2]" 1
21 1 19 SER H 1 20 GLU H . . 3.210 2.808 2.431 4.574 1.364 8 2 "[ . + 1 . -2]" 1
22 1 24 TYR H 1 25 HIS H . . 2.930 4.000 2.542 4.675 1.745 8 13 "[* * .* +*1* *** ***-]" 1
23 1 29 HIS H 1 30 VAL H 3.790 . 3.790 4.602 4.458 4.649 0.859 16 20 [***************+*-**] 1
24 1 30 VAL H 1 31 ILE H 2.770 . 2.770 1.997 1.747 2.343 . 0 0 "[ . 1 . 2]" 1
25 1 30 VAL H 1 114 ALA H 3.270 . 3.270 4.035 3.684 4.315 1.045 20 18 "[****. *-***********+]" 1
26 1 30 VAL H 1 115 ASP H 3.760 . 3.760 4.576 4.354 4.959 1.199 5 20 [****+*****-*********] 1
27 1 30 VAL H 1 116 LEU H 3.640 . 3.640 3.940 3.403 4.239 0.599 17 4 "[* . - 1 . + *2]" 1
28 1 30 VAL MG1 1 116 LEU MD1 5.900 . 5.900 3.618 2.071 5.225 . 0 0 "[ . 1 . 2]" 1
29 1 30 VAL MG1 1 116 LEU MD2 5.740 . 5.740 3.651 2.081 5.462 . 0 0 "[ . 1 . 2]" 1
30 1 30 VAL MG2 1 31 ILE MD 5.900 . 5.900 3.686 2.728 5.281 . 0 0 "[ . 1 . 2]" 1
31 1 30 VAL MG2 1 144 LEU MD1 5.090 . 5.090 3.047 2.139 5.374 0.284 4 0 "[ . 1 . 2]" 1
32 1 31 ILE H 1 114 ALA H 3.080 . 3.080 2.979 2.774 3.411 0.331 1 0 "[ . 1 . 2]" 1
33 1 31 ILE H 1 115 ASP H 4.010 . 4.010 5.199 4.757 5.874 1.864 6 20 [*****+********-*****] 1
34 1 31 ILE MD 1 111 ILE MD 4.600 . 4.600 2.700 2.005 3.512 . 0 0 "[ . 1 . 2]" 1
35 1 31 ILE MD 1 144 LEU MD1 4.900 . 4.900 2.882 2.228 4.935 0.035 1 0 "[ . 1 . 2]" 1
36 1 31 ILE MD 1 144 LEU MD2 5.590 . 5.590 2.873 2.059 5.382 . 0 0 "[ . 1 . 2]" 1
37 1 33 SER H 1 113 ASP H 3.610 . 3.610 4.128 3.520 4.992 1.382 8 7 "[** .* + 1 -* *]" 1
38 1 34 LEU H 1 113 ASP H . . 3.670 3.213 2.328 4.011 0.341 7 0 "[ . 1 . 2]" 1
39 1 34 LEU MD1 1 39 LEU MD1 5.830 . 5.830 4.067 3.351 5.339 . 0 0 "[ . 1 . 2]" 1
40 1 34 LEU MD1 1 48 ILE MD 5.460 . 5.460 2.180 1.911 3.569 . 0 0 "[ . 1 . 2]" 1
41 1 34 LEU MD2 1 48 ILE MD . . 5.400 2.487 2.046 4.108 . 0 0 "[ . 1 . 2]" 1
42 1 35 THR H 1 36 LYS H 3.860 . 3.860 4.557 4.478 4.621 0.761 17 20 [****************+**-] 1
43 1 35 THR H 1 37 GLN H 4.140 . 4.140 4.832 4.649 5.114 0.974 10 20 [********-+**********] 1
44 1 35 THR H 1 38 ASP H . . 3.300 3.303 3.148 3.512 0.212 10 0 "[ . 1 . 2]" 1
45 1 35 THR H 1 39 LEU H 3.580 . 3.580 4.153 4.045 4.238 0.658 17 16 "[*** -*** *******+* 2]" 1
46 1 36 LYS H 1 37 GLN H 3.890 . 3.890 2.766 2.637 2.841 . 0 0 "[ . 1 . 2]" 1
47 1 36 LYS H 1 38 ASP H 3.830 . 3.830 4.208 4.043 4.302 0.472 12 0 "[ . 1 . 2]" 1
48 1 37 GLN H 1 38 ASP H . . 3.270 2.613 2.579 2.648 . 0 0 "[ . 1 . 2]" 1
49 1 37 GLN H 1 39 LEU H . . 3.550 4.176 4.010 4.329 0.779 19 19 "[ ****-************+*]" 1
50 1 38 ASP H 1 39 LEU H 3.110 . 3.110 2.653 2.403 2.811 . 0 0 "[ . 1 . 2]" 1
51 1 38 ASP H 1 41 LEU H 3.790 . 3.790 4.715 4.555 4.904 1.114 9 20 [********+******-****] 1
52 1 39 LEU H 1 40 ALA H . . 2.650 2.553 2.395 2.846 0.196 10 0 "[ . 1 . 2]" 1
53 1 39 LEU H 1 41 LEU H . . 3.110 4.144 3.955 4.298 1.188 10 20 [*********+**-*******] 1
54 1 40 ALA H 1 41 LEU H . . 2.710 2.610 2.497 2.717 0.007 7 0 "[ . 1 . 2]" 1
55 1 43 HIS H 1 44 MET H . . 3.080 2.485 2.439 2.527 . 0 0 "[ . 1 . 2]" 1
56 1 43 HIS H 1 45 SER H 3.240 . 3.240 4.120 3.923 4.320 1.080 10 20 [*********+***-******] 1
57 1 44 MET H 1 45 SER H 2.620 . 2.620 2.339 2.186 2.486 . 0 0 "[ . 1 . 2]" 1
58 1 47 THR H 1 48 ILE H 2.830 . 2.830 2.723 2.576 2.871 0.041 18 0 "[ . 1 . 2]" 1
59 1 47 THR H 1 49 LEU H 3.240 . 3.240 4.080 3.869 4.227 0.987 4 20 [**-+****************] 1
60 1 48 ILE H 1 49 LEU H . . 2.930 2.277 1.968 2.541 . 0 0 "[ . 1 . 2]" 1
61 1 48 ILE MD 1 110 ILE MD . . 5.060 3.439 1.957 5.098 0.038 10 0 "[ . 1 . 2]" 1
62 1 49 LEU H 1 50 THR H 2.900 . 2.900 2.665 2.574 2.813 . 0 0 "[ . 1 . 2]" 1
63 1 49 LEU H 1 51 ASN H 3.360 . 3.360 4.123 3.940 4.423 1.063 5 20 [****+**-************] 1
64 1 53 CYS H 1 54 HIS H . . 2.860 2.632 2.561 2.833 . 0 0 "[ . 1 . 2]" 1
65 1 53 CYS H 1 55 PHE H 3.240 . 3.240 4.195 4.021 4.344 1.104 13 20 [******-*****+*******] 1
66 1 54 HIS H 1 55 PHE H 2.830 . 2.830 2.432 2.236 2.710 . 0 0 "[ . 1 . 2]" 1
67 1 56 ALA H 1 57 LYS H 3.700 . 3.700 4.380 4.296 4.479 0.779 10 20 [*********+********-*] 1
68 1 56 ALA H 1 109 MET H . . 3.420 3.357 3.051 3.829 0.409 12 0 "[ . 1 . 2]" 1
69 1 57 LYS H 1 74 ARG H 3.170 . 3.170 2.903 2.372 3.747 0.577 4 1 "[ +. 1 . 2]" 1
70 1 58 ILE MD 1 100 ILE MD 5.280 . 5.280 4.457 2.607 5.670 0.390 13 0 "[ . 1 . 2]" 1
71 1 59 THR H 1 60 LYS H 2.830 . 2.830 2.075 1.972 2.254 . 0 0 "[ . 1 . 2]" 1
72 1 60 LYS H 1 61 PHE H . . 3.860 4.186 4.133 4.262 0.402 9 0 "[ . 1 . 2]" 1
73 1 60 LYS H 1 72 SER H 3.300 . 3.300 3.085 2.979 3.323 0.023 1 0 "[ . 1 . 2]" 1
74 1 61 PHE H 1 62 TYR H 4.010 . 4.010 4.584 4.551 4.607 0.597 20 20 [***-***************+] 1
75 1 62 TYR H 1 63 ASN H . . 2.860 2.207 1.847 2.452 . 0 0 "[ . 1 . 2]" 1
76 1 62 TYR H 1 70 TYR H . . 3.520 4.283 4.096 4.380 0.860 1 20 [+*************-*****] 1
77 1 63 ASN H 1 64 VAL H . . 3.700 4.166 3.302 4.467 0.767 19 13 "[** *. ***** * -*+*]" 1
78 1 63 ASN H 1 70 TYR H 3.300 . 3.300 3.179 2.990 3.361 0.061 18 0 "[ . 1 . 2]" 1
79 1 64 VAL H 1 65 CYS H 3.670 . 3.670 4.318 3.910 4.509 0.839 15 18 "[******* -*****+*** *]" 1
80 1 64 VAL H 1 70 TYR H 4.010 . 4.010 4.842 4.269 5.087 1.077 18 19 "[***********-* ***+**]" 1
81 1 64 VAL MG1 1 69 VAL MG1 . . 5.650 3.524 2.643 4.296 . 0 0 "[ . 1 . 2]" 1
82 1 64 VAL MG2 1 69 VAL MG1 6.270 . 6.270 2.604 1.868 5.850 . 0 0 "[ . 1 . 2]" 1
83 1 64 VAL MG2 1 69 VAL MG2 5.340 . 5.340 2.523 1.869 4.513 . 0 0 "[ . 1 . 2]" 1
84 1 65 CYS H 1 67 TYR H 3.420 . 3.420 4.534 3.921 5.200 1.780 16 20 [***************+-***] 1
85 1 65 CYS H 1 68 LYS H . . 2.830 3.149 2.612 3.675 0.845 16 6 "[ * * 1 *- .+ *2]" 1
86 1 67 TYR H 1 68 LYS H 2.710 . 2.710 2.576 1.922 2.692 . 0 0 "[ . 1 . 2]" 1
87 1 69 VAL MG2 1 89 VAL MG2 . . 5.090 2.196 1.915 4.173 . 0 0 "[ . 1 . 2]" 1
88 1 71 ALA H 1 72 SER H 4.070 . 4.070 4.413 4.381 4.437 0.367 9 0 "[ . 1 . 2]" 1
89 1 71 ALA H 1 82 VAL H 3.640 . 3.640 3.309 3.078 3.460 . 0 0 "[ . 1 . 2]" 1
90 1 73 ILE H 1 80 ILE H . . 3.210 3.294 2.944 3.524 0.314 20 0 "[ . 1 . 2]" 1
91 1 73 ILE MD 1 82 VAL MG2 4.970 . 4.970 2.811 2.072 4.664 . 0 0 "[ . 1 . 2]" 1
92 1 73 ILE MD 1 144 LEU MD2 5.340 . 5.340 2.951 2.034 5.054 . 0 0 "[ . 1 . 2]" 1
93 1 75 ASP H 1 76 SER H 3.550 . 3.550 4.108 3.974 4.261 0.711 20 13 "[* **.** 1***-* ** +]" 1
94 1 75 ASP H 1 77 SER H 3.210 . 3.210 3.626 3.366 3.960 0.750 20 7 "[ *.- 1** * * +]" 1
95 1 75 ASP H 1 78 HIS H . . 3.210 3.817 3.249 4.736 1.526 17 9 "[* *.-* *1* * + *]" 1
96 1 76 SER H 1 77 SER H . . 2.830 2.570 2.372 2.709 . 0 0 "[ . 1 . 2]" 1
97 1 77 SER H 1 78 HIS H . . 3.270 2.606 2.097 3.514 0.244 15 0 "[ . 1 . 2]" 1
98 1 79 GLN H 1 165 PHE H 3.760 . 3.760 3.967 1.936 5.282 1.522 12 10 "[ * -* ** +**. * *]" 1
99 1 79 GLN H 1 166 VAL H . . 3.330 2.980 2.188 3.701 0.371 7 0 "[ . 1 . 2]" 1
100 1 79 GLN H 1 167 TYR H 3.980 . 3.980 5.330 4.276 6.296 2.316 20 19 "[*************-* ***+]" 1
101 1 80 ILE MD 1 166 VAL MG2 5.150 . 5.150 3.361 2.013 5.463 0.313 16 0 "[ . 1 . 2]" 1
102 1 81 LEU MD1 1 130 ILE MD . . 5.310 4.547 2.641 6.106 0.796 16 1 "[ . 1 .+ 2]" 1
103 1 81 LEU MD1 1 132 LEU MD2 7.380 . 7.380 3.018 2.104 4.866 . 0 0 "[ . 1 . 2]" 1
104 1 81 LEU MD1 1 141 VAL MG1 6.240 . 6.240 3.194 2.059 4.816 . 0 0 "[ . 1 . 2]" 1
105 1 81 LEU MD1 1 141 VAL MG2 6.580 . 6.580 2.909 2.080 4.662 . 0 0 "[ . 1 . 2]" 1
106 1 82 VAL H 1 83 GLU H 4.170 . 4.170 4.381 4.338 4.437 0.267 17 0 "[ . 1 . 2]" 1
107 1 82 VAL H 1 144 LEU H 3.920 . 3.920 4.711 4.414 5.012 1.092 5 19 "[* **+*************-*]" 1
108 1 82 VAL MG1 1 146 VAL MG2 4.720 . 4.720 3.994 2.064 4.294 . 0 0 "[ . 1 . 2]" 1
109 1 82 VAL MG2 1 146 VAL MG1 5.340 . 5.340 3.995 3.751 5.299 . 0 0 "[ . 1 . 2]" 1
110 1 83 GLU H 1 144 LEU H 4.010 . 4.010 3.929 3.578 4.141 0.131 16 0 "[ . 1 . 2]" 1
111 1 85 SER H 1 86 GLN H 3.860 . 3.860 4.655 4.631 4.668 0.808 7 20 [******+*****-*******] 1
112 1 85 SER H 1 146 VAL H 3.360 . 3.360 3.766 3.380 4.142 0.782 12 6 "[ *.** 1 + * - 2]" 1
113 1 86 GLN H 1 88 CYS H 3.300 . 3.300 4.249 4.087 4.610 1.310 12 20 [***-*******+********] 1
114 1 87 GLU H 1 88 CYS H 3.020 . 3.020 2.711 2.588 2.830 . 0 0 "[ . 1 . 2]" 1
115 1 88 CYS H 1 90 SER H 2.990 . 2.990 4.276 4.009 4.394 1.404 9 20 [********+********-**] 1
116 1 89 VAL MG1 1 100 ILE MD 5.620 . 5.620 3.908 3.217 5.572 . 0 0 "[ . 1 . 2]" 1
117 1 89 VAL MG2 1 100 ILE MD 5.400 . 5.400 2.946 1.939 4.892 . 0 0 "[ . 1 . 2]" 1
118 1 92 PHE H 1 94 ARG H 3.420 . 3.420 4.292 4.144 4.513 1.093 6 20 [*****+**-***********] 1
119 1 92 PHE H 1 95 THR H 3.950 . 3.950 4.871 4.760 5.142 1.192 19 20 [******************+-] 1
120 1 93 GLU H 1 94 ARG H 2.800 . 2.800 2.606 2.455 2.711 . 0 0 "[ . 1 . 2]" 1
121 1 93 GLU H 1 95 THR H 3.240 . 3.240 4.069 3.936 4.282 1.042 12 20 [***********+*****-**] 1
122 1 94 ARG H 1 95 THR H 2.960 . 2.960 2.636 2.375 2.783 . 0 0 "[ . 1 . 2]" 1
123 1 95 THR H 1 96 HIS H . . 2.770 2.501 2.057 2.630 . 0 0 "[ . 1 . 2]" 1
124 1 95 THR H 1 97 ASN H 3.730 . 3.730 3.685 3.414 3.787 0.057 3 0 "[ . 1 . 2]" 1
125 1 96 HIS H 1 98 CYS H 3.360 . 3.360 3.761 3.377 4.237 0.877 12 5 "[ .- * + * *2]" 1
126 1 97 ASN H 1 98 CYS H . . 2.770 2.795 2.679 2.918 0.148 19 0 "[ . 1 . 2]" 1
127 1 100 ILE H 1 101 THR H 3.700 . 3.700 2.612 2.489 2.881 . 0 0 "[ . 1 . 2]" 1
128 1 103 GLU H 1 104 THR H 3.670 . 3.670 2.827 2.657 3.731 0.061 18 0 "[ . 1 . 2]" 1
129 1 104 THR H 1 105 THR H 3.550 . 3.550 1.892 1.742 2.229 . 0 0 "[ . 1 . 2]" 1
130 1 106 ASN H 1 107 CYS H . . 3.360 2.521 2.225 2.774 . 0 0 "[ . 1 . 2]" 1
131 1 107 CYS H 1 108 LEU H 4.200 . 4.200 4.495 4.391 4.543 0.343 1 0 "[ . 1 . 2]" 1
132 1 108 LEU H 1 152 PHE H . . 3.700 3.837 3.346 4.560 0.860 19 5 "[ * . 1- *. *+2]" 1
133 1 108 LEU H 1 155 ASP H 3.860 . 3.860 3.359 2.732 4.071 0.211 5 0 "[ . 1 . 2]" 1
134 1 110 ILE H 1 150 THR H 3.550 . 3.550 3.015 2.725 3.606 0.056 8 0 "[ . 1 . 2]" 1
135 1 110 ILE H 1 152 PHE H 4.540 . 4.540 4.292 3.646 4.812 0.272 5 0 "[ . 1 . 2]" 1
136 1 112 GLY H 1 113 ASP H 3.830 . 3.830 4.393 3.710 4.463 0.633 13 19 "[-****** ****+*******]" 1
137 1 112 GLY H 1 148 GLN H 3.080 . 3.080 3.455 3.093 4.239 1.159 8 4 "[ * . + * - 2]" 1
138 1 113 ASP H 1 114 ALA H 3.210 . 3.210 3.221 2.780 4.489 1.279 8 1 "[ . + 1 . 2]" 1
139 1 113 ASP H 1 148 GLN H 3.520 . 3.520 5.032 3.740 5.463 1.943 20 19 "[******* *****-*****+]" 1
140 1 115 ASP H 1 145 ASN H 2.990 . 2.990 3.141 2.934 3.368 0.378 4 0 "[ . 1 . 2]" 1
141 1 117 VAL H 1 143 VAL H . . 3.210 2.892 2.518 3.485 0.275 18 0 "[ . 1 . 2]" 1
142 1 119 VAL H 1 120 THR H 3.730 . 3.730 4.491 4.400 4.533 0.803 2 20 [*+***-**************] 1
143 1 119 VAL H 1 141 VAL H 2.830 . 2.830 2.920 2.701 3.195 0.365 7 0 "[ . 1 . 2]" 1
144 1 119 VAL MG1 1 141 VAL MG2 . . 5.680 4.738 3.391 5.998 0.318 10 0 "[ . 1 . 2]" 1
145 1 119 VAL MG1 1 143 VAL MG1 . . 4.840 3.593 1.998 4.703 . 0 0 "[ . 1 . 2]" 1
146 1 119 VAL MG2 1 143 VAL MG1 . . 5.180 3.533 2.037 4.969 . 0 0 "[ . 1 . 2]" 1
147 1 120 THR H 1 123 ARG H 3.790 . 3.790 3.551 3.305 3.942 0.152 6 0 "[ . 1 . 2]" 1
148 1 120 THR H 1 124 ALA H 4.110 . 4.110 4.193 3.670 4.538 0.428 17 0 "[ . 1 . 2]" 1
149 1 123 ARG H 1 124 ALA H . . 3.110 2.634 2.418 2.781 . 0 0 "[ . 1 . 2]" 1
150 1 123 ARG H 1 125 MET H 3.790 . 3.790 4.065 3.821 4.275 0.485 18 0 "[ . 1 . 2]" 1
151 1 124 ALA H 1 125 MET H 3.050 . 3.050 2.618 2.535 2.715 . 0 0 "[ . 1 . 2]" 1
152 1 124 ALA H 1 126 SER H 3.450 . 3.450 4.015 3.792 4.256 0.806 20 13 "[*** .** 1*-* * ***+]" 1
153 1 125 MET H 1 130 ILE H 3.760 . 3.760 4.344 4.097 4.545 0.785 7 16 "[***** +**1**- **** *]" 1
154 1 126 SER H 1 127 HIS H 3.170 . 3.170 2.428 1.940 2.714 . 0 0 "[ . 1 . 2]" 1
155 1 126 SER H 1 128 PHE H 3.360 . 3.360 4.142 3.790 4.370 1.010 1 19 "[+************ *****-]" 1
156 1 126 SER H 1 129 LYS H 3.550 . 3.550 4.151 3.938 4.345 0.795 2 14 "[*+* * ***** ***-*2]" 1
157 1 126 SER H 1 130 ILE H 3.760 . 3.760 5.057 4.587 5.357 1.597 7 20 [******+************-] 1
158 1 127 HIS H 1 128 PHE H 3.390 . 3.390 2.313 1.985 2.786 . 0 0 "[ . 1 . 2]" 1
159 1 127 HIS H 1 129 LYS H 3.420 . 3.420 3.149 2.874 3.756 0.336 18 0 "[ . 1 . 2]" 1
160 1 127 HIS H 1 130 ILE H 3.480 . 3.480 4.977 4.373 5.662 2.182 18 20 [*****************+*-] 1
161 1 128 PHE H 1 129 LYS H 2.860 . 2.860 2.320 1.901 2.468 . 0 0 "[ . 1 . 2]" 1
162 1 130 ILE MD 1 135 ILE MD 4.530 . 4.530 3.103 2.005 4.362 . 0 0 "[ . 1 . 2]" 1
163 1 130 ILE MD 1 160 LEU QD . . 5.120 4.454 2.439 5.823 0.703 14 2 "[ . 1 - +. 2]" 1
164 1 132 LEU H 1 133 SER H 3.390 . 3.390 2.309 2.039 2.524 . 0 0 "[ . 1 . 2]" 1
165 1 132 LEU H 1 134 ASN H 3.730 . 3.730 3.985 3.353 4.363 0.633 1 4 "[+ * - 1 . * 2]" 1
166 1 132 LEU MD1 1 141 VAL MG1 . . 5.430 2.558 1.881 3.961 . 0 0 "[ . 1 . 2]" 1
167 1 132 LEU MD1 1 141 VAL MG2 5.740 . 5.740 2.379 1.889 3.717 . 0 0 "[ . 1 . 2]" 1
168 1 132 LEU MD2 1 141 VAL MG1 . . 5.550 2.574 1.989 3.407 . 0 0 "[ . 1 . 2]" 1
169 1 132 LEU MD2 1 141 VAL MG2 6.050 . 6.050 2.384 1.951 3.785 . 0 0 "[ . 1 . 2]" 1
170 1 135 ILE H 1 136 SER H 2.770 . 2.770 1.885 1.587 2.322 . 0 0 "[ . 1 . 2]" 1
171 1 135 ILE MD 1 160 LEU QD . . 5.620 4.917 3.005 6.445 0.825 14 2 "[ . 1 -+. 2]" 1
172 1 139 GLU H 1 140 ILE H 3.610 . 3.610 2.358 1.912 2.907 . 0 0 "[ . 1 . 2]" 1
173 1 140 ILE H 1 141 VAL H 3.890 . 3.890 4.367 4.144 4.492 0.602 15 10 "[ * .* **** + *-*2]" 1
174 1 148 GLN H 1 149 ALA H 3.550 . 3.550 4.434 4.345 4.488 0.938 9 20 [*******-+***********] 1
175 1 156 GLN H 1 157 VAL H 3.170 . 3.170 4.621 4.485 4.669 1.499 12 20 [**********-+********] 1
176 1 166 VAL H 1 167 TYR H . . 3.360 2.645 2.465 2.837 . 0 0 "[ . 1 . 2]" 1
177 1 166 VAL H 1 168 LYS H 3.920 . 3.920 4.132 3.650 4.582 0.662 4 1 "[ +. 1 . 2]" 1
178 1 167 TYR H 1 168 LYS H 3.240 . 3.240 2.511 2.053 2.731 . 0 0 "[ . 1 . 2]" 1
179 1 167 TYR H 1 169 TYR H 3.790 . 3.790 4.170 3.727 4.504 0.714 8 5 "[ .* + 1 - * *]" 1
180 1 168 LYS H 1 169 TYR H 2.930 . 2.930 2.567 2.132 2.771 . 0 0 "[ . 1 . 2]" 1
181 1 168 LYS H 1 170 LEU H . . 3.240 4.202 3.745 5.267 2.027 6 20 [*****+************-*] 1
182 1 169 TYR H 1 170 LEU H 2.740 . 2.740 2.582 2.288 3.340 0.600 6 1 "[ .+ 1 . 2]" 1
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