Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
527089 | 2lk1 RC | 17970 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lk1
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 289
_Distance_constraint_stats_list.Viol_count 948
_Distance_constraint_stats_list.Viol_total 3237.889
_Distance_constraint_stats_list.Viol_max 0.888
_Distance_constraint_stats_list.Viol_rms 0.0894
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0280
_Distance_constraint_stats_list.Viol_average_violations_only 0.1708
_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 2 LYS 8.273 0.822 18 3 "[ - . 1 * . + 2]"
1 3 PHE 6.941 0.313 16 0 "[ . 1 . 2]"
1 4 GLU 5.988 0.332 13 0 "[ . 1 . 2]"
1 5 ASP 11.325 0.501 19 1 "[ . 1 . +2]"
1 6 TRP 38.147 0.696 3 8 "[ *+ ** 1 *** -2]"
1 7 LEU 9.459 0.394 8 0 "[ . 1 . 2]"
1 8 CYS 11.019 0.684 16 2 "[ . 1 -+ 2]"
1 9 ASN 2.843 0.241 3 0 "[ . 1 . 2]"
1 10 LYS 0.734 0.353 5 0 "[ . 1 . 2]"
1 11 CYS 0.060 0.060 7 0 "[ . 1 . 2]"
1 12 CYS 0.056 0.056 18 0 "[ . 1 . 2]"
1 13 LEU 21.485 0.888 11 15 "[ **** ****+-**. ** *]"
1 14 ASN 2.223 0.394 8 0 "[ . 1 . 2]"
1 15 ASN 1.166 0.449 15 0 "[ . 1 . 2]"
1 16 PHE 15.846 0.788 15 3 "[ . 1 -+ * 2]"
1 17 ARG 8.891 0.538 14 1 "[ . 1 +. 2]"
1 18 LYS 11.115 0.788 15 2 "[ . 1 + - 2]"
1 19 ARG 14.897 0.477 13 0 "[ . 1 . 2]"
1 20 LEU 3.887 0.319 15 0 "[ . 1 . 2]"
1 21 LYS 3.737 0.477 13 0 "[ . 1 . 2]"
1 22 CYS 10.508 0.636 15 7 "[ * ** 1 -+* *2]"
1 23 PHE 1.702 0.280 14 0 "[ . 1 . 2]"
1 24 ARG 26.100 0.888 11 15 "[ **** ****+-**. ** *]"
1 25 CYS 2.360 0.189 15 0 "[ . 1 . 2]"
1 26 GLY 6.145 0.427 19 0 "[ . 1 . 2]"
1 27 ALA 7.133 0.542 19 1 "[ . 1 . +2]"
1 28 ASP 5.911 0.207 2 0 "[ . 1 . 2]"
1 29 LYS 24.686 0.696 3 4 "[ *+ . 1 *- 2]"
1 30 PHE 14.270 0.463 11 0 "[ . 1 . 2]"
1 31 ASP 1.657 0.345 16 0 "[ . 1 . 2]"
2 1 AQN 2.368 0.293 19 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 2 LYS H 1 2 LYS HB2 . . 2.880 2.903 2.536 3.702 0.822 18 3 "[ * . 1 - . + 2]" 1
2 1 2 LYS H 1 2 LYS HB3 . . 3.030 2.647 2.414 3.683 0.653 12 3 "[ - . 1 + . * 2]" 1
3 1 2 LYS H 1 2 LYS QG . . 4.040 4.062 3.954 4.322 0.282 12 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 3 PHE H . . 4.030 4.009 2.997 4.341 0.311 3 0 "[ . 1 . 2]" 1
5 1 2 LYS HA 1 2 LYS HB2 . . 2.400 2.417 2.348 2.513 0.113 3 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 2 LYS QD . . 4.340 3.818 3.379 4.286 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS HA 1 3 PHE H . . 2.870 2.378 2.296 2.468 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS HB2 1 3 PHE H . . 4.840 4.641 4.473 4.732 . 0 0 "[ . 1 . 2]" 1
9 1 3 PHE H 1 3 PHE HB2 . . 3.720 2.875 2.430 3.747 0.027 19 0 "[ . 1 . 2]" 1
10 1 3 PHE H 1 3 PHE QB . . 3.000 2.614 2.275 3.060 0.060 18 0 "[ . 1 . 2]" 1
11 1 3 PHE H 1 3 PHE HB3 . . 3.720 3.430 2.631 3.723 0.003 5 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 4 GLU H . . 3.500 3.459 2.875 3.813 0.313 16 0 "[ . 1 . 2]" 1
13 1 3 PHE HA 1 4 GLU H . . 2.680 2.661 2.512 2.906 0.226 19 0 "[ . 1 . 2]" 1
14 1 3 PHE QB 1 4 GLU H . . 3.940 4.048 3.986 4.176 0.236 19 0 "[ . 1 . 2]" 1
15 1 3 PHE HB2 1 4 GLU H . . 4.770 4.569 4.447 4.702 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE HB3 1 4 GLU H . . 4.770 4.531 4.377 4.768 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE QD 1 4 GLU H . . 6.720 4.871 4.599 5.011 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLU H 1 4 GLU QG . . 4.270 4.001 2.264 4.425 0.155 19 0 "[ . 1 . 2]" 1
19 1 4 GLU H 1 17 ARG QB . . 4.670 3.181 2.355 4.733 0.063 19 0 "[ . 1 . 2]" 1
20 1 4 GLU HA 1 4 GLU QG . . 3.560 2.475 2.249 3.386 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLU HA 1 5 ASP H . . 2.510 2.429 2.273 2.679 0.169 13 0 "[ . 1 . 2]" 1
22 1 4 GLU QB 1 5 ASP H . . 4.510 3.949 2.514 4.145 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLU QG 1 5 ASP H . . 3.890 3.699 2.420 4.222 0.332 13 0 "[ . 1 . 2]" 1
24 1 5 ASP H 1 5 ASP HB2 . . 3.510 3.285 2.383 3.634 0.124 2 0 "[ . 1 . 2]" 1
25 1 5 ASP H 1 5 ASP QB . . 2.710 2.515 2.350 2.646 . 0 0 "[ . 1 . 2]" 1
26 1 5 ASP H 1 5 ASP HB3 . . 3.510 2.879 2.489 3.614 0.104 10 0 "[ . 1 . 2]" 1
27 1 5 ASP H 1 6 TRP H . . 4.630 4.738 4.488 4.777 0.147 16 0 "[ . 1 . 2]" 1
28 1 5 ASP H 1 17 ARG QB . . 4.070 3.581 3.168 4.151 0.081 17 0 "[ . 1 . 2]" 1
29 1 5 ASP HA 1 6 TRP H . . 2.550 2.507 2.426 2.662 0.112 17 0 "[ . 1 . 2]" 1
30 1 5 ASP HA 1 6 TRP HD1 . . 3.750 3.191 2.684 3.566 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASP HA 1 17 ARG H . . 3.170 2.777 2.650 3.000 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASP HA 1 17 ARG HA . . 3.600 3.129 2.906 3.652 0.052 19 0 "[ . 1 . 2]" 1
33 1 5 ASP QB 1 6 TRP H . . 2.880 2.510 2.338 2.605 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASP QB 1 14 ASN QD . . 4.240 2.750 2.189 3.947 . 0 0 "[ . 1 . 2]" 1
35 1 5 ASP QB 1 15 ASN H . . 4.080 3.512 2.815 4.267 0.187 19 0 "[ . 1 . 2]" 1
36 1 5 ASP HB2 1 6 TRP H . . 3.480 2.899 2.398 3.981 0.501 19 1 "[ . 1 . +2]" 1
37 1 5 ASP HB3 1 6 TRP H . . 3.480 3.401 2.373 3.891 0.411 15 0 "[ . 1 . 2]" 1
38 1 6 TRP H 1 6 TRP HD1 . . 3.310 2.964 2.568 3.295 . 0 0 "[ . 1 . 2]" 1
39 1 6 TRP H 1 15 ASN H . . 3.590 2.936 2.577 3.254 . 0 0 "[ . 1 . 2]" 1
40 1 6 TRP HA 1 6 TRP HB2 . . 2.750 2.548 2.516 2.568 . 0 0 "[ . 1 . 2]" 1
41 1 6 TRP HA 1 6 TRP HB3 . . 2.640 2.410 2.374 2.475 . 0 0 "[ . 1 . 2]" 1
42 1 6 TRP HA 1 6 TRP HD1 . . 4.190 4.255 4.134 4.327 0.137 16 0 "[ . 1 . 2]" 1
43 1 6 TRP HA 1 7 LEU H . . 2.450 2.426 2.349 2.573 0.123 18 0 "[ . 1 . 2]" 1
44 1 6 TRP HB2 1 6 TRP HD1 . . 3.820 3.768 3.716 3.821 0.001 19 0 "[ . 1 . 2]" 1
45 1 6 TRP HB2 1 6 TRP HE3 . . 2.830 2.821 2.739 2.945 0.115 15 0 "[ . 1 . 2]" 1
46 1 6 TRP HB2 1 7 LEU H . . 3.160 2.597 2.404 2.894 . 0 0 "[ . 1 . 2]" 1
47 1 6 TRP HB3 1 6 TRP HD1 . . 3.020 2.571 2.513 2.648 . 0 0 "[ . 1 . 2]" 1
48 1 6 TRP HB3 1 7 LEU H . . 3.650 3.819 3.703 4.001 0.351 19 0 "[ . 1 . 2]" 1
49 1 6 TRP HB3 1 29 LYS QE . . 3.890 2.751 2.419 3.279 . 0 0 "[ . 1 . 2]" 1
50 1 6 TRP HD1 1 17 ARG HA . . 2.590 2.301 2.236 2.380 . 0 0 "[ . 1 . 2]" 1
51 1 6 TRP HD1 1 17 ARG QB . . 3.960 3.708 3.120 4.016 0.056 7 0 "[ . 1 . 2]" 1
52 1 6 TRP HD1 1 29 LYS QE . . 3.240 3.209 2.783 3.511 0.271 19 0 "[ . 1 . 2]" 1
53 1 6 TRP HE1 1 19 ARG H . . 4.840 4.134 3.730 4.802 . 0 0 "[ . 1 . 2]" 1
54 1 6 TRP HE3 1 8 CYS HA . . 3.250 2.647 2.480 3.008 . 0 0 "[ . 1 . 2]" 1
55 1 6 TRP HE3 1 29 LYS HA . . 4.320 4.244 3.975 4.496 0.176 11 0 "[ . 1 . 2]" 1
56 1 6 TRP HE3 1 29 LYS QE . . 4.200 4.139 3.698 4.610 0.410 1 0 "[ . 1 . 2]" 1
57 1 6 TRP HE3 1 29 LYS QG . . 4.240 3.995 2.762 4.936 0.696 3 4 "[ *+ . 1 *- 2]" 1
58 1 6 TRP HH2 1 8 CYS QB . . 3.970 4.161 3.539 4.654 0.684 16 2 "[ . 1 -+ 2]" 1
59 1 6 TRP HH2 1 15 ASN QB . . 5.340 3.841 3.570 5.379 0.039 15 0 "[ . 1 . 2]" 1
60 1 6 TRP HH2 1 21 LYS HA . . 4.260 2.993 2.860 3.411 . 0 0 "[ . 1 . 2]" 1
61 1 6 TRP HH2 1 22 CYS H . . 3.130 2.724 2.568 2.920 . 0 0 "[ . 1 . 2]" 1
62 1 6 TRP HH2 1 22 CYS HA . . 3.390 2.596 2.441 2.701 . 0 0 "[ . 1 . 2]" 1
63 1 6 TRP HH2 1 22 CYS HB2 . . 3.540 2.673 2.469 2.926 . 0 0 "[ . 1 . 2]" 1
64 1 6 TRP HH2 1 22 CYS QB . . 2.950 2.636 2.444 2.872 . 0 0 "[ . 1 . 2]" 1
65 1 6 TRP HH2 1 22 CYS HB3 . . 3.540 4.018 3.923 4.176 0.636 15 6 "[ * ** 1 -+* 2]" 1
66 1 6 TRP HZ2 1 15 ASN QB . . 4.630 3.203 2.680 5.079 0.449 15 0 "[ . 1 . 2]" 1
67 1 6 TRP HZ2 1 19 ARG HB2 . . 3.680 3.555 3.314 3.819 0.139 15 0 "[ . 1 . 2]" 1
68 1 6 TRP HZ2 1 19 ARG QB . . 3.190 3.174 2.883 3.423 0.233 15 0 "[ . 1 . 2]" 1
69 1 6 TRP HZ2 1 19 ARG HB3 . . 3.680 3.583 3.169 3.888 0.208 14 0 "[ . 1 . 2]" 1
70 1 6 TRP HZ2 1 20 LEU HA . . 4.300 3.839 3.469 4.251 . 0 0 "[ . 1 . 2]" 1
71 1 6 TRP HZ2 1 22 CYS H . . 4.750 4.320 4.073 4.565 . 0 0 "[ . 1 . 2]" 1
72 1 6 TRP HZ2 1 22 CYS HA . . 5.400 3.477 3.001 3.765 . 0 0 "[ . 1 . 2]" 1
73 1 6 TRP HZ2 1 29 LYS QG . . 4.380 3.774 3.048 4.286 . 0 0 "[ . 1 . 2]" 1
74 1 6 TRP HZ3 1 8 CYS HA . . 2.710 2.318 2.263 2.372 . 0 0 "[ . 1 . 2]" 1
75 1 6 TRP HZ3 1 8 CYS QB . . 3.010 2.598 2.461 2.800 . 0 0 "[ . 1 . 2]" 1
76 1 6 TRP HZ3 1 9 ASN H . . 4.420 4.069 3.884 4.335 . 0 0 "[ . 1 . 2]" 1
77 1 7 LEU H 1 7 LEU QB . . 3.460 2.368 2.292 2.488 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU H 1 7 LEU HG . . 5.500 4.524 4.177 4.647 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU H 1 8 CYS H . . 4.280 4.515 4.116 4.639 0.359 6 0 "[ . 1 . 2]" 1
80 1 7 LEU HA 1 7 LEU MD1 . . 4.600 2.999 2.266 3.796 . 0 0 "[ . 1 . 2]" 1
81 1 7 LEU HA 1 7 LEU QD . . 4.020 2.661 2.250 3.132 . 0 0 "[ . 1 . 2]" 1
82 1 7 LEU HA 1 7 LEU MD2 . . 4.600 3.469 2.650 3.860 . 0 0 "[ . 1 . 2]" 1
83 1 7 LEU HA 1 7 LEU HG . . 3.780 2.389 2.243 2.608 . 0 0 "[ . 1 . 2]" 1
84 1 7 LEU HA 1 8 CYS H . . 2.510 2.296 2.256 2.355 . 0 0 "[ . 1 . 2]" 1
85 1 7 LEU HA 1 14 ASN HA . . 5.500 2.306 2.195 2.533 . 0 0 "[ . 1 . 2]" 1
86 1 7 LEU HA 1 15 ASN H . . 4.740 3.398 2.916 3.719 . 0 0 "[ . 1 . 2]" 1
87 1 7 LEU QB 1 8 CYS H . . 4.430 3.703 2.848 4.079 . 0 0 "[ . 1 . 2]" 1
88 1 7 LEU QD 1 8 CYS H . . 4.590 3.370 2.606 3.966 . 0 0 "[ . 1 . 2]" 1
89 1 7 LEU QD 1 13 LEU HA . . 4.500 3.950 3.325 4.471 . 0 0 "[ . 1 . 2]" 1
90 1 7 LEU QD 1 14 ASN HA . . 4.300 2.953 2.245 3.762 . 0 0 "[ . 1 . 2]" 1
91 1 7 LEU QD 1 14 ASN QD . . 5.270 3.759 2.169 5.664 0.394 8 0 "[ . 1 . 2]" 1
92 1 7 LEU MD1 1 13 LEU HA . . 5.830 4.561 3.465 5.480 . 0 0 "[ . 1 . 2]" 1
93 1 7 LEU MD1 1 14 ASN HA . . 4.960 3.117 2.252 4.469 . 0 0 "[ . 1 . 2]" 1
94 1 7 LEU MD2 1 13 LEU HA . . 5.830 4.634 3.388 5.405 . 0 0 "[ . 1 . 2]" 1
95 1 7 LEU MD2 1 14 ASN HA . . 4.960 4.558 3.529 5.070 0.110 16 0 "[ . 1 . 2]" 1
96 1 7 LEU HG 1 8 CYS H . . 3.970 3.204 2.546 4.144 0.174 18 0 "[ . 1 . 2]" 1
97 1 8 CYS H 1 8 CYS QB . . 2.720 2.242 2.215 2.286 . 0 0 "[ . 1 . 2]" 1
98 1 8 CYS H 1 12 CYS HA . . 4.720 3.775 3.051 4.776 0.056 18 0 "[ . 1 . 2]" 1
99 1 8 CYS H 1 14 ASN HA . . 3.780 3.653 3.266 4.078 0.298 16 0 "[ . 1 . 2]" 1
100 1 8 CYS HA 1 9 ASN H . . 2.680 2.386 2.280 2.461 . 0 0 "[ . 1 . 2]" 1
101 1 8 CYS QB 1 11 CYS H . . 4.460 2.833 2.535 3.126 . 0 0 "[ . 1 . 2]" 1
102 1 8 CYS QB 1 12 CYS H . . 4.100 2.829 2.445 3.423 . 0 0 "[ . 1 . 2]" 1
103 1 9 ASN H 1 9 ASN HB2 . . 3.510 2.614 2.262 3.751 0.241 3 0 "[ . 1 . 2]" 1
104 1 9 ASN H 1 9 ASN HB3 . . 3.510 3.105 2.691 3.622 0.112 10 0 "[ . 1 . 2]" 1
105 1 9 ASN H 1 10 LYS H . . 2.920 2.762 2.344 2.947 0.027 4 0 "[ . 1 . 2]" 1
106 1 9 ASN HA 1 9 ASN HB2 . . 2.910 2.783 2.469 3.076 0.166 10 0 "[ . 1 . 2]" 1
107 1 9 ASN HA 1 9 ASN QB . . 2.540 2.507 2.173 2.614 0.074 13 0 "[ . 1 . 2]" 1
108 1 9 ASN HA 1 9 ASN HB3 . . 2.910 2.873 2.408 3.061 0.151 14 0 "[ . 1 . 2]" 1
109 1 9 ASN QB 1 9 ASN QD . . 2.990 2.335 2.225 2.677 . 0 0 "[ . 1 . 2]" 1
110 1 10 LYS H 1 11 CYS H . . 3.430 2.379 2.256 2.839 . 0 0 "[ . 1 . 2]" 1
111 1 10 LYS HA 1 10 LYS HD2 . . 4.290 3.348 2.267 4.269 . 0 0 "[ . 1 . 2]" 1
112 1 10 LYS HA 1 10 LYS QD . . 3.610 2.753 2.235 3.946 0.336 5 0 "[ . 1 . 2]" 1
113 1 10 LYS HA 1 10 LYS HD3 . . 4.290 3.322 2.492 4.643 0.353 5 0 "[ . 1 . 2]" 1
114 1 10 LYS QB 1 10 LYS HD2 . . 3.850 2.730 2.311 3.471 . 0 0 "[ . 1 . 2]" 1
115 1 10 LYS QB 1 10 LYS HD3 . . 3.850 2.749 2.292 3.545 . 0 0 "[ . 1 . 2]" 1
116 1 10 LYS QB 1 11 CYS H . . 3.940 2.337 2.231 2.573 . 0 0 "[ . 1 . 2]" 1
117 1 11 CYS H 1 12 CYS H . . 3.180 2.485 2.399 2.631 . 0 0 "[ . 1 . 2]" 1
118 1 11 CYS QB 1 24 ARG HE . . 5.030 3.180 2.291 5.090 0.060 7 0 "[ . 1 . 2]" 1
119 1 13 LEU HA 1 13 LEU QD . . 3.640 2.513 2.199 3.125 . 0 0 "[ . 1 . 2]" 1
120 1 13 LEU HA 1 13 LEU HG . . 4.010 2.930 2.455 3.785 . 0 0 "[ . 1 . 2]" 1
121 1 13 LEU HA 1 14 ASN H . . 2.530 2.369 2.310 2.432 . 0 0 "[ . 1 . 2]" 1
122 1 13 LEU QB 1 14 ASN H . . 4.050 3.707 3.598 3.901 . 0 0 "[ . 1 . 2]" 1
123 1 13 LEU QD 1 14 ASN H . . 4.170 2.564 2.095 3.206 . 0 0 "[ . 1 . 2]" 1
124 1 13 LEU QD 1 23 PHE H . . 5.270 3.525 3.031 4.109 . 0 0 "[ . 1 . 2]" 1
125 1 13 LEU QD 1 23 PHE QB . . 3.700 3.448 3.100 3.940 0.240 17 0 "[ . 1 . 2]" 1
126 1 13 LEU QD 1 23 PHE QD . . 6.170 4.077 3.710 4.683 . 0 0 "[ . 1 . 2]" 1
127 1 13 LEU QD 1 23 PHE QE . . 6.200 5.569 5.250 6.178 . 0 0 "[ . 1 . 2]" 1
128 1 13 LEU QD 1 24 ARG H . . 4.000 4.351 3.689 4.657 0.657 10 6 "[ * . * + - . * *]" 1
129 1 13 LEU QD 1 24 ARG HA . . 5.210 4.287 3.952 4.935 . 0 0 "[ . 1 . 2]" 1
130 1 13 LEU QD 1 24 ARG QB . . 4.220 2.343 2.069 3.092 . 0 0 "[ . 1 . 2]" 1
131 1 13 LEU QD 1 24 ARG QD . . 4.300 3.276 2.151 3.903 . 0 0 "[ . 1 . 2]" 1
132 1 13 LEU QD 1 24 ARG QG . . 3.210 3.024 2.559 3.678 0.468 16 0 "[ . 1 . 2]" 1
133 1 13 LEU QD 2 1 AQN H1 . . 5.440 4.990 4.211 5.661 0.221 8 0 "[ . 1 . 2]" 1
134 1 13 LEU QD 2 1 AQN H5 . . 4.470 3.724 2.092 4.759 0.289 11 0 "[ . 1 . 2]" 1
135 1 13 LEU MD1 1 23 PHE QE . . 7.300 6.634 5.422 7.570 0.270 8 0 "[ . 1 . 2]" 1
136 1 13 LEU MD2 1 23 PHE QE . . 7.300 6.295 5.395 7.243 . 0 0 "[ . 1 . 2]" 1
137 1 13 LEU HG 1 14 ASN H . . 5.250 3.116 2.289 4.777 . 0 0 "[ . 1 . 2]" 1
138 1 13 LEU HG 1 24 ARG HE . . 3.910 4.355 2.456 4.798 0.888 11 11 "[ **** **1+ **. * -]" 1
139 1 14 ASN H 1 14 ASN HB2 . . 3.040 2.514 2.371 2.830 . 0 0 "[ . 1 . 2]" 1
140 1 14 ASN H 1 14 ASN HB3 . . 3.040 2.583 2.327 2.856 . 0 0 "[ . 1 . 2]" 1
141 1 14 ASN HA 1 15 ASN H . . 2.680 2.386 2.285 2.565 . 0 0 "[ . 1 . 2]" 1
142 1 14 ASN QB 1 14 ASN QD . . 2.800 2.303 2.231 2.443 . 0 0 "[ . 1 . 2]" 1
143 1 14 ASN HB2 1 14 ASN HD22 . . 4.060 3.789 3.550 4.126 0.066 11 0 "[ . 1 . 2]" 1
144 1 14 ASN HB3 1 14 ASN HD22 . . 4.060 3.752 3.527 4.172 0.112 5 0 "[ . 1 . 2]" 1
145 1 15 ASN H 1 15 ASN HB2 . . 3.860 2.796 2.540 3.805 . 0 0 "[ . 1 . 2]" 1
146 1 15 ASN H 1 15 ASN QB . . 3.390 2.710 2.499 3.215 . 0 0 "[ . 1 . 2]" 1
147 1 15 ASN H 1 15 ASN HB3 . . 3.860 3.801 3.467 4.025 0.165 14 0 "[ . 1 . 2]" 1
148 1 15 ASN HA 1 16 PHE H . . 2.720 2.429 2.362 2.533 . 0 0 "[ . 1 . 2]" 1
149 1 15 ASN HA 2 1 AQN H5 . . 5.500 3.610 2.941 4.342 . 0 0 "[ . 1 . 2]" 1
150 1 15 ASN QB 1 19 ARG QB . . 3.420 3.019 2.651 3.343 . 0 0 "[ . 1 . 2]" 1
151 1 16 PHE H 1 16 PHE HB2 . . 3.420 2.453 2.344 2.523 . 0 0 "[ . 1 . 2]" 1
152 1 16 PHE H 1 16 PHE QB . . 2.720 2.418 2.316 2.482 . 0 0 "[ . 1 . 2]" 1
153 1 16 PHE H 1 16 PHE HB3 . . 3.420 3.662 3.604 3.690 0.270 7 0 "[ . 1 . 2]" 1
154 1 16 PHE HA 1 17 ARG H . . 2.400 2.410 2.343 2.456 0.056 17 0 "[ . 1 . 2]" 1
155 1 16 PHE QB 1 17 ARG H . . 4.150 2.475 2.408 2.654 . 0 0 "[ . 1 . 2]" 1
156 1 16 PHE QB 1 19 ARG QG . . 3.670 2.529 2.142 4.090 0.420 17 0 "[ . 1 . 2]" 1
157 1 16 PHE QD 1 17 ARG H . . 5.460 3.324 2.796 4.070 . 0 0 "[ . 1 . 2]" 1
158 1 16 PHE QD 1 17 ARG QG . . 6.200 6.389 6.156 6.738 0.538 14 1 "[ . 1 +. 2]" 1
159 1 16 PHE QD 1 18 LYS H . . 6.090 4.437 4.013 4.975 . 0 0 "[ . 1 . 2]" 1
160 1 16 PHE QD 1 18 LYS QB . . 4.690 4.735 3.951 5.140 0.450 18 0 "[ . 1 . 2]" 1
161 1 16 PHE QD 1 18 LYS QD . . 5.920 4.550 2.908 5.683 . 0 0 "[ . 1 . 2]" 1
162 1 16 PHE QD 1 18 LYS QG . . 6.060 4.868 2.739 6.109 0.049 15 0 "[ . 1 . 2]" 1
163 1 16 PHE QD 1 19 ARG HG2 . . 5.760 4.156 3.389 5.002 . 0 0 "[ . 1 . 2]" 1
164 1 16 PHE QD 1 19 ARG QG . . 4.970 3.598 3.126 4.743 . 0 0 "[ . 1 . 2]" 1
165 1 16 PHE QD 1 19 ARG HG3 . . 5.760 4.037 3.497 5.888 0.128 17 0 "[ . 1 . 2]" 1
166 1 16 PHE QD 2 1 AQN H1 . . 5.500 2.726 2.488 3.362 . 0 0 "[ . 1 . 2]" 1
167 1 16 PHE QE 1 18 LYS QD . . 6.610 5.815 4.649 6.882 0.272 17 0 "[ . 1 . 2]" 1
168 1 16 PHE QE 1 18 LYS QG . . 6.970 6.478 4.570 7.758 0.788 15 2 "[ . 1 + - 2]" 1
169 1 16 PHE HE1 2 1 AQN H5 . . 5.500 5.196 4.825 5.793 0.293 19 0 "[ . 1 . 2]" 1
170 1 16 PHE HE2 2 1 AQN H13 . . 4.500 4.425 4.281 4.532 0.032 11 0 "[ . 1 . 2]" 1
171 1 17 ARG H 1 17 ARG HB2 . . 3.120 2.618 2.338 2.834 . 0 0 "[ . 1 . 2]" 1
172 1 17 ARG H 1 17 ARG HB3 . . 3.120 2.495 2.336 2.980 . 0 0 "[ . 1 . 2]" 1
173 1 17 ARG H 1 17 ARG QD . . 4.950 4.500 4.277 4.750 . 0 0 "[ . 1 . 2]" 1
174 1 17 ARG H 1 17 ARG HG2 . . 4.600 4.535 4.378 4.654 0.054 13 0 "[ . 1 . 2]" 1
175 1 17 ARG H 1 17 ARG QG . . 3.810 3.997 3.868 4.043 0.233 20 0 "[ . 1 . 2]" 1
176 1 17 ARG H 1 17 ARG HG3 . . 4.600 4.451 4.160 4.615 0.015 20 0 "[ . 1 . 2]" 1
177 1 17 ARG QB 1 17 ARG QD . . 3.100 2.347 2.140 2.882 . 0 0 "[ . 1 . 2]" 1
178 1 17 ARG QB 1 17 ARG QG . . 2.180 2.065 1.993 2.144 . 0 0 "[ . 1 . 2]" 1
179 1 17 ARG HB2 1 17 ARG QD . . 3.630 2.646 2.248 3.360 . 0 0 "[ . 1 . 2]" 1
180 1 17 ARG HB3 1 17 ARG QD . . 3.630 2.912 2.249 3.575 . 0 0 "[ . 1 . 2]" 1
181 1 17 ARG QG 1 18 LYS H . . 4.190 3.566 2.904 4.443 0.253 2 0 "[ . 1 . 2]" 1
182 1 18 LYS H 1 18 LYS QB . . 3.400 2.458 2.260 2.776 . 0 0 "[ . 1 . 2]" 1
183 1 18 LYS H 1 18 LYS QG . . 4.880 2.664 2.268 4.004 . 0 0 "[ . 1 . 2]" 1
184 1 18 LYS H 1 19 ARG H . . 3.660 2.904 2.743 3.085 . 0 0 "[ . 1 . 2]" 1
185 1 18 LYS HA 1 18 LYS QD . . 4.150 4.044 2.432 4.466 0.316 6 0 "[ . 1 . 2]" 1
186 1 18 LYS HA 1 18 LYS QG . . 3.770 2.753 2.327 3.498 . 0 0 "[ . 1 . 2]" 1
187 1 18 LYS HA 1 19 ARG H . . 3.460 3.631 3.607 3.665 0.205 15 0 "[ . 1 . 2]" 1
188 1 18 LYS QB 1 18 LYS QD . . 3.430 2.251 2.148 2.542 . 0 0 "[ . 1 . 2]" 1
189 1 18 LYS QB 1 18 LYS QE . . 3.820 3.384 2.232 3.798 . 0 0 "[ . 1 . 2]" 1
190 1 18 LYS QB 1 19 ARG H . . 4.150 3.023 2.481 3.769 . 0 0 "[ . 1 . 2]" 1
191 1 19 ARG H 1 19 ARG HB2 . . 3.570 2.470 2.332 2.543 . 0 0 "[ . 1 . 2]" 1
192 1 19 ARG H 1 19 ARG QB . . 2.850 2.431 2.303 2.497 . 0 0 "[ . 1 . 2]" 1
193 1 19 ARG H 1 19 ARG HB3 . . 3.570 3.628 3.571 3.661 0.091 17 0 "[ . 1 . 2]" 1
194 1 19 ARG H 1 19 ARG QG . . 3.290 2.551 2.300 3.678 0.388 17 0 "[ . 1 . 2]" 1
195 1 19 ARG H 1 20 LEU H . . 4.300 4.471 4.354 4.619 0.319 15 0 "[ . 1 . 2]" 1
196 1 19 ARG HA 1 19 ARG QD . . 3.890 2.932 2.221 3.793 . 0 0 "[ . 1 . 2]" 1
197 1 19 ARG HA 1 19 ARG QG . . 3.140 2.728 2.394 3.024 . 0 0 "[ . 1 . 2]" 1
198 1 19 ARG HA 1 20 LEU H . . 2.550 2.287 2.245 2.355 . 0 0 "[ . 1 . 2]" 1
199 1 19 ARG HA 1 21 LYS H . . 4.090 3.473 3.301 3.811 . 0 0 "[ . 1 . 2]" 1
200 1 19 ARG QB 1 19 ARG QD . . 3.270 2.470 2.198 2.973 . 0 0 "[ . 1 . 2]" 1
201 1 19 ARG QB 1 19 ARG HE . . 3.870 3.079 2.299 4.088 0.218 1 0 "[ . 1 . 2]" 1
202 1 19 ARG QB 1 19 ARG QG . . 2.280 2.050 2.008 2.099 . 0 0 "[ . 1 . 2]" 1
203 1 19 ARG QB 1 20 LEU H . . 3.890 3.553 3.222 3.726 . 0 0 "[ . 1 . 2]" 1
204 1 19 ARG QB 1 21 LYS H . . 3.350 2.877 2.412 3.230 . 0 0 "[ . 1 . 2]" 1
205 1 19 ARG HB2 1 21 LYS H . . 4.220 4.330 3.841 4.697 0.477 13 0 "[ . 1 . 2]" 1
206 1 19 ARG HB3 1 21 LYS H . . 4.220 2.921 2.436 3.290 . 0 0 "[ . 1 . 2]" 1
207 1 19 ARG QD 2 1 AQN H1 . . 5.340 4.273 2.798 4.974 . 0 0 "[ . 1 . 2]" 1
208 1 20 LEU H 1 20 LEU HA . . 2.910 2.895 2.819 2.948 0.038 6 0 "[ . 1 . 2]" 1
209 1 20 LEU H 1 20 LEU QB . . 3.480 2.392 2.222 2.834 . 0 0 "[ . 1 . 2]" 1
210 1 20 LEU H 1 21 LYS H . . 2.760 2.641 2.469 2.912 0.152 2 0 "[ . 1 . 2]" 1
211 1 20 LEU HA 1 20 LEU QD . . 3.720 2.727 2.249 3.553 . 0 0 "[ . 1 . 2]" 1
212 1 20 LEU QB 1 21 LYS H . . 4.000 3.180 2.770 3.909 . 0 0 "[ . 1 . 2]" 1
213 1 21 LYS H 1 21 LYS QB . . 3.750 2.499 2.308 3.111 . 0 0 "[ . 1 . 2]" 1
214 1 21 LYS HA 1 28 ASP HA . . 3.160 2.264 2.214 2.353 . 0 0 "[ . 1 . 2]" 1
215 1 21 LYS HA 1 29 LYS H . . 3.760 3.630 2.860 3.934 0.174 7 0 "[ . 1 . 2]" 1
216 1 21 LYS QB 1 22 CYS H . . 4.640 2.488 2.306 2.690 . 0 0 "[ . 1 . 2]" 1
217 1 21 LYS QE 1 28 ASP QB . . 4.090 3.114 2.383 4.133 0.043 18 0 "[ . 1 . 2]" 1
218 1 21 LYS QG 1 29 LYS H . . 5.850 4.663 4.234 5.741 . 0 0 "[ . 1 . 2]" 1
219 1 22 CYS H 1 22 CYS HB2 . . 3.180 2.585 2.510 2.704 . 0 0 "[ . 1 . 2]" 1
220 1 22 CYS H 1 22 CYS HB3 . . 3.180 2.502 2.420 2.626 . 0 0 "[ . 1 . 2]" 1
221 1 22 CYS H 1 26 GLY H . . 5.500 4.065 3.819 4.232 . 0 0 "[ . 1 . 2]" 1
222 1 22 CYS HA 1 23 PHE H . . 2.890 2.419 2.334 2.471 . 0 0 "[ . 1 . 2]" 1
223 1 22 CYS QB 1 26 GLY H . . 2.840 2.557 2.397 2.702 . 0 0 "[ . 1 . 2]" 1
224 1 22 CYS QB 1 27 ALA H . . 2.900 2.437 2.256 3.442 0.542 19 1 "[ . 1 . +2]" 1
225 1 23 PHE H 1 23 PHE HB2 . . 3.310 2.759 2.456 2.874 . 0 0 "[ . 1 . 2]" 1
226 1 23 PHE H 1 23 PHE QB . . 2.890 2.332 2.224 2.401 . 0 0 "[ . 1 . 2]" 1
227 1 23 PHE H 1 23 PHE HB3 . . 3.310 2.534 2.419 2.843 . 0 0 "[ . 1 . 2]" 1
228 1 23 PHE H 1 24 ARG H . . 3.220 2.996 2.669 3.202 . 0 0 "[ . 1 . 2]" 1
229 1 23 PHE HA 1 23 PHE QB . . 2.520 2.407 2.370 2.514 . 0 0 "[ . 1 . 2]" 1
230 1 23 PHE HA 1 23 PHE QE . . 6.250 4.421 4.268 4.508 . 0 0 "[ . 1 . 2]" 1
231 1 23 PHE QB 1 24 ARG H . . 4.230 3.936 3.411 4.061 . 0 0 "[ . 1 . 2]" 1
232 1 23 PHE QE 2 1 AQN H1 . . 5.500 5.087 3.853 5.451 . 0 0 "[ . 1 . 2]" 1
233 1 23 PHE QE 2 1 AQN H12 . . 4.500 4.482 4.206 4.780 0.280 14 0 "[ . 1 . 2]" 1
234 1 24 ARG H 1 24 ARG HB2 . . 3.510 3.173 2.565 3.401 . 0 0 "[ . 1 . 2]" 1
235 1 24 ARG H 1 24 ARG QB . . 2.840 2.820 2.324 2.982 0.142 13 0 "[ . 1 . 2]" 1
236 1 24 ARG H 1 24 ARG HB3 . . 3.510 3.203 2.563 3.703 0.193 20 0 "[ . 1 . 2]" 1
237 1 24 ARG H 1 24 ARG QG . . 4.000 4.220 3.989 4.312 0.312 16 0 "[ . 1 . 2]" 1
238 1 24 ARG H 1 25 CYS H . . 2.840 2.353 2.274 2.468 . 0 0 "[ . 1 . 2]" 1
239 1 24 ARG H 1 26 GLY H . . 4.170 2.399 2.269 3.027 . 0 0 "[ . 1 . 2]" 1
240 1 24 ARG HA 1 24 ARG QD . . 4.110 4.017 3.818 4.187 0.077 7 0 "[ . 1 . 2]" 1
241 1 24 ARG HA 1 24 ARG HG2 . . 2.980 2.493 2.277 3.165 0.185 7 0 "[ . 1 . 2]" 1
242 1 24 ARG HA 1 24 ARG HG3 . . 2.980 2.756 2.294 3.270 0.290 17 0 "[ . 1 . 2]" 1
243 1 24 ARG QB 1 24 ARG QD . . 3.100 2.304 2.210 2.396 . 0 0 "[ . 1 . 2]" 1
244 1 24 ARG QB 1 24 ARG HE . . 3.240 2.876 2.517 3.357 0.117 12 0 "[ . 1 . 2]" 1
245 1 24 ARG QB 1 24 ARG QG . . 2.180 2.125 2.084 2.154 . 0 0 "[ . 1 . 2]" 1
246 1 24 ARG QB 1 25 CYS H . . 4.090 2.344 2.286 2.440 . 0 0 "[ . 1 . 2]" 1
247 1 24 ARG QD 1 24 ARG QG . . 2.330 2.032 1.974 2.109 . 0 0 "[ . 1 . 2]" 1
248 1 24 ARG QG 1 25 CYS H . . 4.860 4.000 3.662 4.287 . 0 0 "[ . 1 . 2]" 1
249 1 25 CYS H 1 25 CYS HB2 . . 3.590 3.708 3.670 3.779 0.189 15 0 "[ . 1 . 2]" 1
250 1 25 CYS H 1 25 CYS QB . . 3.120 2.791 2.640 2.884 . 0 0 "[ . 1 . 2]" 1
251 1 25 CYS H 1 25 CYS HB3 . . 3.590 2.887 2.702 3.003 . 0 0 "[ . 1 . 2]" 1
252 1 25 CYS H 1 26 GLY H . . 2.920 2.540 2.442 2.675 . 0 0 "[ . 1 . 2]" 1
253 1 25 CYS HA 1 25 CYS QB . . 2.640 2.195 2.163 2.209 . 0 0 "[ . 1 . 2]" 1
254 1 26 GLY H 1 26 GLY HA2 . . 2.890 2.300 2.279 2.360 . 0 0 "[ . 1 . 2]" 1
255 1 26 GLY H 1 26 GLY QA . . 2.450 2.204 2.175 2.274 . 0 0 "[ . 1 . 2]" 1
256 1 26 GLY H 1 26 GLY HA3 . . 2.890 2.826 2.674 2.975 0.085 19 0 "[ . 1 . 2]" 1
257 1 26 GLY H 1 27 ALA H . . 2.910 3.028 2.799 3.337 0.427 19 0 "[ . 1 . 2]" 1
258 1 26 GLY QA 1 27 ALA MB . . 4.140 4.312 4.157 4.382 0.242 20 0 "[ . 1 . 2]" 1
259 1 27 ALA H 1 28 ASP H . . 5.220 4.641 4.552 4.746 . 0 0 "[ . 1 . 2]" 1
260 1 27 ALA HA 1 28 ASP H . . 2.400 2.375 2.312 2.521 0.121 2 0 "[ . 1 . 2]" 1
261 1 27 ALA MB 1 28 ASP H . . 3.880 2.984 2.504 3.409 . 0 0 "[ . 1 . 2]" 1
262 1 28 ASP H 1 28 ASP HA . . 2.790 2.889 2.825 2.980 0.190 2 0 "[ . 1 . 2]" 1
263 1 28 ASP H 1 28 ASP HB2 . . 2.880 2.494 2.370 2.773 . 0 0 "[ . 1 . 2]" 1
264 1 28 ASP H 1 28 ASP QB . . 2.420 2.302 2.259 2.366 . 0 0 "[ . 1 . 2]" 1
265 1 28 ASP H 1 28 ASP HB3 . . 2.880 2.725 2.567 2.922 0.042 10 0 "[ . 1 . 2]" 1
266 1 28 ASP H 1 29 LYS H . . 4.570 4.699 4.624 4.747 0.177 15 0 "[ . 1 . 2]" 1
267 1 28 ASP HA 1 29 LYS H . . 2.450 2.437 2.353 2.557 0.107 19 0 "[ . 1 . 2]" 1
268 1 28 ASP QB 1 29 LYS H . . 3.480 3.392 3.109 3.687 0.207 2 0 "[ . 1 . 2]" 1
269 1 28 ASP QB 1 30 PHE H . . 3.990 2.705 2.560 2.910 . 0 0 "[ . 1 . 2]" 1
270 1 29 LYS H 1 29 LYS QB . . 3.720 2.483 2.303 2.701 . 0 0 "[ . 1 . 2]" 1
271 1 29 LYS H 1 29 LYS QG . . 2.810 2.437 2.256 2.814 0.004 4 0 "[ . 1 . 2]" 1
272 1 29 LYS H 1 30 PHE H . . 3.930 2.925 2.699 3.163 . 0 0 "[ . 1 . 2]" 1
273 1 29 LYS HA 1 29 LYS QD . . 4.100 3.702 2.303 4.542 0.442 15 0 "[ . 1 . 2]" 1
274 1 29 LYS HA 1 29 LYS HG2 . . 4.200 3.205 2.544 4.048 . 0 0 "[ . 1 . 2]" 1
275 1 29 LYS HA 1 29 LYS QG . . 3.450 2.801 2.345 3.409 . 0 0 "[ . 1 . 2]" 1
276 1 29 LYS HA 1 29 LYS HG3 . . 4.200 3.296 2.417 3.706 . 0 0 "[ . 1 . 2]" 1
277 1 29 LYS HA 1 30 PHE H . . 3.220 3.640 3.616 3.683 0.463 11 0 "[ . 1 . 2]" 1
278 1 29 LYS QB 1 30 PHE H . . 4.960 3.090 2.595 3.753 . 0 0 "[ . 1 . 2]" 1
279 1 29 LYS QD 1 30 PHE H . . 4.600 4.470 3.871 4.930 0.330 17 0 "[ . 1 . 2]" 1
280 1 29 LYS QE 1 29 LYS QG . . 2.930 2.384 2.276 2.457 . 0 0 "[ . 1 . 2]" 1
281 1 30 PHE H 1 30 PHE HB2 . . 3.340 2.447 2.343 2.546 . 0 0 "[ . 1 . 2]" 1
282 1 30 PHE H 1 30 PHE QB . . 2.880 2.339 2.255 2.418 . 0 0 "[ . 1 . 2]" 1
283 1 30 PHE H 1 30 PHE HB3 . . 3.340 2.976 2.864 3.078 . 0 0 "[ . 1 . 2]" 1
284 1 30 PHE H 1 31 ASP H . . 5.500 2.979 2.591 3.319 . 0 0 "[ . 1 . 2]" 1
285 1 30 PHE HA 1 30 PHE HB2 . . 2.910 2.772 2.729 2.818 . 0 0 "[ . 1 . 2]" 1
286 1 30 PHE HA 1 30 PHE HB3 . . 2.910 3.013 2.967 3.036 0.126 10 0 "[ . 1 . 2]" 1
287 1 30 PHE HA 1 31 ASP H . . 2.880 2.912 2.578 3.225 0.345 16 0 "[ . 1 . 2]" 1
288 1 30 PHE QB 1 31 ASP H . . 4.080 3.991 3.832 4.104 0.024 6 0 "[ . 1 . 2]" 1
289 1 31 ASP H 1 31 ASP QB . . 3.520 2.747 2.264 3.423 . 0 0 "[ . 1 . 2]" 1
stop_
save_