NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396473 |
1shi   |
275 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1shi
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 690
_Distance_constraint_stats_list.Viol_count 1302
_Distance_constraint_stats_list.Viol_total 7353.013
_Distance_constraint_stats_list.Viol_max 2.140
_Distance_constraint_stats_list.Viol_rms 0.1312
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0266
_Distance_constraint_stats_list.Viol_average_violations_only 0.2824
_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 ALA 0.104 0.082 10 0 "[ . 1 . 2]"
1 2 ALA 1.223 0.423 18 0 "[ . 1 . 2]"
1 3 CYS 8.203 1.075 18 4 "[ *- 1 .* + 2]"
1 4 LYS 15.981 2.039 1 8 "[+ .** ** * - *2]"
1 5 CYS 36.539 2.039 1 16 "[+** **-**1******* *2]"
1 6 ASP 2.869 0.685 18 2 "[ - . 1 . + 2]"
1 7 ASP 4.211 0.558 13 2 "[ . 1 -+ . 2]"
1 8 GLU 24.781 0.992 17 14 "[*** * -*1******+ *2]"
1 9 GLY 9.633 1.171 10 6 "[ . *+ *.** -2]"
1 10 PRO 18.611 1.253 1 12 "[+*- . **** *.* ***]"
1 11 ASP 33.619 1.297 18 16 "[-** .****1****.**+**]"
1 12 ILE 14.011 1.297 18 12 "[*** .*-* 1* * .**+ *]"
1 13 ARG 7.773 1.163 10 6 "[ * . + - * **2]"
1 14 THR 9.578 1.269 19 7 "[- . 1 ***. *+*]"
1 15 ALA 0.866 0.356 18 0 "[ . 1 . 2]"
1 16 PRO 9.816 0.467 7 0 "[ . 1 . 2]"
1 17 LEU 18.759 1.184 7 5 "[ *. + 1 .- **2]"
1 18 THR 11.745 1.627 16 8 "[* -* ** *+ *2]"
1 19 GLY 1.667 0.511 5 1 "[ + 1 . 2]"
1 20 THR 24.119 1.297 4 15 "[ - +.****1******** *]"
1 21 VAL 6.187 0.589 20 1 "[ . 1 . +]"
1 22 ASP 2.845 0.833 6 2 "[ .+ - . 2]"
1 23 LEU 3.714 0.878 6 2 "[ .+ - . 2]"
1 24 GLY 5.107 1.234 8 5 "[ .**+ 1 . *-2]"
1 25 SER 8.051 1.234 8 5 "[ -. *+ 1 . **2]"
1 26 CYS 3.834 0.927 4 1 "[ +. 1 . 2]"
1 27 ASN 16.420 1.004 4 9 "[ *+** -1* * .* * 2]"
1 28 ALA 7.538 0.839 11 5 "[ **- 1+ . * 2]"
1 29 GLY 1.711 0.211 5 0 "[ . 1 . 2]"
1 30 TRP 43.170 1.032 4 14 "[*-*+.******** .** 2]"
1 31 GLU 14.982 1.026 19 8 "[ *. * ** * .-* +2]"
1 32 LYS 35.082 1.039 3 16 "[* + ** -********* **]"
1 33 CYS 5.125 0.685 18 3 "[ .* - 1 . + 2]"
1 34 ALA 10.433 0.914 6 4 "[ -.+ 1 . ** 2]"
1 35 SER 16.802 1.039 3 9 "[ *+ ** *1 * *. -*]"
1 36 TYR 0.148 0.072 18 0 "[ . 1 . 2]"
1 37 TYR 35.538 2.140 8 20 [*******+-***********]
1 38 THR 57.249 1.155 4 20 [***+***-************]
1 39 ILE 12.795 1.052 8 7 "[ *-*. + 1 * . * *]"
1 40 ILE 28.811 1.155 4 20 [**-+****************]
1 41 ALA 5.987 0.290 3 0 "[ . 1 . 2]"
1 42 ASP 29.130 2.140 8 19 [*******+-**********2]
1 43 CYS 9.595 0.914 6 2 "[ .+ 1 . - 2]"
1 44 CYS 17.201 0.979 19 13 "[* *-* **** *** +*]"
1 45 ARG 22.208 1.627 16 15 "[ * *.******- **+***2]"
1 46 LYS 35.908 1.032 4 14 "[-**+.******** .** 2]"
1 47 LYS 11.437 1.026 19 8 "[ *. * ** * .-* +2]"
1 48 LYS 1.263 0.358 17 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 1 ALA HA 1 2 ALA H 0.000 . 2.690 2.375 2.191 2.712 0.022 18 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 2 ALA HA 0.000 3.990 5.450 4.604 4.410 4.789 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 21 VAL QG . . 8.290 2.065 1.698 2.454 0.082 10 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 2 ALA HA 0.000 2.770 200.000 2.774 2.347 2.986 0.423 18 0 "[ . 1 . 2]" 1
5 1 2 ALA H 1 21 VAL QG 0.000 . 8.300 4.424 3.425 4.906 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA HA 1 19 GLY H 0.000 4.000 200.000 5.046 4.235 6.102 . 0 0 "[ . 1 . 2]" 1
7 1 2 ALA HA 1 3 CYS H 0.000 . 2.580 2.341 2.194 2.583 0.003 4 0 "[ . 1 . 2]" 1
8 1 2 ALA MB 1 17 LEU QB 0.000 . 6.310 2.650 1.821 3.766 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 4 LYS HA 0.000 4.000 5.330 4.365 3.961 5.033 0.039 11 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 17 LEU HA 0.000 4.000 5.900 4.491 3.419 5.321 0.581 18 2 "[ . 1 .- + 2]" 1
11 1 3 CYS H 1 17 LEU QB . 2.750 5.880 3.819 2.345 5.009 0.405 16 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 17 LEU QD . 2.900 7.730 3.397 1.825 4.720 1.075 18 3 "[ -. 1 .* + 2]" 1
13 1 3 CYS H 1 19 GLY H 0.000 2.830 3.890 3.716 3.263 3.894 0.004 15 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 19 GLY QA 0.000 3.120 6.630 3.524 2.609 4.308 0.511 5 1 "[ + 1 . 2]" 1
15 1 3 CYS H 1 20 THR H 0.000 4.000 200.000 4.660 3.540 6.166 0.460 7 0 "[ . 1 . 2]" 1
16 1 3 CYS HB3 1 21 VAL HB 0.000 4.000 6.120 4.898 3.508 6.122 0.492 6 0 "[ . 1 . 2]" 1
17 1 3 CYS HB3 1 37 TYR QE 0.000 . 6.750 3.813 2.522 5.901 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HB2 1 37 TYR QE 0.000 . 6.750 3.018 2.162 4.422 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HB2 1 21 VAL HB 0.000 4.000 6.120 5.588 4.528 6.135 0.015 7 0 "[ . 1 . 2]" 1
20 1 3 CYS QB 1 21 VAL HB 0.000 . 5.860 4.417 3.453 5.244 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS QB 1 21 VAL QG . . 6.330 2.191 1.820 2.791 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS HA 1 4 LYS QG 0.000 . 4.020 2.188 1.910 3.306 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS H 1 5 CYS H 0.000 3.570 5.060 4.490 3.954 4.678 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS HA 1 5 CYS H 0.000 2.040 2.680 2.526 2.192 2.699 0.019 13 0 "[ . 1 . 2]" 1
25 1 4 LYS QG 1 5 CYS H 0.000 . 4.670 2.847 2.161 3.901 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS CG 1 5 CYS H 0.000 . 4.860 3.357 2.844 4.444 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS QB 1 5 CYS H 0.000 2.350 5.240 2.589 1.998 3.556 0.352 8 0 "[ . 1 . 2]" 1
28 1 4 LYS CB 1 5 CYS H 0.000 2.160 200.000 2.937 2.640 3.678 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS CD 1 5 CYS H 0.000 2.910 7.690 4.536 2.731 5.849 0.179 6 0 "[ . 1 . 2]" 1
30 1 4 LYS QD 1 5 CYS H 0.000 3.100 7.500 4.396 1.884 5.496 1.216 6 1 "[ .+ 1 . 2]" 1
31 1 4 LYS QE 1 5 CYS H . 4.000 7.670 4.350 1.961 5.871 2.039 1 3 "[+ . *1 - . 2]" 1
32 1 4 LYS H 1 17 LEU QD 0.000 2.130 7.370 3.454 2.198 4.719 . 0 0 "[ . 1 . 2]" 1
33 1 4 LYS H 1 37 TYR CG 0.000 . 9.080 7.535 6.562 8.558 . 0 0 "[ . 1 . 2]" 1
34 1 4 LYS H 1 37 TYR CZ 0.000 . 7.210 6.529 5.216 7.183 . 0 0 "[ . 1 . 2]" 1
35 1 4 LYS H 1 37 TYR QE 0.000 . 7.210 5.600 4.096 6.700 . 0 0 "[ . 1 . 2]" 1
36 1 4 LYS H 1 37 TYR QD 0.000 . 9.080 6.498 5.171 7.766 . 0 0 "[ . 1 . 2]" 1
37 1 4 LYS HA 1 15 ALA MB 0.000 2.340 6.180 4.282 3.444 4.776 . 0 0 "[ . 1 . 2]" 1
38 1 4 LYS HA 1 17 LEU H 0.000 3.870 5.200 4.268 3.760 5.114 0.110 18 0 "[ . 1 . 2]" 1
39 1 4 LYS HA 1 17 LEU QD 0.000 2.400 7.900 3.517 2.416 4.591 . 0 0 "[ . 1 . 2]" 1
40 1 4 LYS CB 1 17 LEU QD 0.000 . 8.350 3.612 2.819 4.580 . 0 0 "[ . 1 . 2]" 1
41 1 4 LYS QB 1 17 LEU QD . . 7.210 3.255 1.833 4.220 . 0 0 "[ . 1 . 2]" 1
42 1 4 LYS CG 1 16 PRO QD 0.000 . 8.720 4.904 3.252 6.167 . 0 0 "[ . 1 . 2]" 1
43 1 4 LYS CG 1 16 PRO HD2 0.000 2.910 200.000 5.090 3.296 6.526 . 0 0 "[ . 1 . 2]" 1
44 1 4 LYS CG 1 17 LEU QD 0.000 . 9.000 3.171 2.404 4.060 . 0 0 "[ . 1 . 2]" 1
45 1 4 LYS CG 1 18 THR H 0.000 2.780 7.320 4.299 2.921 5.742 . 0 0 "[ . 1 . 2]" 1
46 1 4 LYS QG 1 16 PRO HD2 0.000 3.100 9.400 4.181 2.787 6.307 0.313 1 0 "[ . 1 . 2]" 1
47 1 4 LYS QG 1 16 PRO HD3 0.000 . 9.400 5.437 4.305 7.291 . 0 0 "[ . 1 . 2]" 1
48 1 4 LYS QG 1 17 LEU QD . . 5.640 2.553 1.821 3.371 . 0 0 "[ . 1 . 2]" 1
49 1 4 LYS QG 1 18 THR H 0.000 2.970 7.130 3.408 1.945 5.470 1.025 1 4 "[+ .* * - 2]" 1
50 1 4 LYS QG 1 16 PRO QD 0.000 . 7.580 4.044 2.754 5.950 . 0 0 "[ . 1 . 2]" 1
51 1 4 LYS QE 1 17 LEU QD . 2.900 200.000 3.589 1.716 5.484 1.184 7 2 "[ . + 1 . -2]" 1
52 1 5 CYS H 1 5 CYS QB 0.000 2.680 3.520 2.392 2.086 2.769 0.594 14 6 "[ * * - 1* +. * 2]" 1
53 1 5 CYS H 1 5 CYS HB3 0.000 2.230 200.000 3.407 2.417 3.887 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS H 1 5 CYS HB2 0.000 2.230 200.000 2.510 2.105 3.276 0.125 14 0 "[ . 1 . 2]" 1
55 1 5 CYS HA 1 5 CYS QB 0.000 2.300 200.000 2.470 2.278 2.547 0.022 10 0 "[ . 1 . 2]" 1
56 1 5 CYS H 1 6 ASP H 0.000 4.000 5.710 4.538 4.413 4.695 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS H 1 8 GLU H 0.000 4.000 5.990 3.921 3.395 4.873 0.605 9 4 "[ . -+1 * .* 2]" 1
58 1 5 CYS H 1 8 GLU QB 0.000 2.850 7.250 3.314 2.271 4.656 0.579 16 1 "[ . 1 .+ 2]" 1
59 1 5 CYS H 1 15 ALA MB 0.000 2.790 6.920 4.698 3.391 5.638 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS H 1 17 LEU H 0.000 4.000 6.580 5.734 5.061 6.395 . 0 0 "[ . 1 . 2]" 1
61 1 5 CYS H 1 17 LEU HA 0.000 3.510 5.200 4.688 3.532 5.199 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS H 1 17 LEU QB 0.000 3.120 7.680 6.423 5.291 6.827 . 0 0 "[ . 1 . 2]" 1
63 1 5 CYS H 1 17 LEU QD 0.000 . 9.220 5.193 4.274 6.104 . 0 0 "[ . 1 . 2]" 1
64 1 5 CYS H 1 18 THR H 0.000 3.530 5.180 4.003 3.070 4.970 0.460 11 0 "[ . 1 . 2]" 1
65 1 5 CYS H 1 18 THR MG 0.000 2.900 7.500 4.625 2.370 5.806 0.530 5 1 "[ + 1 . 2]" 1
66 1 5 CYS H 1 19 GLY H 0.000 3.570 5.160 4.309 3.225 5.161 0.345 14 0 "[ . 1 . 2]" 1
67 1 5 CYS HA 1 6 ASP H 0.000 2.430 3.190 2.451 2.267 2.666 0.163 5 0 "[ . 1 . 2]" 1
68 1 5 CYS HA 1 34 ALA MB 0.000 2.310 5.730 3.767 2.353 4.524 . 0 0 "[ . 1 . 2]" 1
69 1 5 CYS HB3 1 8 GLU HG3 0.000 . 7.980 4.091 2.029 6.049 . 0 0 "[ . 1 . 2]" 1
70 1 5 CYS HB3 1 8 GLU HG2 0.000 . 7.980 3.649 1.966 6.379 . 0 0 "[ . 1 . 2]" 1
71 1 5 CYS HB2 1 8 GLU HG3 0.000 . 7.980 3.264 1.897 5.697 . 0 0 "[ . 1 . 2]" 1
72 1 5 CYS HB2 1 8 GLU HG2 0.000 . 7.980 3.044 1.875 5.089 . 0 0 "[ . 1 . 2]" 1
73 1 5 CYS QB 1 7 ASP H . 2.180 4.630 2.389 1.996 3.167 0.184 20 0 "[ . 1 . 2]" 1
74 1 5 CYS QB 1 8 GLU HA 0.000 3.120 7.620 3.979 2.698 6.183 0.422 16 0 "[ . 1 . 2]" 1
75 1 5 CYS QB 1 8 GLU QG . 2.620 6.420 2.412 1.727 3.946 0.893 5 11 "[*** + *1***-* *2]" 1
76 1 6 ASP H 1 6 ASP HA 0.000 2.620 200.000 2.862 2.765 2.947 . 0 0 "[ . 1 . 2]" 1
77 1 6 ASP H 1 7 ASP H 0.000 2.480 3.280 2.675 2.356 2.901 0.124 3 0 "[ . 1 . 2]" 1
78 1 6 ASP QB 1 7 ASP H 0.000 2.370 200.000 3.174 2.725 3.721 . 0 0 "[ . 1 . 2]" 1
79 1 6 ASP H 1 8 GLU H 0.000 4.000 6.420 4.747 4.030 5.877 . 0 0 "[ . 1 . 2]" 1
80 1 6 ASP H 1 33 CYS HA 0.000 3.880 5.520 4.462 3.195 5.529 0.685 18 1 "[ . 1 . + 2]" 1
81 1 6 ASP H 1 35 SER H 0.000 4.000 7.360 6.193 4.865 7.238 . 0 0 "[ . 1 . 2]" 1
82 1 6 ASP HB3 1 35 SER H 0.000 4.000 6.220 5.520 4.247 6.220 0.000 8 0 "[ . 1 . 2]" 1
83 1 6 ASP HB2 1 35 SER H 0.000 4.000 6.220 4.848 3.400 6.002 0.600 2 1 "[ + . 1 . 2]" 1
84 1 6 ASP QB 1 35 SER H 0.000 . 6.060 4.478 3.331 5.329 . 0 0 "[ . 1 . 2]" 1
85 1 7 ASP H 1 8 GLU H 0.000 2.620 3.400 2.720 2.062 3.413 0.558 13 2 "[ . 1 -+ . 2]" 1
86 1 7 ASP QB 1 8 GLU H 0.000 3.120 200.000 3.716 2.709 4.057 0.411 4 0 "[ . 1 . 2]" 1
87 1 7 ASP H 1 8 GLU HA 0.000 4.000 5.890 4.541 4.130 5.431 . 0 0 "[ . 1 . 2]" 1
88 1 7 ASP H 1 9 GLY H 0.000 4.000 6.470 4.882 3.829 6.149 0.171 6 0 "[ . 1 . 2]" 1
89 1 7 ASP H 1 33 CYS HA 0.000 4.000 5.760 5.711 5.269 5.773 0.013 18 0 "[ . 1 . 2]" 1
90 1 8 GLU H 1 8 GLU HA 0.000 2.620 200.000 2.908 2.765 2.993 . 0 0 "[ . 1 . 2]" 1
91 1 8 GLU H 1 9 GLY H 0.000 2.370 3.120 2.701 2.087 3.122 0.283 6 0 "[ . 1 . 2]" 1
92 1 8 GLU H 1 15 ALA MB 0.000 2.900 7.860 5.289 3.779 6.134 . 0 0 "[ . 1 . 2]" 1
93 1 8 GLU HA 1 9 GLY H 0.000 2.710 3.560 3.345 2.876 3.580 0.020 8 0 "[ . 1 . 2]" 1
94 1 8 GLU QB 1 9 GLY H 0.000 2.520 200.000 3.047 1.858 3.893 0.662 9 2 "[ . +1 . -2]" 1
95 1 8 GLU HB3 1 16 PRO HD2 0.000 . 6.210 3.680 2.764 4.603 . 0 0 "[ . 1 . 2]" 1
96 1 8 GLU HB3 1 16 PRO HD3 0.000 . 6.210 4.721 3.935 6.212 0.002 16 0 "[ . 1 . 2]" 1
97 1 8 GLU HB2 1 16 PRO HD2 0.000 . 6.210 4.405 3.027 5.060 . 0 0 "[ . 1 . 2]" 1
98 1 8 GLU HB2 1 16 PRO HD3 0.000 . 6.210 5.547 4.135 6.206 . 0 0 "[ . 1 . 2]" 1
99 1 8 GLU QB 1 16 PRO QD 0.000 2.050 4.660 3.255 2.520 3.819 . 0 0 "[ . 1 . 2]" 1
100 1 8 GLU QG 1 9 GLY H 0.000 2.860 6.820 3.921 1.868 4.786 0.992 17 2 "[ . 1 .-+ 2]" 1
101 1 8 GLU QG 1 16 PRO QD 0.000 2.130 7.150 4.226 3.617 5.235 . 0 0 "[ . 1 . 2]" 1
102 1 9 GLY H 1 9 GLY HA3 0.000 2.390 200.000 2.859 2.358 2.993 0.032 14 0 "[ . 1 . 2]" 1
103 1 9 GLY H 1 9 GLY HA2 0.000 2.390 200.000 2.653 2.346 2.916 0.044 4 0 "[ . 1 . 2]" 1
104 1 9 GLY H 1 10 PRO HD2 0.000 3.590 6.020 4.664 2.599 4.980 0.991 10 2 "[ . + -. 2]" 1
105 1 9 GLY H 1 10 PRO HD3 0.000 3.590 6.020 4.445 3.293 4.809 0.297 14 0 "[ . 1 . 2]" 1
106 1 9 GLY H 1 10 PRO QD 0.000 3.700 5.800 4.017 2.529 4.306 1.171 10 2 "[ . + -. 2]" 1
107 1 9 GLY H 1 15 ALA MB 0.000 2.900 7.970 5.209 3.505 6.493 . 0 0 "[ . 1 . 2]" 1
108 1 10 PRO QB 1 11 ASP H 0.000 3.120 200.000 3.285 1.867 4.006 1.253 1 4 "[+- . *1* . 2]" 1
109 1 10 PRO HD2 1 11 ASP H 0.000 2.830 5.090 3.370 2.235 4.546 0.595 16 4 "[ - . 1 * .+ * 2]" 1
110 1 10 PRO HD2 1 11 ASP HB3 0.000 2.250 8.860 5.905 4.657 7.186 . 0 0 "[ . 1 . 2]" 1
111 1 10 PRO HD2 1 11 ASP HB2 0.000 2.250 8.860 5.182 3.545 7.333 . 0 0 "[ . 1 . 2]" 1
112 1 10 PRO HD3 1 11 ASP H 0.000 2.830 5.090 4.319 3.632 5.064 . 0 0 "[ . 1 . 2]" 1
113 1 10 PRO HD3 1 11 ASP HB3 0.000 2.250 8.860 7.298 6.148 8.237 . 0 0 "[ . 1 . 2]" 1
114 1 10 PRO HD3 1 11 ASP HB2 0.000 2.250 8.860 6.455 5.276 8.338 . 0 0 "[ . 1 . 2]" 1
115 1 10 PRO QD 1 11 ASP H 0.000 3.000 4.730 3.225 2.216 4.238 0.784 16 6 "[ * . 1 * .+ **-]" 1
116 1 10 PRO QD 1 11 ASP QB 0.000 3.000 7.720 4.562 3.436 5.781 . 0 0 "[ . 1 . 2]" 1
117 1 11 ASP HB3 1 14 THR H 0.000 3.040 200.000 3.807 2.231 5.508 0.809 19 1 "[ . 1 . +2]" 1
118 1 11 ASP HB2 1 14 THR H 0.000 3.040 200.000 4.292 2.890 5.508 0.150 13 0 "[ . 1 . 2]" 1
119 1 11 ASP QB 1 14 THR H 0.000 3.440 5.020 3.404 2.171 4.444 1.269 19 6 "[- . 1 ***. +*]" 1
120 1 11 ASP QB 1 12 ILE H 0.000 3.120 200.000 2.645 1.823 3.918 1.297 18 12 "[*** .*-* 1* * .**+ *]" 1
121 1 12 ILE HA 1 12 ILE HB 0.000 . 2.630 2.597 2.369 2.977 0.347 10 0 "[ . 1 . 2]" 1
122 1 12 ILE MG 1 13 ARG CD 0.000 . 9.060 4.442 2.643 7.140 . 0 0 "[ . 1 . 2]" 1
123 1 12 ILE MG 1 13 ARG QD 0.000 . 8.870 4.015 1.831 6.534 0.169 16 0 "[ . 1 . 2]" 1
124 1 13 ARG H 1 13 ARG HA 0.000 2.320 200.000 2.931 2.605 2.956 . 0 0 "[ . 1 . 2]" 1
125 1 13 ARG CD 1 13 ARG H 0.000 2.910 7.460 4.124 2.999 5.020 . 0 0 "[ . 1 . 2]" 1
126 1 13 ARG CD 1 13 ARG HA 0.000 2.840 200.000 3.801 2.504 4.582 0.336 10 0 "[ . 1 . 2]" 1
127 1 13 ARG H 1 13 ARG QD 0.000 3.100 7.270 3.778 2.346 4.840 0.754 15 2 "[ . 1 + -2]" 1
128 1 13 ARG H 1 13 ARG HE 0.000 4.000 6.030 5.067 4.047 5.932 . 0 0 "[ . 1 . 2]" 1
129 1 13 ARG H 1 14 THR H 0.000 2.210 3.070 2.639 2.255 3.700 0.630 18 1 "[ . 1 . + 2]" 1
130 1 13 ARG H 1 14 THR MG 0.000 2.900 7.880 4.688 3.408 6.000 . 0 0 "[ . 1 . 2]" 1
131 1 13 ARG HA 1 13 ARG QD 0.000 3.030 6.310 3.583 1.867 4.390 1.163 10 2 "[ - . + . 2]" 1
132 1 13 ARG HA 1 14 THR H 0.000 2.820 200.000 3.417 2.247 3.589 0.573 18 1 "[ . 1 . + 2]" 1
133 1 13 ARG QB 1 14 THR H 0.000 . 4.050 2.728 1.850 3.768 0.070 15 0 "[ . 1 . 2]" 1
134 1 13 ARG CG 1 14 THR H 0.000 . 6.420 4.182 2.960 4.819 . 0 0 "[ . 1 . 2]" 1
135 1 13 ARG QG 1 14 THR H 0.000 2.510 6.230 3.879 1.990 4.412 0.520 13 1 "[ . 1 + . 2]" 1
136 1 13 ARG CD 1 14 THR MG 0.000 . 9.860 5.592 3.830 7.643 . 0 0 "[ . 1 . 2]" 1
137 1 13 ARG QD 1 14 THR MG 0.000 . 9.670 5.011 2.933 6.916 . 0 0 "[ . 1 . 2]" 1
138 1 15 ALA H 1 17 LEU QD 0.000 . 9.900 4.356 3.610 5.185 . 0 0 "[ . 1 . 2]" 1
139 1 15 ALA H 1 16 PRO HA 0.000 4.000 200.000 4.980 4.287 5.637 . 0 0 "[ . 1 . 2]" 1
140 1 15 ALA MB 1 16 PRO QD 0.000 2.190 200.000 2.489 1.834 3.326 0.356 18 0 "[ . 1 . 2]" 1
141 1 16 PRO HA 1 17 LEU QD 0.000 . 8.990 3.590 2.942 4.701 . 0 0 "[ . 1 . 2]" 1
142 1 16 PRO HB3 1 17 LEU H 0.000 3.180 4.650 4.601 4.551 4.626 . 0 0 "[ . 1 . 2]" 1
143 1 16 PRO HB2 1 17 LEU H 0.000 3.180 4.650 4.128 4.045 4.169 . 0 0 "[ . 1 . 2]" 1
144 1 16 PRO QB 1 17 LEU H 0.000 3.270 4.330 3.849 3.783 3.881 . 0 0 "[ . 1 . 2]" 1
145 1 16 PRO QB 1 18 THR MG . . 6.800 3.125 2.353 4.715 . 0 0 "[ . 1 . 2]" 1
146 1 16 PRO QG 1 17 LEU H . . 5.180 3.851 3.680 3.942 . 0 0 "[ . 1 . 2]" 1
147 1 16 PRO HD2 1 17 LEU H 0.000 2.870 5.140 3.021 2.857 3.136 0.013 7 0 "[ . 1 . 2]" 1
148 1 16 PRO HD3 1 17 LEU H 0.000 2.870 5.140 4.039 3.934 4.114 . 0 0 "[ . 1 . 2]" 1
149 1 16 PRO QD 1 17 LEU H 0.000 3.260 4.490 2.941 2.793 3.044 0.467 7 0 "[ . 1 . 2]" 1
150 1 16 PRO QD 1 17 LEU QD 0.000 . 10.070 4.243 3.908 4.598 . 0 0 "[ . 1 . 2]" 1
151 1 16 PRO QD 1 18 THR MG . 2.020 6.980 3.118 2.229 3.797 . 0 0 "[ . 1 . 2]" 1
152 1 17 LEU H 1 17 LEU HA 0.000 . 2.670 2.337 2.323 2.341 . 0 0 "[ . 1 . 2]" 1
153 1 17 LEU H 1 17 LEU QB 0.000 2.390 200.000 3.095 2.983 3.266 . 0 0 "[ . 1 . 2]" 1
154 1 17 LEU H 1 18 THR H 0.000 3.010 4.070 3.159 2.834 3.279 0.176 18 0 "[ . 1 . 2]" 1
155 1 17 LEU HA 1 18 THR H 0.000 . 2.960 2.545 2.424 2.757 . 0 0 "[ . 1 . 2]" 1
156 1 17 LEU HA 1 19 GLY H 0.000 3.000 4.040 3.030 2.962 3.102 0.038 18 0 "[ . 1 . 2]" 1
157 1 17 LEU HB3 1 18 THR H 0.000 3.260 5.350 4.296 4.218 4.404 . 0 0 "[ . 1 . 2]" 1
158 1 17 LEU HB2 1 18 THR H 0.000 3.260 5.350 4.534 4.332 4.619 . 0 0 "[ . 1 . 2]" 1
159 1 17 LEU QB 1 18 THR H 0.000 3.220 4.920 3.921 3.891 3.937 . 0 0 "[ . 1 . 2]" 1
160 1 17 LEU QD 1 18 THR H 0.000 2.900 8.740 3.986 3.520 4.284 . 0 0 "[ . 1 . 2]" 1
161 1 18 THR H 1 19 GLY H 0.000 2.540 3.430 2.647 2.461 2.806 0.079 3 0 "[ . 1 . 2]" 1
162 1 18 THR HA 1 19 GLY H 0.000 2.890 200.000 3.190 3.049 3.448 . 0 0 "[ . 1 . 2]" 1
163 1 18 THR HB 1 45 ARG QD . 2.500 5.880 3.711 1.946 5.049 0.554 10 1 "[ . + . 2]" 1
164 1 18 THR HB 1 45 ARG HE 0.000 3.970 6.310 4.868 2.343 6.287 1.627 16 2 "[ . 1- .+ 2]" 1
165 1 18 THR MG 1 19 GLY H 0.000 2.900 6.940 3.957 3.014 4.380 . 0 0 "[ . 1 . 2]" 1
166 1 18 THR MG 1 45 ARG QD 0.000 . 8.360 4.214 3.041 5.674 . 0 0 "[ . 1 . 2]" 1
167 1 18 THR MG 1 45 ARG HD3 0.000 2.900 200.000 4.461 3.093 5.953 . 0 0 "[ . 1 . 2]" 1
168 1 18 THR MG 1 45 ARG HD2 0.000 2.900 200.000 5.431 3.574 7.150 . 0 0 "[ . 1 . 2]" 1
169 1 18 THR MG 1 45 ARG HE 0.000 2.900 200.000 5.018 1.736 7.016 1.164 19 1 "[ . 1 . +2]" 1
170 1 19 GLY H 1 20 THR H 0.000 4.000 5.700 4.531 4.428 4.630 . 0 0 "[ . 1 . 2]" 1
171 1 19 GLY HA3 1 45 ARG QG 0.000 . 7.330 4.447 3.132 5.339 . 0 0 "[ . 1 . 2]" 1
172 1 19 GLY HA2 1 45 ARG QG 0.000 . 7.330 3.165 1.869 3.971 . 0 0 "[ . 1 . 2]" 1
173 1 19 GLY QA 1 45 ARG CG 0.000 . 6.650 3.755 2.517 4.459 . 0 0 "[ . 1 . 2]" 1
174 1 20 THR H 1 20 THR MG 0.000 2.900 200.000 3.951 3.856 4.022 . 0 0 "[ . 1 . 2]" 1
175 1 20 THR H 1 21 VAL H 0.000 4.000 200.000 4.242 3.632 4.448 0.368 7 0 "[ . 1 . 2]" 1
176 1 20 THR H 1 30 TRP HE3 0.000 4.000 6.560 4.535 3.602 5.029 0.398 4 0 "[ . 1 . 2]" 1
177 1 20 THR H 1 30 TRP HZ3 0.000 3.040 5.120 3.712 2.496 4.449 0.544 4 1 "[ +. 1 . 2]" 1
178 1 20 THR H 1 44 CYS H 0.000 2.740 3.580 3.235 2.018 3.592 0.722 13 1 "[ . 1 + . 2]" 1
179 1 20 THR H 1 44 CYS HA 0.000 4.000 5.870 4.643 4.145 4.984 . 0 0 "[ . 1 . 2]" 1
180 1 20 THR H 1 45 ARG HA 0.000 4.000 200.000 3.316 2.703 4.105 1.297 4 12 "[ * +.* **1*- ***** 2]" 1
181 1 20 THR H 1 45 ARG CG 0.000 2.520 6.400 5.446 4.814 6.402 0.002 13 0 "[ . 1 . 2]" 1
182 1 20 THR H 1 45 ARG QG 0.000 2.710 6.210 4.682 3.952 5.569 . 0 0 "[ . 1 . 2]" 1
183 1 20 THR HB 1 21 VAL H 0.000 4.000 200.000 3.980 3.411 4.535 0.589 20 1 "[ . 1 . +]" 1
184 1 20 THR HB 1 30 TRP HE3 0.000 3.420 5.250 3.582 2.914 4.301 0.506 2 1 "[ + . 1 . 2]" 1
185 1 20 THR HB 1 30 TRP HZ3 0.000 . 2.660 2.252 1.876 2.664 0.004 18 0 "[ . 1 . 2]" 1
186 1 20 THR HB 1 30 TRP HZ2 0.000 4.000 6.390 5.006 4.114 5.759 . 0 0 "[ . 1 . 2]" 1
187 1 20 THR HB 1 45 ARG HA 0.000 3.940 4.970 4.279 3.388 4.969 0.552 2 2 "[ + . - 1 . 2]" 1
188 1 20 THR MG 1 21 VAL H 0.000 . 5.400 2.643 1.973 3.452 . 0 0 "[ . 1 . 2]" 1
189 1 20 THR MG 1 22 ASP H 0.000 2.900 8.840 4.765 3.694 5.537 . 0 0 "[ . 1 . 2]" 1
190 1 20 THR MG 1 30 TRP HZ2 0.000 2.900 8.250 4.073 3.407 4.676 . 0 0 "[ . 1 . 2]" 1
191 1 21 VAL H 1 21 VAL HA 0.000 2.560 200.000 2.933 2.782 2.993 . 0 0 "[ . 1 . 2]" 1
192 1 21 VAL H 1 21 VAL HB 0.000 . 2.650 2.478 2.358 2.662 0.012 6 0 "[ . 1 . 2]" 1
193 1 21 VAL H 1 22 ASP H 0.000 4.000 5.390 4.491 4.240 4.651 . 0 0 "[ . 1 . 2]" 1
194 1 21 VAL H 1 37 TYR QE 0.000 . 9.280 5.475 4.805 7.194 . 0 0 "[ . 1 . 2]" 1
195 1 21 VAL H 1 37 TYR CZ 0.000 . 9.280 6.535 5.945 7.948 . 0 0 "[ . 1 . 2]" 1
196 1 21 VAL HA 1 22 ASP H 0.000 . 2.490 2.220 2.187 2.304 . 0 0 "[ . 1 . 2]" 1
197 1 21 VAL HA 1 37 TYR CG 0.000 . 8.690 5.511 4.971 6.119 . 0 0 "[ . 1 . 2]" 1
198 1 21 VAL HA 1 37 TYR QD 0.000 . 8.690 4.270 3.427 5.615 . 0 0 "[ . 1 . 2]" 1
199 1 21 VAL HA 1 37 TYR QE 0.000 . 7.930 4.742 3.821 6.780 . 0 0 "[ . 1 . 2]" 1
200 1 21 VAL HA 1 37 TYR CZ 0.000 . 7.930 5.972 5.455 7.554 . 0 0 "[ . 1 . 2]" 1
201 1 21 VAL HA 1 44 CYS H 0.000 3.030 4.180 3.356 2.878 3.872 0.152 8 0 "[ . 1 . 2]" 1
202 1 21 VAL HB 1 37 TYR QE 0.000 . 7.640 4.020 3.089 5.502 . 0 0 "[ . 1 . 2]" 1
203 1 21 VAL HB 1 37 TYR CZ 0.000 . 7.640 5.534 4.743 6.498 . 0 0 "[ . 1 . 2]" 1
204 1 21 VAL MG1 1 22 ASP H 0.000 . 6.600 2.549 2.091 3.048 . 0 0 "[ . 1 . 2]" 1
205 1 21 VAL MG1 1 37 TYR QD 0.000 . 8.790 2.701 1.815 3.530 . 0 0 "[ . 1 . 2]" 1
206 1 21 VAL MG1 1 37 TYR QE 0.000 . 7.360 2.566 1.839 3.993 . 0 0 "[ . 1 . 2]" 1
207 1 21 VAL MG2 1 22 ASP H 0.000 . 6.600 3.998 3.758 4.147 . 0 0 "[ . 1 . 2]" 1
208 1 21 VAL MG2 1 37 TYR QD 0.000 . 8.790 2.552 1.884 2.956 . 0 0 "[ . 1 . 2]" 1
209 1 21 VAL MG2 1 37 TYR QE 0.000 . 7.360 2.036 1.724 3.610 0.056 13 0 "[ . 1 . 2]" 1
210 1 21 VAL QG 1 22 ASP H 0.000 . 5.610 2.516 2.082 2.968 . 0 0 "[ . 1 . 2]" 1
211 1 21 VAL QG 1 23 LEU H 0.000 . 9.110 3.509 2.618 4.478 . 0 0 "[ . 1 . 2]" 1
212 1 21 VAL QG 1 37 TYR QD 0.000 . 8.380 2.279 1.768 2.698 0.012 15 0 "[ . 1 . 2]" 1
213 1 21 VAL QG 1 37 TYR QE 0.000 . 6.880 1.904 1.623 3.357 0.157 6 0 "[ . 1 . 2]" 1
214 1 21 VAL QG 1 41 ALA MB . . 7.340 1.802 1.551 2.169 0.229 15 0 "[ . 1 . 2]" 1
215 1 21 VAL QG 1 43 CYS QB 0.000 . 9.810 3.729 2.968 4.903 . 0 0 "[ . 1 . 2]" 1
216 1 22 ASP H 1 23 LEU H 0.000 4.000 200.000 4.018 3.167 4.573 0.833 6 2 "[ .+ - . 2]" 1
217 1 22 ASP H 1 37 TYR QE 0.000 . 8.870 6.145 5.451 7.613 . 0 0 "[ . 1 . 2]" 1
218 1 22 ASP H 1 37 TYR CZ 0.000 . 8.870 7.699 7.192 8.770 . 0 0 "[ . 1 . 2]" 1
219 1 22 ASP H 1 41 ALA MB 0.000 2.420 6.450 3.943 2.673 4.693 . 0 0 "[ . 1 . 2]" 1
220 1 22 ASP H 1 42 ASP QB 0.000 3.120 6.750 4.222 3.364 6.046 . 0 0 "[ . 1 . 2]" 1
221 1 22 ASP QB 1 25 SER H 0.000 2.630 5.710 3.521 2.565 4.749 0.065 13 0 "[ . 1 . 2]" 1
222 1 22 ASP QB 1 41 ALA MB 0.000 2.020 9.170 5.258 4.084 5.842 . 0 0 "[ . 1 . 2]" 1
223 1 23 LEU H 1 23 LEU HA 0.000 2.340 200.000 2.810 2.763 2.985 . 0 0 "[ . 1 . 2]" 1
224 1 23 LEU H 1 24 GLY H 0.000 4.000 5.630 4.366 3.122 4.657 0.878 6 1 "[ .+ 1 . 2]" 1
225 1 23 LEU H 1 41 ALA MB 0.000 2.900 7.280 4.610 3.927 5.319 . 0 0 "[ . 1 . 2]" 1
226 1 23 LEU HA 1 24 GLY H 0.000 . 2.440 2.230 2.190 2.327 . 0 0 "[ . 1 . 2]" 1
227 1 23 LEU HA 1 24 GLY QA 0.000 2.800 5.910 3.975 3.958 4.026 . 0 0 "[ . 1 . 2]" 1
228 1 23 LEU HA 1 41 ALA MB 0.000 . 4.960 3.478 3.133 3.930 . 0 0 "[ . 1 . 2]" 1
229 1 23 LEU QD 1 37 TYR QE 0.000 . 11.530 5.160 4.648 6.154 . 0 0 "[ . 1 . 2]" 1
230 1 23 LEU QD 1 37 TYR CZ 0.000 . 11.530 6.776 6.343 7.703 . 0 0 "[ . 1 . 2]" 1
231 1 24 GLY H 1 25 SER H 0.000 3.120 4.170 3.235 1.886 4.021 1.234 8 4 "[ . *+ 1 . *-2]" 1
232 1 24 GLY HA3 1 25 SER H 0.000 2.290 200.000 2.676 2.273 3.570 0.017 14 0 "[ . 1 . 2]" 1
233 1 24 GLY HA2 1 25 SER H 0.000 2.290 200.000 3.421 2.782 3.590 . 0 0 "[ . 1 . 2]" 1
234 1 25 SER H 1 26 CYS H 0.000 3.760 4.840 4.272 3.832 4.570 . 0 0 "[ . 1 . 2]" 1
235 1 25 SER HB3 1 26 CYS H 0.000 2.740 5.150 3.596 2.056 4.514 0.684 4 1 "[ +. 1 . 2]" 1
236 1 25 SER HB2 1 26 CYS H 0.000 2.740 5.150 3.675 2.626 4.387 0.114 5 0 "[ . 1 . 2]" 1
237 1 25 SER QB 1 26 CYS H 0.000 2.970 4.390 3.104 2.043 3.962 0.927 4 1 "[ +. 1 . 2]" 1
238 1 26 CYS QB 1 30 TRP QB 0.000 . 5.300 3.028 1.742 4.073 . 0 0 "[ . 1 . 2]" 1
239 1 26 CYS QB 1 31 GLU H 0.000 3.120 7.870 5.354 3.229 6.686 . 0 0 "[ . 1 . 2]" 1
240 1 26 CYS QB 1 45 ARG H 0.000 3.120 7.350 5.719 4.225 6.465 . 0 0 "[ . 1 . 2]" 1
241 1 27 ASN H 1 27 ASN HA 0.000 2.760 200.000 2.961 2.762 2.994 . 0 0 "[ . 1 . 2]" 1
242 1 27 ASN H 1 27 ASN QB 0.000 . 3.510 2.460 2.106 2.803 . 0 0 "[ . 1 . 2]" 1
243 1 27 ASN H 1 27 ASN HD21 0.000 3.960 6.680 4.718 3.755 5.667 0.205 18 0 "[ . 1 . 2]" 1
244 1 27 ASN H 1 27 ASN HD22 0.000 3.960 6.680 5.491 3.720 6.291 0.240 6 0 "[ . 1 . 2]" 1
245 1 27 ASN H 1 28 ALA H 0.000 4.000 5.640 4.498 4.364 4.703 . 0 0 "[ . 1 . 2]" 1
246 1 27 ASN H 1 30 TRP H 0.000 4.000 6.430 4.644 3.950 6.031 0.050 8 0 "[ . 1 . 2]" 1
247 1 27 ASN H 1 30 TRP QB 0.000 2.350 5.450 2.836 1.977 4.699 0.373 4 0 "[ . 1 . 2]" 1
248 1 27 ASN H 1 30 TRP HD1 0.000 4.000 200.000 3.741 2.996 4.636 1.004 4 5 "[ +. -1* * .* 2]" 1
249 1 27 ASN HB3 1 30 TRP HD1 0.000 2.840 200.000 3.529 2.531 5.258 0.309 18 0 "[ . 1 . 2]" 1
250 1 27 ASN HB2 1 30 TRP HD1 0.000 2.840 200.000 3.657 2.624 4.991 0.216 4 0 "[ . 1 . 2]" 1
251 1 27 ASN HA 1 28 ALA H 0.000 . 2.840 2.552 2.357 2.771 . 0 0 "[ . 1 . 2]" 1
252 1 27 ASN HB3 1 28 ALA H 0.000 2.160 4.560 2.531 1.893 3.604 0.267 11 0 "[ . 1 . 2]" 1
253 1 27 ASN HB3 1 30 TRP HE1 0.000 3.260 5.320 4.595 3.625 5.338 0.018 6 0 "[ . 1 . 2]" 1
254 1 27 ASN HB2 1 28 ALA H 0.000 2.160 4.560 3.713 2.760 4.144 . 0 0 "[ . 1 . 2]" 1
255 1 27 ASN HB2 1 30 TRP HE1 0.000 3.260 5.320 4.475 3.553 5.320 . 0 0 "[ . 1 . 2]" 1
256 1 27 ASN QB 1 28 ALA H 0.000 2.720 3.740 2.448 1.881 3.046 0.839 11 5 "[ **- 1+ . * 2]" 1
257 1 27 ASN QB 1 30 TRP H 0.000 3.120 6.680 4.719 3.874 5.311 . 0 0 "[ . 1 . 2]" 1
258 1 27 ASN QB 1 30 TRP HD1 . 2.260 5.080 3.073 2.455 3.860 . 0 0 "[ . 1 . 2]" 1
259 1 27 ASN QB 1 30 TRP HE1 0.000 3.400 4.790 3.945 3.414 4.319 . 0 0 "[ . 1 . 2]" 1
260 1 27 ASN QD 1 30 TRP HD1 0.000 3.130 7.180 5.351 2.419 6.128 0.711 6 1 "[ .+ 1 . 2]" 1
261 1 28 ALA H 1 28 ALA HA 0.000 2.610 200.000 2.853 2.792 2.948 . 0 0 "[ . 1 . 2]" 1
262 1 28 ALA H 1 29 GLY H 0.000 4.000 5.710 4.627 4.341 4.698 . 0 0 "[ . 1 . 2]" 1
263 1 28 ALA H 1 30 TRP HD1 0.000 3.950 5.530 4.527 3.578 5.090 0.372 18 0 "[ . 1 . 2]" 1
264 1 28 ALA HA 1 29 GLY H 0.000 . 2.620 2.299 2.190 2.448 . 0 0 "[ . 1 . 2]" 1
265 1 28 ALA HA 1 30 TRP H 0.000 2.890 3.980 3.263 3.054 3.760 . 0 0 "[ . 1 . 2]" 1
266 1 28 ALA HA 1 30 TRP HD1 0.000 4.000 5.910 4.645 4.082 5.161 . 0 0 "[ . 1 . 2]" 1
267 1 28 ALA MB 1 29 GLY QA 0.000 . 7.460 3.612 3.467 3.800 . 0 0 "[ . 1 . 2]" 1
268 1 28 ALA MB 1 30 TRP HD1 0.000 2.900 7.000 4.716 4.098 5.390 . 0 0 "[ . 1 . 2]" 1
269 1 29 GLY H 1 29 GLY HA3 0.000 2.330 200.000 2.953 2.913 2.993 . 0 0 "[ . 1 . 2]" 1
270 1 29 GLY H 1 29 GLY HA2 0.000 2.330 200.000 2.417 2.361 2.636 . 0 0 "[ . 1 . 2]" 1
271 1 29 GLY H 1 29 GLY QA 0.000 2.350 200.000 2.312 2.265 2.468 0.085 1 0 "[ . 1 . 2]" 1
272 1 29 GLY H 1 30 TRP H 0.000 2.360 3.000 2.433 2.149 2.619 0.211 5 0 "[ . 1 . 2]" 1
273 1 29 GLY H 1 30 TRP QB 0.000 3.120 8.000 4.661 4.296 4.880 . 0 0 "[ . 1 . 2]" 1
274 1 29 GLY H 1 30 TRP HD1 0.000 4.000 5.700 4.421 3.847 4.636 0.153 5 0 "[ . 1 . 2]" 1
275 1 29 GLY H 1 30 TRP HE1 0.000 4.000 200.000 6.633 6.251 6.995 . 0 0 "[ . 1 . 2]" 1
276 1 29 GLY HA3 1 47 LYS QD 0.000 . 7.460 4.270 3.264 5.978 . 0 0 "[ . 1 . 2]" 1
277 1 29 GLY HA2 1 47 LYS QD 0.000 . 7.460 3.169 2.595 4.703 . 0 0 "[ . 1 . 2]" 1
278 1 29 GLY QA 1 47 LYS CD 0.000 . 6.780 3.826 3.122 5.382 . 0 0 "[ . 1 . 2]" 1
279 1 30 TRP H 1 30 TRP HD1 0.000 2.470 3.200 2.853 2.169 3.205 0.301 5 0 "[ . 1 . 2]" 1
280 1 30 TRP H 1 30 TRP HE1 0.000 4.000 6.240 5.255 4.717 5.579 . 0 0 "[ . 1 . 2]" 1
281 1 30 TRP H 1 31 GLU H 0.000 4.000 5.730 4.490 4.187 4.596 . 0 0 "[ . 1 . 2]" 1
282 1 30 TRP HB3 1 31 GLU H 0.000 2.200 4.390 2.717 2.334 3.570 . 0 0 "[ . 1 . 2]" 1
283 1 30 TRP HB2 1 31 GLU H 0.000 2.200 4.390 3.883 3.466 4.390 . 0 0 "[ . 1 . 2]" 1
284 1 30 TRP QB 1 31 GLU H 0.000 2.380 3.990 2.662 2.303 3.422 0.077 8 0 "[ . 1 . 2]" 1
285 1 30 TRP QB 1 44 CYS HA 0.000 3.120 7.140 4.281 3.589 4.975 . 0 0 "[ . 1 . 2]" 1
286 1 30 TRP QB 1 45 ARG H 0.000 2.880 6.650 3.725 2.984 4.015 . 0 0 "[ . 1 . 2]" 1
287 1 30 TRP QB 1 46 LYS HA 0.000 2.640 6.250 3.512 3.032 3.839 . 0 0 "[ . 1 . 2]" 1
288 1 30 TRP HD1 1 31 GLU H 0.000 4.000 6.940 5.709 5.402 6.049 . 0 0 "[ . 1 . 2]" 1
289 1 30 TRP HE3 1 31 GLU H 0.000 3.580 5.340 3.640 3.124 4.223 0.456 16 0 "[ . 1 . 2]" 1
290 1 30 TRP HE3 1 44 CYS H 0.000 4.000 200.000 4.709 4.071 5.115 . 0 0 "[ . 1 . 2]" 1
291 1 30 TRP HE3 1 44 CYS HA 0.000 3.770 5.210 4.472 3.838 5.210 0.000 17 0 "[ . 1 . 2]" 1
292 1 30 TRP HE3 1 45 ARG H 0.000 2.890 3.880 3.468 2.946 3.887 0.007 18 0 "[ . 1 . 2]" 1
293 1 30 TRP HE3 1 45 ARG HA 0.000 2.510 3.320 3.158 2.643 3.341 0.021 4 0 "[ . 1 . 2]" 1
294 1 30 TRP HE3 1 46 LYS H 0.000 2.560 3.620 2.479 2.144 2.713 0.416 5 0 "[ . 1 . 2]" 1
295 1 30 TRP HE3 1 46 LYS HA 0.000 2.750 3.780 2.911 2.576 3.349 0.174 12 0 "[ . 1 . 2]" 1
296 1 30 TRP HE3 1 46 LYS QB 0.000 3.120 6.010 3.467 3.148 3.953 . 0 0 "[ . 1 . 2]" 1
297 1 30 TRP HE1 1 46 LYS H 0.000 4.000 7.130 6.443 5.815 6.835 . 0 0 "[ . 1 . 2]" 1
298 1 30 TRP HE1 1 46 LYS HA 0.000 4.000 6.170 4.889 4.389 5.240 . 0 0 "[ . 1 . 2]" 1
299 1 30 TRP HE1 1 46 LYS HB3 0.000 4.000 6.910 6.108 3.660 6.911 0.340 19 0 "[ . 1 . 2]" 1
300 1 30 TRP HE1 1 46 LYS HB2 0.000 4.000 6.910 5.098 4.151 6.536 . 0 0 "[ . 1 . 2]" 1
301 1 30 TRP HE1 1 46 LYS QB 0.000 . 6.670 4.804 3.483 5.974 . 0 0 "[ . 1 . 2]" 1
302 1 30 TRP HE1 1 46 LYS HG3 0.000 3.540 6.550 4.153 2.945 6.551 0.595 10 2 "[- . + . 2]" 1
303 1 30 TRP HE1 1 46 LYS HG2 0.000 3.540 6.550 5.165 4.228 6.218 . 0 0 "[ . 1 . 2]" 1
304 1 30 TRP HE1 1 46 LYS QG 0.000 . 6.280 3.934 2.912 5.640 . 0 0 "[ . 1 . 2]" 1
305 1 30 TRP HE1 1 46 LYS CE 0.000 2.350 6.600 5.000 3.108 6.432 . 0 0 "[ . 1 . 2]" 1
306 1 30 TRP HE1 1 46 LYS QE 0.000 2.540 6.410 4.160 2.019 5.569 0.521 17 1 "[ . 1 . + 2]" 1
307 1 30 TRP HE1 1 47 LYS H 0.000 4.000 7.160 6.406 5.638 6.995 . 0 0 "[ . 1 . 2]" 1
308 1 30 TRP HZ3 1 44 CYS H 0.000 4.000 200.000 5.254 4.233 6.223 . 0 0 "[ . 1 . 2]" 1
309 1 30 TRP HZ3 1 44 CYS HA 0.000 4.000 6.840 5.984 5.161 6.651 . 0 0 "[ . 1 . 2]" 1
310 1 30 TRP HZ3 1 45 ARG H 0.000 4.000 5.950 5.096 4.583 5.711 . 0 0 "[ . 1 . 2]" 1
311 1 30 TRP HZ3 1 45 ARG HA 0.000 2.390 3.520 3.156 2.891 3.449 . 0 0 "[ . 1 . 2]" 1
312 1 30 TRP HZ3 1 45 ARG QD 0.000 3.120 7.140 6.016 5.156 6.325 . 0 0 "[ . 1 . 2]" 1
313 1 30 TRP HZ3 1 46 LYS H 0.000 2.400 3.170 2.167 1.874 2.498 0.526 7 2 "[ -. + 1 . 2]" 1
314 1 30 TRP HZ3 1 46 LYS HA 0.000 3.450 4.860 4.065 3.604 4.652 . 0 0 "[ . 1 . 2]" 1
315 1 30 TRP HZ2 1 46 LYS H 0.000 4.000 5.890 5.346 4.834 5.701 . 0 0 "[ . 1 . 2]" 1
316 1 30 TRP HZ2 1 46 LYS QB 0.000 2.680 6.380 3.618 2.904 4.822 . 0 0 "[ . 1 . 2]" 1
317 1 30 TRP HZ2 1 46 LYS HG3 0.000 3.540 6.640 3.734 2.659 5.521 0.881 4 8 "[ **+.* * 1- * .* 2]" 1
318 1 30 TRP HZ2 1 46 LYS HG2 0.000 3.540 6.640 4.846 4.067 5.762 . 0 0 "[ . 1 . 2]" 1
319 1 30 TRP HZ2 1 46 LYS QG 0.000 3.670 200.000 3.509 2.638 4.708 1.032 4 10 "[ **+.* **1*-* .* 2]" 1
320 1 30 TRP HZ2 1 46 LYS CD 0.000 . 6.210 4.054 2.924 4.849 . 0 0 "[ . 1 . 2]" 1
321 1 30 TRP HZ2 1 46 LYS QD 0.000 . 6.020 3.446 2.138 4.745 . 0 0 "[ . 1 . 2]" 1
322 1 31 GLU H 1 31 GLU QB 0.000 2.330 200.000 2.653 2.378 3.109 . 0 0 "[ . 1 . 2]" 1
323 1 31 GLU H 1 31 GLU QG . . 5.080 3.118 1.938 4.195 0.062 13 0 "[ . 1 . 2]" 1
324 1 31 GLU H 1 32 LYS H 0.000 4.000 200.000 4.107 3.795 4.399 0.205 9 0 "[ . 1 . 2]" 1
325 1 31 GLU H 1 44 CYS HA 0.000 3.850 5.160 4.564 3.413 5.165 0.437 2 0 "[ . 1 . 2]" 1
326 1 31 GLU H 1 45 ARG H 0.000 2.480 3.200 2.908 2.427 3.203 0.053 1 0 "[ . 1 . 2]" 1
327 1 31 GLU H 1 46 LYS HA 0.000 3.300 4.780 3.503 2.880 4.074 0.420 3 0 "[ . 1 . 2]" 1
328 1 31 GLU H 1 47 LYS H 0.000 3.260 4.540 3.205 2.234 4.402 1.026 19 8 "[ *. * ** * .-* +2]" 1
329 1 31 GLU H 1 47 LYS HG3 0.000 3.440 6.430 5.166 3.278 6.431 0.162 2 0 "[ . 1 . 2]" 1
330 1 31 GLU H 1 47 LYS HG2 0.000 3.440 6.430 5.194 4.343 6.432 0.002 16 0 "[ . 1 . 2]" 1
331 1 31 GLU H 1 47 LYS QG 0.000 3.630 5.790 4.356 3.186 4.945 0.444 2 0 "[ . 1 . 2]" 1
332 1 31 GLU QB 1 32 LYS H 0.000 2.290 200.000 3.587 2.288 3.964 0.002 17 0 "[ . 1 . 2]" 1
333 1 31 GLU QG 1 32 LYS H . 3.120 5.880 4.036 2.227 4.591 0.893 17 1 "[ . 1 . + 2]" 1
334 1 31 GLU QG 1 45 ARG H . 2.740 5.880 4.608 2.628 5.298 0.112 18 0 "[ . 1 . 2]" 1
335 1 31 GLU QG 1 47 LYS HA . 2.300 5.350 3.355 1.907 4.800 0.393 19 0 "[ . 1 . 2]" 1
336 1 31 GLU QG 1 47 LYS QG 0.000 . 7.390 3.692 1.867 5.658 . 0 0 "[ . 1 . 2]" 1
337 1 32 LYS H 1 32 LYS HA 0.000 2.440 200.000 2.774 2.752 2.987 . 0 0 "[ . 1 . 2]" 1
338 1 32 LYS H 1 32 LYS QB 0.000 . 3.790 2.217 2.099 2.399 . 0 0 "[ . 1 . 2]" 1
339 1 32 LYS H 1 33 CYS H 0.000 3.640 5.350 4.592 4.468 4.708 . 0 0 "[ . 1 . 2]" 1
340 1 32 LYS H 1 44 CYS HA 0.000 4.000 5.840 4.322 3.764 4.895 0.236 2 0 "[ . 1 . 2]" 1
341 1 32 LYS HA 1 33 CYS H 0.000 . 2.420 2.230 2.186 2.415 . 0 0 "[ . 1 . 2]" 1
342 1 32 LYS HA 1 33 CYS HA 0.000 3.870 5.110 4.460 4.447 4.494 . 0 0 "[ . 1 . 2]" 1
343 1 32 LYS HA 1 34 ALA H 0.000 3.120 4.570 3.662 3.432 4.358 . 0 0 "[ . 1 . 2]" 1
344 1 32 LYS HA 1 42 ASP QB 0.000 3.120 6.640 4.983 2.874 5.703 0.246 2 0 "[ . 1 . 2]" 1
345 1 32 LYS HA 1 44 CYS HA 0.000 2.090 2.780 2.097 1.934 2.344 0.156 7 0 "[ . 1 . 2]" 1
346 1 32 LYS HA 1 44 CYS QB 0.000 3.120 7.140 3.515 2.914 3.732 0.206 4 0 "[ . 1 . 2]" 1
347 1 32 LYS QB 1 34 ALA H 0.000 2.660 6.420 4.084 3.735 4.581 . 0 0 "[ . 1 . 2]" 1
348 1 32 LYS QG 1 33 CYS HA . 3.500 5.330 4.215 3.288 4.812 0.212 2 0 "[ . 1 . 2]" 1
349 1 32 LYS QG 1 44 CYS HA . 4.000 6.510 3.508 3.021 4.371 0.979 19 12 "[* * * **** -** +*]" 1
350 1 32 LYS QG 1 33 CYS H . 2.530 5.880 2.700 1.915 3.060 0.615 6 2 "[ .+ - 1 . 2]" 1
351 1 32 LYS QG 1 34 ALA H . 2.420 5.880 2.511 1.921 3.050 0.499 8 0 "[ . 1 . 2]" 1
352 1 32 LYS QG 1 42 ASP QB 0.000 . 7.650 3.704 1.790 4.792 0.110 18 0 "[ . 1 . 2]" 1
353 1 32 LYS HD3 1 42 ASP HB3 0.000 . 8.710 5.238 1.938 6.664 . 0 0 "[ . 1 . 2]" 1
354 1 32 LYS HD3 1 42 ASP HB2 0.000 . 8.710 6.001 2.526 7.659 . 0 0 "[ . 1 . 2]" 1
355 1 32 LYS HD2 1 42 ASP HB3 0.000 . 8.710 4.341 2.005 6.956 . 0 0 "[ . 1 . 2]" 1
356 1 32 LYS HD2 1 42 ASP HB2 0.000 . 8.710 5.153 2.377 7.681 . 0 0 "[ . 1 . 2]" 1
357 1 32 LYS QD 1 42 ASP QB 0.000 2.350 7.170 3.823 1.821 5.631 0.529 8 1 "[ . + 1 . 2]" 1
358 1 32 LYS HE3 1 35 SER HA 0.000 2.850 5.310 3.336 1.900 4.753 0.950 6 5 "[ * .+ *1 - *. 2]" 1
359 1 32 LYS HE2 1 35 SER HA 0.000 2.850 5.310 3.451 2.094 5.214 0.756 3 5 "[ + * 1 * . -*]" 1
360 1 32 LYS QE 1 35 SER HA 0.000 2.920 200.000 2.798 1.881 4.147 1.039 3 8 "[ + ** *1 * *. *-]" 1
361 1 33 CYS H 1 33 CYS HA 0.000 2.790 200.000 2.987 2.976 2.995 . 0 0 "[ . 1 . 2]" 1
362 1 33 CYS H 1 34 ALA H 0.000 2.010 2.710 2.007 1.812 2.140 0.198 18 0 "[ . 1 . 2]" 1
363 1 33 CYS H 1 43 CYS QB 0.000 2.760 6.030 3.934 2.820 4.488 . 0 0 "[ . 1 . 2]" 1
364 1 33 CYS HA 1 34 ALA H 0.000 2.940 200.000 3.400 3.263 3.562 . 0 0 "[ . 1 . 2]" 1
365 1 33 CYS HA 1 44 CYS HA 0.000 4.000 6.330 5.048 4.333 5.430 . 0 0 "[ . 1 . 2]" 1
366 1 33 CYS HA 1 45 ARG QB 0.000 3.120 6.530 4.273 3.538 5.051 . 0 0 "[ . 1 . 2]" 1
367 1 33 CYS QB 1 34 ALA H . 2.980 5.880 3.331 2.543 3.900 0.437 6 0 "[ . 1 . 2]" 1
368 1 33 CYS QB 1 44 CYS HA 0.000 2.550 5.360 3.714 2.648 4.646 . 0 0 "[ . 1 . 2]" 1
369 1 34 ALA H 1 35 SER H 0.000 4.000 5.480 4.252 3.965 4.492 0.035 16 0 "[ . 1 . 2]" 1
370 1 34 ALA H 1 43 CYS H 0.000 4.000 6.010 4.645 4.006 5.551 . 0 0 "[ . 1 . 2]" 1
371 1 34 ALA H 1 43 CYS HB3 0.000 3.090 200.000 3.930 2.771 4.793 0.319 18 0 "[ . 1 . 2]" 1
372 1 34 ALA H 1 43 CYS HB2 0.000 3.090 200.000 4.253 2.625 5.516 0.465 6 0 "[ . 1 . 2]" 1
373 1 34 ALA H 1 43 CYS QB 0.000 3.470 5.120 3.484 2.556 4.153 0.914 6 2 "[ .+ 1 . - 2]" 1
374 1 34 ALA H 1 44 CYS HA 0.000 4.000 5.460 4.148 3.285 5.327 0.715 17 2 "[ -. 1 . + 2]" 1
375 1 34 ALA MB 1 35 SER H 0.000 2.470 200.000 3.173 2.670 3.480 . 0 0 "[ . 1 . 2]" 1
376 1 34 ALA MB 1 37 TYR QB 0.000 . 7.780 3.204 2.392 3.678 . 0 0 "[ . 1 . 2]" 1
377 1 34 ALA MB 1 37 TYR CG 0.000 . 8.970 4.679 3.724 5.021 . 0 0 "[ . 1 . 2]" 1
378 1 34 ALA MB 1 37 TYR QD 0.000 . 7.670 3.976 3.004 4.342 . 0 0 "[ . 1 . 2]" 1
379 1 34 ALA MB 1 43 CYS QB 0.000 . 5.170 2.149 1.649 2.682 0.131 10 0 "[ . 1 . 2]" 1
380 1 35 SER H 1 35 SER HA 0.000 2.560 200.000 2.783 2.765 2.939 . 0 0 "[ . 1 . 2]" 1
381 1 35 SER H 1 35 SER HB2 0.000 . 3.800 2.781 2.138 3.633 . 0 0 "[ . 1 . 2]" 1
382 1 35 SER H 1 36 TYR H 0.000 2.670 4.240 3.238 2.815 4.252 0.012 2 0 "[ . 1 . 2]" 1
383 1 36 TYR H 1 36 TYR QB 0.000 . 3.670 2.823 2.341 3.084 . 0 0 "[ . 1 . 2]" 1
384 1 36 TYR CG 1 39 ILE H 0.000 . 8.690 7.026 6.351 7.393 . 0 0 "[ . 1 . 2]" 1
385 1 36 TYR CG 1 39 ILE HA 0.000 . 8.860 5.413 4.195 6.200 . 0 0 "[ . 1 . 2]" 1
386 1 36 TYR QD 1 39 ILE H 0.000 . 8.690 5.867 5.168 6.647 . 0 0 "[ . 1 . 2]" 1
387 1 36 TYR QD 1 39 ILE HA 0.000 . 6.660 4.511 3.137 5.687 . 0 0 "[ . 1 . 2]" 1
388 1 36 TYR QE 1 39 ILE H 0.000 . 7.530 4.932 4.209 6.142 . 0 0 "[ . 1 . 2]" 1
389 1 36 TYR QE 1 39 ILE HA 0.000 . 6.040 2.848 1.874 4.561 . 0 0 "[ . 1 . 2]" 1
390 1 36 TYR QE 1 39 ILE HB 0.000 . 8.360 5.516 4.661 6.956 . 0 0 "[ . 1 . 2]" 1
391 1 36 TYR QE 1 39 ILE QG 0.000 . 9.320 4.234 2.416 5.944 . 0 0 "[ . 1 . 2]" 1
392 1 36 TYR QE 1 39 ILE MD 0.000 . 9.780 4.303 1.708 6.809 0.072 18 0 "[ . 1 . 2]" 1
393 1 36 TYR CZ 1 39 ILE H 0.000 . 7.530 6.050 5.095 6.773 . 0 0 "[ . 1 . 2]" 1
394 1 36 TYR CZ 1 39 ILE HA 0.000 . 6.040 3.799 2.343 4.708 . 0 0 "[ . 1 . 2]" 1
395 1 36 TYR CZ 1 39 ILE HB 0.000 . 8.360 6.654 5.213 7.504 . 0 0 "[ . 1 . 2]" 1
396 1 36 TYR CZ 1 39 ILE QG 0.000 . 9.320 5.596 3.926 6.457 . 0 0 "[ . 1 . 2]" 1
397 1 36 TYR CZ 1 39 ILE MD 0.000 . 9.780 5.609 2.838 7.459 . 0 0 "[ . 1 . 2]" 1
398 1 37 TYR H 1 38 THR H 0.000 2.760 3.800 3.401 2.888 3.670 . 0 0 "[ . 1 . 2]" 1
399 1 37 TYR H 1 38 THR MG 0.000 2.900 200.000 4.873 4.588 5.853 . 0 0 "[ . 1 . 2]" 1
400 1 37 TYR H 1 42 ASP HA 0.000 4.000 200.000 3.216 1.860 4.158 2.140 8 7 "[ * *.* +-1 *. * 2]" 1
401 1 37 TYR HB3 1 38 THR H 0.000 2.020 4.390 1.898 1.831 1.978 0.189 17 0 "[ . 1 . 2]" 1
402 1 37 TYR HB3 1 43 CYS HB3 0.000 . 6.500 5.233 4.223 5.741 . 0 0 "[ . 1 . 2]" 1
403 1 37 TYR HB3 1 43 CYS HB2 0.000 . 6.500 3.815 3.384 4.323 . 0 0 "[ . 1 . 2]" 1
404 1 37 TYR HB2 1 38 THR H 0.000 2.020 4.390 3.386 3.353 3.512 . 0 0 "[ . 1 . 2]" 1
405 1 37 TYR HB2 1 43 CYS HB3 0.000 . 6.500 3.678 2.568 4.298 . 0 0 "[ . 1 . 2]" 1
406 1 37 TYR HB2 1 43 CYS HB2 0.000 . 6.500 2.192 1.856 2.724 . 0 0 "[ . 1 . 2]" 1
407 1 37 TYR QB 1 38 THR H 0.000 2.490 3.560 1.888 1.824 1.965 0.666 17 20 [*******-********+***] 1
408 1 37 TYR QB 1 38 THR MG 0.000 . 8.440 3.331 3.058 4.807 . 0 0 "[ . 1 . 2]" 1
409 1 37 TYR HB3 1 38 THR MG 0.000 2.900 200.000 3.412 3.110 5.077 . 0 0 "[ . 1 . 2]" 1
410 1 37 TYR HB2 1 38 THR MG 0.000 2.900 200.000 4.728 4.517 5.945 . 0 0 "[ . 1 . 2]" 1
411 1 37 TYR QB 1 42 ASP QB 0.000 2.450 7.850 3.702 3.402 4.101 . 0 0 "[ . 1 . 2]" 1
412 1 37 TYR QB 1 43 CYS H . 2.350 5.200 2.740 1.920 3.338 0.430 10 0 "[ . 1 . 2]" 1
413 1 37 TYR QB 1 43 CYS QB 0.000 2.190 5.140 2.158 1.840 2.658 0.350 9 0 "[ . 1 . 2]" 1
414 1 37 TYR CG 1 42 ASP H 0.000 . 7.700 5.050 4.678 5.319 . 0 0 "[ . 1 . 2]" 1
415 1 37 TYR CG 1 42 ASP HA 0.000 . 6.970 3.920 3.671 4.410 . 0 0 "[ . 1 . 2]" 1
416 1 37 TYR CG 1 42 ASP QB 0.000 . 9.200 5.562 5.219 6.039 . 0 0 "[ . 1 . 2]" 1
417 1 37 TYR CG 1 43 CYS H 0.000 . 7.480 4.477 3.146 5.181 . 0 0 "[ . 1 . 2]" 1
418 1 37 TYR CG 1 43 CYS QB 0.000 . 6.690 3.464 3.015 3.857 . 0 0 "[ . 1 . 2]" 1
419 1 37 TYR QD 1 38 THR MG 0.000 . 7.680 2.572 1.846 4.005 . 0 0 "[ . 1 . 2]" 1
420 1 37 TYR QD 1 41 ALA MB 0.000 . 6.510 1.923 1.794 2.209 . 0 0 "[ . 1 . 2]" 1
421 1 37 TYR QD 1 42 ASP H 0.000 . 5.500 3.453 3.039 4.041 . 0 0 "[ . 1 . 2]" 1
422 1 37 TYR QD 1 42 ASP HA 0.000 . 4.770 3.566 3.040 4.244 . 0 0 "[ . 1 . 2]" 1
423 1 37 TYR QD 1 42 ASP QB 0.000 . 7.000 4.806 4.479 5.443 . 0 0 "[ . 1 . 2]" 1
424 1 37 TYR QD 1 43 CYS H 0.000 . 5.280 4.162 1.982 5.003 . 0 0 "[ . 1 . 2]" 1
425 1 37 TYR QD 1 43 CYS QB 0.000 . 4.490 3.416 2.459 3.898 . 0 0 "[ . 1 . 2]" 1
426 1 37 TYR QE 1 38 THR MG 0.000 . 5.000 2.861 2.085 3.549 . 0 0 "[ . 1 . 2]" 1
427 1 37 TYR QE 1 41 ALA MB 0.000 . 5.410 2.942 2.756 3.181 . 0 0 "[ . 1 . 2]" 1
428 1 37 TYR QE 1 42 ASP HA 0.000 . 7.160 5.781 5.339 6.392 . 0 0 "[ . 1 . 2]" 1
429 1 37 TYR QE 1 43 CYS H 0.000 . 7.510 5.984 4.146 6.693 . 0 0 "[ . 1 . 2]" 1
430 1 37 TYR QE 1 43 CYS QB 0.000 . 5.660 4.673 4.198 4.855 . 0 0 "[ . 1 . 2]" 1
431 1 37 TYR CZ 1 42 ASP HA 0.000 . 9.360 6.497 6.154 7.103 . 0 0 "[ . 1 . 2]" 1
432 1 37 TYR CZ 1 43 CYS H 0.000 . 9.710 6.688 5.042 7.378 . 0 0 "[ . 1 . 2]" 1
433 1 37 TYR CZ 1 43 CYS QB 0.000 . 7.860 5.083 4.809 5.217 . 0 0 "[ . 1 . 2]" 1
434 1 38 THR H 1 38 THR HA 0.000 2.710 200.000 2.979 2.939 2.989 . 0 0 "[ . 1 . 2]" 1
435 1 38 THR H 1 38 THR MG 0.000 2.160 200.000 2.130 1.848 3.640 0.312 15 0 "[ . 1 . 2]" 1
436 1 38 THR H 1 39 ILE H 0.000 3.560 4.640 4.360 3.894 4.549 . 0 0 "[ . 1 . 2]" 1
437 1 38 THR H 1 42 ASP H 0.000 4.000 6.030 4.662 4.348 4.934 . 0 0 "[ . 1 . 2]" 1
438 1 38 THR H 1 42 ASP HA 0.000 4.000 5.750 3.482 3.216 3.929 0.784 13 14 "[* * * * ****+***- *2]" 1
439 1 38 THR H 1 43 CYS H 0.000 4.000 6.760 5.282 4.018 6.036 . 0 0 "[ . 1 . 2]" 1
440 1 38 THR H 1 43 CYS QB 0.000 . 7.680 5.243 4.826 5.644 . 0 0 "[ . 1 . 2]" 1
441 1 38 THR H 1 43 CYS HB3 0.000 4.000 200.000 6.854 5.923 7.262 . 0 0 "[ . 1 . 2]" 1
442 1 38 THR H 1 43 CYS HB2 0.000 4.000 200.000 5.448 5.031 5.883 . 0 0 "[ . 1 . 2]" 1
443 1 38 THR HB 1 40 ILE H 0.000 3.280 4.240 3.983 2.575 4.296 0.705 20 1 "[ . 1 . +]" 1
444 1 38 THR MG 1 39 ILE H 0.000 2.900 200.000 2.748 1.848 3.232 1.052 8 7 "[ ***. + 1 - . * *]" 1
445 1 38 THR MG 1 39 ILE HA 0.000 2.900 200.000 4.202 3.707 4.669 . 0 0 "[ . 1 . 2]" 1
446 1 38 THR MG 1 39 ILE HB 0.000 2.900 200.000 4.243 3.750 4.586 . 0 0 "[ . 1 . 2]" 1
447 1 38 THR MG 1 40 ILE H 0.000 2.850 200.000 2.014 1.695 3.896 1.155 4 18 "[***+******** -*****2]" 1
448 1 38 THR MG 1 40 ILE HB 0.000 2.900 200.000 3.915 2.782 6.631 0.118 4 0 "[ . 1 . 2]" 1
449 1 39 ILE H 1 39 ILE HA 0.000 2.430 200.000 2.909 2.765 2.989 . 0 0 "[ . 1 . 2]" 1
450 1 39 ILE H 1 39 ILE MG 0.000 . 4.570 3.747 3.731 3.780 . 0 0 "[ . 1 . 2]" 1
451 1 39 ILE H 1 39 ILE QG 0.000 2.090 3.760 2.753 2.182 3.179 . 0 0 "[ . 1 . 2]" 1
452 1 39 ILE H 1 40 ILE H 0.000 2.430 3.150 2.455 1.920 3.012 0.510 3 1 "[ + . 1 . 2]" 1
453 1 39 ILE H 1 40 ILE MD 0.000 2.900 200.000 5.908 3.248 6.939 . 0 0 "[ . 1 . 2]" 1
454 1 39 ILE H 1 41 ALA H 0.000 3.720 5.230 4.138 3.430 4.530 0.290 3 0 "[ . 1 . 2]" 1
455 1 39 ILE HA 1 40 ILE H 0.000 3.000 200.000 3.384 3.278 3.585 . 0 0 "[ . 1 . 2]" 1
456 1 39 ILE HB 1 40 ILE H 0.000 3.390 4.490 3.304 2.359 3.562 1.031 13 2 "[ . 1 + . -]" 1
457 1 39 ILE QG 1 40 ILE H 0.000 3.100 6.390 4.442 4.070 4.647 . 0 0 "[ . 1 . 2]" 1
458 1 40 ILE H 1 40 ILE HB 0.000 2.990 4.050 2.938 2.621 3.281 0.369 4 0 "[ . 1 . 2]" 1
459 1 40 ILE H 1 40 ILE QG . . 5.240 4.018 3.199 4.332 . 0 0 "[ . 1 . 2]" 1
460 1 40 ILE H 1 41 ALA H 0.000 2.060 2.700 2.253 1.857 2.543 0.203 8 0 "[ . 1 . 2]" 1
461 1 40 ILE HB 1 41 ALA H 0.000 3.430 4.830 4.335 3.663 4.607 . 0 0 "[ . 1 . 2]" 1
462 1 40 ILE MG 1 41 ALA H 0.000 2.790 4.830 3.595 2.619 4.003 0.171 13 0 "[ . 1 . 2]" 1
463 1 41 ALA MB 1 42 ASP HA 0.000 2.900 7.220 3.954 3.847 4.047 . 0 0 "[ . 1 . 2]" 1
464 1 42 ASP H 1 42 ASP HA 0.000 2.860 200.000 2.988 2.974 2.995 . 0 0 "[ . 1 . 2]" 1
465 1 42 ASP HA 1 42 ASP HB3 0.000 2.280 200.000 2.741 2.336 2.978 . 0 0 "[ . 1 . 2]" 1
466 1 42 ASP HA 1 42 ASP HB2 0.000 2.280 200.000 2.875 2.630 3.032 . 0 0 "[ . 1 . 2]" 1
467 1 42 ASP HA 1 42 ASP QB 0.000 2.430 200.000 2.473 2.186 2.542 0.244 13 0 "[ . 1 . 2]" 1
468 1 42 ASP HA 1 43 CYS H 0.000 2.400 3.390 2.782 2.258 3.319 0.142 4 0 "[ . 1 . 2]" 1
469 1 42 ASP HA 1 43 CYS HB3 0.000 3.410 5.600 5.381 4.637 5.682 0.082 15 0 "[ . 1 . 2]" 1
470 1 42 ASP HA 1 43 CYS HB2 0.000 3.410 5.600 4.166 3.870 4.588 . 0 0 "[ . 1 . 2]" 1
471 1 42 ASP HA 1 43 CYS QB 0.000 3.520 5.420 4.009 3.781 4.215 . 0 0 "[ . 1 . 2]" 1
472 1 42 ASP QB 1 43 CYS H 0.000 . 4.160 2.534 1.825 3.691 0.065 5 0 "[ . 1 . 2]" 1
473 1 42 ASP QB 1 44 CYS HA 0.000 3.120 7.290 5.002 4.471 5.269 . 0 0 "[ . 1 . 2]" 1
474 1 43 CYS H 1 43 CYS QB 0.000 . 3.900 2.712 2.296 3.237 . 0 0 "[ . 1 . 2]" 1
475 1 43 CYS H 1 44 CYS HA 0.000 4.000 6.170 4.760 4.328 5.416 . 0 0 "[ . 1 . 2]" 1
476 1 45 ARG H 1 46 LYS H 0.000 3.930 5.240 4.223 3.776 4.588 0.154 3 0 "[ . 1 . 2]" 1
477 1 45 ARG H 1 46 LYS HA 0.000 4.000 5.600 4.978 4.522 5.417 . 0 0 "[ . 1 . 2]" 1
478 1 45 ARG HA 1 45 ARG HD3 0.000 4.000 200.000 4.554 3.982 4.861 0.018 10 0 "[ . 1 . 2]" 1
479 1 45 ARG HA 1 45 ARG HD2 0.000 4.000 200.000 4.153 3.654 4.804 0.346 10 0 "[ . 1 . 2]" 1
480 1 45 ARG HA 1 46 LYS HB3 0.000 4.000 200.000 4.927 4.526 5.573 . 0 0 "[ . 1 . 2]" 1
481 1 45 ARG HA 1 46 LYS HB2 0.000 4.000 200.000 4.613 4.302 5.773 . 0 0 "[ . 1 . 2]" 1
482 1 45 ARG HA 1 45 ARG QG 0.000 . 3.840 2.277 1.993 2.482 . 0 0 "[ . 1 . 2]" 1
483 1 45 ARG HA 1 45 ARG HG2 0.000 . 2.940 2.369 2.027 2.946 0.006 2 0 "[ . 1 . 2]" 1
484 1 45 ARG HA 1 46 LYS QB 0.000 . 7.540 4.188 4.101 4.645 . 0 0 "[ . 1 . 2]" 1
485 1 45 ARG QB 1 45 ARG HE 0.000 . 4.560 2.517 1.925 3.507 . 0 0 "[ . 1 . 2]" 1
486 1 45 ARG QD 1 46 LYS H 0.000 2.460 5.090 4.300 3.229 4.603 . 0 0 "[ . 1 . 2]" 1
487 1 46 LYS HA 1 46 LYS HG3 0.000 2.520 200.000 2.698 2.231 3.875 0.289 1 0 "[ . 1 . 2]" 1
488 1 46 LYS HA 1 46 LYS HG2 0.000 2.520 200.000 2.801 2.033 3.782 0.487 2 0 "[ . 1 . 2]" 1
489 1 46 LYS HA 1 46 LYS QG 0.000 2.520 200.000 2.351 1.992 3.302 0.528 2 1 "[ + . 1 . 2]" 1
490 1 46 LYS H 1 46 LYS QB 0.000 . 3.710 2.229 2.076 2.590 . 0 0 "[ . 1 . 2]" 1
491 1 46 LYS HA 1 46 LYS QD 0.000 2.090 5.800 3.854 2.949 4.316 . 0 0 "[ . 1 . 2]" 1
492 1 46 LYS HA 1 47 LYS HA 0.000 3.910 5.680 4.497 4.378 4.578 . 0 0 "[ . 1 . 2]" 1
493 1 46 LYS HA 1 47 LYS QG 0.000 3.120 7.320 3.923 3.125 5.409 . 0 0 "[ . 1 . 2]" 1
494 1 46 LYS HA 1 48 LYS H 0.000 4.000 200.000 5.736 4.888 6.526 . 0 0 "[ . 1 . 2]" 1
495 1 46 LYS CE 1 46 LYS QB 0.000 2.520 200.000 3.390 2.550 3.686 . 0 0 "[ . 1 . 2]" 1
496 1 47 LYS HA 1 47 LYS HG3 0.000 2.210 4.120 3.102 2.138 3.882 0.072 6 0 "[ . 1 . 2]" 1
497 1 47 LYS HA 1 47 LYS HG2 0.000 2.210 4.120 2.715 2.147 3.816 0.063 2 0 "[ . 1 . 2]" 1
498 1 47 LYS HA 1 47 LYS QG 0.000 2.260 3.630 2.461 2.074 3.298 0.186 6 0 "[ . 1 . 2]" 1
499 1 47 LYS CE 1 47 LYS HA 0.000 2.910 7.400 4.742 2.934 5.897 . 0 0 "[ . 1 . 2]" 1
500 1 47 LYS HA 1 47 LYS QE 0.000 3.100 7.210 4.310 2.306 5.412 0.794 4 1 "[ +. 1 . 2]" 1
501 1 47 LYS QE 1 47 LYS HG3 0.000 2.100 200.000 2.769 1.900 3.554 0.200 14 0 "[ . 1 . 2]" 1
502 1 47 LYS QE 1 47 LYS HG2 0.000 2.100 200.000 2.555 1.913 3.307 0.187 20 0 "[ . 1 . 2]" 1
503 1 47 LYS HA 1 48 LYS H 0.000 . 2.520 2.411 2.227 2.543 0.023 16 0 "[ . 1 . 2]" 1
504 1 47 LYS HG3 1 48 LYS H 0.000 3.290 6.170 4.840 3.334 5.712 . 0 0 "[ . 1 . 2]" 1
505 1 47 LYS HG2 1 48 LYS H 0.000 3.290 6.170 4.593 3.331 5.525 . 0 0 "[ . 1 . 2]" 1
506 1 47 LYS QG 1 48 LYS H 0.000 3.560 5.370 4.140 3.202 4.503 0.358 17 0 "[ . 1 . 2]" 1
507 1 48 LYS H 1 48 LYS HA 0.000 2.430 200.000 2.732 2.346 2.992 0.084 17 0 "[ . 1 . 2]" 1
508 1 1 ALA MB 1 21 VAL H 0.000 . 6.100 3.588 2.866 4.701 . 0 0 "[ . 1 . 2]" 1
509 1 1 ALA MB 1 37 TYR QE 0.000 . 8.300 3.396 2.865 3.793 . 0 0 "[ . 1 . 2]" 1
510 1 1 ALA MB 1 37 TYR CZ 0.000 . 8.300 4.472 3.836 5.198 . 0 0 "[ . 1 . 2]" 1
511 1 1 ALA MB 1 38 THR MG 0.000 . 7.200 4.830 4.639 4.906 . 0 0 "[ . 1 . 2]" 1
512 1 2 ALA H 1 20 THR MG 0.000 . 6.100 4.715 4.151 4.973 . 0 0 "[ . 1 . 2]" 1
513 1 2 ALA HA 1 20 THR MG 0.000 . 6.100 3.765 2.813 4.932 . 0 0 "[ . 1 . 2]" 1
514 1 2 ALA HA 1 21 VAL H 0.000 . 5.000 3.557 1.870 5.005 0.005 18 0 "[ . 1 . 2]" 1
515 1 2 ALA MB 1 17 LEU HA 0.000 . 6.100 4.394 3.555 4.932 . 0 0 "[ . 1 . 2]" 1
516 1 2 ALA MB 1 17 LEU QD . . 7.200 2.101 1.569 3.323 0.211 8 0 "[ . 1 . 2]" 1
517 1 3 CYS H 1 21 VAL QG 0.000 . 7.660 3.945 2.483 4.967 . 0 0 "[ . 1 . 2]" 1
518 1 3 CYS HB3 1 21 VAL MG1 0.000 . 7.850 4.984 4.020 6.175 . 0 0 "[ . 1 . 2]" 1
519 1 3 CYS HB3 1 21 VAL MG2 0.000 . 7.850 2.591 1.840 3.799 . 0 0 "[ . 1 . 2]" 1
520 1 3 CYS HB2 1 21 VAL MG1 0.000 . 7.850 5.319 4.296 5.943 . 0 0 "[ . 1 . 2]" 1
521 1 3 CYS HB2 1 21 VAL MG2 0.000 . 7.850 2.957 2.015 3.551 . 0 0 "[ . 1 . 2]" 1
522 1 3 CYS QB 1 4 LYS H 0.000 . 5.880 3.162 1.866 4.010 . 0 0 "[ . 1 . 2]" 1
523 1 3 CYS QB 1 21 VAL H 0.000 . 5.880 4.143 3.189 4.952 . 0 0 "[ . 1 . 2]" 1
524 1 3 CYS QB 1 21 VAL HA 0.000 . 5.880 4.605 3.691 5.101 . 0 0 "[ . 1 . 2]" 1
525 1 4 LYS H 1 17 LEU QB 0.000 . 5.880 4.602 3.690 5.112 . 0 0 "[ . 1 . 2]" 1
526 1 4 LYS HA 1 17 LEU HA 0.000 . 5.000 2.540 1.978 3.340 . 0 0 "[ . 1 . 2]" 1
527 1 4 LYS HA 1 18 THR H 0.000 . 5.000 2.974 2.194 3.679 . 0 0 "[ . 1 . 2]" 1
528 1 4 LYS HA 1 18 THR MG 0.000 . 6.100 4.522 3.220 5.024 . 0 0 "[ . 1 . 2]" 1
529 1 4 LYS HA 1 19 GLY H 0.000 . 5.000 2.669 1.986 3.444 . 0 0 "[ . 1 . 2]" 1
530 1 4 LYS CB 1 8 GLU H 0.000 . 6.090 5.735 5.427 5.923 . 0 0 "[ . 1 . 2]" 1
531 1 4 LYS QB 1 8 GLU H 0.000 . 5.900 4.856 4.524 5.178 . 0 0 "[ . 1 . 2]" 1
532 1 4 LYS CG 1 8 GLU H 0.000 . 6.090 5.666 4.093 6.094 0.004 8 0 "[ . 1 . 2]" 1
533 1 4 LYS CG 1 17 LEU H 0.000 . 6.090 3.975 3.176 4.910 . 0 0 "[ . 1 . 2]" 1
534 1 4 LYS CG 1 17 LEU HA 0.000 . 6.090 3.336 2.527 4.336 . 0 0 "[ . 1 . 2]" 1
535 1 4 LYS QG 1 8 GLU H 0.000 . 5.900 4.772 3.265 5.119 . 0 0 "[ . 1 . 2]" 1
536 1 4 LYS QG 1 17 LEU H 0.000 . 5.900 3.160 2.254 4.928 . 0 0 "[ . 1 . 2]" 1
537 1 4 LYS QG 1 17 LEU HA 0.000 . 5.900 2.519 1.814 4.230 . 0 0 "[ . 1 . 2]" 1
538 1 4 LYS CD 1 16 PRO QD 0.000 . 6.970 5.268 2.945 6.136 . 0 0 "[ . 1 . 2]" 1
539 1 4 LYS QD 1 16 PRO QD 0.000 . 6.780 4.486 2.028 5.303 . 0 0 "[ . 1 . 2]" 1
540 1 5 CYS H 1 8 GLU HG3 0.000 . 5.000 2.817 1.869 4.719 . 0 0 "[ . 1 . 2]" 1
541 1 5 CYS H 1 8 GLU HG2 0.000 . 5.000 3.386 1.923 4.975 . 0 0 "[ . 1 . 2]" 1
542 1 5 CYS HB3 1 8 GLU H 0.000 . 5.000 3.690 2.752 4.654 . 0 0 "[ . 1 . 2]" 1
543 1 5 CYS HB2 1 8 GLU H 0.000 . 5.000 3.893 3.110 5.001 0.001 15 0 "[ . 1 . 2]" 1
544 1 5 CYS QB 1 6 ASP H 0.000 . 5.880 2.679 2.070 3.528 . 0 0 "[ . 1 . 2]" 1
545 1 6 ASP H 1 33 CYS QB 0.000 . 5.880 2.987 2.061 4.248 . 0 0 "[ . 1 . 2]" 1
546 1 6 ASP H 1 34 ALA MB 0.000 . 6.100 3.510 2.247 4.319 . 0 0 "[ . 1 . 2]" 1
547 1 6 ASP QB 1 34 ALA MB 0.000 . 6.980 3.253 1.918 4.500 . 0 0 "[ . 1 . 2]" 1
548 1 7 ASP H 1 8 GLU QB 0.000 . 5.880 4.572 3.669 5.297 . 0 0 "[ . 1 . 2]" 1
549 1 7 ASP H 1 8 GLU HG3 0.000 . 5.000 4.660 2.790 5.007 0.007 8 0 "[ . 1 . 2]" 1
550 1 7 ASP H 1 8 GLU HG2 0.000 . 5.000 4.096 3.288 5.001 0.001 6 0 "[ . 1 . 2]" 1
551 1 8 GLU QB 1 15 ALA MB 0.000 . 6.980 3.023 1.731 4.783 0.049 9 0 "[ . 1 . 2]" 1
552 1 8 GLU QG 1 18 THR MG 0.000 . 6.980 3.567 1.771 4.996 0.009 5 0 "[ . 1 . 2]" 1
553 1 9 GLY QA 1 11 ASP H 0.000 . 5.880 3.923 2.957 4.791 . 0 0 "[ . 1 . 2]" 1
554 1 10 PRO QG 1 11 ASP H 0.000 . 5.370 3.354 1.919 4.755 . 0 0 "[ . 1 . 2]" 1
555 1 11 ASP H 1 12 ILE H 0.000 . 5.000 4.283 2.380 4.702 . 0 0 "[ . 1 . 2]" 1
556 1 11 ASP HB3 1 13 ARG H 0.000 . 5.000 3.566 2.227 5.027 0.027 18 0 "[ . 1 . 2]" 1
557 1 11 ASP HB2 1 13 ARG H 0.000 . 5.000 4.249 2.594 5.025 0.025 18 0 "[ . 1 . 2]" 1
558 1 12 ILE MG 1 13 ARG H 0.000 . 6.100 2.643 1.800 4.299 . 0 0 "[ . 1 . 2]" 1
559 1 12 ILE MG 1 13 ARG CG 0.000 . 7.190 3.913 2.753 5.983 . 0 0 "[ . 1 . 2]" 1
560 1 12 ILE MG 1 13 ARG QG 0.000 . 7.000 3.226 1.872 4.982 . 0 0 "[ . 1 . 2]" 1
561 1 12 ILE MG 1 14 THR H 0.000 . 6.100 4.483 3.485 5.078 . 0 0 "[ . 1 . 2]" 1
562 1 12 ILE QG 1 13 ARG H 0.000 . 5.900 4.027 3.023 4.924 . 0 0 "[ . 1 . 2]" 1
563 1 13 ARG H 1 14 THR HA 0.000 . 5.000 5.002 4.890 5.355 0.355 18 0 "[ . 1 . 2]" 1
564 1 13 ARG QB 1 14 THR MG 0.000 . 6.980 3.582 2.211 5.066 . 0 0 "[ . 1 . 2]" 1
565 1 15 ALA MB 1 17 LEU H 0.000 . 6.100 2.445 2.136 3.023 . 0 0 "[ . 1 . 2]" 1
566 1 16 PRO HA 1 17 LEU HA 0.000 . 5.000 5.111 5.070 5.146 0.146 13 0 "[ . 1 . 2]" 1
567 1 16 PRO QB 1 17 LEU HA 0.000 . 5.880 5.213 5.165 5.271 . 0 0 "[ . 1 . 2]" 1
568 1 16 PRO HG3 1 18 THR MG 0.000 . 6.100 3.605 3.104 4.979 . 0 0 "[ . 1 . 2]" 1
569 1 16 PRO HG2 1 18 THR MG 0.000 . 6.100 2.249 1.745 3.614 0.035 9 0 "[ . 1 . 2]" 1
570 1 17 LEU H 1 18 THR MG 0.000 . 6.100 4.057 3.441 4.559 . 0 0 "[ . 1 . 2]" 1
571 1 17 LEU H 1 19 GLY H 0.000 . 5.000 4.958 4.638 5.021 0.021 13 0 "[ . 1 . 2]" 1
572 1 17 LEU HA 1 18 THR MG 0.000 . 6.100 4.253 3.946 4.893 . 0 0 "[ . 1 . 2]" 1
573 1 17 LEU HB3 1 19 GLY H 0.000 . 5.000 3.706 3.478 4.017 . 0 0 "[ . 1 . 2]" 1
574 1 17 LEU HB2 1 19 GLY H 0.000 . 5.000 4.900 4.633 5.009 0.009 18 0 "[ . 1 . 2]" 1
575 1 17 LEU QD 1 19 GLY H . . 6.100 4.121 3.405 4.507 . 0 0 "[ . 1 . 2]" 1
576 1 19 GLY QA 1 44 CYS H 0.000 . 5.880 4.651 3.714 5.109 . 0 0 "[ . 1 . 2]" 1
577 1 20 THR H 1 44 CYS HB3 0.000 . 5.000 4.933 4.495 5.022 0.022 13 0 "[ . 1 . 2]" 1
578 1 20 THR H 1 44 CYS HB2 0.000 . 5.000 4.746 3.834 5.006 0.006 18 0 "[ . 1 . 2]" 1
579 1 20 THR HB 1 44 CYS H 0.000 . 5.000 4.114 3.284 4.935 . 0 0 "[ . 1 . 2]" 1
580 1 20 THR HB 1 44 CYS QB 0.000 . 5.880 3.994 2.989 4.717 . 0 0 "[ . 1 . 2]" 1
581 1 20 THR MG 1 21 VAL QG 0.000 . 8.760 4.050 3.716 4.391 . 0 0 "[ . 1 . 2]" 1
582 1 20 THR MG 1 46 LYS H 0.000 . 6.100 4.978 4.509 5.144 . 0 0 "[ . 1 . 2]" 1
583 1 21 VAL HA 1 22 ASP QB 0.000 . 5.880 4.172 3.920 4.472 . 0 0 "[ . 1 . 2]" 1
584 1 21 VAL QG 1 22 ASP QB 0.000 . 8.540 4.131 3.930 4.374 . 0 0 "[ . 1 . 2]" 1
585 1 21 VAL QG 1 23 LEU QB 0.000 . 8.540 4.446 3.704 4.948 . 0 0 "[ . 1 . 2]" 1
586 1 21 VAL QG 1 23 LEU QD 0.000 . 10.330 2.538 1.914 3.179 . 0 0 "[ . 1 . 2]" 1
587 1 21 VAL QG 1 40 ILE MG 0.000 . 8.760 4.494 3.717 5.124 . 0 0 "[ . 1 . 2]" 1
588 1 21 VAL QG 1 42 ASP H 0.000 . 7.660 2.785 1.842 4.014 . 0 0 "[ . 1 . 2]" 1
589 1 22 ASP H 1 42 ASP H 0.000 . 5.000 3.428 2.441 4.419 . 0 0 "[ . 1 . 2]" 1
590 1 22 ASP HB3 1 23 LEU H 0.000 . 5.000 3.847 2.105 4.269 . 0 0 "[ . 1 . 2]" 1
591 1 22 ASP HB2 1 23 LEU H 0.000 . 5.000 4.422 2.145 4.691 . 0 0 "[ . 1 . 2]" 1
592 1 23 LEU QD 1 24 GLY H 0.000 . 7.670 3.257 2.166 4.554 . 0 0 "[ . 1 . 2]" 1
593 1 23 LEU QD 1 37 TYR CG 0.000 . 9.870 6.882 6.474 7.259 . 0 0 "[ . 1 . 2]" 1
594 1 23 LEU QD 1 37 TYR QD 0.000 . 9.870 5.274 4.777 5.687 . 0 0 "[ . 1 . 2]" 1
595 1 24 GLY H 1 41 ALA MB 0.000 . 6.100 4.491 3.792 5.016 . 0 0 "[ . 1 . 2]" 1
596 1 26 CYS H 1 42 ASP HB3 0.000 . 5.000 4.685 3.288 5.006 0.006 2 0 "[ . 1 . 2]" 1
597 1 26 CYS H 1 42 ASP HB2 0.000 . 5.000 4.292 3.289 5.005 0.005 12 0 "[ . 1 . 2]" 1
598 1 27 ASN QB 1 28 ALA MB 0.000 . 6.980 3.796 3.460 4.187 . 0 0 "[ . 1 . 2]" 1
599 1 28 ALA H 1 30 TRP H 0.000 . 5.000 4.857 4.327 5.005 0.005 7 0 "[ . 1 . 2]" 1
600 1 28 ALA MB 1 30 TRP H 0.000 . 6.100 4.328 4.108 4.786 . 0 0 "[ . 1 . 2]" 1
601 1 29 GLY H 1 47 LYS CD 0.000 . 6.090 5.738 5.137 6.093 0.003 19 0 "[ . 1 . 2]" 1
602 1 29 GLY H 1 47 LYS QD 0.000 . 5.900 4.775 3.992 5.108 . 0 0 "[ . 1 . 2]" 1
603 1 29 GLY HA3 1 30 TRP HD1 0.000 . 5.000 3.446 2.844 3.880 . 0 0 "[ . 1 . 2]" 1
604 1 29 GLY HA2 1 30 TRP HD1 0.000 . 5.000 4.675 4.164 4.925 . 0 0 "[ . 1 . 2]" 1
605 1 30 TRP H 1 46 LYS HA 0.000 . 5.000 4.952 4.730 5.005 0.005 4 0 "[ . 1 . 2]" 1
606 1 30 TRP HA 1 45 ARG H 0.000 . 5.000 4.781 4.031 5.001 0.001 17 0 "[ . 1 . 2]" 1
607 1 30 TRP HA 1 46 LYS HA 0.000 . 5.000 2.243 1.890 2.539 . 0 0 "[ . 1 . 2]" 1
608 1 30 TRP HA 1 47 LYS H 0.000 . 5.000 2.351 1.867 3.237 . 0 0 "[ . 1 . 2]" 1
609 1 30 TRP HE3 1 44 CYS QB 0.000 . 5.880 2.435 1.873 3.045 . 0 0 "[ . 1 . 2]" 1
610 1 30 TRP HZ3 1 44 CYS QB 0.000 . 5.880 4.208 3.531 5.011 . 0 0 "[ . 1 . 2]" 1
611 1 30 TRP HZ2 1 46 LYS CE 0.000 . 6.090 4.225 3.057 5.650 . 0 0 "[ . 1 . 2]" 1
612 1 30 TRP HZ2 1 46 LYS QE 0.000 . 5.900 3.590 2.401 4.971 . 0 0 "[ . 1 . 2]" 1
613 1 31 GLU H 1 44 CYS QB 0.000 . 5.880 3.628 3.207 4.273 . 0 0 "[ . 1 . 2]" 1
614 1 31 GLU H 1 47 LYS HA 0.000 . 5.000 4.402 3.594 5.003 0.003 8 0 "[ . 1 . 2]" 1
615 1 32 LYS H 1 32 LYS QG . . 5.000 3.909 3.706 4.106 . 0 0 "[ . 1 . 2]" 1
616 1 32 LYS H 1 45 ARG H 0.000 . 5.000 4.453 4.192 4.948 . 0 0 "[ . 1 . 2]" 1
617 1 32 LYS HA 1 33 CYS QB 0.000 . 5.880 4.198 3.949 4.577 . 0 0 "[ . 1 . 2]" 1
618 1 32 LYS HA 1 45 ARG H 0.000 . 5.000 3.399 3.042 3.936 . 0 0 "[ . 1 . 2]" 1
619 1 32 LYS HB3 1 44 CYS HA 0.000 . 5.000 4.998 4.962 5.023 0.023 6 0 "[ . 1 . 2]" 1
620 1 32 LYS HB2 1 44 CYS HA 0.000 . 5.000 4.556 4.106 5.013 0.013 17 0 "[ . 1 . 2]" 1
621 1 32 LYS QB 1 33 CYS H 0.000 . 5.880 3.661 3.205 3.879 . 0 0 "[ . 1 . 2]" 1
622 1 32 LYS QG 1 35 SER HA 0.000 . 5.880 3.688 3.066 4.399 . 0 0 "[ . 1 . 2]" 1
623 1 32 LYS QD 1 34 ALA H 0.000 . 5.880 4.392 3.282 5.153 . 0 0 "[ . 1 . 2]" 1
624 1 32 LYS QE 1 34 ALA H 0.000 . 5.880 4.318 3.457 5.246 . 0 0 "[ . 1 . 2]" 1
625 1 33 CYS H 1 34 ALA MB 0.000 . 6.100 3.889 3.648 4.175 . 0 0 "[ . 1 . 2]" 1
626 1 33 CYS H 1 43 CYS H 0.000 . 5.000 5.018 4.968 5.105 0.105 2 0 "[ . 1 . 2]" 1
627 1 33 CYS H 1 44 CYS H 0.000 . 5.000 4.784 4.474 5.006 0.006 7 0 "[ . 1 . 2]" 1
628 1 33 CYS H 1 44 CYS HA 0.000 . 5.000 2.490 1.852 3.497 . 0 0 "[ . 1 . 2]" 1
629 1 33 CYS H 1 44 CYS QB 0.000 . 5.880 4.565 3.812 5.239 . 0 0 "[ . 1 . 2]" 1
630 1 33 CYS HA 1 45 ARG H 0.000 . 5.000 5.000 4.925 5.038 0.038 4 0 "[ . 1 . 2]" 1
631 1 33 CYS QB 1 45 ARG H 0.000 . 5.880 3.388 2.916 4.620 . 0 0 "[ . 1 . 2]" 1
632 1 33 CYS QB 1 45 ARG HE 0.000 . 5.880 4.101 2.529 5.229 . 0 0 "[ . 1 . 2]" 1
633 1 34 ALA MB 1 36 TYR H 0.000 . 6.100 3.123 2.407 4.337 . 0 0 "[ . 1 . 2]" 1
634 1 34 ALA MB 1 37 TYR QE 0.000 . 8.300 5.521 4.668 5.864 . 0 0 "[ . 1 . 2]" 1
635 1 34 ALA MB 1 37 TYR CZ 0.000 . 8.300 6.388 5.480 6.818 . 0 0 "[ . 1 . 2]" 1
636 1 34 ALA MB 1 42 ASP HA 0.000 . 6.100 4.681 3.512 4.970 . 0 0 "[ . 1 . 2]" 1
637 1 34 ALA MB 1 43 CYS H 0.000 . 6.100 3.845 3.005 4.947 . 0 0 "[ . 1 . 2]" 1
638 1 35 SER CB 1 36 TYR QB 0.000 . 6.970 3.982 3.872 4.204 . 0 0 "[ . 1 . 2]" 1
639 1 35 SER QB 1 36 TYR QB 0.000 . 6.780 3.357 3.076 3.881 . 0 0 "[ . 1 . 2]" 1
640 1 36 TYR H 1 37 TYR H 0.000 . 5.000 4.002 3.067 4.658 . 0 0 "[ . 1 . 2]" 1
641 1 36 TYR HB3 1 37 TYR H 0.000 . 5.000 2.777 1.926 4.401 . 0 0 "[ . 1 . 2]" 1
642 1 36 TYR HB2 1 37 TYR H 0.000 . 5.000 3.798 3.361 4.683 . 0 0 "[ . 1 . 2]" 1
643 1 36 TYR CG 1 37 TYR H 0.000 . 7.200 2.970 2.335 4.554 . 0 0 "[ . 1 . 2]" 1
644 1 36 TYR CG 1 38 THR HA 0.000 . 7.200 6.195 5.704 6.495 . 0 0 "[ . 1 . 2]" 1
645 1 36 TYR CG 1 41 ALA MB 0.000 . 8.300 6.884 6.845 6.902 . 0 0 "[ . 1 . 2]" 1
646 1 36 TYR QD 1 37 TYR H 0.000 . 7.200 2.765 2.050 4.316 . 0 0 "[ . 1 . 2]" 1
647 1 36 TYR QD 1 38 THR HA 0.000 . 7.200 4.996 4.333 5.673 . 0 0 "[ . 1 . 2]" 1
648 1 36 TYR QD 1 41 ALA MB 0.000 . 8.300 6.032 5.176 6.294 . 0 0 "[ . 1 . 2]" 1
649 1 36 TYR QE 1 41 ALA MB 0.000 . 8.300 5.616 4.470 6.085 . 0 0 "[ . 1 . 2]" 1
650 1 36 TYR CZ 1 41 ALA MB 0.000 . 8.300 6.390 6.164 6.765 . 0 0 "[ . 1 . 2]" 1
651 1 37 TYR QB 1 42 ASP HA 0.000 . 5.880 1.916 1.767 2.302 0.013 17 0 "[ . 1 . 2]" 1
652 1 37 TYR CG 1 38 THR H 0.000 . 7.200 2.568 2.445 3.005 . 0 0 "[ . 1 . 2]" 1
653 1 37 TYR CG 1 38 THR HA 0.000 . 7.200 4.432 4.191 4.660 . 0 0 "[ . 1 . 2]" 1
654 1 37 TYR QD 1 38 THR H 0.000 . 7.200 2.552 2.021 3.155 . 0 0 "[ . 1 . 2]" 1
655 1 37 TYR QD 1 38 THR HA 0.000 . 7.200 4.321 4.161 4.502 . 0 0 "[ . 1 . 2]" 1
656 1 37 TYR QE 1 38 THR H 0.000 . 7.200 4.194 3.945 4.755 . 0 0 "[ . 1 . 2]" 1
657 1 37 TYR QE 1 41 ALA H 0.000 . 7.200 5.885 5.411 6.299 . 0 0 "[ . 1 . 2]" 1
658 1 37 TYR CZ 1 38 THR H 0.000 . 7.200 4.551 4.359 5.113 . 0 0 "[ . 1 . 2]" 1
659 1 37 TYR CZ 1 41 ALA H 0.000 . 7.200 7.115 6.813 7.225 0.025 16 0 "[ . 1 . 2]" 1
660 1 38 THR H 1 41 ALA MB 0.000 . 6.100 3.140 2.379 3.897 . 0 0 "[ . 1 . 2]" 1
661 1 38 THR HA 1 39 ILE QG 0.000 . 5.900 4.049 3.735 4.621 . 0 0 "[ . 1 . 2]" 1
662 1 38 THR HB 1 39 ILE H 0.000 . 5.000 3.494 2.523 3.726 . 0 0 "[ . 1 . 2]" 1
663 1 38 THR MG 1 39 ILE MG 0.000 . 7.200 4.712 4.419 4.909 . 0 0 "[ . 1 . 2]" 1
664 1 38 THR MG 1 41 ALA H 0.000 . 6.100 2.157 1.819 3.939 . 0 0 "[ . 1 . 2]" 1
665 1 38 THR MG 1 41 ALA MB 0.000 . 7.200 1.825 1.586 2.965 0.194 6 0 "[ . 1 . 2]" 1
666 1 39 ILE H 1 40 ILE MG 0.000 . 6.100 4.535 3.851 5.190 . 0 0 "[ . 1 . 2]" 1
667 1 39 ILE HA 1 41 ALA H 0.000 . 5.000 4.252 4.070 4.776 . 0 0 "[ . 1 . 2]" 1
668 1 39 ILE MG 1 40 ILE H 0.000 . 6.100 3.730 3.031 3.900 . 0 0 "[ . 1 . 2]" 1
669 1 39 ILE MG 1 41 ALA H 0.000 . 6.100 4.982 4.563 5.046 . 0 0 "[ . 1 . 2]" 1
670 1 40 ILE H 1 41 ALA MB 0.000 . 6.100 3.472 3.237 3.535 . 0 0 "[ . 1 . 2]" 1
671 1 40 ILE QG 1 41 ALA H 0.000 . 5.900 4.654 4.229 4.940 . 0 0 "[ . 1 . 2]" 1
672 1 41 ALA H 1 42 ASP H 0.000 . 5.000 4.399 4.293 4.619 . 0 0 "[ . 1 . 2]" 1
673 1 42 ASP H 1 43 CYS H 0.000 . 5.000 3.861 1.862 4.508 . 0 0 "[ . 1 . 2]" 1
674 1 42 ASP QB 1 43 CYS QB 0.000 . 6.750 4.362 4.008 4.922 . 0 0 "[ . 1 . 2]" 1
675 1 43 CYS QB 1 44 CYS H 0.000 . 5.880 3.826 3.558 4.028 . 0 0 "[ . 1 . 2]" 1
676 1 44 CYS H 1 45 ARG H 0.000 . 5.000 4.522 4.393 4.595 . 0 0 "[ . 1 . 2]" 1
677 1 44 CYS HA 1 45 ARG QB 0.000 . 5.880 4.041 3.928 4.173 . 0 0 "[ . 1 . 2]" 1
678 1 44 CYS HB3 1 45 ARG H 0.000 . 5.000 2.998 2.054 3.939 . 0 0 "[ . 1 . 2]" 1
679 1 44 CYS HB2 1 45 ARG H 0.000 . 5.000 4.115 3.060 4.589 . 0 0 "[ . 1 . 2]" 1
680 1 45 ARG HA 1 45 ARG HE 0.000 . 5.000 4.748 2.764 5.008 0.008 19 0 "[ . 1 . 2]" 1
681 1 45 ARG CG 1 46 LYS H 0.000 . 6.090 3.806 3.020 4.279 . 0 0 "[ . 1 . 2]" 1
682 1 45 ARG QG 1 46 LYS H 0.000 . 5.900 2.988 2.332 3.939 . 0 0 "[ . 1 . 2]" 1
683 1 46 LYS HG3 1 47 LYS H 0.000 . 5.000 4.042 2.493 4.988 . 0 0 "[ . 1 . 2]" 1
684 1 46 LYS HG2 1 47 LYS H 0.000 . 5.000 3.628 2.139 4.907 . 0 0 "[ . 1 . 2]" 1
685 1 47 LYS H 1 47 LYS HG3 0.000 . 5.000 3.190 2.085 4.133 . 0 0 "[ . 1 . 2]" 1
686 1 47 LYS H 1 47 LYS HG2 0.000 . 5.000 3.228 2.139 4.662 . 0 0 "[ . 1 . 2]" 1
687 1 47 LYS CD 1 47 LYS H 0.000 . 6.090 4.216 3.458 4.832 . 0 0 "[ . 1 . 2]" 1
688 1 47 LYS H 1 47 LYS QD 0.000 . 5.900 3.872 2.996 4.655 . 0 0 "[ . 1 . 2]" 1
689 1 47 LYS H 1 48 LYS H 0.000 . 5.000 4.161 3.258 4.682 . 0 0 "[ . 1 . 2]" 1
690 1 47 LYS QB 1 48 LYS H 0.000 . 5.880 3.224 2.256 3.982 . 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 8
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 118.708
_Distance_constraint_stats_list.Viol_max 0.065
_Distance_constraint_stats_list.Viol_rms 0.0290
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0371
_Distance_constraint_stats_list.Viol_average_violations_only 0.0594
_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 3 CYS 2.439 0.065 15 0 "[ . 1 . 2]"
1 5 CYS 1.073 0.056 8 0 "[ . 1 . 2]"
1 26 CYS 2.424 0.062 17 0 "[ . 1 . 2]"
1 33 CYS 1.073 0.056 8 0 "[ . 1 . 2]"
1 43 CYS 2.439 0.065 15 0 "[ . 1 . 2]"
1 44 CYS 2.424 0.062 17 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 3 CYS SG 1 43 CYS SG 2.020 . 2.120 2.025 2.024 2.026 . 0 0 "[ . 1 . 2]" 2
2 1 3 CYS CB 1 43 CYS SG 3.200 3.100 3.300 3.039 3.035 3.049 0.065 15 0 "[ . 1 . 2]" 2
3 1 3 CYS SG 1 43 CYS CB 3.200 3.100 3.300 3.039 3.036 3.042 0.064 7 0 "[ . 1 . 2]" 2
4 1 5 CYS SG 1 33 CYS SG 2.020 . 2.120 2.024 2.023 2.025 . 0 0 "[ . 1 . 2]" 2
5 1 5 CYS CB 1 33 CYS SG 3.200 3.100 3.300 3.046 3.044 3.048 0.056 8 0 "[ . 1 . 2]" 2
6 1 26 CYS SG 1 44 CYS SG 2.020 . 2.120 2.025 2.024 2.026 . 0 0 "[ . 1 . 2]" 2
7 1 26 CYS CB 1 44 CYS SG 3.200 3.100 3.300 3.040 3.038 3.042 0.062 17 0 "[ . 1 . 2]" 2
8 1 26 CYS SG 1 44 CYS CB 3.200 3.100 3.300 3.039 3.038 3.040 0.062 7 0 "[ . 1 . 2]" 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 6
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 1.403
_Distance_constraint_stats_list.Viol_max 0.009
_Distance_constraint_stats_list.Viol_rms 0.0018
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0044
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 20 THR 0.044 0.009 3 0 "[ . 1 . 2]"
1 31 GLU 0.026 0.009 2 0 "[ . 1 . 2]"
1 44 CYS 0.044 0.009 3 0 "[ . 1 . 2]"
1 45 ARG 0.026 0.009 2 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 31 GLU H 1 45 ARG O 0.000 . 2.200 2.155 2.103 2.209 0.009 2 0 "[ . 1 . 2]" 3
2 1 31 GLU N 1 45 ARG O 0.000 2.700 3.200 3.032 2.846 3.179 . 0 0 "[ . 1 . 2]" 3
3 1 31 GLU O 1 45 ARG H 0.000 . 2.200 2.119 2.094 2.191 . 0 0 "[ . 1 . 2]" 3
4 1 31 GLU O 1 45 ARG N 0.000 2.700 3.200 3.026 2.837 3.078 . 0 0 "[ . 1 . 2]" 3
5 1 20 THR O 1 44 CYS H 0.000 . 2.200 2.175 2.101 2.209 0.009 3 0 "[ . 1 . 2]" 3
6 1 20 THR O 1 44 CYS N 0.000 2.700 3.200 3.030 2.797 3.150 . 0 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 12:49:22 PM GMT (wattos1)