NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394355 |
1r7e   |
5978 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r7e
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 261
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 7.775
_Distance_constraint_stats_list.Viol_max 1.272
_Distance_constraint_stats_list.Viol_rms 0.1237
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0298
_Distance_constraint_stats_list.Viol_average_violations_only 0.3534
_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 3 SER 0.197 0.197 1 0 "[ ]"
1 4 TRP 0.755 0.505 1 1 [+]
1 5 LEU 0.707 0.505 1 1 [+]
1 6 ARG 0.615 0.562 1 1 [+]
1 7 ASP 0.250 0.250 1 0 "[ ]"
1 8 ILE 0.697 0.337 1 0 "[ ]"
1 9 TRP 1.300 0.499 1 0 "[ ]"
1 10 ASP 0.461 0.247 1 0 "[ ]"
1 11 TRP 0.158 0.158 1 0 "[ ]"
1 12 ILE 0.241 0.241 1 0 "[ ]"
1 13 CYS 0.247 0.247 1 0 "[ ]"
1 14 GLU 0.277 0.277 1 0 "[ ]"
1 15 VAL 0.000 0.000 . 0 "[ ]"
1 16 LEU 0.674 0.305 1 0 "[ ]"
1 17 SER 0.468 0.298 1 0 "[ ]"
1 18 ASP 0.403 0.403 1 0 "[ ]"
1 19 PHE 0.397 0.305 1 0 "[ ]"
1 20 LYS 0.468 0.298 1 0 "[ ]"
1 21 THR 0.403 0.403 1 0 "[ ]"
1 22 TRP 0.000 0.000 . 0 "[ ]"
1 23 LEU 0.981 0.727 1 1 [+]
1 24 LYS 1.272 1.272 1 1 [+]
1 25 ALA 0.000 0.000 . 0 "[ ]"
1 26 LYS 0.254 0.254 1 0 "[ ]"
1 27 LEU 0.727 0.727 1 1 [+]
1 28 MET 1.272 1.272 1 1 [+]
1 29 PRO 0.513 0.513 1 1 [+]
1 30 GLN 0.513 0.513 1 1 [+]
1 31 LEU 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 3 SER H 1 3 SER HA 2.800 . 3.080 2.357 2.357 2.357 . 0 0 "[ ]" 1
2 1 3 SER H 1 3 SER HB2 3.900 . 4.290 3.464 3.464 3.464 . 0 0 "[ ]" 1
3 1 3 SER H 1 3 SER HB3 3.900 . 4.290 4.032 4.032 4.032 . 0 0 "[ ]" 1
4 1 3 SER H 1 4 TRP H 2.800 . 3.080 2.832 2.832 2.832 . 0 0 "[ ]" 1
5 1 3 SER HA 1 3 SER HB2 2.800 . 3.080 3.035 3.035 3.035 . 0 0 "[ ]" 1
6 1 3 SER HA 1 3 SER HB3 2.800 . 3.080 2.489 2.489 2.489 . 0 0 "[ ]" 1
7 1 3 SER HB2 1 4 TRP H 3.900 . 4.290 4.015 4.015 4.015 . 0 0 "[ ]" 1
8 1 3 SER HB3 1 4 TRP H 3.900 . 4.290 4.487 4.487 4.487 0.197 1 0 "[ ]" 1
9 1 4 TRP H 1 4 TRP HA 2.800 . 3.080 3.003 3.003 3.003 . 0 0 "[ ]" 1
10 1 4 TRP H 1 4 TRP HB2 3.900 . 4.290 2.457 2.457 2.457 . 0 0 "[ ]" 1
11 1 4 TRP H 1 4 TRP HB3 3.900 . 4.290 3.149 3.149 3.149 . 0 0 "[ ]" 1
12 1 4 TRP H 1 5 LEU H 3.900 . 4.290 2.087 2.087 2.087 . 0 0 "[ ]" 1
13 1 4 TRP HA 1 4 TRP HB2 2.800 . 3.080 2.809 2.809 2.809 . 0 0 "[ ]" 1
14 1 4 TRP HA 1 4 TRP HB3 2.800 . 3.080 2.913 2.913 2.913 . 0 0 "[ ]" 1
15 1 4 TRP HA 1 5 LEU H 2.800 . 3.080 3.585 3.585 3.585 0.505 1 1 [+] 1
16 1 4 TRP HA 1 6 ARG H 3.900 . 4.290 4.343 4.343 4.343 0.053 1 0 "[ ]" 1
17 1 4 TRP HB2 1 4 TRP HD1 3.900 . 4.290 2.553 2.553 2.553 . 0 0 "[ ]" 1
18 1 4 TRP HB2 1 5 LEU H 3.900 . 4.290 3.166 3.166 3.166 . 0 0 "[ ]" 1
19 1 4 TRP HB2 1 6 ARG H 5.000 . 5.500 5.341 5.341 5.341 . 0 0 "[ ]" 1
20 1 4 TRP HB3 1 4 TRP HD1 3.900 . 4.290 3.703 3.703 3.703 . 0 0 "[ ]" 1
21 1 4 TRP HB3 1 5 LEU H 3.900 . 4.290 2.617 2.617 2.617 . 0 0 "[ ]" 1
22 1 4 TRP HB3 1 6 ARG H 5.000 . 5.500 4.991 4.991 4.991 . 0 0 "[ ]" 1
23 1 4 TRP HE3 1 5 LEU HA 3.900 . 4.290 3.862 3.862 3.862 . 0 0 "[ ]" 1
24 1 4 TRP HE3 1 5 LEU QB 5.000 . 6.500 5.525 5.525 5.525 . 0 0 "[ ]" 1
25 1 4 TRP HE3 1 8 ILE QG 5.000 . 5.500 2.215 2.215 2.215 . 0 0 "[ ]" 1
26 1 4 TRP HE3 1 8 ILE MG 3.900 . 5.290 4.685 4.685 4.685 . 0 0 "[ ]" 1
27 1 5 LEU H 1 5 LEU HA 2.800 . 3.080 2.839 2.839 2.839 . 0 0 "[ ]" 1
28 1 5 LEU H 1 5 LEU MD1 3.900 . 5.290 2.192 2.192 2.192 . 0 0 "[ ]" 1
29 1 5 LEU H 1 5 LEU MD2 3.900 . 5.290 4.101 4.101 4.101 . 0 0 "[ ]" 1
30 1 5 LEU HA 1 5 LEU MD2 3.900 2.900 5.290 3.406 3.406 3.406 . 0 0 "[ ]" 1
31 1 5 LEU HA 1 6 ARG H 3.900 . 4.290 3.566 3.566 3.566 . 0 0 "[ ]" 1
32 1 5 LEU HA 1 8 ILE H 2.800 . 3.080 3.282 3.282 3.282 0.202 1 0 "[ ]" 1
33 1 5 LEU HA 1 8 ILE HB 2.800 . 3.080 2.415 2.415 2.415 . 0 0 "[ ]" 1
34 1 5 LEU QB 1 6 ARG H 3.900 . 5.290 2.654 2.654 2.654 . 0 0 "[ ]" 1
35 1 5 LEU MD1 1 6 ARG H 5.000 . 6.500 4.220 4.220 4.220 . 0 0 "[ ]" 1
36 1 5 LEU MD2 1 6 ARG H 5.000 . 6.500 4.800 4.800 4.800 . 0 0 "[ ]" 1
37 1 6 ARG H 1 6 ARG HB2 3.900 . 4.290 2.393 2.393 2.393 . 0 0 "[ ]" 1
38 1 6 ARG H 1 6 ARG HB3 3.900 . 4.290 3.541 3.541 3.541 . 0 0 "[ ]" 1
39 1 6 ARG H 1 6 ARG QG 5.000 2.900 6.500 2.338 2.338 2.338 0.562 1 1 [+] 1
40 1 6 ARG H 1 7 ASP H 3.900 . 4.290 2.763 2.763 2.763 . 0 0 "[ ]" 1
41 1 6 ARG HA 1 7 ASP H 3.900 . 4.290 3.570 3.570 3.570 . 0 0 "[ ]" 1
42 1 6 ARG HA 1 9 TRP QB 3.900 . 5.290 2.955 2.955 2.955 . 0 0 "[ ]" 1
43 1 6 ARG HA 1 9 TRP HE3 5.000 . 5.500 1.970 1.970 1.970 . 0 0 "[ ]" 1
44 1 6 ARG HB2 1 7 ASP H 3.900 . 4.290 2.509 2.509 2.509 . 0 0 "[ ]" 1
45 1 6 ARG HB3 1 7 ASP H 3.900 . 4.290 3.554 3.554 3.554 . 0 0 "[ ]" 1
46 1 7 ASP H 1 7 ASP HA 2.800 . 3.080 2.886 2.886 2.886 . 0 0 "[ ]" 1
47 1 7 ASP H 1 7 ASP HB2 3.900 . 4.290 1.995 1.995 1.995 . 0 0 "[ ]" 1
48 1 7 ASP H 1 7 ASP HB3 3.900 . 4.290 3.064 3.064 3.064 . 0 0 "[ ]" 1
49 1 7 ASP HA 1 7 ASP HB2 2.800 . 3.080 2.798 2.798 2.798 . 0 0 "[ ]" 1
50 1 7 ASP HA 1 7 ASP HB3 2.800 . 3.080 2.927 2.927 2.927 . 0 0 "[ ]" 1
51 1 7 ASP HA 1 9 TRP H 3.900 . 4.290 4.540 4.540 4.540 0.250 1 0 "[ ]" 1
52 1 7 ASP HA 1 10 ASP H 3.900 . 4.290 3.394 3.394 3.394 . 0 0 "[ ]" 1
53 1 7 ASP HA 1 10 ASP HB2 3.900 . 4.290 2.686 2.686 2.686 . 0 0 "[ ]" 1
54 1 7 ASP HA 1 10 ASP HB3 3.900 . 4.290 3.008 3.008 3.008 . 0 0 "[ ]" 1
55 1 7 ASP HB3 1 8 ILE H 3.900 . 4.290 2.817 2.817 2.817 . 0 0 "[ ]" 1
56 1 8 ILE H 1 8 ILE HB 3.900 . 4.290 2.269 2.269 2.269 . 0 0 "[ ]" 1
57 1 8 ILE H 1 8 ILE QG 3.900 . 4.290 2.292 2.292 2.292 . 0 0 "[ ]" 1
58 1 8 ILE H 1 9 TRP H 2.800 . 3.080 2.729 2.729 2.729 . 0 0 "[ ]" 1
59 1 8 ILE HA 1 9 TRP H 3.900 . 4.290 3.587 3.587 3.587 . 0 0 "[ ]" 1
60 1 8 ILE HA 1 10 ASP H 5.000 . 5.500 4.186 4.186 4.186 . 0 0 "[ ]" 1
61 1 8 ILE HA 1 11 TRP H 3.900 . 4.290 3.718 3.718 3.718 . 0 0 "[ ]" 1
62 1 8 ILE HA 1 11 TRP QB 3.900 . 4.290 4.448 4.448 4.448 0.158 1 0 "[ ]" 1
63 1 8 ILE HB 1 9 TRP H 3.900 . 4.290 2.524 2.524 2.524 . 0 0 "[ ]" 1
64 1 8 ILE QG 1 9 TRP HA 5.000 . 5.500 5.837 5.837 5.837 0.337 1 0 "[ ]" 1
65 1 8 ILE QG 1 11 TRP HD1 5.000 . 6.500 3.895 3.895 3.895 . 0 0 "[ ]" 1
66 1 8 ILE MG 1 9 TRP H 5.000 . 6.500 3.106 3.106 3.106 . 0 0 "[ ]" 1
67 1 8 ILE MG 1 9 TRP HA 3.900 . 5.290 3.336 3.336 3.336 . 0 0 "[ ]" 1
68 1 9 TRP H 1 9 TRP QB 3.900 2.900 5.290 2.401 2.401 2.401 0.499 1 0 "[ ]" 1
69 1 9 TRP H 1 10 ASP H 2.800 . 3.080 2.647 2.647 2.647 . 0 0 "[ ]" 1
70 1 9 TRP HA 1 9 TRP HD1 5.000 . 5.500 2.134 2.134 2.134 . 0 0 "[ ]" 1
71 1 9 TRP HA 1 10 ASP H 3.900 . 4.290 3.533 3.533 3.533 . 0 0 "[ ]" 1
72 1 9 TRP HA 1 12 ILE H 3.900 . 4.290 3.410 3.410 3.410 . 0 0 "[ ]" 1
73 1 9 TRP HA 1 12 ILE HB 2.800 . 3.080 2.155 2.155 2.155 . 0 0 "[ ]" 1
74 1 9 TRP QB 1 9 TRP HD1 2.800 . 4.080 3.105 3.105 3.105 . 0 0 "[ ]" 1
75 1 9 TRP QB 1 9 TRP HE3 2.800 . 4.080 2.532 2.532 2.532 . 0 0 "[ ]" 1
76 1 9 TRP QB 1 10 ASP H 3.900 2.900 5.290 2.686 2.686 2.686 0.214 1 0 "[ ]" 1
77 1 9 TRP QB 1 12 ILE H 3.900 2.900 5.290 4.877 4.877 4.877 . 0 0 "[ ]" 1
78 1 10 ASP H 1 10 ASP HB2 3.900 . 4.290 2.259 2.259 2.259 . 0 0 "[ ]" 1
79 1 10 ASP H 1 10 ASP HB3 3.900 . 4.290 2.606 2.606 2.606 . 0 0 "[ ]" 1
80 1 10 ASP H 1 11 TRP H 2.800 . 3.080 2.867 2.867 2.867 . 0 0 "[ ]" 1
81 1 10 ASP HA 1 10 ASP HB2 2.800 . 3.080 2.546 2.546 2.546 . 0 0 "[ ]" 1
82 1 10 ASP HA 1 10 ASP HB3 2.800 . 3.080 3.031 3.031 3.031 . 0 0 "[ ]" 1
83 1 10 ASP HA 1 11 TRP H 3.900 . 4.290 3.603 3.603 3.603 . 0 0 "[ ]" 1
84 1 10 ASP HA 1 13 CYS H 3.900 . 4.290 4.537 4.537 4.537 0.247 1 0 "[ ]" 1
85 1 10 ASP HA 1 13 CYS QB 3.900 . 4.290 3.884 3.884 3.884 . 0 0 "[ ]" 1
86 1 10 ASP HB2 1 11 TRP H 3.900 . 4.290 3.682 3.682 3.682 . 0 0 "[ ]" 1
87 1 10 ASP HB3 1 11 TRP H 3.900 . 4.290 2.367 2.367 2.367 . 0 0 "[ ]" 1
88 1 11 TRP H 1 11 TRP QB 2.800 . 3.080 2.363 2.363 2.363 . 0 0 "[ ]" 1
89 1 11 TRP H 1 12 ILE H 2.800 . 3.080 2.351 2.351 2.351 . 0 0 "[ ]" 1
90 1 11 TRP HA 1 11 TRP HE3 5.000 . 5.500 4.007 4.007 4.007 . 0 0 "[ ]" 1
91 1 11 TRP HA 1 12 ILE H 5.000 . 5.500 3.532 3.532 3.532 . 0 0 "[ ]" 1
92 1 11 TRP HA 1 14 GLU H 3.900 . 4.290 3.468 3.468 3.468 . 0 0 "[ ]" 1
93 1 11 TRP HA 1 14 GLU HB3 3.900 . 4.290 2.551 2.551 2.551 . 0 0 "[ ]" 1
94 1 11 TRP QB 1 12 ILE H 3.900 . 4.290 3.569 3.569 3.569 . 0 0 "[ ]" 1
95 1 11 TRP HD1 1 12 ILE HA 5.000 . 5.500 5.349 5.349 5.349 . 0 0 "[ ]" 1
96 1 11 TRP HD1 1 12 ILE HB 5.000 . 5.500 4.792 4.792 4.792 . 0 0 "[ ]" 1
97 1 11 TRP HD1 1 12 ILE HG13 5.000 . 5.500 4.970 4.970 4.970 . 0 0 "[ ]" 1
98 1 11 TRP HD1 1 12 ILE MG 5.000 . 6.500 5.863 5.863 5.863 . 0 0 "[ ]" 1
99 1 11 TRP HZ3 1 12 ILE MD 3.900 . 5.290 3.701 3.701 3.701 . 0 0 "[ ]" 1
100 1 12 ILE H 1 12 ILE HA 2.800 . 3.080 2.889 2.889 2.889 . 0 0 "[ ]" 1
101 1 12 ILE H 1 12 ILE HB 2.800 . 3.080 2.170 2.170 2.170 . 0 0 "[ ]" 1
102 1 12 ILE H 1 12 ILE MD 5.000 . 6.500 3.706 3.706 3.706 . 0 0 "[ ]" 1
103 1 12 ILE H 1 12 ILE QG 3.900 . 5.290 2.507 2.507 2.507 . 0 0 "[ ]" 1
104 1 12 ILE H 1 12 ILE MG 3.900 . 5.290 3.649 3.649 3.649 . 0 0 "[ ]" 1
105 1 12 ILE H 1 13 CYS H 2.800 . 3.080 2.747 2.747 2.747 . 0 0 "[ ]" 1
106 1 12 ILE HA 1 12 ILE HB 2.800 . 3.080 3.018 3.018 3.018 . 0 0 "[ ]" 1
107 1 12 ILE HA 1 12 ILE MD 3.900 . 5.290 1.862 1.862 1.862 . 0 0 "[ ]" 1
108 1 12 ILE HA 1 12 ILE QG 3.900 2.900 5.290 2.659 2.659 2.659 0.241 1 0 "[ ]" 1
109 1 12 ILE HA 1 13 CYS H 3.900 . 4.290 3.595 3.595 3.595 . 0 0 "[ ]" 1
110 1 12 ILE HA 1 15 VAL H 3.900 . 4.290 3.836 3.836 3.836 . 0 0 "[ ]" 1
111 1 12 ILE HA 1 15 VAL HB 3.900 . 4.290 3.081 3.081 3.081 . 0 0 "[ ]" 1
112 1 12 ILE HA 1 15 VAL MG1 5.000 . 6.500 4.289 4.289 4.289 . 0 0 "[ ]" 1
113 1 12 ILE HA 1 15 VAL MG2 3.900 2.900 5.290 3.856 3.856 3.856 . 0 0 "[ ]" 1
114 1 12 ILE HA 1 16 LEU H 3.900 . 4.290 3.960 3.960 3.960 . 0 0 "[ ]" 1
115 1 12 ILE HB 1 12 ILE MD 2.800 . 4.080 3.208 3.208 3.208 . 0 0 "[ ]" 1
116 1 12 ILE HB 1 13 CYS H 3.900 . 4.290 2.471 2.471 2.471 . 0 0 "[ ]" 1
117 1 12 ILE MD 1 13 CYS HA 5.000 . 6.500 5.447 5.447 5.447 . 0 0 "[ ]" 1
118 1 13 CYS H 1 13 CYS HA 2.800 . 3.080 2.870 2.870 2.870 . 0 0 "[ ]" 1
119 1 13 CYS H 1 13 CYS QB 2.800 . 3.080 2.162 2.162 2.162 . 0 0 "[ ]" 1
120 1 13 CYS H 1 14 GLU H 2.800 . 3.080 2.696 2.696 2.696 . 0 0 "[ ]" 1
121 1 13 CYS HA 1 14 GLU H 3.900 . 4.290 3.570 3.570 3.570 . 0 0 "[ ]" 1
122 1 13 CYS HA 1 16 LEU H 3.900 . 4.290 3.574 3.574 3.574 . 0 0 "[ ]" 1
123 1 13 CYS HA 1 16 LEU HB2 3.900 . 4.290 3.294 3.294 3.294 . 0 0 "[ ]" 1
124 1 13 CYS HA 1 16 LEU HB3 3.900 . 4.290 2.494 2.494 2.494 . 0 0 "[ ]" 1
125 1 13 CYS QB 1 14 GLU H 3.900 . 4.290 2.533 2.533 2.533 . 0 0 "[ ]" 1
126 1 14 GLU H 1 14 GLU HB2 3.900 . 4.290 2.273 2.273 2.273 . 0 0 "[ ]" 1
127 1 14 GLU H 1 14 GLU HB3 3.900 . 4.290 2.613 2.613 2.613 . 0 0 "[ ]" 1
128 1 14 GLU H 1 15 VAL H 2.800 . 3.080 2.830 2.830 2.830 . 0 0 "[ ]" 1
129 1 14 GLU HA 1 15 VAL H 3.900 . 4.290 3.598 3.598 3.598 . 0 0 "[ ]" 1
130 1 14 GLU HA 1 16 LEU H 3.900 . 4.290 4.567 4.567 4.567 0.277 1 0 "[ ]" 1
131 1 14 GLU HA 1 17 SER H 3.900 . 4.290 3.671 3.671 3.671 . 0 0 "[ ]" 1
132 1 14 GLU HB2 1 15 VAL H 5.000 . 5.500 3.583 3.583 3.583 . 0 0 "[ ]" 1
133 1 14 GLU HB3 1 15 VAL H 5.000 . 5.500 2.232 2.232 2.232 . 0 0 "[ ]" 1
134 1 14 GLU QG 1 15 VAL H 5.000 . 6.500 3.575 3.575 3.575 . 0 0 "[ ]" 1
135 1 15 VAL H 1 15 VAL HB 3.900 . 4.290 2.288 2.288 2.288 . 0 0 "[ ]" 1
136 1 15 VAL H 1 15 VAL MG1 3.900 . 5.290 3.695 3.695 3.695 . 0 0 "[ ]" 1
137 1 15 VAL H 1 15 VAL MG2 3.900 . 5.290 2.228 2.228 2.228 . 0 0 "[ ]" 1
138 1 15 VAL H 1 16 LEU H 3.900 . 4.290 2.677 2.677 2.677 . 0 0 "[ ]" 1
139 1 15 VAL HA 1 16 LEU H 5.000 . 5.500 3.570 3.570 3.570 . 0 0 "[ ]" 1
140 1 15 VAL HA 1 18 ASP QB 3.900 . 5.290 2.911 2.911 2.911 . 0 0 "[ ]" 1
141 1 15 VAL MG1 1 16 LEU H 3.900 . 5.290 3.280 3.280 3.280 . 0 0 "[ ]" 1
142 1 15 VAL MG2 1 16 LEU H 3.900 . 5.290 3.944 3.944 3.944 . 0 0 "[ ]" 1
143 1 16 LEU H 1 16 LEU MD1 3.900 2.900 5.290 4.065 4.065 4.065 . 0 0 "[ ]" 1
144 1 16 LEU H 1 16 LEU MD2 3.900 2.900 5.290 4.184 4.184 4.184 . 0 0 "[ ]" 1
145 1 16 LEU H 1 17 SER H 3.900 . 4.290 2.679 2.679 2.679 . 0 0 "[ ]" 1
146 1 16 LEU HA 1 16 LEU MD1 3.900 2.900 5.290 3.316 3.316 3.316 . 0 0 "[ ]" 1
147 1 16 LEU HA 1 16 LEU MD2 3.900 2.900 5.290 3.376 3.376 3.376 . 0 0 "[ ]" 1
148 1 16 LEU HA 1 19 PHE HB2 2.800 . 3.080 3.385 3.385 3.385 0.305 1 0 "[ ]" 1
149 1 16 LEU HA 1 19 PHE HB3 2.800 . 3.080 3.172 3.172 3.172 0.092 1 0 "[ ]" 1
150 1 17 SER H 1 17 SER HA 2.800 . 3.080 2.863 2.863 2.863 . 0 0 "[ ]" 1
151 1 17 SER H 1 17 SER QB 2.800 . 4.080 2.066 2.066 2.066 . 0 0 "[ ]" 1
152 1 17 SER HA 1 20 LYS H 2.800 . 3.080 3.378 3.378 3.378 0.298 1 0 "[ ]" 1
153 1 17 SER HA 1 20 LYS HB3 2.800 . 3.080 3.250 3.250 3.250 0.170 1 0 "[ ]" 1
154 1 18 ASP HA 1 21 THR H 3.900 . 4.290 3.693 3.693 3.693 . 0 0 "[ ]" 1
155 1 18 ASP HA 1 21 THR HB 2.800 . 3.080 3.483 3.483 3.483 0.403 1 0 "[ ]" 1
156 1 18 ASP HA 1 21 THR HG1 5.000 . 6.500 2.699 2.699 2.699 . 0 0 "[ ]" 1
157 1 19 PHE H 1 20 LYS H 3.900 . 4.290 2.624 2.624 2.624 . 0 0 "[ ]" 1
158 1 19 PHE HA 1 19 PHE QD 3.900 . 5.290 2.856 2.856 2.856 . 0 0 "[ ]" 1
159 1 19 PHE HA 1 20 LYS H 3.900 . 4.290 3.555 3.555 3.555 . 0 0 "[ ]" 1
160 1 19 PHE HA 1 22 TRP QB 3.900 . 5.290 2.334 2.334 2.334 . 0 0 "[ ]" 1
161 1 19 PHE QB 1 19 PHE QD 2.800 . 5.080 2.150 2.150 2.150 . 0 0 "[ ]" 1
162 1 19 PHE QB 1 20 LYS H 3.900 . 5.290 2.652 2.652 2.652 . 0 0 "[ ]" 1
163 1 20 LYS H 1 20 LYS HA 2.800 . 3.080 2.854 2.854 2.854 . 0 0 "[ ]" 1
164 1 20 LYS H 1 20 LYS HB2 3.900 . 4.290 1.992 1.992 1.992 . 0 0 "[ ]" 1
165 1 20 LYS H 1 20 LYS HB3 3.900 . 4.290 3.053 3.053 3.053 . 0 0 "[ ]" 1
166 1 20 LYS H 1 20 LYS QD 5.000 . 6.500 3.914 3.914 3.914 . 0 0 "[ ]" 1
167 1 20 LYS H 1 20 LYS QG 5.000 2.900 6.500 3.629 3.629 3.629 . 0 0 "[ ]" 1
168 1 20 LYS H 1 21 THR H 2.800 . 3.080 2.761 2.761 2.761 . 0 0 "[ ]" 1
169 1 20 LYS H 1 22 TRP H 3.900 . 4.290 4.139 4.139 4.139 . 0 0 "[ ]" 1
170 1 20 LYS HA 1 20 LYS HB3 2.800 . 3.080 2.944 2.944 2.944 . 0 0 "[ ]" 1
171 1 20 LYS HA 1 22 TRP H 5.000 . 5.500 4.527 4.527 4.527 . 0 0 "[ ]" 1
172 1 20 LYS HA 1 23 LEU H 3.900 . 4.290 3.561 3.561 3.561 . 0 0 "[ ]" 1
173 1 20 LYS HA 1 23 LEU QB 4.300 2.200 5.730 2.877 2.877 2.877 . 0 0 "[ ]" 1
174 1 20 LYS HA 1 23 LEU MD1 5.000 . 6.500 3.783 3.783 3.783 . 0 0 "[ ]" 1
175 1 20 LYS HA 1 23 LEU MD2 5.000 . 6.500 5.016 5.016 5.016 . 0 0 "[ ]" 1
176 1 20 LYS HB3 1 21 THR H 3.900 . 4.290 2.600 2.600 2.600 . 0 0 "[ ]" 1
177 1 21 THR H 1 21 THR HB 2.800 . 3.080 2.606 2.606 2.606 . 0 0 "[ ]" 1
178 1 21 THR H 1 21 THR MG 3.900 . 5.290 3.701 3.701 3.701 . 0 0 "[ ]" 1
179 1 21 THR H 1 22 TRP H 2.800 . 3.080 2.664 2.664 2.664 . 0 0 "[ ]" 1
180 1 21 THR HA 1 21 THR HB 2.800 . 3.080 3.035 3.035 3.035 . 0 0 "[ ]" 1
181 1 21 THR HA 1 21 THR MG 2.800 . 4.080 2.343 2.343 2.343 . 0 0 "[ ]" 1
182 1 21 THR HA 1 22 TRP H 3.900 . 4.290 3.568 3.568 3.568 . 0 0 "[ ]" 1
183 1 21 THR HA 1 24 LYS HB2 3.900 . 4.290 3.647 3.647 3.647 . 0 0 "[ ]" 1
184 1 21 THR HA 1 24 LYS HB3 3.900 . 4.290 2.837 2.837 2.837 . 0 0 "[ ]" 1
185 1 21 THR MG 1 22 TRP H 5.000 . 6.500 3.667 3.667 3.667 . 0 0 "[ ]" 1
186 1 22 TRP H 1 22 TRP HB2 2.800 . 3.080 2.546 2.546 2.546 . 0 0 "[ ]" 1
187 1 22 TRP H 1 22 TRP HB3 2.800 . 3.080 2.308 2.308 2.308 . 0 0 "[ ]" 1
188 1 22 TRP HA 1 22 TRP HB2 2.800 . 3.080 2.429 2.429 2.429 . 0 0 "[ ]" 1
189 1 22 TRP HA 1 22 TRP HB3 2.800 . 3.080 3.038 3.038 3.038 . 0 0 "[ ]" 1
190 1 22 TRP HA 1 22 TRP HD1 5.000 . 5.500 3.056 3.056 3.056 . 0 0 "[ ]" 1
191 1 22 TRP HA 1 23 LEU H 3.900 . 4.290 3.581 3.581 3.581 . 0 0 "[ ]" 1
192 1 22 TRP HA 1 25 ALA H 3.900 . 4.290 3.785 3.785 3.785 . 0 0 "[ ]" 1
193 1 22 TRP HA 1 25 ALA MB 2.800 . 4.080 2.727 2.727 2.727 . 0 0 "[ ]" 1
194 1 22 TRP HB2 1 22 TRP HD1 3.900 . 4.290 2.678 2.678 2.678 . 0 0 "[ ]" 1
195 1 22 TRP HB3 1 22 TRP HD1 3.900 . 4.290 3.827 3.827 3.827 . 0 0 "[ ]" 1
196 1 22 TRP HE3 1 23 LEU HA 2.800 . 3.080 3.008 3.008 3.008 . 0 0 "[ ]" 1
197 1 22 TRP HE3 1 23 LEU QB 3.900 . 5.290 2.705 2.705 2.705 . 0 0 "[ ]" 1
198 1 22 TRP HE3 1 23 LEU MD1 3.900 . 5.290 3.360 3.360 3.360 . 0 0 "[ ]" 1
199 1 22 TRP HE3 1 23 LEU MD2 3.900 . 5.290 4.330 4.330 4.330 . 0 0 "[ ]" 1
200 1 22 TRP HH2 1 23 LEU MD1 3.900 . 5.290 4.992 4.992 4.992 . 0 0 "[ ]" 1
201 1 22 TRP HH2 1 23 LEU MD2 3.900 . 5.290 5.182 5.182 5.182 . 0 0 "[ ]" 1
202 1 22 TRP HZ3 1 23 LEU HA 3.900 . 4.290 3.714 3.714 3.714 . 0 0 "[ ]" 1
203 1 22 TRP HZ3 1 23 LEU MD1 3.900 . 5.290 3.039 3.039 3.039 . 0 0 "[ ]" 1
204 1 22 TRP HZ3 1 23 LEU MD2 3.900 . 5.290 3.873 3.873 3.873 . 0 0 "[ ]" 1
205 1 23 LEU H 1 23 LEU HA 2.800 . 3.080 2.896 2.896 2.896 . 0 0 "[ ]" 1
206 1 23 LEU H 1 23 LEU QB 2.800 . 4.080 1.982 1.982 1.982 . 0 0 "[ ]" 1
207 1 23 LEU H 1 23 LEU MD1 5.000 . 6.500 3.863 3.863 3.863 . 0 0 "[ ]" 1
208 1 23 LEU H 1 23 LEU MD2 5.000 . 6.500 4.283 4.283 4.283 . 0 0 "[ ]" 1
209 1 23 LEU H 1 24 LYS H 2.800 . 3.080 2.686 2.686 2.686 . 0 0 "[ ]" 1
210 1 23 LEU HA 1 23 LEU MD1 2.800 . 4.080 3.643 3.643 3.643 . 0 0 "[ ]" 1
211 1 23 LEU HA 1 23 LEU MD2 2.800 . 4.080 2.411 2.411 2.411 . 0 0 "[ ]" 1
212 1 23 LEU HA 1 24 LYS H 3.900 . 4.290 3.594 3.594 3.594 . 0 0 "[ ]" 1
213 1 23 LEU HA 1 25 ALA H 5.000 . 5.500 4.288 4.288 4.288 . 0 0 "[ ]" 1
214 1 23 LEU HA 1 26 LYS H 3.900 . 4.290 3.675 3.675 3.675 . 0 0 "[ ]" 1
215 1 23 LEU HA 1 26 LYS QB 3.900 . 4.290 4.544 4.544 4.544 0.254 1 0 "[ ]" 1
216 1 23 LEU HA 1 27 LEU H 3.900 . 4.290 5.017 5.017 5.017 0.727 1 1 [+] 1
217 1 24 LYS H 1 24 LYS HA 2.800 . 3.080 2.866 2.866 2.866 . 0 0 "[ ]" 1
218 1 24 LYS H 1 24 LYS HB2 3.900 . 4.290 2.238 2.238 2.238 . 0 0 "[ ]" 1
219 1 24 LYS H 1 24 LYS HB3 3.900 . 4.290 2.677 2.677 2.677 . 0 0 "[ ]" 1
220 1 24 LYS H 1 24 LYS QD 3.900 . 5.290 4.400 4.400 4.400 . 0 0 "[ ]" 1
221 1 24 LYS H 1 25 ALA H 2.800 . 3.080 2.697 2.697 2.697 . 0 0 "[ ]" 1
222 1 24 LYS HA 1 24 LYS HB2 2.800 . 3.080 2.583 2.583 2.583 . 0 0 "[ ]" 1
223 1 24 LYS HA 1 24 LYS HB3 2.800 . 3.080 3.024 3.024 3.024 . 0 0 "[ ]" 1
224 1 24 LYS HA 1 24 LYS QD 3.900 . 5.290 3.800 3.800 3.800 . 0 0 "[ ]" 1
225 1 24 LYS HA 1 25 ALA H 3.900 . 4.290 3.549 3.549 3.549 . 0 0 "[ ]" 1
226 1 24 LYS HA 1 26 LYS H 5.000 . 5.500 4.173 4.173 4.173 . 0 0 "[ ]" 1
227 1 24 LYS HA 1 27 LEU H 3.900 . 4.290 3.310 3.310 3.310 . 0 0 "[ ]" 1
228 1 24 LYS HA 1 27 LEU QD 3.900 . 5.290 3.430 3.430 3.430 . 0 0 "[ ]" 1
229 1 24 LYS HA 1 28 MET H 3.900 . 4.290 5.562 5.562 5.562 1.272 1 1 [+] 1
230 1 24 LYS HB3 1 25 ALA H 2.800 . 3.080 2.755 2.755 2.755 . 0 0 "[ ]" 1
231 1 25 ALA H 1 25 ALA HA 2.800 . 3.080 2.862 2.862 2.862 . 0 0 "[ ]" 1
232 1 25 ALA H 1 25 ALA MB 2.800 . 4.080 2.133 2.133 2.133 . 0 0 "[ ]" 1
233 1 26 LYS H 1 26 LYS HA 2.800 . 3.080 2.998 2.998 2.998 . 0 0 "[ ]" 1
234 1 26 LYS H 1 26 LYS QD 3.900 . 5.290 3.314 3.314 3.314 . 0 0 "[ ]" 1
235 1 26 LYS H 1 26 LYS QG 3.900 . 5.290 1.951 1.951 1.951 . 0 0 "[ ]" 1
236 1 26 LYS H 1 27 LEU H 3.900 . 4.290 2.491 2.491 2.491 . 0 0 "[ ]" 1
237 1 26 LYS HA 1 27 LEU H 3.900 . 4.290 3.203 3.203 3.203 . 0 0 "[ ]" 1
238 1 26 LYS QB 1 27 LEU H 3.900 . 4.290 3.991 3.991 3.991 . 0 0 "[ ]" 1
239 1 27 LEU H 1 27 LEU HA 2.800 . 3.080 3.003 3.003 3.003 . 0 0 "[ ]" 1
240 1 27 LEU H 1 27 LEU MD1 3.900 . 5.290 4.171 4.171 4.171 . 0 0 "[ ]" 1
241 1 27 LEU H 1 27 LEU HG 3.900 . 5.290 4.527 4.527 4.527 . 0 0 "[ ]" 1
242 1 27 LEU HA 1 27 LEU MD1 2.800 . 4.080 2.111 2.111 2.111 . 0 0 "[ ]" 1
243 1 27 LEU HA 1 27 LEU HG 2.800 . 4.080 2.629 2.629 2.629 . 0 0 "[ ]" 1
244 1 27 LEU HA 1 28 MET H 3.900 . 4.290 2.845 2.845 2.845 . 0 0 "[ ]" 1
245 1 27 LEU QB 1 28 MET H 3.900 . 5.290 3.901 3.901 3.901 . 0 0 "[ ]" 1
246 1 27 LEU HG 1 28 MET H 5.000 . 6.500 4.583 4.583 4.583 . 0 0 "[ ]" 1
247 1 28 MET H 1 28 MET HA 2.800 . 3.080 2.999 2.999 2.999 . 0 0 "[ ]" 1
248 1 28 MET H 1 28 MET QB 2.800 . 4.080 2.521 2.521 2.521 . 0 0 "[ ]" 1
249 1 28 MET H 1 28 MET QG 3.900 . 5.290 3.121 3.121 3.121 . 0 0 "[ ]" 1
250 1 28 MET H 1 29 PRO QD 3.900 . 5.290 2.809 2.809 2.809 . 0 0 "[ ]" 1
251 1 28 MET HA 1 29 PRO QD 2.800 . 4.080 2.231 2.231 2.231 . 0 0 "[ ]" 1
252 1 28 MET HA 1 31 LEU QB 5.000 . 6.500 4.509 4.509 4.509 . 0 0 "[ ]" 1
253 1 29 PRO HA 1 29 PRO HB3 2.800 . 3.080 2.309 2.309 2.309 . 0 0 "[ ]" 1
254 1 29 PRO HA 1 29 PRO QD 3.900 . 5.290 3.434 3.434 3.434 . 0 0 "[ ]" 1
255 1 29 PRO HA 1 30 GLN H 2.800 . 3.080 3.593 3.593 3.593 0.513 1 1 [+] 1
256 1 30 GLN H 1 30 GLN HA 2.800 . 3.080 2.997 2.997 2.997 . 0 0 "[ ]" 1
257 1 30 GLN H 1 30 GLN HB2 2.800 . 3.080 2.461 2.461 2.461 . 0 0 "[ ]" 1
258 1 30 GLN H 1 30 GLN HB3 3.900 . 4.290 3.610 3.610 3.610 . 0 0 "[ ]" 1
259 1 30 GLN HA 1 31 LEU H 2.800 . 3.080 2.214 2.214 2.214 . 0 0 "[ ]" 1
260 1 31 LEU H 1 31 LEU HA 2.800 . 3.080 2.989 2.989 2.989 . 0 0 "[ ]" 1
261 1 31 LEU H 1 31 LEU QB 2.800 . 4.080 2.527 2.527 2.527 . 0 0 "[ ]" 1
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