Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569447 | 2m3f RC | 18959 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m3f
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 430
_Distance_constraint_stats_list.Viol_count 431
_Distance_constraint_stats_list.Viol_total 221.846
_Distance_constraint_stats_list.Viol_max 0.295
_Distance_constraint_stats_list.Viol_rms 0.0217
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0515
_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 THR 0.528 0.103 4 0 "[ . 1]"
1 2 ASP 0.000 0.000 . 0 "[ . 1]"
1 3 GLU 0.241 0.073 9 0 "[ . 1]"
1 4 ASP 0.538 0.103 4 0 "[ . 1]"
1 5 VAL 4.808 0.148 1 0 "[ . 1]"
1 6 LYS 1.711 0.177 6 0 "[ . 1]"
1 7 LYS 1.595 0.146 5 0 "[ . 1]"
1 8 TRP 7.159 0.295 6 0 "[ . 1]"
1 9 ARG 6.047 0.295 6 0 "[ . 1]"
1 10 GLU 1.974 0.166 1 0 "[ . 1]"
1 11 GLU 0.673 0.109 1 0 "[ . 1]"
1 12 ARG 1.799 0.109 4 0 "[ . 1]"
1 13 LYS 1.794 0.151 8 0 "[ . 1]"
1 14 LYS 1.017 0.112 1 0 "[ . 1]"
1 15 MET 0.493 0.089 2 0 "[ . 1]"
1 16 TRP 5.501 0.203 7 0 "[ . 1]"
1 17 LEU 2.786 0.203 7 0 "[ . 1]"
1 18 LEU 0.021 0.013 8 0 "[ . 1]"
1 19 LYS 0.382 0.240 1 0 "[ . 1]"
1 20 ILE 1.195 0.125 1 0 "[ . 1]"
1 21 SER 0.397 0.079 5 0 "[ . 1]"
1 22 ASN 0.036 0.036 9 0 "[ . 1]"
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 THR HA 1 1 THR MG 3.480 . 3.480 2.326 2.182 2.426 . 0 0 "[ . 1]" 1
2 1 1 THR HA 1 2 ASP H 2.940 . 2.940 2.597 2.450 2.768 . 0 0 "[ . 1]" 1
3 1 1 THR HA 1 3 GLU H 5.010 . 5.010 4.474 4.324 4.753 . 0 0 "[ . 1]" 1
4 1 1 THR HA 1 5 VAL MG2 4.790 . 4.790 4.615 4.299 4.864 0.074 1 0 "[ . 1]" 1
5 1 1 THR HB 1 2 ASP H 3.780 . 3.780 2.482 1.893 3.490 . 0 0 "[ . 1]" 1
6 1 1 THR HB 1 3 GLU H 3.620 . 3.620 2.899 2.658 3.291 . 0 0 "[ . 1]" 1
7 1 1 THR HB 1 3 GLU QB 4.440 . 4.440 3.617 3.004 3.952 . 0 0 "[ . 1]" 1
8 1 1 THR HB 1 4 ASP H 3.910 . 3.910 3.652 2.862 4.013 0.103 4 0 "[ . 1]" 1
9 1 1 THR HB 1 4 ASP QB 5.320 . 5.320 4.743 3.826 5.208 . 0 0 "[ . 1]" 1
10 1 1 THR MG 1 2 ASP H 4.310 . 4.310 2.844 1.654 3.703 . 0 0 "[ . 1]" 1
11 1 1 THR MG 1 2 ASP QB 5.310 . 5.310 4.163 2.923 5.054 . 0 0 "[ . 1]" 1
12 1 1 THR MG 1 3 GLU H 5.050 . 5.050 3.688 2.272 4.313 . 0 0 "[ . 1]" 1
13 1 1 THR MG 1 3 GLU QG 5.120 . 5.120 4.283 2.965 5.141 0.021 3 0 "[ . 1]" 1
14 1 1 THR MG 1 4 ASP H 5.230 . 5.230 4.290 3.710 4.807 . 0 0 "[ . 1]" 1
15 1 1 THR MG 1 4 ASP QB 5.500 . 5.500 4.699 4.003 5.334 . 0 0 "[ . 1]" 1
16 1 2 ASP H 1 2 ASP HB2 3.900 . 3.900 2.512 2.383 2.622 . 0 0 "[ . 1]" 1
17 1 2 ASP H 1 2 ASP QB 3.390 . 3.390 2.287 2.250 2.402 . 0 0 "[ . 1]" 1
18 1 2 ASP H 1 2 ASP HB3 3.900 . 3.900 2.766 2.484 3.597 . 0 0 "[ . 1]" 1
19 1 2 ASP H 1 3 GLU H 3.760 . 3.760 2.682 2.535 2.828 . 0 0 "[ . 1]" 1
20 1 2 ASP HA 1 3 GLU H 3.560 . 3.560 3.514 3.479 3.543 . 0 0 "[ . 1]" 1
21 1 2 ASP HA 1 4 ASP H 4.580 . 4.580 4.189 4.092 4.328 . 0 0 "[ . 1]" 1
22 1 2 ASP HA 1 5 VAL H 4.600 . 4.600 3.232 2.934 3.346 . 0 0 "[ . 1]" 1
23 1 2 ASP HA 1 5 VAL MG2 4.350 . 4.350 2.852 2.325 3.250 . 0 0 "[ . 1]" 1
24 1 2 ASP QB 1 3 GLU H 3.610 . 3.610 2.660 2.551 2.788 . 0 0 "[ . 1]" 1
25 1 2 ASP QB 1 3 GLU HA 5.100 . 5.100 4.118 3.841 4.207 . 0 0 "[ . 1]" 1
26 1 2 ASP QB 1 3 GLU QG 5.070 . 5.070 3.705 3.280 4.718 . 0 0 "[ . 1]" 1
27 1 2 ASP QB 1 5 VAL HB 5.260 . 5.260 4.363 3.833 4.629 . 0 0 "[ . 1]" 1
28 1 2 ASP QB 1 5 VAL MG2 4.910 . 4.910 4.472 3.981 4.839 . 0 0 "[ . 1]" 1
29 1 2 ASP QB 1 6 LYS H 5.340 . 5.340 4.855 4.291 5.117 . 0 0 "[ . 1]" 1
30 1 2 ASP HB2 1 3 GLU H 4.160 . 4.160 3.695 2.621 3.980 . 0 0 "[ . 1]" 1
31 1 2 ASP HB3 1 3 GLU H 4.160 . 4.160 2.883 2.600 3.703 . 0 0 "[ . 1]" 1
32 1 3 GLU H 1 3 GLU HB2 3.590 . 3.590 2.457 2.203 2.579 . 0 0 "[ . 1]" 1
33 1 3 GLU H 1 3 GLU QB 3.080 . 3.080 2.415 2.182 2.524 . 0 0 "[ . 1]" 1
34 1 3 GLU H 1 3 GLU HB3 3.590 . 3.590 3.574 3.506 3.601 0.011 8 0 "[ . 1]" 1
35 1 3 GLU H 1 3 GLU QG 3.650 . 3.650 2.411 2.000 3.528 . 0 0 "[ . 1]" 1
36 1 3 GLU H 1 4 ASP H 3.270 . 3.270 2.702 2.629 2.793 . 0 0 "[ . 1]" 1
37 1 3 GLU H 1 4 ASP HA 5.490 . 5.490 5.315 5.259 5.386 . 0 0 "[ . 1]" 1
38 1 3 GLU H 1 5 VAL H 4.940 . 4.940 4.080 3.837 4.320 . 0 0 "[ . 1]" 1
39 1 3 GLU HA 1 3 GLU QG 3.760 . 3.760 2.600 2.406 2.988 . 0 0 "[ . 1]" 1
40 1 3 GLU HA 1 5 VAL H 4.720 . 4.720 4.273 4.037 4.578 . 0 0 "[ . 1]" 1
41 1 3 GLU HA 1 6 LYS H 4.210 . 4.210 3.407 3.142 3.791 . 0 0 "[ . 1]" 1
42 1 3 GLU HA 1 6 LYS QB 3.710 . 3.710 2.521 2.186 2.805 . 0 0 "[ . 1]" 1
43 1 3 GLU HA 1 6 LYS QD 3.750 . 3.750 2.915 2.030 3.773 0.023 6 0 "[ . 1]" 1
44 1 3 GLU HA 1 6 LYS QE 5.190 . 5.190 3.698 2.301 4.481 . 0 0 "[ . 1]" 1
45 1 3 GLU HB2 1 4 ASP H 4.140 . 4.140 2.711 2.519 2.876 . 0 0 "[ . 1]" 1
46 1 3 GLU HB3 1 4 ASP H 4.140 . 4.140 3.644 3.350 3.849 . 0 0 "[ . 1]" 1
47 1 3 GLU QG 1 4 ASP H 4.510 . 4.510 4.157 3.921 4.583 0.073 9 0 "[ . 1]" 1
48 1 3 GLU QG 1 6 LYS QB 4.920 . 4.920 4.432 3.913 4.963 0.043 5 0 "[ . 1]" 1
49 1 3 GLU QG 1 6 LYS QD 5.120 . 5.120 3.976 2.722 4.809 . 0 0 "[ . 1]" 1
50 1 3 GLU QG 1 6 LYS QE 5.500 . 5.500 4.488 3.276 5.321 . 0 0 "[ . 1]" 1
51 1 4 ASP H 1 4 ASP QB 2.880 . 2.880 2.468 2.426 2.517 . 0 0 "[ . 1]" 1
52 1 4 ASP H 1 5 VAL H 3.260 . 3.260 2.555 2.484 2.602 . 0 0 "[ . 1]" 1
53 1 4 ASP H 1 5 VAL HA 5.200 . 5.200 5.185 5.123 5.229 0.029 9 0 "[ . 1]" 1
54 1 4 ASP H 1 5 VAL MG2 4.850 . 4.850 4.114 3.936 4.176 . 0 0 "[ . 1]" 1
55 1 4 ASP H 1 6 LYS H 4.350 . 4.350 4.165 4.008 4.361 0.011 6 0 "[ . 1]" 1
56 1 4 ASP H 1 6 LYS QB 5.020 . 5.020 4.791 4.460 5.027 0.007 8 0 "[ . 1]" 1
57 1 4 ASP H 1 7 LYS H 5.270 . 5.270 4.678 4.495 4.878 . 0 0 "[ . 1]" 1
58 1 4 ASP HA 1 5 VAL MG2 5.500 . 5.500 4.986 4.907 5.041 . 0 0 "[ . 1]" 1
59 1 4 ASP HA 1 7 LYS H 4.230 . 4.230 3.454 3.201 3.679 . 0 0 "[ . 1]" 1
60 1 4 ASP HA 1 7 LYS QB 3.970 . 3.970 2.640 2.160 2.946 . 0 0 "[ . 1]" 1
61 1 4 ASP QB 1 5 VAL H 3.370 . 3.370 2.625 2.431 2.799 . 0 0 "[ . 1]" 1
62 1 4 ASP QB 1 5 VAL HA 4.790 . 4.790 3.910 3.793 4.006 . 0 0 "[ . 1]" 1
63 1 4 ASP QB 1 5 VAL HB 5.500 . 5.500 4.700 4.509 4.922 . 0 0 "[ . 1]" 1
64 1 4 ASP QB 1 5 VAL MG1 5.500 . 5.500 5.120 4.976 5.252 . 0 0 "[ . 1]" 1
65 1 4 ASP QB 1 5 VAL MG2 4.010 . 4.010 3.178 2.971 3.404 . 0 0 "[ . 1]" 1
66 1 4 ASP QB 1 6 LYS H 5.500 . 5.500 4.838 4.672 5.019 . 0 0 "[ . 1]" 1
67 1 4 ASP QB 1 7 LYS H 4.870 . 4.870 4.716 4.557 4.851 . 0 0 "[ . 1]" 1
68 1 4 ASP QB 1 7 LYS QD 5.070 . 5.070 4.242 2.942 5.027 . 0 0 "[ . 1]" 1
69 1 4 ASP QB 1 8 TRP H 5.500 . 5.500 4.936 4.663 5.351 . 0 0 "[ . 1]" 1
70 1 4 ASP QB 1 8 TRP HD1 4.850 . 4.850 4.084 3.733 4.501 . 0 0 "[ . 1]" 1
71 1 5 VAL H 1 5 VAL HB 3.140 . 3.140 2.450 2.388 2.485 . 0 0 "[ . 1]" 1
72 1 5 VAL H 1 5 VAL MG1 3.730 . 3.730 3.746 3.717 3.763 0.033 2 0 "[ . 1]" 1
73 1 5 VAL H 1 5 VAL MG2 2.970 . 2.970 2.256 2.183 2.352 . 0 0 "[ . 1]" 1
74 1 5 VAL H 1 6 LYS H 3.130 . 3.130 2.627 2.517 2.678 . 0 0 "[ . 1]" 1
75 1 5 VAL H 1 6 LYS QB 4.550 . 4.550 4.331 4.097 4.549 . 0 0 "[ . 1]" 1
76 1 5 VAL HA 1 5 VAL MG1 3.160 . 3.160 2.435 2.409 2.477 . 0 0 "[ . 1]" 1
77 1 5 VAL HA 1 5 VAL MG2 3.110 . 3.110 2.282 2.247 2.322 . 0 0 "[ . 1]" 1
78 1 5 VAL HA 1 6 LYS QB 5.310 . 5.310 5.239 5.085 5.387 0.077 3 0 "[ . 1]" 1
79 1 5 VAL HA 1 7 LYS H 4.520 . 4.520 3.940 3.837 4.059 . 0 0 "[ . 1]" 1
80 1 5 VAL HA 1 8 TRP H 3.900 . 3.900 3.380 3.319 3.442 . 0 0 "[ . 1]" 1
81 1 5 VAL HA 1 8 TRP HB3 4.520 . 4.520 4.261 4.192 4.337 . 0 0 "[ . 1]" 1
82 1 5 VAL HA 1 8 TRP HD1 4.320 . 4.320 1.939 1.881 2.008 . 0 0 "[ . 1]" 1
83 1 5 VAL HA 1 9 ARG H 4.430 . 4.430 3.927 3.873 4.027 . 0 0 "[ . 1]" 1
84 1 5 VAL HB 1 6 LYS H 3.560 . 3.560 2.497 2.408 2.609 . 0 0 "[ . 1]" 1
85 1 5 VAL HB 1 7 LYS H 5.070 . 5.070 4.767 4.675 4.879 . 0 0 "[ . 1]" 1
86 1 5 VAL MG1 1 6 LYS H 3.690 . 3.690 3.188 3.095 3.277 . 0 0 "[ . 1]" 1
87 1 5 VAL MG1 1 6 LYS HA 4.510 . 4.510 3.348 3.248 3.458 . 0 0 "[ . 1]" 1
88 1 5 VAL MG1 1 6 LYS QE 5.500 . 5.500 5.385 4.337 5.572 0.072 4 0 "[ . 1]" 1
89 1 5 VAL MG1 1 7 LYS H 4.520 . 4.520 4.610 4.596 4.634 0.114 5 0 "[ . 1]" 1
90 1 5 VAL MG1 1 8 TRP H 4.520 . 4.520 4.560 4.510 4.595 0.075 8 0 "[ . 1]" 1
91 1 5 VAL MG1 1 8 TRP HB3 5.500 . 5.500 5.386 5.274 5.485 . 0 0 "[ . 1]" 1
92 1 5 VAL MG1 1 8 TRP HD1 4.780 . 4.780 3.606 3.463 3.748 . 0 0 "[ . 1]" 1
93 1 5 VAL MG1 1 8 TRP HE3 5.480 . 5.480 5.416 5.369 5.460 . 0 0 "[ . 1]" 1
94 1 5 VAL MG1 1 8 TRP HH2 5.390 . 5.390 4.558 4.498 4.636 . 0 0 "[ . 1]" 1
95 1 5 VAL MG1 1 8 TRP HZ3 5.500 . 5.500 5.572 5.518 5.618 0.118 5 0 "[ . 1]" 1
96 1 5 VAL MG1 1 9 ARG H 4.760 . 4.760 3.760 3.655 3.854 . 0 0 "[ . 1]" 1
97 1 5 VAL MG1 1 9 ARG HA 4.730 . 4.730 4.497 4.369 4.657 . 0 0 "[ . 1]" 1
98 1 5 VAL MG1 1 9 ARG QB 4.440 . 4.440 3.337 3.193 3.398 . 0 0 "[ . 1]" 1
99 1 5 VAL MG1 1 9 ARG QD 4.210 . 4.210 2.150 1.957 2.329 . 0 0 "[ . 1]" 1
100 1 5 VAL MG1 1 9 ARG HE 4.320 . 4.320 3.246 2.263 4.363 0.043 2 0 "[ . 1]" 1
101 1 5 VAL MG2 1 6 LYS H 4.050 . 4.050 3.832 3.750 3.891 . 0 0 "[ . 1]" 1
102 1 5 VAL MG2 1 6 LYS QB 5.500 . 5.500 5.302 4.990 5.541 0.041 8 0 "[ . 1]" 1
103 1 5 VAL MG2 1 7 LYS H 5.500 . 5.500 5.099 5.056 5.166 . 0 0 "[ . 1]" 1
104 1 5 VAL MG2 1 7 LYS QB 5.500 . 5.500 5.450 5.244 5.544 0.044 4 0 "[ . 1]" 1
105 1 5 VAL MG2 1 8 TRP H 5.270 . 5.270 5.134 5.067 5.181 . 0 0 "[ . 1]" 1
106 1 5 VAL MG2 1 8 TRP HB3 5.500 . 5.500 5.587 5.554 5.648 0.148 1 0 "[ . 1]" 1
107 1 5 VAL MG2 1 8 TRP HD1 4.750 . 4.750 3.373 3.335 3.418 . 0 0 "[ . 1]" 1
108 1 5 VAL MG2 1 9 ARG H 5.450 . 5.450 5.419 5.346 5.448 . 0 0 "[ . 1]" 1
109 1 5 VAL MG2 1 9 ARG QB 5.500 . 5.500 5.558 5.455 5.597 0.097 3 0 "[ . 1]" 1
110 1 5 VAL MG2 1 9 ARG QD 5.240 . 5.240 4.659 4.386 4.903 . 0 0 "[ . 1]" 1
111 1 5 VAL MG2 1 9 ARG HG3 4.790 . 4.790 4.536 4.346 4.656 . 0 0 "[ . 1]" 1
112 1 6 LYS H 1 6 LYS QB 2.870 . 2.870 2.291 2.082 2.478 . 0 0 "[ . 1]" 1
113 1 6 LYS H 1 6 LYS QD 4.910 . 4.910 4.091 2.038 4.738 . 0 0 "[ . 1]" 1
114 1 6 LYS H 1 6 LYS HG2 4.530 . 4.530 3.957 3.268 4.516 . 0 0 "[ . 1]" 1
115 1 6 LYS H 1 6 LYS QG 3.750 . 3.750 3.186 2.141 3.927 0.177 6 0 "[ . 1]" 1
116 1 6 LYS H 1 6 LYS HG3 4.530 . 4.530 3.441 2.170 4.390 . 0 0 "[ . 1]" 1
117 1 6 LYS H 1 7 LYS H 3.020 . 3.020 2.694 2.610 2.736 . 0 0 "[ . 1]" 1
118 1 6 LYS H 1 7 LYS HA 5.370 . 5.370 5.292 5.235 5.319 . 0 0 "[ . 1]" 1
119 1 6 LYS H 1 9 ARG HG3 5.420 . 5.420 4.812 4.537 4.980 . 0 0 "[ . 1]" 1
120 1 6 LYS HA 1 6 LYS QG 3.690 . 3.690 2.422 2.308 2.508 . 0 0 "[ . 1]" 1
121 1 6 LYS HA 1 7 LYS H 3.520 . 3.520 3.475 3.460 3.483 . 0 0 "[ . 1]" 1
122 1 6 LYS HA 1 9 ARG H 3.660 . 3.660 3.635 3.463 3.750 0.090 9 0 "[ . 1]" 1
123 1 6 LYS HA 1 9 ARG QD 4.600 . 4.600 2.915 2.363 4.079 . 0 0 "[ . 1]" 1
124 1 6 LYS QB 1 6 LYS QD 2.900 . 2.900 2.229 2.091 2.409 . 0 0 "[ . 1]" 1
125 1 6 LYS QB 1 6 LYS QE 3.830 . 3.830 2.771 1.858 3.833 0.003 5 0 "[ . 1]" 1
126 1 7 LYS H 1 7 LYS QB 2.670 . 2.670 2.244 2.179 2.444 . 0 0 "[ . 1]" 1
127 1 7 LYS H 1 7 LYS QE 5.500 . 5.500 4.326 4.042 5.358 . 0 0 "[ . 1]" 1
128 1 7 LYS H 1 7 LYS HG2 4.700 . 4.700 4.341 3.525 4.465 . 0 0 "[ . 1]" 1
129 1 7 LYS H 1 7 LYS HG3 4.700 . 4.700 4.222 2.290 4.484 . 0 0 "[ . 1]" 1
130 1 7 LYS H 1 8 TRP HD1 5.150 . 5.150 4.621 4.530 4.733 . 0 0 "[ . 1]" 1
131 1 7 LYS H 1 9 ARG H 4.050 . 4.050 3.855 3.782 3.930 . 0 0 "[ . 1]" 1
132 1 7 LYS HA 1 7 LYS QE 5.500 . 5.500 4.029 3.404 4.675 . 0 0 "[ . 1]" 1
133 1 7 LYS HA 1 7 LYS QG 3.660 . 3.660 2.447 2.203 2.525 . 0 0 "[ . 1]" 1
134 1 7 LYS HA 1 10 GLU HG2 4.670 . 4.670 2.962 2.592 3.151 . 0 0 "[ . 1]" 1
135 1 7 LYS QB 1 8 TRP H 3.090 . 3.090 2.281 2.233 2.327 . 0 0 "[ . 1]" 1
136 1 7 LYS QB 1 8 TRP HA 4.340 . 4.340 4.053 3.667 4.159 . 0 0 "[ . 1]" 1
137 1 7 LYS QB 1 8 TRP HB2 5.190 . 5.190 5.174 4.913 5.249 0.059 2 0 "[ . 1]" 1
138 1 7 LYS QB 1 8 TRP HB3 4.720 . 4.720 3.794 3.644 3.861 . 0 0 "[ . 1]" 1
139 1 7 LYS QB 1 8 TRP HD1 4.200 . 4.200 4.104 3.960 4.214 0.014 10 0 "[ . 1]" 1
140 1 7 LYS QD 1 8 TRP HA 5.500 . 5.500 4.857 4.455 5.646 0.146 5 0 "[ . 1]" 1
141 1 7 LYS QD 1 8 TRP HD1 5.500 . 5.500 5.416 5.150 5.553 0.053 9 0 "[ . 1]" 1
142 1 8 TRP H 1 8 TRP HB2 3.600 . 3.600 3.635 3.629 3.642 0.042 6 0 "[ . 1]" 1
143 1 8 TRP H 1 8 TRP HB3 3.020 . 3.020 2.509 2.483 2.550 . 0 0 "[ . 1]" 1
144 1 8 TRP H 1 8 TRP HD1 3.660 . 3.660 2.836 2.781 2.900 . 0 0 "[ . 1]" 1
145 1 8 TRP H 1 8 TRP HE3 5.120 . 5.120 5.091 5.062 5.121 0.001 1 0 "[ . 1]" 1
146 1 8 TRP H 1 9 ARG H 3.020 . 3.020 2.470 2.447 2.504 . 0 0 "[ . 1]" 1
147 1 8 TRP H 1 11 GLU QB 4.510 . 4.510 4.404 4.279 4.530 0.020 4 0 "[ . 1]" 1
148 1 8 TRP HA 1 8 TRP HE3 3.910 . 3.910 3.964 3.943 4.001 0.091 6 0 "[ . 1]" 1
149 1 8 TRP HA 1 11 GLU H 3.250 . 3.250 3.249 3.082 3.306 0.056 7 0 "[ . 1]" 1
150 1 8 TRP HA 1 12 ARG H 4.140 . 4.140 3.628 3.463 3.733 . 0 0 "[ . 1]" 1
151 1 8 TRP HA 1 12 ARG HB2 5.500 . 5.500 5.213 5.004 5.339 . 0 0 "[ . 1]" 1
152 1 8 TRP HB2 1 8 TRP HD1 3.810 . 3.810 3.709 3.700 3.719 . 0 0 "[ . 1]" 1
153 1 8 TRP HB2 1 8 TRP HE3 3.500 . 3.500 2.729 2.695 2.759 . 0 0 "[ . 1]" 1
154 1 8 TRP HB2 1 9 ARG H 4.070 . 4.070 4.061 4.043 4.079 0.009 3 0 "[ . 1]" 1
155 1 8 TRP HB2 1 9 ARG HA 5.050 . 5.050 4.740 4.683 4.798 . 0 0 "[ . 1]" 1
156 1 8 TRP HB2 1 12 ARG H 4.590 . 4.590 4.343 4.241 4.470 . 0 0 "[ . 1]" 1
157 1 8 TRP HB2 1 12 ARG HB2 4.930 . 4.930 4.880 4.714 4.977 0.047 1 0 "[ . 1]" 1
158 1 8 TRP HB2 1 12 ARG QD 5.040 . 5.040 3.555 3.386 3.753 . 0 0 "[ . 1]" 1
159 1 8 TRP HB3 1 8 TRP HD1 3.360 . 3.360 2.560 2.550 2.571 . 0 0 "[ . 1]" 1
160 1 8 TRP HB3 1 9 ARG H 3.960 . 3.960 3.941 3.913 3.975 0.015 3 0 "[ . 1]" 1
161 1 8 TRP HB3 1 9 ARG HA 5.500 . 5.500 5.534 5.513 5.549 0.049 9 0 "[ . 1]" 1
162 1 8 TRP HD1 1 9 ARG H 4.170 . 4.170 3.946 3.891 4.000 . 0 0 "[ . 1]" 1
163 1 8 TRP HD1 1 9 ARG HA 5.500 . 5.500 5.725 5.686 5.795 0.295 6 0 "[ . 1]" 1
164 1 8 TRP HD1 1 9 ARG HG3 4.770 . 4.770 4.657 4.497 4.770 0.000 9 0 "[ . 1]" 1
165 1 8 TRP HE1 1 9 ARG QB 5.440 . 5.440 5.431 5.370 5.489 0.049 3 0 "[ . 1]" 1
166 1 8 TRP HE1 1 9 ARG HG3 5.130 . 5.130 3.778 3.644 3.870 . 0 0 "[ . 1]" 1
167 1 8 TRP HE3 1 9 ARG H 3.980 . 3.980 3.986 3.955 4.012 0.032 7 0 "[ . 1]" 1
168 1 8 TRP HE3 1 9 ARG HA 3.890 . 3.890 2.895 2.770 2.959 . 0 0 "[ . 1]" 1
169 1 8 TRP HE3 1 9 ARG QB 4.960 . 4.960 4.875 4.778 4.926 . 0 0 "[ . 1]" 1
170 1 8 TRP HE3 1 9 ARG HG2 4.970 . 4.970 4.573 4.221 4.938 . 0 0 "[ . 1]" 1
171 1 8 TRP HE3 1 9 ARG HG3 5.060 . 5.060 4.638 4.469 4.836 . 0 0 "[ . 1]" 1
172 1 8 TRP HE3 1 11 GLU QB 4.580 . 4.580 4.298 4.136 4.490 . 0 0 "[ . 1]" 1
173 1 8 TRP HE3 1 12 ARG H 4.880 . 4.880 3.498 3.369 3.596 . 0 0 "[ . 1]" 1
174 1 8 TRP HE3 1 12 ARG HB2 4.130 . 4.130 2.744 2.571 2.946 . 0 0 "[ . 1]" 1
175 1 8 TRP HE3 1 12 ARG HB3 4.690 . 4.690 4.056 3.936 4.295 . 0 0 "[ . 1]" 1
176 1 8 TRP HE3 1 12 ARG QD 4.410 . 4.410 1.852 1.786 1.930 . 0 0 "[ . 1]" 1
177 1 8 TRP HE3 1 12 ARG QG 4.580 . 4.580 2.538 2.307 2.705 . 0 0 "[ . 1]" 1
178 1 8 TRP HH2 1 12 ARG QD 4.810 . 4.810 4.255 4.162 4.357 . 0 0 "[ . 1]" 1
179 1 8 TRP HZ2 1 9 ARG HG3 5.130 . 5.130 3.644 3.544 3.797 . 0 0 "[ . 1]" 1
180 1 8 TRP HZ2 1 12 ARG QD 5.390 . 5.390 5.445 5.396 5.482 0.092 10 0 "[ . 1]" 1
181 1 8 TRP HZ3 1 9 ARG HA 4.980 . 4.980 3.322 3.195 3.396 . 0 0 "[ . 1]" 1
182 1 8 TRP HZ3 1 9 ARG HG2 4.880 . 4.880 4.013 3.738 4.378 . 0 0 "[ . 1]" 1
183 1 9 ARG H 1 9 ARG QB 2.960 . 2.960 2.234 2.172 2.313 . 0 0 "[ . 1]" 1
184 1 9 ARG H 1 9 ARG QD 4.440 . 4.440 4.105 3.915 4.484 0.044 1 0 "[ . 1]" 1
185 1 9 ARG H 1 9 ARG HE 5.500 . 5.500 5.139 4.072 5.549 0.049 4 0 "[ . 1]" 1
186 1 9 ARG H 1 9 ARG HG2 4.030 . 4.030 3.817 3.570 3.959 . 0 0 "[ . 1]" 1
187 1 9 ARG H 1 9 ARG HG3 3.490 . 3.490 2.781 2.641 2.867 . 0 0 "[ . 1]" 1
188 1 9 ARG H 1 10 GLU H 2.970 . 2.970 2.861 2.806 2.924 . 0 0 "[ . 1]" 1
189 1 9 ARG H 1 10 GLU HG2 5.160 . 5.160 4.223 4.122 4.430 . 0 0 "[ . 1]" 1
190 1 9 ARG H 1 11 GLU H 3.980 . 3.980 3.872 3.793 3.934 . 0 0 "[ . 1]" 1
191 1 9 ARG H 1 12 ARG QD 5.500 . 5.500 5.539 5.458 5.609 0.109 4 0 "[ . 1]" 1
192 1 9 ARG HA 1 9 ARG QD 4.430 . 4.430 3.968 3.868 4.118 . 0 0 "[ . 1]" 1
193 1 9 ARG HA 1 9 ARG HG2 3.820 . 3.820 2.365 2.287 2.462 . 0 0 "[ . 1]" 1
194 1 9 ARG HA 1 9 ARG HG3 3.770 . 3.770 2.845 2.704 3.068 . 0 0 "[ . 1]" 1
195 1 9 ARG HA 1 10 GLU H 3.560 . 3.560 3.544 3.535 3.560 0.000 7 0 "[ . 1]" 1
196 1 9 ARG HA 1 10 GLU QB 5.250 . 5.250 5.403 5.382 5.416 0.166 1 0 "[ . 1]" 1
197 1 9 ARG HA 1 11 GLU H 4.640 . 4.640 4.351 4.276 4.403 . 0 0 "[ . 1]" 1
198 1 9 ARG HA 1 12 ARG HB2 4.310 . 4.310 3.538 3.378 3.708 . 0 0 "[ . 1]" 1
199 1 9 ARG HA 1 12 ARG HB3 5.380 . 5.380 5.212 5.031 5.413 0.033 4 0 "[ . 1]" 1
200 1 9 ARG HA 1 12 ARG QD 4.700 . 4.700 4.159 3.971 4.353 . 0 0 "[ . 1]" 1
201 1 9 ARG HA 1 12 ARG QG 4.860 . 4.860 4.572 4.320 4.783 . 0 0 "[ . 1]" 1
202 1 9 ARG HA 1 13 LYS H 4.560 . 4.560 4.299 4.169 4.488 . 0 0 "[ . 1]" 1
203 1 9 ARG QB 1 9 ARG QD 3.400 . 3.400 2.229 2.103 2.364 . 0 0 "[ . 1]" 1
204 1 9 ARG QB 1 9 ARG HE 4.040 . 4.040 2.998 1.890 3.954 . 0 0 "[ . 1]" 1
205 1 9 ARG QB 1 9 ARG HG3 2.780 . 2.780 2.308 2.260 2.346 . 0 0 "[ . 1]" 1
206 1 9 ARG QB 1 10 GLU H 3.220 . 3.220 2.471 2.372 2.570 . 0 0 "[ . 1]" 1
207 1 9 ARG QB 1 10 GLU HG2 4.750 . 4.750 4.035 3.797 4.238 . 0 0 "[ . 1]" 1
208 1 9 ARG QD 1 10 GLU H 5.040 . 5.040 4.805 4.583 5.120 0.080 3 0 "[ . 1]" 1
209 1 9 ARG HE 1 9 ARG HG2 3.810 . 3.810 2.743 2.381 3.700 . 0 0 "[ . 1]" 1
210 1 10 GLU H 1 10 GLU HA 2.940 . 2.940 2.850 2.841 2.858 . 0 0 "[ . 1]" 1
211 1 10 GLU H 1 10 GLU QB 2.890 . 2.890 2.538 2.500 2.568 . 0 0 "[ . 1]" 1
212 1 10 GLU H 1 10 GLU HG2 3.400 . 3.400 2.088 1.979 2.236 . 0 0 "[ . 1]" 1
213 1 10 GLU H 1 10 GLU HG3 3.910 . 3.910 3.209 3.029 3.371 . 0 0 "[ . 1]" 1
214 1 10 GLU H 1 11 GLU H 2.640 . 2.640 2.479 2.452 2.515 . 0 0 "[ . 1]" 1
215 1 10 GLU HA 1 10 GLU HG2 3.730 . 3.730 3.763 3.736 3.794 0.064 7 0 "[ . 1]" 1
216 1 10 GLU HA 1 10 GLU HG3 3.980 . 3.980 3.733 3.711 3.789 . 0 0 "[ . 1]" 1
217 1 10 GLU HA 1 11 GLU H 3.520 . 3.520 3.480 3.456 3.494 . 0 0 "[ . 1]" 1
218 1 10 GLU HA 1 13 LYS HB2 3.630 . 3.630 2.167 2.027 2.461 . 0 0 "[ . 1]" 1
219 1 10 GLU HA 1 13 LYS HB3 3.940 . 3.940 2.879 2.293 3.573 . 0 0 "[ . 1]" 1
220 1 10 GLU HG2 1 11 GLU H 3.560 . 3.560 2.789 2.670 2.899 . 0 0 "[ . 1]" 1
221 1 10 GLU HG3 1 11 GLU H 3.600 . 3.600 2.559 2.395 2.772 . 0 0 "[ . 1]" 1
222 1 10 GLU HG3 1 11 GLU HA 4.120 . 4.120 3.383 3.279 3.539 . 0 0 "[ . 1]" 1
223 1 11 GLU H 1 11 GLU HA 2.920 . 2.920 2.808 2.797 2.823 . 0 0 "[ . 1]" 1
224 1 11 GLU H 1 11 GLU QB 2.770 . 2.770 2.239 2.217 2.256 . 0 0 "[ . 1]" 1
225 1 11 GLU H 1 12 ARG H 3.430 . 3.430 2.794 2.748 2.837 . 0 0 "[ . 1]" 1
226 1 11 GLU H 1 12 ARG HB2 4.950 . 4.950 4.831 4.742 4.927 . 0 0 "[ . 1]" 1
227 1 11 GLU H 1 12 ARG QG 4.950 . 4.950 4.733 4.492 4.934 . 0 0 "[ . 1]" 1
228 1 11 GLU H 1 13 LYS H 4.050 . 4.050 3.778 3.706 3.896 . 0 0 "[ . 1]" 1
229 1 11 GLU H 1 13 LYS HB2 4.610 . 4.610 4.625 4.524 4.719 0.109 1 0 "[ . 1]" 1
230 1 11 GLU HA 1 11 GLU QG 3.640 . 3.640 2.579 2.463 2.953 . 0 0 "[ . 1]" 1
231 1 11 GLU HA 1 13 LYS H 4.440 . 4.440 4.288 4.171 4.405 . 0 0 "[ . 1]" 1
232 1 11 GLU QB 1 12 ARG H 3.150 . 3.150 2.244 2.207 2.321 . 0 0 "[ . 1]" 1
233 1 11 GLU QB 1 12 ARG HA 4.780 . 4.780 4.154 4.044 4.192 . 0 0 "[ . 1]" 1
234 1 11 GLU QB 1 13 LYS H 4.480 . 4.480 4.356 4.287 4.472 . 0 0 "[ . 1]" 1
235 1 11 GLU QG 1 12 ARG H 3.980 . 3.980 3.266 3.155 3.432 . 0 0 "[ . 1]" 1
236 1 11 GLU QG 1 12 ARG HB2 5.140 . 5.140 5.024 4.919 5.174 0.034 7 0 "[ . 1]" 1
237 1 11 GLU QG 1 12 ARG QD 5.230 . 5.230 5.178 5.065 5.263 0.033 3 0 "[ . 1]" 1
238 1 11 GLU QG 1 12 ARG QG 4.950 . 4.950 3.439 3.244 3.624 . 0 0 "[ . 1]" 1
239 1 12 ARG H 1 12 ARG HA 2.840 . 2.840 2.829 2.815 2.843 0.003 1 0 "[ . 1]" 1
240 1 12 ARG H 1 12 ARG HB2 3.050 . 3.050 2.379 2.283 2.459 . 0 0 "[ . 1]" 1
241 1 12 ARG H 1 12 ARG HB3 3.580 . 3.580 3.578 3.546 3.595 0.015 2 0 "[ . 1]" 1
242 1 12 ARG H 1 12 ARG QD 4.130 . 4.130 3.908 3.836 3.964 . 0 0 "[ . 1]" 1
243 1 12 ARG H 1 12 ARG HE 5.500 . 5.500 5.143 4.772 5.252 . 0 0 "[ . 1]" 1
244 1 12 ARG H 1 12 ARG QG 3.400 . 3.400 2.416 2.234 2.573 . 0 0 "[ . 1]" 1
245 1 12 ARG H 1 13 LYS H 2.950 . 2.950 2.569 2.519 2.626 . 0 0 "[ . 1]" 1
246 1 12 ARG HA 1 12 ARG QD 4.520 . 4.520 4.145 3.926 4.196 . 0 0 "[ . 1]" 1
247 1 12 ARG HA 1 12 ARG HE 4.750 . 4.750 4.059 3.790 4.814 0.064 4 0 "[ . 1]" 1
248 1 12 ARG HA 1 12 ARG QG 3.410 . 3.410 2.342 2.306 2.389 . 0 0 "[ . 1]" 1
249 1 12 ARG HA 1 13 LYS H 3.560 . 3.560 3.482 3.461 3.509 . 0 0 "[ . 1]" 1
250 1 12 ARG HA 1 15 MET QB 3.850 . 3.850 2.521 2.058 2.868 . 0 0 "[ . 1]" 1
251 1 12 ARG HA 1 15 MET HG2 5.050 . 5.050 2.807 2.130 3.732 . 0 0 "[ . 1]" 1
252 1 12 ARG HA 1 15 MET QG 4.300 . 4.300 2.215 1.967 2.410 . 0 0 "[ . 1]" 1
253 1 12 ARG HA 1 15 MET HG3 5.050 . 5.050 2.476 2.256 2.862 . 0 0 "[ . 1]" 1
254 1 12 ARG HA 1 16 TRP HD1 4.770 . 4.770 4.758 4.627 4.817 0.047 4 0 "[ . 1]" 1
255 1 12 ARG HB2 1 12 ARG HE 4.400 . 4.400 3.464 3.181 4.421 0.021 4 0 "[ . 1]" 1
256 1 12 ARG HB2 1 13 LYS H 3.770 . 3.770 2.915 2.874 2.943 . 0 0 "[ . 1]" 1
257 1 12 ARG HB2 1 15 MET QG 4.980 . 4.980 4.864 4.561 5.020 0.040 5 0 "[ . 1]" 1
258 1 12 ARG HB2 1 16 TRP HD1 5.210 . 5.210 4.891 4.464 5.192 . 0 0 "[ . 1]" 1
259 1 12 ARG HB3 1 12 ARG HE 4.300 . 4.300 2.331 1.909 4.359 0.059 4 0 "[ . 1]" 1
260 1 12 ARG HB3 1 13 LYS H 3.840 . 3.840 3.759 3.624 3.853 0.013 2 0 "[ . 1]" 1
261 1 12 ARG HB3 1 16 TRP HD1 4.660 . 4.660 4.030 3.806 4.337 . 0 0 "[ . 1]" 1
262 1 12 ARG QD 1 13 LYS H 5.330 . 5.330 5.149 4.980 5.209 . 0 0 "[ . 1]" 1
263 1 12 ARG HE 1 12 ARG QG 3.880 . 3.880 2.463 2.215 2.564 . 0 0 "[ . 1]" 1
264 1 12 ARG QG 1 13 LYS H 4.530 . 4.530 4.236 4.113 4.330 . 0 0 "[ . 1]" 1
265 1 12 ARG QG 1 15 MET QG 5.170 . 5.170 3.485 3.021 3.805 . 0 0 "[ . 1]" 1
266 1 13 LYS H 1 13 LYS HB2 2.670 . 2.670 2.192 2.092 2.294 . 0 0 "[ . 1]" 1
267 1 13 LYS H 1 13 LYS HB3 3.390 . 3.390 3.083 2.753 3.531 0.141 8 0 "[ . 1]" 1
268 1 13 LYS H 1 13 LYS QE 5.500 . 5.500 5.301 4.633 5.589 0.089 4 0 "[ . 1]" 1
269 1 13 LYS H 1 13 LYS HG2 4.780 . 4.780 4.136 2.565 4.588 . 0 0 "[ . 1]" 1
270 1 13 LYS H 1 13 LYS QG 4.160 . 4.160 3.711 2.531 4.037 . 0 0 "[ . 1]" 1
271 1 13 LYS H 1 13 LYS HG3 4.780 . 4.780 4.312 3.637 4.489 . 0 0 "[ . 1]" 1
272 1 13 LYS H 1 14 LYS H 3.130 . 3.130 2.759 2.662 2.900 . 0 0 "[ . 1]" 1
273 1 13 LYS H 1 15 MET QG 5.080 . 5.080 4.560 4.427 4.719 . 0 0 "[ . 1]" 1
274 1 13 LYS HA 1 13 LYS QD 3.690 . 3.690 2.037 1.862 2.296 . 0 0 "[ . 1]" 1
275 1 13 LYS HA 1 13 LYS QE 5.500 . 5.500 3.621 3.486 3.878 . 0 0 "[ . 1]" 1
276 1 13 LYS HA 1 16 TRP HB3 4.850 . 4.850 4.759 4.673 4.909 0.059 4 0 "[ . 1]" 1
277 1 13 LYS HA 1 16 TRP HD1 4.310 . 4.310 2.257 2.158 2.408 . 0 0 "[ . 1]" 1
278 1 13 LYS HA 1 17 LEU H 4.640 . 4.640 4.299 4.082 4.464 . 0 0 "[ . 1]" 1
279 1 13 LYS HB3 1 14 LYS H 3.380 . 3.380 2.626 2.297 3.318 . 0 0 "[ . 1]" 1
280 1 13 LYS QD 1 16 TRP HD1 4.750 . 4.750 3.393 2.952 3.940 . 0 0 "[ . 1]" 1
281 1 13 LYS QD 1 16 TRP HE1 5.050 . 5.050 1.831 1.490 2.153 . 0 0 "[ . 1]" 1
282 1 13 LYS QD 1 16 TRP HZ2 5.410 . 5.410 3.700 2.260 4.431 . 0 0 "[ . 1]" 1
283 1 13 LYS QE 1 16 TRP HD1 4.500 . 4.500 4.570 4.529 4.651 0.151 8 0 "[ . 1]" 1
284 1 13 LYS QE 1 16 TRP HH2 5.500 . 5.500 4.787 4.118 5.597 0.097 8 0 "[ . 1]" 1
285 1 13 LYS QE 1 16 TRP HZ2 4.120 . 4.120 2.574 1.947 3.528 . 0 0 "[ . 1]" 1
286 1 13 LYS QE 1 17 LEU MD1 5.310 . 5.310 3.974 2.657 4.991 . 0 0 "[ . 1]" 1
287 1 13 LYS QE 1 17 LEU MD2 5.390 . 5.390 4.507 3.408 5.399 0.009 6 0 "[ . 1]" 1
288 1 13 LYS QG 1 16 TRP HD1 4.570 . 4.570 4.294 4.089 4.616 0.046 8 0 "[ . 1]" 1
289 1 13 LYS QG 1 16 TRP HZ2 4.860 . 4.860 3.680 2.824 4.755 . 0 0 "[ . 1]" 1
290 1 14 LYS H 1 14 LYS HB2 3.050 . 3.050 2.490 2.311 2.598 . 0 0 "[ . 1]" 1
291 1 14 LYS H 1 14 LYS QD 3.510 . 3.510 3.323 2.044 3.622 0.112 1 0 "[ . 1]" 1
292 1 14 LYS H 1 14 LYS QE 5.390 . 5.390 4.239 3.935 4.683 . 0 0 "[ . 1]" 1
293 1 14 LYS H 1 14 LYS HG2 3.860 . 3.860 3.156 2.128 3.965 0.105 2 0 "[ . 1]" 1
294 1 14 LYS H 1 14 LYS QG 3.940 . 3.940 2.266 2.072 3.378 . 0 0 "[ . 1]" 1
295 1 14 LYS H 1 14 LYS HG3 3.860 . 3.860 2.748 2.091 3.675 . 0 0 "[ . 1]" 1
296 1 14 LYS H 1 15 MET H 2.960 . 2.960 2.608 2.552 2.687 . 0 0 "[ . 1]" 1
297 1 14 LYS H 1 16 TRP HD1 5.020 . 5.020 5.059 4.965 5.121 0.101 7 0 "[ . 1]" 1
298 1 14 LYS H 1 17 LEU MD1 5.240 . 5.240 3.720 3.478 4.004 . 0 0 "[ . 1]" 1
299 1 14 LYS HA 1 14 LYS QE 4.770 . 4.770 4.222 2.879 4.696 . 0 0 "[ . 1]" 1
300 1 14 LYS HA 1 14 LYS QG 3.690 . 3.690 2.614 2.342 3.068 . 0 0 "[ . 1]" 1
301 1 14 LYS HA 1 17 LEU H 4.220 . 4.220 3.428 3.309 3.582 . 0 0 "[ . 1]" 1
302 1 14 LYS HA 1 17 LEU HB3 4.020 . 4.020 3.711 3.588 3.929 . 0 0 "[ . 1]" 1
303 1 14 LYS HA 1 17 LEU MD1 5.210 . 5.210 2.317 1.960 2.577 . 0 0 "[ . 1]" 1
304 1 14 LYS HA 1 17 LEU HG 4.380 . 4.380 3.879 3.535 4.193 . 0 0 "[ . 1]" 1
305 1 14 LYS HA 1 18 LEU H 5.210 . 5.210 3.740 3.483 4.064 . 0 0 "[ . 1]" 1
306 1 14 LYS HA 1 18 LEU QD 4.010 . 4.010 2.842 2.394 3.773 . 0 0 "[ . 1]" 1
307 1 14 LYS HB2 1 15 MET H 3.260 . 3.260 2.822 2.741 2.913 . 0 0 "[ . 1]" 1
308 1 14 LYS QE 1 17 LEU MD1 4.840 . 4.840 4.260 3.038 4.859 0.019 8 0 "[ . 1]" 1
309 1 14 LYS QE 1 18 LEU QD 5.010 . 5.010 4.309 2.678 4.844 . 0 0 "[ . 1]" 1
310 1 14 LYS QG 1 15 MET H 4.440 . 4.440 4.140 3.958 4.529 0.089 2 0 "[ . 1]" 1
311 1 15 MET H 1 15 MET QB 2.900 . 2.900 2.459 2.414 2.517 . 0 0 "[ . 1]" 1
312 1 15 MET H 1 15 MET HG2 3.820 . 3.820 2.577 2.084 3.504 . 0 0 "[ . 1]" 1
313 1 15 MET H 1 15 MET HG3 3.820 . 3.820 3.238 2.244 3.738 . 0 0 "[ . 1]" 1
314 1 15 MET H 1 16 TRP H 3.000 . 3.000 2.815 2.777 2.864 . 0 0 "[ . 1]" 1
315 1 15 MET H 1 16 TRP HA 5.490 . 5.490 5.362 5.330 5.401 . 0 0 "[ . 1]" 1
316 1 15 MET H 1 16 TRP HB3 5.280 . 5.280 5.253 5.168 5.306 0.026 6 0 "[ . 1]" 1
317 1 15 MET H 1 16 TRP HD1 4.460 . 4.460 4.475 4.389 4.517 0.057 2 0 "[ . 1]" 1
318 1 15 MET H 1 17 LEU H 4.020 . 4.020 3.960 3.900 4.029 0.009 4 0 "[ . 1]" 1
319 1 15 MET H 1 18 LEU H 5.040 . 5.040 4.802 4.674 4.955 . 0 0 "[ . 1]" 1
320 1 15 MET H 1 18 LEU QD 5.230 . 5.230 4.322 4.213 4.433 . 0 0 "[ . 1]" 1
321 1 15 MET HA 1 15 MET HG2 4.200 . 4.200 2.897 2.470 3.206 . 0 0 "[ . 1]" 1
322 1 15 MET HA 1 15 MET HG3 4.200 . 4.200 3.539 3.054 3.798 . 0 0 "[ . 1]" 1
323 1 15 MET HA 1 17 LEU H 4.610 . 4.610 4.504 4.380 4.614 0.004 8 0 "[ . 1]" 1
324 1 15 MET HA 1 17 LEU HB2 5.500 . 5.500 5.379 5.083 5.510 0.010 8 0 "[ . 1]" 1
325 1 15 MET HA 1 18 LEU H 4.270 . 4.270 3.992 3.640 4.217 . 0 0 "[ . 1]" 1
326 1 15 MET HA 1 18 LEU HB2 4.210 . 4.210 3.471 3.141 3.702 . 0 0 "[ . 1]" 1
327 1 15 MET HA 1 18 LEU HB3 5.500 . 5.500 4.973 4.596 5.269 . 0 0 "[ . 1]" 1
328 1 15 MET HA 1 18 LEU QD 4.210 . 4.210 3.504 2.830 3.830 . 0 0 "[ . 1]" 1
329 1 15 MET QB 1 16 TRP H 3.350 . 3.350 2.432 2.351 2.497 . 0 0 "[ . 1]" 1
330 1 15 MET QB 1 16 TRP HD1 4.480 . 4.480 4.024 3.742 4.203 . 0 0 "[ . 1]" 1
331 1 15 MET QB 1 17 LEU H 4.890 . 4.890 4.466 4.415 4.503 . 0 0 "[ . 1]" 1
332 1 15 MET QG 1 16 TRP H 4.270 . 4.270 4.029 3.941 4.130 . 0 0 "[ . 1]" 1
333 1 15 MET HG2 1 16 TRP H 4.990 . 4.990 4.484 4.199 4.990 0.000 3 0 "[ . 1]" 1
334 1 15 MET HG3 1 16 TRP H 4.990 . 4.990 4.683 4.274 4.940 . 0 0 "[ . 1]" 1
335 1 16 TRP H 1 16 TRP HB2 3.700 . 3.700 3.650 3.639 3.660 . 0 0 "[ . 1]" 1
336 1 16 TRP H 1 16 TRP HB3 3.140 . 3.140 2.566 2.519 2.616 . 0 0 "[ . 1]" 1
337 1 16 TRP H 1 16 TRP HD1 3.530 . 3.530 2.723 2.654 2.768 . 0 0 "[ . 1]" 1
338 1 16 TRP H 1 17 LEU H 3.020 . 3.020 2.436 2.413 2.471 . 0 0 "[ . 1]" 1
339 1 16 TRP H 1 17 LEU HB2 4.850 . 4.850 4.421 4.349 4.454 . 0 0 "[ . 1]" 1
340 1 16 TRP H 1 17 LEU MD1 5.020 . 5.020 4.985 4.943 5.031 0.011 2 0 "[ . 1]" 1
341 1 16 TRP H 1 17 LEU HG 4.730 . 4.730 4.584 4.482 4.687 . 0 0 "[ . 1]" 1
342 1 16 TRP HA 1 16 TRP HD1 4.680 . 4.680 4.610 4.571 4.640 . 0 0 "[ . 1]" 1
343 1 16 TRP HA 1 16 TRP HE3 4.050 . 4.050 4.027 3.952 4.074 0.024 7 0 "[ . 1]" 1
344 1 16 TRP HA 1 18 LEU H 4.640 . 4.640 4.364 4.024 4.598 . 0 0 "[ . 1]" 1
345 1 16 TRP HA 1 19 LYS H 4.580 . 4.580 3.197 3.106 3.432 . 0 0 "[ . 1]" 1
346 1 16 TRP HA 1 19 LYS HB2 4.920 . 4.920 2.785 2.353 3.230 . 0 0 "[ . 1]" 1
347 1 16 TRP HA 1 19 LYS HB3 4.920 . 4.920 2.732 2.159 4.086 . 0 0 "[ . 1]" 1
348 1 16 TRP HA 1 19 LYS QD 5.010 . 5.010 4.007 2.598 5.074 0.064 8 0 "[ . 1]" 1
349 1 16 TRP HB2 1 16 TRP HD1 3.830 . 3.830 3.772 3.754 3.797 . 0 0 "[ . 1]" 1
350 1 16 TRP HB2 1 16 TRP HE3 3.530 . 3.530 2.646 2.610 2.679 . 0 0 "[ . 1]" 1
351 1 16 TRP HB2 1 17 LEU H 4.180 . 4.180 4.048 4.010 4.084 . 0 0 "[ . 1]" 1
352 1 16 TRP HB2 1 17 LEU HG 5.500 . 5.500 5.357 5.325 5.392 . 0 0 "[ . 1]" 1
353 1 16 TRP HB2 1 20 ILE MD 5.110 . 5.110 3.720 2.342 3.941 . 0 0 "[ . 1]" 1
354 1 16 TRP HB3 1 16 TRP HD1 3.400 . 3.400 2.624 2.603 2.654 . 0 0 "[ . 1]" 1
355 1 16 TRP HB3 1 16 TRP HE3 4.180 . 4.180 4.142 4.118 4.161 . 0 0 "[ . 1]" 1
356 1 16 TRP HB3 1 17 LEU H 3.960 . 3.960 3.977 3.935 4.021 0.061 6 0 "[ . 1]" 1
357 1 16 TRP HB3 1 17 LEU HG 5.500 . 5.500 5.563 5.531 5.592 0.092 7 0 "[ . 1]" 1
358 1 16 TRP HB3 1 20 ILE MD 5.330 . 5.330 5.159 3.724 5.369 0.039 1 0 "[ . 1]" 1
359 1 16 TRP HD1 1 17 LEU H 4.160 . 4.160 3.906 3.827 3.987 . 0 0 "[ . 1]" 1
360 1 16 TRP HE1 1 17 LEU MD1 4.370 . 4.370 4.098 3.882 4.258 . 0 0 "[ . 1]" 1
361 1 16 TRP HE1 1 17 LEU MD2 4.700 . 4.700 4.553 4.472 4.656 . 0 0 "[ . 1]" 1
362 1 16 TRP HE3 1 17 LEU H 4.280 . 4.280 4.055 3.972 4.139 . 0 0 "[ . 1]" 1
363 1 16 TRP HE3 1 17 LEU HA 4.440 . 4.440 3.108 3.028 3.185 . 0 0 "[ . 1]" 1
364 1 16 TRP HE3 1 17 LEU HB2 5.500 . 5.500 5.535 5.507 5.566 0.066 2 0 "[ . 1]" 1
365 1 16 TRP HE3 1 17 LEU MD2 5.140 . 5.140 3.788 3.689 3.886 . 0 0 "[ . 1]" 1
366 1 16 TRP HE3 1 17 LEU HG 4.330 . 4.330 4.299 4.235 4.340 0.010 1 0 "[ . 1]" 1
367 1 16 TRP HE3 1 20 ILE MD 4.590 . 4.590 1.998 1.879 2.121 . 0 0 "[ . 1]" 1
368 1 16 TRP HE3 1 20 ILE MG 4.720 . 4.720 4.547 3.388 4.812 0.092 3 0 "[ . 1]" 1
369 1 16 TRP HH2 1 17 LEU HA 4.490 . 4.490 4.620 4.575 4.693 0.203 7 0 "[ . 1]" 1
370 1 16 TRP HH2 1 17 LEU MD1 4.570 . 4.570 4.573 4.493 4.612 0.042 5 0 "[ . 1]" 1
371 1 16 TRP HH2 1 17 LEU MD2 4.510 . 4.510 2.667 2.622 2.702 . 0 0 "[ . 1]" 1
372 1 16 TRP HH2 1 17 LEU HG 4.670 . 4.670 4.088 4.042 4.156 . 0 0 "[ . 1]" 1
373 1 16 TRP HH2 1 20 ILE MD 5.150 . 5.150 4.228 4.098 4.956 . 0 0 "[ . 1]" 1
374 1 16 TRP HZ2 1 17 LEU MD1 4.720 . 4.720 3.753 3.619 3.871 . 0 0 "[ . 1]" 1
375 1 16 TRP HZ2 1 17 LEU MD2 5.090 . 5.090 3.081 3.006 3.160 . 0 0 "[ . 1]" 1
376 1 16 TRP HZ2 1 20 ILE MD 5.500 . 5.500 5.537 5.459 5.625 0.125 1 0 "[ . 1]" 1
377 1 16 TRP HZ3 1 17 LEU MD2 5.160 . 5.160 2.964 2.844 3.090 . 0 0 "[ . 1]" 1
378 1 16 TRP HZ3 1 20 ILE MD 4.500 . 4.500 2.138 1.935 3.373 . 0 0 "[ . 1]" 1
379 1 16 TRP HZ3 1 20 ILE MG 4.310 . 4.310 4.065 3.297 4.358 0.048 8 0 "[ . 1]" 1
380 1 17 LEU H 1 17 LEU HB2 3.150 . 3.150 2.278 2.223 2.319 . 0 0 "[ . 1]" 1
381 1 17 LEU H 1 17 LEU HB3 3.680 . 3.680 3.542 3.518 3.559 . 0 0 "[ . 1]" 1
382 1 17 LEU H 1 17 LEU MD1 3.950 . 3.950 3.534 3.502 3.579 . 0 0 "[ . 1]" 1
383 1 17 LEU H 1 17 LEU MD2 4.290 . 4.290 3.815 3.755 3.887 . 0 0 "[ . 1]" 1
384 1 17 LEU H 1 17 LEU HG 3.040 . 3.040 2.680 2.598 2.806 . 0 0 "[ . 1]" 1
385 1 17 LEU H 1 18 LEU H 3.180 . 3.180 2.676 2.630 2.729 . 0 0 "[ . 1]" 1
386 1 17 LEU H 1 18 LEU HA 5.320 . 5.320 5.294 5.254 5.333 0.013 8 0 "[ . 1]" 1
387 1 17 LEU H 1 18 LEU QD 4.620 . 4.620 3.935 3.827 4.404 . 0 0 "[ . 1]" 1
388 1 17 LEU HA 1 17 LEU MD2 4.230 . 4.230 2.056 2.041 2.079 . 0 0 "[ . 1]" 1
389 1 17 LEU HA 1 17 LEU HG 3.770 . 3.770 2.760 2.727 2.793 . 0 0 "[ . 1]" 1
390 1 17 LEU HB2 1 17 LEU MD1 3.550 . 3.550 2.261 2.249 2.277 . 0 0 "[ . 1]" 1
391 1 17 LEU HB2 1 17 LEU MD2 3.450 . 3.450 3.180 3.176 3.182 . 0 0 "[ . 1]" 1
392 1 17 LEU HB2 1 18 LEU H 3.260 . 3.260 2.593 2.441 2.855 . 0 0 "[ . 1]" 1
393 1 17 LEU HB2 1 18 LEU QD 3.630 . 3.630 2.774 2.527 3.301 . 0 0 "[ . 1]" 1
394 1 17 LEU HB3 1 17 LEU MD1 3.570 . 3.570 2.465 2.452 2.479 . 0 0 "[ . 1]" 1
395 1 17 LEU HB3 1 17 LEU MD2 3.620 . 3.620 2.277 2.268 2.288 . 0 0 "[ . 1]" 1
396 1 17 LEU HB3 1 18 LEU H 3.750 . 3.750 3.304 3.134 3.543 . 0 0 "[ . 1]" 1
397 1 17 LEU HB3 1 18 LEU HA 4.540 . 4.540 4.138 3.983 4.243 . 0 0 "[ . 1]" 1
398 1 17 LEU MD1 1 18 LEU H 4.780 . 4.780 4.440 4.303 4.672 . 0 0 "[ . 1]" 1
399 1 18 LEU H 1 18 LEU HB2 3.130 . 3.130 2.264 2.185 2.688 . 0 0 "[ . 1]" 1
400 1 18 LEU H 1 18 LEU HB3 4.020 . 4.020 3.517 3.486 3.610 . 0 0 "[ . 1]" 1
401 1 18 LEU H 1 18 LEU QD 4.040 . 4.040 2.319 2.188 2.669 . 0 0 "[ . 1]" 1
402 1 18 LEU H 1 19 LYS H 3.240 . 3.240 2.489 2.410 2.547 . 0 0 "[ . 1]" 1
403 1 18 LEU HA 1 18 LEU QD . . 3.170 2.315 2.160 2.405 . 0 0 "[ . 1]" 1
404 1 18 LEU HA 1 19 LYS H 3.540 . 3.540 3.457 3.382 3.505 . 0 0 "[ . 1]" 1
405 1 18 LEU HB3 1 19 LYS H 3.950 . 3.950 3.697 3.545 3.855 . 0 0 "[ . 1]" 1
406 1 18 LEU QD 1 19 LYS H 4.990 . 4.990 3.953 3.890 4.033 . 0 0 "[ . 1]" 1
407 1 19 LYS H 1 19 LYS HA 2.940 . 2.940 2.851 2.801 2.928 . 0 0 "[ . 1]" 1
408 1 19 LYS H 1 19 LYS QB 2.890 . 2.890 2.292 2.209 2.503 . 0 0 "[ . 1]" 1
409 1 19 LYS H 1 19 LYS QE 5.500 . 5.500 4.443 3.883 5.740 0.240 1 0 "[ . 1]" 1
410 1 19 LYS HA 1 21 SER H 4.680 . 4.680 4.176 3.681 4.759 0.079 5 0 "[ . 1]" 1
411 1 20 ILE H 1 20 ILE HB 3.450 . 3.450 2.511 2.437 2.611 . 0 0 "[ . 1]" 1
412 1 20 ILE H 1 20 ILE MD 4.620 . 4.620 3.541 3.097 3.776 . 0 0 "[ . 1]" 1
413 1 20 ILE H 1 20 ILE HG12 3.860 . 3.860 2.977 2.009 3.667 . 0 0 "[ . 1]" 1
414 1 20 ILE H 1 20 ILE QG 3.330 . 3.330 2.240 1.998 2.439 . 0 0 "[ . 1]" 1
415 1 20 ILE H 1 20 ILE HG13 3.860 . 3.860 2.842 2.075 3.819 . 0 0 "[ . 1]" 1
416 1 20 ILE H 1 20 ILE MG 3.910 . 3.910 3.775 3.761 3.810 . 0 0 "[ . 1]" 1
417 1 20 ILE H 1 21 SER H 3.440 . 3.440 2.502 2.236 2.878 . 0 0 "[ . 1]" 1
418 1 20 ILE H 1 22 ASN QB 5.500 . 5.500 4.987 4.687 5.473 . 0 0 "[ . 1]" 1
419 1 20 ILE HA 1 20 ILE MG 3.040 . 3.040 2.428 2.345 2.495 . 0 0 "[ . 1]" 1
420 1 20 ILE HA 1 21 SER H 3.470 . 3.470 3.488 3.387 3.547 0.077 2 0 "[ . 1]" 1
421 1 20 ILE HA 1 22 ASN H 4.780 . 4.780 3.995 3.415 4.561 . 0 0 "[ . 1]" 1
422 1 20 ILE HB 1 21 SER H 4.150 . 4.150 2.808 2.315 3.221 . 0 0 "[ . 1]" 1
423 1 20 ILE QG 1 21 SER H 4.770 . 4.770 4.052 3.913 4.163 . 0 0 "[ . 1]" 1
424 1 20 ILE MG 1 21 SER H 3.960 . 3.960 3.547 3.097 3.914 . 0 0 "[ . 1]" 1
425 1 20 ILE MG 1 21 SER QB 4.830 . 4.830 4.150 3.642 4.721 . 0 0 "[ . 1]" 1
426 1 20 ILE MG 1 22 ASN H 4.990 . 4.990 4.757 4.472 5.026 0.036 9 0 "[ . 1]" 1
427 1 21 SER H 1 21 SER QB 3.420 . 3.420 2.466 2.251 2.812 . 0 0 "[ . 1]" 1
428 1 21 SER H 1 22 ASN H 3.370 . 3.370 2.430 2.276 2.572 . 0 0 "[ . 1]" 1
429 1 21 SER HA 1 22 ASN H 3.540 . 3.540 3.384 3.244 3.497 . 0 0 "[ . 1]" 1
430 1 21 SER QB 1 22 ASN H 4.430 . 4.430 3.291 2.679 3.672 . 0 0 "[ . 1]" 1
stop_
save_