NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584751 |
2mtn   |
25171 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mtn
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 194
_Distance_constraint_stats_list.Viol_count 1375
_Distance_constraint_stats_list.Viol_total 58213.508
_Distance_constraint_stats_list.Viol_max 13.336
_Distance_constraint_stats_list.Viol_rms 1.7749
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7502
_Distance_constraint_stats_list.Viol_average_violations_only 2.1169
_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 18 ILE 333.985 13.336 11 20 [*********-+*********]
1 19 GLY 84.692 5.995 14 20 [***********-*+******]
1 20 THR 3.062 0.526 1 5 "[+ **. 1 - . * 2]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 78.918 5.995 14 20 [***********-*+******]
1 24 ARG 139.134 7.442 19 20 [**************-***+*]
1 25 PHE 16.663 1.355 11 15 "[* ***** **+*- * ***]"
1 26 ARG 31.775 1.496 20 19 "[************ *-****+]"
1 27 ALA 0.002 0.002 16 0 "[ . 1 . 2]"
1 28 VAL 210.835 13.336 11 20 [**********+*-*******]
1 29 PHE 273.269 8.638 1 20 [+***********-*******]
1 30 GLY 28.788 1.822 16 15 "[* ***-****** *+ **2]"
1 31 GLU 468.463 7.385 11 20 [**********+***-*****]
1 32 SER 242.508 8.638 1 20 [+*****************-*]
1 33 GLY 162.011 7.456 13 20 [************+*****-*]
1 34 GLY 242.565 6.104 11 20 [**********+***-*****]
1 35 GLY 101.790 7.385 11 20 [**********+*******-*]
1 36 GLY 158.559 6.801 10 20 [*********+********-*]
1 37 GLY 59.659 4.328 6 17 "[ ****+***-* **.*****]"
1 38 SER 163.930 6.801 10 20 [*********+**********]
1 39 GLY 0.534 0.534 18 1 "[ . 1 . + 2]"
1 40 GLU 0.910 0.276 4 0 "[ . 1 . 2]"
1 41 ASP 264.402 6.528 17 20 [************-***+***]
1 42 GLU 249.947 7.337 16 20 [***-***********+****]
1 43 GLN 110.204 3.623 16 20 [***************+-***]
1 44 PHE 330.862 6.528 17 20 [**************-*+***]
1 45 LEU 768.736 11.965 7 20 [******+*******-*****]
1 46 GLY 54.136 2.351 15 20 [*****-********+*****]
1 47 PHE 121.191 2.754 9 20 [********+-**********]
1 48 GLY 21.485 1.407 6 19 "[ ****+******-*******]"
1 49 SER 38.659 2.754 9 20 [********+**********-]
1 50 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 GLU 35.062 3.455 14 15 "[*** .* ***-**+.****2]"
1 68 THR 121.656 4.685 15 20 [*************-+*****]
1 69 SER 47.849 3.455 14 19 "[*** *******-*+******]"
1 70 MET 10.019 0.919 15 13 "[** * **-*** +* **]"
1 71 ASP 61.397 4.180 11 20 [**********+**-******]
1 72 SER 54.084 4.685 15 20 [*******-******+*****]
1 73 ARG 3.789 0.756 16 1 "[ . 1 .+ 2]"
1 74 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 ARG 1.460 0.467 13 0 "[ . 1 . 2]"
1 77 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 HIS 372.726 11.965 7 20 [******+*-***********]
1 79 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 GLU 5.345 0.923 6 2 "[ -+ 1 . 2]"
1 81 ILE 6.500 0.714 1 7 "[+* *.* -* .* 2]"
1 82 LYS 295.643 8.953 19 20 [******************+-]
1 83 ASN 0.267 0.043 3 0 "[ . 1 . 2]"
1 84 SER 0.340 0.150 16 0 "[ . 1 . 2]"
1 85 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 ASN 2.877 0.395 16 0 "[ . 1 . 2]"
1 90 LEU 2.877 0.395 16 0 "[ . 1 . 2]"
1 91 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
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 18 ILE H 1 18 ILE MD . . 4.220 3.837 2.163 4.869 0.649 12 2 "[ . - + . 2]" 1
2 1 18 ILE H 1 19 GLY H . . 3.680 3.991 1.900 4.626 0.946 9 13 "[ ***.***+**- ** *2]" 1
3 1 18 ILE HA 1 18 ILE MD . . 4.560 3.424 1.983 4.155 . 0 0 "[ . 1 . 2]" 1
4 1 18 ILE HA 1 24 ARG H . . 4.360 9.965 8.667 11.802 7.442 19 20 [***-**************+*] 1
5 1 18 ILE MD 1 28 VAL HA . . 5.500 16.004 13.236 18.836 13.336 11 20 [**********+*-*******] 1
6 1 19 GLY H 1 20 THR H . . 4.660 3.447 1.922 4.626 . 0 0 "[ . 1 . 2]" 1
7 1 19 GLY H 1 23 ARG HA . . 3.750 7.468 5.115 9.745 5.995 14 20 [***********-*+******] 1
8 1 20 THR H 1 20 THR HB . . 3.790 3.046 2.555 3.626 . 0 0 "[ . 1 . 2]" 1
9 1 20 THR H 1 20 THR MG . . 3.240 2.776 1.942 3.766 0.526 1 5 "[+ **. 1 - . * 2]" 1
10 1 20 THR HA 1 20 THR MG . . 3.560 2.532 2.097 3.208 . 0 0 "[ . 1 . 2]" 1
11 1 20 THR HA 1 23 ARG H . . 5.330 3.727 3.227 4.440 . 0 0 "[ . 1 . 2]" 1
12 1 22 LEU QB 1 22 LEU MD2 . . 3.070 2.158 1.949 2.345 . 0 0 "[ . 1 . 2]" 1
13 1 22 LEU QB 1 23 ARG H . . 4.170 2.829 2.517 3.057 . 0 0 "[ . 1 . 2]" 1
14 1 22 LEU HB2 1 23 ARG H . . 4.750 3.278 2.659 4.260 . 0 0 "[ . 1 . 2]" 1
15 1 22 LEU HB3 1 23 ARG H . . 4.750 3.327 2.585 3.941 . 0 0 "[ . 1 . 2]" 1
16 1 23 ARG H 1 23 ARG QB . . 3.480 2.284 2.130 2.475 . 0 0 "[ . 1 . 2]" 1
17 1 23 ARG H 1 24 ARG H . . 4.550 2.740 2.346 3.021 . 0 0 "[ . 1 . 2]" 1
18 1 23 ARG HA 1 24 ARG H . . 3.280 3.508 3.458 3.571 0.291 1 0 "[ . 1 . 2]" 1
19 1 23 ARG QB 1 24 ARG H . . 4.020 2.818 2.121 3.599 . 0 0 "[ . 1 . 2]" 1
20 1 23 ARG HB2 1 24 ARG H . . 4.670 3.544 2.639 4.086 . 0 0 "[ . 1 . 2]" 1
21 1 23 ARG HB3 1 24 ARG H . . 4.670 3.201 2.136 4.010 . 0 0 "[ . 1 . 2]" 1
22 1 24 ARG H 1 24 ARG HB2 . . 3.910 2.574 2.200 3.591 . 0 0 "[ . 1 . 2]" 1
23 1 24 ARG H 1 24 ARG HB3 . . 3.910 3.002 2.426 3.599 . 0 0 "[ . 1 . 2]" 1
24 1 24 ARG H 1 25 PHE H . . 4.390 2.584 2.348 2.790 . 0 0 "[ . 1 . 2]" 1
25 1 24 ARG HA 1 25 PHE H . . 3.420 3.509 3.455 3.569 0.149 9 0 "[ . 1 . 2]" 1
26 1 24 ARG HA 1 26 ARG H . . 4.180 4.451 3.853 5.133 0.953 20 5 "[ *.* * 1 . - +]" 1
27 1 24 ARG QB 1 25 PHE H . . 4.300 2.794 2.238 3.516 . 0 0 "[ . 1 . 2]" 1
28 1 24 ARG QB 1 26 ARG H . . 4.180 4.890 4.431 5.676 1.496 20 15 "[** ***** ** *-** *+]" 1
29 1 25 PHE H 1 26 ARG H . . 3.620 2.710 2.452 3.046 . 0 0 "[ . 1 . 2]" 1
30 1 25 PHE HA 1 28 VAL H . . 4.190 3.971 3.414 4.305 0.115 10 0 "[ . 1 . 2]" 1
31 1 25 PHE HA 1 29 PHE H . . 4.710 5.312 3.860 6.065 1.355 11 15 "[* ***** **+*- * ***]" 1
32 1 26 ARG H 1 26 ARG QB . . 3.140 2.375 2.212 2.685 . 0 0 "[ . 1 . 2]" 1
33 1 26 ARG H 1 27 ALA H . . 3.590 2.493 2.373 2.748 . 0 0 "[ . 1 . 2]" 1
34 1 26 ARG H 1 27 ALA HA . . 5.500 5.057 4.938 5.286 . 0 0 "[ . 1 . 2]" 1
35 1 26 ARG H 1 28 VAL H . . 4.790 4.455 3.851 4.981 0.191 4 0 "[ . 1 . 2]" 1
36 1 26 ARG HA 1 29 PHE H . . 4.400 3.315 2.876 3.893 . 0 0 "[ . 1 . 2]" 1
37 1 26 ARG HA 1 30 GLY H . . 4.570 4.317 1.938 5.573 1.003 10 10 "[* ***- *+ * . **2]" 1
38 1 26 ARG QB 1 27 ALA H . . 3.630 3.147 2.890 3.632 0.002 16 0 "[ . 1 . 2]" 1
39 1 26 ARG QB 1 30 GLY H . . 5.410 5.044 3.450 6.148 0.738 19 1 "[ . 1 . +2]" 1
40 1 27 ALA H 1 28 VAL H . . 3.750 2.769 2.339 3.014 . 0 0 "[ . 1 . 2]" 1
41 1 27 ALA H 1 29 PHE H . . 4.770 4.030 3.766 4.237 . 0 0 "[ . 1 . 2]" 1
42 1 28 VAL H 1 29 PHE H . . 3.930 2.573 2.240 2.740 . 0 0 "[ . 1 . 2]" 1
43 1 29 PHE H 1 30 GLY H . . 3.800 2.495 2.136 2.778 . 0 0 "[ . 1 . 2]" 1
44 1 29 PHE H 1 31 GLU H . . 5.500 5.864 4.814 6.744 1.244 7 8 "[ .*+ ** ** -*2]" 1
45 1 29 PHE H 1 32 SER HG . . 4.420 10.532 5.066 13.058 8.638 1 20 [+*-*****************] 1
46 1 29 PHE HA 1 31 GLU H . . 4.710 5.549 3.451 6.682 1.972 19 12 "[ * -** ** * *** +*]" 1
47 1 29 PHE HA 1 33 GLY H . . 4.640 10.051 7.392 12.096 7.456 13 20 [**-*********+*******] 1
48 1 30 GLY H 1 31 GLU H . . 3.660 3.665 2.468 4.621 0.961 16 6 "[ . - ** *+ *2]" 1
49 1 30 GLY H 1 31 GLU QB . . 4.550 5.003 3.624 6.372 1.822 16 7 "[* . * ** *+ -2]" 1
50 1 31 GLU H 1 31 GLU QB . . 3.180 2.573 2.164 3.041 . 0 0 "[ . 1 . 2]" 1
51 1 31 GLU H 1 32 SER H . . 3.510 3.477 1.970 4.621 1.111 5 9 "[ * + **-* .* * *]" 1
52 1 31 GLU H 1 32 SER HG . . 3.950 6.359 4.678 8.382 4.432 18 20 [***************-*+**] 1
53 1 31 GLU H 1 33 GLY H . . 4.410 5.853 2.937 7.335 2.925 16 17 "[ ***-********.+****]" 1
54 1 31 GLU H 1 34 GLY H . . 4.690 8.046 5.506 9.996 5.306 13 20 [-***********+*******] 1
55 1 31 GLU HA 1 34 GLY H . . 3.760 7.518 4.269 9.864 6.104 11 20 [**********+*****-***] 1
56 1 31 GLU HA 1 35 GLY H . . 5.160 9.691 6.412 12.545 7.385 11 20 [****-*****+*********] 1
57 1 31 GLU QB 1 32 SER H . . 3.620 3.334 1.934 4.026 0.406 14 0 "[ . 1 . 2]" 1
58 1 31 GLU QB 1 32 SER HG . . 3.850 5.840 2.750 7.157 3.307 18 19 "[* ***-***********+**]" 1
59 1 31 GLU QB 1 33 GLY H . . 5.060 5.044 2.840 6.823 1.763 13 7 "[ *. 1**+*.* - 2]" 1
60 1 31 GLU QB 1 34 GLY H . . 4.590 7.063 4.016 9.946 5.356 13 17 "[****.* ****+*-*****]" 1
61 1 32 SER H 1 32 SER HG . . 3.360 3.896 2.420 5.084 1.724 20 10 "[* *. *1* * *-** +]" 1
62 1 32 SER H 1 33 GLY H . . 3.720 3.634 1.976 4.640 0.920 4 11 "[ *+. * *1****.* *-2]" 1
63 1 32 SER QB 1 33 GLY H . . 3.840 3.281 2.153 3.931 0.091 20 0 "[ . 1 . 2]" 1
64 1 33 GLY H 1 34 GLY H . . 3.680 3.658 2.607 4.595 0.915 19 7 "[ ** .* ** . -+2]" 1
65 1 34 GLY H 1 35 GLY H . . 3.640 3.414 2.154 4.638 0.998 4 3 "[ +. *- . 2]" 1
66 1 34 GLY H 1 36 GLY H . . 4.470 6.429 4.015 8.022 3.552 10 19 "[****** **+*********-]" 1
67 1 35 GLY H 1 36 GLY H . . 3.820 3.956 2.652 4.630 0.810 1 7 "[+ *. * 1 *** -2]" 1
68 1 36 GLY H 1 37 GLY H . . 3.700 3.825 2.083 4.616 0.916 20 9 "[ .**- * *. ***+]" 1
69 1 36 GLY H 1 38 SER H . . 4.280 6.326 4.233 7.782 3.502 10 19 "[*********+** *-*****]" 1
70 1 36 GLY H 1 38 SER HG . . 4.840 7.982 4.697 11.641 6.801 10 18 "[-********+** *.*****]" 1
71 1 37 GLY H 1 38 SER H . . 3.590 3.644 2.349 4.557 0.967 19 8 "[ **** ** .- +2]" 1
72 1 37 GLY H 1 38 SER QB . . 4.880 5.082 3.730 6.138 1.258 19 8 "[ * ** -* .** +2]" 1
73 1 37 GLY H 1 38 SER HG . . 4.030 5.728 3.306 8.358 4.328 6 15 "[ ****+* *** * .**-**]" 1
74 1 38 SER H 1 38 SER HB2 . . 3.740 3.207 2.312 3.923 0.183 4 0 "[ . 1 . 2]" 1
75 1 38 SER H 1 38 SER QB . . 3.260 2.689 2.260 3.403 0.143 4 0 "[ . 1 . 2]" 1
76 1 38 SER H 1 38 SER HB3 . . 3.740 3.197 2.321 3.868 0.128 14 0 "[ . 1 . 2]" 1
77 1 38 SER H 1 38 SER HG . . 3.410 3.371 2.353 4.653 1.243 11 7 "[ -** *+ * *]" 1
78 1 38 SER H 1 39 GLY H . . 4.670 3.775 2.243 4.543 . 0 0 "[ . 1 . 2]" 1
79 1 38 SER HG 1 39 GLY H . . 4.930 4.224 2.936 5.464 0.534 18 1 "[ . 1 . + 2]" 1
80 1 40 GLU H 1 41 ASP H . . 4.540 3.464 1.912 4.638 0.098 15 0 "[ . 1 . 2]" 1
81 1 40 GLU HA 1 41 ASP H . . 3.280 2.683 2.138 3.556 0.276 4 0 "[ . 1 . 2]" 1
82 1 41 ASP H 1 44 PHE H . . 4.500 9.121 6.916 10.377 5.877 10 20 [*********+****-*****] 1
83 1 41 ASP H 1 44 PHE QB . . 3.770 8.245 5.409 10.298 6.528 17 20 [**************-*+***] 1
84 1 41 ASP HA 1 43 GLN H . . 4.240 5.396 3.136 6.424 2.184 14 15 "[****. ***** -+*** *2]" 1
85 1 41 ASP HA 1 44 PHE H . . 5.130 7.921 6.262 9.317 4.187 11 20 [**********+***-*****] 1
86 1 42 GLU H 1 43 GLN H . . 4.310 3.841 2.132 4.645 0.335 15 0 "[ . 1 . 2]" 1
87 1 42 GLU H 1 43 GLN QG . . 5.230 5.680 3.689 7.355 2.125 7 12 "[***-* +* * *.* * *]" 1
88 1 42 GLU HA 1 45 LEU H . . 3.520 8.916 7.829 9.743 6.223 12 20 [***********+**-*****] 1
89 1 42 GLU HA 1 45 LEU QB . . 3.590 9.918 8.341 10.927 7.337 16 20 [**************-+****] 1
90 1 43 GLN H 1 43 GLN QB . . 3.020 2.678 2.244 3.314 0.294 15 0 "[ . 1 . 2]" 1
91 1 43 GLN H 1 43 GLN QG . . 3.460 3.024 1.941 4.219 0.759 20 5 "[ - * 1 . **+]" 1
92 1 43 GLN H 1 44 PHE H . . 3.820 4.284 2.896 4.623 0.803 3 14 "[**+*.* *******.*- 2]" 1
93 1 43 GLN H 1 45 LEU H . . 4.260 6.913 6.333 7.883 3.623 16 20 [**********-****+****] 1
94 1 43 GLN QB 1 44 PHE H . . 3.650 2.918 1.929 4.001 0.351 7 0 "[ . 1 . 2]" 1
95 1 44 PHE H 1 44 PHE HB2 . . 3.760 3.604 3.040 3.888 0.128 14 0 "[ . 1 . 2]" 1
96 1 44 PHE H 1 44 PHE QB . . 3.120 2.825 2.350 3.226 0.106 16 0 "[ . 1 . 2]" 1
97 1 44 PHE H 1 44 PHE HB3 . . 3.760 2.956 2.446 3.450 . 0 0 "[ . 1 . 2]" 1
98 1 44 PHE H 1 45 LEU H . . 3.680 4.037 3.729 4.420 0.740 14 8 "[ * . ** 1 +** * -]" 1
99 1 44 PHE H 1 45 LEU HA . . 5.200 4.768 4.634 5.241 0.041 15 0 "[ . 1 . 2]" 1
100 1 44 PHE H 1 45 LEU QB . . 4.030 5.135 4.383 5.763 1.733 16 19 "[***** ***-*****+****]" 1
101 1 44 PHE H 1 46 GLY H . . 4.350 5.922 5.329 6.701 2.351 15 20 [**************+-****] 1
102 1 44 PHE HA 1 45 LEU QB . . 5.110 4.591 4.419 4.746 . 0 0 "[ . 1 . 2]" 1
103 1 44 PHE HA 1 46 GLY H . . 4.810 4.704 4.383 5.073 0.263 15 0 "[ . 1 . 2]" 1
104 1 44 PHE QB 1 45 LEU H . . 3.320 3.548 2.370 3.938 0.618 10 13 "[** *** *+*** - * *2]" 1
105 1 44 PHE HB2 1 45 LEU H . . 4.010 3.852 2.400 4.481 0.471 19 0 "[ . 1 . 2]" 1
106 1 44 PHE HB3 1 45 LEU H . . 4.010 4.325 3.669 4.500 0.490 17 0 "[ . 1 . 2]" 1
107 1 45 LEU H 1 45 LEU QB . . 3.240 2.833 2.605 3.288 0.048 15 0 "[ . 1 . 2]" 1
108 1 45 LEU H 1 46 GLY H . . 3.680 3.372 3.183 3.648 . 0 0 "[ . 1 . 2]" 1
109 1 45 LEU H 1 47 PHE H . . 4.400 6.811 6.260 7.057 2.657 2 20 [*+****************-*] 1
110 1 45 LEU QB 1 46 GLY H . . 3.400 3.847 3.742 3.916 0.516 6 1 "[ .+ 1 . 2]" 1
111 1 45 LEU QB 1 78 HIS QB . . 4.450 15.806 14.865 16.415 11.965 7 20 [******+*******-*****] 1
112 1 45 LEU QB 1 82 LYS QE . . 3.920 11.350 9.937 12.873 8.953 19 20 [********-*********+*] 1
113 1 46 GLY H 1 47 PHE H . . 3.550 4.191 3.642 4.404 0.854 20 16 "[****. ***- ***** **+]" 1
114 1 47 PHE H 1 48 GLY H . . 3.090 4.164 3.480 4.497 1.407 6 19 "[ ****+******-*******]" 1
115 1 47 PHE H 1 49 SER H . . 4.710 6.643 5.540 7.464 2.754 9 20 [********+**********-] 1
116 1 49 SER H 1 50 ASP H . . 4.720 3.773 2.117 4.514 . 0 0 "[ . 1 . 2]" 1
117 1 67 GLU H 1 68 THR H . . 4.070 3.608 2.112 4.623 0.553 11 1 "[ . 1+ . 2]" 1
118 1 67 GLU H 1 69 SER H . . 4.510 5.977 3.156 7.965 3.455 14 15 "[*** .* -*****+.****2]" 1
119 1 68 THR H 1 69 SER H . . 3.890 3.678 1.939 4.646 0.756 3 8 "[ + . ** -* . ***2]" 1
120 1 68 THR HA 1 71 ASP H . . 4.070 6.987 4.597 8.250 4.180 11 20 [**********+**-******] 1
121 1 68 THR HA 1 72 SER H . . 4.720 7.388 5.500 9.405 4.685 15 20 [*******-******+*****] 1
122 1 69 SER H 1 70 MET H . . 3.710 3.969 2.264 4.629 0.919 15 13 "[** * **-*** +* **]" 1
123 1 71 ASP H 1 72 SER H . . 3.970 2.598 2.355 2.769 . 0 0 "[ . 1 . 2]" 1
124 1 71 ASP H 1 73 ARG QB . . 5.070 5.085 4.201 5.826 0.756 16 1 "[ . 1 .+ 2]" 1
125 1 72 SER H 1 73 ARG H . . 3.620 2.536 2.305 2.741 . 0 0 "[ . 1 . 2]" 1
126 1 72 SER H 1 73 ARG QB . . 4.580 4.414 4.071 4.995 0.415 16 0 "[ . 1 . 2]" 1
127 1 72 SER HA 1 75 GLN H . . 4.430 3.654 3.236 4.387 . 0 0 "[ . 1 . 2]" 1
128 1 73 ARG H 1 73 ARG QB . . 3.230 2.310 2.118 2.597 . 0 0 "[ . 1 . 2]" 1
129 1 73 ARG H 1 73 ARG HG2 . . 4.630 3.485 1.979 4.627 . 0 0 "[ . 1 . 2]" 1
130 1 73 ARG H 1 73 ARG QG . . 4.030 3.040 1.968 4.044 0.014 7 0 "[ . 1 . 2]" 1
131 1 73 ARG H 1 73 ARG HG3 . . 4.630 3.673 2.200 4.479 . 0 0 "[ . 1 . 2]" 1
132 1 73 ARG H 1 74 LEU H . . 3.900 2.849 2.509 3.043 . 0 0 "[ . 1 . 2]" 1
133 1 73 ARG H 1 75 GLN H . . 5.030 4.291 3.831 4.779 . 0 0 "[ . 1 . 2]" 1
134 1 73 ARG QB 1 75 GLN H . . 5.500 4.689 4.341 5.185 . 0 0 "[ . 1 . 2]" 1
135 1 74 LEU H 1 74 LEU QB . . 3.830 2.235 2.132 2.562 . 0 0 "[ . 1 . 2]" 1
136 1 74 LEU H 1 74 LEU MD1 . . 4.930 3.752 3.220 3.858 . 0 0 "[ . 1 . 2]" 1
137 1 74 LEU H 1 74 LEU QD . . 3.920 3.323 2.950 3.440 . 0 0 "[ . 1 . 2]" 1
138 1 74 LEU H 1 74 LEU MD2 . . 4.930 3.716 3.241 3.866 . 0 0 "[ . 1 . 2]" 1
139 1 74 LEU H 1 75 GLN H . . 3.960 2.818 2.419 3.034 . 0 0 "[ . 1 . 2]" 1
140 1 74 LEU H 1 76 ARG H . . 4.180 3.901 3.721 4.017 . 0 0 "[ . 1 . 2]" 1
141 1 74 LEU HA 1 74 LEU QD . . 3.040 2.082 1.948 2.267 . 0 0 "[ . 1 . 2]" 1
142 1 74 LEU HA 1 76 ARG H . . 4.330 3.968 3.710 4.195 . 0 0 "[ . 1 . 2]" 1
143 1 74 LEU QB 1 75 GLN H . . 4.160 2.466 2.277 2.755 . 0 0 "[ . 1 . 2]" 1
144 1 74 LEU QB 1 76 ARG H . . 4.750 4.314 4.132 4.541 . 0 0 "[ . 1 . 2]" 1
145 1 74 LEU QD 1 75 GLN H . . 4.320 3.984 3.792 4.172 . 0 0 "[ . 1 . 2]" 1
146 1 74 LEU MD1 1 75 GLN H . . 4.930 4.418 4.135 4.717 . 0 0 "[ . 1 . 2]" 1
147 1 74 LEU MD2 1 75 GLN H . . 4.930 4.540 4.306 4.738 . 0 0 "[ . 1 . 2]" 1
148 1 75 GLN H 1 75 GLN QB . . 3.500 2.274 2.156 2.472 . 0 0 "[ . 1 . 2]" 1
149 1 75 GLN H 1 76 ARG H . . 3.940 2.628 2.453 2.769 . 0 0 "[ . 1 . 2]" 1
150 1 75 GLN H 1 77 ILE H . . 5.410 4.595 4.312 4.803 . 0 0 "[ . 1 . 2]" 1
151 1 76 ARG H 1 76 ARG HB2 . . 3.760 2.392 2.184 2.756 . 0 0 "[ . 1 . 2]" 1
152 1 76 ARG H 1 76 ARG QB . . 3.210 2.219 2.127 2.297 . 0 0 "[ . 1 . 2]" 1
153 1 76 ARG H 1 76 ARG HB3 . . 3.760 2.796 2.362 3.496 . 0 0 "[ . 1 . 2]" 1
154 1 76 ARG H 1 77 ILE H . . 3.910 2.671 2.401 2.934 . 0 0 "[ . 1 . 2]" 1
155 1 76 ARG H 1 78 HIS H . . 5.000 3.667 3.553 3.797 . 0 0 "[ . 1 . 2]" 1
156 1 76 ARG HA 1 79 ALA H . . 4.660 4.142 3.773 4.454 . 0 0 "[ . 1 . 2]" 1
157 1 76 ARG HA 1 80 GLU H . . 4.940 4.896 4.574 5.407 0.467 13 0 "[ . 1 . 2]" 1
158 1 76 ARG HB2 1 77 ILE H . . 3.990 3.479 2.450 3.943 . 0 0 "[ . 1 . 2]" 1
159 1 76 ARG HB3 1 77 ILE H . . 3.990 2.472 2.110 3.247 . 0 0 "[ . 1 . 2]" 1
160 1 77 ILE H 1 78 HIS H . . 3.500 2.416 2.334 2.572 . 0 0 "[ . 1 . 2]" 1
161 1 78 HIS H 1 78 HIS QB . . 3.410 2.241 2.174 2.256 . 0 0 "[ . 1 . 2]" 1
162 1 78 HIS H 1 79 ALA H . . 3.710 2.767 2.396 2.975 . 0 0 "[ . 1 . 2]" 1
163 1 78 HIS H 1 80 GLU QB . . 5.500 4.606 4.298 5.124 . 0 0 "[ . 1 . 2]" 1
164 1 78 HIS H 1 82 LYS QD . . 5.010 7.934 6.159 9.471 4.461 18 20 [*****************+-*] 1
165 1 78 HIS H 1 82 LYS QE . . 5.440 8.098 6.235 9.530 4.090 3 20 [**+**-**************] 1
166 1 78 HIS HA 1 81 ILE H . . 3.650 3.920 3.256 4.364 0.714 1 7 "[+* *.* -* .* 2]" 1
167 1 78 HIS HA 1 82 LYS H . . 3.970 5.277 4.784 5.667 1.697 7 20 [****-*+*************] 1
168 1 78 HIS QB 1 79 ALA H . . 3.620 2.547 2.152 2.987 . 0 0 "[ . 1 . 2]" 1
169 1 78 HIS HB2 1 80 GLU H . . 5.500 5.545 5.371 5.775 0.275 16 0 "[ . 1 . 2]" 1
170 1 78 HIS HB3 1 80 GLU H . . 5.500 4.715 4.439 5.071 . 0 0 "[ . 1 . 2]" 1
171 1 79 ALA H 1 80 GLU H . . 3.800 2.425 2.209 2.735 . 0 0 "[ . 1 . 2]" 1
172 1 79 ALA H 1 80 GLU QB . . 4.720 4.246 3.985 4.546 . 0 0 "[ . 1 . 2]" 1
173 1 80 GLU H 1 80 GLU QB . . 3.050 2.249 2.166 2.391 . 0 0 "[ . 1 . 2]" 1
174 1 80 GLU H 1 81 ILE H . . 3.510 2.606 2.331 2.766 . 0 0 "[ . 1 . 2]" 1
175 1 80 GLU H 1 82 LYS QB . . 5.500 5.494 5.023 6.423 0.923 6 2 "[ -+ 1 . 2]" 1
176 1 82 LYS H 1 82 LYS QB . . 3.510 2.424 2.206 2.598 . 0 0 "[ . 1 . 2]" 1
177 1 82 LYS H 1 82 LYS QD . . 3.720 3.986 3.293 4.789 1.069 18 6 "[* . ** *. + -]" 1
178 1 82 LYS H 1 83 ASN H . . 3.280 2.593 2.259 2.825 . 0 0 "[ . 1 . 2]" 1
179 1 82 LYS H 1 83 ASN HB2 . . 4.940 4.531 4.179 4.714 . 0 0 "[ . 1 . 2]" 1
180 1 82 LYS HA 1 84 SER H . . 4.310 4.141 3.889 4.460 0.150 16 0 "[ . 1 . 2]" 1
181 1 82 LYS QB 1 83 ASN H . . 3.850 2.552 2.114 3.449 . 0 0 "[ . 1 . 2]" 1
182 1 83 ASN H 1 83 ASN HB2 . . 3.100 2.299 2.192 2.519 . 0 0 "[ . 1 . 2]" 1
183 1 83 ASN H 1 83 ASN HB3 . . 3.570 3.545 3.497 3.589 0.019 2 0 "[ . 1 . 2]" 1
184 1 83 ASN H 1 83 ASN QD . . 4.290 3.027 1.891 3.917 . 0 0 "[ . 1 . 2]" 1
185 1 83 ASN HA 1 83 ASN QD . . 3.980 3.516 2.487 4.023 0.043 3 0 "[ . 1 . 2]" 1
186 1 83 ASN HB2 1 84 SER H . . 3.430 2.944 2.618 3.257 . 0 0 "[ . 1 . 2]" 1
187 1 83 ASN HB3 1 84 SER H . . 3.830 3.612 3.202 3.855 0.025 9 0 "[ . 1 . 2]" 1
188 1 84 SER H 1 85 LEU H . . 3.270 2.456 2.288 2.591 . 0 0 "[ . 1 . 2]" 1
189 1 86 LYS H 1 87 ILE H . . 4.880 4.592 4.365 4.644 . 0 0 "[ . 1 . 2]" 1
190 1 86 LYS HA 1 87 ILE H . . 3.300 2.345 2.177 2.721 . 0 0 "[ . 1 . 2]" 1
191 1 87 ILE H 1 88 ASP H . . 5.250 2.966 2.279 4.600 . 0 0 "[ . 1 . 2]" 1
192 1 89 ASN H 1 90 LEU HA . . 4.810 4.860 4.343 5.205 0.395 16 0 "[ . 1 . 2]" 1
193 1 91 ASP HA 1 92 VAL H . . 2.840 2.186 2.140 2.381 . 0 0 "[ . 1 . 2]" 1
194 1 92 VAL H 1 92 VAL MG2 . . 4.020 3.072 2.087 3.767 . 0 0 "[ . 1 . 2]" 1
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