NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563636 |
2m7n   |
19197 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7n
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 473
_Distance_constraint_stats_list.Viol_count 1160
_Distance_constraint_stats_list.Viol_total 796.557
_Distance_constraint_stats_list.Viol_max 0.725
_Distance_constraint_stats_list.Viol_rms 0.0582
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.0687
_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 67 GLY 0.808 0.082 10 0 "[ . 1]"
1 68 GLN 0.621 0.097 7 0 "[ . 1]"
1 69 ASP 0.297 0.030 10 0 "[ . 1]"
1 70 LEU 0.028 0.004 3 0 "[ . 1]"
1 71 SER 0.105 0.030 3 0 "[ . 1]"
1 72 ASP 0.216 0.042 2 0 "[ . 1]"
1 73 ASP 0.587 0.087 1 0 "[ . 1]"
1 74 LYS 0.310 0.030 1 0 "[ . 1]"
1 75 ILE 0.718 0.047 9 0 "[ . 1]"
1 76 GLY 1.428 0.087 1 0 "[ . 1]"
1 77 LEU 1.144 0.072 2 0 "[ . 1]"
1 78 LYS 1.290 0.063 9 0 "[ . 1]"
1 79 VAL 1.980 0.069 3 0 "[ . 1]"
1 80 LEU 2.103 0.069 3 0 "[ . 1]"
1 81 PHE 3.578 0.182 4 0 "[ . 1]"
1 82 LYS 3.434 0.187 4 0 "[ . 1]"
1 83 LEU 1.185 0.154 9 0 "[ . 1]"
1 84 MET 1.077 0.252 4 0 "[ . 1]"
1 85 ASP 0.539 0.195 4 0 "[ . 1]"
1 86 VAL 2.227 0.154 9 0 "[ . 1]"
1 87 ASP 2.465 0.117 2 0 "[ . 1]"
1 88 GLY 0.000 0.000 . 0 "[ . 1]"
1 89 ASP 0.269 0.028 2 0 "[ . 1]"
1 90 GLY 1.268 0.187 4 0 "[ . 1]"
1 91 LYS 7.358 0.459 8 0 "[ . 1]"
1 92 LEU 4.152 0.648 2 1 "[ + . 1]"
1 93 THR 3.057 0.648 2 1 "[ + . 1]"
1 94 LYS 1.161 0.127 2 0 "[ . 1]"
1 95 GLU 1.654 0.127 2 0 "[ . 1]"
1 96 GLU 1.785 0.114 5 0 "[ . 1]"
1 97 VAL 3.549 0.273 7 0 "[ . 1]"
1 98 THR 0.900 0.127 2 0 "[ . 1]"
1 99 SER 0.665 0.059 5 0 "[ . 1]"
1 100 PHE 1.726 0.095 3 0 "[ . 1]"
1 101 PHE 1.114 0.069 6 0 "[ . 1]"
1 102 LYS 0.000 0.000 . 0 "[ . 1]"
1 103 LYS 0.436 0.034 1 0 "[ . 1]"
1 104 HIS 1.073 0.077 9 0 "[ . 1]"
1 105 GLY 0.014 0.008 2 0 "[ . 1]"
1 106 ILE 0.909 0.077 9 0 "[ . 1]"
1 107 GLU 0.227 0.055 1 0 "[ . 1]"
1 108 LYS 0.845 0.066 3 0 "[ . 1]"
1 109 VAL 1.124 0.268 8 0 "[ . 1]"
1 110 ALA 3.011 0.146 8 0 "[ . 1]"
1 111 GLU 2.260 0.146 8 0 "[ . 1]"
1 112 GLN 1.881 0.291 8 0 "[ . 1]"
1 113 VAL 2.806 0.124 10 0 "[ . 1]"
1 114 MET 1.329 0.079 5 0 "[ . 1]"
1 115 LYS 1.054 0.194 10 0 "[ . 1]"
1 116 ALA 0.642 0.050 8 0 "[ . 1]"
1 117 ASP 0.844 0.114 2 0 "[ . 1]"
1 118 ALA 1.416 0.114 2 0 "[ . 1]"
1 119 ASN 1.906 0.127 6 0 "[ . 1]"
1 120 GLY 1.306 0.127 6 0 "[ . 1]"
1 121 ASP 1.478 0.078 10 0 "[ . 1]"
1 122 GLY 0.607 0.050 4 0 "[ . 1]"
1 123 TYR 0.094 0.043 10 0 "[ . 1]"
1 124 ILE 1.861 0.273 7 0 "[ . 1]"
1 125 THR 10.535 0.459 8 0 "[ . 1]"
1 126 LEU 4.376 0.262 2 0 "[ . 1]"
1 127 GLU 5.565 0.213 3 0 "[ . 1]"
1 128 GLU 3.130 0.168 3 0 "[ . 1]"
1 129 PHE 1.416 0.183 7 0 "[ . 1]"
1 130 LEU 9.661 0.725 7 10 [*-****+***]
1 131 GLU 6.484 0.655 2 10 [-+********]
1 132 PHE 2.148 0.183 7 0 "[ . 1]"
1 133 SER 8.249 0.725 7 10 [*-****+***]
1 134 LEU 6.823 0.655 2 10 [-+********]
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 67 GLY H 1 67 GLY HA2 . . 2.800 2.317 2.316 2.317 . 0 0 "[ . 1]" 1
2 1 67 GLY H 1 67 GLY HA3 . . 2.800 2.881 2.880 2.882 0.082 10 0 "[ . 1]" 1
3 1 68 GLN H 1 68 GLN HA . . 2.800 2.844 2.838 2.881 0.081 7 0 "[ . 1]" 1
4 1 68 GLN H 1 68 GLN HB2 . . 3.000 2.237 2.104 2.959 . 0 0 "[ . 1]" 1
5 1 68 GLN H 1 68 GLN HG2 . . 4.100 4.048 3.922 4.186 0.086 7 0 "[ . 1]" 1
6 1 68 GLN H 1 68 GLN HG3 . . 4.300 4.137 3.213 4.397 0.097 7 0 "[ . 1]" 1
7 1 68 GLN HA 1 69 ASP H . . 3.000 2.170 2.144 2.378 . 0 0 "[ . 1]" 1
8 1 68 GLN HG3 1 69 ASP H . . 4.000 3.671 2.704 4.003 0.003 9 0 "[ . 1]" 1
9 1 69 ASP H 1 69 ASP HA . . 2.800 2.829 2.828 2.830 0.030 10 0 "[ . 1]" 1
10 1 69 ASP H 1 69 ASP HB2 . . 3.000 2.179 2.133 2.196 . 0 0 "[ . 1]" 1
11 1 69 ASP H 1 69 ASP HB3 . . 3.500 3.488 3.444 3.502 0.002 9 0 "[ . 1]" 1
12 1 69 ASP HA 1 70 LEU H . . 3.000 2.180 2.141 2.221 . 0 0 "[ . 1]" 1
13 1 69 ASP HB3 1 70 LEU H . . 3.500 3.259 3.029 3.504 0.004 9 0 "[ . 1]" 1
14 1 70 LEU H 1 70 LEU HA . . 2.800 2.795 2.757 2.804 0.004 1 0 "[ . 1]" 1
15 1 70 LEU H 1 70 LEU HB2 . . 3.000 2.090 2.041 2.198 . 0 0 "[ . 1]" 1
16 1 70 LEU H 1 70 LEU HB3 . . 3.500 3.319 3.171 3.504 0.004 7 0 "[ . 1]" 1
17 1 70 LEU H 1 70 LEU HG . . 4.000 3.806 3.523 4.004 0.004 3 0 "[ . 1]" 1
18 1 71 SER H 1 71 SER HB2 . . 3.100 2.482 2.303 3.015 . 0 0 "[ . 1]" 1
19 1 71 SER H 1 72 ASP H . . 4.500 4.509 4.490 4.530 0.030 3 0 "[ . 1]" 1
20 1 71 SER HA 1 72 ASP H . . 3.500 2.210 2.207 2.211 . 0 0 "[ . 1]" 1
21 1 72 ASP H 1 72 ASP HA . . 2.800 2.670 2.667 2.671 . 0 0 "[ . 1]" 1
22 1 72 ASP H 1 72 ASP HB2 . . 3.500 2.196 2.123 2.257 . 0 0 "[ . 1]" 1
23 1 72 ASP H 1 72 ASP HB3 . . 3.500 3.472 3.272 3.542 0.042 2 0 "[ . 1]" 1
24 1 72 ASP H 1 73 ASP H . . 4.700 4.629 4.625 4.631 . 0 0 "[ . 1]" 1
25 1 72 ASP HA 1 73 ASP H . . 3.000 2.265 2.257 2.271 . 0 0 "[ . 1]" 1
26 1 73 ASP H 1 73 ASP HA . . 3.000 2.723 2.721 2.728 . 0 0 "[ . 1]" 1
27 1 73 ASP H 1 73 ASP HB2 . . 3.000 2.572 2.150 2.787 . 0 0 "[ . 1]" 1
28 1 73 ASP H 1 74 LYS H . . 2.900 2.826 2.818 2.831 . 0 0 "[ . 1]" 1
29 1 73 ASP HA 1 74 LYS H . . 3.800 3.443 3.441 3.446 . 0 0 "[ . 1]" 1
30 1 73 ASP HA 1 76 GLY H . . 5.000 5.059 5.007 5.087 0.087 1 0 "[ . 1]" 1
31 1 74 LYS H 1 74 LYS HA . . 3.000 2.892 2.891 2.893 . 0 0 "[ . 1]" 1
32 1 74 LYS H 1 74 LYS HB2 . . 3.600 3.623 3.611 3.630 0.030 1 0 "[ . 1]" 1
33 1 74 LYS H 1 74 LYS HB3 . . 3.300 2.669 2.522 2.796 . 0 0 "[ . 1]" 1
34 1 74 LYS H 1 74 LYS HG2 . . 4.000 2.650 2.149 3.065 . 0 0 "[ . 1]" 1
35 1 74 LYS H 1 74 LYS HD2 . . 4.500 4.156 3.823 4.337 . 0 0 "[ . 1]" 1
36 1 74 LYS H 1 75 ILE H . . 2.800 2.660 2.641 2.668 . 0 0 "[ . 1]" 1
37 1 74 LYS HA 1 75 ILE H . . 3.400 3.138 3.133 3.149 . 0 0 "[ . 1]" 1
38 1 74 LYS HA 1 77 LEU HB2 . . 4.000 3.618 3.349 3.947 . 0 0 "[ . 1]" 1
39 1 74 LYS HA 1 77 LEU H . . 3.300 3.292 3.248 3.329 0.029 6 0 "[ . 1]" 1
40 1 74 LYS HB2 1 78 LYS H . . 4.100 3.817 3.595 3.999 . 0 0 "[ . 1]" 1
41 1 75 ILE H 1 75 ILE HA . . 2.800 2.753 2.750 2.760 . 0 0 "[ . 1]" 1
42 1 75 ILE H 1 75 ILE HB . . 3.200 2.581 2.570 2.595 . 0 0 "[ . 1]" 1
43 1 75 ILE H 1 75 ILE MD . . 4.500 4.245 4.035 4.372 . 0 0 "[ . 1]" 1
44 1 75 ILE H 1 76 GLY H . . 2.800 2.830 2.797 2.845 0.045 3 0 "[ . 1]" 1
45 1 75 ILE HA 1 76 GLY H . . 3.500 3.536 3.513 3.542 0.042 10 0 "[ . 1]" 1
46 1 75 ILE HA 1 78 LYS H . . 3.800 3.725 3.664 3.801 0.001 7 0 "[ . 1]" 1
47 1 75 ILE HA 1 78 LYS HB2 . . 3.500 2.835 2.685 2.956 . 0 0 "[ . 1]" 1
48 1 75 ILE HB 1 76 GLY H . . 4.000 3.964 3.946 4.047 0.047 9 0 "[ . 1]" 1
49 1 76 GLY H 1 76 GLY HA2 . . 2.800 2.812 2.798 2.839 0.039 9 0 "[ . 1]" 1
50 1 76 GLY H 1 77 LEU H . . 3.000 2.777 2.714 2.829 . 0 0 "[ . 1]" 1
51 1 76 GLY HA2 1 77 LEU H . . 4.200 3.558 3.550 3.565 . 0 0 "[ . 1]" 1
52 1 76 GLY HA2 1 79 VAL HB . . 4.500 2.751 2.638 2.853 . 0 0 "[ . 1]" 1
53 1 76 GLY HA2 1 79 VAL H . . 4.000 3.688 3.566 3.824 . 0 0 "[ . 1]" 1
54 1 77 LEU H 1 77 LEU HA . . 2.800 2.801 2.783 2.818 0.018 2 0 "[ . 1]" 1
55 1 77 LEU H 1 77 LEU HB2 . . 3.000 2.397 2.067 2.746 . 0 0 "[ . 1]" 1
56 1 77 LEU H 1 77 LEU HB3 . . 3.500 3.282 2.793 3.572 0.072 2 0 "[ . 1]" 1
57 1 77 LEU H 1 77 LEU HG . . 4.900 3.289 1.948 4.572 . 0 0 "[ . 1]" 1
58 1 77 LEU H 1 77 LEU MD1 . . 4.200 3.449 3.123 3.769 . 0 0 "[ . 1]" 1
59 1 77 LEU H 1 77 LEU MD2 . . 4.200 3.529 2.582 4.208 0.008 5 0 "[ . 1]" 1
60 1 77 LEU H 1 78 LYS H . . 2.800 2.764 2.717 2.820 0.020 7 0 "[ . 1]" 1
61 1 77 LEU HA 1 78 LYS H . . 3.500 3.555 3.544 3.563 0.063 4 0 "[ . 1]" 1
62 1 77 LEU HA 1 80 LEU H . . 3.800 3.757 3.643 3.817 0.017 5 0 "[ . 1]" 1
63 1 77 LEU HA 1 80 LEU HB2 . . 3.500 2.888 2.766 2.975 . 0 0 "[ . 1]" 1
64 1 77 LEU HB2 1 78 LYS H . . 3.800 2.890 2.399 3.556 . 0 0 "[ . 1]" 1
65 1 77 LEU HG 1 78 LYS H . . 4.500 4.216 3.855 4.540 0.040 4 0 "[ . 1]" 1
66 1 78 LYS H 1 78 LYS HA . . 2.800 2.799 2.770 2.814 0.014 10 0 "[ . 1]" 1
67 1 78 LYS H 1 78 LYS HB2 . . 3.000 2.205 2.062 2.463 . 0 0 "[ . 1]" 1
68 1 78 LYS H 1 78 LYS HG2 . . 3.800 3.550 3.061 3.809 0.009 2 0 "[ . 1]" 1
69 1 78 LYS H 1 79 VAL H . . 2.800 2.747 2.677 2.812 0.012 4 0 "[ . 1]" 1
70 1 78 LYS HA 1 79 VAL H . . 3.500 3.548 3.538 3.563 0.063 9 0 "[ . 1]" 1
71 1 78 LYS HA 1 81 PHE H . . 3.800 3.762 3.620 3.809 0.009 10 0 "[ . 1]" 1
72 1 78 LYS HA 1 81 PHE HB2 . . 4.000 3.916 3.491 4.031 0.031 10 0 "[ . 1]" 1
73 1 78 LYS HB2 1 79 VAL H . . 3.500 2.799 2.561 3.033 . 0 0 "[ . 1]" 1
74 1 79 VAL H 1 79 VAL HA . . 2.800 2.794 2.786 2.804 0.004 1 0 "[ . 1]" 1
75 1 79 VAL H 1 79 VAL HB . . 3.000 2.424 2.406 2.449 . 0 0 "[ . 1]" 1
76 1 79 VAL H 1 80 LEU H . . 2.800 2.839 2.820 2.864 0.064 2 0 "[ . 1]" 1
77 1 79 VAL HA 1 80 LEU H . . 3.500 3.566 3.563 3.569 0.069 3 0 "[ . 1]" 1
78 1 79 VAL HA 1 82 LYS H . . 4.000 3.822 3.682 3.880 . 0 0 "[ . 1]" 1
79 1 79 VAL HA 1 82 LYS HB2 . . 4.400 4.211 3.912 4.410 0.010 2 0 "[ . 1]" 1
80 1 79 VAL HA 1 83 LEU H . . 4.600 3.891 3.811 3.953 . 0 0 "[ . 1]" 1
81 1 79 VAL HB 1 80 LEU H . . 2.800 2.403 2.352 2.463 . 0 0 "[ . 1]" 1
82 1 79 VAL MG1 1 80 LEU H . . 2.900 2.941 2.923 2.957 0.057 4 0 "[ . 1]" 1
83 1 79 VAL MG1 1 82 LYS H . . 5.500 4.935 4.850 4.999 . 0 0 "[ . 1]" 1
84 1 80 LEU H 1 80 LEU HA . . 2.800 2.777 2.756 2.797 . 0 0 "[ . 1]" 1
85 1 80 LEU H 1 80 LEU HB2 . . 3.000 2.162 2.081 2.199 . 0 0 "[ . 1]" 1
86 1 80 LEU H 1 80 LEU HB3 . . 3.500 3.476 3.393 3.505 0.005 10 0 "[ . 1]" 1
87 1 80 LEU H 1 80 LEU HG . . 4.200 3.411 2.873 4.125 . 0 0 "[ . 1]" 1
88 1 80 LEU H 1 81 PHE H . . 3.000 2.853 2.707 2.895 . 0 0 "[ . 1]" 1
89 1 80 LEU HA 1 81 PHE H . . 3.500 3.559 3.529 3.565 0.065 7 0 "[ . 1]" 1
90 1 80 LEU HA 1 83 LEU H . . 3.800 3.593 3.538 3.799 . 0 0 "[ . 1]" 1
91 1 80 LEU HB2 1 81 PHE H . . 3.400 2.682 2.575 2.822 . 0 0 "[ . 1]" 1
92 1 81 PHE H 1 81 PHE HA . . 2.800 2.761 2.751 2.792 . 0 0 "[ . 1]" 1
93 1 81 PHE H 1 81 PHE HB2 . . 3.200 2.709 2.613 2.798 . 0 0 "[ . 1]" 1
94 1 81 PHE H 1 82 LYS H . . 3.000 2.936 2.863 2.962 . 0 0 "[ . 1]" 1
95 1 81 PHE HA 1 82 LYS H . . 3.500 3.565 3.564 3.566 0.066 7 0 "[ . 1]" 1
96 1 81 PHE HA 1 84 MET HB2 . . 3.500 3.272 3.052 3.682 0.182 4 0 "[ . 1]" 1
97 1 81 PHE HA 1 84 MET H . . 3.800 3.701 3.465 3.869 0.069 2 0 "[ . 1]" 1
98 1 81 PHE HB2 1 82 LYS H . . 3.700 3.839 3.795 3.870 0.170 3 0 "[ . 1]" 1
99 1 81 PHE HB3 1 126 LEU HA . . 4.500 4.559 4.515 4.605 0.105 4 0 "[ . 1]" 1
100 1 82 LYS H 1 82 LYS HA . . 2.800 2.802 2.774 2.838 0.038 2 0 "[ . 1]" 1
101 1 82 LYS H 1 82 LYS HB2 . . 3.000 2.565 2.501 2.648 . 0 0 "[ . 1]" 1
102 1 82 LYS H 1 82 LYS HG2 . . 4.500 4.405 4.399 4.409 . 0 0 "[ . 1]" 1
103 1 82 LYS H 1 82 LYS HD2 . . 4.500 4.442 4.270 4.509 0.009 2 0 "[ . 1]" 1
104 1 82 LYS H 1 83 LEU H . . 2.900 2.739 2.619 2.864 . 0 0 "[ . 1]" 1
105 1 82 LYS HA 1 83 LEU H . . 3.600 3.549 3.540 3.561 . 0 0 "[ . 1]" 1
106 1 82 LYS HA 1 85 ASP H . . 3.500 3.381 3.299 3.545 0.045 4 0 "[ . 1]" 1
107 1 82 LYS HB2 1 83 LEU H . . 4.200 3.861 3.801 3.953 . 0 0 "[ . 1]" 1
108 1 82 LYS HG2 1 83 LEU H . . 4.500 3.954 3.843 4.194 . 0 0 "[ . 1]" 1
109 1 82 LYS HA 1 90 GLY H . . 4.800 4.927 4.896 4.987 0.187 4 0 "[ . 1]" 1
110 1 83 LEU H 1 83 LEU HA . . 2.800 2.780 2.768 2.818 0.018 4 0 "[ . 1]" 1
111 1 83 LEU H 1 83 LEU HB2 . . 3.000 2.160 2.118 2.206 . 0 0 "[ . 1]" 1
112 1 83 LEU H 1 83 LEU HG . . 4.200 4.120 4.021 4.205 0.005 2 0 "[ . 1]" 1
113 1 83 LEU H 1 83 LEU MD1 . . 4.500 4.192 4.152 4.228 . 0 0 "[ . 1]" 1
114 1 83 LEU H 1 83 LEU MD2 . . 4.500 4.213 4.191 4.245 . 0 0 "[ . 1]" 1
115 1 83 LEU H 1 84 MET H . . 2.800 2.755 2.597 2.808 0.008 9 0 "[ . 1]" 1
116 1 83 LEU HA 1 84 MET H . . 3.600 3.528 3.452 3.543 . 0 0 "[ . 1]" 1
117 1 83 LEU HB2 1 84 MET H . . 3.600 3.581 3.554 3.680 0.080 4 0 "[ . 1]" 1
118 1 83 LEU MD2 1 86 VAL H . . 5.200 5.306 5.239 5.354 0.154 9 0 "[ . 1]" 1
119 1 84 MET H 1 84 MET HA . . 3.000 2.848 2.845 2.852 . 0 0 "[ . 1]" 1
120 1 84 MET H 1 84 MET HB2 . . 3.000 2.625 2.409 3.178 0.178 4 0 "[ . 1]" 1
121 1 84 MET H 1 84 MET HG2 . . 3.500 2.468 2.252 3.752 0.252 4 0 "[ . 1]" 1
122 1 84 MET HA 1 85 ASP H . . 3.500 3.389 3.359 3.514 0.014 4 0 "[ . 1]" 1
123 1 84 MET HB2 1 85 ASP H . . 4.000 3.358 3.166 4.195 0.195 4 0 "[ . 1]" 1
124 1 84 MET HG2 1 85 ASP H . . 4.500 4.313 2.808 4.584 0.084 2 0 "[ . 1]" 1
125 1 85 ASP H 1 85 ASP HA . . 3.000 2.929 2.899 2.941 . 0 0 "[ . 1]" 1
126 1 85 ASP H 1 85 ASP HB2 . . 3.500 2.261 2.161 2.346 . 0 0 "[ . 1]" 1
127 1 85 ASP H 1 86 VAL H . . 3.800 3.725 3.656 3.895 0.095 4 0 "[ . 1]" 1
128 1 85 ASP HA 1 86 VAL H . . 3.500 2.391 2.353 2.476 . 0 0 "[ . 1]" 1
129 1 85 ASP HB2 1 86 VAL H . . 4.600 4.604 4.551 4.626 0.026 4 0 "[ . 1]" 1
130 1 85 ASP HB3 1 86 VAL H . . 4.300 4.220 4.194 4.275 . 0 0 "[ . 1]" 1
131 1 85 ASP HA 1 87 ASP H . . 3.500 3.083 3.061 3.136 . 0 0 "[ . 1]" 1
132 1 86 VAL H 1 86 VAL HA . . 2.800 2.804 2.788 2.819 0.019 10 0 "[ . 1]" 1
133 1 86 VAL H 1 86 VAL HB . . 3.000 2.556 2.461 2.672 . 0 0 "[ . 1]" 1
134 1 86 VAL H 1 86 VAL MG1 . . 3.800 2.909 2.319 3.761 . 0 0 "[ . 1]" 1
135 1 86 VAL H 1 87 ASP H . . 3.500 2.660 2.632 2.695 . 0 0 "[ . 1]" 1
136 1 86 VAL HA 1 87 ASP H . . 3.300 3.390 3.369 3.417 0.117 2 0 "[ . 1]" 1
137 1 86 VAL HB 1 87 ASP H . . 4.300 3.795 3.146 4.196 . 0 0 "[ . 1]" 1
138 1 86 VAL MG1 1 87 ASP H . . 4.200 2.986 2.236 4.032 . 0 0 "[ . 1]" 1
139 1 87 ASP H 1 87 ASP HA . . 2.800 2.881 2.879 2.885 0.085 2 0 "[ . 1]" 1
140 1 87 ASP H 1 87 ASP HB2 . . 3.500 3.575 3.567 3.578 0.078 7 0 "[ . 1]" 1
141 1 87 ASP H 1 88 GLY H . . 3.000 2.508 2.495 2.520 . 0 0 "[ . 1]" 1
142 1 87 ASP HA 1 88 GLY H . . 3.400 3.290 3.283 3.294 . 0 0 "[ . 1]" 1
143 1 87 ASP HB2 1 88 GLY H . . 4.200 4.151 4.135 4.157 . 0 0 "[ . 1]" 1
144 1 88 GLY H 1 88 GLY HA2 . . 2.800 2.304 2.300 2.306 . 0 0 "[ . 1]" 1
145 1 88 GLY H 1 89 ASP H . . 3.000 2.953 2.919 2.974 . 0 0 "[ . 1]" 1
146 1 88 GLY H 1 90 GLY H . . 4.600 4.549 4.482 4.589 . 0 0 "[ . 1]" 1
147 1 88 GLY HA2 1 89 ASP H . . 3.500 2.758 2.754 2.762 . 0 0 "[ . 1]" 1
148 1 88 GLY HA2 1 90 GLY H . . 4.500 3.397 3.332 3.500 . 0 0 "[ . 1]" 1
149 1 89 ASP H 1 89 ASP HA . . 2.900 2.920 2.917 2.928 0.028 2 0 "[ . 1]" 1
150 1 89 ASP H 1 89 ASP HB2 . . 3.600 3.606 3.597 3.625 0.025 4 0 "[ . 1]" 1
151 1 89 ASP H 1 89 ASP HB3 . . 3.500 3.004 2.993 3.035 . 0 0 "[ . 1]" 1
152 1 89 ASP H 1 90 GLY H . . 3.200 2.194 2.132 2.220 . 0 0 "[ . 1]" 1
153 1 89 ASP HA 1 90 GLY H . . 3.500 3.438 3.414 3.454 . 0 0 "[ . 1]" 1
154 1 89 ASP HB2 1 90 GLY H . . 4.100 3.894 3.852 3.960 . 0 0 "[ . 1]" 1
155 1 90 GLY H 1 90 GLY HA2 . . 2.800 2.318 2.307 2.322 . 0 0 "[ . 1]" 1
156 1 90 GLY H 1 91 LYS H . . 3.500 2.625 2.612 2.638 . 0 0 "[ . 1]" 1
157 1 90 GLY HA2 1 91 LYS H . . 3.500 3.303 3.256 3.328 . 0 0 "[ . 1]" 1
158 1 91 LYS H 1 91 LYS HA . . 3.000 2.929 2.916 2.936 . 0 0 "[ . 1]" 1
159 1 91 LYS H 1 91 LYS HB2 . . 3.900 3.772 3.733 3.841 . 0 0 "[ . 1]" 1
160 1 91 LYS H 1 91 LYS HG2 . . 3.800 3.098 2.135 3.396 . 0 0 "[ . 1]" 1
161 1 91 LYS H 1 91 LYS HD2 . . 4.200 4.239 4.188 4.358 0.158 10 0 "[ . 1]" 1
162 1 91 LYS HA 1 125 THR H . . 3.800 4.218 4.181 4.259 0.459 8 0 "[ . 1]" 1
163 1 91 LYS HA 1 92 LEU H . . 2.600 2.271 2.176 2.381 . 0 0 "[ . 1]" 1
164 1 91 LYS HA 1 125 THR HA . . 2.000 1.876 1.840 1.932 . 0 0 "[ . 1]" 1
165 1 91 LYS HB2 1 92 LEU H . . 3.200 2.835 2.526 3.169 . 0 0 "[ . 1]" 1
166 1 91 LYS HB2 1 124 ILE H . . 3.700 3.344 3.089 3.590 . 0 0 "[ . 1]" 1
167 1 91 LYS HB2 1 125 THR HA . . 3.400 3.549 3.475 3.626 0.226 10 0 "[ . 1]" 1
168 1 91 LYS HB2 1 125 THR HB . . 4.500 4.040 3.696 4.335 . 0 0 "[ . 1]" 1
169 1 91 LYS HA 1 126 LEU H . . 4.200 4.059 3.900 4.197 . 0 0 "[ . 1]" 1
170 1 91 LYS HG2 1 125 THR HB . . 4.200 4.329 4.296 4.438 0.238 10 0 "[ . 1]" 1
171 1 92 LEU H 1 92 LEU HG . . 4.200 3.246 2.329 4.388 0.188 2 0 "[ . 1]" 1
172 1 92 LEU H 1 92 LEU MD1 . . 4.300 3.867 2.462 4.484 0.184 7 0 "[ . 1]" 1
173 1 92 LEU H 1 92 LEU MD2 . . 4.000 3.377 2.985 4.015 0.015 5 0 "[ . 1]" 1
174 1 92 LEU H 1 124 ILE H . . 3.200 2.552 2.330 2.883 . 0 0 "[ . 1]" 1
175 1 92 LEU H 1 125 THR HA . . 3.700 3.506 3.398 3.601 . 0 0 "[ . 1]" 1
176 1 92 LEU HA 1 93 THR H . . 2.300 2.221 2.203 2.262 . 0 0 "[ . 1]" 1
177 1 92 LEU HB2 1 93 THR H . . 3.500 3.393 2.934 4.148 0.648 2 1 "[ + . 1]" 1
178 1 92 LEU HG 1 93 THR H . . 4.500 3.860 2.508 4.883 0.383 5 0 "[ . 1]" 1
179 1 92 LEU MD1 1 93 THR H . . 4.400 3.549 2.911 4.765 0.365 5 0 "[ . 1]" 1
180 1 92 LEU MD2 1 93 THR H . . 4.800 4.392 3.338 4.954 0.154 1 0 "[ . 1]" 1
181 1 93 THR H 1 93 THR HA . . 3.000 2.918 2.913 2.922 . 0 0 "[ . 1]" 1
182 1 93 THR H 1 93 THR HB . . 3.000 2.841 2.693 2.965 . 0 0 "[ . 1]" 1
183 1 93 THR HA 1 123 TYR HA . . 3.000 2.467 2.227 2.841 . 0 0 "[ . 1]" 1
184 1 93 THR HA 1 124 ILE H . . 4.400 3.884 3.744 4.171 . 0 0 "[ . 1]" 1
185 1 94 LYS H 1 94 LYS HA . . 2.800 2.684 2.671 2.699 . 0 0 "[ . 1]" 1
186 1 94 LYS H 1 94 LYS HB2 . . 3.000 2.279 2.209 2.709 . 0 0 "[ . 1]" 1
187 1 94 LYS H 1 94 LYS HG2 . . 4.400 4.160 1.932 4.478 0.078 2 0 "[ . 1]" 1
188 1 94 LYS H 1 95 GLU H . . 3.700 3.115 3.048 3.200 . 0 0 "[ . 1]" 1
189 1 94 LYS HA 1 95 GLU H . . 3.500 3.567 3.550 3.571 0.071 5 0 "[ . 1]" 1
190 1 94 LYS HA 1 97 VAL H . . 4.200 3.516 3.353 3.947 . 0 0 "[ . 1]" 1
191 1 94 LYS HA 1 97 VAL HB . . 4.100 2.861 2.558 4.135 0.035 2 0 "[ . 1]" 1
192 1 94 LYS HB2 1 95 GLU H . . 3.500 3.383 2.325 3.627 0.127 2 0 "[ . 1]" 1
193 1 94 LYS HG2 1 95 GLU H . . 4.100 4.104 4.029 4.179 0.079 2 0 "[ . 1]" 1
194 1 95 GLU H 1 95 GLU HA . . 2.800 2.769 2.753 2.839 0.039 2 0 "[ . 1]" 1
195 1 95 GLU H 1 95 GLU HB2 . . 3.000 2.581 2.284 2.704 . 0 0 "[ . 1]" 1
196 1 95 GLU H 1 95 GLU HG2 . . 3.500 2.698 2.036 3.391 . 0 0 "[ . 1]" 1
197 1 95 GLU H 1 95 GLU HG3 . . 3.500 2.556 2.072 3.467 . 0 0 "[ . 1]" 1
198 1 95 GLU H 1 96 GLU H . . 2.900 2.808 2.619 2.842 . 0 0 "[ . 1]" 1
199 1 95 GLU HA 1 96 GLU H . . 3.500 3.544 3.535 3.548 0.048 4 0 "[ . 1]" 1
200 1 95 GLU HA 1 98 THR H . . 3.800 3.619 3.567 3.686 . 0 0 "[ . 1]" 1
201 1 95 GLU HA 1 98 THR HB . . 3.200 3.149 2.792 3.267 0.067 9 0 "[ . 1]" 1
202 1 95 GLU HB2 1 96 GLU H . . 3.500 2.561 2.501 2.700 . 0 0 "[ . 1]" 1
203 1 96 GLU H 1 96 GLU HA . . 2.800 2.817 2.800 2.837 0.037 7 0 "[ . 1]" 1
204 1 96 GLU H 1 96 GLU HB2 . . 3.000 2.436 2.302 2.534 . 0 0 "[ . 1]" 1
205 1 96 GLU H 1 96 GLU HB3 . . 3.000 2.624 2.528 2.769 . 0 0 "[ . 1]" 1
206 1 96 GLU H 1 96 GLU HG2 . . 4.500 4.524 4.477 4.576 0.076 5 0 "[ . 1]" 1
207 1 96 GLU H 1 97 VAL H . . 3.000 2.681 2.572 2.782 . 0 0 "[ . 1]" 1
208 1 96 GLU HA 1 97 VAL H . . 3.500 3.541 3.517 3.565 0.065 2 0 "[ . 1]" 1
209 1 96 GLU HA 1 99 SER H . . 3.500 3.315 3.257 3.490 . 0 0 "[ . 1]" 1
210 1 96 GLU HA 1 99 SER HB2 . . 3.600 3.036 2.555 3.579 . 0 0 "[ . 1]" 1
211 1 96 GLU HB2 1 97 VAL H . . 3.900 3.774 3.548 3.915 0.015 6 0 "[ . 1]" 1
212 1 96 GLU HB3 1 97 VAL H . . 3.000 2.537 2.305 2.706 . 0 0 "[ . 1]" 1
213 1 96 GLU HG2 1 97 VAL H . . 3.900 3.923 3.698 4.014 0.114 5 0 "[ . 1]" 1
214 1 97 VAL H 1 97 VAL HA . . 2.800 2.786 2.753 2.805 0.005 7 0 "[ . 1]" 1
215 1 97 VAL H 1 97 VAL HB . . 3.000 2.196 2.114 2.516 . 0 0 "[ . 1]" 1
216 1 97 VAL H 1 97 VAL MG1 . . 3.700 3.010 2.077 3.757 0.057 5 0 "[ . 1]" 1
217 1 97 VAL H 1 97 VAL MG2 . . 3.700 3.381 2.376 3.760 0.060 2 0 "[ . 1]" 1
218 1 97 VAL H 1 98 THR H . . 3.000 2.719 2.659 2.866 . 0 0 "[ . 1]" 1
219 1 97 VAL HA 1 98 THR H . . 3.500 3.510 3.500 3.549 0.049 5 0 "[ . 1]" 1
220 1 97 VAL HA 1 100 PHE H . . 3.700 3.666 3.543 3.755 0.055 6 0 "[ . 1]" 1
221 1 97 VAL HA 1 100 PHE HB2 . . 4.000 3.051 2.467 4.056 0.056 4 0 "[ . 1]" 1
222 1 97 VAL HB 1 98 THR H . . 3.800 3.444 2.566 3.927 0.127 2 0 "[ . 1]" 1
223 1 97 VAL HB 1 113 VAL MG1 . . 4.800 3.547 2.649 4.350 . 0 0 "[ . 1]" 1
224 1 97 VAL MG1 1 98 THR H . . 4.000 2.283 2.063 3.203 . 0 0 "[ . 1]" 1
225 1 97 VAL MG2 1 98 THR H . . 4.500 4.116 3.599 4.218 . 0 0 "[ . 1]" 1
226 1 97 VAL MG1 1 109 VAL MG1 . . 4.500 2.458 1.887 3.914 . 0 0 "[ . 1]" 1
227 1 97 VAL HA 1 109 VAL MG2 . . 4.500 3.991 3.713 4.288 . 0 0 "[ . 1]" 1
228 1 97 VAL HB 1 109 VAL MG2 . . 4.500 4.220 4.021 4.522 0.022 2 0 "[ . 1]" 1
229 1 97 VAL HA 1 124 ILE MG . . 5.000 5.155 5.045 5.273 0.273 7 0 "[ . 1]" 1
230 1 97 VAL MG2 1 113 VAL HA . . 4.500 4.519 4.358 4.613 0.113 5 0 "[ . 1]" 1
231 1 98 THR H 1 98 THR HB . . 3.000 2.502 2.439 2.598 . 0 0 "[ . 1]" 1
232 1 98 THR H 1 99 SER H . . 3.500 2.538 2.472 2.645 . 0 0 "[ . 1]" 1
233 1 98 THR HA 1 99 SER H . . 3.500 3.528 3.490 3.550 0.050 10 0 "[ . 1]" 1
234 1 98 THR HA 1 100 PHE H . . 5.500 4.562 4.448 4.706 . 0 0 "[ . 1]" 1
235 1 98 THR MG 1 99 SER H . . 4.700 3.478 3.326 3.673 . 0 0 "[ . 1]" 1
236 1 98 THR HA 1 109 VAL HB . . 5.000 5.003 4.914 5.041 0.041 8 0 "[ . 1]" 1
237 1 99 SER H 1 100 PHE H . . 2.900 2.585 2.549 2.650 . 0 0 "[ . 1]" 1
238 1 99 SER HA 1 100 PHE H . . 3.500 3.537 3.518 3.559 0.059 5 0 "[ . 1]" 1
239 1 99 SER HA 1 102 LYS HB2 . . 4.500 2.199 2.011 2.380 . 0 0 "[ . 1]" 1
240 1 99 SER HA 1 102 LYS H . . 4.000 3.437 3.368 3.496 . 0 0 "[ . 1]" 1
241 1 100 PHE H 1 100 PHE HA . . 2.800 2.824 2.809 2.841 0.041 4 0 "[ . 1]" 1
242 1 100 PHE H 1 100 PHE HB2 . . 3.000 2.398 2.236 2.732 . 0 0 "[ . 1]" 1
243 1 100 PHE H 1 100 PHE HB3 . . 3.500 3.319 2.359 3.595 0.095 3 0 "[ . 1]" 1
244 1 100 PHE H 1 101 PHE H . . 2.800 2.668 2.604 2.749 . 0 0 "[ . 1]" 1
245 1 100 PHE HA 1 101 PHE H . . 3.500 3.545 3.527 3.557 0.057 2 0 "[ . 1]" 1
246 1 100 PHE HB2 1 101 PHE H . . 4.000 2.889 2.608 3.935 . 0 0 "[ . 1]" 1
247 1 100 PHE HB3 1 101 PHE H . . 3.800 3.224 2.576 3.707 . 0 0 "[ . 1]" 1
248 1 101 PHE H 1 101 PHE HA . . 2.800 2.867 2.865 2.869 0.069 6 0 "[ . 1]" 1
249 1 101 PHE H 1 101 PHE HB2 . . 3.200 2.205 2.103 2.307 . 0 0 "[ . 1]" 1
250 1 101 PHE H 1 101 PHE HB3 . . 3.500 3.081 2.846 3.489 . 0 0 "[ . 1]" 1
251 1 101 PHE H 1 102 LYS H . . 2.500 2.436 2.428 2.443 . 0 0 "[ . 1]" 1
252 1 101 PHE HA 1 102 LYS H . . 3.500 3.456 3.445 3.469 . 0 0 "[ . 1]" 1
253 1 102 LYS H 1 102 LYS HA . . 2.800 2.762 2.757 2.772 . 0 0 "[ . 1]" 1
254 1 102 LYS H 1 102 LYS HB2 . . 3.000 2.100 2.084 2.122 . 0 0 "[ . 1]" 1
255 1 102 LYS H 1 102 LYS HG2 . . 3.500 3.421 3.182 3.497 . 0 0 "[ . 1]" 1
256 1 102 LYS H 1 103 LYS H . . 3.000 2.751 2.730 2.763 . 0 0 "[ . 1]" 1
257 1 102 LYS HB2 1 103 LYS H . . 3.500 3.251 3.186 3.316 . 0 0 "[ . 1]" 1
258 1 103 LYS H 1 103 LYS HA . . 2.800 2.779 2.774 2.785 . 0 0 "[ . 1]" 1
259 1 103 LYS H 1 103 LYS HB2 . . 3.000 2.342 2.170 2.392 . 0 0 "[ . 1]" 1
260 1 103 LYS H 1 103 LYS HB3 . . 3.600 3.448 2.942 3.576 . 0 0 "[ . 1]" 1
261 1 103 LYS H 1 103 LYS HG2 . . 4.700 2.812 2.377 4.507 . 0 0 "[ . 1]" 1
262 1 103 LYS H 1 104 HIS H . . 2.800 2.706 2.699 2.716 . 0 0 "[ . 1]" 1
263 1 103 LYS HB2 1 104 HIS H . . 3.700 3.179 3.031 3.734 0.034 1 0 "[ . 1]" 1
264 1 103 LYS HB3 1 104 HIS H . . 3.800 3.651 2.926 3.830 0.030 6 0 "[ . 1]" 1
265 1 103 LYS HG2 1 104 HIS H . . 4.600 4.618 4.607 4.630 0.030 1 0 "[ . 1]" 1
266 1 104 HIS H 1 104 HIS HA . . 3.000 2.916 2.894 2.928 . 0 0 "[ . 1]" 1
267 1 104 HIS H 1 105 GLY H . . 3.000 2.226 2.138 2.381 . 0 0 "[ . 1]" 1
268 1 104 HIS H 1 106 ILE H . . 4.000 3.707 3.588 3.871 . 0 0 "[ . 1]" 1
269 1 104 HIS HA 1 106 ILE H . . 4.300 4.362 4.345 4.377 0.077 9 0 "[ . 1]" 1
270 1 104 HIS HB2 1 105 GLY H . . 3.800 3.731 3.633 3.806 0.006 2 0 "[ . 1]" 1
271 1 104 HIS HB3 1 105 GLY H . . 3.500 3.282 3.131 3.508 0.008 2 0 "[ . 1]" 1
272 1 105 GLY H 1 105 GLY HA2 . . 2.800 2.358 2.327 2.374 . 0 0 "[ . 1]" 1
273 1 105 GLY H 1 106 ILE H . . 2.700 2.499 2.463 2.560 . 0 0 "[ . 1]" 1
274 1 106 ILE H 1 106 ILE HA . . 2.900 2.903 2.878 2.924 0.024 6 0 "[ . 1]" 1
275 1 106 ILE H 1 106 ILE HB . . 3.000 2.533 2.466 2.823 . 0 0 "[ . 1]" 1
276 1 106 ILE H 1 106 ILE MG . . 3.900 3.596 1.923 3.813 . 0 0 "[ . 1]" 1
277 1 106 ILE H 1 107 GLU H . . 4.500 4.502 4.429 4.537 0.037 5 0 "[ . 1]" 1
278 1 106 ILE HA 1 107 GLU H . . 3.000 2.156 2.142 2.166 . 0 0 "[ . 1]" 1
279 1 106 ILE HA 1 108 LYS H . . 4.000 3.528 3.427 3.596 . 0 0 "[ . 1]" 1
280 1 106 ILE HB 1 109 VAL H . . 5.200 4.327 4.005 5.237 0.037 2 0 "[ . 1]" 1
281 1 107 GLU H 1 107 GLU HA . . 3.000 2.930 2.913 2.941 . 0 0 "[ . 1]" 1
282 1 107 GLU H 1 107 GLU HB2 . . 3.200 2.482 2.189 2.976 . 0 0 "[ . 1]" 1
283 1 107 GLU H 1 107 GLU HG2 . . 4.200 3.292 2.504 4.255 0.055 1 0 "[ . 1]" 1
284 1 107 GLU H 1 108 LYS H . . 2.800 2.178 2.081 2.382 . 0 0 "[ . 1]" 1
285 1 107 GLU H 1 109 VAL H . . 4.500 4.263 4.152 4.503 0.003 6 0 "[ . 1]" 1
286 1 107 GLU HA 1 108 LYS H . . 3.400 3.343 3.266 3.404 0.004 1 0 "[ . 1]" 1
287 1 107 GLU HA 1 110 ALA H . . 4.200 3.867 3.795 3.928 . 0 0 "[ . 1]" 1
288 1 108 LYS H 1 108 LYS HA . . 2.800 2.776 2.774 2.779 . 0 0 "[ . 1]" 1
289 1 108 LYS H 1 108 LYS HB2 . . 3.000 2.544 2.325 2.590 . 0 0 "[ . 1]" 1
290 1 108 LYS H 1 108 LYS HG2 . . 4.500 3.768 1.994 4.527 0.027 6 0 "[ . 1]" 1
291 1 108 LYS H 1 109 VAL H . . 2.800 2.711 2.703 2.718 . 0 0 "[ . 1]" 1
292 1 108 LYS HA 1 109 VAL H . . 3.400 3.459 3.454 3.466 0.066 3 0 "[ . 1]" 1
293 1 108 LYS HA 1 110 ALA H . . 3.700 3.678 3.643 3.720 0.020 8 0 "[ . 1]" 1
294 1 108 LYS HA 1 111 GLU H . . 3.500 3.242 3.204 3.308 . 0 0 "[ . 1]" 1
295 1 108 LYS HA 1 111 GLU HB2 . . 3.700 3.707 3.586 3.760 0.060 8 0 "[ . 1]" 1
296 1 108 LYS HB2 1 109 VAL H . . 4.200 3.771 2.956 4.145 . 0 0 "[ . 1]" 1
297 1 108 LYS HG2 1 109 VAL H . . 4.400 4.304 4.209 4.387 . 0 0 "[ . 1]" 1
298 1 109 VAL H 1 109 VAL HA . . 2.800 2.757 2.753 2.762 . 0 0 "[ . 1]" 1
299 1 109 VAL H 1 109 VAL HB . . 3.000 2.457 2.400 2.568 . 0 0 "[ . 1]" 1
300 1 109 VAL H 1 109 VAL MG1 . . 3.500 2.250 2.031 2.320 . 0 0 "[ . 1]" 1
301 1 109 VAL H 1 109 VAL MG2 . . 3.800 3.748 3.736 3.767 . 0 0 "[ . 1]" 1
302 1 109 VAL H 1 110 ALA H . . 2.800 2.772 2.760 2.786 . 0 0 "[ . 1]" 1
303 1 109 VAL HA 1 110 ALA H . . 3.500 3.487 3.484 3.497 . 0 0 "[ . 1]" 1
304 1 109 VAL HA 1 112 GLN H . . 3.500 3.375 3.296 3.446 . 0 0 "[ . 1]" 1
305 1 109 VAL HA 1 112 GLN HB2 . . 3.500 2.639 2.401 3.768 0.268 8 0 "[ . 1]" 1
306 1 109 VAL MG1 1 110 ALA H . . 5.000 2.191 1.949 2.271 . 0 0 "[ . 1]" 1
307 1 109 VAL MG2 1 110 ALA H . . 5.000 3.785 3.647 3.858 . 0 0 "[ . 1]" 1
308 1 110 ALA H 1 110 ALA HA . . 2.800 2.826 2.807 2.837 0.037 2 0 "[ . 1]" 1
309 1 110 ALA H 1 110 ALA MB . . 3.000 2.042 2.031 2.053 . 0 0 "[ . 1]" 1
310 1 110 ALA H 1 111 GLU H . . 2.600 2.672 2.634 2.746 0.146 8 0 "[ . 1]" 1
311 1 110 ALA HA 1 111 GLU H . . 3.500 3.551 3.540 3.557 0.057 8 0 "[ . 1]" 1
312 1 110 ALA HA 1 113 VAL H . . 3.700 3.740 3.709 3.782 0.082 10 0 "[ . 1]" 1
313 1 110 ALA HA 1 113 VAL HB . . 4.100 4.048 3.968 4.203 0.103 8 0 "[ . 1]" 1
314 1 110 ALA HA 1 114 MET H . . 4.200 4.159 4.114 4.232 0.032 8 0 "[ . 1]" 1
315 1 110 ALA MB 1 111 GLU H . . 2.800 2.589 2.541 2.668 . 0 0 "[ . 1]" 1
316 1 110 ALA MB 1 113 VAL H . . 4.700 4.794 4.782 4.824 0.124 10 0 "[ . 1]" 1
317 1 111 GLU H 1 111 GLU HA . . 2.800 2.854 2.852 2.856 0.056 2 0 "[ . 1]" 1
318 1 111 GLU H 1 111 GLU HB2 . . 2.600 2.375 2.329 2.397 . 0 0 "[ . 1]" 1
319 1 111 GLU H 1 111 GLU HB3 . . 2.700 2.722 2.695 2.775 0.075 8 0 "[ . 1]" 1
320 1 111 GLU H 1 112 GLN H . . 2.500 2.501 2.490 2.551 0.051 10 0 "[ . 1]" 1
321 1 111 GLU HA 1 112 GLN H . . 3.500 3.499 3.483 3.537 0.037 10 0 "[ . 1]" 1
322 1 111 GLU HA 1 114 MET H . . 3.600 3.527 3.452 3.585 . 0 0 "[ . 1]" 1
323 1 111 GLU HA 1 114 MET HB2 . . 3.000 2.615 2.454 2.703 . 0 0 "[ . 1]" 1
324 1 112 GLN H 1 112 GLN HA . . 2.800 2.849 2.818 2.859 0.059 9 0 "[ . 1]" 1
325 1 112 GLN H 1 112 GLN HB2 . . 3.000 2.622 2.435 3.155 0.155 8 0 "[ . 1]" 1
326 1 112 GLN H 1 112 GLN HG2 . . 3.500 2.448 2.150 3.791 0.291 8 0 "[ . 1]" 1
327 1 112 GLN H 1 113 VAL H . . 2.800 2.581 2.552 2.675 . 0 0 "[ . 1]" 1
328 1 112 GLN HA 1 113 VAL H . . 3.500 3.546 3.544 3.547 0.047 4 0 "[ . 1]" 1
329 1 112 GLN HA 1 115 LYS HB2 . . 3.500 2.880 2.772 3.302 . 0 0 "[ . 1]" 1
330 1 112 GLN HA 1 115 LYS H . . 3.500 3.499 3.467 3.590 0.090 10 0 "[ . 1]" 1
331 1 112 GLN HG2 1 113 VAL H . . 4.500 4.108 2.548 4.347 . 0 0 "[ . 1]" 1
332 1 113 VAL H 1 113 VAL HA . . 2.800 2.838 2.830 2.847 0.047 8 0 "[ . 1]" 1
333 1 113 VAL H 1 113 VAL HB . . 3.200 2.469 2.432 2.510 . 0 0 "[ . 1]" 1
334 1 113 VAL H 1 113 VAL MG1 . . 3.700 2.205 2.154 2.261 . 0 0 "[ . 1]" 1
335 1 113 VAL H 1 114 MET H . . 2.600 2.553 2.520 2.578 . 0 0 "[ . 1]" 1
336 1 113 VAL HA 1 114 MET H . . 3.500 3.495 3.490 3.498 . 0 0 "[ . 1]" 1
337 1 113 VAL HA 1 116 ALA H . . 3.500 3.458 3.326 3.523 0.023 9 0 "[ . 1]" 1
338 1 113 VAL HA 1 116 ALA MB . . 3.000 2.533 2.263 2.643 . 0 0 "[ . 1]" 1
339 1 113 VAL MG1 1 114 MET H . . 4.500 2.222 2.214 2.247 . 0 0 "[ . 1]" 1
340 1 113 VAL MG2 1 114 MET H . . 4.500 3.881 3.838 3.932 . 0 0 "[ . 1]" 1
341 1 114 MET H 1 114 MET HA . . 2.800 2.871 2.844 2.879 0.079 5 0 "[ . 1]" 1
342 1 114 MET H 1 114 MET HB2 . . 3.000 2.144 2.102 2.175 . 0 0 "[ . 1]" 1
343 1 114 MET H 1 114 MET HB3 . . 3.400 3.435 3.388 3.475 0.075 2 0 "[ . 1]" 1
344 1 114 MET H 1 114 MET HG2 . . 3.500 3.368 3.283 3.448 . 0 0 "[ . 1]" 1
345 1 114 MET H 1 115 LYS H . . 2.800 2.451 2.413 2.584 . 0 0 "[ . 1]" 1
346 1 114 MET HA 1 115 LYS H . . 3.500 3.518 3.506 3.540 0.040 10 0 "[ . 1]" 1
347 1 114 MET HA 1 117 ASP H . . 3.700 3.635 3.498 3.729 0.029 9 0 "[ . 1]" 1
348 1 114 MET HA 1 117 ASP HB2 . . 3.500 2.906 2.700 3.113 . 0 0 "[ . 1]" 1
349 1 114 MET HG2 1 115 LYS H . . 5.000 4.874 4.838 4.925 . 0 0 "[ . 1]" 1
350 1 115 LYS H 1 115 LYS HA . . 2.900 2.888 2.876 2.896 . 0 0 "[ . 1]" 1
351 1 115 LYS H 1 115 LYS HB2 . . 3.000 2.383 2.345 2.552 . 0 0 "[ . 1]" 1
352 1 115 LYS H 1 115 LYS HG2 . . 3.200 2.682 2.567 3.394 0.194 10 0 "[ . 1]" 1
353 1 115 LYS H 1 115 LYS HD2 . . 4.000 4.014 3.992 4.088 0.088 10 0 "[ . 1]" 1
354 1 115 LYS H 1 116 ALA H . . 2.700 2.356 2.320 2.406 . 0 0 "[ . 1]" 1
355 1 115 LYS HA 1 116 ALA H . . 3.400 3.436 3.430 3.450 0.050 8 0 "[ . 1]" 1
356 1 115 LYS HB2 1 116 ALA H . . 3.200 3.093 3.049 3.116 . 0 0 "[ . 1]" 1
357 1 115 LYS HG2 1 116 ALA H . . 5.000 4.622 4.551 5.041 0.041 10 0 "[ . 1]" 1
358 1 116 ALA H 1 116 ALA HA . . 2.900 2.903 2.889 2.924 0.024 9 0 "[ . 1]" 1
359 1 116 ALA H 1 116 ALA MB . . 3.000 2.281 2.222 2.316 . 0 0 "[ . 1]" 1
360 1 116 ALA H 1 117 ASP H . . 2.800 2.336 2.257 2.409 . 0 0 "[ . 1]" 1
361 1 116 ALA HA 1 117 ASP H . . 3.400 3.382 3.210 3.422 0.022 10 0 "[ . 1]" 1
362 1 116 ALA MB 1 117 ASP H . . 4.000 3.061 2.977 3.371 . 0 0 "[ . 1]" 1
363 1 117 ASP H 1 117 ASP HA . . 2.900 2.895 2.852 2.921 0.021 4 0 "[ . 1]" 1
364 1 117 ASP H 1 117 ASP HB2 . . 3.000 2.238 2.154 2.340 . 0 0 "[ . 1]" 1
365 1 117 ASP H 1 118 ALA H . . 3.900 3.959 3.928 4.014 0.114 2 0 "[ . 1]" 1
366 1 117 ASP HA 1 118 ALA H . . 3.600 2.313 2.304 2.324 . 0 0 "[ . 1]" 1
367 1 117 ASP HA 1 119 ASN H . . 3.400 3.196 3.160 3.344 . 0 0 "[ . 1]" 1
368 1 118 ALA H 1 118 ALA HA . . 2.800 2.861 2.839 2.866 0.066 7 0 "[ . 1]" 1
369 1 118 ALA H 1 118 ALA MB . . 3.000 2.133 2.056 2.254 . 0 0 "[ . 1]" 1
370 1 118 ALA H 1 119 ASN H . . 3.000 2.479 2.453 2.551 . 0 0 "[ . 1]" 1
371 1 118 ALA HA 1 119 ASN H . . 3.400 3.422 3.405 3.483 0.083 5 0 "[ . 1]" 1
372 1 118 ALA HA 1 120 GLY H . . 4.000 3.653 3.504 3.799 . 0 0 "[ . 1]" 1
373 1 118 ALA MB 1 119 ASN H . . 4.000 3.028 2.877 3.093 . 0 0 "[ . 1]" 1
374 1 119 ASN H 1 119 ASN HA . . 3.000 2.910 2.891 2.931 . 0 0 "[ . 1]" 1
375 1 119 ASN H 1 119 ASN HB2 . . 3.500 3.565 3.558 3.576 0.076 7 0 "[ . 1]" 1
376 1 119 ASN H 1 120 GLY H . . 3.500 2.364 2.232 2.474 . 0 0 "[ . 1]" 1
377 1 119 ASN HA 1 120 GLY H . . 3.800 3.286 3.283 3.289 . 0 0 "[ . 1]" 1
378 1 119 ASN HB2 1 120 GLY H . . 4.000 4.104 4.073 4.127 0.127 6 0 "[ . 1]" 1
379 1 120 GLY H 1 120 GLY HA2 . . 2.800 2.302 2.300 2.304 . 0 0 "[ . 1]" 1
380 1 120 GLY H 1 121 ASP H . . 3.000 2.844 2.823 2.866 . 0 0 "[ . 1]" 1
381 1 120 GLY H 1 122 GLY H . . 4.400 4.421 4.401 4.445 0.045 2 0 "[ . 1]" 1
382 1 120 GLY HA2 1 121 ASP H . . 3.400 2.961 2.948 2.976 . 0 0 "[ . 1]" 1
383 1 120 GLY HA3 1 122 GLY H . . 4.400 4.391 4.348 4.426 0.026 4 0 "[ . 1]" 1
384 1 121 ASP H 1 121 ASP HA . . 2.800 2.845 2.831 2.865 0.065 10 0 "[ . 1]" 1
385 1 121 ASP H 1 121 ASP HB2 . . 3.500 3.568 3.564 3.578 0.078 10 0 "[ . 1]" 1
386 1 121 ASP H 1 122 GLY H . . 2.800 2.522 2.461 2.565 . 0 0 "[ . 1]" 1
387 1 121 ASP HA 1 122 GLY H . . 3.400 3.434 3.419 3.450 0.050 4 0 "[ . 1]" 1
388 1 121 ASP HB2 1 122 GLY H . . 4.000 3.894 3.845 3.952 . 0 0 "[ . 1]" 1
389 1 122 GLY H 1 122 GLY HA2 . . 2.800 2.319 2.310 2.340 . 0 0 "[ . 1]" 1
390 1 122 GLY H 1 123 TYR H . . 3.400 2.577 2.483 2.619 . 0 0 "[ . 1]" 1
391 1 122 GLY HA2 1 123 TYR H . . 3.400 3.268 3.241 3.296 . 0 0 "[ . 1]" 1
392 1 123 TYR H 1 123 TYR HA . . 3.000 2.921 2.906 2.934 . 0 0 "[ . 1]" 1
393 1 123 TYR H 1 123 TYR HB2 . . 4.000 3.447 2.921 3.895 . 0 0 "[ . 1]" 1
394 1 123 TYR HA 1 124 ILE H . . 2.600 2.356 2.317 2.380 . 0 0 "[ . 1]" 1
395 1 123 TYR HB2 1 124 ILE H . . 3.400 2.960 2.480 3.443 0.043 10 0 "[ . 1]" 1
396 1 124 ILE H 1 124 ILE HA . . 3.000 2.945 2.940 2.948 . 0 0 "[ . 1]" 1
397 1 124 ILE H 1 124 ILE HB . . 4.000 3.807 3.761 3.862 . 0 0 "[ . 1]" 1
398 1 124 ILE H 1 124 ILE MD . . 4.300 4.077 3.827 4.376 0.076 3 0 "[ . 1]" 1
399 1 124 ILE HA 1 125 THR H . . 2.800 2.148 2.140 2.162 . 0 0 "[ . 1]" 1
400 1 124 ILE HB 1 125 THR H . . 4.400 3.471 3.384 3.605 . 0 0 "[ . 1]" 1
401 1 124 ILE MG 1 125 THR H . . 4.500 4.327 4.222 4.402 . 0 0 "[ . 1]" 1
402 1 124 ILE MD 1 125 THR H . . 5.000 4.774 4.528 5.099 0.099 2 0 "[ . 1]" 1
403 1 125 THR H 1 125 THR HA . . 2.800 2.908 2.891 2.932 0.132 10 0 "[ . 1]" 1
404 1 125 THR H 1 125 THR HB . . 3.000 2.762 2.713 2.930 . 0 0 "[ . 1]" 1
405 1 125 THR HA 1 126 LEU H . . 3.000 2.624 2.616 2.636 . 0 0 "[ . 1]" 1
406 1 125 THR HB 1 126 LEU H . . 3.300 3.540 3.503 3.562 0.262 2 0 "[ . 1]" 1
407 1 126 LEU H 1 126 LEU HA . . 2.800 2.751 2.740 2.761 . 0 0 "[ . 1]" 1
408 1 126 LEU H 1 126 LEU HB2 . . 3.000 2.672 2.552 2.747 . 0 0 "[ . 1]" 1
409 1 126 LEU H 1 126 LEU HG . . 3.700 2.211 1.979 2.799 . 0 0 "[ . 1]" 1
410 1 126 LEU H 1 126 LEU MD1 . . 5.000 2.543 2.017 3.137 . 0 0 "[ . 1]" 1
411 1 126 LEU H 1 126 LEU MD2 . . 5.000 3.721 3.507 3.952 . 0 0 "[ . 1]" 1
412 1 126 LEU H 1 127 GLU H . . 3.000 2.853 2.762 2.918 . 0 0 "[ . 1]" 1
413 1 126 LEU HA 1 127 GLU H . . 3.400 3.537 3.493 3.558 0.158 9 0 "[ . 1]" 1
414 1 126 LEU HA 1 129 PHE HB2 . . 4.600 3.280 2.718 3.939 . 0 0 "[ . 1]" 1
415 1 126 LEU HA 1 129 PHE H . . 4.300 3.617 3.501 3.808 . 0 0 "[ . 1]" 1
416 1 126 LEU HB2 1 127 GLU H . . 3.500 2.551 2.381 2.821 . 0 0 "[ . 1]" 1
417 1 126 LEU HB3 1 127 GLU H . . 3.900 3.714 3.480 3.909 0.009 10 0 "[ . 1]" 1
418 1 126 LEU MD1 1 127 GLU H . . 5.000 3.626 3.258 4.082 . 0 0 "[ . 1]" 1
419 1 126 LEU MD2 1 127 GLU H . . 5.000 4.848 4.719 4.997 . 0 0 "[ . 1]" 1
420 1 127 GLU H 1 127 GLU HA . . 2.800 2.791 2.765 2.811 0.011 7 0 "[ . 1]" 1
421 1 127 GLU H 1 127 GLU HB2 . . 3.000 2.198 2.168 2.309 . 0 0 "[ . 1]" 1
422 1 127 GLU H 1 127 GLU HB3 . . 3.500 3.499 3.480 3.553 0.053 2 0 "[ . 1]" 1
423 1 127 GLU H 1 127 GLU HG2 . . 4.500 3.123 2.561 4.085 . 0 0 "[ . 1]" 1
424 1 127 GLU H 1 127 GLU HG3 . . 4.200 3.686 2.887 4.043 . 0 0 "[ . 1]" 1
425 1 127 GLU H 1 128 GLU H . . 2.800 2.856 2.783 2.904 0.104 5 0 "[ . 1]" 1
426 1 127 GLU HA 1 128 GLU H . . 3.400 3.567 3.564 3.568 0.168 3 0 "[ . 1]" 1
427 1 127 GLU HA 1 130 LEU H . . 3.400 3.577 3.523 3.613 0.213 3 0 "[ . 1]" 1
428 1 127 GLU HA 1 130 LEU HB2 . . 4.200 4.178 3.997 4.235 0.035 10 0 "[ . 1]" 1
429 1 127 GLU HG2 1 128 GLU H . . 5.000 4.721 4.510 4.913 . 0 0 "[ . 1]" 1
430 1 128 GLU H 1 128 GLU HA . . 2.800 2.780 2.771 2.787 . 0 0 "[ . 1]" 1
431 1 128 GLU H 1 128 GLU HB2 . . 3.500 2.710 2.407 2.770 . 0 0 "[ . 1]" 1
432 1 128 GLU H 1 128 GLU HB3 . . 3.500 3.478 2.646 3.577 0.077 6 0 "[ . 1]" 1
433 1 128 GLU H 1 129 PHE H . . 3.000 2.785 2.721 2.824 . 0 0 "[ . 1]" 1
434 1 128 GLU H 1 130 LEU H . . 4.200 4.223 4.186 4.267 0.067 6 0 "[ . 1]" 1
435 1 128 GLU HA 1 129 PHE H . . 3.600 3.544 3.523 3.554 . 0 0 "[ . 1]" 1
436 1 128 GLU HA 1 131 GLU H . . 3.800 3.294 3.255 3.392 . 0 0 "[ . 1]" 1
437 1 129 PHE H 1 129 PHE HA . . 2.800 2.785 2.770 2.809 0.009 4 0 "[ . 1]" 1
438 1 129 PHE H 1 129 PHE HB2 . . 3.000 2.383 2.089 2.658 . 0 0 "[ . 1]" 1
439 1 129 PHE H 1 129 PHE HB3 . . 3.700 2.714 2.407 3.137 . 0 0 "[ . 1]" 1
440 1 129 PHE H 1 130 LEU H . . 2.800 2.738 2.670 2.779 . 0 0 "[ . 1]" 1
441 1 129 PHE HA 1 130 LEU H . . 3.500 3.529 3.525 3.534 0.034 6 0 "[ . 1]" 1
442 1 129 PHE HA 1 132 PHE H . . 3.500 3.472 3.323 3.538 0.038 1 0 "[ . 1]" 1
443 1 129 PHE HA 1 132 PHE HB2 . . 3.300 3.395 3.361 3.483 0.183 7 0 "[ . 1]" 1
444 1 130 LEU H 1 130 LEU HB2 . . 3.000 2.853 2.831 2.866 . 0 0 "[ . 1]" 1
445 1 130 LEU H 1 130 LEU HB3 . . 3.600 2.234 2.216 2.243 . 0 0 "[ . 1]" 1
446 1 130 LEU H 1 130 LEU HG . . 4.200 4.230 4.215 4.245 0.045 6 0 "[ . 1]" 1
447 1 130 LEU H 1 131 GLU H . . 2.800 2.495 2.466 2.567 . 0 0 "[ . 1]" 1
448 1 130 LEU HA 1 133 SER HB2 . . 3.700 3.579 3.426 3.697 . 0 0 "[ . 1]" 1
449 1 130 LEU HA 1 133 SER H . . 4.700 5.395 5.354 5.425 0.725 7 10 [*-****+***] 1
450 1 130 LEU HB2 1 131 GLU H . . 4.300 4.263 4.233 4.285 . 0 0 "[ . 1]" 1
451 1 130 LEU HG 1 131 GLU H . . 4.200 3.758 3.627 3.830 . 0 0 "[ . 1]" 1
452 1 131 GLU H 1 131 GLU HA . . 2.900 2.892 2.888 2.896 . 0 0 "[ . 1]" 1
453 1 131 GLU H 1 131 GLU HB2 . . 3.000 2.377 2.332 2.433 . 0 0 "[ . 1]" 1
454 1 131 GLU H 1 131 GLU HB3 . . 3.100 2.805 2.751 2.852 . 0 0 "[ . 1]" 1
455 1 131 GLU H 1 131 GLU HG2 . . 4.800 4.415 4.276 4.699 . 0 0 "[ . 1]" 1
456 1 131 GLU H 1 132 PHE H . . 2.800 2.348 2.329 2.361 . 0 0 "[ . 1]" 1
457 1 131 GLU HA 1 132 PHE H . . 3.400 3.411 3.405 3.416 0.016 1 0 "[ . 1]" 1
458 1 131 GLU HA 1 134 LEU QB . . 5.500 6.137 6.121 6.155 0.655 2 10 [-+********] 1
459 1 131 GLU HB2 1 132 PHE H . . 4.300 3.919 3.874 3.969 . 0 0 "[ . 1]" 1
460 1 131 GLU HB3 1 132 PHE H . . 3.200 3.195 3.190 3.199 . 0 0 "[ . 1]" 1
461 1 132 PHE H 1 132 PHE HA . . 2.900 2.944 2.943 2.945 0.045 7 0 "[ . 1]" 1
462 1 132 PHE H 1 132 PHE HB2 . . 3.000 2.618 2.402 2.771 . 0 0 "[ . 1]" 1
463 1 132 PHE H 1 133 SER H . . 3.500 3.548 3.534 3.563 0.063 1 0 "[ . 1]" 1
464 1 132 PHE HA 1 133 SER H . . 2.900 2.438 2.434 2.443 . 0 0 "[ . 1]" 1
465 1 133 SER H 1 133 SER HA . . 2.800 2.880 2.878 2.881 0.081 8 0 "[ . 1]" 1
466 1 133 SER H 1 133 SER HB2 . . 3.000 2.909 2.870 2.984 . 0 0 "[ . 1]" 1
467 1 133 SER H 1 134 LEU H . . 3.500 3.500 3.492 3.510 0.010 3 0 "[ . 1]" 1
468 1 133 SER HA 1 134 LEU H . . 3.000 2.238 2.237 2.239 . 0 0 "[ . 1]" 1
469 1 134 LEU H 1 134 LEU HA . . 2.800 2.772 2.771 2.773 . 0 0 "[ . 1]" 1
470 1 134 LEU H 1 134 LEU QB . . 3.200 2.979 2.977 2.979 . 0 0 "[ . 1]" 1
471 1 134 LEU H 1 134 LEU HG . . 4.500 4.543 4.540 4.546 0.046 6 0 "[ . 1]" 1
472 1 134 LEU H 1 134 LEU MD1 . . 4.700 4.687 4.680 4.698 . 0 0 "[ . 1]" 1
473 1 134 LEU H 1 134 LEU MD2 . . 4.700 4.679 4.662 4.695 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 46
_Distance_constraint_stats_list.Viol_count 221
_Distance_constraint_stats_list.Viol_total 221.595
_Distance_constraint_stats_list.Viol_max 0.720
_Distance_constraint_stats_list.Viol_rms 0.1295
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0482
_Distance_constraint_stats_list.Viol_average_violations_only 0.1003
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 71 SER 12.660 0.720 8 10 [-******+**]
1 74 LYS 0.248 0.036 5 0 "[ . 1]"
1 75 ILE 12.704 0.720 8 10 [-******+**]
1 76 GLY 0.027 0.015 4 0 "[ . 1]"
1 77 LEU 0.176 0.044 4 0 "[ . 1]"
1 78 LYS 0.667 0.047 5 0 "[ . 1]"
1 79 VAL 0.044 0.023 9 0 "[ . 1]"
1 80 LEU 0.087 0.040 4 0 "[ . 1]"
1 81 PHE 0.176 0.044 4 0 "[ . 1]"
1 82 LYS 0.418 0.047 5 0 "[ . 1]"
1 83 LEU 0.000 0.000 . 0 "[ . 1]"
1 84 MET 0.060 0.040 4 0 "[ . 1]"
1 92 LEU 0.000 0.000 . 0 "[ . 1]"
1 94 LYS 1.400 0.151 5 0 "[ . 1]"
1 95 GLU 0.985 0.128 6 0 "[ . 1]"
1 96 GLU 0.121 0.079 3 0 "[ . 1]"
1 97 VAL 0.665 0.099 1 0 "[ . 1]"
1 98 THR 1.744 0.151 5 0 "[ . 1]"
1 99 SER 0.985 0.128 6 0 "[ . 1]"
1 100 PHE 0.121 0.079 3 0 "[ . 1]"
1 101 PHE 0.665 0.099 1 0 "[ . 1]"
1 102 LYS 0.345 0.074 6 0 "[ . 1]"
1 108 LYS 0.180 0.063 8 0 "[ . 1]"
1 109 VAL 0.000 0.000 . 0 "[ . 1]"
1 110 ALA 0.981 0.080 6 0 "[ . 1]"
1 111 GLU 0.715 0.102 10 0 "[ . 1]"
1 112 GLN 0.335 0.063 8 0 "[ . 1]"
1 113 VAL 0.000 0.000 . 0 "[ . 1]"
1 114 MET 0.981 0.080 6 0 "[ . 1]"
1 115 LYS 0.715 0.102 10 0 "[ . 1]"
1 116 ALA 0.155 0.026 8 0 "[ . 1]"
1 124 ILE 0.000 0.000 . 0 "[ . 1]"
1 126 LEU 0.498 0.075 7 0 "[ . 1]"
1 127 GLU 1.505 0.136 10 0 "[ . 1]"
1 128 GLU 0.977 0.104 3 0 "[ . 1]"
1 130 LEU 0.498 0.075 7 0 "[ . 1]"
1 131 GLU 1.505 0.136 10 0 "[ . 1]"
1 132 PHE 0.977 0.104 3 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 71 SER O 1 75 ILE N . . 3.800 4.486 4.470 4.520 0.720 8 10 [-******+**] 2
2 1 71 SER O 1 75 ILE H . . 3.200 3.780 3.770 3.801 0.601 8 10 [-******+**] 2
3 1 74 LYS O 1 78 LYS N . . 3.000 2.990 2.944 3.012 0.012 7 0 "[ . 1]" 2
4 1 74 LYS O 1 78 LYS H . . 2.000 2.015 1.965 2.036 0.036 5 0 "[ . 1]" 2
5 1 75 ILE O 1 79 VAL N . . 3.000 2.883 2.773 2.956 . 0 0 "[ . 1]" 2
6 1 75 ILE O 1 79 VAL H . . 2.000 1.951 1.830 2.023 0.023 9 0 "[ . 1]" 2
7 1 76 GLY O 1 80 LEU N . . 3.000 2.946 2.851 2.989 . 0 0 "[ . 1]" 2
8 1 76 GLY O 1 80 LEU H . . 2.000 1.974 1.891 2.015 0.015 4 0 "[ . 1]" 2
9 1 77 LEU O 1 81 PHE N . . 3.000 2.955 2.770 3.016 0.016 4 0 "[ . 1]" 2
10 1 77 LEU O 1 81 PHE H . . 2.000 1.993 1.869 2.044 0.044 4 0 "[ . 1]" 2
11 1 78 LYS O 1 82 LYS N . . 3.000 3.002 2.929 3.024 0.024 5 0 "[ . 1]" 2
12 1 78 LYS O 1 82 LYS H . . 2.000 2.027 1.966 2.047 0.047 5 0 "[ . 1]" 2
13 1 79 VAL O 1 83 LEU N . . 3.000 2.733 2.706 2.770 . 0 0 "[ . 1]" 2
14 1 79 VAL O 1 83 LEU H . . 2.000 1.781 1.764 1.801 . 0 0 "[ . 1]" 2
15 1 80 LEU O 1 84 MET N . . 3.000 2.807 2.732 2.905 . 0 0 "[ . 1]" 2
16 1 80 LEU O 1 84 MET H . . 2.000 1.913 1.805 2.040 0.040 4 0 "[ . 1]" 2
17 1 92 LEU N 1 124 ILE O . . 3.000 2.663 2.651 2.681 . 0 0 "[ . 1]" 2
18 1 92 LEU H 1 124 ILE O . . 2.000 1.736 1.704 1.776 . 0 0 "[ . 1]" 2
19 1 92 LEU O 1 124 ILE N . . 3.000 2.741 2.699 2.883 . 0 0 "[ . 1]" 2
20 1 92 LEU O 1 124 ILE H . . 2.000 1.830 1.779 1.993 . 0 0 "[ . 1]" 2
21 1 94 LYS O 1 98 THR N . . 3.000 3.100 3.072 3.151 0.151 5 0 "[ . 1]" 2
22 1 94 LYS O 1 98 THR H . . 2.200 2.240 2.204 2.273 0.073 9 0 "[ . 1]" 2
23 1 95 GLU O 1 99 SER N . . 3.200 3.153 2.950 3.263 0.063 9 0 "[ . 1]" 2
24 1 95 GLU O 1 99 SER H . . 2.200 2.260 2.022 2.328 0.128 6 0 "[ . 1]" 2
25 1 96 GLU O 1 100 PHE N . . 3.000 2.814 2.716 3.043 0.043 3 0 "[ . 1]" 2
26 1 96 GLU O 1 100 PHE H . . 2.000 1.858 1.770 2.079 0.079 3 0 "[ . 1]" 2
27 1 97 VAL O 1 101 PHE N . . 3.000 3.066 2.991 3.099 0.099 1 0 "[ . 1]" 2
28 1 97 VAL O 1 101 PHE H . . 2.200 2.149 2.079 2.197 . 0 0 "[ . 1]" 2
29 1 98 THR O 1 102 LYS N . . 3.000 2.740 2.724 2.781 . 0 0 "[ . 1]" 2
30 1 98 THR O 1 102 LYS H . . 2.000 2.034 2.011 2.074 0.074 6 0 "[ . 1]" 2
31 1 108 LYS O 1 112 GLN N . . 3.000 2.924 2.816 2.975 . 0 0 "[ . 1]" 2
32 1 108 LYS O 1 112 GLN H . . 2.000 1.993 1.872 2.063 0.063 8 0 "[ . 1]" 2
33 1 109 VAL O 1 113 VAL N . . 3.000 2.804 2.745 2.882 . 0 0 "[ . 1]" 2
34 1 109 VAL O 1 113 VAL H . . 2.000 1.872 1.810 1.954 . 0 0 "[ . 1]" 2
35 1 110 ALA O 1 114 MET N . . 3.000 3.061 3.046 3.080 0.080 6 0 "[ . 1]" 2
36 1 110 ALA O 1 114 MET H . . 2.200 2.237 2.217 2.276 0.076 10 0 "[ . 1]" 2
37 1 111 GLU O 1 115 LYS N . . 3.000 2.924 2.863 3.027 0.027 10 0 "[ . 1]" 2
38 1 111 GLU O 1 115 LYS H . . 2.000 2.069 2.036 2.102 0.102 10 0 "[ . 1]" 2
39 1 112 GLN O 1 116 ALA N . . 3.000 2.748 2.737 2.777 . 0 0 "[ . 1]" 2
40 1 112 GLN O 1 116 ALA H . . 2.000 2.015 2.003 2.026 0.026 8 0 "[ . 1]" 2
41 1 126 LEU O 1 130 LEU N . . 3.000 3.012 2.960 3.067 0.067 7 0 "[ . 1]" 2
42 1 126 LEU O 1 130 LEU H . . 2.100 2.129 2.078 2.175 0.075 7 0 "[ . 1]" 2
43 1 127 GLU O 1 131 GLU N . . 3.000 3.034 2.983 3.077 0.077 6 0 "[ . 1]" 2
44 1 127 GLU O 1 131 GLU H . . 2.200 2.315 2.288 2.336 0.136 10 0 "[ . 1]" 2
45 1 128 GLU O 1 132 PHE N . . 3.000 3.031 2.966 3.083 0.083 1 0 "[ . 1]" 2
46 1 128 GLU O 1 132 PHE H . . 2.300 2.360 2.308 2.404 0.104 3 0 "[ . 1]" 2
stop_
save_
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