Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538229 | 2le7 RC | 17699 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2le7
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 262
_Distance_constraint_stats_list.Viol_count 1236
_Distance_constraint_stats_list.Viol_total 5667.619
_Distance_constraint_stats_list.Viol_max 1.971
_Distance_constraint_stats_list.Viol_rms 0.1816
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0541
_Distance_constraint_stats_list.Viol_average_violations_only 0.2293
_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 LEU 1.262 0.262 5 0 "[ . 1 . 2]"
1 2 VAL 17.132 0.597 20 16 "[-** *****1*** ** **+]"
1 3 ARG 3.289 0.323 16 0 "[ . 1 . 2]"
1 4 VAL 0.838 0.278 16 0 "[ . 1 . 2]"
1 5 ALA 8.492 0.323 16 0 "[ . 1 . 2]"
1 6 ARG 12.066 0.597 20 16 "[-** *****1*** ** **+]"
1 7 LYS 1.852 0.214 18 0 "[ . 1 . 2]"
1 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 11.359 0.375 14 0 "[ . 1 . 2]"
1 10 ARG 1.778 0.135 11 0 "[ . 1 . 2]"
1 11 TYR 92.415 1.971 6 20 [*****+****-*********]
1 12 SER 21.575 0.375 14 0 "[ . 1 . 2]"
1 13 GLU 66.355 1.344 12 20 [*****-*****+********]
1 14 TYR 66.971 0.604 2 9 "[ +**.* 1** .* **]"
1 15 GLY 37.017 0.714 4 20 [*-*+****************]
1 16 ALA 96.460 1.971 6 20 [*****+**************]
1 17 ALA 52.035 1.344 12 20 [***********+********]
1 18 VAL 27.856 0.367 17 0 "[ . 1 . 2]"
1 19 LEU 34.644 0.532 1 19 "[+ *********-********]"
1 20 PHE 8.861 0.208 8 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 LEU QD 1 9 ASP HB2 . . 5.380 4.987 4.794 5.410 0.030 2 0 "[ . 1 . 2]" 1
2 1 1 LEU QD 1 9 ASP HB3 . . 5.210 4.215 3.751 4.888 . 0 0 "[ . 1 . 2]" 1
3 1 1 LEU QD 1 10 ARG H . . 4.570 3.386 3.017 3.792 . 0 0 "[ . 1 . 2]" 1
4 1 1 LEU QD 1 11 TYR H . . 3.460 2.216 1.994 2.507 . 0 0 "[ . 1 . 2]" 1
5 1 1 LEU QD 1 11 TYR QB . . 3.200 2.161 1.981 2.318 . 0 0 "[ . 1 . 2]" 1
6 1 1 LEU QD 1 12 SER H . . 4.960 4.226 4.131 4.474 . 0 0 "[ . 1 . 2]" 1
7 1 1 LEU QD 1 13 GLU H . . 5.440 5.101 4.914 5.486 0.046 9 0 "[ . 1 . 2]" 1
8 1 1 LEU QD 1 14 TYR HB2 . . 4.080 3.406 3.142 3.849 . 0 0 "[ . 1 . 2]" 1
9 1 1 LEU QD 1 14 TYR QD . . 3.420 2.390 2.035 3.064 . 0 0 "[ . 1 . 2]" 1
10 1 1 LEU QD 1 14 TYR HE2 . . 3.410 3.124 2.278 3.672 0.262 5 0 "[ . 1 . 2]" 1
11 1 1 LEU MD1 1 10 ARG H . . 5.500 4.006 3.047 5.091 . 0 0 "[ . 1 . 2]" 1
12 1 1 LEU MD1 1 11 TYR H . . 4.090 2.713 2.012 3.678 . 0 0 "[ . 1 . 2]" 1
13 1 1 LEU MD1 1 11 TYR QB . . 4.490 2.605 2.160 3.691 . 0 0 "[ . 1 . 2]" 1
14 1 1 LEU MD1 1 14 TYR HE2 . . 4.300 3.699 2.289 4.148 . 0 0 "[ . 1 . 2]" 1
15 1 1 LEU MD2 1 10 ARG H . . 5.500 4.274 3.373 5.023 . 0 0 "[ . 1 . 2]" 1
16 1 1 LEU MD2 1 11 TYR H . . 4.090 2.754 2.113 3.261 . 0 0 "[ . 1 . 2]" 1
17 1 1 LEU MD2 1 11 TYR QB . . 4.490 2.419 2.125 2.741 . 0 0 "[ . 1 . 2]" 1
18 1 1 LEU MD2 1 14 TYR HE2 . . 4.300 3.665 2.865 4.146 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL H 1 2 VAL MG2 . . 4.790 2.294 1.914 3.242 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL HA 1 2 VAL MG1 . . 3.050 2.450 2.385 2.558 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL HA 1 3 ARG H . . 2.850 2.182 2.067 2.257 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL HA 1 3 ARG QD . . 3.330 2.751 2.467 3.364 0.034 17 0 "[ . 1 . 2]" 1
23 1 2 VAL HB 1 3 ARG H . . 3.750 3.847 3.822 3.964 0.214 20 0 "[ . 1 . 2]" 1
24 1 2 VAL HB 1 5 ALA H . . 3.300 3.485 2.740 3.555 0.255 2 0 "[ . 1 . 2]" 1
25 1 2 VAL HB 1 5 ALA HA . . 5.500 5.449 4.420 5.534 0.034 2 0 "[ . 1 . 2]" 1
26 1 2 VAL HB 1 6 ARG HA . . 3.590 4.120 4.029 4.187 0.597 20 16 "[-** *****1*** ** **+]" 1
27 1 2 VAL MG1 1 3 ARG H . . 3.160 2.190 2.069 2.489 . 0 0 "[ . 1 . 2]" 1
28 1 2 VAL MG1 1 3 ARG QD . . 3.570 3.322 2.384 3.462 . 0 0 "[ . 1 . 2]" 1
29 1 2 VAL MG1 1 5 ALA HA . . 4.680 4.566 4.381 4.692 0.012 10 0 "[ . 1 . 2]" 1
30 1 2 VAL MG1 1 5 ALA MB . . 3.750 2.869 2.204 3.030 . 0 0 "[ . 1 . 2]" 1
31 1 2 VAL MG2 1 3 ARG H . . 4.130 3.830 3.667 4.038 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG H 1 3 ARG QD . . 4.200 2.063 1.884 2.204 . 0 0 "[ . 1 . 2]" 1
33 1 3 ARG H 1 4 VAL H . . 3.720 2.584 2.252 3.284 . 0 0 "[ . 1 . 2]" 1
34 1 3 ARG H 1 5 ALA H . . 5.500 3.966 3.807 4.343 . 0 0 "[ . 1 . 2]" 1
35 1 3 ARG H 1 5 ALA MB . . 5.500 5.500 5.097 5.576 0.076 17 0 "[ . 1 . 2]" 1
36 1 3 ARG HA 1 3 ARG QD . . 4.240 3.439 2.771 3.878 . 0 0 "[ . 1 . 2]" 1
37 1 3 ARG HA 1 4 VAL HA . . 4.860 4.725 4.417 4.831 . 0 0 "[ . 1 . 2]" 1
38 1 3 ARG HA 1 5 ALA H . . 4.660 4.410 4.076 4.983 0.323 16 0 "[ . 1 . 2]" 1
39 1 3 ARG QD 1 4 VAL H . . 4.070 3.833 2.583 4.304 0.234 7 0 "[ . 1 . 2]" 1
40 1 4 VAL H 1 4 VAL QG . . 2.680 2.070 1.960 2.958 0.278 16 0 "[ . 1 . 2]" 1
41 1 4 VAL HA 1 4 VAL QG . . 2.680 2.283 2.184 2.396 . 0 0 "[ . 1 . 2]" 1
42 1 4 VAL HA 1 5 ALA HA . . 4.680 4.620 4.573 4.695 0.015 18 0 "[ . 1 . 2]" 1
43 1 4 VAL HA 1 5 ALA MB . . 4.830 4.601 4.496 4.928 0.098 16 0 "[ . 1 . 2]" 1
44 1 4 VAL HB 1 5 ALA HA . . 5.500 5.035 4.868 5.624 0.124 16 0 "[ . 1 . 2]" 1
45 1 5 ALA H 1 6 ARG HA . . 5.150 4.871 4.698 5.254 0.104 16 0 "[ . 1 . 2]" 1
46 1 5 ALA H 1 9 ASP HB3 . . 5.500 5.603 5.577 5.630 0.130 9 0 "[ . 1 . 2]" 1
47 1 5 ALA HA 1 6 ARG QG . . 4.680 4.519 4.088 4.761 0.081 8 0 "[ . 1 . 2]" 1
48 1 5 ALA MB 1 6 ARG H . . 3.370 3.081 2.611 3.600 0.230 16 0 "[ . 1 . 2]" 1
49 1 5 ALA MB 1 6 ARG HA . . 5.160 4.143 3.819 4.380 . 0 0 "[ . 1 . 2]" 1
50 1 5 ALA MB 1 6 ARG QB . . 5.240 4.950 4.582 5.188 . 0 0 "[ . 1 . 2]" 1
51 1 5 ALA MB 1 6 ARG QD . . 4.740 4.351 4.194 4.614 . 0 0 "[ . 1 . 2]" 1
52 1 5 ALA MB 1 9 ASP HB2 . . 4.120 3.240 2.893 3.673 . 0 0 "[ . 1 . 2]" 1
53 1 5 ALA MB 1 9 ASP HB3 . . 4.120 3.270 2.310 3.691 . 0 0 "[ . 1 . 2]" 1
54 1 6 ARG H 1 6 ARG QB . . 3.300 2.885 2.595 3.436 0.136 17 0 "[ . 1 . 2]" 1
55 1 6 ARG H 1 6 ARG QD . . 3.210 2.799 2.482 3.112 . 0 0 "[ . 1 . 2]" 1
56 1 6 ARG H 1 9 ASP HB2 . . 4.000 3.581 2.803 3.974 . 0 0 "[ . 1 . 2]" 1
57 1 6 ARG HA 1 6 ARG QD . . 4.510 3.678 3.466 3.975 . 0 0 "[ . 1 . 2]" 1
58 1 6 ARG HA 1 6 ARG HE . . 5.500 5.038 4.222 5.614 0.114 11 0 "[ . 1 . 2]" 1
59 1 6 ARG HA 1 6 ARG QG . . 3.470 2.668 2.364 3.545 0.075 17 0 "[ . 1 . 2]" 1
60 1 6 ARG HA 1 9 ASP HB3 . . 5.500 3.058 2.604 3.636 . 0 0 "[ . 1 . 2]" 1
61 1 6 ARG HA 1 11 TYR H . . 3.900 3.103 2.687 3.325 . 0 0 "[ . 1 . 2]" 1
62 1 6 ARG QB 1 6 ARG HE . . 4.960 3.203 2.212 4.393 . 0 0 "[ . 1 . 2]" 1
63 1 6 ARG QB 1 9 ASP HB3 . . 5.340 4.852 4.459 5.340 . 0 0 "[ . 1 . 2]" 1
64 1 6 ARG QB 1 10 ARG H . . 4.630 4.352 4.095 4.551 . 0 0 "[ . 1 . 2]" 1
65 1 6 ARG QB 1 11 TYR H . . 3.770 3.550 3.347 3.807 0.037 1 0 "[ . 1 . 2]" 1
66 1 6 ARG QB 1 11 TYR QD . . 4.540 3.565 3.448 3.752 . 0 0 "[ . 1 . 2]" 1
67 1 6 ARG QB 1 11 TYR QE . . 4.980 4.484 4.295 4.637 . 0 0 "[ . 1 . 2]" 1
68 1 6 ARG QD 1 7 LYS H . . 4.500 3.796 3.318 4.224 . 0 0 "[ . 1 . 2]" 1
69 1 7 LYS H 1 9 ASP HB2 . . 4.090 3.937 3.567 4.120 0.030 14 0 "[ . 1 . 2]" 1
70 1 7 LYS H 1 10 ARG H . . 5.500 5.224 4.826 5.500 . 13 0 "[ . 1 . 2]" 1
71 1 7 LYS H 1 11 TYR QB . . 5.500 5.335 5.241 5.391 . 0 0 "[ . 1 . 2]" 1
72 1 7 LYS HA 1 9 ASP H . . 4.310 3.572 3.331 3.801 . 0 0 "[ . 1 . 2]" 1
73 1 7 LYS HA 1 11 TYR QD . . 3.210 3.170 2.612 3.424 0.214 18 0 "[ . 1 . 2]" 1
74 1 7 LYS HA 1 11 TYR QE . . 3.600 2.167 2.055 2.291 . 0 0 "[ . 1 . 2]" 1
75 1 7 LYS QG 1 9 ASP H . . 5.270 5.138 4.895 5.329 0.059 17 0 "[ . 1 . 2]" 1
76 1 7 LYS QG 1 11 TYR QE . . 5.340 3.884 2.789 5.209 . 0 0 "[ . 1 . 2]" 1
77 1 8 LEU H 1 8 LEU QB . . 3.670 3.239 2.856 3.472 . 0 0 "[ . 1 . 2]" 1
78 1 8 LEU H 1 11 TYR QD . . 4.250 3.462 3.202 3.643 . 0 0 "[ . 1 . 2]" 1
79 1 9 ASP H 1 9 ASP HB2 . . 2.750 2.615 2.443 2.749 . 0 0 "[ . 1 . 2]" 1
80 1 9 ASP H 1 10 ARG H . . 3.620 2.755 2.362 3.033 . 0 0 "[ . 1 . 2]" 1
81 1 9 ASP H 1 11 TYR QD . . 3.410 3.159 2.954 3.427 0.017 8 0 "[ . 1 . 2]" 1
82 1 9 ASP H 1 11 TYR QE . . 4.080 3.811 3.567 4.125 0.045 8 0 "[ . 1 . 2]" 1
83 1 9 ASP H 1 12 SER H . . 3.740 3.369 3.256 3.572 . 0 0 "[ . 1 . 2]" 1
84 1 9 ASP H 1 12 SER HB2 . . 4.340 3.308 3.019 3.468 . 0 0 "[ . 1 . 2]" 1
85 1 9 ASP H 1 12 SER HB3 . . 4.530 4.434 4.057 4.548 0.018 20 0 "[ . 1 . 2]" 1
86 1 9 ASP HA 1 12 SER HB2 . . 4.910 4.381 4.298 4.493 . 0 0 "[ . 1 . 2]" 1
87 1 9 ASP HA 1 12 SER HB3 . . 5.500 5.576 5.484 5.633 0.133 10 0 "[ . 1 . 2]" 1
88 1 9 ASP HB2 1 10 ARG H . . 3.080 2.903 2.573 3.117 0.037 14 0 "[ . 1 . 2]" 1
89 1 9 ASP HB2 1 11 TYR QE . . 5.500 5.577 5.540 5.651 0.151 2 0 "[ . 1 . 2]" 1
90 1 9 ASP HB2 1 12 SER H . . 5.100 5.317 5.067 5.475 0.375 14 0 "[ . 1 . 2]" 1
91 1 9 ASP HB3 1 10 ARG HA . . 4.350 4.324 4.159 4.395 0.045 10 0 "[ . 1 . 2]" 1
92 1 9 ASP HB3 1 10 ARG HB2 . . 3.980 3.170 2.864 3.426 . 0 0 "[ . 1 . 2]" 1
93 1 9 ASP HB3 1 11 TYR QD . . 5.350 5.043 4.623 5.535 0.185 20 0 "[ . 1 . 2]" 1
94 1 10 ARG H 1 10 ARG HB2 . . 3.280 2.431 2.326 2.635 . 0 0 "[ . 1 . 2]" 1
95 1 10 ARG H 1 10 ARG QD . . 4.070 3.438 3.095 4.205 0.135 11 0 "[ . 1 . 2]" 1
96 1 10 ARG H 1 11 TYR H . . 3.740 2.222 2.167 2.298 . 0 0 "[ . 1 . 2]" 1
97 1 10 ARG H 1 11 TYR HA . . 4.950 4.852 4.748 4.914 . 0 0 "[ . 1 . 2]" 1
98 1 10 ARG H 1 11 TYR QB . . 4.670 4.055 3.982 4.152 . 0 0 "[ . 1 . 2]" 1
99 1 10 ARG H 1 11 TYR QD . . 4.060 3.385 3.137 3.537 . 0 0 "[ . 1 . 2]" 1
100 1 10 ARG H 1 11 TYR QE . . 5.500 5.288 4.988 5.466 . 0 0 "[ . 1 . 2]" 1
101 1 10 ARG H 1 12 SER H . . 3.990 3.163 2.901 3.361 . 0 0 "[ . 1 . 2]" 1
102 1 10 ARG H 1 13 GLU H . . 5.380 4.766 4.495 4.984 . 0 0 "[ . 1 . 2]" 1
103 1 10 ARG H 1 14 TYR HE2 . . 5.500 5.537 5.464 5.583 0.083 6 0 "[ . 1 . 2]" 1
104 1 10 ARG HA 1 11 TYR HA . . 5.190 4.781 4.721 4.814 . 0 0 "[ . 1 . 2]" 1
105 1 10 ARG HA 1 13 GLU HG2 . . 5.000 2.363 2.223 2.487 . 0 0 "[ . 1 . 2]" 1
106 1 10 ARG HA 1 13 GLU HG3 . . 4.720 3.508 3.276 3.642 . 0 0 "[ . 1 . 2]" 1
107 1 10 ARG HA 1 14 TYR QD . . 4.170 3.965 3.909 4.013 . 0 0 "[ . 1 . 2]" 1
108 1 10 ARG HA 1 14 TYR HE2 . . 4.190 3.474 3.275 3.673 . 0 0 "[ . 1 . 2]" 1
109 1 10 ARG HB2 1 11 TYR H . . 3.510 2.741 2.438 2.927 . 0 0 "[ . 1 . 2]" 1
110 1 10 ARG HB2 1 14 TYR HE2 . . 4.330 3.933 3.854 4.072 . 0 0 "[ . 1 . 2]" 1
111 1 10 ARG HB3 1 10 ARG HE . . 4.720 4.553 4.343 4.845 0.125 4 0 "[ . 1 . 2]" 1
112 1 10 ARG HB3 1 14 TYR HE2 . . 3.680 2.262 2.122 2.472 . 0 0 "[ . 1 . 2]" 1
113 1 10 ARG QD 1 11 TYR H . . 5.300 4.634 4.486 4.878 . 0 0 "[ . 1 . 2]" 1
114 1 10 ARG QG 1 14 TYR HE2 . . 3.950 2.765 2.262 3.743 . 0 0 "[ . 1 . 2]" 1
115 1 11 TYR H 1 11 TYR QB . . 3.150 2.124 2.051 2.167 . 0 0 "[ . 1 . 2]" 1
116 1 11 TYR H 1 11 TYR QD . . 3.610 2.690 2.617 2.760 . 0 0 "[ . 1 . 2]" 1
117 1 11 TYR H 1 12 SER H . . 3.870 2.689 2.644 2.736 . 0 0 "[ . 1 . 2]" 1
118 1 11 TYR H 1 13 GLU H . . 4.590 4.594 4.506 4.662 0.072 3 0 "[ . 1 . 2]" 1
119 1 11 TYR H 1 14 TYR H . . 5.110 5.112 5.066 5.162 0.052 12 0 "[ . 1 . 2]" 1
120 1 11 TYR H 1 14 TYR HB2 . . 4.810 5.278 5.197 5.414 0.604 2 5 "[ + *. 1-* . *]" 1
121 1 11 TYR H 1 14 TYR QD . . 4.600 4.040 3.911 4.139 . 0 0 "[ . 1 . 2]" 1
122 1 11 TYR H 1 15 GLY H . . 4.910 5.546 5.484 5.624 0.714 4 20 [***+*****-**********] 1
123 1 11 TYR HA 1 12 SER HA . . 5.500 4.959 4.924 4.995 . 0 0 "[ . 1 . 2]" 1
124 1 11 TYR HA 1 13 GLU H . . 4.300 4.314 4.175 4.402 0.102 12 0 "[ . 1 . 2]" 1
125 1 11 TYR HA 1 14 TYR H . . 3.940 3.558 3.438 3.691 . 0 0 "[ . 1 . 2]" 1
126 1 11 TYR HA 1 14 TYR HB2 . . 3.600 2.757 2.622 2.935 . 0 0 "[ . 1 . 2]" 1
127 1 11 TYR HA 1 14 TYR QD . . 3.510 2.725 2.564 2.904 . 0 0 "[ . 1 . 2]" 1
128 1 11 TYR HA 1 15 GLY H . . 4.190 3.138 3.052 3.288 . 0 0 "[ . 1 . 2]" 1
129 1 11 TYR QB 1 11 TYR QD . . 2.850 2.207 2.195 2.217 . 0 0 "[ . 1 . 2]" 1
130 1 11 TYR QB 1 12 SER H . . 3.740 3.604 3.540 3.655 . 0 0 "[ . 1 . 2]" 1
131 1 11 TYR QB 1 14 TYR H . . 5.160 5.226 5.120 5.328 0.168 20 0 "[ . 1 . 2]" 1
132 1 11 TYR QB 1 15 GLY H . . 4.550 4.379 4.282 4.497 . 0 0 "[ . 1 . 2]" 1
133 1 11 TYR QD 1 12 SER H . . 3.640 2.190 2.120 2.255 . 0 0 "[ . 1 . 2]" 1
134 1 11 TYR QD 1 12 SER HA . . 3.850 3.841 3.733 3.890 0.040 6 0 "[ . 1 . 2]" 1
135 1 11 TYR QD 1 12 SER HB2 . . 5.200 3.963 3.826 4.100 . 0 0 "[ . 1 . 2]" 1
136 1 11 TYR QD 1 14 TYR H . . 5.500 5.882 5.847 5.913 0.413 11 0 "[ . 1 . 2]" 1
137 1 11 TYR QD 1 16 ALA H . . 5.500 6.695 6.499 6.825 1.325 11 20 [**********+-********] 1
138 1 11 TYR QE 1 12 SER H . . 4.730 4.011 3.915 4.126 . 0 0 "[ . 1 . 2]" 1
139 1 11 TYR QE 1 12 SER HA . . 4.660 4.212 3.977 4.488 . 0 0 "[ . 1 . 2]" 1
140 1 11 TYR QE 1 16 ALA MB . . 5.500 7.101 6.677 7.471 1.971 6 20 [*****+*****-********] 1
141 1 12 SER H 1 12 SER HB2 . . 3.400 2.217 2.167 2.272 . 0 0 "[ . 1 . 2]" 1
142 1 12 SER H 1 12 SER HB3 . . 3.380 3.439 3.421 3.457 0.077 2 0 "[ . 1 . 2]" 1
143 1 12 SER H 1 13 GLU HG2 . . 5.020 4.322 4.181 4.398 . 0 0 "[ . 1 . 2]" 1
144 1 12 SER H 1 13 GLU HG3 . . 5.430 5.256 5.146 5.326 . 0 0 "[ . 1 . 2]" 1
145 1 12 SER H 1 14 TYR H . . 4.410 4.258 4.189 4.336 . 0 0 "[ . 1 . 2]" 1
146 1 12 SER H 1 14 TYR HB2 . . 5.330 5.359 5.338 5.399 0.069 12 0 "[ . 1 . 2]" 1
147 1 12 SER HA 1 15 GLY QA . . 5.500 4.167 3.967 4.367 . 0 0 "[ . 1 . 2]" 1
148 1 12 SER HA 1 16 ALA H . . 3.940 4.192 4.049 4.247 0.307 8 0 "[ . 1 . 2]" 1
149 1 12 SER HB2 1 13 GLU H . . 3.940 2.383 2.277 2.459 . 0 0 "[ . 1 . 2]" 1
150 1 12 SER HB2 1 14 TYR H . . 5.500 4.723 4.647 4.793 . 0 0 "[ . 1 . 2]" 1
151 1 12 SER HB3 1 13 GLU H . . 4.060 3.169 3.104 3.240 . 0 0 "[ . 1 . 2]" 1
152 1 12 SER HB3 1 13 GLU HB3 . . 4.080 4.377 4.341 4.405 0.325 4 0 "[ . 1 . 2]" 1
153 1 12 SER HB3 1 14 TYR H . . 5.290 5.404 5.377 5.435 0.145 14 0 "[ . 1 . 2]" 1
154 1 12 SER HB3 1 16 ALA MB . . 4.630 4.643 4.608 4.671 0.041 18 0 "[ . 1 . 2]" 1
155 1 13 GLU H 1 13 GLU HG2 . . 3.340 2.060 1.987 2.107 . 0 0 "[ . 1 . 2]" 1
156 1 13 GLU H 1 13 GLU HG3 . . 3.360 2.883 2.805 2.925 . 0 0 "[ . 1 . 2]" 1
157 1 13 GLU H 1 14 TYR H . . 3.390 2.448 2.388 2.510 . 0 0 "[ . 1 . 2]" 1
158 1 13 GLU H 1 14 TYR HB2 . . 4.370 4.725 4.614 4.818 0.448 12 0 "[ . 1 . 2]" 1
159 1 13 GLU H 1 14 TYR HE2 . . 5.050 5.406 5.340 5.445 0.395 9 0 "[ . 1 . 2]" 1
160 1 13 GLU H 1 16 ALA MB . . 3.810 4.854 4.723 4.965 1.155 12 20 [*****-*****+********] 1
161 1 13 GLU H 1 17 ALA MB . . 4.980 6.139 6.053 6.324 1.344 12 20 [***********+******-*] 1
162 1 13 GLU HA 1 13 GLU HG2 . . 3.860 3.781 3.749 3.795 . 0 0 "[ . 1 . 2]" 1
163 1 13 GLU HA 1 13 GLU HG3 . . 3.760 3.807 3.797 3.815 0.055 18 0 "[ . 1 . 2]" 1
164 1 13 GLU HA 1 14 TYR H . . 3.550 3.556 3.541 3.567 0.017 17 0 "[ . 1 . 2]" 1
165 1 13 GLU HA 1 16 ALA H . . 4.550 3.612 3.410 3.913 . 0 0 "[ . 1 . 2]" 1
166 1 13 GLU HB2 1 14 TYR H . . 4.120 3.651 3.623 3.666 . 0 0 "[ . 1 . 2]" 1
167 1 13 GLU HB2 1 14 TYR HA . . 4.820 4.418 4.406 4.433 . 0 0 "[ . 1 . 2]" 1
168 1 13 GLU HB2 1 14 TYR QD . . 5.500 4.982 4.806 5.106 . 0 0 "[ . 1 . 2]" 1
169 1 13 GLU HG2 1 14 TYR H . . 4.070 2.990 2.939 3.043 . 0 0 "[ . 1 . 2]" 1
170 1 13 GLU HG2 1 14 TYR HA . . 5.500 5.363 5.298 5.426 . 0 0 "[ . 1 . 2]" 1
171 1 13 GLU HG2 1 14 TYR QD . . 4.920 4.209 4.135 4.298 . 0 0 "[ . 1 . 2]" 1
172 1 13 GLU HG3 1 14 TYR H . . 3.980 2.161 2.142 2.182 . 0 0 "[ . 1 . 2]" 1
173 1 13 GLU HG3 1 14 TYR HA . . 4.640 3.837 3.776 3.921 . 0 0 "[ . 1 . 2]" 1
174 1 13 GLU HG3 1 14 TYR QD . . 4.660 3.393 3.315 3.455 . 0 0 "[ . 1 . 2]" 1
175 1 13 GLU HG3 1 15 GLY H . . 5.200 4.796 4.774 4.820 . 0 0 "[ . 1 . 2]" 1
176 1 14 TYR H 1 14 TYR HB2 . . 3.060 2.580 2.548 2.606 . 0 0 "[ . 1 . 2]" 1
177 1 14 TYR H 1 14 TYR HB3 . . 3.800 3.655 3.636 3.670 . 0 0 "[ . 1 . 2]" 1
178 1 14 TYR H 1 14 TYR QD . . 3.240 2.921 2.865 2.976 . 0 0 "[ . 1 . 2]" 1
179 1 14 TYR H 1 14 TYR HE2 . . 4.950 4.512 4.498 4.541 . 0 0 "[ . 1 . 2]" 1
180 1 14 TYR H 1 15 GLY H . . 3.320 2.640 2.607 2.661 . 0 0 "[ . 1 . 2]" 1
181 1 14 TYR H 1 15 GLY QA . . 4.430 4.493 4.461 4.525 0.095 13 0 "[ . 1 . 2]" 1
182 1 14 TYR H 1 16 ALA H . . 3.770 4.162 4.089 4.226 0.456 13 0 "[ . 1 . 2]" 1
183 1 14 TYR HA 1 14 TYR QD . . 4.430 2.465 2.409 2.527 . 0 0 "[ . 1 . 2]" 1
184 1 14 TYR HA 1 15 GLY QA . . 4.560 4.514 4.466 4.537 . 0 0 "[ . 1 . 2]" 1
185 1 14 TYR HA 1 16 ALA H . . 5.500 4.393 4.304 4.475 . 0 0 "[ . 1 . 2]" 1
186 1 14 TYR HA 1 17 ALA H . . 3.960 3.473 3.316 3.652 . 0 0 "[ . 1 . 2]" 1
187 1 14 TYR HA 1 18 VAL H . . 4.620 4.259 4.163 4.504 . 0 0 "[ . 1 . 2]" 1
188 1 14 TYR HA 1 18 VAL HB . . 4.740 4.558 4.519 4.587 . 0 0 "[ . 1 . 2]" 1
189 1 14 TYR HB2 1 14 TYR QD . . 2.860 2.296 2.260 2.324 . 0 0 "[ . 1 . 2]" 1
190 1 14 TYR HB2 1 15 GLY H . . 3.260 2.496 2.401 2.548 . 0 0 "[ . 1 . 2]" 1
191 1 14 TYR HB2 1 15 GLY QA . . 3.720 3.891 3.743 3.959 0.239 8 0 "[ . 1 . 2]" 1
192 1 14 TYR HB3 1 15 GLY H . . 3.130 3.621 3.576 3.657 0.527 3 7 "[ -+*.* 1* .* *2]" 1
193 1 14 TYR HB3 1 15 GLY QA . . 4.120 4.303 4.217 4.357 0.237 8 0 "[ . 1 . 2]" 1
194 1 14 TYR QD 1 15 GLY H . . 3.920 4.082 3.962 4.148 0.228 8 0 "[ . 1 . 2]" 1
195 1 15 GLY H 1 15 GLY QA . . 2.470 2.206 2.200 2.214 . 0 0 "[ . 1 . 2]" 1
196 1 15 GLY H 1 19 LEU MD1 . . 4.580 4.185 4.160 4.206 . 0 0 "[ . 1 . 2]" 1
197 1 15 GLY H 1 19 LEU MD2 . . 5.500 5.577 5.562 5.587 0.087 5 0 "[ . 1 . 2]" 1
198 1 15 GLY QA 1 16 ALA HA . . 5.500 4.018 3.990 4.035 . 0 0 "[ . 1 . 2]" 1
199 1 15 GLY QA 1 16 ALA MB . . 4.280 4.054 4.030 4.134 . 0 0 "[ . 1 . 2]" 1
200 1 15 GLY QA 1 17 ALA H . . 3.800 3.867 3.763 3.943 0.143 17 0 "[ . 1 . 2]" 1
201 1 15 GLY QA 1 17 ALA MB . . 5.240 4.883 4.791 4.958 . 0 0 "[ . 1 . 2]" 1
202 1 15 GLY QA 1 18 VAL H . . 3.970 3.425 3.199 3.563 . 0 0 "[ . 1 . 2]" 1
203 1 15 GLY QA 1 18 VAL HB . . 3.550 3.013 2.669 3.184 . 0 0 "[ . 1 . 2]" 1
204 1 15 GLY QA 1 19 LEU H . . 4.580 3.153 3.010 3.238 . 0 0 "[ . 1 . 2]" 1
205 1 15 GLY QA 1 19 LEU MD1 . . 4.240 2.129 2.111 2.167 . 0 0 "[ . 1 . 2]" 1
206 1 16 ALA H 1 16 ALA MB . . 2.650 2.242 2.222 2.260 . 0 0 "[ . 1 . 2]" 1
207 1 16 ALA H 1 17 ALA H . . 2.840 2.527 2.478 2.576 . 0 0 "[ . 1 . 2]" 1
208 1 16 ALA H 1 18 VAL H . . 3.970 3.931 3.906 3.956 . 0 0 "[ . 1 . 2]" 1
209 1 16 ALA H 1 19 LEU H . . 4.830 4.615 4.598 4.633 . 0 0 "[ . 1 . 2]" 1
210 1 16 ALA H 1 19 LEU MD1 . . 5.070 4.498 4.442 4.555 . 0 0 "[ . 1 . 2]" 1
211 1 16 ALA H 1 20 PHE H . . 4.930 4.831 4.814 4.843 . 0 0 "[ . 1 . 2]" 1
212 1 16 ALA H 1 20 PHE QB . . 5.500 4.576 4.533 4.602 . 0 0 "[ . 1 . 2]" 1
213 1 16 ALA HA 1 19 LEU H . . 4.530 3.913 3.876 3.935 . 0 0 "[ . 1 . 2]" 1
214 1 16 ALA HA 1 19 LEU HB2 . . 5.230 4.124 4.106 4.143 . 0 0 "[ . 1 . 2]" 1
215 1 16 ALA HA 1 19 LEU MD1 . . 4.820 4.596 4.581 4.613 . 0 0 "[ . 1 . 2]" 1
216 1 16 ALA HA 1 19 LEU HG . . 4.710 5.034 5.010 5.047 0.337 12 0 "[ . 1 . 2]" 1
217 1 16 ALA HA 1 20 PHE QB . . 5.500 2.097 2.065 2.116 . 0 0 "[ . 1 . 2]" 1
218 1 16 ALA MB 1 17 ALA H . . 3.300 3.025 2.981 3.058 . 0 0 "[ . 1 . 2]" 1
219 1 16 ALA MB 1 18 VAL H . . 4.800 4.586 4.567 4.598 . 0 0 "[ . 1 . 2]" 1
220 1 16 ALA MB 1 19 LEU MD1 . . 5.330 5.069 5.033 5.113 . 0 0 "[ . 1 . 2]" 1
221 1 16 ALA MB 1 20 PHE QB . . 4.090 3.097 3.053 3.142 . 0 0 "[ . 1 . 2]" 1
222 1 17 ALA H 1 17 ALA MB . . 2.640 2.273 2.254 2.293 . 0 0 "[ . 1 . 2]" 1
223 1 17 ALA H 1 18 VAL H . . 3.180 2.249 2.205 2.280 . 0 0 "[ . 1 . 2]" 1
224 1 17 ALA H 1 18 VAL HA . . 4.640 4.986 4.954 5.007 0.367 17 0 "[ . 1 . 2]" 1
225 1 17 ALA H 1 18 VAL HB . . 4.130 4.326 4.210 4.381 0.251 17 0 "[ . 1 . 2]" 1
226 1 17 ALA H 1 18 VAL MG2 . . 3.600 3.774 3.746 3.796 0.196 6 0 "[ . 1 . 2]" 1
227 1 17 ALA HA 1 18 VAL H . . 3.340 3.414 3.401 3.429 0.089 20 0 "[ . 1 . 2]" 1
228 1 17 ALA HA 1 18 VAL HA . . 4.540 4.604 4.595 4.620 0.080 4 0 "[ . 1 . 2]" 1
229 1 17 ALA HA 1 19 LEU H . . 4.380 4.899 4.879 4.912 0.532 1 19 "[+ *********-********]" 1
230 1 17 ALA MB 1 18 VAL H . . 3.310 2.990 2.963 3.073 . 0 0 "[ . 1 . 2]" 1
231 1 17 ALA MB 1 18 VAL HA . . 4.240 4.072 4.051 4.104 . 0 0 "[ . 1 . 2]" 1
232 1 17 ALA MB 1 18 VAL MG2 . . 2.900 2.609 2.583 2.643 . 0 0 "[ . 1 . 2]" 1
233 1 18 VAL H 1 18 VAL HB . . 2.720 2.514 2.482 2.533 . 0 0 "[ . 1 . 2]" 1
234 1 18 VAL H 1 18 VAL MG2 . . 2.740 2.762 2.711 2.830 0.090 12 0 "[ . 1 . 2]" 1
235 1 18 VAL H 1 19 LEU HA . . 4.720 4.904 4.881 4.922 0.202 20 0 "[ . 1 . 2]" 1
236 1 18 VAL H 1 19 LEU MD1 . . 4.920 4.773 4.748 4.809 . 0 0 "[ . 1 . 2]" 1
237 1 18 VAL H 1 19 LEU MD2 . . 4.580 4.604 4.595 4.624 0.044 12 0 "[ . 1 . 2]" 1
238 1 18 VAL H 1 19 LEU HG . . 4.020 3.598 3.583 3.621 . 0 0 "[ . 1 . 2]" 1
239 1 18 VAL HA 1 19 LEU H . . 3.480 3.535 3.525 3.552 0.072 20 0 "[ . 1 . 2]" 1
240 1 18 VAL HA 1 19 LEU HA . . 4.530 4.661 4.647 4.676 0.146 6 0 "[ . 1 . 2]" 1
241 1 18 VAL HA 1 19 LEU MD2 . . 4.890 4.627 4.607 4.650 . 0 0 "[ . 1 . 2]" 1
242 1 18 VAL HA 1 19 LEU HG . . 4.990 4.915 4.894 4.930 . 0 0 "[ . 1 . 2]" 1
243 1 18 VAL HA 1 20 PHE H . . 5.070 5.143 5.121 5.165 0.095 19 0 "[ . 1 . 2]" 1
244 1 18 VAL HB 1 19 LEU H . . 3.140 2.876 2.860 2.907 . 0 0 "[ . 1 . 2]" 1
245 1 18 VAL HB 1 19 LEU MD1 . . 4.180 4.219 4.199 4.234 0.054 9 0 "[ . 1 . 2]" 1
246 1 18 VAL HB 1 19 LEU MD2 . . 3.870 3.251 3.187 3.365 . 0 0 "[ . 1 . 2]" 1
247 1 18 VAL HB 1 19 LEU HG . . 4.590 2.828 2.799 2.871 . 0 0 "[ . 1 . 2]" 1
248 1 18 VAL HB 1 20 PHE H . . 5.030 5.033 5.007 5.048 0.018 15 0 "[ . 1 . 2]" 1
249 1 19 LEU H 1 19 LEU MD1 . . 3.970 3.630 3.617 3.642 . 0 0 "[ . 1 . 2]" 1
250 1 19 LEU H 1 19 LEU MD2 . . 3.310 3.324 3.311 3.340 0.030 15 0 "[ . 1 . 2]" 1
251 1 19 LEU H 1 19 LEU HG . . 3.090 2.212 2.194 2.241 . 0 0 "[ . 1 . 2]" 1
252 1 19 LEU H 1 20 PHE HA . . 4.910 4.929 4.908 4.939 0.029 3 0 "[ . 1 . 2]" 1
253 1 19 LEU H 1 20 PHE QB . . 4.840 4.040 4.008 4.063 . 0 0 "[ . 1 . 2]" 1
254 1 19 LEU HA 1 19 LEU MD2 . . 2.910 2.387 2.370 2.409 . 0 0 "[ . 1 . 2]" 1
255 1 19 LEU HA 1 19 LEU HG . . 3.580 3.313 3.291 3.328 . 0 0 "[ . 1 . 2]" 1
256 1 19 LEU HB2 1 19 LEU MD2 . . 3.350 3.247 3.240 3.253 . 0 0 "[ . 1 . 2]" 1
257 1 19 LEU HB2 1 20 PHE QB . . 4.010 3.473 3.405 3.504 . 0 0 "[ . 1 . 2]" 1
258 1 19 LEU MD1 1 20 PHE H . . 4.440 4.042 4.021 4.065 . 0 0 "[ . 1 . 2]" 1
259 1 19 LEU MD2 1 20 PHE H . . 4.390 4.539 4.533 4.550 0.160 20 0 "[ . 1 . 2]" 1
260 1 19 LEU HG 1 20 PHE H . . 3.520 3.716 3.701 3.728 0.208 8 0 "[ . 1 . 2]" 1
261 1 19 LEU HG 1 20 PHE QB . . 5.500 5.171 5.118 5.194 . 0 0 "[ . 1 . 2]" 1
262 1 20 PHE H 1 20 PHE QB . . 3.100 2.280 2.263 2.297 . 0 0 "[ . 1 . 2]" 1
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