NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584461 |
2mw9   |
25309 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mw9
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 258
_Distance_constraint_stats_list.Viol_count 234
_Distance_constraint_stats_list.Viol_total 28.852
_Distance_constraint_stats_list.Viol_max 0.026
_Distance_constraint_stats_list.Viol_rms 0.0017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0062
_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 5 VAL 0.028 0.015 13 0 "[ . 1 . 2]"
1 6 SER 0.036 0.015 13 0 "[ . 1 . 2]"
1 7 GLU 0.253 0.026 20 0 "[ . 1 . 2]"
1 8 TRP 0.089 0.009 3 0 "[ . 1 . 2]"
1 9 THR 0.010 0.004 5 0 "[ . 1 . 2]"
1 10 GLU 0.216 0.026 6 0 "[ . 1 . 2]"
1 11 ARG 0.229 0.026 6 0 "[ . 1 . 2]"
1 12 LYS 0.001 0.001 2 0 "[ . 1 . 2]"
1 13 THR 0.123 0.019 2 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.124 0.014 9 0 "[ . 1 . 2]"
1 18 THR 0.131 0.015 3 0 "[ . 1 . 2]"
1 19 TYR 0.194 0.019 2 0 "[ . 1 . 2]"
1 20 TYR 0.086 0.010 16 0 "[ . 1 . 2]"
1 21 TYR 0.010 0.004 8 0 "[ . 1 . 2]"
1 22 ASN 0.108 0.017 9 0 "[ . 1 . 2]"
1 23 ASN 0.013 0.004 2 0 "[ . 1 . 2]"
1 24 ARG 0.233 0.026 20 0 "[ . 1 . 2]"
1 25 THR 0.038 0.011 8 0 "[ . 1 . 2]"
1 26 LEU 0.075 0.013 13 0 "[ . 1 . 2]"
1 27 GLU 0.047 0.011 8 0 "[ . 1 . 2]"
1 28 SER 0.027 0.012 11 0 "[ . 1 . 2]"
1 29 THR 0.092 0.012 11 0 "[ . 1 . 2]"
1 30 TRP 0.114 0.013 16 0 "[ . 1 . 2]"
1 31 GLU 0.018 0.009 11 0 "[ . 1 . 2]"
1 32 LYS 0.130 0.016 4 0 "[ . 1 . 2]"
1 33 PRO 0.129 0.020 4 0 "[ . 1 . 2]"
1 34 GLN 0.132 0.020 4 0 "[ . 1 . 2]"
1 35 GLU 0.043 0.018 2 0 "[ . 1 . 2]"
1 36 LEU 0.123 0.018 2 0 "[ . 1 . 2]"
1 37 LYS 0.032 0.006 11 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 VAL H 1 6 SER H 3.289 . 4.666 3.999 2.695 4.582 . 0 0 "[ . 1 . 2]" 1
2 1 5 VAL HA 1 6 SER H 2.044 . 2.544 2.260 2.121 2.559 0.015 13 0 "[ . 1 . 2]" 1
3 1 5 VAL HB 1 6 SER H 3.344 . 4.762 3.498 1.924 4.415 0.001 13 0 "[ . 1 . 2]" 1
4 1 5 VAL MG2 1 6 SER H 3.670 2.001 5.339 3.608 2.499 4.268 . 0 0 "[ . 1 . 2]" 1
5 1 6 SER H 1 7 GLU H 3.825 2.036 5.613 3.994 3.379 4.554 . 0 0 "[ . 1 . 2]" 1
6 1 6 SER HA 1 7 GLU H 2.107 . 2.607 2.183 2.092 2.604 . 0 0 "[ . 1 . 2]" 1
7 1 6 SER HA 1 8 TRP H 3.523 . 5.079 3.597 2.945 5.087 0.008 8 0 "[ . 1 . 2]" 1
8 1 6 SER HB2 1 7 GLU H 3.515 . 5.065 4.140 3.375 4.556 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER HB2 1 8 TRP H 3.820 2.035 5.605 4.111 2.764 5.373 . 0 0 "[ . 1 . 2]" 1
10 1 6 SER HB3 1 7 GLU H 3.640 . 5.287 3.929 3.050 4.460 . 0 0 "[ . 1 . 2]" 1
11 1 6 SER HB3 1 8 TRP H 3.550 . 5.127 3.980 2.531 5.090 . 0 0 "[ . 1 . 2]" 1
12 1 7 GLU H 1 8 TRP H 2.771 . 3.748 2.650 1.938 3.752 0.003 8 0 "[ . 1 . 2]" 1
13 1 7 GLU HA 1 8 TRP H 3.388 . 4.841 2.960 2.229 3.502 . 0 0 "[ . 1 . 2]" 1
14 1 7 GLU HB2 1 8 TRP H 3.670 2.001 5.339 4.271 3.955 4.653 . 0 0 "[ . 1 . 2]" 1
15 1 7 GLU HB2 1 22 ASN HD22 3.592 . 5.201 3.193 2.347 4.565 . 0 0 "[ . 1 . 2]" 1
16 1 7 GLU HB2 1 24 ARG HB3 2.227 . 2.787 2.798 2.789 2.814 0.026 20 0 "[ . 1 . 2]" 1
17 1 7 GLU HB3 1 8 TRP H 3.616 . 5.245 4.029 2.919 4.326 . 0 0 "[ . 1 . 2]" 1
18 1 7 GLU HB3 1 22 ASN HD22 3.777 2.025 5.529 3.086 2.176 4.081 . 0 0 "[ . 1 . 2]" 1
19 1 7 GLU HB3 1 23 ASN H 3.635 . 5.278 2.933 2.006 4.709 . 0 0 "[ . 1 . 2]" 1
20 1 7 GLU HG3 1 22 ASN HD22 3.680 2.003 5.356 4.898 3.044 5.373 0.017 9 0 "[ . 1 . 2]" 1
21 1 8 TRP HA 1 9 THR H 2.358 . 3.018 2.140 2.106 2.165 . 0 0 "[ . 1 . 2]" 1
22 1 8 TRP HA 1 22 ASN HA 3.539 . 5.108 2.410 2.076 2.997 . 0 0 "[ . 1 . 2]" 1
23 1 8 TRP HA 1 23 ASN H 3.635 . 5.278 3.933 3.344 4.654 . 0 0 "[ . 1 . 2]" 1
24 1 8 TRP HB2 1 9 THR H 3.758 2.021 5.495 4.338 4.170 4.456 . 0 0 "[ . 1 . 2]" 1
25 1 8 TRP HB2 1 20 TYR QD 4.153 2.112 6.194 3.893 3.010 5.465 . 0 0 "[ . 1 . 2]" 1
26 1 8 TRP HB2 1 36 LEU MD2 4.042 2.087 5.997 3.121 2.079 4.844 0.008 14 0 "[ . 1 . 2]" 1
27 1 8 TRP HB3 1 9 THR H 3.443 . 4.938 3.560 3.317 3.765 . 0 0 "[ . 1 . 2]" 1
28 1 8 TRP HB3 1 20 TYR QD 4.000 2.077 5.923 2.738 2.069 3.799 0.008 5 0 "[ . 1 . 2]" 1
29 1 8 TRP HB3 1 36 LEU MD2 3.947 2.065 5.830 3.602 2.239 5.560 . 0 0 "[ . 1 . 2]" 1
30 1 8 TRP HD1 1 22 ASN HD21 3.558 . 5.141 3.925 3.074 5.143 0.002 9 0 "[ . 1 . 2]" 1
31 1 8 TRP HD1 1 33 PRO HB2 3.892 2.052 5.732 4.550 3.996 5.245 . 0 0 "[ . 1 . 2]" 1
32 1 8 TRP HD1 1 33 PRO HB3 3.903 2.055 5.752 5.136 4.456 5.758 0.006 1 0 "[ . 1 . 2]" 1
33 1 8 TRP HD1 1 35 GLU HB2 3.557 . 5.139 3.764 2.818 4.877 . 0 0 "[ . 1 . 2]" 1
34 1 8 TRP HD1 1 35 GLU HB3 3.467 . 4.979 4.151 3.107 4.989 0.009 3 0 "[ . 1 . 2]" 1
35 1 8 TRP HD1 1 35 GLU HG2 3.558 . 5.142 4.270 2.730 5.147 0.006 19 0 "[ . 1 . 2]" 1
36 1 8 TRP HD1 1 36 LEU MD1 4.211 2.126 6.296 3.769 2.228 5.607 . 0 0 "[ . 1 . 2]" 1
37 1 8 TRP HD1 1 36 LEU MD2 4.221 2.128 6.315 4.125 2.577 5.901 . 0 0 "[ . 1 . 2]" 1
38 1 8 TRP HE1 1 22 ASN HD21 3.760 2.022 5.499 3.384 2.810 4.177 . 0 0 "[ . 1 . 2]" 1
39 1 8 TRP HE1 1 33 PRO HB2 3.864 2.046 5.683 4.231 3.486 5.043 . 0 0 "[ . 1 . 2]" 1
40 1 8 TRP HE1 1 33 PRO HB3 3.962 2.068 5.856 4.049 3.100 4.713 . 0 0 "[ . 1 . 2]" 1
41 1 8 TRP HE1 1 35 GLU HG2 3.849 2.042 5.656 4.080 3.168 5.001 . 0 0 "[ . 1 . 2]" 1
42 1 8 TRP HE3 1 9 THR H 3.494 . 5.028 3.996 2.894 4.435 . 0 0 "[ . 1 . 2]" 1
43 1 8 TRP HE3 1 20 TYR HA 3.771 2.024 5.518 4.057 3.797 4.453 . 0 0 "[ . 1 . 2]" 1
44 1 8 TRP HE3 1 20 TYR HB2 2.902 . 3.980 3.225 2.715 3.604 . 0 0 "[ . 1 . 2]" 1
45 1 8 TRP HE3 1 20 TYR QD 3.965 2.069 5.862 3.965 3.071 4.691 . 0 0 "[ . 1 . 2]" 1
46 1 8 TRP HE3 1 21 TYR H 3.507 . 5.050 3.878 3.526 4.461 . 0 0 "[ . 1 . 2]" 1
47 1 8 TRP HE3 1 22 ASN HA 3.651 . 5.305 3.814 3.209 4.187 . 0 0 "[ . 1 . 2]" 1
48 1 8 TRP HE3 1 22 ASN HB3 3.775 2.025 5.524 4.578 4.356 5.280 . 0 0 "[ . 1 . 2]" 1
49 1 8 TRP HE3 1 29 THR MG 3.951 2.066 5.836 3.882 2.798 5.080 . 0 0 "[ . 1 . 2]" 1
50 1 8 TRP HH2 1 22 ASN HB3 3.644 . 5.293 4.315 3.954 4.698 . 0 0 "[ . 1 . 2]" 1
51 1 8 TRP HH2 1 27 GLU HB2 3.579 . 5.178 3.883 2.594 5.182 0.004 5 0 "[ . 1 . 2]" 1
52 1 8 TRP HH2 1 27 GLU HB3 3.904 2.055 5.753 3.369 2.491 5.551 . 0 0 "[ . 1 . 2]" 1
53 1 8 TRP HH2 1 27 GLU HG3 3.631 . 5.271 3.950 2.697 5.275 0.004 10 0 "[ . 1 . 2]" 1
54 1 8 TRP HH2 1 29 THR HB 3.556 . 5.137 4.289 3.019 5.140 0.004 5 0 "[ . 1 . 2]" 1
55 1 8 TRP HH2 1 29 THR MG 3.472 . 4.989 3.023 2.316 3.928 . 0 0 "[ . 1 . 2]" 1
56 1 8 TRP HZ2 1 29 THR MG 4.127 2.106 6.147 4.590 3.858 5.124 . 0 0 "[ . 1 . 2]" 1
57 1 8 TRP HZ2 1 33 PRO HB3 3.802 2.031 5.572 3.828 3.124 4.374 . 0 0 "[ . 1 . 2]" 1
58 1 8 TRP HZ3 1 20 TYR HB2 3.351 . 4.775 3.700 3.175 4.322 . 0 0 "[ . 1 . 2]" 1
59 1 8 TRP HZ3 1 22 ASN H 3.276 . 4.641 3.399 2.904 4.169 . 0 0 "[ . 1 . 2]" 1
60 1 8 TRP HZ3 1 22 ASN HB3 3.551 . 5.128 4.041 3.686 4.561 . 0 0 "[ . 1 . 2]" 1
61 1 8 TRP HZ3 1 28 SER HA 3.204 . 4.515 3.794 2.856 4.509 . 0 0 "[ . 1 . 2]" 1
62 1 8 TRP HZ3 1 29 THR H 3.492 . 5.025 3.196 2.502 3.678 . 0 0 "[ . 1 . 2]" 1
63 1 8 TRP HZ3 1 29 THR HB 3.637 . 5.281 3.897 2.261 4.847 . 0 0 "[ . 1 . 2]" 1
64 1 8 TRP HZ3 1 29 THR MG 3.404 . 4.869 2.358 1.934 3.970 0.006 16 0 "[ . 1 . 2]" 1
65 1 9 THR H 1 21 TYR H 3.250 . 4.597 3.154 2.787 3.424 . 0 0 "[ . 1 . 2]" 1
66 1 9 THR H 1 21 TYR HB3 3.774 2.025 5.523 3.792 3.510 4.141 . 0 0 "[ . 1 . 2]" 1
67 1 9 THR H 1 22 ASN HA 3.727 2.014 5.439 3.334 3.017 3.662 . 0 0 "[ . 1 . 2]" 1
68 1 9 THR HA 1 10 GLU H 1.961 . 2.461 2.183 2.126 2.253 . 0 0 "[ . 1 . 2]" 1
69 1 9 THR HB 1 10 GLU H 3.073 . 4.283 3.875 2.801 4.287 0.004 5 0 "[ . 1 . 2]" 1
70 1 9 THR HB 1 21 TYR QD 3.984 2.073 5.894 4.327 2.894 5.679 . 0 0 "[ . 1 . 2]" 1
71 1 9 THR MG 1 10 GLU H 3.678 2.003 5.354 3.430 2.365 4.148 . 0 0 "[ . 1 . 2]" 1
72 1 9 THR MG 1 21 TYR QD 4.011 2.079 5.942 3.805 2.243 5.044 . 0 0 "[ . 1 . 2]" 1
73 1 10 GLU HA 1 11 ARG H 1.990 . 2.490 2.124 2.061 2.236 . 0 0 "[ . 1 . 2]" 1
74 1 10 GLU HA 1 20 TYR HA 3.686 2.004 5.367 2.486 2.001 3.409 0.004 11 0 "[ . 1 . 2]" 1
75 1 10 GLU HA 1 20 TYR QD 3.271 . 4.633 3.393 2.574 3.970 . 0 0 "[ . 1 . 2]" 1
76 1 10 GLU HA 1 21 TYR H 3.786 2.028 5.545 3.528 2.759 4.416 . 0 0 "[ . 1 . 2]" 1
77 1 10 GLU HB2 1 11 ARG H 3.103 . 4.337 3.702 2.703 4.349 0.012 3 0 "[ . 1 . 2]" 1
78 1 10 GLU HB2 1 18 THR MG 3.262 . 4.617 3.379 2.115 4.632 0.015 3 0 "[ . 1 . 2]" 1
79 1 10 GLU HB2 1 20 TYR QE 2.956 . 4.077 3.269 2.241 4.078 0.002 6 0 "[ . 1 . 2]" 1
80 1 10 GLU HG2 1 11 ARG H 3.509 . 5.055 4.422 2.945 5.080 0.026 6 0 "[ . 1 . 2]" 1
81 1 10 GLU HG2 1 20 TYR QE 3.441 . 4.933 4.220 2.864 4.937 0.004 7 0 "[ . 1 . 2]" 1
82 1 11 ARG H 1 20 TYR HA 3.542 . 5.112 3.383 3.038 3.738 . 0 0 "[ . 1 . 2]" 1
83 1 11 ARG H 1 20 TYR QD 4.165 2.115 6.215 4.966 4.263 5.324 . 0 0 "[ . 1 . 2]" 1
84 1 11 ARG HA 1 12 LYS H 2.371 . 3.041 2.132 2.082 2.262 . 0 0 "[ . 1 . 2]" 1
85 1 11 ARG HB2 1 19 TYR QE 3.652 . 5.308 4.227 3.929 4.829 . 0 0 "[ . 1 . 2]" 1
86 1 11 ARG HB3 1 19 TYR QE 4.034 2.085 5.983 3.058 2.513 3.400 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG HD2 1 19 TYR QE 4.049 2.088 6.010 4.440 2.087 5.307 0.002 6 0 "[ . 1 . 2]" 1
88 1 11 ARG HE 1 13 THR HG1 3.389 . 4.842 4.790 4.420 4.848 0.005 14 0 "[ . 1 . 2]" 1
89 1 11 ARG HG2 1 19 TYR QD 3.952 2.066 5.839 4.578 4.031 5.847 0.008 6 0 "[ . 1 . 2]" 1
90 1 11 ARG HG2 1 19 TYR QE 3.730 2.015 5.446 3.157 2.422 4.731 . 0 0 "[ . 1 . 2]" 1
91 1 12 LYS HA 1 13 THR H 2.030 . 2.530 2.132 2.082 2.175 . 0 0 "[ . 1 . 2]" 1
92 1 12 LYS HA 1 13 THR MG 3.864 2.045 5.682 4.258 3.568 5.472 . 0 0 "[ . 1 . 2]" 1
93 1 12 LYS HA 1 19 TYR H 3.381 . 4.828 3.600 3.228 3.948 . 0 0 "[ . 1 . 2]" 1
94 1 12 LYS HA 1 19 TYR QD 3.707 2.009 5.405 4.525 3.975 5.056 . 0 0 "[ . 1 . 2]" 1
95 1 12 LYS HA 1 19 TYR QE 3.908 2.056 5.760 5.229 4.535 5.761 0.001 2 0 "[ . 1 . 2]" 1
96 1 12 LYS HB2 1 13 THR H 3.240 . 4.578 4.273 3.403 4.482 . 0 0 "[ . 1 . 2]" 1
97 1 12 LYS HG2 1 13 THR H 3.753 2.020 5.486 4.475 3.098 5.228 . 0 0 "[ . 1 . 2]" 1
98 1 13 THR H 1 17 LYS H 3.008 . 4.169 3.350 2.836 3.751 . 0 0 "[ . 1 . 2]" 1
99 1 13 THR H 1 19 TYR QD 3.838 2.040 5.636 3.844 3.291 4.270 . 0 0 "[ . 1 . 2]" 1
100 1 13 THR H 1 19 TYR QE 3.971 2.070 5.872 4.360 3.627 5.162 . 0 0 "[ . 1 . 2]" 1
101 1 13 THR HB 1 14 ALA H 3.139 . 4.400 3.930 3.566 4.057 . 0 0 "[ . 1 . 2]" 1
102 1 13 THR HB 1 19 TYR QE 3.408 . 4.875 3.336 1.934 4.878 0.006 15 0 "[ . 1 . 2]" 1
103 1 13 THR MG 1 14 ALA H 4.226 2.129 6.323 3.280 2.315 3.827 . 0 0 "[ . 1 . 2]" 1
104 1 13 THR MG 1 15 ASP HB2 3.859 2.044 5.673 3.024 2.559 3.672 . 0 0 "[ . 1 . 2]" 1
105 1 13 THR MG 1 19 TYR HB2 4.162 2.114 6.210 6.069 5.652 6.229 0.019 2 0 "[ . 1 . 2]" 1
106 1 13 THR MG 1 19 TYR QD 3.457 . 4.962 3.299 2.716 4.313 . 0 0 "[ . 1 . 2]" 1
107 1 13 THR MG 1 19 TYR QE 3.627 . 5.263 3.455 2.591 4.333 . 0 0 "[ . 1 . 2]" 1
108 1 13 THR MG 1 30 TRP HH2 3.305 . 4.693 3.478 2.672 4.031 . 0 0 "[ . 1 . 2]" 1
109 1 13 THR MG 1 30 TRP HZ2 4.090 2.098 6.082 5.534 4.650 6.086 0.004 12 0 "[ . 1 . 2]" 1
110 1 13 THR MG 1 30 TRP HZ3 3.566 . 5.154 3.395 2.728 4.335 . 0 0 "[ . 1 . 2]" 1
111 1 14 ALA HA 1 15 ASP H 3.577 . 5.175 3.346 3.233 3.420 . 0 0 "[ . 1 . 2]" 1
112 1 14 ALA MB 1 15 ASP H 3.623 . 5.256 3.145 2.984 3.356 . 0 0 "[ . 1 . 2]" 1
113 1 15 ASP H 1 16 GLY H 2.769 . 3.744 2.525 2.415 2.616 . 0 0 "[ . 1 . 2]" 1
114 1 15 ASP HA 1 16 GLY H 3.196 . 4.501 3.360 3.249 3.438 . 0 0 "[ . 1 . 2]" 1
115 1 15 ASP HB2 1 16 GLY H 3.797 2.030 5.563 4.215 4.089 4.317 . 0 0 "[ . 1 . 2]" 1
116 1 16 GLY HA2 1 17 LYS H 3.527 . 5.086 2.942 2.757 3.082 . 0 0 "[ . 1 . 2]" 1
117 1 16 GLY HA3 1 17 LYS H 3.637 . 5.282 3.485 3.417 3.529 . 0 0 "[ . 1 . 2]" 1
118 1 17 LYS HA 1 18 THR H 1.934 . 2.434 2.183 2.123 2.295 . 0 0 "[ . 1 . 2]" 1
119 1 17 LYS HB2 1 18 THR H 2.929 . 4.029 3.953 2.801 4.042 0.014 9 0 "[ . 1 . 2]" 1
120 1 17 LYS HB2 1 30 TRP HE3 3.433 . 4.920 3.966 2.412 4.688 . 0 0 "[ . 1 . 2]" 1
121 1 17 LYS HB2 1 30 TRP HH2 3.345 . 4.765 4.175 3.486 4.767 0.002 6 0 "[ . 1 . 2]" 1
122 1 17 LYS HB2 1 30 TRP HZ3 2.703 . 3.628 2.485 1.969 2.846 . 0 0 "[ . 1 . 2]" 1
123 1 17 LYS HD2 1 30 TRP HE3 3.851 2.042 5.659 4.156 2.280 5.660 0.001 6 0 "[ . 1 . 2]" 1
124 1 17 LYS HD2 1 30 TRP HZ3 3.538 . 5.106 3.458 2.630 4.934 . 0 0 "[ . 1 . 2]" 1
125 1 17 LYS HD3 1 30 TRP HZ3 3.780 2.026 5.534 3.858 2.613 5.533 . 0 0 "[ . 1 . 2]" 1
126 1 17 LYS HG2 1 18 THR H 3.711 2.010 5.412 4.418 3.978 5.174 . 0 0 "[ . 1 . 2]" 1
127 1 17 LYS HG2 1 30 TRP HE3 3.819 2.035 5.603 4.850 4.163 5.606 0.003 6 0 "[ . 1 . 2]" 1
128 1 17 LYS HG2 1 30 TRP HZ3 3.859 2.044 5.674 4.486 3.731 5.503 . 0 0 "[ . 1 . 2]" 1
129 1 18 THR MG 1 19 TYR H 3.306 . 4.695 3.356 2.987 4.236 . 0 0 "[ . 1 . 2]" 1
130 1 18 THR MG 1 20 TYR QD 3.790 2.028 5.552 4.041 3.495 4.655 . 0 0 "[ . 1 . 2]" 1
131 1 18 THR MG 1 20 TYR QE 3.790 2.028 5.552 3.327 2.658 4.044 . 0 0 "[ . 1 . 2]" 1
132 1 19 TYR HA 1 20 TYR H 2.743 . 3.698 2.191 2.085 2.286 . 0 0 "[ . 1 . 2]" 1
133 1 19 TYR HA 1 20 TYR QD 3.392 . 4.847 3.337 2.955 3.935 . 0 0 "[ . 1 . 2]" 1
134 1 19 TYR HA 1 30 TRP HE3 3.313 . 4.708 3.572 3.146 4.106 . 0 0 "[ . 1 . 2]" 1
135 1 19 TYR HA 1 30 TRP HZ3 3.791 2.029 5.554 4.685 4.222 5.159 . 0 0 "[ . 1 . 2]" 1
136 1 19 TYR HB2 1 20 TYR H 2.504 . 3.276 2.968 2.677 3.200 . 0 0 "[ . 1 . 2]" 1
137 1 19 TYR HB2 1 30 TRP HE3 2.907 . 3.988 3.759 3.334 3.999 0.010 11 0 "[ . 1 . 2]" 1
138 1 19 TYR HB2 1 30 TRP HZ3 3.060 . 4.260 4.251 4.132 4.273 0.013 16 0 "[ . 1 . 2]" 1
139 1 19 TYR QD 1 20 TYR H 3.579 . 5.178 3.770 3.334 4.102 . 0 0 "[ . 1 . 2]" 1
140 1 19 TYR QD 1 21 TYR HB3 3.703 2.008 5.397 4.602 4.257 5.318 . 0 0 "[ . 1 . 2]" 1
141 1 19 TYR QD 1 28 SER HA 3.973 2.071 5.875 3.793 3.180 4.550 . 0 0 "[ . 1 . 2]" 1
142 1 19 TYR QD 1 28 SER HB2 3.273 . 4.638 3.653 2.586 4.631 . 0 0 "[ . 1 . 2]" 1
143 1 19 TYR QD 1 29 THR H 3.740 2.017 5.463 4.031 3.159 5.031 . 0 0 "[ . 1 . 2]" 1
144 1 19 TYR QD 1 30 TRP HZ3 3.444 . 4.940 2.999 2.368 3.693 . 0 0 "[ . 1 . 2]" 1
145 1 19 TYR QE 1 21 TYR HB2 3.614 . 5.241 2.515 1.986 3.127 0.002 9 0 "[ . 1 . 2]" 1
146 1 19 TYR QE 1 21 TYR HB3 3.105 . 4.339 3.917 3.326 4.343 0.004 8 0 "[ . 1 . 2]" 1
147 1 19 TYR QE 1 21 TYR QD 3.689 2.005 5.374 3.546 2.396 4.351 . 0 0 "[ . 1 . 2]" 1
148 1 19 TYR QE 1 28 SER HB2 3.716 2.011 5.420 4.291 2.805 5.420 . 0 0 "[ . 1 . 2]" 1
149 1 20 TYR H 1 29 THR H 3.418 . 4.894 3.401 3.093 4.003 . 0 0 "[ . 1 . 2]" 1
150 1 20 TYR H 1 29 THR MG 3.997 2.076 5.918 3.712 2.709 5.073 . 0 0 "[ . 1 . 2]" 1
151 1 20 TYR HA 1 21 TYR H 2.439 . 3.161 2.111 2.091 2.147 . 0 0 "[ . 1 . 2]" 1
152 1 20 TYR HB2 1 21 TYR H 3.455 . 4.959 4.335 4.246 4.410 . 0 0 "[ . 1 . 2]" 1
153 1 20 TYR HB3 1 29 THR MG 3.415 . 4.887 3.986 3.064 4.896 0.008 14 0 "[ . 1 . 2]" 1
154 1 20 TYR HB3 1 33 PRO HG2 3.925 2.060 5.791 3.641 2.994 4.812 . 0 0 "[ . 1 . 2]" 1
155 1 20 TYR HB3 1 33 PRO HG3 3.880 2.049 5.711 3.822 3.115 5.328 . 0 0 "[ . 1 . 2]" 1
156 1 20 TYR QD 1 21 TYR H 4.092 2.098 6.085 4.276 3.821 4.751 . 0 0 "[ . 1 . 2]" 1
157 1 20 TYR QD 1 29 THR MG 3.800 2.031 5.570 3.876 2.491 5.406 . 0 0 "[ . 1 . 2]" 1
158 1 20 TYR QD 1 31 GLU H 4.011 2.079 5.943 4.520 3.824 5.300 . 0 0 "[ . 1 . 2]" 1
159 1 20 TYR QD 1 32 LYS HA 3.284 . 4.656 3.171 2.617 3.992 . 0 0 "[ . 1 . 2]" 1
160 1 20 TYR QD 1 33 PRO HG2 4.169 2.116 6.222 3.913 3.251 5.445 . 0 0 "[ . 1 . 2]" 1
161 1 20 TYR QD 1 33 PRO HG3 4.128 2.107 6.150 4.279 3.303 5.912 . 0 0 "[ . 1 . 2]" 1
162 1 20 TYR QD 1 36 LEU MD1 3.980 2.072 5.888 3.977 2.428 5.543 . 0 0 "[ . 1 . 2]" 1
163 1 20 TYR QD 1 36 LEU MD2 3.432 . 4.918 3.479 2.239 4.925 0.007 3 0 "[ . 1 . 2]" 1
164 1 20 TYR QE 1 32 LYS H 3.744 2.018 5.471 4.263 3.660 5.065 . 0 0 "[ . 1 . 2]" 1
165 1 20 TYR QE 1 32 LYS HA 3.284 . 4.656 3.022 2.597 3.946 . 0 0 "[ . 1 . 2]" 1
166 1 20 TYR QE 1 32 LYS HB2 3.909 2.056 5.762 3.718 2.485 4.979 . 0 0 "[ . 1 . 2]" 1
167 1 20 TYR QE 1 32 LYS HD2 3.886 2.051 5.721 4.410 2.299 5.598 . 0 0 "[ . 1 . 2]" 1
168 1 20 TYR QE 1 32 LYS HD3 3.509 . 5.055 4.334 2.696 5.064 0.010 16 0 "[ . 1 . 2]" 1
169 1 20 TYR QE 1 32 LYS HE2 3.583 . 5.185 4.081 2.031 5.182 . 0 0 "[ . 1 . 2]" 1
170 1 20 TYR QE 1 32 LYS HG2 3.900 2.054 5.746 3.825 2.057 5.258 . 0 0 "[ . 1 . 2]" 1
171 1 20 TYR QE 1 32 LYS HG3 3.631 . 5.269 3.394 1.993 5.071 . 0 0 "[ . 1 . 2]" 1
172 1 20 TYR QE 1 36 LEU HB3 3.724 2.013 5.436 3.852 2.941 5.158 . 0 0 "[ . 1 . 2]" 1
173 1 20 TYR QE 1 36 LEU MD2 3.432 . 4.918 3.172 1.944 4.877 0.001 19 0 "[ . 1 . 2]" 1
174 1 20 TYR QE 1 36 LEU HG 3.750 2.019 5.480 4.105 2.019 5.482 0.002 2 0 "[ . 1 . 2]" 1
175 1 21 TYR HA 1 22 ASN H 2.454 . 3.187 2.132 2.117 2.152 . 0 0 "[ . 1 . 2]" 1
176 1 21 TYR HA 1 28 SER HA 3.104 . 4.338 2.403 2.061 2.806 . 0 0 "[ . 1 . 2]" 1
177 1 21 TYR HA 1 29 THR H 3.790 2.029 5.552 3.623 3.287 3.950 . 0 0 "[ . 1 . 2]" 1
178 1 21 TYR HB3 1 22 ASN H 3.664 . 5.330 4.310 4.240 4.404 . 0 0 "[ . 1 . 2]" 1
179 1 21 TYR QD 1 23 ASN HA 3.734 2.016 5.453 3.953 3.346 4.610 . 0 0 "[ . 1 . 2]" 1
180 1 21 TYR QD 1 23 ASN HB2 4.068 2.093 6.043 4.085 2.917 5.598 . 0 0 "[ . 1 . 2]" 1
181 1 21 TYR QD 1 28 SER HB2 3.637 . 5.281 3.133 1.992 4.683 0.001 12 0 "[ . 1 . 2]" 1
182 1 21 TYR QE 1 23 ASN HA 2.950 . 4.064 2.981 2.397 3.999 . 0 0 "[ . 1 . 2]" 1
183 1 21 TYR QE 1 23 ASN HB2 4.039 2.086 5.993 3.845 2.343 5.995 0.002 11 0 "[ . 1 . 2]" 1
184 1 21 TYR QE 1 23 ASN HB3 3.762 2.022 5.501 4.376 2.896 5.250 . 0 0 "[ . 1 . 2]" 1
185 1 21 TYR QE 1 26 LEU HA 3.478 . 4.999 3.501 2.715 4.679 . 0 0 "[ . 1 . 2]" 1
186 1 21 TYR QE 1 26 LEU HB3 3.908 2.056 5.760 4.278 3.513 5.717 . 0 0 "[ . 1 . 2]" 1
187 1 21 TYR QE 1 26 LEU MD2 3.999 2.077 5.921 4.419 2.420 5.308 . 0 0 "[ . 1 . 2]" 1
188 1 21 TYR QE 1 28 SER HB2 4.131 2.107 6.155 4.537 2.659 6.146 . 0 0 "[ . 1 . 2]" 1
189 1 22 ASN H 1 27 GLU H 3.746 2.018 5.474 3.218 2.639 3.649 . 0 0 "[ . 1 . 2]" 1
190 1 22 ASN H 1 28 SER HA 3.625 . 5.260 3.374 2.771 3.749 . 0 0 "[ . 1 . 2]" 1
191 1 22 ASN HA 1 23 ASN H 2.287 . 2.893 2.142 2.092 2.167 . 0 0 "[ . 1 . 2]" 1
192 1 22 ASN HB2 1 26 LEU H 3.606 . 5.225 5.217 5.103 5.238 0.013 13 0 "[ . 1 . 2]" 1
193 1 22 ASN HB2 1 27 GLU H 3.013 . 4.176 3.970 3.606 4.182 0.005 6 0 "[ . 1 . 2]" 1
194 1 22 ASN HB2 1 27 GLU HB3 3.852 2.043 5.661 3.979 2.332 5.662 0.001 12 0 "[ . 1 . 2]" 1
195 1 22 ASN HB3 1 23 ASN H 3.780 2.026 5.534 4.234 4.151 4.325 . 0 0 "[ . 1 . 2]" 1
196 1 22 ASN HB3 1 27 GLU H 3.512 . 5.060 2.331 1.965 2.654 . 0 0 "[ . 1 . 2]" 1
197 1 22 ASN HD22 1 25 THR MG 4.002 2.077 5.927 4.178 3.351 5.200 . 0 0 "[ . 1 . 2]" 1
198 1 23 ASN HA 1 24 ARG H 3.014 . 4.180 3.351 3.264 3.452 . 0 0 "[ . 1 . 2]" 1
199 1 23 ASN HA 1 26 LEU MD2 3.852 2.043 5.662 4.657 2.678 5.666 0.004 2 0 "[ . 1 . 2]" 1
200 1 24 ARG H 1 25 THR H 2.554 . 3.365 2.335 2.036 2.481 . 0 0 "[ . 1 . 2]" 1
201 1 24 ARG H 1 26 LEU H 3.467 . 4.980 3.381 3.074 4.982 0.002 19 0 "[ . 1 . 2]" 1
202 1 24 ARG HA 1 25 THR H 3.609 . 5.231 3.511 3.369 3.582 . 0 0 "[ . 1 . 2]" 1
203 1 24 ARG HB2 1 25 THR H 3.034 . 4.215 4.011 3.752 4.221 0.007 20 0 "[ . 1 . 2]" 1
204 1 24 ARG HB2 1 25 THR MG 3.634 . 5.275 4.502 3.553 5.282 0.007 17 0 "[ . 1 . 2]" 1
205 1 24 ARG HB3 1 25 THR H 3.286 . 4.660 2.960 2.395 4.228 . 0 0 "[ . 1 . 2]" 1
206 1 24 ARG HB3 1 25 THR MG 4.036 2.085 5.987 3.473 2.956 4.964 . 0 0 "[ . 1 . 2]" 1
207 1 24 ARG HE 1 25 THR MG 4.235 2.131 6.338 4.732 2.879 5.927 . 0 0 "[ . 1 . 2]" 1
208 1 24 ARG HG2 1 25 THR MG 4.168 2.116 6.220 3.271 2.384 4.544 . 0 0 "[ . 1 . 2]" 1
209 1 24 ARG HG3 1 25 THR H 3.735 2.016 5.455 4.195 2.759 4.975 . 0 0 "[ . 1 . 2]" 1
210 1 25 THR H 1 26 LEU H 2.511 . 3.288 2.120 1.853 2.889 . 0 0 "[ . 1 . 2]" 1
211 1 25 THR H 1 26 LEU HA 3.706 2.009 5.403 4.268 4.026 4.545 . 0 0 "[ . 1 . 2]" 1
212 1 25 THR H 1 27 GLU H 3.770 2.024 5.516 3.683 3.322 4.809 . 0 0 "[ . 1 . 2]" 1
213 1 25 THR HA 1 26 LEU H 3.474 . 4.992 3.299 3.230 3.472 . 0 0 "[ . 1 . 2]" 1
214 1 25 THR HB 1 27 GLU H 3.683 2.004 5.362 4.368 3.715 5.373 0.011 8 0 "[ . 1 . 2]" 1
215 1 25 THR MG 1 26 LEU H 4.130 2.107 6.153 4.157 2.939 4.449 . 0 0 "[ . 1 . 2]" 1
216 1 26 LEU H 1 27 GLU H 2.909 . 3.994 2.707 2.420 3.303 . 0 0 "[ . 1 . 2]" 1
217 1 26 LEU HA 1 27 GLU H 3.277 . 4.645 2.732 2.198 2.968 . 0 0 "[ . 1 . 2]" 1
218 1 27 GLU HA 1 28 SER H 2.068 . 2.568 2.171 2.133 2.283 . 0 0 "[ . 1 . 2]" 1
219 1 27 GLU HB2 1 28 SER H 3.329 . 4.736 4.201 3.082 4.427 . 0 0 "[ . 1 . 2]" 1
220 1 27 GLU HB3 1 28 SER H 3.590 . 5.197 3.805 3.199 4.287 . 0 0 "[ . 1 . 2]" 1
221 1 27 GLU HG2 1 28 SER H 3.776 2.025 5.527 4.408 3.327 5.038 . 0 0 "[ . 1 . 2]" 1
222 1 27 GLU HG3 1 28 SER H 3.772 2.024 5.519 4.131 2.606 5.491 . 0 0 "[ . 1 . 2]" 1
223 1 28 SER HA 1 29 THR H 2.397 . 3.088 2.145 2.093 2.173 . 0 0 "[ . 1 . 2]" 1
224 1 28 SER HB2 1 29 THR H 3.122 . 4.370 3.979 3.420 4.382 0.012 11 0 "[ . 1 . 2]" 1
225 1 29 THR HB 1 30 TRP H 3.345 . 4.763 3.712 2.763 4.187 . 0 0 "[ . 1 . 2]" 1
226 1 29 THR MG 1 30 TRP H 4.080 2.095 6.064 3.648 2.707 3.953 . 0 0 "[ . 1 . 2]" 1
227 1 29 THR MG 1 31 GLU H 3.587 . 5.193 3.093 1.973 4.116 0.009 11 0 "[ . 1 . 2]" 1
228 1 29 THR MG 1 33 PRO HG3 4.048 2.088 6.008 3.150 2.085 4.548 0.003 17 0 "[ . 1 . 2]" 1
229 1 30 TRP H 1 31 GLU H 2.609 . 3.463 2.266 1.935 2.505 . 0 0 "[ . 1 . 2]" 1
230 1 30 TRP HB2 1 31 GLU H 3.731 2.015 5.448 3.487 3.138 3.817 . 0 0 "[ . 1 . 2]" 1
231 1 30 TRP HB3 1 31 GLU H 3.620 . 5.251 4.240 4.037 4.367 . 0 0 "[ . 1 . 2]" 1
232 1 31 GLU HA 1 32 LYS H 1.838 . 2.338 2.252 2.136 2.342 0.004 15 0 "[ . 1 . 2]" 1
233 1 31 GLU HB2 1 32 LYS H 3.324 . 4.727 3.736 2.604 4.419 . 0 0 "[ . 1 . 2]" 1
234 1 31 GLU HG2 1 32 LYS H 3.549 . 5.125 4.235 3.263 5.101 . 0 0 "[ . 1 . 2]" 1
235 1 32 LYS HA 1 33 PRO HD3 2.006 . 2.506 1.999 1.781 2.508 0.002 19 0 "[ . 1 . 2]" 1
236 1 32 LYS HB3 1 37 LYS HA 3.606 . 5.225 4.100 1.983 5.227 0.002 2 0 "[ . 1 . 2]" 1
237 1 32 LYS HD2 1 37 LYS HA 3.664 . 5.328 3.931 2.241 5.334 0.006 11 0 "[ . 1 . 2]" 1
238 1 32 LYS HG2 1 36 LEU MD2 3.873 2.048 5.698 5.254 4.617 5.714 0.016 4 0 "[ . 1 . 2]" 1
239 1 32 LYS HG3 1 36 LEU MD2 4.142 2.110 6.174 5.218 3.448 6.184 0.010 19 0 "[ . 1 . 2]" 1
240 1 33 PRO HA 1 34 GLN H 1.750 . 2.250 2.233 2.158 2.270 0.020 4 0 "[ . 1 . 2]" 1
241 1 33 PRO HA 1 35 GLU H 3.809 2.033 5.586 3.933 3.712 4.188 . 0 0 "[ . 1 . 2]" 1
242 1 33 PRO HB2 1 34 GLN H 3.312 . 4.705 3.374 2.961 3.734 . 0 0 "[ . 1 . 2]" 1
243 1 33 PRO HB2 1 35 GLU H 3.665 . 5.331 2.606 2.272 3.109 . 0 0 "[ . 1 . 2]" 1
244 1 33 PRO HB2 1 36 LEU H 3.392 . 4.848 3.140 2.722 3.446 . 0 0 "[ . 1 . 2]" 1
245 1 33 PRO HB3 1 34 GLN H 3.378 . 4.822 3.244 2.798 3.796 . 0 0 "[ . 1 . 2]" 1
246 1 33 PRO HB3 1 35 GLU H 3.250 . 4.597 3.549 3.232 4.264 . 0 0 "[ . 1 . 2]" 1
247 1 33 PRO HB3 1 36 LEU H 3.573 . 5.168 4.678 4.300 4.951 . 0 0 "[ . 1 . 2]" 1
248 1 34 GLN H 1 35 GLU H 2.971 . 4.103 2.681 2.471 2.847 . 0 0 "[ . 1 . 2]" 1
249 1 34 GLN HA 1 35 GLU H 2.885 . 3.951 3.435 3.361 3.538 . 0 0 "[ . 1 . 2]" 1
250 1 34 GLN HA 1 36 LEU H 3.810 2.033 5.587 3.657 3.435 3.944 . 0 0 "[ . 1 . 2]" 1
251 1 34 GLN HA 1 37 LYS HB3 3.851 2.043 5.660 3.274 2.259 5.399 . 0 0 "[ . 1 . 2]" 1
252 1 34 GLN HA 1 37 LYS HD2 3.643 . 5.291 4.723 2.962 5.295 0.005 2 0 "[ . 1 . 2]" 1
253 1 35 GLU H 1 36 LEU H 3.012 . 4.175 2.508 2.344 2.699 . 0 0 "[ . 1 . 2]" 1
254 1 35 GLU HA 1 36 LEU H 3.203 . 4.512 3.391 3.311 3.459 . 0 0 "[ . 1 . 2]" 1
255 1 35 GLU HB3 1 36 LEU H 3.757 2.021 5.493 4.003 3.210 4.437 . 0 0 "[ . 1 . 2]" 1
256 1 35 GLU HG2 1 36 LEU H 3.763 2.022 5.503 4.957 3.030 5.521 0.018 2 0 "[ . 1 . 2]" 1
257 1 36 LEU H 1 37 LYS H 2.642 . 3.520 2.146 1.846 2.577 . 0 0 "[ . 1 . 2]" 1
258 1 36 LEU HA 1 37 LYS H 2.789 . 3.780 3.218 2.907 3.562 . 0 0 "[ . 1 . 2]" 1
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