NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548071 |
2lti   |
18481 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lti
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 8
_Distance_constraint_stats_list.Viol_count 96
_Distance_constraint_stats_list.Viol_total 275.827
_Distance_constraint_stats_list.Viol_max 0.856
_Distance_constraint_stats_list.Viol_rms 0.2047
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0862
_Distance_constraint_stats_list.Viol_average_violations_only 0.1437
_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 1 GLY 13.791 0.856 10 12 "[ * . ***+*- ***** 2]"
1 9 ASP 13.015 0.856 10 12 "[ * . ***+*- ***** 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 1 GLY N 1 9 ASP CG . . 1.330 1.337 1.328 1.343 0.013 9 0 "[ . 1 . 2]" 1
2 1 1 GLY N 1 9 ASP OD1 . . 2.260 2.226 2.197 2.264 0.004 15 0 "[ . 1 . 2]" 1
3 1 1 GLY N 1 9 ASP CB . . 2.410 2.470 2.382 2.539 0.129 16 0 "[ . 1 . 2]" 1
4 1 1 GLY H1 1 9 ASP CG . . 2.060 1.988 1.951 2.031 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY CA 1 9 ASP CG . . 2.420 2.500 2.432 2.549 0.129 16 0 "[ . 1 . 2]" 1
6 1 1 GLY CA 1 1 GLY H1 . . 2.090 2.128 2.065 2.151 0.061 9 0 "[ . 1 . 2]" 1
7 1 1 GLY CA 1 9 ASP OD1 . . 2.780 3.279 2.748 3.636 0.856 10 12 "[ * . ***+*- ***** 2]" 1
8 1 1 GLY H1 1 9 ASP OD1 . . 3.170 2.659 2.318 3.113 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 122
_Distance_constraint_stats_list.Viol_count 1099
_Distance_constraint_stats_list.Viol_total 15959.939
_Distance_constraint_stats_list.Viol_max 4.399
_Distance_constraint_stats_list.Viol_rms 0.5929
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3270
_Distance_constraint_stats_list.Viol_average_violations_only 0.7261
_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 1 GLY 29.539 2.856 14 12 "[* **- * ** *+. ***2]"
1 2 LEU 116.679 4.247 9 20 [*****-**+***********]
1 3 SER 51.479 4.399 15 20 [*********-****+*****]
1 4 GLN 28.970 1.142 19 15 "[****.**- *** *.** +*]"
1 5 GLY 49.171 2.962 3 18 "[**+***** ***-**** **]"
1 6 VAL 64.021 3.752 3 20 [**+*********-*******]
1 7 GLU 20.867 0.911 1 17 "[+***.* -** *********]"
1 8 PRO 30.586 4.104 11 20 [*******-**+*********]
1 9 ASP 33.939 2.085 3 17 "[**+*.****1****-** **]"
1 10 ILE 95.575 4.319 4 20 [***+**********-*****]
1 11 GLY 34.840 1.452 8 16 "[*- ****+ ****** ***2]"
1 12 GLN 60.092 2.483 1 19 "[+* ***************-*]"
1 13 THR 128.371 2.687 12 20 [***********+-*******]
1 14 TYR 137.914 4.247 9 20 [********+***-*******]
1 15 PHE 152.660 2.687 12 20 [***********+*-******]
1 16 GLU 58.528 3.752 3 18 "[**+ **********.-****]"
1 17 GLU 68.722 2.962 3 20 [-*+*****************]
1 18 SER 85.564 4.399 15 20 [-*************+*****]
1 19 ARG 43.328 1.640 7 18 "[ *-***+ ************]"
1 20 ILE 58.711 2.266 9 20 [********+****-******]
1 21 ASN 94.632 4.319 4 20 [***+*********-******]
1 22 GLN 43.182 1.557 5 19 "[* **+***-***********]"
1 23 ASP 21.053 1.090 1 17 "[+ *-** ********** **]"
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 1 GLY QA 1 2 LEU H . . 3.327 2.254 2.064 2.729 . 0 0 "[ . 1 . 2]" 2
2 1 1 GLY H1 1 2 LEU H . . 3.560 3.586 1.937 4.386 0.826 11 9 "[* *- * 1+ * . ***2]" 2
3 1 2 LEU QB 1 3 SER H . . 3.809 2.736 1.958 3.999 0.190 5 0 "[ . 1 . 2]" 2
4 1 2 LEU H 1 3 SER H . . 3.469 3.299 1.989 4.339 0.870 6 4 "[ .+ * * .- 2]" 2
5 1 3 SER HB2 1 4 GLN H . . 3.996 3.561 2.300 4.642 0.646 6 2 "[ -.+ 1 . 2]" 2
6 1 3 SER HB3 1 4 GLN H . . 3.996 3.971 1.854 4.727 0.731 17 5 "[ * . - 1* . + *]" 2
7 1 4 GLN QB 1 5 GLY H . . 3.269 2.937 2.042 3.959 0.690 10 2 "[ -. + . 2]" 2
8 1 4 GLN QG 1 5 GLY H . . 3.735 4.061 2.542 4.877 1.142 19 8 "[- *.* * * . * +*]" 2
9 1 3 SER H 1 4 GLN H . . 3.560 3.442 1.801 4.469 0.909 14 6 "[ * . * * * +. -]" 2
10 1 5 GLY HA2 1 6 VAL H . . 3.327 3.107 2.226 3.594 0.267 15 0 "[ . 1 . 2]" 2
11 1 5 GLY HA3 1 6 VAL H . . 3.218 2.703 2.099 3.523 0.305 9 0 "[ . 1 . 2]" 2
12 1 4 GLN H 1 5 GLY H . . 3.809 3.040 1.704 4.655 0.846 12 6 "[ * . * 1*+ *.- 2]" 2
13 1 5 GLY H 1 6 VAL H . . 3.327 3.184 1.718 4.425 1.098 19 8 "[* *** * - . +*]" 2
14 1 6 VAL HB 1 7 GLU H . . 3.669 3.728 1.970 4.520 0.851 8 9 "[ *.* +** ***- 2]" 2
15 1 6 VAL QG 1 7 GLU H . . 4.574 3.217 2.327 3.889 . 0 0 "[ . 1 . 2]" 2
16 1 5 GLY H 1 6 VAL QG . . 4.677 4.336 3.319 5.239 0.562 20 1 "[ . 1 . +]" 2
17 1 6 VAL HA 1 7 GLU H . . 3.393 3.067 2.123 3.607 0.214 3 0 "[ . 1 . 2]" 2
18 1 6 VAL H 1 7 GLU H . . 3.269 2.746 1.749 4.180 0.911 1 3 "[+ . - 1 . *]" 2
19 1 7 GLU HA 1 8 PRO QD . . 3.056 3.047 2.106 3.713 0.657 1 11 "[+** .* - * ***. **]" 2
20 1 9 ASP HA 1 11 GLY H . . 4.798 4.196 3.065 5.634 0.836 12 2 "[ . 1 + . -2]" 2
21 1 1 GLY H1 1 9 ASP QB . . 3.023 2.891 2.012 3.376 0.353 16 0 "[ . 1 . 2]" 2
22 1 9 ASP QB 1 10 ILE H . . 3.809 3.350 1.940 4.163 0.354 7 0 "[ . 1 . 2]" 2
23 1 9 ASP HA 1 10 ILE H . . 3.056 2.583 2.101 3.590 0.534 12 1 "[ . 1 + . 2]" 2
24 1 9 ASP H 1 10 ILE H . . 3.809 3.683 1.841 4.660 0.851 8 8 "[ * .* +*1 -** *]" 2
25 1 9 ASP HA 1 10 ILE HA . . 3.996 4.654 4.351 5.270 1.274 2 14 "[*+**.** 1-***.** **]" 2
26 1 10 ILE HA 1 12 GLN H . . 3.996 5.069 3.786 6.425 2.429 13 14 "[** .- *** *+***** *]" 2
27 1 10 ILE HA 1 11 GLY H . . 2.937 2.994 2.184 3.595 0.658 12 4 "[ - . * * + . 2]" 2
28 1 1 GLY H1 1 11 GLY H . . 4.798 4.697 2.644 6.250 1.452 8 5 "[ ** + 1 - . *2]" 2
29 1 11 GLY HA2 1 12 GLN H . . 2.889 3.122 2.445 3.502 0.613 17 5 "[ . ** 1 . +*-2]" 2
30 1 11 GLY HA3 1 12 GLN H . . 2.992 3.207 2.156 3.574 0.582 2 5 "[ + .- 1 * ** 2]" 2
31 1 11 GLY H 1 12 GLN H . . 3.669 2.707 1.882 4.401 0.732 13 2 "[- . 1 + . 2]" 2
32 1 10 ILE H 1 11 GLY H . . 3.996 2.874 1.704 3.951 . 0 0 "[ . 1 . 2]" 2
33 1 10 ILE HA 1 11 GLY HA3 . . 4.275 4.651 4.277 5.230 0.955 11 4 "[ . * 1+ -. * 2]" 2
34 1 12 GLN QG 1 15 PHE QR . . 6.046 6.702 3.978 8.529 2.483 1 12 "[+ ** **-* .*****]" 2
35 1 12 GLN QB 1 13 THR H . . 3.327 2.983 1.942 4.079 0.752 13 3 "[ .* 1- + . 2]" 2
36 1 12 GLN QG 1 13 THR H . . 4.485 3.789 2.625 4.620 0.135 11 0 "[ . 1 . 2]" 2
37 1 12 GLN H 1 13 THR H . . 3.269 2.970 1.854 4.344 1.075 14 2 "[ . 1 -+. 2]" 2
38 1 13 THR MG 1 15 PHE QR . . 5.386 6.365 5.458 7.108 1.722 11 17 "[***-******+* *** **]" 2
39 1 13 THR MG 1 14 TYR QE . . 5.763 3.438 2.422 6.989 1.226 2 1 "[ + . 1 . 2]" 2
40 1 13 THR MG 1 14 TYR QD . . 4.798 3.407 2.219 5.170 0.372 2 0 "[ . 1 . 2]" 2
41 1 13 THR HB 1 14 TYR QD . . 4.275 3.871 2.771 5.827 1.552 2 1 "[ + . 1 . 2]" 2
42 1 13 THR HB 1 15 PHE QR . . 5.763 6.836 5.960 7.498 1.735 6 18 "[****-+****** ******]" 2
43 1 13 THR HA 1 15 PHE QR . . 5.763 6.389 4.350 7.093 1.330 5 13 "[* **+** *** - * * *]" 2
44 1 13 THR MG 1 15 PHE H . . 4.798 6.468 5.165 7.485 2.687 12 19 "[***-*******+ *******]" 2
45 1 13 THR MG 1 14 TYR HA . . 5.134 4.770 3.883 5.727 0.593 14 3 "[ .- 1 * +. 2]" 2
46 1 2 LEU H 1 14 TYR HH . . 4.275 5.995 3.929 8.522 4.247 9 13 "[ ** -* +1****** * *]" 2
47 1 2 LEU H 1 14 TYR HA . . 3.393 5.829 4.169 7.262 3.869 15 20 [*-************+*****] 2
48 1 14 TYR QB 1 15 PHE QR . . 4.407 3.700 2.704 4.715 0.308 6 0 "[ . 1 . 2]" 2
49 1 14 TYR HA 1 15 PHE QR . . 4.574 3.407 2.793 4.059 . 0 0 "[ . 1 . 2]" 2
50 1 14 TYR QB 1 15 PHE H . . 3.091 2.120 1.773 2.747 . 0 0 "[ . 1 . 2]" 2
51 1 14 TYR H 1 15 PHE H . . 3.269 4.156 3.385 4.405 1.136 14 19 [****.********+*****-] 2
52 1 14 TYR H 1 15 PHE QR . . 5.763 5.055 4.147 5.520 . 0 0 "[ . 1 . 2]" 2
53 1 13 THR HA 1 14 TYR HA . . 4.275 4.675 4.511 4.921 0.646 10 2 "[ . + - . 2]" 2
54 1 15 PHE HA 1 17 GLU H . . 4.275 4.546 3.352 6.457 2.182 20 7 "[* **. 1* -. * +]" 2
55 1 15 PHE HA 1 16 GLU H . . 2.641 3.142 2.100 3.599 0.958 5 13 "[* * + ** ** *.**-**]" 2
56 1 6 VAL HA 1 16 GLU HA . . 4.275 5.019 2.170 8.027 3.752 3 10 "[ + *** 1* *.*- **]" 2
57 1 6 VAL HA 1 16 GLU QB . . 4.275 4.997 2.790 7.828 3.553 3 9 "[ *+ .** 1 -**.* *]" 2
58 1 14 TYR QD 1 16 GLU QG . . 5.386 3.887 2.434 5.538 0.152 9 0 "[ . 1 . 2]" 2
59 1 15 PHE QR 1 16 GLU QG . . 4.980 5.120 2.317 6.320 1.340 9 7 "[ * .** +1 *.- *]" 2
60 1 5 GLY H 1 17 GLU H . . 4.275 5.361 4.095 7.237 2.962 3 12 "[* + * ** ** -** **]" 2
61 1 1 GLY QA 1 17 GLU HA . . 3.996 4.337 2.118 6.852 2.856 14 7 "[* ** * +. - *2]" 2
62 1 9 ASP QB 1 17 GLU HA . . 4.485 3.992 1.964 6.570 2.085 3 4 "[- + . **1 . 2]" 2
63 1 17 GLU QB 1 18 SER H . . 3.269 2.774 1.964 3.987 0.718 6 3 "[ * .+ 1 - 2]" 2
64 1 17 GLU QG 1 18 SER H . . 3.735 3.894 2.185 4.910 1.175 2 6 "[-+ ** 1 * . *2]" 2
65 1 2 LEU HA 1 18 SER HG . . 4.275 4.906 3.610 5.793 1.518 15 14 "[*** .****1** *+-* *2]" 2
66 1 2 LEU QB 1 18 SER H . . 5.386 4.878 2.408 6.830 1.444 7 2 "[ . + 1 -. 2]" 2
67 1 8 PRO QD 1 18 SER HA . . 4.275 5.338 2.677 8.379 4.104 11 15 "[* ** * **+ *-******]" 2
68 1 3 SER HG 1 18 SER HG . . 4.798 5.695 3.185 9.197 4.399 15 12 "[* -** *1 ** + ****]" 2
69 1 18 SER QB 1 19 ARG H . . 3.359 3.069 1.981 3.885 0.526 6 3 "[ .+ 1 - * 2]" 2
70 1 18 SER H 1 19 ARG H . . 3.393 3.478 1.915 4.675 1.282 17 7 "[ -** ** .*+ 2]" 2
71 1 19 ARG QG 1 20 ILE H . . 3.612 3.758 2.197 5.173 1.561 13 9 "[ **.** -1 +*. **2]" 2
72 1 19 ARG QD 1 20 ILE H . . 4.485 4.477 2.673 6.125 1.640 7 6 "[ **. + *1 * -. 2]" 2
73 1 19 ARG H 1 20 ILE H . . 3.469 3.085 1.825 4.401 0.932 20 3 "[ - .* 1 . +]" 2
74 1 20 ILE HA 1 21 ASN H . . 2.653 3.275 2.004 3.593 0.940 10 17 "[* *.****+***-******]" 2
75 1 10 ILE H 1 21 ASN H . . 4.275 5.978 3.942 8.594 4.319 4 16 "[***+** * 1*****- ***]" 2
76 1 20 ILE H 1 21 ASN QB . . 3.393 4.532 3.096 5.659 2.266 9 17 "[****** *+*** *-** **]" 2
77 1 21 ASN HA 1 22 GLN H . . 2.641 2.655 2.060 3.491 0.850 3 2 "[ + . 1 . - 2]" 2
78 1 21 ASN HA 1 22 GLN HA . . 4.275 4.532 4.273 4.745 0.470 3 0 "[ . 1 . 2]" 2
79 1 21 ASN H 1 22 GLN H . . 3.056 3.565 1.705 4.613 1.557 5 11 "[ *+*- *1* * *** *]" 2
80 1 22 GLN QB 1 23 ASP H . . 3.327 2.978 1.871 3.960 0.633 3 1 "[ + . 1 . 2]" 2
81 1 22 GLN QG 1 23 ASP H . . 4.485 3.149 1.642 4.514 0.029 7 0 "[ . 1 . 2]" 2
82 1 22 GLN HA 1 23 ASP H . . 2.722 2.949 2.204 3.587 0.865 5 7 "[ +* 1* -** *]" 2
83 1 22 GLN H 1 23 ASP H . . 3.560 3.563 2.167 4.650 1.090 1 9 "[+ *. *-* ***. *2]" 2
84 1 1 GLY H1 1 1 GLY QA . . 3.091 2.403 2.152 2.530 . 0 0 "[ . 1 . 2]" 2
85 1 2 LEU H 1 2 LEU HB2 . . 3.560 2.977 2.205 3.787 0.227 20 0 "[ . 1 . 2]" 2
86 1 2 LEU H 1 2 LEU HB3 . . 3.327 3.377 2.541 3.897 0.570 13 2 "[ - 1 + . 2]" 2
87 1 2 LEU H 1 2 LEU MD1 . . 5.134 4.218 3.730 4.743 . 0 0 "[ . 1 . 2]" 2
88 1 3 SER H 1 3 SER HB2 . . 3.560 3.891 2.906 4.271 0.711 17 9 "[* * * **- * + *2]" 2
89 1 3 SER H 1 3 SER HB3 . . 3.469 3.524 2.372 4.291 0.822 4 1 "[ +. 1 . 2]" 2
90 1 5 GLY H 1 5 GLY HA3 . . 3.056 2.799 2.380 3.009 . 0 0 "[ . 1 . 2]" 2
91 1 6 VAL H 1 6 VAL HB . . 3.809 3.588 3.021 4.016 0.207 10 0 "[ . 1 . 2]" 2
92 1 7 GLU H 1 7 GLU HB2 . . 3.669 3.119 2.146 4.075 0.406 14 0 "[ . 1 . 2]" 2
93 1 7 GLU H 1 7 GLU HB3 . . 3.809 3.466 2.851 4.197 0.388 20 0 "[ . 1 . 2]" 2
94 1 7 GLU H 1 7 GLU QG . . 4.275 3.487 2.221 4.350 0.075 8 0 "[ . 1 . 2]" 2
95 1 10 ILE H 1 10 ILE HB . . 3.560 3.009 2.347 3.898 0.338 6 0 "[ . 1 . 2]" 2
96 1 10 ILE H 1 10 ILE QG . . 4.485 2.839 1.767 4.637 0.152 2 0 "[ . 1 . 2]" 2
97 1 10 ILE H 1 10 ILE MG . . 4.574 3.491 2.016 4.138 . 0 0 "[ . 1 . 2]" 2
98 1 10 ILE H 1 10 ILE MD . . 4.075 3.876 1.893 4.726 0.651 9 1 "[ . +1 . 2]" 2
99 1 11 GLY H 1 11 GLY HA2 . . 3.129 2.602 2.289 2.993 . 0 0 "[ . 1 . 2]" 2
100 1 13 THR H 1 13 THR HG1 . . 4.275 3.290 1.942 4.562 0.287 4 0 "[ . 1 . 2]" 2
101 1 13 THR H 1 13 THR MG . . 3.393 3.713 2.326 4.178 0.785 10 13 "[* *** ** + * -* ***]" 2
102 1 13 THR H 1 13 THR HB . . 2.937 3.310 2.754 3.857 0.920 6 10 "[* *+ **** *.- *]" 2
103 1 14 TYR H 1 14 TYR QB . . 3.056 2.968 2.651 3.441 0.385 10 0 "[ . 1 . 2]" 2
104 1 14 TYR H 1 14 TYR QD . . 3.735 3.639 3.138 4.534 0.799 2 1 "[ + . 1 . 2]" 2
105 1 14 TYR H 1 14 TYR QE . . 4.798 5.130 4.632 6.597 1.799 2 5 "[ + * 1*-* . 2]" 2
106 1 14 TYR HA 1 14 TYR QD . . 3.512 2.801 2.294 3.786 0.274 10 0 "[ . 1 . 2]" 2
107 1 14 TYR HA 1 14 TYR QE . . 4.485 4.945 4.594 5.728 1.243 10 6 "[ * . ** + .-* 2]" 2
108 1 15 PHE HA 1 15 PHE QR . . 4.147 2.816 2.599 3.665 . 0 0 "[ . 1 . 2]" 2
109 1 15 PHE H 1 15 PHE QR . . 4.275 2.942 2.243 3.378 . 0 0 "[ . 1 . 2]" 2
110 1 16 GLU H 1 16 GLU QG . . 3.560 2.843 1.915 4.174 0.614 9 1 "[ . +1 . 2]" 2
111 1 17 GLU H 1 17 GLU QB . . 2.992 2.875 2.129 3.491 0.499 7 0 "[ . 1 . 2]" 2
112 1 17 GLU H 1 17 GLU QG . . 3.393 3.665 2.509 4.519 1.126 14 10 "[ **. **- *+** * 2]" 2
113 1 19 ARG H 1 19 ARG QG . . 3.171 2.940 2.076 4.282 1.111 13 2 "[ . 1 + .- 2]" 2
114 1 19 ARG H 1 19 ARG QD . . 4.798 4.098 1.971 5.246 0.448 7 0 "[ . 1 . 2]" 2
115 1 19 ARG HA 1 19 ARG QH1 . . 5.386 4.827 2.397 6.724 1.338 20 6 "[ ** . -* * +]" 2
116 1 19 ARG QD 1 19 ARG QH1 . . 3.735 2.049 1.870 2.330 . 0 0 "[ . 1 . 2]" 2
117 1 20 ILE H 1 20 ILE QG . . 3.996 3.359 2.067 4.290 0.294 16 0 "[ . 1 . 2]" 2
118 1 20 ILE H 1 20 ILE MG . . 4.407 3.302 2.132 4.187 . 0 0 "[ . 1 . 2]" 2
119 1 22 GLN H 1 22 GLN QB . . 3.129 2.627 2.194 3.288 0.159 18 0 "[ . 1 . 2]" 2
120 1 22 GLN H 1 22 GLN QG . . 3.894 3.503 2.080 4.367 0.473 19 0 "[ . 1 . 2]" 2
121 1 23 ASP H 1 23 ASP HB2 . . 3.269 3.035 2.400 3.805 0.536 4 1 "[ +. 1 . 2]" 2
122 1 23 ASP H 1 23 ASP HB3 . . 3.669 3.424 2.475 4.224 0.555 16 1 "[ . 1 .+ 2]" 2
stop_
save_
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