NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651559 |
6yel   |
50114 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6yel
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 143
_Distance_constraint_stats_list.Viol_count 1554
_Distance_constraint_stats_list.Viol_total 14211.920
_Distance_constraint_stats_list.Viol_max 10.004
_Distance_constraint_stats_list.Viol_rms 1.1876
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2485
_Distance_constraint_stats_list.Viol_average_violations_only 0.4573
_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 PRO 0.137 0.033 4 0 "[ . 1 . 2]"
1 4 GLU 75.693 9.212 9 16 "[******* +1****.*-**2]"
1 6 ASN 0.179 0.036 9 0 "[ . 1 . 2]"
1 7 ARG 75.691 9.212 9 16 "[******* +1****.*-**2]"
1 8 TYR 0.231 0.043 9 0 "[ . 1 . 2]"
1 9 SER 0.218 0.036 9 0 "[ . 1 . 2]"
1 10 LYS 0.276 0.030 1 0 "[ . 1 . 2]"
1 11 GLU 0.113 0.025 6 0 "[ . 1 . 2]"
1 12 HIS 0.099 0.042 9 0 "[ . 1 . 2]"
1 13 MET 0.236 0.025 1 0 "[ . 1 . 2]"
1 14 LYS 0.512 0.032 9 0 "[ . 1 . 2]"
1 15 LYS 0.686 0.039 13 0 "[ . 1 . 2]"
1 16 MET 0.104 0.014 6 0 "[ . 1 . 2]"
1 17 MET 0.201 0.025 1 0 "[ . 1 . 2]"
1 18 LYS 0.165 0.032 9 0 "[ . 1 . 2]"
1 19 ASP 0.771 0.093 16 0 "[ . 1 . 2]"
1 20 LEU 3.460 0.332 13 0 "[ . 1 . 2]"
1 21 GLU 93.132 9.612 18 18 "[******* **-*****+**]"
1 22 GLY 0.108 0.018 14 0 "[ . 1 . 2]"
1 23 LEU 0.833 0.059 16 0 "[ . 1 . 2]"
1 24 HIS 0.090 0.014 9 0 "[ . 1 . 2]"
1 25 ARG 93.128 9.612 18 18 "[******* **-*****+**]"
1 26 ALA 0.464 0.029 4 0 "[ . 1 . 2]"
1 27 GLU 1.902 0.146 1 0 "[ . 1 . 2]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 SER 0.281 0.029 4 0 "[ . 1 . 2]"
1 30 LEU 2.507 0.145 6 0 "[ . 1 . 2]"
1 31 HIS 2.415 0.146 1 0 "[ . 1 . 2]"
1 32 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 1.739 0.284 9 0 "[ . 1 . 2]"
1 34 GLN 2.410 0.117 1 0 "[ . 1 . 2]"
1 35 GLU 0.345 0.047 6 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LEU 0.965 0.081 1 0 "[ . 1 . 2]"
1 38 HIS 0.558 0.077 6 0 "[ . 1 . 2]"
1 39 LYS 0.118 0.022 13 0 "[ . 1 . 2]"
1 40 ALA 0.547 0.056 9 0 "[ . 1 . 2]"
1 41 GLN 2.163 0.105 9 0 "[ . 1 . 2]"
1 42 GLU 0.010 0.007 5 0 "[ . 1 . 2]"
1 43 GLU 0.054 0.012 11 0 "[ . 1 . 2]"
1 44 HIS 1.074 0.105 9 0 "[ . 1 . 2]"
1 45 ARG 0.637 0.079 6 0 "[ . 1 . 2]"
1 46 THR 0.214 0.032 1 0 "[ . 1 . 2]"
1 48 GLU 0.642 0.038 9 0 "[ . 1 . 2]"
1 49 VAL 0.066 0.016 5 0 "[ . 1 . 2]"
1 51 LYS 0.005 0.003 18 0 "[ . 1 . 2]"
1 52 VAL 0.578 0.071 14 0 "[ . 1 . 2]"
1 53 HIS 0.114 0.039 13 0 "[ . 1 . 2]"
1 54 LEU 0.361 0.071 1 0 "[ . 1 . 2]"
1 55 GLU 123.482 9.353 4 20 [***+***-************]
1 56 LYS 0.157 0.037 1 0 "[ . 1 . 2]"
1 57 LYS 1.325 0.061 3 0 "[ . 1 . 2]"
1 58 LEU 0.804 0.071 1 0 "[ . 1 . 2]"
1 59 ARG 123.539 9.353 4 20 [***+***-************]
1 60 ASP 0.201 0.037 1 0 "[ . 1 . 2]"
1 61 GLU 1.373 0.067 9 0 "[ . 1 . 2]"
1 62 ILE 3.496 0.284 9 0 "[ . 1 . 2]"
1 63 ASN 0.059 0.014 12 0 "[ . 1 . 2]"
1 64 LEU 0.338 0.047 16 0 "[ . 1 . 2]"
1 65 ALA 1.320 0.067 9 0 "[ . 1 . 2]"
1 66 LYS 0.006 0.004 2 0 "[ . 1 . 2]"
1 67 GLN 0.036 0.029 16 0 "[ . 1 . 2]"
1 68 GLU 1.089 0.085 9 0 "[ . 1 . 2]"
1 69 ALA 0.932 0.049 13 0 "[ . 1 . 2]"
1 70 GLN 0.390 0.037 13 0 "[ . 1 . 2]"
1 71 ARG 41.253 7.018 7 14 "[** ***+**1- *** * *]"
1 72 LEU 4.134 0.332 13 0 "[ . 1 . 2]"
1 73 LYS 0.722 0.057 1 0 "[ . 1 . 2]"
1 74 GLU 0.475 0.037 13 0 "[ . 1 . 2]"
1 75 LEU 0.229 0.046 9 0 "[ . 1 . 2]"
1 76 ARG 0.295 0.093 16 0 "[ . 1 . 2]"
1 77 GLU 0.409 0.057 1 0 "[ . 1 . 2]"
1 78 GLY 0.229 0.046 9 0 "[ . 1 . 2]"
1 80 GLU 0.015 0.005 3 0 "[ . 1 . 2]"
1 81 ASN 0.451 0.058 1 0 "[ . 1 . 2]"
1 82 GLU 0.077 0.018 13 0 "[ . 1 . 2]"
1 83 ARG 0.708 0.058 1 0 "[ . 1 . 2]"
1 86 GLN 0.293 0.057 6 0 "[ . 1 . 2]"
1 88 TYR 0.087 0.033 6 0 "[ . 1 . 2]"
1 89 ALA 0.606 0.063 1 0 "[ . 1 . 2]"
1 90 GLU 0.409 0.030 13 0 "[ . 1 . 2]"
1 91 GLU 0.243 0.036 6 0 "[ . 1 . 2]"
1 92 GLU 41.799 7.018 7 14 "[** ***+**1- *** * *]"
1 93 LEU 0.181 0.049 13 0 "[ . 1 . 2]"
1 94 GLU 103.925 9.224 18 19 "[****** ********-*+**]"
1 95 GLN 0.243 0.036 6 0 "[ . 1 . 2]"
1 96 VAL 0.528 0.060 1 0 "[ . 1 . 2]"
1 97 ARG 347.185 10.004 13 20 [************+**-****]
1 98 GLU 243.541 10.004 13 20 [************+***-***]
1 99 ALA 0.822 0.058 9 0 "[ . 1 . 2]"
1 100 LEU 0.647 0.060 1 0 "[ . 1 . 2]"
1 101 ARG 0.008 0.004 8 0 "[ . 1 . 2]"
1 102 LYS 0.221 0.032 6 0 "[ . 1 . 2]"
1 103 ALA 0.757 0.055 9 0 "[ . 1 . 2]"
1 104 GLU 0.202 0.032 1 0 "[ . 1 . 2]"
1 105 LYS 0.086 0.033 16 0 "[ . 1 . 2]"
1 106 GLU 0.884 0.066 6 0 "[ . 1 . 2]"
1 107 LEU 0.733 0.055 9 0 "[ . 1 . 2]"
1 108 GLU 0.904 0.043 13 0 "[ . 1 . 2]"
1 109 SER 0.533 0.066 6 0 "[ . 1 . 2]"
1 110 HIS 1.202 0.061 3 0 "[ . 1 . 2]"
1 111 SER 0.815 0.046 6 0 "[ . 1 . 2]"
1 112 SER 0.443 0.041 16 0 "[ . 1 . 2]"
1 115 ALA 0.116 0.079 6 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 3 PRO O 1 7 ARG N 2.900 . 2.900 2.897 2.817 2.933 0.033 4 0 "[ . 1 . 2]" 1
2 1 4 GLU O 1 8 TYR N 2.920 . 2.920 2.898 2.790 2.963 0.043 9 0 "[ . 1 . 2]" 1
3 1 4 GLU OE1 1 7 ARG NH1 3.540 . 3.540 7.250 2.895 12.752 9.212 9 16 "[******* +1****.*-**2]" 1
4 1 6 ASN O 1 9 SER N 3.180 . 3.180 3.189 3.180 3.216 0.036 9 0 "[ . 1 . 2]" 1
5 1 6 ASN O 1 9 SER OG 3.330 . 3.330 2.818 2.644 3.239 . 0 0 "[ . 1 . 2]" 1
6 1 8 TYR O 1 12 HIS N 3.000 . 3.000 2.939 2.787 3.042 0.042 9 0 "[ . 1 . 2]" 1
7 1 9 SER O 1 13 MET N 2.900 . 2.900 2.880 2.783 2.907 0.007 3 0 "[ . 1 . 2]" 1
8 1 10 LYS NZ 1 80 GLU OE1 2.850 . 2.850 2.822 2.771 2.855 0.005 3 0 "[ . 1 . 2]" 1
9 1 10 LYS O 1 14 LYS N 3.090 . 3.090 3.103 3.092 3.120 0.030 1 0 "[ . 1 . 2]" 1
10 1 11 GLU O 1 15 LYS N 3.230 . 3.230 2.801 2.730 2.946 . 0 0 "[ . 1 . 2]" 1
11 1 11 GLU OE2 1 14 LYS NZ 2.820 . 2.820 2.816 2.777 2.845 0.025 6 0 "[ . 1 . 2]" 1
12 1 12 HIS O 1 16 MET N 2.930 . 2.930 2.854 2.755 2.933 0.003 10 0 "[ . 1 . 2]" 1
13 1 13 MET O 1 17 MET N 2.840 . 2.840 2.850 2.842 2.865 0.025 1 0 "[ . 1 . 2]" 1
14 1 14 LYS O 1 18 LYS N 3.080 . 3.080 3.048 2.863 3.112 0.032 9 0 "[ . 1 . 2]" 1
15 1 15 LYS NZ 1 19 ASP OD2 2.860 . 2.860 2.874 2.846 2.892 0.032 9 0 "[ . 1 . 2]" 1
16 1 15 LYS NZ 1 90 GLU OE2 2.880 . 2.880 2.872 2.785 2.902 0.022 3 0 "[ . 1 . 2]" 1
17 1 15 LYS O 1 19 ASP N 2.730 . 2.730 2.737 2.656 2.769 0.039 13 0 "[ . 1 . 2]" 1
18 1 16 MET O 1 20 LEU N 2.930 . 2.930 2.913 2.811 2.944 0.014 6 0 "[ . 1 . 2]" 1
19 1 17 MET O 1 21 GLU N 3.460 . 3.460 3.034 2.786 3.463 0.003 19 0 "[ . 1 . 2]" 1
20 1 18 LYS O 1 22 GLY N 3.110 . 3.110 3.024 2.847 3.121 0.011 1 0 "[ . 1 . 2]" 1
21 1 19 ASP QB 1 76 ARG QD 5.000 . 5.000 4.384 2.322 5.093 0.093 16 0 "[ . 1 . 2]" 1
22 1 19 ASP O 1 23 LEU N 2.880 . 2.880 2.847 2.744 2.900 0.020 16 0 "[ . 1 . 2]" 1
23 1 20 LEU QD 1 72 LEU H 6.000 . 6.000 6.167 6.060 6.332 0.332 13 0 "[ . 1 . 2]" 1
24 1 20 LEU O 1 24 HIS N 2.990 . 2.990 2.911 2.831 2.998 0.008 20 0 "[ . 1 . 2]" 1
25 1 21 GLU O 1 25 ARG N 2.880 . 2.880 2.876 2.796 2.918 0.038 1 0 "[ . 1 . 2]" 1
26 1 21 GLU OE2 1 25 ARG NE 3.140 . 3.140 7.776 2.864 12.752 9.612 18 18 "[******* **-*****+**]" 1
27 1 22 GLY O 1 26 ALA N 2.820 . 2.820 2.818 2.782 2.838 0.018 14 0 "[ . 1 . 2]" 1
28 1 23 LEU HA 1 72 LEU HA 5.500 . 5.500 5.511 5.502 5.527 0.027 20 0 "[ . 1 . 2]" 1
29 1 23 LEU QD 1 69 ALA MB 5.000 . 5.000 2.224 2.029 3.099 . 0 0 "[ . 1 . 2]" 1
30 1 23 LEU QD 1 72 LEU HA 5.000 . 5.000 4.477 4.319 4.837 . 0 0 "[ . 1 . 2]" 1
31 1 23 LEU QD 1 72 LEU QB 5.000 . 5.000 2.694 2.265 2.955 . 0 0 "[ . 1 . 2]" 1
32 1 23 LEU QD 1 76 ARG QD 6.000 . 6.000 3.957 2.267 5.131 . 0 0 "[ . 1 . 2]" 1
33 1 23 LEU HG 1 72 LEU H 5.000 . 5.000 4.227 3.949 4.775 . 0 0 "[ . 1 . 2]" 1
34 1 23 LEU HG 1 72 LEU HA 5.000 . 5.000 5.008 5.001 5.024 0.024 9 0 "[ . 1 . 2]" 1
35 1 23 LEU O 1 27 GLU N 3.000 . 3.000 3.019 3.000 3.059 0.059 16 0 "[ . 1 . 2]" 1
36 1 24 HIS ND1 1 27 GLU OE2 2.820 . 2.820 2.804 2.742 2.834 0.014 9 0 "[ . 1 . 2]" 1
37 1 24 HIS O 1 28 GLN N 3.170 . 3.170 2.916 2.826 3.044 . 0 0 "[ . 1 . 2]" 1
38 1 25 ARG O 1 29 SER N 3.160 . 3.160 2.751 2.668 2.874 . 0 0 "[ . 1 . 2]" 1
39 1 26 ALA H 1 69 ALA MB 5.000 . 5.000 4.917 4.666 5.026 0.026 14 0 "[ . 1 . 2]" 1
40 1 26 ALA MB 1 69 ALA H 5.000 . 5.000 3.053 2.682 3.793 . 0 0 "[ . 1 . 2]" 1
41 1 26 ALA O 1 29 SER OG 2.580 . 2.580 2.594 2.582 2.609 0.029 4 0 "[ . 1 . 2]" 1
42 1 26 ALA O 1 30 LEU N 3.060 . 3.060 3.039 2.940 3.077 0.017 16 0 "[ . 1 . 2]" 1
43 1 27 GLU O 1 31 HIS N 2.890 . 2.890 2.962 2.911 3.036 0.146 1 0 "[ . 1 . 2]" 1
44 1 28 GLN O 1 32 ASP N 3.110 . 3.110 2.661 2.593 2.714 . 0 0 "[ . 1 . 2]" 1
45 1 29 SER O 1 33 LEU N 3.300 . 3.300 2.858 2.751 3.010 . 0 0 "[ . 1 . 2]" 1
46 1 30 LEU H 1 65 ALA MB 5.000 . 5.000 2.988 2.628 3.917 . 0 0 "[ . 1 . 2]" 1
47 1 30 LEU HA 1 62 ILE H 5.000 . 5.000 5.022 5.008 5.035 0.035 5 0 "[ . 1 . 2]" 1
48 1 30 LEU HA 1 62 ILE MD 5.000 . 5.000 5.040 4.823 5.145 0.145 6 0 "[ . 1 . 2]" 1
49 1 30 LEU QB 1 62 ILE MD 5.000 . 5.000 3.581 3.179 4.124 . 0 0 "[ . 1 . 2]" 1
50 1 30 LEU O 1 34 GLN N 2.920 . 2.920 2.969 2.931 3.037 0.117 1 0 "[ . 1 . 2]" 1
51 1 31 HIS ND1 1 34 GLN OE1 2.730 . 2.730 2.765 2.747 2.787 0.057 6 0 "[ . 1 . 2]" 1
52 1 31 HIS O 1 35 GLU N 2.870 . 2.870 2.880 2.817 2.917 0.047 6 0 "[ . 1 . 2]" 1
53 1 32 ASP O 1 36 ARG N 3.010 . 3.010 2.792 2.652 2.879 . 0 0 "[ . 1 . 2]" 1
54 1 33 LEU QB 1 62 ILE MG 5.500 . 5.500 4.707 3.238 5.784 0.284 9 0 "[ . 1 . 2]" 1
55 1 33 LEU QD 1 65 ALA H 5.000 . 5.000 3.716 3.232 4.433 . 0 0 "[ . 1 . 2]" 1
56 1 33 LEU QD 1 65 ALA HA 5.000 . 5.000 4.303 3.859 5.023 0.023 16 0 "[ . 1 . 2]" 1
57 1 33 LEU QD 1 65 ALA MB 6.500 . 6.500 2.706 2.306 3.236 . 0 0 "[ . 1 . 2]" 1
58 1 33 LEU O 1 37 LEU N 2.980 . 2.980 2.942 2.782 3.013 0.033 9 0 "[ . 1 . 2]" 1
59 1 34 GLN NE2 1 61 GLU OE1 3.120 . 3.120 3.124 3.025 3.146 0.026 1 0 "[ . 1 . 2]" 1
60 1 34 GLN O 1 38 HIS N 2.780 . 2.780 2.807 2.780 2.857 0.077 6 0 "[ . 1 . 2]" 1
61 1 35 GLU O 1 39 LYS N 2.920 . 2.920 2.868 2.774 2.942 0.022 13 0 "[ . 1 . 2]" 1
62 1 36 ARG O 1 40 ALA N 2.980 . 2.980 2.782 2.663 2.900 . 0 0 "[ . 1 . 2]" 1
63 1 37 LEU O 1 41 GLN N 2.750 . 2.750 2.791 2.770 2.831 0.081 1 0 "[ . 1 . 2]" 1
64 1 38 HIS O 1 42 GLU N 2.960 . 2.960 2.817 2.693 2.967 0.007 5 0 "[ . 1 . 2]" 1
65 1 39 LYS O 1 43 GLU N 2.900 . 2.900 2.882 2.808 2.912 0.012 11 0 "[ . 1 . 2]" 1
66 1 40 ALA MB 1 52 VAL MG1 5.000 . 5.000 4.333 2.831 5.026 0.026 12 0 "[ . 1 . 2]" 1
67 1 40 ALA O 1 45 ARG N 2.800 . 2.800 2.826 2.810 2.856 0.056 9 0 "[ . 1 . 2]" 1
68 1 41 GLN H 1 52 VAL MG1 5.000 . 5.000 4.679 3.704 5.071 0.071 14 0 "[ . 1 . 2]" 1
69 1 41 GLN O 1 44 HIS N 3.320 . 3.320 3.374 3.338 3.425 0.105 9 0 "[ . 1 . 2]" 1
70 1 45 ARG QG 1 115 ALA MB 5.000 . 5.000 4.075 2.287 5.079 0.079 6 0 "[ . 1 . 2]" 1
71 1 46 THR H 1 111 SER HA 5.000 . 5.000 4.871 4.446 5.032 0.032 1 0 "[ . 1 . 2]" 1
72 1 46 THR O 1 49 VAL N 3.050 . 3.050 2.988 2.811 3.066 0.016 5 0 "[ . 1 . 2]" 1
73 1 48 GLU O 1 51 LYS N 3.110 . 3.110 2.871 2.733 3.113 0.003 18 0 "[ . 1 . 2]" 1
74 1 48 GLU O 1 52 VAL N 2.790 . 2.790 2.803 2.773 2.828 0.038 9 0 "[ . 1 . 2]" 1
75 1 48 GLU OE1 1 110 HIS ND1 2.710 . 2.710 2.728 2.714 2.748 0.038 9 0 "[ . 1 . 2]" 1
76 1 53 HIS O 1 57 LYS N 3.090 . 3.090 3.026 2.889 3.129 0.039 13 0 "[ . 1 . 2]" 1
77 1 54 LEU O 1 58 LEU N 2.870 . 2.870 2.866 2.771 2.941 0.071 1 0 "[ . 1 . 2]" 1
78 1 55 GLU O 1 59 ARG N 2.910 . 2.910 2.903 2.804 2.969 0.059 6 0 "[ . 1 . 2]" 1
79 1 55 GLU OE2 1 59 ARG NE 3.190 . 3.190 6.084 2.894 10.897 7.707 12 19 "[**-**** ***+********]" 1
80 1 55 GLU OE2 1 59 ARG NH2 2.940 . 2.940 6.189 2.813 12.293 9.353 4 16 "[***+***-***** * **]" 1
81 1 56 LYS O 1 60 ASP N 2.960 . 2.960 2.930 2.810 2.997 0.037 1 0 "[ . 1 . 2]" 1
82 1 57 LYS NZ 1 61 GLU OE2 2.720 . 2.720 2.743 2.728 2.770 0.050 1 0 "[ . 1 . 2]" 1
83 1 57 LYS NZ 1 106 GLU OE1 2.870 . 2.870 2.854 2.760 2.893 0.023 6 0 "[ . 1 . 2]" 1
84 1 57 LYS NZ 1 110 HIS NE2 2.850 . 2.850 2.884 2.863 2.911 0.061 3 0 "[ . 1 . 2]" 1
85 1 57 LYS O 1 61 GLU N 2.960 . 2.960 2.861 2.750 2.964 0.004 7 0 "[ . 1 . 2]" 1
86 1 58 LEU O 1 62 ILE N 2.990 . 2.990 3.012 2.995 3.048 0.058 16 0 "[ . 1 . 2]" 1
87 1 59 ARG O 1 63 ASN N 3.030 . 3.030 2.960 2.732 3.044 0.014 12 0 "[ . 1 . 2]" 1
88 1 60 ASP O 1 64 LEU N 2.950 . 2.950 2.901 2.785 2.963 0.013 4 0 "[ . 1 . 2]" 1
89 1 61 GLU O 1 65 ALA N 2.830 . 2.830 2.867 2.841 2.897 0.067 9 0 "[ . 1 . 2]" 1
90 1 62 ILE O 1 66 LYS N 2.870 . 2.870 2.791 2.685 2.874 0.004 2 0 "[ . 1 . 2]" 1
91 1 63 ASN O 1 67 GLN N 3.100 . 3.100 2.940 2.803 3.102 0.002 4 0 "[ . 1 . 2]" 1
92 1 64 LEU O 1 68 GLU N 3.000 . 3.000 3.002 2.897 3.047 0.047 16 0 "[ . 1 . 2]" 1
93 1 65 ALA O 1 69 ALA N 2.710 . 2.710 2.738 2.720 2.759 0.049 13 0 "[ . 1 . 2]" 1
94 1 66 LYS O 1 70 GLN N 2.930 . 2.930 2.858 2.766 2.931 0.001 8 0 "[ . 1 . 2]" 1
95 1 67 GLN O 1 71 ARG N 3.260 . 3.260 3.097 2.901 3.289 0.029 16 0 "[ . 1 . 2]" 1
96 1 68 GLU H 1 99 ALA HA 5.500 . 5.500 5.527 5.510 5.558 0.058 9 0 "[ . 1 . 2]" 1
97 1 68 GLU QB 1 99 ALA HA 5.000 . 5.000 4.524 3.992 4.768 . 0 0 "[ . 1 . 2]" 1
98 1 68 GLU O 1 72 LEU N 2.960 . 2.960 2.964 2.883 3.045 0.085 9 0 "[ . 1 . 2]" 1
99 1 69 ALA H 1 70 GLN H 5.000 . 5.000 2.834 2.610 2.909 . 0 0 "[ . 1 . 2]" 1
100 1 69 ALA O 1 73 LYS N 2.840 . 2.840 2.856 2.841 2.872 0.032 16 0 "[ . 1 . 2]" 1
101 1 70 GLN NE2 1 74 GLU OE2 3.260 . 3.260 3.050 2.872 3.281 0.021 13 0 "[ . 1 . 2]" 1
102 1 70 GLN O 1 74 GLU N 2.810 . 2.810 2.820 2.732 2.847 0.037 13 0 "[ . 1 . 2]" 1
103 1 71 ARG NH1 1 92 GLU OE2 2.940 . 2.940 4.978 2.778 9.958 7.018 7 14 "[** ***+**1- *** * *]" 1
104 1 71 ARG O 1 75 LEU N 3.170 . 3.170 2.864 2.757 3.080 . 0 0 "[ . 1 . 2]" 1
105 1 72 LEU HG 1 96 VAL MG2 5.500 . 5.500 2.547 1.978 4.307 . 0 0 "[ . 1 . 2]" 1
106 1 72 LEU O 1 76 ARG N 2.920 . 2.920 2.919 2.863 2.951 0.031 9 0 "[ . 1 . 2]" 1
107 1 73 LYS O 1 77 GLU N 3.030 . 3.030 3.043 2.875 3.087 0.057 1 0 "[ . 1 . 2]" 1
108 1 74 GLU OE1 1 88 TYR OH 2.860 . 2.860 2.799 2.693 2.893 0.033 6 0 "[ . 1 . 2]" 1
109 1 75 LEU O 1 78 GLY N 2.870 . 2.870 2.878 2.814 2.916 0.046 9 0 "[ . 1 . 2]" 1
110 1 81 ASN OD1 1 83 ARG N 2.940 . 2.940 2.963 2.942 2.998 0.058 1 0 "[ . 1 . 2]" 1
111 1 82 GLU QG 1 89 ALA H 5.000 . 5.000 3.859 2.009 5.013 0.013 8 0 "[ . 1 . 2]" 1
112 1 82 GLU OE1 1 90 GLU N 3.070 . 3.070 2.942 2.818 3.088 0.018 13 0 "[ . 1 . 2]" 1
113 1 83 ARG O 1 86 GLN N 2.830 . 2.830 2.828 2.738 2.887 0.057 6 0 "[ . 1 . 2]" 1
114 1 86 GLN O 1 89 ALA N 3.370 . 3.370 3.168 2.825 3.385 0.015 13 0 "[ . 1 . 2]" 1
115 1 89 ALA O 1 92 GLU N 2.890 . 2.890 2.917 2.896 2.953 0.063 1 0 "[ . 1 . 2]" 1
116 1 90 GLU O 1 94 GLU N 3.160 . 3.160 3.169 3.113 3.190 0.030 13 0 "[ . 1 . 2]" 1
117 1 91 GLU O 1 95 GLN N 2.960 . 2.960 2.914 2.816 2.973 0.013 1 0 "[ . 1 . 2]" 1
118 1 91 GLU OE2 1 95 GLN NE2 2.970 . 2.970 2.971 2.900 3.006 0.036 6 0 "[ . 1 . 2]" 1
119 1 92 GLU O 1 96 VAL N 2.860 . 2.860 2.823 2.729 2.881 0.021 16 0 "[ . 1 . 2]" 1
120 1 93 LEU O 1 97 ARG N 2.980 . 2.980 2.966 2.836 3.029 0.049 13 0 "[ . 1 . 2]" 1
121 1 94 GLU O 1 98 GLU N 3.030 . 3.030 3.005 2.856 3.051 0.021 5 0 "[ . 1 . 2]" 1
122 1 94 GLU OE1 1 97 ARG NE 2.810 . 2.810 5.166 2.861 10.291 7.481 8 17 "[** *** +****-** ****]" 1
123 1 94 GLU OE1 1 97 ARG NH2 2.760 . 2.760 5.583 2.841 11.984 9.224 18 16 "[*** .* ********-*+ *]" 1
124 1 95 GLN O 1 99 ALA N 3.010 . 3.010 2.857 2.767 2.968 . 0 0 "[ . 1 . 2]" 1
125 1 96 VAL O 1 100 LEU N 2.820 . 2.820 2.845 2.829 2.880 0.060 1 0 "[ . 1 . 2]" 1
126 1 97 ARG NH1 1 98 GLU OE2 2.740 . 2.740 8.581 2.962 12.742 10.002 3 19 "[**+*************-* *]" 1
127 1 97 ARG NH2 1 98 GLU OE2 2.890 . 2.890 9.220 3.018 12.894 10.004 13 19 "[************+*** *-*]" 1
128 1 97 ARG O 1 101 ARG N 3.000 . 3.000 2.845 2.761 2.933 . 0 0 "[ . 1 . 2]" 1
129 1 98 GLU O 1 102 LYS N 2.880 . 2.880 2.816 2.730 2.895 0.015 20 0 "[ . 1 . 2]" 1
130 1 99 ALA O 1 103 ALA N 3.020 . 3.020 3.033 3.002 3.054 0.034 9 0 "[ . 1 . 2]" 1
131 1 100 LEU O 1 104 GLU N 2.820 . 2.820 2.825 2.795 2.852 0.032 1 0 "[ . 1 . 2]" 1
132 1 101 ARG O 1 105 LYS N 3.010 . 3.010 2.895 2.759 3.014 0.004 8 0 "[ . 1 . 2]" 1
133 1 102 LYS NZ 1 106 GLU OE2 2.700 . 2.700 2.710 2.702 2.732 0.032 6 0 "[ . 1 . 2]" 1
134 1 102 LYS O 1 106 GLU N 3.150 . 3.150 2.933 2.816 3.153 0.003 8 0 "[ . 1 . 2]" 1
135 1 103 ALA O 1 107 LEU N 2.830 . 2.830 2.854 2.834 2.885 0.055 9 0 "[ . 1 . 2]" 1
136 1 104 GLU O 1 108 GLU N 2.940 . 2.940 2.890 2.796 2.962 0.022 6 0 "[ . 1 . 2]" 1
137 1 105 LYS O 1 109 SER N 3.050 . 3.050 2.991 2.844 3.083 0.033 16 0 "[ . 1 . 2]" 1
138 1 106 GLU O 1 109 SER OG 2.550 . 2.550 2.573 2.558 2.616 0.066 6 0 "[ . 1 . 2]" 1
139 1 106 GLU O 1 110 HIS N 2.940 . 2.940 2.930 2.816 2.982 0.042 13 0 "[ . 1 . 2]" 1
140 1 107 LEU O 1 111 SER N 3.010 . 3.010 3.005 2.879 3.056 0.046 6 0 "[ . 1 . 2]" 1
141 1 108 GLU O 1 111 SER OG 2.760 . 2.760 2.781 2.761 2.803 0.043 13 0 "[ . 1 . 2]" 1
142 1 108 GLU O 1 112 SER N 2.790 . 2.790 2.810 2.792 2.831 0.041 16 0 "[ . 1 . 2]" 1
143 1 108 GLU O 1 112 SER OG 2.700 . 2.700 2.691 2.637 2.714 0.014 13 0 "[ . 1 . 2]" 1
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