NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378141 |
1gw3   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gw3
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 386
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 0.860
_Distance_constraint_stats_list.Viol_max 0.311
_Distance_constraint_stats_list.Viol_rms 0.0176
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0358
_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 PRO 0.000 0.000 . 0 "[ ]"
1 3 LEU 0.015 0.015 1 0 "[ ]"
1 4 GLY 0.000 0.000 . 0 "[ ]"
1 5 GLU 0.003 0.003 1 0 "[ ]"
1 6 GLU 0.031 0.028 1 0 "[ ]"
1 7 MET 0.000 0.000 . 0 "[ ]"
1 8 ARG 0.030 0.030 1 0 "[ ]"
1 9 ASP 0.012 0.012 1 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 11 ALA 0.002 0.002 1 0 "[ ]"
1 12 ARG 0.015 0.015 1 0 "[ ]"
1 13 ALA 0.048 0.036 1 0 "[ ]"
1 14 HIS 0.044 0.042 1 0 "[ ]"
1 15 VAL 0.000 0.000 . 0 "[ ]"
1 16 ASP 0.000 0.000 . 0 "[ ]"
1 17 ALA 0.000 0.000 . 0 "[ ]"
1 18 LEU 0.042 0.042 1 0 "[ ]"
1 19 ARG 0.000 0.000 1 0 "[ ]"
1 20 THR 0.002 0.002 1 0 "[ ]"
1 21 HIS 0.015 0.012 1 0 "[ ]"
1 22 LEU 0.013 0.013 1 0 "[ ]"
1 23 ALA 0.311 0.311 1 0 "[ ]"
1 24 PRO 0.370 0.311 1 0 "[ ]"
1 25 TYR 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 ASP 0.000 0.000 . 0 "[ ]"
1 28 GLU 0.067 0.060 1 0 "[ ]"
1 29 LEU 0.000 0.000 . 0 "[ ]"
1 30 ARG 0.000 0.000 . 0 "[ ]"
1 31 GLN 0.000 0.000 . 0 "[ ]"
1 32 ARG 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.019 0.019 1 0 "[ ]"
1 34 ALA 0.027 0.027 1 0 "[ ]"
1 35 ALA 0.000 0.000 . 0 "[ ]"
1 36 ARG 0.036 0.017 1 0 "[ ]"
1 37 LEU 0.005 0.005 1 0 "[ ]"
1 38 GLU 0.000 0.000 . 0 "[ ]"
1 39 ALA 0.000 0.000 . 0 "[ ]"
1 40 LEU 0.087 0.087 1 0 "[ ]"
1 41 LYS 0.000 0.000 . 0 "[ ]"
1 42 GLU 0.000 0.000 . 0 "[ ]"
1 43 ASN 0.000 0.000 . 0 "[ ]"
1 44 GLY 0.000 0.000 . 0 "[ ]"
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 PRO HA 1 2 PRO HD2 3.800 . 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 1
2 1 2 PRO HA 1 2 PRO HD3 3.800 . 5.000 3.625 3.625 3.625 . 0 0 "[ ]" 1
3 1 2 PRO HA 1 3 LEU H 2.800 . 2.800 2.281 2.281 2.281 . 0 0 "[ ]" 1
4 1 3 LEU H 1 3 LEU HB2 3.800 . 3.800 2.641 2.641 2.641 . 0 0 "[ ]" 1
5 1 3 LEU H 1 3 LEU HB3 3.800 . 3.800 3.815 3.815 3.815 0.015 1 0 "[ ]" 1
6 1 3 LEU HA 1 3 LEU MD1 3.800 . 5.800 3.796 3.796 3.796 . 0 0 "[ ]" 1
7 1 3 LEU HA 1 3 LEU MD2 3.800 . 5.800 2.167 2.167 2.167 . 0 0 "[ ]" 1
8 1 3 LEU HA 1 4 GLY H 3.800 . 3.800 2.574 2.574 2.574 . 0 0 "[ ]" 1
9 1 3 LEU HB2 1 4 GLY H 3.800 . 3.800 3.122 3.122 3.122 . 0 0 "[ ]" 1
10 1 3 LEU MD1 1 7 MET HG2 5.000 . 7.000 4.135 4.135 4.135 . 0 0 "[ ]" 1
11 1 3 LEU MD1 1 7 MET HG3 5.000 . 7.000 3.076 3.076 3.076 . 0 0 "[ ]" 1
12 1 4 GLY H 1 5 GLU H 2.800 . 2.800 2.682 2.682 2.682 . 0 0 "[ ]" 1
13 1 4 GLY QA 1 5 GLU H 3.800 . 4.500 2.290 2.290 2.290 . 0 0 "[ ]" 1
14 1 5 GLU H 1 5 GLU QB 2.800 . 3.800 3.402 3.402 3.402 . 0 0 "[ ]" 1
15 1 5 GLU H 1 5 GLU HG2 5.000 . 5.000 3.040 3.040 3.040 . 0 0 "[ ]" 1
16 1 5 GLU H 1 5 GLU HG3 5.000 . 5.000 4.503 4.503 4.503 . 0 0 "[ ]" 1
17 1 5 GLU H 1 6 GLU H 2.800 . 2.800 2.803 2.803 2.803 0.003 1 0 "[ ]" 1
18 1 5 GLU HA 1 8 ARG H 3.800 . 3.800 3.661 3.661 3.661 . 0 0 "[ ]" 1
19 1 5 GLU HA 1 9 ASP H 5.000 . 5.000 3.655 3.655 3.655 . 0 0 "[ ]" 1
20 1 6 GLU H 1 6 GLU HA 2.800 . 2.950 2.978 2.978 2.978 0.028 1 0 "[ ]" 1
21 1 6 GLU HA 1 9 ASP HB2 3.800 . 3.800 3.341 3.341 3.341 . 0 0 "[ ]" 1
22 1 6 GLU HA 1 9 ASP HB3 3.800 . 3.800 2.422 2.422 2.422 . 0 0 "[ ]" 1
23 1 6 GLU HB3 1 7 MET H 3.800 . 3.800 2.763 2.763 2.763 . 0 0 "[ ]" 1
24 1 7 MET H 1 7 MET HA 2.800 . 3.000 2.947 2.947 2.947 . 0 0 "[ ]" 1
25 1 7 MET H 1 7 MET HB3 2.800 . 2.800 2.620 2.620 2.620 . 0 0 "[ ]" 1
26 1 7 MET H 1 7 MET HG2 5.000 . 5.000 4.572 4.572 4.572 . 0 0 "[ ]" 1
27 1 7 MET H 1 7 MET HG3 5.000 . 5.000 4.719 4.719 4.719 . 0 0 "[ ]" 1
28 1 7 MET H 1 8 ARG H 2.800 . 2.800 2.543 2.543 2.543 . 0 0 "[ ]" 1
29 1 8 ARG H 1 8 ARG HA 2.800 . 3.000 3.030 3.030 3.030 0.030 1 0 "[ ]" 1
30 1 8 ARG H 1 8 ARG HB2 2.800 . 3.800 2.270 2.270 2.270 . 0 0 "[ ]" 1
31 1 8 ARG H 1 8 ARG HB3 2.800 . 3.800 3.385 3.385 3.385 . 0 0 "[ ]" 1
32 1 8 ARG H 1 8 ARG HG3 3.800 . 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 1
33 1 8 ARG HA 1 8 ARG HB2 2.800 . 3.000 2.981 2.981 2.981 . 0 0 "[ ]" 1
34 1 8 ARG HA 1 8 ARG HE 3.800 . 4.500 3.769 3.769 3.769 . 0 0 "[ ]" 1
35 1 8 ARG HA 1 8 ARG HG3 3.800 . 3.800 3.625 3.625 3.625 . 0 0 "[ ]" 1
36 1 8 ARG HA 1 9 ASP H 3.800 . 3.800 3.382 3.382 3.382 . 0 0 "[ ]" 1
37 1 8 ARG HA 1 11 ALA H 3.800 . 3.800 3.223 3.223 3.223 . 0 0 "[ ]" 1
38 1 8 ARG HA 1 11 ALA MB 2.800 . 4.800 3.121 3.121 3.121 . 0 0 "[ ]" 1
39 1 8 ARG HB2 1 9 ASP H 3.800 . 3.800 3.543 3.543 3.543 . 0 0 "[ ]" 1
40 1 8 ARG HB3 1 9 ASP H 3.800 . 3.800 3.645 3.645 3.645 . 0 0 "[ ]" 1
41 1 8 ARG HE 1 8 ARG HG2 3.800 . 3.800 2.450 2.450 2.450 . 0 0 "[ ]" 1
42 1 8 ARG HE 1 8 ARG HG3 3.800 . 3.800 3.310 3.310 3.310 . 0 0 "[ ]" 1
43 1 9 ASP H 1 9 ASP HA 2.800 . 3.000 2.918 2.918 2.918 . 0 0 "[ ]" 1
44 1 9 ASP H 1 9 ASP HB2 3.800 . 3.800 2.667 2.667 2.667 . 0 0 "[ ]" 1
45 1 9 ASP H 1 9 ASP HB3 2.800 . 2.800 2.526 2.526 2.526 . 0 0 "[ ]" 1
46 1 9 ASP HA 1 10 ARG H 3.800 . 3.800 3.464 3.464 3.464 . 0 0 "[ ]" 1
47 1 9 ASP HA 1 12 ARG H 3.800 . 3.800 2.556 2.556 2.556 . 0 0 "[ ]" 1
48 1 9 ASP HA 1 12 ARG QB 3.800 . 4.500 2.144 2.144 2.144 . 0 0 "[ ]" 1
49 1 9 ASP HA 1 12 ARG QD 5.000 . 6.000 4.365 4.365 4.365 . 0 0 "[ ]" 1
50 1 9 ASP HA 1 13 ALA H 5.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
51 1 9 ASP HB2 1 10 ARG H 5.000 . 5.000 4.064 4.064 4.064 . 0 0 "[ ]" 1
52 1 9 ASP HB3 1 10 ARG H 5.000 . 5.000 2.940 2.940 2.940 . 0 0 "[ ]" 1
53 1 10 ARG H 1 10 ARG HA 2.800 . 3.000 2.893 2.893 2.893 . 0 0 "[ ]" 1
54 1 10 ARG H 1 10 ARG QB 2.800 . 3.800 2.431 2.431 2.431 . 0 0 "[ ]" 1
55 1 10 ARG H 1 10 ARG HE 5.000 . 5.000 4.470 4.470 4.470 . 0 0 "[ ]" 1
56 1 10 ARG H 1 10 ARG HG2 3.800 . 3.800 3.098 3.098 3.098 . 0 0 "[ ]" 1
57 1 10 ARG H 1 10 ARG HG3 3.800 . 3.800 2.721 2.721 2.721 . 0 0 "[ ]" 1
58 1 10 ARG H 1 11 ALA H 2.800 . 2.800 2.680 2.680 2.680 . 0 0 "[ ]" 1
59 1 10 ARG HA 1 10 ARG HE 5.000 . 5.000 4.929 4.929 4.929 . 0 0 "[ ]" 1
60 1 10 ARG HA 1 11 ALA H 3.800 . 3.800 3.494 3.494 3.494 . 0 0 "[ ]" 1
61 1 10 ARG HA 1 14 HIS HD2 6.000 . 6.000 5.549 5.549 5.549 . 0 0 "[ ]" 1
62 1 10 ARG QB 1 11 ALA H 3.800 . 4.500 2.673 2.673 2.673 . 0 0 "[ ]" 1
63 1 10 ARG HE 1 10 ARG HG3 3.800 . 3.800 2.490 2.490 2.490 . 0 0 "[ ]" 1
64 1 11 ALA H 1 11 ALA HA 2.800 . 3.000 2.974 2.974 2.974 . 0 0 "[ ]" 1
65 1 11 ALA H 1 11 ALA MB 2.800 . 4.800 2.274 2.274 2.274 . 0 0 "[ ]" 1
66 1 11 ALA H 1 12 ARG H 5.000 . 5.000 2.444 2.444 2.444 . 0 0 "[ ]" 1
67 1 11 ALA HA 1 12 ARG H 3.800 . 3.800 3.485 3.485 3.485 . 0 0 "[ ]" 1
68 1 11 ALA HA 1 14 HIS H 3.800 . 3.800 3.802 3.802 3.802 0.002 1 0 "[ ]" 1
69 1 11 ALA HA 1 14 HIS HB3 5.000 . 5.000 4.806 4.806 4.806 . 0 0 "[ ]" 1
70 1 11 ALA HA 1 14 HIS HD2 3.800 . 3.800 2.863 2.863 2.863 . 0 0 "[ ]" 1
71 1 11 ALA HA 1 15 VAL MG1 6.000 . 8.000 5.826 5.826 5.826 . 0 0 "[ ]" 1
72 1 11 ALA MB 1 12 ARG H 3.800 . 5.500 2.738 2.738 2.738 . 0 0 "[ ]" 1
73 1 11 ALA MB 1 14 HIS HD2 6.000 . 8.000 4.240 4.240 4.240 . 0 0 "[ ]" 1
74 1 12 ARG H 1 12 ARG HA 2.800 . 3.000 3.015 3.015 3.015 0.015 1 0 "[ ]" 1
75 1 12 ARG H 1 12 ARG QB 2.800 . 3.800 2.604 2.604 2.604 . 0 0 "[ ]" 1
76 1 12 ARG H 1 12 ARG HE 5.000 . 5.000 4.971 4.971 4.971 . 0 0 "[ ]" 1
77 1 12 ARG H 1 13 ALA H 3.800 . 3.800 3.028 3.028 3.028 . 0 0 "[ ]" 1
78 1 12 ARG H 1 13 ALA MB 5.000 . 7.000 3.995 3.995 3.995 . 0 0 "[ ]" 1
79 1 12 ARG HA 1 12 ARG HE 5.000 . 5.000 4.843 4.843 4.843 . 0 0 "[ ]" 1
80 1 12 ARG HA 1 13 ALA H 3.800 . 3.800 2.795 2.795 2.795 . 0 0 "[ ]" 1
81 1 12 ARG HA 1 15 VAL H 3.800 . 3.800 3.618 3.618 3.618 . 0 0 "[ ]" 1
82 1 12 ARG HA 1 15 VAL HB 3.800 . 3.800 2.740 2.740 2.740 . 0 0 "[ ]" 1
83 1 12 ARG HA 1 15 VAL MG1 2.800 . 4.800 3.838 3.838 3.838 . 0 0 "[ ]" 1
84 1 12 ARG HA 1 15 VAL MG2 3.800 . 5.500 3.686 3.686 3.686 . 0 0 "[ ]" 1
85 1 12 ARG QB 1 13 ALA H 3.800 . 4.500 3.872 3.872 3.872 . 0 0 "[ ]" 1
86 1 12 ARG QD 1 15 VAL MG1 5.000 . 8.000 3.568 3.568 3.568 . 0 0 "[ ]" 1
87 1 12 ARG QD 1 15 VAL MG2 5.000 . 8.000 3.412 3.412 3.412 . 0 0 "[ ]" 1
88 1 12 ARG HE 1 12 ARG HG2 3.800 . 3.800 2.699 2.699 2.699 . 0 0 "[ ]" 1
89 1 12 ARG HE 1 12 ARG HG3 3.800 . 3.800 2.235 2.235 2.235 . 0 0 "[ ]" 1
90 1 12 ARG QH 1 15 VAL MG2 5.000 . 9.000 2.895 2.895 2.895 . 0 0 "[ ]" 1
91 1 13 ALA H 1 13 ALA HA 2.800 . 3.000 3.036 3.036 3.036 0.036 1 0 "[ ]" 1
92 1 13 ALA H 1 13 ALA MB 2.800 . 4.800 2.640 2.640 2.640 . 0 0 "[ ]" 1
93 1 13 ALA HA 1 16 ASP H 5.000 . 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
94 1 13 ALA HA 1 16 ASP QB 3.800 . 4.500 3.443 3.443 3.443 . 0 0 "[ ]" 1
95 1 13 ALA MB 1 14 HIS H 3.800 . 5.500 2.486 2.486 2.486 . 0 0 "[ ]" 1
96 1 13 ALA MB 1 14 HIS HA 5.000 . 7.000 4.066 4.066 4.066 . 0 0 "[ ]" 1
97 1 13 ALA MB 1 14 HIS HD2 3.800 . 5.800 4.099 4.099 4.099 . 0 0 "[ ]" 1
98 1 14 HIS H 1 14 HIS HA 2.800 . 3.800 3.007 3.007 3.007 . 0 0 "[ ]" 1
99 1 14 HIS H 1 14 HIS HB2 3.800 . 3.800 3.654 3.654 3.654 . 0 0 "[ ]" 1
100 1 14 HIS H 1 14 HIS HB3 3.800 . 3.800 2.431 2.431 2.431 . 0 0 "[ ]" 1
101 1 14 HIS H 1 14 HIS HD2 3.800 . 3.800 1.971 1.971 1.971 . 0 0 "[ ]" 1
102 1 14 HIS H 1 15 VAL H 2.800 . 2.800 2.419 2.419 2.419 . 0 0 "[ ]" 1
103 1 14 HIS H 1 15 VAL MG2 5.000 . 7.000 4.158 4.158 4.158 . 0 0 "[ ]" 1
104 1 14 HIS HA 1 14 HIS HD2 5.000 . 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
105 1 14 HIS HA 1 15 VAL H 5.000 . 5.000 3.315 3.315 3.315 . 0 0 "[ ]" 1
106 1 14 HIS HA 1 17 ALA H 5.000 . 5.000 3.305 3.305 3.305 . 0 0 "[ ]" 1
107 1 14 HIS HA 1 17 ALA MB 3.800 . 5.500 2.744 2.744 2.744 . 0 0 "[ ]" 1
108 1 14 HIS HB2 1 14 HIS HD2 3.800 . 3.800 3.842 3.842 3.842 0.042 1 0 "[ ]" 1
109 1 14 HIS HB3 1 14 HIS HD2 3.800 . 3.800 3.214 3.214 3.214 . 0 0 "[ ]" 1
110 1 14 HIS HB3 1 15 VAL H 5.000 . 5.000 4.092 4.092 4.092 . 0 0 "[ ]" 1
111 1 14 HIS HD2 1 18 LEU HB2 5.000 . 5.500 5.369 5.369 5.369 . 0 0 "[ ]" 1
112 1 15 VAL H 1 15 VAL HA 2.800 . 3.800 3.005 3.005 3.005 . 0 0 "[ ]" 1
113 1 15 VAL H 1 15 VAL HB 2.800 . 2.800 2.279 2.279 2.279 . 0 0 "[ ]" 1
114 1 15 VAL H 1 15 VAL MG1 2.800 . 4.800 3.801 3.801 3.801 . 0 0 "[ ]" 1
115 1 15 VAL H 1 16 ASP H 2.800 . 2.800 2.304 2.304 2.304 . 0 0 "[ ]" 1
116 1 15 VAL HA 1 15 VAL MG1 2.800 . 4.800 2.817 2.817 2.817 . 0 0 "[ ]" 1
117 1 15 VAL HA 1 15 VAL MG2 2.800 . 4.800 2.433 2.433 2.433 . 0 0 "[ ]" 1
118 1 15 VAL HA 1 16 ASP H 3.800 . 3.800 3.483 3.483 3.483 . 0 0 "[ ]" 1
119 1 15 VAL HA 1 18 LEU HB2 3.800 . 3.800 2.073 2.073 2.073 . 0 0 "[ ]" 1
120 1 15 VAL HA 1 18 LEU HB3 3.800 . 3.800 2.847 2.847 2.847 . 0 0 "[ ]" 1
121 1 15 VAL HA 1 18 LEU MD1 3.800 . 5.500 4.574 4.574 4.574 . 0 0 "[ ]" 1
122 1 15 VAL HA 1 18 LEU MD2 3.800 . 5.500 3.924 3.924 3.924 . 0 0 "[ ]" 1
123 1 15 VAL HB 1 16 ASP H 3.800 . 3.800 2.848 2.848 2.848 . 0 0 "[ ]" 1
124 1 15 VAL MG1 1 16 ASP H 3.800 . 5.500 3.337 3.337 3.337 . 0 0 "[ ]" 1
125 1 15 VAL MG1 1 17 ALA H 5.000 . 7.000 4.937 4.937 4.937 . 0 0 "[ ]" 1
126 1 15 VAL MG2 1 16 ASP H 3.800 . 5.500 4.169 4.169 4.169 . 0 0 "[ ]" 1
127 1 15 VAL MG2 1 17 ALA H 5.000 . 7.000 5.530 5.530 5.530 . 0 0 "[ ]" 1
128 1 15 VAL MG2 1 19 ARG HE 5.000 . 7.000 5.041 5.041 5.041 . 0 0 "[ ]" 1
129 1 16 ASP H 1 16 ASP HA 2.800 . 3.000 2.932 2.932 2.932 . 0 0 "[ ]" 1
130 1 16 ASP H 1 16 ASP QB 2.800 . 3.800 2.194 2.194 2.194 . 0 0 "[ ]" 1
131 1 16 ASP H 1 17 ALA H 3.800 . 3.800 2.531 2.531 2.531 . 0 0 "[ ]" 1
132 1 16 ASP H 1 17 ALA MB 3.800 . 5.500 4.277 4.277 4.277 . 0 0 "[ ]" 1
133 1 16 ASP HA 1 17 ALA H 3.800 . 3.800 3.476 3.476 3.476 . 0 0 "[ ]" 1
134 1 16 ASP HA 1 18 LEU H 5.000 . 5.000 4.215 4.215 4.215 . 0 0 "[ ]" 1
135 1 16 ASP HA 1 19 ARG HB3 5.000 . 5.000 4.930 4.930 4.930 . 0 0 "[ ]" 1
136 1 16 ASP HA 1 19 ARG QD 5.000 . 6.000 4.265 4.265 4.265 . 0 0 "[ ]" 1
137 1 16 ASP HA 1 19 ARG HE 5.000 . 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 1
138 1 16 ASP HA 1 19 ARG HG3 5.000 . 5.000 2.439 2.439 2.439 . 0 0 "[ ]" 1
139 1 16 ASP HA 1 20 THR H 5.000 . 5.000 4.925 4.925 4.925 . 0 0 "[ ]" 1
140 1 16 ASP QB 1 17 ALA H 3.800 . 4.500 2.826 2.826 2.826 . 0 0 "[ ]" 1
141 1 17 ALA H 1 17 ALA HA 2.800 . 3.000 2.984 2.984 2.984 . 0 0 "[ ]" 1
142 1 17 ALA H 1 17 ALA MB 2.800 . 4.800 2.282 2.282 2.282 . 0 0 "[ ]" 1
143 1 17 ALA H 1 18 LEU H 3.800 . 3.800 2.394 2.394 2.394 . 0 0 "[ ]" 1
144 1 17 ALA HA 1 18 LEU H 3.800 . 3.800 3.485 3.485 3.485 . 0 0 "[ ]" 1
145 1 17 ALA HA 1 19 ARG H 5.000 . 5.000 4.036 4.036 4.036 . 0 0 "[ ]" 1
146 1 17 ALA HA 1 20 THR H 3.800 . 3.800 3.395 3.395 3.395 . 0 0 "[ ]" 1
147 1 17 ALA HA 1 20 THR HG1 5.000 . 7.000 3.881 3.881 3.881 . 0 0 "[ ]" 1
148 1 17 ALA HA 1 21 HIS H 5.000 . 5.000 4.401 4.401 4.401 . 0 0 "[ ]" 1
149 1 17 ALA HA 1 21 HIS HD2 5.000 . 5.000 4.265 4.265 4.265 . 0 0 "[ ]" 1
150 1 17 ALA MB 1 18 LEU H 3.800 . 5.500 2.700 2.700 2.700 . 0 0 "[ ]" 1
151 1 17 ALA MB 1 21 HIS HD2 5.000 . 7.000 3.111 3.111 3.111 . 0 0 "[ ]" 1
152 1 18 LEU H 1 18 LEU HA 2.800 . 3.000 2.882 2.882 2.882 . 0 0 "[ ]" 1
153 1 18 LEU H 1 18 LEU MD1 5.000 . 7.000 4.486 4.486 4.486 . 0 0 "[ ]" 1
154 1 18 LEU H 1 18 LEU MD2 3.800 . 5.500 3.717 3.717 3.717 . 0 0 "[ ]" 1
155 1 18 LEU H 1 19 ARG H 2.800 . 2.800 2.792 2.792 2.792 . 0 0 "[ ]" 1
156 1 18 LEU HA 1 18 LEU HB3 2.800 . 3.000 3.042 3.042 3.042 0.042 1 0 "[ ]" 1
157 1 18 LEU HA 1 18 LEU MD1 3.800 . 5.500 2.673 2.673 2.673 . 0 0 "[ ]" 1
158 1 18 LEU HA 1 18 LEU MD2 3.800 . 5.500 1.960 1.960 1.960 . 0 0 "[ ]" 1
159 1 18 LEU HA 1 21 HIS H 3.800 . 3.800 3.545 3.545 3.545 . 0 0 "[ ]" 1
160 1 18 LEU HA 1 21 HIS HB2 3.800 . 3.800 2.513 2.513 2.513 . 0 0 "[ ]" 1
161 1 18 LEU HA 1 21 HIS HB3 3.800 . 3.800 3.692 3.692 3.692 . 0 0 "[ ]" 1
162 1 18 LEU HA 1 21 HIS HD2 3.800 . 3.800 3.605 3.605 3.605 . 0 0 "[ ]" 1
163 1 18 LEU HB2 1 19 ARG H 3.800 . 3.800 3.487 3.487 3.487 . 0 0 "[ ]" 1
164 1 18 LEU HB3 1 19 ARG H 3.800 . 3.800 2.554 2.554 2.554 . 0 0 "[ ]" 1
165 1 18 LEU MD2 1 19 ARG H 5.000 . 7.000 4.691 4.691 4.691 . 0 0 "[ ]" 1
166 1 18 LEU MD2 1 19 ARG HA 3.800 . 5.500 5.426 5.426 5.426 . 0 0 "[ ]" 1
167 1 19 ARG H 1 19 ARG HA 2.800 . 2.900 2.900 2.900 2.900 0.000 1 0 "[ ]" 1
168 1 19 ARG H 1 19 ARG HB2 2.800 . 3.800 2.622 2.622 2.622 . 0 0 "[ ]" 1
169 1 19 ARG H 1 19 ARG HB3 2.800 . 3.800 3.673 3.673 3.673 . 0 0 "[ ]" 1
170 1 19 ARG H 1 19 ARG QD 5.000 . 6.000 4.287 4.287 4.287 . 0 0 "[ ]" 1
171 1 19 ARG H 1 19 ARG HE 5.000 . 5.000 4.729 4.729 4.729 . 0 0 "[ ]" 1
172 1 19 ARG H 1 19 ARG HG2 5.000 . 5.000 2.617 2.617 2.617 . 0 0 "[ ]" 1
173 1 19 ARG H 1 19 ARG HG3 3.800 . 5.000 2.707 2.707 2.707 . 0 0 "[ ]" 1
174 1 19 ARG H 1 20 THR H 3.800 . 3.800 2.701 2.701 2.701 . 0 0 "[ ]" 1
175 1 19 ARG HA 1 19 ARG HE 5.000 . 5.000 4.686 4.686 4.686 . 0 0 "[ ]" 1
176 1 19 ARG HA 1 19 ARG HG2 3.800 . 3.800 2.574 2.574 2.574 . 0 0 "[ ]" 1
177 1 19 ARG HA 1 19 ARG HG3 3.800 . 3.800 3.737 3.737 3.737 . 0 0 "[ ]" 1
178 1 19 ARG HA 1 20 THR H 3.800 . 3.800 3.520 3.520 3.520 . 0 0 "[ ]" 1
179 1 19 ARG HA 1 22 LEU H 3.800 . 3.800 3.786 3.786 3.786 . 0 0 "[ ]" 1
180 1 19 ARG HA 1 23 ALA H 5.000 . 5.000 4.939 4.939 4.939 . 0 0 "[ ]" 1
181 1 19 ARG HB2 1 19 ARG HE 5.000 . 5.000 4.737 4.737 4.737 . 0 0 "[ ]" 1
182 1 19 ARG HB2 1 20 THR H 3.800 . 3.800 2.560 2.560 2.560 . 0 0 "[ ]" 1
183 1 19 ARG HB3 1 19 ARG HE 5.000 . 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
184 1 19 ARG HB3 1 20 THR H 3.800 . 3.800 3.657 3.657 3.657 . 0 0 "[ ]" 1
185 1 19 ARG HE 1 19 ARG HG2 3.800 . 3.800 2.326 2.326 2.326 . 0 0 "[ ]" 1
186 1 19 ARG HE 1 19 ARG HG3 3.800 . 3.800 2.764 2.764 2.764 . 0 0 "[ ]" 1
187 1 20 THR H 1 20 THR HB 2.800 . 2.800 2.262 2.262 2.262 . 0 0 "[ ]" 1
188 1 20 THR H 1 20 THR HG1 3.800 . 5.500 3.401 3.401 3.401 . 0 0 "[ ]" 1
189 1 20 THR H 1 21 HIS H 2.800 . 2.800 2.486 2.486 2.486 . 0 0 "[ ]" 1
190 1 20 THR H 1 21 HIS HD2 5.000 . 5.000 5.002 5.002 5.002 0.002 1 0 "[ ]" 1
191 1 20 THR HA 1 20 THR HG1 2.800 . 4.800 2.691 2.691 2.691 . 0 0 "[ ]" 1
192 1 20 THR HA 1 21 HIS H 3.800 . 3.800 3.480 3.480 3.480 . 0 0 "[ ]" 1
193 1 20 THR HA 1 23 ALA H 5.000 . 5.000 3.645 3.645 3.645 . 0 0 "[ ]" 1
194 1 20 THR HA 1 23 ALA MB 3.800 . 5.500 2.646 2.646 2.646 . 0 0 "[ ]" 1
195 1 20 THR HB 1 21 HIS H 3.800 . 3.800 2.943 2.943 2.943 . 0 0 "[ ]" 1
196 1 20 THR HB 1 21 HIS HD2 5.000 . 5.000 4.442 4.442 4.442 . 0 0 "[ ]" 1
197 1 20 THR HG1 1 21 HIS H 5.000 . 7.000 3.261 3.261 3.261 . 0 0 "[ ]" 1
198 1 20 THR HG1 1 21 HIS HA 5.000 . 7.000 3.022 3.022 3.022 . 0 0 "[ ]" 1
199 1 20 THR HG1 1 21 HIS HD2 5.000 . 7.000 4.141 4.141 4.141 . 0 0 "[ ]" 1
200 1 20 THR HG1 1 22 LEU HA 5.000 . 7.500 5.972 5.972 5.972 . 0 0 "[ ]" 1
201 1 21 HIS H 1 21 HIS HA 2.800 . 3.000 2.921 2.921 2.921 . 0 0 "[ ]" 1
202 1 21 HIS H 1 21 HIS HD2 3.800 . 3.800 3.427 3.427 3.427 . 0 0 "[ ]" 1
203 1 21 HIS H 1 22 LEU H 2.800 . 2.800 2.589 2.589 2.589 . 0 0 "[ ]" 1
204 1 21 HIS HA 1 21 HIS HB2 2.800 . 3.000 3.012 3.012 3.012 0.012 1 0 "[ ]" 1
205 1 21 HIS HA 1 21 HIS HB3 2.800 . 3.000 2.963 2.963 2.963 . 0 0 "[ ]" 1
206 1 21 HIS HA 1 21 HIS HD2 5.000 . 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
207 1 21 HIS HA 1 22 LEU H 2.800 . 3.500 3.469 3.469 3.469 . 0 0 "[ ]" 1
208 1 21 HIS HA 1 24 PRO HD2 6.000 . 6.000 5.546 5.546 5.546 . 0 0 "[ ]" 1
209 1 21 HIS HB2 1 21 HIS HD2 3.800 . 3.800 2.503 2.503 2.503 . 0 0 "[ ]" 1
210 1 21 HIS HB2 1 22 LEU H 3.800 . 3.800 3.156 3.156 3.156 . 0 0 "[ ]" 1
211 1 21 HIS HB3 1 21 HIS HD2 3.800 . 3.800 3.717 3.717 3.717 . 0 0 "[ ]" 1
212 1 21 HIS HB3 1 22 LEU H 3.800 . 3.800 3.123 3.123 3.123 . 0 0 "[ ]" 1
213 1 21 HIS HD2 1 22 LEU QD 5.000 . 7.900 5.288 5.288 5.288 . 0 0 "[ ]" 1
214 1 22 LEU H 1 22 LEU HA 2.800 . 3.000 3.013 3.013 3.013 0.013 1 0 "[ ]" 1
215 1 22 LEU H 1 22 LEU QB 2.800 . 3.800 3.205 3.205 3.205 . 0 0 "[ ]" 1
216 1 22 LEU H 1 22 LEU HG 3.800 . 3.800 2.656 2.656 2.656 . 0 0 "[ ]" 1
217 1 22 LEU H 1 23 ALA H 2.800 . 2.800 2.602 2.602 2.602 . 0 0 "[ ]" 1
218 1 22 LEU HA 1 22 LEU QD 2.800 . 5.700 2.779 2.779 2.779 . 0 0 "[ ]" 1
219 1 22 LEU HA 1 22 LEU HG 3.800 . 3.800 3.395 3.395 3.395 . 0 0 "[ ]" 1
220 1 22 LEU HA 1 23 ALA H 3.800 . 3.800 2.615 2.615 2.615 . 0 0 "[ ]" 1
221 1 22 LEU HA 1 23 ALA MB 3.800 . 5.800 4.351 4.351 4.351 . 0 0 "[ ]" 1
222 1 22 LEU HA 1 25 TYR H 5.000 . 5.000 2.953 2.953 2.953 . 0 0 "[ ]" 1
223 1 22 LEU HA 1 25 TYR QD 2.800 . 4.800 3.580 3.580 3.580 . 0 0 "[ ]" 1
224 1 22 LEU QD 1 25 TYR QD 3.800 . 8.400 2.765 2.765 2.765 . 0 0 "[ ]" 1
225 1 22 LEU QD 1 25 TYR QE 5.000 . 9.900 3.649 3.649 3.649 . 0 0 "[ ]" 1
226 1 22 LEU HG 1 25 TYR QD 5.000 . 7.000 5.314 5.314 5.314 . 0 0 "[ ]" 1
227 1 23 ALA H 1 23 ALA HA 2.800 . 3.000 2.959 2.959 2.959 . 0 0 "[ ]" 1
228 1 23 ALA H 1 23 ALA MB 2.800 . 4.800 2.269 2.269 2.269 . 0 0 "[ ]" 1
229 1 23 ALA H 1 24 PRO HD2 3.800 . 3.800 1.987 1.987 1.987 . 0 0 "[ ]" 1
230 1 23 ALA H 1 24 PRO HD3 3.800 . 3.800 3.130 3.130 3.130 . 0 0 "[ ]" 1
231 1 23 ALA HA 1 24 PRO HD2 5.000 . 6.000 3.829 3.829 3.829 . 0 0 "[ ]" 1
232 1 23 ALA HA 1 24 PRO HD3 5.000 . 6.000 4.027 4.027 4.027 . 0 0 "[ ]" 1
233 1 23 ALA MB 1 24 PRO HA 5.000 . 7.000 4.006 4.006 4.006 . 0 0 "[ ]" 1
234 1 23 ALA MB 1 24 PRO HD2 2.800 . 4.800 2.308 2.308 2.308 . 0 0 "[ ]" 1
235 1 23 ALA MB 1 24 PRO HD3 2.800 . 4.800 1.489 1.489 1.489 0.311 1 0 "[ ]" 1
236 1 24 PRO HA 1 24 PRO HB3 2.800 . 3.000 2.337 2.337 2.337 . 0 0 "[ ]" 1
237 1 24 PRO HA 1 24 PRO HG2 3.800 . 4.000 3.851 3.851 3.851 . 0 0 "[ ]" 1
238 1 24 PRO HA 1 24 PRO HG3 3.800 . 4.000 4.059 4.059 4.059 0.059 1 0 "[ ]" 1
239 1 24 PRO HA 1 25 TYR H 3.800 . 3.800 3.410 3.410 3.410 . 0 0 "[ ]" 1
240 1 24 PRO HA 1 25 TYR QD 6.000 . 8.000 4.146 4.146 4.146 . 0 0 "[ ]" 1
241 1 24 PRO HB2 1 25 TYR H 6.000 . 6.000 3.581 3.581 3.581 . 0 0 "[ ]" 1
242 1 24 PRO HB2 1 25 TYR QD 5.000 . 7.000 2.694 2.694 2.694 . 0 0 "[ ]" 1
243 1 24 PRO HB2 1 25 TYR QE 6.000 . 8.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
244 1 24 PRO HB3 1 25 TYR QD 6.000 . 8.000 4.168 4.168 4.168 . 0 0 "[ ]" 1
245 1 24 PRO HD2 1 24 PRO HG2 2.800 . 3.000 2.385 2.385 2.385 . 0 0 "[ ]" 1
246 1 24 PRO HD2 1 25 TYR H 5.000 . 5.000 2.648 2.648 2.648 . 0 0 "[ ]" 1
247 1 24 PRO HD2 1 25 TYR QD 3.800 . 5.800 3.557 3.557 3.557 . 0 0 "[ ]" 1
248 1 24 PRO HD2 1 25 TYR QE 5.000 . 7.000 4.160 4.160 4.160 . 0 0 "[ ]" 1
249 1 24 PRO HD3 1 24 PRO HG3 2.800 . 3.000 2.133 2.133 2.133 . 0 0 "[ ]" 1
250 1 24 PRO HD3 1 25 TYR H 5.000 . 5.000 3.899 3.899 3.899 . 0 0 "[ ]" 1
251 1 24 PRO HD3 1 25 TYR QD 5.000 . 7.000 4.634 4.634 4.634 . 0 0 "[ ]" 1
252 1 24 PRO HD3 1 25 TYR QE 6.000 . 8.000 5.035 5.035 5.035 . 0 0 "[ ]" 1
253 1 24 PRO HG2 1 25 TYR HA 6.000 . 6.200 4.477 4.477 4.477 . 0 0 "[ ]" 1
254 1 24 PRO HG2 1 25 TYR QD 5.000 . 7.500 1.950 1.950 1.950 . 0 0 "[ ]" 1
255 1 24 PRO HG2 1 25 TYR QE 3.800 . 5.800 2.201 2.201 2.201 . 0 0 "[ ]" 1
256 1 24 PRO HG3 1 25 TYR QD 3.800 . 6.800 3.790 3.790 3.790 . 0 0 "[ ]" 1
257 1 24 PRO HG3 1 25 TYR QE 5.000 . 7.000 3.432 3.432 3.432 . 0 0 "[ ]" 1
258 1 25 TYR H 1 25 TYR HB2 3.800 . 3.800 2.745 2.745 2.745 . 0 0 "[ ]" 1
259 1 25 TYR H 1 25 TYR HB3 3.800 . 3.800 3.776 3.776 3.776 . 0 0 "[ ]" 1
260 1 25 TYR H 1 25 TYR QD 2.800 . 4.800 2.191 2.191 2.191 . 0 0 "[ ]" 1
261 1 25 TYR H 1 25 TYR QE 3.800 . 5.800 4.180 4.180 4.180 . 0 0 "[ ]" 1
262 1 25 TYR H 1 26 SER H 2.800 . 3.800 3.778 3.778 3.778 . 0 0 "[ ]" 1
263 1 25 TYR H 1 26 SER QB 5.000 . 6.000 4.312 4.312 4.312 . 0 0 "[ ]" 1
264 1 25 TYR HA 1 25 TYR QD 2.800 . 4.800 2.673 2.673 2.673 . 0 0 "[ ]" 1
265 1 25 TYR HA 1 26 SER H 3.800 . 3.800 2.359 2.359 2.359 . 0 0 "[ ]" 1
266 1 25 TYR HA 1 28 GLU H 5.000 . 5.000 3.853 3.853 3.853 . 0 0 "[ ]" 1
267 1 25 TYR HA 1 28 GLU HB2 5.000 . 5.000 3.842 3.842 3.842 . 0 0 "[ ]" 1
268 1 25 TYR HA 1 28 GLU HB3 5.000 . 5.000 3.658 3.658 3.658 . 0 0 "[ ]" 1
269 1 25 TYR HA 1 28 GLU QG 6.000 . 7.000 5.299 5.299 5.299 . 0 0 "[ ]" 1
270 1 25 TYR HB2 1 25 TYR QD 2.800 . 4.800 2.672 2.672 2.672 . 0 0 "[ ]" 1
271 1 25 TYR HB2 1 26 SER H 5.000 . 5.000 4.433 4.433 4.433 . 0 0 "[ ]" 1
272 1 25 TYR HB2 1 29 LEU QD 3.800 . 6.400 3.521 3.521 3.521 . 0 0 "[ ]" 1
273 1 25 TYR HB3 1 25 TYR QD 2.800 . 4.800 2.565 2.565 2.565 . 0 0 "[ ]" 1
274 1 25 TYR HB3 1 29 LEU QD 3.800 . 6.400 2.321 2.321 2.321 . 0 0 "[ ]" 1
275 1 25 TYR QD 1 26 SER QB 5.000 . 8.000 5.694 5.694 5.694 . 0 0 "[ ]" 1
276 1 26 SER H 1 26 SER QB 2.800 . 3.800 3.140 3.140 3.140 . 0 0 "[ ]" 1
277 1 26 SER H 1 27 ASP H 2.800 . 2.800 1.985 1.985 1.985 . 0 0 "[ ]" 1
278 1 26 SER QB 1 27 ASP H 2.800 . 3.800 3.310 3.310 3.310 . 0 0 "[ ]" 1
279 1 27 ASP H 1 27 ASP HA 2.800 . 3.000 2.966 2.966 2.966 . 0 0 "[ ]" 1
280 1 27 ASP H 1 28 GLU H 2.800 . 2.800 2.395 2.395 2.395 . 0 0 "[ ]" 1
281 1 27 ASP HA 1 28 GLU H 3.800 . 3.800 3.463 3.463 3.463 . 0 0 "[ ]" 1
282 1 27 ASP HA 1 30 ARG H 3.800 . 3.800 3.724 3.724 3.724 . 0 0 "[ ]" 1
283 1 27 ASP HA 1 30 ARG QB 2.800 . 3.800 2.605 2.605 2.605 . 0 0 "[ ]" 1
284 1 27 ASP HA 1 30 ARG QD 5.000 . 6.000 5.150 5.150 5.150 . 0 0 "[ ]" 1
285 1 27 ASP HA 1 31 GLN H 5.000 . 5.000 4.437 4.437 4.437 . 0 0 "[ ]" 1
286 1 28 GLU H 1 28 GLU HB2 2.800 . 2.800 2.250 2.250 2.250 . 0 0 "[ ]" 1
287 1 28 GLU H 1 28 GLU HB3 2.800 . 2.800 2.807 2.807 2.807 0.007 1 0 "[ ]" 1
288 1 28 GLU H 1 29 LEU H 2.800 . 2.800 2.717 2.717 2.717 . 0 0 "[ ]" 1
289 1 28 GLU HA 1 28 GLU HB3 2.800 . 3.000 3.060 3.060 3.060 0.060 1 0 "[ ]" 1
290 1 28 GLU HA 1 29 LEU H 3.800 . 3.800 3.550 3.550 3.550 . 0 0 "[ ]" 1
291 1 28 GLU HA 1 31 GLN QB 3.800 . 4.500 3.607 3.607 3.607 . 0 0 "[ ]" 1
292 1 28 GLU HB3 1 29 LEU H 3.800 . 3.800 2.244 2.244 2.244 . 0 0 "[ ]" 1
293 1 29 LEU H 1 29 LEU HA 2.800 . 3.000 2.952 2.952 2.952 . 0 0 "[ ]" 1
294 1 29 LEU H 1 29 LEU QB 2.800 . 3.800 2.538 2.538 2.538 . 0 0 "[ ]" 1
295 1 29 LEU H 1 29 LEU HG 3.800 . 3.800 2.467 2.467 2.467 . 0 0 "[ ]" 1
296 1 29 LEU HA 1 29 LEU HG 3.800 . 3.800 2.888 2.888 2.888 . 0 0 "[ ]" 1
297 1 29 LEU QB 1 30 ARG H 3.800 . 4.500 2.707 2.707 2.707 . 0 0 "[ ]" 1
298 1 30 ARG H 1 30 ARG HA 2.800 . 3.000 2.918 2.918 2.918 . 0 0 "[ ]" 1
299 1 30 ARG H 1 30 ARG QB 2.800 . 3.800 2.192 2.192 2.192 . 0 0 "[ ]" 1
300 1 30 ARG H 1 30 ARG HE 5.000 . 5.000 3.428 3.428 3.428 . 0 0 "[ ]" 1
301 1 30 ARG H 1 31 GLN H 2.800 . 2.800 2.603 2.603 2.603 . 0 0 "[ ]" 1
302 1 30 ARG HA 1 30 ARG HE 5.000 . 5.000 4.109 4.109 4.109 . 0 0 "[ ]" 1
303 1 30 ARG HA 1 30 ARG QG 3.800 . 4.800 2.988 2.988 2.988 . 0 0 "[ ]" 1
304 1 30 ARG HA 1 31 GLN H 3.800 . 3.800 3.483 3.483 3.483 . 0 0 "[ ]" 1
305 1 30 ARG HA 1 33 LEU QB 3.800 . 4.800 2.763 2.763 2.763 . 0 0 "[ ]" 1
306 1 30 ARG HA 1 33 LEU QD 3.800 . 6.900 3.346 3.346 3.346 . 0 0 "[ ]" 1
307 1 30 ARG QB 1 31 GLN H 3.800 . 4.500 2.812 2.812 2.812 . 0 0 "[ ]" 1
308 1 30 ARG QD 1 33 LEU QD 3.800 . 7.400 3.207 3.207 3.207 . 0 0 "[ ]" 1
309 1 31 GLN H 1 31 GLN HA 2.800 . 3.000 2.924 2.924 2.924 . 0 0 "[ ]" 1
310 1 31 GLN H 1 31 GLN QB 2.800 . 3.800 2.209 2.209 2.209 . 0 0 "[ ]" 1
311 1 31 GLN H 1 31 GLN HG2 5.000 . 5.000 3.280 3.280 3.280 . 0 0 "[ ]" 1
312 1 31 GLN H 1 31 GLN HG3 3.800 . 3.800 3.348 3.348 3.348 . 0 0 "[ ]" 1
313 1 31 GLN H 1 32 ARG H 2.800 . 2.800 2.592 2.592 2.592 . 0 0 "[ ]" 1
314 1 31 GLN HA 1 32 ARG H 3.800 . 3.800 3.485 3.485 3.485 . 0 0 "[ ]" 1
315 1 31 GLN HA 1 34 ALA H 3.800 . 3.800 3.493 3.493 3.493 . 0 0 "[ ]" 1
316 1 31 GLN HA 1 34 ALA MB 2.800 . 4.800 2.301 2.301 2.301 . 0 0 "[ ]" 1
317 1 31 GLN HA 1 35 ALA H 5.000 . 5.000 4.767 4.767 4.767 . 0 0 "[ ]" 1
318 1 31 GLN QB 1 32 ARG H 2.800 . 3.800 3.435 3.435 3.435 . 0 0 "[ ]" 1
319 1 32 ARG H 1 32 ARG HA 2.800 . 3.000 2.954 2.954 2.954 . 0 0 "[ ]" 1
320 1 32 ARG H 1 32 ARG QG 3.800 . 4.500 2.775 2.775 2.775 . 0 0 "[ ]" 1
321 1 32 ARG HA 1 32 ARG HB2 2.800 . 3.000 2.364 2.364 2.364 . 0 0 "[ ]" 1
322 1 32 ARG HA 1 32 ARG HB3 2.800 . 3.000 2.678 2.678 2.678 . 0 0 "[ ]" 1
323 1 32 ARG HA 1 32 ARG HE 5.000 . 5.000 4.664 4.664 4.664 . 0 0 "[ ]" 1
324 1 32 ARG HA 1 32 ARG QG 3.800 . 4.500 3.397 3.397 3.397 . 0 0 "[ ]" 1
325 1 33 LEU H 1 33 LEU HA 2.800 . 3.000 3.019 3.019 3.019 0.019 1 0 "[ ]" 1
326 1 33 LEU H 1 33 LEU QB 2.800 . 3.800 2.378 2.378 2.378 . 0 0 "[ ]" 1
327 1 33 LEU H 1 33 LEU QD 3.800 . 6.400 3.335 3.335 3.335 . 0 0 "[ ]" 1
328 1 33 LEU H 1 33 LEU HG 3.800 . 3.800 3.091 3.091 3.091 . 0 0 "[ ]" 1
329 1 33 LEU HA 1 33 LEU QD 3.800 . 6.400 2.466 2.466 2.466 . 0 0 "[ ]" 1
330 1 33 LEU HA 1 33 LEU HG 3.800 . 3.800 2.727 2.727 2.727 . 0 0 "[ ]" 1
331 1 33 LEU HA 1 36 ARG H 5.000 . 5.000 3.522 3.522 3.522 . 0 0 "[ ]" 1
332 1 33 LEU HA 1 36 ARG HB2 3.800 . 3.800 2.682 2.682 2.682 . 0 0 "[ ]" 1
333 1 33 LEU HA 1 37 LEU H 5.000 . 5.000 4.079 4.079 4.079 . 0 0 "[ ]" 1
334 1 33 LEU QB 1 34 ALA H 3.800 . 4.500 3.582 3.582 3.582 . 0 0 "[ ]" 1
335 1 34 ALA H 1 34 ALA HA 2.800 . 3.000 3.027 3.027 3.027 0.027 1 0 "[ ]" 1
336 1 34 ALA H 1 34 ALA MB 2.800 . 4.800 2.336 2.336 2.336 . 0 0 "[ ]" 1
337 1 34 ALA H 1 35 ALA H 2.800 . 2.800 2.161 2.161 2.161 . 0 0 "[ ]" 1
338 1 34 ALA HA 1 35 ALA H 3.800 . 3.800 3.465 3.465 3.465 . 0 0 "[ ]" 1
339 1 34 ALA HA 1 37 LEU QB 3.800 . 4.500 3.983 3.983 3.983 . 0 0 "[ ]" 1
340 1 34 ALA HA 1 37 LEU QD 3.800 . 6.400 4.758 4.758 4.758 . 0 0 "[ ]" 1
341 1 35 ALA H 1 35 ALA MB 2.800 . 4.800 2.372 2.372 2.372 . 0 0 "[ ]" 1
342 1 35 ALA MB 1 36 ARG H 3.800 . 5.500 2.765 2.765 2.765 . 0 0 "[ ]" 1
343 1 36 ARG H 1 36 ARG HB2 2.800 . 2.800 2.276 2.276 2.276 . 0 0 "[ ]" 1
344 1 36 ARG H 1 36 ARG HB3 3.800 . 3.800 3.586 3.586 3.586 . 0 0 "[ ]" 1
345 1 36 ARG H 1 37 LEU H 2.800 . 2.800 2.599 2.599 2.599 . 0 0 "[ ]" 1
346 1 36 ARG HA 1 36 ARG HD2 3.800 . 3.800 2.606 2.606 2.606 . 0 0 "[ ]" 1
347 1 36 ARG HA 1 36 ARG HD3 3.800 . 3.800 2.908 2.908 2.908 . 0 0 "[ ]" 1
348 1 36 ARG HA 1 36 ARG HE 5.000 . 5.000 4.993 4.993 4.993 . 0 0 "[ ]" 1
349 1 36 ARG HA 1 37 LEU H 5.000 . 5.000 3.479 3.479 3.479 . 0 0 "[ ]" 1
350 1 36 ARG HA 1 39 ALA MB 5.000 . 6.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
351 1 36 ARG HB2 1 36 ARG HE 5.000 . 5.000 3.953 3.953 3.953 . 0 0 "[ ]" 1
352 1 36 ARG HB2 1 37 LEU H 2.800 . 2.900 2.905 2.905 2.905 0.005 1 0 "[ ]" 1
353 1 36 ARG HB3 1 36 ARG HE 5.000 . 5.000 4.908 4.908 4.908 . 0 0 "[ ]" 1
354 1 36 ARG HB3 1 37 LEU H 3.800 . 3.800 3.507 3.507 3.507 . 0 0 "[ ]" 1
355 1 36 ARG HD2 1 36 ARG HE 2.800 . 3.000 3.017 3.017 3.017 0.017 1 0 "[ ]" 1
356 1 36 ARG HD2 1 36 ARG HG2 2.800 . 3.000 3.014 3.014 3.014 0.014 1 0 "[ ]" 1
357 1 36 ARG HD3 1 36 ARG HE 2.800 . 3.000 2.420 2.420 2.420 . 0 0 "[ ]" 1
358 1 36 ARG HE 1 36 ARG HG2 3.800 . 3.800 2.639 2.639 2.639 . 0 0 "[ ]" 1
359 1 36 ARG HE 1 36 ARG HG3 3.800 . 3.800 3.672 3.672 3.672 . 0 0 "[ ]" 1
360 1 37 LEU H 1 38 GLU H 3.800 . 3.800 2.962 2.962 2.962 . 0 0 "[ ]" 1
361 1 37 LEU HA 1 37 LEU HG 3.800 . 3.800 2.209 2.209 2.209 . 0 0 "[ ]" 1
362 1 37 LEU HA 1 38 GLU H 3.800 . 3.800 2.844 2.844 2.844 . 0 0 "[ ]" 1
363 1 37 LEU HA 1 39 ALA H 5.000 . 5.000 3.330 3.330 3.330 . 0 0 "[ ]" 1
364 1 37 LEU HA 1 40 LEU H 3.800 . 3.800 3.705 3.705 3.705 . 0 0 "[ ]" 1
365 1 37 LEU HA 1 41 LYS H 5.000 . 5.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
366 1 37 LEU QB 1 38 GLU H 3.800 . 4.500 3.807 3.807 3.807 . 0 0 "[ ]" 1
367 1 38 GLU H 1 38 GLU QB 2.800 . 3.800 2.567 2.567 2.567 . 0 0 "[ ]" 1
368 1 38 GLU H 1 38 GLU QG 3.800 . 4.500 3.717 3.717 3.717 . 0 0 "[ ]" 1
369 1 38 GLU H 1 39 ALA H 2.800 . 2.800 2.524 2.524 2.524 . 0 0 "[ ]" 1
370 1 38 GLU HA 1 39 ALA H 3.800 . 3.800 2.767 2.767 2.767 . 0 0 "[ ]" 1
371 1 38 GLU HA 1 41 LYS H 5.000 . 6.000 5.419 5.419 5.419 . 0 0 "[ ]" 1
372 1 38 GLU HA 1 41 LYS QD 6.000 . 7.000 5.250 5.250 5.250 . 0 0 "[ ]" 1
373 1 38 GLU QB 1 39 ALA H 3.800 . 4.500 3.835 3.835 3.835 . 0 0 "[ ]" 1
374 1 38 GLU QG 1 39 ALA H 5.000 . 6.000 4.722 4.722 4.722 . 0 0 "[ ]" 1
375 1 39 ALA H 1 39 ALA HA 3.000 . 3.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
376 1 39 ALA H 1 39 ALA MB 2.800 . 4.800 2.860 2.860 2.860 . 0 0 "[ ]" 1
377 1 39 ALA H 1 40 LEU H 3.800 . 3.800 2.074 2.074 2.074 . 0 0 "[ ]" 1
378 1 39 ALA H 1 41 LYS H 3.800 . 3.800 3.367 3.367 3.367 . 0 0 "[ ]" 1
379 1 40 LEU H 1 40 LEU HB2 2.800 . 3.000 2.670 2.670 2.670 . 0 0 "[ ]" 1
380 1 40 LEU H 1 40 LEU HB3 2.800 . 3.000 2.468 2.468 2.468 . 0 0 "[ ]" 1
381 1 40 LEU H 1 40 LEU HG 5.000 . 5.000 4.553 4.553 4.553 . 0 0 "[ ]" 1
382 1 40 LEU HA 1 40 LEU HB3 2.800 . 3.000 3.087 3.087 3.087 0.087 1 0 "[ ]" 1
383 1 40 LEU HA 1 40 LEU HG 3.800 . 3.800 2.993 2.993 2.993 . 0 0 "[ ]" 1
384 1 41 LYS H 1 42 GLU H 2.800 . 2.800 2.218 2.218 2.218 . 0 0 "[ ]" 1
385 1 42 GLU HA 1 43 ASN H 3.800 . 3.800 2.283 2.283 2.283 . 0 0 "[ ]" 1
386 1 43 ASN HA 1 44 GLY H 5.000 . 5.000 3.536 3.536 3.536 . 0 0 "[ ]" 1
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