NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642624 |
2yh1   |
17623 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yh1
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 900
_Distance_constraint_stats_list.Viol_count 2292
_Distance_constraint_stats_list.Viol_total 15394.809
_Distance_constraint_stats_list.Viol_max 6.389
_Distance_constraint_stats_list.Viol_rms 0.5773
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1711
_Distance_constraint_stats_list.Viol_average_violations_only 0.6717
_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 6 ARG 33.839 0.551 4 4 "[ -*+.* 1]"
1 8 TYR 171.857 1.566 1 10 [+*****-***]
1 10 GLY 5.520 0.399 7 0 "[ . 1]"
1 11 ASN 2.791 0.232 3 0 "[ . 1]"
1 46 GLN 5.942 0.587 10 3 "[ ** +]"
1 48 ASN 0.207 0.070 6 0 "[ . 1]"
1 50 ASP 0.944 0.105 5 0 "[ . 1]"
1 51 LYS 27.581 2.156 4 10 [**-+******]
1 52 ASN 0.000 0.000 . 0 "[ . 1]"
1 53 PHE 1.231 0.190 6 0 "[ . 1]"
1 55 PHE 100.900 1.177 9 10 [********+-]
1 81 LYS 11.057 1.078 3 10 [**+*****-*]
1 83 ARG 0.088 0.029 5 0 "[ . 1]"
1 84 ARG 0.000 0.000 . 0 "[ . 1]"
1 85 PRO 0.184 0.062 8 0 "[ . 1]"
1 86 HIS 2.082 0.308 7 0 "[ . 1]"
1 87 ASP 38.447 1.468 2 10 [*+-*******]
1 88 TYR 8.807 1.584 6 5 "[ * .+ -**]"
1 116 LYS 45.598 4.325 2 3 "[*+- . 1]"
1 118 PHE 1.829 0.331 8 0 "[ . 1]"
1 120 GLY 0.000 0.000 . 0 "[ . 1]"
1 121 GLY 0.047 0.043 9 0 "[ . 1]"
1 124 ASN 2.941 1.009 8 3 "[ .* + -]"
1 145 ASN 85.426 3.662 10 10 [**-******+]
1 147 VAL 6.837 0.483 5 0 "[ . 1]"
1 149 ASP 102.170 2.356 4 10 [*-*+******]
1 152 THR 21.616 0.798 10 9 "[** -*****+]"
1 153 GLY 0.000 0.000 . 0 "[ . 1]"
1 154 LEU 6.613 0.688 8 5 "[ **- +*1]"
1 155 SER 0.017 0.016 4 0 "[ . 1]"
1 156 LYS 130.860 2.146 7 10 [******+***]
1 157 GLY 0.000 0.000 . 0 "[ . 1]"
1 158 TYR 140.904 2.194 3 10 [**+*******]
1 160 PHE 97.762 2.159 4 4 "[ *+* * 1]"
1 184 LYS 17.426 2.246 9 9 "[** *****+*]"
1 185 LYS 411.396 6.389 2 10 [*+*-******]
1 187 LEU 17.506 2.479 1 5 "[+ *-. ** 1]"
1 189 GLN 38.605 1.286 10 10 [*****-***+]
1 190 ARG 0.044 0.017 5 0 "[ . 1]"
1 191 ALA 0.404 0.117 1 0 "[ . 1]"
2 1 U 251.923 2.356 4 10 [***+**-***]
2 2 U 492.976 6.389 2 10 [*+*-******]
2 3 U 90.883 1.630 10 10 [***-*****+]
2 4 U 292.219 4.325 2 10 [*+-*******]
2 5 U 80.018 1.346 6 10 [**-**+****]
2 6 U 168.510 2.156 4 10 [***+**-***]
2 7 U 133.962 1.584 6 10 [*****+***-]
2 8 U 28.987 0.753 10 6 "[ * **** +]"
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 1 124 ASN QD 2 1 U O5' 4.810 4.310 5.310 5.392 4.719 6.319 1.009 8 3 "[ .* + -]" 1
2 1 149 ASP CA 2 1 U N3 4.930 4.430 5.430 5.260 4.990 5.318 . 0 0 "[ . 1]" 1
3 1 149 ASP CA 2 1 U O4 4.820 4.320 5.320 5.281 4.930 5.363 0.043 7 0 "[ . 1]" 1
4 1 149 ASP CB 2 1 U C2 4.730 4.230 5.230 5.133 4.921 5.183 . 0 0 "[ . 1]" 1
5 1 149 ASP CB 2 1 U N3 3.680 3.180 4.180 4.117 3.847 4.171 . 0 0 "[ . 1]" 1
6 1 149 ASP CB 2 1 U C4 3.910 3.410 4.410 4.411 4.092 4.485 0.075 7 0 "[ . 1]" 1
7 1 149 ASP CB 2 1 U O4 3.420 2.920 3.920 3.898 3.540 3.989 0.069 7 0 "[ . 1]" 1
8 1 149 ASP CG 2 1 U C2 4.590 4.090 5.090 5.277 5.079 5.334 0.244 7 0 "[ . 1]" 1
9 1 149 ASP CG 2 1 U O2 4.620 4.120 5.120 5.297 5.155 5.345 0.225 4 0 "[ . 1]" 1
10 1 149 ASP CG 2 1 U N3 3.650 3.150 4.150 4.292 4.048 4.369 0.219 7 0 "[ . 1]" 1
11 1 149 ASP CG 2 1 U C4 4.220 3.720 4.720 4.778 4.493 4.883 0.163 7 0 "[ . 1]" 1
12 1 149 ASP CG 2 1 U O4 3.850 3.350 4.350 4.274 3.964 4.394 0.044 7 0 "[ . 1]" 1
13 1 149 ASP OD1 2 1 U N3 4.820 4.320 5.320 4.189 3.894 4.513 0.426 10 0 "[ . 1]" 1
14 1 149 ASP OD1 2 1 U O4 4.840 4.340 5.340 4.772 4.503 5.080 . 0 0 "[ . 1]" 1
15 1 149 ASP OD2 2 1 U N1 4.940 4.440 5.440 7.348 7.120 7.457 2.017 4 10 [**-+******] 1
16 1 149 ASP OD2 2 1 U C2 3.610 3.110 4.110 6.143 5.947 6.250 2.140 4 10 [**-+******] 1
17 1 149 ASP OD2 2 1 U O2 3.500 3.000 4.000 6.253 6.117 6.356 2.356 4 10 [**-+******] 1
18 1 149 ASP OD2 2 1 U N3 2.850 2.350 3.350 5.042 4.810 5.149 1.799 4 10 [**-+******] 1
19 1 149 ASP OD2 2 1 U C4 3.730 3.230 4.230 5.321 5.030 5.424 1.194 6 10 [**-**+****] 1
20 1 149 ASP OD2 2 1 U O4 3.680 3.180 4.180 4.599 4.279 4.711 0.531 6 4 "[ - *.+ *]" 1
21 1 149 ASP H 2 1 U N3 4.920 4.420 5.420 5.203 4.993 5.246 . 0 0 "[ . 1]" 1
22 1 149 ASP H 2 1 U C4 4.800 4.300 5.300 5.249 4.990 5.293 . 0 0 "[ . 1]" 1
23 1 149 ASP H 2 1 U O4 4.440 3.940 4.940 4.893 4.602 4.937 . 0 0 "[ . 1]" 1
24 1 152 THR CA 2 1 U O4 4.910 4.410 5.410 5.197 4.901 5.262 . 0 0 "[ . 1]" 1
25 1 152 THR CB 2 1 U C4 4.620 4.120 5.120 4.853 4.593 4.923 . 0 0 "[ . 1]" 1
26 1 152 THR CB 2 1 U O4 3.410 2.910 3.910 3.665 3.380 3.733 . 0 0 "[ . 1]" 1
27 1 152 THR OG1 2 1 U N3 4.800 4.300 5.300 4.962 4.805 5.026 . 0 0 "[ . 1]" 1
28 1 152 THR OG1 2 1 U C4 4.430 3.930 4.930 4.583 4.334 4.657 . 0 0 "[ . 1]" 1
29 1 152 THR OG1 2 1 U O4 3.370 2.870 3.870 3.502 3.251 3.575 . 0 0 "[ . 1]" 1
30 1 152 THR HG1 2 1 U N3 3.970 3.470 4.470 4.773 4.512 4.847 0.377 2 0 "[ . 1]" 1
31 1 152 THR HG1 2 1 U C4 3.590 3.090 4.090 4.663 4.319 4.758 0.668 10 9 "[** -*****+]" 1
32 1 152 THR HG1 2 1 U O4 2.620 2.120 3.120 3.717 3.360 3.816 0.696 10 9 "[** -*****+]" 1
33 1 152 THR HG1 2 1 U C5 4.820 4.320 5.320 6.009 5.626 6.118 0.798 10 9 "[** -*****+]" 1
34 1 152 THR CG2 2 1 U C4 4.660 4.160 5.160 4.778 4.586 4.850 . 0 0 "[ . 1]" 1
35 1 152 THR CG2 2 1 U O4 3.460 2.960 3.960 3.555 3.384 3.624 . 0 0 "[ . 1]" 1
36 1 153 GLY H 2 1 U O4 4.970 4.470 5.470 5.297 4.937 5.361 . 0 0 "[ . 1]" 1
37 1 154 LEU CG 2 1 U O4 4.590 4.090 5.090 5.609 5.517 5.778 0.688 8 5 "[ **- +*1]" 1
38 1 154 LEU CD1 2 1 U O4 4.920 4.420 5.420 5.555 5.413 5.798 0.378 3 0 "[ . 1]" 1
39 1 154 LEU O 2 1 U C4 4.970 4.470 5.470 5.446 5.256 5.499 0.029 4 0 "[ . 1]" 1
40 1 154 LEU O 2 1 U O4 4.610 4.110 5.110 5.085 4.881 5.129 0.019 4 0 "[ . 1]" 1
41 1 154 LEU H 2 1 U O4 4.210 3.710 4.710 4.591 4.338 4.664 . 0 0 "[ . 1]" 1
42 1 155 SER O 2 1 U C4 4.510 4.010 5.010 4.724 4.692 4.747 . 0 0 "[ . 1]" 1
43 1 155 SER O 2 1 U O4 4.840 4.340 5.340 5.010 4.985 5.036 . 0 0 "[ . 1]" 1
44 1 155 SER O 2 1 U C5 4.000 3.500 4.500 4.462 4.431 4.516 0.016 4 0 "[ . 1]" 1
45 1 155 SER O 2 1 U C6 4.330 3.830 4.830 4.758 4.705 4.821 . 0 0 "[ . 1]" 1
46 1 156 LYS CA 2 1 U C2' 4.390 3.890 4.890 4.451 4.442 4.476 . 0 0 "[ . 1]" 1
47 1 156 LYS CA 2 1 U O2' 3.910 3.410 4.410 3.720 3.690 3.752 . 0 0 "[ . 1]" 1
48 1 156 LYS CA 2 1 U N1 4.680 4.180 5.180 4.991 4.970 5.007 . 0 0 "[ . 1]" 1
49 1 156 LYS CA 2 1 U C2 4.940 4.440 5.440 5.034 5.005 5.068 . 0 0 "[ . 1]" 1
50 1 156 LYS CA 2 1 U C5 4.980 4.480 5.480 5.442 5.397 5.494 0.014 7 0 "[ . 1]" 1
51 1 156 LYS CA 2 1 U C6 4.710 4.210 5.210 5.201 5.160 5.244 0.034 7 0 "[ . 1]" 1
52 1 156 LYS CB 2 1 U C2' 4.850 4.350 5.350 4.909 4.877 4.946 . 0 0 "[ . 1]" 1
53 1 156 LYS CB 2 1 U O2' 3.990 3.490 4.490 3.806 3.774 3.830 . 0 0 "[ . 1]" 1
54 1 156 LYS CG 2 1 U C2 4.970 4.470 5.470 5.009 4.751 5.143 . 0 0 "[ . 1]" 1
55 1 156 LYS CG 2 1 U N3 4.990 4.490 5.490 5.085 4.899 5.205 . 0 0 "[ . 1]" 1
56 1 156 LYS CD 2 1 U O2' 4.800 4.300 5.300 4.132 3.504 4.326 0.796 7 1 "[ . + 1]" 1
57 1 156 LYS CD 2 1 U N1 4.610 4.110 5.110 4.464 4.092 4.676 0.018 7 0 "[ . 1]" 1
58 1 156 LYS CD 2 1 U C2 3.860 3.360 4.360 3.660 3.305 3.852 0.055 7 0 "[ . 1]" 1
59 1 156 LYS CD 2 1 U O2 3.770 3.270 4.270 3.555 3.034 3.762 0.236 7 0 "[ . 1]" 1
60 1 156 LYS CD 2 1 U N3 3.870 3.370 4.370 3.658 3.496 3.809 . 0 0 "[ . 1]" 1
61 1 156 LYS CD 2 1 U C4 4.610 4.110 5.110 4.443 4.254 4.649 . 0 0 "[ . 1]" 1
62 1 156 LYS CE 2 1 U O2' 4.610 4.110 5.110 3.753 3.437 4.668 0.673 1 5 "[+- ** *]" 1
63 1 156 LYS CE 2 1 U N1 4.950 4.450 5.450 4.189 3.693 4.731 0.757 10 2 "[- . +]" 1
64 1 156 LYS CE 2 1 U C2 4.120 3.620 4.620 3.237 2.797 3.826 0.823 10 3 "[* -. +]" 1
65 1 156 LYS CE 2 1 U O2 3.580 3.080 4.080 2.697 2.376 3.145 0.704 1 4 "[+ -*. *]" 1
66 1 156 LYS CE 2 1 U N3 4.500 4.000 5.000 3.593 3.144 4.274 0.856 10 4 "[* * . - +]" 1
67 1 156 LYS NZ 2 1 U C2' 4.370 3.870 4.870 3.671 2.839 6.421 1.551 7 6 "[*- ** + *]" 1
68 1 156 LYS NZ 2 1 U O2' 3.340 2.840 3.840 2.591 1.959 5.360 1.520 7 7 "[** **-+ *]" 1
69 1 156 LYS NZ 2 1 U C1' 4.250 3.750 4.750 3.759 2.915 6.220 1.470 7 3 "[- . + *]" 1
70 1 156 LYS NZ 2 1 U N1 4.380 3.880 4.880 3.748 2.742 5.837 1.138 10 4 "[* -. * +]" 1
71 1 156 LYS NZ 2 1 U C2 3.860 3.360 4.360 3.188 2.370 4.695 0.990 10 3 "[* -. +]" 1
72 1 156 LYS NZ 2 1 U O2 3.220 2.720 3.720 2.637 2.192 3.919 0.528 10 1 "[ . +]" 1
73 1 156 LYS NZ 2 1 U N3 4.660 4.160 5.160 3.982 3.211 4.947 0.949 10 2 "[- . +]" 1
74 1 156 LYS QZ 2 1 U O2' . 3.300 3.330 1.959 1.503 4.525 1.797 10 10 [******-**+] 1
75 1 156 LYS QZ 2 1 U C3' 4.870 4.370 5.370 3.802 3.275 6.379 1.095 10 9 "[******* -+]" 1
76 1 156 LYS QZ 2 1 U O4' 4.540 4.040 5.040 4.043 3.336 6.466 1.426 7 3 "[- . + *]" 1
77 1 156 LYS QZ 2 1 U N3 . 4.260 4.370 3.279 2.596 4.393 1.664 10 8 "[****** -+]" 1
78 1 156 LYS QZ 2 1 U C4 4.970 4.470 5.470 4.129 3.259 5.385 1.211 10 5 "[** *.- +]" 1
79 1 156 LYS QZ 2 1 U C6 4.560 4.060 5.060 3.757 2.752 6.006 1.308 10 7 "[** **-* +]" 1
80 1 156 LYS C 2 1 U C2' 4.050 3.550 4.550 4.011 3.987 4.066 . 0 0 "[ . 1]" 1
81 1 156 LYS C 2 1 U O2' 3.560 3.060 4.060 3.430 3.394 3.458 . 0 0 "[ . 1]" 1
82 1 156 LYS O 2 1 U C3' 4.270 3.770 4.770 3.879 3.855 3.970 . 0 0 "[ . 1]" 1
83 1 156 LYS O 2 1 U C2' 3.270 2.770 3.770 3.048 3.010 3.146 . 0 0 "[ . 1]" 1
84 1 156 LYS O 2 1 U O2' 2.590 2.090 3.090 2.486 2.453 2.519 . 0 0 "[ . 1]" 1
85 1 156 LYS O 2 1 U C1' 4.500 4.000 5.000 4.392 4.351 4.484 . 0 0 "[ . 1]" 1
86 1 156 LYS O 2 1 U N1 4.860 4.360 5.360 4.738 4.690 4.835 . 0 0 "[ . 1]" 1
87 1 156 LYS O 2 1 U O3' 4.640 4.140 5.140 4.468 4.427 4.542 . 0 0 "[ . 1]" 1
88 1 157 GLY N 2 1 U O2' 4.760 4.260 5.260 4.671 4.634 4.699 . 0 0 "[ . 1]" 1
89 1 184 LYS QZ 2 1 U O5' . 4.450 4.630 3.439 2.621 5.676 1.829 4 9 "[** +****-*]" 1
90 1 118 PHE CE1 2 2 U O2' 4.620 4.120 5.120 5.041 4.799 5.297 0.177 5 0 "[ . 1]" 1
91 1 118 PHE CE1 2 2 U O3' 4.560 4.060 5.060 4.516 4.436 4.677 . 0 0 "[ . 1]" 1
92 1 118 PHE CZ 2 2 U C3' 4.750 4.250 5.250 4.779 4.709 4.882 . 0 0 "[ . 1]" 1
93 1 118 PHE CZ 2 2 U C2' 4.430 3.930 4.930 4.550 4.469 4.704 . 0 0 "[ . 1]" 1
94 1 118 PHE CZ 2 2 U O2' 3.490 2.990 3.990 3.807 3.539 4.056 0.066 5 0 "[ . 1]" 1
95 1 118 PHE CZ 2 2 U C1' 4.310 3.810 4.810 4.304 4.202 4.547 . 0 0 "[ . 1]" 1
96 1 118 PHE CZ 2 2 U O4' 4.930 4.430 5.430 4.969 4.880 5.375 . 0 0 "[ . 1]" 1
97 1 118 PHE CZ 2 2 U O2 4.230 3.730 4.730 4.258 4.038 4.510 . 0 0 "[ . 1]" 1
98 1 118 PHE CZ 2 2 U O3' 4.110 3.610 4.610 3.842 3.711 3.987 . 0 0 "[ . 1]" 1
99 1 118 PHE CE2 2 2 U C2' 4.940 4.440 5.440 4.883 4.785 4.957 . 0 0 "[ . 1]" 1
100 1 118 PHE CE2 2 2 U O2' 3.800 3.300 4.300 3.870 3.671 3.996 . 0 0 "[ . 1]" 1
101 1 118 PHE CE2 2 2 U C1' 4.850 4.350 5.350 4.726 4.598 4.956 . 0 0 "[ . 1]" 1
102 1 118 PHE CE2 2 2 U O2 4.000 3.500 4.500 3.914 3.811 4.007 . 0 0 "[ . 1]" 1
103 1 120 GLY N 2 2 U O2 4.090 3.590 4.590 4.039 3.979 4.091 . 0 0 "[ . 1]" 1
104 1 120 GLY CA 2 2 U C1' 4.730 4.230 5.230 4.746 4.645 4.812 . 0 0 "[ . 1]" 1
105 1 120 GLY CA 2 2 U N1 4.730 4.230 5.230 4.553 4.494 4.598 . 0 0 "[ . 1]" 1
106 1 120 GLY CA 2 2 U C2 3.940 3.440 4.440 3.792 3.743 3.820 . 0 0 "[ . 1]" 1
107 1 120 GLY CA 2 2 U O2 3.130 2.630 3.630 3.201 3.161 3.225 . 0 0 "[ . 1]" 1
108 1 120 GLY CA 2 2 U N3 4.610 4.110 5.110 4.318 4.274 4.353 . 0 0 "[ . 1]" 1
109 1 120 GLY C 2 2 U N1 4.720 4.220 5.220 4.639 4.515 4.712 . 0 0 "[ . 1]" 1
110 1 120 GLY C 2 2 U C2 3.740 3.240 4.240 3.749 3.696 3.803 . 0 0 "[ . 1]" 1
111 1 120 GLY C 2 2 U O2 3.240 2.740 3.740 3.514 3.452 3.567 . 0 0 "[ . 1]" 1
112 1 120 GLY C 2 2 U N3 3.950 3.450 4.450 3.778 3.721 3.800 . 0 0 "[ . 1]" 1
113 1 120 GLY O 2 2 U C2 4.590 4.090 5.090 4.618 4.553 4.681 . 0 0 "[ . 1]" 1
114 1 120 GLY O 2 2 U O2 4.040 3.540 4.540 4.322 4.261 4.381 . 0 0 "[ . 1]" 1
115 1 120 GLY O 2 2 U N3 4.550 4.050 5.050 4.408 4.337 4.450 . 0 0 "[ . 1]" 1
116 1 120 GLY H 2 2 U O2 4.080 3.580 4.580 4.075 4.004 4.144 . 0 0 "[ . 1]" 1
117 1 121 GLY N 2 2 U C1' 4.650 4.150 5.150 4.779 4.539 4.893 . 0 0 "[ . 1]" 1
118 1 121 GLY N 2 2 U N1 3.990 3.490 4.490 3.971 3.784 4.068 . 0 0 "[ . 1]" 1
119 1 121 GLY N 2 2 U C2 3.200 2.700 3.700 3.319 3.250 3.389 . 0 0 "[ . 1]" 1
120 1 121 GLY N 2 2 U O2 3.140 2.640 3.640 3.526 3.456 3.591 . 0 0 "[ . 1]" 1
121 1 121 GLY N 2 2 U N3 3.250 2.750 3.750 3.185 3.140 3.214 . 0 0 "[ . 1]" 1
122 1 121 GLY N 2 2 U C4 4.070 3.570 4.570 3.758 3.712 3.783 . 0 0 "[ . 1]" 1
123 1 121 GLY N 2 2 U O4 4.620 4.120 5.120 4.241 4.200 4.303 . 0 0 "[ . 1]" 1
124 1 121 GLY N 2 2 U C5 4.720 4.220 5.220 4.356 4.230 4.416 . 0 0 "[ . 1]" 1
125 1 121 GLY N 2 2 U C6 4.670 4.170 5.170 4.428 4.228 4.517 . 0 0 "[ . 1]" 1
126 1 121 GLY CA 2 2 U N1 4.600 4.100 5.100 4.687 4.465 4.806 . 0 0 "[ . 1]" 1
127 1 121 GLY CA 2 2 U C2 3.800 3.300 4.300 4.056 3.968 4.148 . 0 0 "[ . 1]" 1
128 1 121 GLY CA 2 2 U O2 4.050 3.550 4.550 4.516 4.441 4.593 0.043 9 0 "[ . 1]" 1
129 1 121 GLY CA 2 2 U N3 3.300 2.800 3.800 3.426 3.357 3.492 . 0 0 "[ . 1]" 1
130 1 121 GLY CA 2 2 U C4 3.740 3.240 4.240 3.555 3.501 3.623 . 0 0 "[ . 1]" 1
131 1 121 GLY CA 2 2 U O4 3.920 3.420 4.420 3.632 3.580 3.680 . 0 0 "[ . 1]" 1
132 1 121 GLY CA 2 2 U C5 4.590 4.090 5.090 4.305 4.097 4.407 . 0 0 "[ . 1]" 1
133 1 121 GLY CA 2 2 U C6 4.930 4.430 5.430 4.782 4.513 4.905 . 0 0 "[ . 1]" 1
134 1 121 GLY C 2 2 U N3 4.790 4.290 5.290 4.939 4.871 5.005 . 0 0 "[ . 1]" 1
135 1 121 GLY H 2 2 U C1' 3.900 3.400 4.400 4.001 3.721 4.117 . 0 0 "[ . 1]" 1
136 1 121 GLY H 2 2 U O4' 4.170 3.670 4.670 4.279 4.106 4.380 . 0 0 "[ . 1]" 1
137 1 121 GLY H 2 2 U N1 3.370 2.870 3.870 3.313 3.112 3.404 . 0 0 "[ . 1]" 1
138 1 121 GLY H 2 2 U C2 2.880 2.380 3.380 2.961 2.888 3.014 . 0 0 "[ . 1]" 1
139 1 121 GLY H 2 2 U O2 2.950 2.450 3.450 3.283 3.221 3.335 . 0 0 "[ . 1]" 1
140 1 121 GLY H 2 2 U N3 3.210 2.710 3.710 3.116 3.078 3.165 . 0 0 "[ . 1]" 1
141 1 121 GLY H 2 2 U C4 3.950 3.450 4.450 3.638 3.608 3.674 . 0 0 "[ . 1]" 1
142 1 121 GLY H 2 2 U O4 4.710 4.210 5.210 4.352 4.307 4.457 . 0 0 "[ . 1]" 1
143 1 121 GLY H 2 2 U C5 4.310 3.810 4.810 3.926 3.844 3.965 . 0 0 "[ . 1]" 1
144 1 121 GLY H 2 2 U C6 4.050 3.550 4.550 3.771 3.585 3.848 . 0 0 "[ . 1]" 1
145 1 156 LYS NZ 2 2 U OP1 4.190 3.690 4.690 4.333 3.797 6.836 2.146 7 1 "[ . + 1]" 1
146 1 156 LYS QZ 2 2 U OP1 4.130 3.630 4.250 3.372 2.918 5.649 1.399 7 5 "[*- ** + 1]" 1
147 1 156 LYS O 2 2 U P 4.930 4.430 5.430 4.210 4.153 4.256 0.277 7 0 "[ . 1]" 1
148 1 156 LYS O 2 2 U OP1 4.740 4.240 5.240 2.865 2.803 2.907 1.437 7 10 [******+*-*] 1
149 1 156 LYS O 2 2 U O5' 4.420 3.920 4.920 5.091 5.040 5.151 0.231 3 0 "[ . 1]" 1
150 1 156 LYS O 2 2 U O4' 4.990 4.490 5.490 5.416 5.093 5.489 . 0 0 "[ . 1]" 1
151 1 157 GLY O 2 2 U O4' 4.940 4.440 5.440 5.287 5.077 5.369 . 0 0 "[ . 1]" 1
152 1 158 TYR CB 2 2 U O4' 4.670 4.170 5.170 4.847 4.817 4.933 . 0 0 "[ . 1]" 1
153 1 158 TYR CG 2 2 U O4' 4.820 4.320 5.320 4.982 4.679 5.105 . 0 0 "[ . 1]" 1
154 1 158 TYR CE2 2 2 U C4' 4.790 4.290 5.290 6.253 4.409 6.792 1.502 9 8 "[****-* +*]" 1
155 1 158 TYR CD2 2 2 U C4' 4.380 3.880 4.880 5.959 4.257 6.430 1.550 9 8 "[****-* +*]" 1
156 1 158 TYR CD2 2 2 U O4' 4.300 3.800 4.800 5.647 3.870 6.172 1.372 3 8 "[**+*-* **]" 1
157 1 158 TYR CD2 2 2 U O3' 4.880 4.380 5.380 5.278 4.578 5.561 0.181 10 0 "[ . 1]" 1
158 1 184 LYS QZ 2 2 U C5 4.860 4.360 5.360 4.637 2.114 6.906 2.246 9 2 "[ - +1]" 1
159 1 185 LYS N 2 2 U O4 4.940 4.440 5.440 4.653 4.507 4.781 . 0 0 "[ . 1]" 1
160 1 185 LYS CD 2 2 U C4 4.890 4.390 5.390 8.258 7.999 8.694 3.304 2 10 [*+*-******] 1
161 1 185 LYS CD 2 2 U O4 3.920 3.420 4.420 7.148 6.869 7.620 3.200 2 10 [*+*-******] 1
162 1 185 LYS CE 2 2 U C4 4.610 4.110 5.110 9.534 9.174 10.184 5.074 2 10 [*+*-******] 1
163 1 185 LYS CE 2 2 U O4 3.660 3.160 4.160 8.389 8.011 9.088 4.928 2 10 [*+*-******] 1
164 1 185 LYS NZ 2 2 U O4 3.130 2.630 3.630 9.248 8.788 10.019 6.389 2 10 [*+*-******] 1
165 1 185 LYS QZ 2 2 U C5 . 4.180 4.270 9.580 9.100 10.369 6.099 2 10 [*+*-******] 1
166 1 185 LYS QZ 2 2 U N1 4.970 4.470 5.470 10.805 10.449 11.369 5.899 2 10 [*+*-******] 1
167 1 185 LYS QZ 2 2 U C2 4.320 3.820 4.820 10.127 9.856 10.540 5.720 2 10 [*+*-******] 1
168 1 185 LYS QZ 2 2 U C6 4.720 4.220 5.220 10.540 10.090 11.272 6.052 2 10 [*+*-******] 1
169 1 185 LYS O 2 2 U N3 4.380 3.880 4.880 4.317 4.252 4.414 . 0 0 "[ . 1]" 1
170 1 185 LYS O 2 2 U C4 4.660 4.160 5.160 4.447 4.286 4.549 . 0 0 "[ . 1]" 1
171 1 185 LYS O 2 2 U O4 4.000 3.500 4.500 3.680 3.489 3.777 0.011 3 0 "[ . 1]" 1
172 1 185 LYS H 2 2 U O4 4.170 3.670 4.670 3.894 3.754 4.021 . 0 0 "[ . 1]" 1
173 1 187 LEU CB 2 2 U C2 4.740 4.240 5.240 4.461 4.387 4.515 . 0 0 "[ . 1]" 1
174 1 187 LEU CB 2 2 U O2 3.930 3.430 4.430 3.736 3.658 3.801 . 0 0 "[ . 1]" 1
175 1 187 LEU CB 2 2 U N3 4.740 4.240 5.240 4.342 4.276 4.391 . 0 0 "[ . 1]" 1
176 1 187 LEU CG 2 2 U O2 4.380 3.880 4.880 3.938 3.622 4.188 0.258 6 0 "[ . 1]" 1
177 1 187 LEU CD2 2 2 U O2' 4.530 4.030 5.030 5.849 4.346 7.509 2.479 1 5 "[+ *-. ** 1]" 1
178 1 187 LEU CD2 2 2 U C2 4.580 4.080 5.080 4.772 4.081 5.793 0.713 1 3 "[+ . -* 1]" 1
179 1 187 LEU CD2 2 2 U O2 3.780 3.280 4.280 4.266 3.359 5.461 1.181 1 4 "[+ - . ** 1]" 1
180 1 187 LEU H 2 2 U O2 4.840 4.340 5.340 4.853 4.772 4.924 . 0 0 "[ . 1]" 1
181 1 118 PHE CA 2 3 U O4 4.980 4.480 5.480 5.385 5.295 5.463 . 0 0 "[ . 1]" 1
182 1 118 PHE CB 2 3 U C2 4.870 4.370 5.370 5.055 4.915 5.139 . 0 0 "[ . 1]" 1
183 1 118 PHE CB 2 3 U N3 4.080 3.580 4.580 4.316 4.236 4.379 . 0 0 "[ . 1]" 1
184 1 118 PHE CB 2 3 U C4 3.710 3.210 4.210 4.026 3.940 4.070 . 0 0 "[ . 1]" 1
185 1 118 PHE CB 2 3 U O4 3.500 3.000 4.000 3.874 3.786 3.951 . 0 0 "[ . 1]" 1
186 1 118 PHE CB 2 3 U C5 4.260 3.760 4.760 4.577 4.491 4.616 . 0 0 "[ . 1]" 1
187 1 118 PHE CB 2 3 U C6 4.960 4.460 5.460 5.231 5.139 5.294 . 0 0 "[ . 1]" 1
188 1 118 PHE CG 2 3 U N1 4.670 4.170 5.170 4.807 4.676 4.926 . 0 0 "[ . 1]" 1
189 1 118 PHE CG 2 3 U C2 4.720 4.220 5.220 4.797 4.673 4.908 . 0 0 "[ . 1]" 1
190 1 118 PHE CG 2 3 U N3 4.130 3.630 4.630 4.244 4.132 4.309 . 0 0 "[ . 1]" 1
191 1 118 PHE CG 2 3 U C4 3.510 3.010 4.010 3.723 3.619 3.800 . 0 0 "[ . 1]" 1
192 1 118 PHE CG 2 3 U O4 3.590 3.090 4.090 3.846 3.777 3.968 . 0 0 "[ . 1]" 1
193 1 118 PHE CG 2 3 U C5 3.530 3.030 4.030 3.790 3.675 3.842 . 0 0 "[ . 1]" 1
194 1 118 PHE CG 2 3 U C6 4.130 3.630 4.630 4.337 4.210 4.420 . 0 0 "[ . 1]" 1
195 1 118 PHE CD1 2 3 U C1' 4.700 4.200 5.200 4.800 4.662 4.951 . 0 0 "[ . 1]" 1
196 1 118 PHE CD1 2 3 U O4' 4.220 3.720 4.720 4.400 4.278 4.537 . 0 0 "[ . 1]" 1
197 1 118 PHE CD1 2 3 U N1 3.920 3.420 4.420 4.026 3.884 4.144 . 0 0 "[ . 1]" 1
198 1 118 PHE CD1 2 3 U C2 4.210 3.710 4.710 4.231 4.071 4.384 . 0 0 "[ . 1]" 1
199 1 118 PHE CD1 2 3 U N3 4.030 3.530 4.530 4.085 3.951 4.310 . 0 0 "[ . 1]" 1
200 1 118 PHE CD1 2 3 U C4 3.680 3.180 4.180 3.831 3.722 4.103 . 0 0 "[ . 1]" 1
201 1 118 PHE CD1 2 3 U O4 4.190 3.690 4.690 4.359 4.247 4.641 . 0 0 "[ . 1]" 1
202 1 118 PHE CD1 2 3 U C5 3.390 2.890 3.890 3.623 3.530 3.863 . 0 0 "[ . 1]" 1
203 1 118 PHE CD1 2 3 U C6 3.530 3.030 4.030 3.726 3.629 3.888 . 0 0 "[ . 1]" 1
204 1 118 PHE CE1 2 3 U O5' 4.680 4.180 5.180 4.225 4.098 4.352 0.082 8 0 "[ . 1]" 1
205 1 118 PHE CE1 2 3 U C5' 4.360 3.860 4.860 4.830 4.662 5.062 0.202 7 0 "[ . 1]" 1
206 1 118 PHE CE1 2 3 U C4' 4.690 4.190 5.190 4.923 4.712 5.114 . 0 0 "[ . 1]" 1
207 1 118 PHE CE1 2 3 U C1' 4.570 4.070 5.070 4.565 4.321 4.760 . 0 0 "[ . 1]" 1
208 1 118 PHE CE1 2 3 U O4' 3.810 3.310 4.310 3.845 3.603 4.056 . 0 0 "[ . 1]" 1
209 1 118 PHE CE1 2 3 U N1 4.020 3.520 4.520 4.007 3.787 4.235 . 0 0 "[ . 1]" 1
210 1 118 PHE CE1 2 3 U C2 4.720 4.220 5.220 4.638 4.423 4.876 . 0 0 "[ . 1]" 1
211 1 118 PHE CE1 2 3 U N3 4.750 4.250 5.250 4.697 4.541 4.975 . 0 0 "[ . 1]" 1
212 1 118 PHE CE1 2 3 U C4 4.260 3.760 4.760 4.297 4.178 4.611 . 0 0 "[ . 1]" 1
213 1 118 PHE CE1 2 3 U O4 4.910 4.410 5.410 4.974 4.859 5.273 . 0 0 "[ . 1]" 1
214 1 118 PHE CE1 2 3 U C5 3.490 2.990 3.990 3.607 3.489 3.930 . 0 0 "[ . 1]" 1
215 1 118 PHE CE1 2 3 U C6 3.380 2.880 3.880 3.460 3.306 3.737 . 0 0 "[ . 1]" 1
216 1 118 PHE CZ 2 3 U O5' 4.860 4.360 5.360 4.304 4.029 4.535 0.331 8 0 "[ . 1]" 1
217 1 118 PHE CZ 2 3 U C5' 4.770 4.270 5.270 5.128 4.833 5.346 0.076 10 0 "[ . 1]" 1
218 1 118 PHE CZ 2 3 U O4' 4.800 4.300 5.300 4.707 4.391 4.973 . 0 0 "[ . 1]" 1
219 1 118 PHE CZ 2 3 U N1 4.850 4.350 5.350 4.775 4.510 4.935 . 0 0 "[ . 1]" 1
220 1 118 PHE CZ 2 3 U C4 4.650 4.150 5.150 4.630 4.526 4.828 . 0 0 "[ . 1]" 1
221 1 118 PHE CZ 2 3 U C5 3.720 3.220 4.220 3.755 3.617 3.969 . 0 0 "[ . 1]" 1
222 1 118 PHE CZ 2 3 U C6 3.870 3.370 4.370 3.866 3.631 4.036 . 0 0 "[ . 1]" 1
223 1 118 PHE CE2 2 3 U C4 4.510 4.010 5.010 4.539 4.420 4.629 . 0 0 "[ . 1]" 1
224 1 118 PHE CE2 2 3 U O4 4.630 4.130 5.130 4.697 4.592 4.793 . 0 0 "[ . 1]" 1
225 1 118 PHE CE2 2 3 U C5 3.830 3.330 4.330 3.908 3.725 3.991 . 0 0 "[ . 1]" 1
226 1 118 PHE CE2 2 3 U C6 4.420 3.920 4.920 4.450 4.204 4.588 . 0 0 "[ . 1]" 1
227 1 118 PHE CD2 2 3 U N3 4.920 4.420 5.420 4.972 4.852 5.059 . 0 0 "[ . 1]" 1
228 1 118 PHE CD2 2 3 U C4 3.960 3.460 4.460 4.099 3.978 4.192 . 0 0 "[ . 1]" 1
229 1 118 PHE CD2 2 3 U O4 3.850 3.350 4.350 4.039 3.942 4.137 . 0 0 "[ . 1]" 1
230 1 118 PHE CD2 2 3 U C5 3.740 3.240 4.240 3.920 3.748 4.021 . 0 0 "[ . 1]" 1
231 1 118 PHE CD2 2 3 U C6 4.530 4.030 5.030 4.656 4.459 4.783 . 0 0 "[ . 1]" 1
232 1 158 TYR CG 2 3 U C5' 4.740 4.240 5.240 4.743 4.601 5.165 . 0 0 "[ . 1]" 1
233 1 158 TYR CD1 2 3 U C5' 4.520 4.020 5.020 4.501 4.270 5.009 . 0 0 "[ . 1]" 1
234 1 158 TYR CD1 2 3 U C4' 4.520 4.020 5.020 4.836 4.323 5.256 0.236 3 0 "[ . 1]" 1
235 1 158 TYR CD1 2 3 U O4' 4.330 3.830 4.830 4.990 4.171 5.429 0.599 3 1 "[ + . 1]" 1
236 1 158 TYR CE1 2 3 U C5' 4.150 3.650 4.650 3.942 3.680 4.440 . 0 0 "[ . 1]" 1
237 1 158 TYR CE1 2 3 U C4' 3.870 3.370 4.370 4.138 3.706 4.572 0.202 3 0 "[ . 1]" 1
238 1 158 TYR CE1 2 3 U O4' 3.940 3.440 4.440 4.628 3.883 5.055 0.615 3 1 "[ + . 1]" 1
239 1 158 TYR CZ 2 3 U C5' 3.990 3.490 4.490 3.587 3.335 4.010 0.155 10 0 "[ . 1]" 1
240 1 158 TYR CZ 2 3 U C4' 3.920 3.420 4.420 3.473 3.171 4.187 0.249 9 0 "[ . 1]" 1
241 1 158 TYR CZ 2 3 U O4' 4.460 3.960 4.960 3.993 3.567 4.913 0.393 9 0 "[ . 1]" 1
242 1 158 TYR CE2 2 3 U C5' 4.220 3.720 4.720 3.861 3.632 4.366 0.088 2 0 "[ . 1]" 1
243 1 158 TYR CE2 2 3 U C4' 4.620 4.120 5.120 3.610 3.233 4.963 0.887 2 8 "[*+-*** **]" 1
244 1 158 TYR CD2 2 3 U C5' 4.580 4.080 5.080 4.433 4.244 4.896 . 0 0 "[ . 1]" 1
245 1 158 TYR OH 2 3 U C5' 4.290 3.790 4.790 3.715 3.420 4.100 0.370 10 0 "[ . 1]" 1
246 1 158 TYR OH 2 3 U C4' 3.940 3.440 4.440 3.372 2.932 4.381 0.508 9 1 "[ . +1]" 1
247 1 158 TYR OH 2 3 U C3' 4.920 4.420 5.420 4.301 3.874 5.349 0.546 9 1 "[ . +1]" 1
248 1 158 TYR OH 2 3 U O4' 4.720 4.220 5.220 4.239 3.670 5.412 0.550 9 1 "[ . +1]" 1
249 1 158 TYR OH 2 3 U O3' 4.950 4.450 5.450 4.209 3.715 5.506 0.735 9 3 "[ .- +*]" 1
250 1 158 TYR HH 2 3 U C5' 4.540 4.040 5.040 4.105 3.074 4.780 0.966 10 2 "[ .- +]" 1
251 1 158 TYR HH 2 3 U C4' 4.400 3.900 4.900 3.775 2.270 4.726 1.630 10 2 "[ .- +]" 1
252 1 160 PHE CD1 2 3 U O2 4.970 4.470 5.470 5.046 4.498 5.681 0.211 3 0 "[ . 1]" 1
253 1 160 PHE CE1 2 3 U C1' 4.430 3.930 4.930 4.411 4.145 4.514 . 0 0 "[ . 1]" 1
254 1 160 PHE CE1 2 3 U O4' 4.230 3.730 4.730 4.334 3.979 4.647 . 0 0 "[ . 1]" 1
255 1 160 PHE CE1 2 3 U N1 4.210 3.710 4.710 4.424 4.008 4.915 0.205 8 0 "[ . 1]" 1
256 1 160 PHE CE1 2 3 U C2 3.890 3.390 4.390 4.152 3.574 5.020 0.630 3 4 "[ +-* * 1]" 1
257 1 160 PHE CE1 2 3 U O2 3.870 3.370 4.370 3.937 3.347 4.787 0.417 3 0 "[ . 1]" 1
258 1 160 PHE CE1 2 3 U N3 4.300 3.800 4.800 4.764 3.973 5.919 1.119 3 4 "[ +-* * 1]" 1
259 1 160 PHE CE1 2 3 U C4 4.970 4.470 5.470 5.556 4.809 6.638 1.168 3 4 "[ +-* * 1]" 1
260 1 160 PHE CE1 2 3 U C6 4.870 4.370 5.370 5.220 4.816 5.732 0.362 8 0 "[ . 1]" 1
261 1 160 PHE CZ 2 3 U C4' 4.570 4.070 5.070 4.722 4.646 4.786 . 0 0 "[ . 1]" 1
262 1 160 PHE CZ 2 3 U C1' 3.920 3.420 4.420 3.584 3.414 3.701 0.006 3 0 "[ . 1]" 1
263 1 160 PHE CZ 2 3 U O4' 3.390 2.890 3.890 3.505 3.328 3.565 . 0 0 "[ . 1]" 1
264 1 160 PHE CZ 2 3 U N1 4.130 3.630 4.630 3.754 3.648 3.917 . 0 0 "[ . 1]" 1
265 1 160 PHE CZ 2 3 U C2 4.210 3.710 4.710 3.653 3.488 3.879 0.222 6 0 "[ . 1]" 1
266 1 160 PHE CZ 2 3 U O2 4.190 3.690 4.690 3.447 3.297 3.695 0.393 6 0 "[ . 1]" 1
267 1 160 PHE CZ 2 3 U N3 4.930 4.430 5.430 4.474 4.273 4.699 0.157 6 0 "[ . 1]" 1
268 1 160 PHE CZ 2 3 U C6 4.820 4.320 5.320 4.632 4.523 4.758 . 0 0 "[ . 1]" 1
269 1 160 PHE CE2 2 3 U O4' 4.290 3.790 4.790 4.322 4.051 4.637 . 0 0 "[ . 1]" 1
270 1 189 GLN CG 2 3 U O4 3.900 3.400 4.400 4.300 4.218 4.452 0.052 2 0 "[ . 1]" 1
271 1 189 GLN CD 2 3 U C4 4.960 4.460 5.460 5.222 5.025 5.405 . 0 0 "[ . 1]" 1
272 1 189 GLN CD 2 3 U O4 3.900 3.400 4.400 4.163 3.952 4.353 . 0 0 "[ . 1]" 1
273 1 189 GLN NE2 2 3 U C4 3.910 3.410 4.410 4.871 4.539 5.073 0.663 10 5 "[* * .* -+]" 1
274 1 189 GLN NE2 2 3 U O4 3.010 2.510 3.510 3.732 3.374 3.930 0.420 10 0 "[ . 1]" 1
275 1 189 GLN NE2 2 3 U C5 4.160 3.660 4.660 5.455 5.197 5.660 1.000 10 10 [***-*****+] 1
276 1 189 GLN QE 2 3 U N3 . 4.390 4.800 5.236 4.879 5.500 0.700 10 5 "[* * .- *+]" 1
277 1 189 GLN QE 2 3 U C5 . 3.780 3.880 4.923 4.674 5.166 1.286 10 10 [***-*****+] 1
278 1 189 GLN QE 2 3 U C6 4.710 4.210 5.210 6.094 5.837 6.335 1.125 10 10 [***-*****+] 1
279 1 189 GLN O 2 3 U O4 4.950 4.450 5.450 5.246 5.153 5.316 . 0 0 "[ . 1]" 1
280 1 190 ARG C 2 3 U O4 4.640 4.140 5.140 4.954 4.802 5.031 . 0 0 "[ . 1]" 1
281 1 190 ARG O 2 3 U C4 4.950 4.450 5.450 5.375 5.187 5.460 0.010 10 0 "[ . 1]" 1
282 1 190 ARG O 2 3 U O4 3.920 3.420 4.420 4.359 4.178 4.437 0.017 5 0 "[ . 1]" 1
283 1 191 ALA N 2 3 U O4 4.670 4.170 5.170 4.850 4.736 4.916 . 0 0 "[ . 1]" 1
284 1 191 ALA CA 2 3 U C2 4.770 4.270 5.270 4.970 4.784 5.085 . 0 0 "[ . 1]" 1
285 1 191 ALA CA 2 3 U O2 4.830 4.330 5.330 5.070 4.835 5.201 . 0 0 "[ . 1]" 1
286 1 191 ALA CA 2 3 U N3 3.840 3.340 4.340 4.005 3.836 4.100 . 0 0 "[ . 1]" 1
287 1 191 ALA CA 2 3 U C4 4.330 3.830 4.830 4.438 4.312 4.509 . 0 0 "[ . 1]" 1
288 1 191 ALA CA 2 3 U O4 3.920 3.420 4.420 3.999 3.913 4.053 . 0 0 "[ . 1]" 1
289 1 191 ALA CB 2 3 U C2 4.680 4.180 5.180 4.871 4.693 4.974 . 0 0 "[ . 1]" 1
290 1 191 ALA CB 2 3 U O2 4.520 4.020 5.020 4.694 4.455 4.823 . 0 0 "[ . 1]" 1
291 1 191 ALA CB 2 3 U N3 4.100 3.600 4.600 4.277 4.147 4.359 . 0 0 "[ . 1]" 1
292 1 191 ALA CB 2 3 U C4 4.820 4.320 5.320 5.015 4.940 5.069 . 0 0 "[ . 1]" 1
293 1 191 ALA CB 2 3 U O4 4.730 4.230 5.230 4.910 4.842 4.982 . 0 0 "[ . 1]" 1
294 1 191 ALA C 2 3 U C2 4.770 4.270 5.270 4.964 4.767 5.073 . 0 0 "[ . 1]" 1
295 1 191 ALA C 2 3 U O2 4.610 4.110 5.110 4.951 4.699 5.074 . 0 0 "[ . 1]" 1
296 1 191 ALA C 2 3 U N3 3.940 3.440 4.440 4.008 3.837 4.099 . 0 0 "[ . 1]" 1
297 1 191 ALA C 2 3 U C4 4.660 4.160 5.160 4.575 4.429 4.641 . 0 0 "[ . 1]" 1
298 1 191 ALA C 2 3 U O4 4.360 3.860 4.860 4.144 4.033 4.189 . 0 0 "[ . 1]" 1
299 1 191 ALA O 2 3 U C2 3.880 3.380 4.380 4.078 3.879 4.179 . 0 0 "[ . 1]" 1
300 1 191 ALA O 2 3 U O2 3.620 3.120 4.120 4.006 3.759 4.119 . 0 0 "[ . 1]" 1
301 1 191 ALA O 2 3 U N3 3.260 2.760 3.760 3.247 3.098 3.323 . 0 0 "[ . 1]" 1
302 1 191 ALA O 2 3 U C4 4.200 3.700 4.700 4.017 3.891 4.073 . 0 0 "[ . 1]" 1
303 1 191 ALA O 2 3 U O4 4.190 3.690 4.690 3.838 3.758 3.882 . 0 0 "[ . 1]" 1
304 1 8 TYR CE1 2 5 U P 4.890 4.390 5.390 6.292 6.237 6.340 0.950 7 10 [-*****+***] 1
305 1 8 TYR CE1 2 5 U OP1 4.290 3.790 4.790 5.839 5.628 6.136 1.346 6 10 [*****+***-] 1
306 1 8 TYR CE1 2 5 U OP2 4.430 3.930 4.930 5.921 5.891 5.961 1.031 7 10 [**-***+***] 1
307 1 8 TYR CZ 2 5 U P 4.550 4.050 5.050 5.123 5.054 5.194 0.144 9 0 "[ . 1]" 1
308 1 8 TYR CZ 2 5 U OP1 4.160 3.660 4.660 4.677 4.472 4.964 0.304 6 0 "[ . 1]" 1
309 1 8 TYR CZ 2 5 U OP2 4.070 3.570 4.570 4.695 4.650 4.739 0.169 8 0 "[ . 1]" 1
310 1 8 TYR CZ 2 5 U C3' 4.990 4.490 5.490 5.258 5.130 5.542 0.052 6 0 "[ . 1]" 1
311 1 8 TYR CZ 2 5 U O3' 4.740 4.240 5.240 5.032 4.768 5.219 . 0 0 "[ . 1]" 1
312 1 8 TYR CE2 2 5 U O3' 4.680 4.180 5.180 6.128 5.879 6.336 1.156 7 10 [****-*+***] 1
313 1 8 TYR OH 2 5 U P 3.400 2.900 3.900 4.048 3.944 4.121 0.221 7 0 "[ . 1]" 1
314 1 8 TYR OH 2 5 U OP1 3.360 2.860 3.860 3.910 3.769 4.127 0.267 6 0 "[ . 1]" 1
315 1 8 TYR OH 2 5 U OP2 2.860 2.360 3.360 3.556 3.531 3.601 0.241 7 0 "[ . 1]" 1
316 1 8 TYR OH 2 5 U O5' 3.840 3.340 4.340 4.169 3.706 4.414 0.074 2 0 "[ . 1]" 1
317 1 8 TYR OH 2 5 U C5' 4.530 4.030 5.030 4.484 4.053 5.004 . 0 0 "[ . 1]" 1
318 1 8 TYR OH 2 5 U C4' 4.930 4.430 5.430 4.907 4.635 5.274 . 0 0 "[ . 1]" 1
319 1 8 TYR OH 2 5 U C3' 4.050 3.550 4.550 4.177 4.055 4.410 . 0 0 "[ . 1]" 1
320 1 8 TYR OH 2 5 U C2' 4.990 4.490 5.490 5.338 5.249 5.628 0.138 6 0 "[ . 1]" 1
321 1 8 TYR OH 2 5 U O3' 4.170 3.670 4.670 4.231 3.926 4.432 . 0 0 "[ . 1]" 1
322 1 8 TYR HH 2 5 U P 2.780 2.280 3.280 3.350 3.308 3.435 0.155 7 0 "[ . 1]" 1
323 1 8 TYR HH 2 5 U OP1 2.760 2.260 3.260 3.247 3.143 3.350 0.090 6 0 "[ . 1]" 1
324 1 8 TYR HH 2 5 U OP2 2.160 . 2.660 2.768 2.732 2.805 0.145 8 0 "[ . 1]" 1
325 1 8 TYR HH 2 5 U O5' 3.580 3.080 4.080 3.787 3.415 4.008 . 0 0 "[ . 1]" 1
326 1 8 TYR HH 2 5 U C5' 4.410 3.910 4.910 4.259 3.868 4.768 0.042 7 0 "[ . 1]" 1
327 1 8 TYR HH 2 5 U C3' 4.460 3.960 4.960 4.509 4.373 4.669 . 0 0 "[ . 1]" 1
328 1 8 TYR HH 2 5 U O3' 4.700 4.200 5.200 4.674 4.364 4.927 . 0 0 "[ . 1]" 1
329 1 10 GLY CA 2 5 U OP2 4.050 3.550 4.550 4.847 4.668 4.949 0.399 7 0 "[ . 1]" 1
330 1 10 GLY C 2 5 U OP2 4.310 3.810 4.810 5.065 4.837 5.189 0.379 5 0 "[ . 1]" 1
331 1 11 ASN N 2 5 U OP2 4.090 3.590 4.590 4.676 4.371 4.822 0.232 3 0 "[ . 1]" 1
332 1 11 ASN CA 2 5 U OP2 4.930 4.430 5.430 5.452 5.136 5.608 0.178 3 0 "[ . 1]" 1
333 1 11 ASN CB 2 5 U OP2 4.960 4.460 5.460 5.215 4.951 5.374 . 0 0 "[ . 1]" 1
334 1 11 ASN H 2 5 U OP2 3.710 3.210 4.210 4.159 3.822 4.327 0.117 4 0 "[ . 1]" 1
335 1 50 ASP C 2 5 U N3 4.720 4.220 5.220 4.280 4.149 4.499 0.071 5 0 "[ . 1]" 1
336 1 50 ASP O 2 5 U C2 4.340 3.840 4.840 3.911 3.776 4.097 0.064 5 0 "[ . 1]" 1
337 1 50 ASP O 2 5 U O2 4.390 3.890 4.890 3.966 3.803 4.260 0.087 5 0 "[ . 1]" 1
338 1 50 ASP O 2 5 U N3 3.700 3.200 4.200 3.228 3.095 3.386 0.105 5 0 "[ . 1]" 1
339 1 50 ASP O 2 5 U C4 4.280 3.780 4.780 3.886 3.788 4.045 . 0 0 "[ . 1]" 1
340 1 50 ASP O 2 5 U O4 4.240 3.740 4.740 3.863 3.752 4.237 . 0 0 "[ . 1]" 1
341 1 51 LYS N 2 5 U O2 4.980 4.480 5.480 4.565 4.375 4.927 0.105 5 0 "[ . 1]" 1
342 1 51 LYS N 2 5 U N3 4.990 4.490 5.490 4.621 4.498 4.979 . 0 0 "[ . 1]" 1
343 1 51 LYS CA 2 5 U C2' 4.690 4.190 5.190 4.468 4.180 4.736 0.010 6 0 "[ . 1]" 1
344 1 51 LYS CA 2 5 U O2' 4.530 4.030 5.030 4.751 4.473 4.921 . 0 0 "[ . 1]" 1
345 1 51 LYS CA 2 5 U N1 4.640 4.140 5.140 4.442 4.365 4.545 . 0 0 "[ . 1]" 1
346 1 51 LYS CA 2 5 U C2 4.050 3.550 4.550 3.795 3.654 4.087 . 0 0 "[ . 1]" 1
347 1 51 LYS CA 2 5 U O2 3.980 3.480 4.480 3.689 3.496 4.084 . 0 0 "[ . 1]" 1
348 1 51 LYS CA 2 5 U N3 4.210 3.710 4.710 3.960 3.813 4.436 . 0 0 "[ . 1]" 1
349 1 51 LYS CA 2 5 U C4 4.910 4.410 5.410 4.722 4.589 5.080 . 0 0 "[ . 1]" 1
350 1 51 LYS CB 2 5 U C2' 4.470 3.970 4.970 4.341 4.177 4.545 . 0 0 "[ . 1]" 1
351 1 51 LYS CB 2 5 U O2' 3.980 3.480 4.480 4.313 4.141 4.428 . 0 0 "[ . 1]" 1
352 1 51 LYS CB 2 5 U C2 4.850 4.350 5.350 4.710 4.566 5.121 . 0 0 "[ . 1]" 1
353 1 51 LYS CB 2 5 U O2 4.580 4.080 5.080 4.430 4.234 4.976 . 0 0 "[ . 1]" 1
354 1 51 LYS CG 2 5 U C2' 4.970 4.470 5.470 4.692 4.539 4.857 . 0 0 "[ . 1]" 1
355 1 51 LYS CG 2 5 U O2' 4.100 3.600 4.600 4.210 4.029 4.306 . 0 0 "[ . 1]" 1
356 1 51 LYS CG 2 5 U O2 4.630 4.130 5.130 4.470 4.274 5.040 . 0 0 "[ . 1]" 1
357 1 51 LYS CD 2 5 U C2' 4.090 3.590 4.590 3.752 3.619 3.875 . 0 0 "[ . 1]" 1
358 1 51 LYS CD 2 5 U O2' 2.990 2.490 3.490 2.976 2.780 3.085 . 0 0 "[ . 1]" 1
359 1 51 LYS CD 2 5 U C1' 4.720 4.220 5.220 4.513 4.426 4.595 . 0 0 "[ . 1]" 1
360 1 51 LYS CD 2 5 U C2 4.680 4.180 5.180 4.530 4.374 4.995 . 0 0 "[ . 1]" 1
361 1 51 LYS CD 2 5 U O2 3.890 3.390 4.390 3.742 3.535 4.392 0.002 6 0 "[ . 1]" 1
362 1 51 LYS CE 2 5 U C2' 4.990 4.490 5.490 4.689 4.504 4.802 . 0 0 "[ . 1]" 1
363 1 51 LYS CE 2 5 U O2' 3.880 3.380 4.380 3.767 3.511 3.894 . 0 0 "[ . 1]" 1
364 1 51 LYS CE 2 5 U C2 4.930 4.430 5.430 4.876 4.737 5.244 . 0 0 "[ . 1]" 1
365 1 51 LYS CE 2 5 U O2 3.870 3.370 4.370 3.815 3.659 4.336 . 0 0 "[ . 1]" 1
366 1 51 LYS NZ 2 5 U O2' 4.550 4.050 5.050 4.469 4.104 4.623 . 0 0 "[ . 1]" 1
367 1 51 LYS NZ 2 5 U C2 4.280 3.780 4.780 4.236 4.155 4.464 . 0 0 "[ . 1]" 1
368 1 51 LYS NZ 2 5 U O2 3.200 2.700 3.700 3.102 3.005 3.420 . 0 0 "[ . 1]" 1
369 1 51 LYS NZ 2 5 U N3 4.930 4.430 5.430 4.976 4.838 5.367 . 0 0 "[ . 1]" 1
370 1 51 LYS QZ 2 5 U C2' 4.660 4.160 5.160 4.165 3.886 4.330 0.274 6 0 "[ . 1]" 1
371 1 51 LYS QZ 2 5 U O2' . 4.260 4.570 3.769 3.426 3.920 0.834 6 3 "[ .+* -]" 1
372 1 51 LYS QZ 2 5 U C1' 4.390 3.890 4.890 4.032 3.792 4.122 0.098 6 0 "[ . 1]" 1
373 1 51 LYS QZ 2 5 U N1 4.290 3.790 4.790 4.028 3.924 4.088 . 0 0 "[ . 1]" 1
374 1 51 LYS QZ 2 5 U N3 . 4.270 4.470 3.828 3.701 4.177 0.569 8 4 "[ *- . +*1]" 1
375 1 51 LYS C 2 5 U C2' 4.460 3.960 4.960 4.373 4.107 4.646 . 0 0 "[ . 1]" 1
376 1 51 LYS C 2 5 U O2' 4.740 4.240 5.240 5.072 4.835 5.238 . 0 0 "[ . 1]" 1
377 1 51 LYS C 2 5 U C1' 4.900 4.400 5.400 4.824 4.657 5.002 . 0 0 "[ . 1]" 1
378 1 51 LYS C 2 5 U N1 4.220 3.720 4.720 4.080 3.988 4.189 . 0 0 "[ . 1]" 1
379 1 51 LYS C 2 5 U C2 3.960 3.460 4.460 3.743 3.591 4.006 . 0 0 "[ . 1]" 1
380 1 51 LYS C 2 5 U O2 4.330 3.830 4.830 4.113 3.931 4.520 . 0 0 "[ . 1]" 1
381 1 51 LYS C 2 5 U N3 3.930 3.430 4.430 3.676 3.535 4.119 . 0 0 "[ . 1]" 1
382 1 51 LYS C 2 5 U C4 4.220 3.720 4.720 4.002 3.865 4.350 . 0 0 "[ . 1]" 1
383 1 51 LYS C 2 5 U O4 4.760 4.260 5.260 4.523 4.315 4.988 . 0 0 "[ . 1]" 1
384 1 51 LYS C 2 5 U C5 4.490 3.990 4.990 4.327 4.155 4.449 . 0 0 "[ . 1]" 1
385 1 51 LYS C 2 5 U C6 4.470 3.970 4.970 4.349 4.250 4.440 . 0 0 "[ . 1]" 1
386 1 51 LYS O 2 5 U C3' 4.510 4.010 5.010 4.229 3.903 4.653 0.107 6 0 "[ . 1]" 1
387 1 51 LYS O 2 5 U C2' 3.470 2.970 3.970 3.474 3.251 3.735 . 0 0 "[ . 1]" 1
388 1 51 LYS O 2 5 U O2' 4.020 3.520 4.520 4.412 4.221 4.569 0.049 8 0 "[ . 1]" 1
389 1 51 LYS O 2 5 U C1' 3.960 3.460 4.460 3.961 3.863 4.129 . 0 0 "[ . 1]" 1
390 1 51 LYS O 2 5 U N1 3.370 2.870 3.870 3.294 3.207 3.404 . 0 0 "[ . 1]" 1
391 1 51 LYS O 2 5 U C2 3.480 2.980 3.980 3.366 3.235 3.711 . 0 0 "[ . 1]" 1
392 1 51 LYS O 2 5 U O2 4.030 3.530 4.530 3.940 3.787 4.322 . 0 0 "[ . 1]" 1
393 1 51 LYS O 2 5 U N3 3.680 3.180 4.180 3.520 3.369 4.002 . 0 0 "[ . 1]" 1
394 1 51 LYS O 2 5 U C4 3.870 3.370 4.370 3.696 3.507 4.084 . 0 0 "[ . 1]" 1
395 1 51 LYS O 2 5 U O4 4.640 4.140 5.140 4.451 4.207 4.911 . 0 0 "[ . 1]" 1
396 1 51 LYS O 2 5 U C5 3.770 3.270 4.270 3.622 3.418 3.754 . 0 0 "[ . 1]" 1
397 1 51 LYS O 2 5 U C6 3.520 3.020 4.020 3.426 3.308 3.528 . 0 0 "[ . 1]" 1
398 1 52 ASN N 2 5 U C2 4.930 4.430 5.430 4.706 4.549 4.977 . 0 0 "[ . 1]" 1
399 1 52 ASN N 2 5 U N3 4.580 4.080 5.080 4.289 4.142 4.603 . 0 0 "[ . 1]" 1
400 1 52 ASN N 2 5 U C4 4.590 4.090 5.090 4.336 4.254 4.588 . 0 0 "[ . 1]" 1
401 1 52 ASN N 2 5 U O4 4.810 4.310 5.310 4.512 4.353 4.914 . 0 0 "[ . 1]" 1
402 1 52 ASN N 2 5 U C5 4.950 4.450 5.450 4.794 4.674 4.892 . 0 0 "[ . 1]" 1
403 1 52 ASN CA 2 5 U C4 4.680 4.180 5.180 4.423 4.338 4.602 . 0 0 "[ . 1]" 1
404 1 52 ASN CA 2 5 U O4 4.760 4.260 5.260 4.438 4.298 4.755 . 0 0 "[ . 1]" 1
405 1 52 ASN CA 2 5 U C5 4.800 4.300 5.300 4.650 4.573 4.722 . 0 0 "[ . 1]" 1
406 1 52 ASN CB 2 5 U C2 4.980 4.480 5.480 4.738 4.598 5.007 . 0 0 "[ . 1]" 1
407 1 52 ASN CB 2 5 U N3 4.250 3.750 4.750 3.975 3.841 4.205 . 0 0 "[ . 1]" 1
408 1 52 ASN CB 2 5 U C4 3.530 3.030 4.030 3.236 3.147 3.341 . 0 0 "[ . 1]" 1
409 1 52 ASN CB 2 5 U O4 3.480 2.980 3.980 3.168 3.033 3.433 . 0 0 "[ . 1]" 1
410 1 52 ASN CB 2 5 U C5 3.630 3.130 4.130 3.397 3.289 3.484 . 0 0 "[ . 1]" 1
411 1 52 ASN CB 2 5 U C6 4.380 3.880 4.880 4.194 3.985 4.366 . 0 0 "[ . 1]" 1
412 1 52 ASN CG 2 5 U C4 4.390 3.890 4.890 4.099 4.013 4.213 . 0 0 "[ . 1]" 1
413 1 52 ASN CG 2 5 U O4 4.130 3.630 4.630 3.777 3.701 3.922 . 0 0 "[ . 1]" 1
414 1 52 ASN CG 2 5 U C5 4.280 3.780 4.780 4.050 3.891 4.170 . 0 0 "[ . 1]" 1
415 1 52 ASN OD1 2 5 U C4 4.420 3.920 4.920 4.155 4.062 4.269 . 0 0 "[ . 1]" 1
416 1 52 ASN OD1 2 5 U O4 4.230 3.730 4.730 3.912 3.828 4.094 . 0 0 "[ . 1]" 1
417 1 52 ASN OD1 2 5 U C5 3.990 3.490 4.490 3.781 3.616 3.898 . 0 0 "[ . 1]" 1
418 1 52 ASN OD1 2 5 U C6 4.900 4.400 5.400 4.755 4.567 4.933 . 0 0 "[ . 1]" 1
419 1 53 PHE CE2 2 5 U O2' 4.640 4.140 5.140 5.205 5.156 5.330 0.190 6 0 "[ . 1]" 1
420 1 53 PHE CD2 2 5 U C2' 4.650 4.150 5.150 4.871 4.796 4.978 . 0 0 "[ . 1]" 1
421 1 53 PHE CD2 2 5 U O2' 4.580 4.080 5.080 5.108 5.038 5.207 0.127 6 0 "[ . 1]" 1
422 1 81 LYS CB 2 5 U OP2 4.930 4.430 5.430 5.112 5.037 5.191 . 0 0 "[ . 1]" 1
423 1 81 LYS CD 2 5 U P 4.740 4.240 5.240 4.557 4.359 4.829 . 0 0 "[ . 1]" 1
424 1 81 LYS CD 2 5 U OP1 4.460 3.960 4.960 4.377 4.334 4.489 . 0 0 "[ . 1]" 1
425 1 81 LYS CD 2 5 U OP2 4.660 4.160 5.160 4.110 3.956 4.325 0.204 4 0 "[ . 1]" 1
426 1 81 LYS CE 2 5 U P 4.480 3.980 4.980 4.486 4.209 4.913 . 0 0 "[ . 1]" 1
427 1 81 LYS CE 2 5 U OP1 3.810 3.310 4.310 3.922 3.814 4.162 . 0 0 "[ . 1]" 1
428 1 81 LYS CE 2 5 U OP2 4.830 4.330 5.330 4.549 4.354 4.855 . 0 0 "[ . 1]" 1
429 1 81 LYS NZ 2 5 U P 4.020 3.520 4.520 3.819 3.524 4.269 . 0 0 "[ . 1]" 1
430 1 81 LYS NZ 2 5 U OP1 3.540 3.040 4.040 3.397 3.295 3.531 . 0 0 "[ . 1]" 1
431 1 81 LYS NZ 2 5 U OP2 4.680 4.180 5.180 4.240 4.039 4.577 0.141 4 0 "[ . 1]" 1
432 1 81 LYS QZ 2 5 U OP2 . 4.210 4.250 3.295 3.132 3.560 1.078 3 10 [**+*****-*] 1
433 1 81 LYS QZ 2 5 U O5' 4.440 3.940 4.940 4.067 3.798 4.483 0.142 4 0 "[ . 1]" 1
434 1 116 LYS CG 2 4 U O4 4.980 4.480 5.480 5.506 5.312 5.789 0.309 2 0 "[ . 1]" 1
435 1 116 LYS CD 2 4 U N3 4.870 4.370 5.370 5.219 4.866 6.979 1.609 2 1 "[ + . 1]" 1
436 1 116 LYS CD 2 4 U O4 4.240 3.740 4.740 4.728 4.199 6.748 2.008 2 2 "[ +- . 1]" 1
437 1 116 LYS CE 2 4 U O4 4.190 3.690 4.690 4.184 3.264 6.832 2.142 2 2 "[ +- . 1]" 1
438 1 116 LYS NZ 2 4 U N3 4.060 3.560 4.560 4.631 3.672 8.087 3.527 2 2 "[ +- . 1]" 1
439 1 116 LYS NZ 2 4 U C4 4.060 3.560 4.560 4.680 3.419 8.655 4.095 2 2 "[ +- . 1]" 1
440 1 116 LYS NZ 2 4 U O4 3.260 2.760 3.760 3.906 2.439 8.085 4.325 2 2 "[ +- . 1]" 1
441 1 116 LYS QZ 2 4 U C2 4.770 4.270 5.240 4.528 3.744 7.542 2.302 2 3 "[-+* . 1]" 1
442 1 116 LYS QZ 2 4 U O2 4.960 4.460 5.460 4.781 4.099 7.247 1.787 2 1 "[ + . 1]" 1
443 1 116 LYS QZ 2 4 U C5 4.510 4.010 5.010 4.823 3.664 8.611 3.601 2 2 "[ +- . 1]" 1
444 1 145 ASN CG 2 4 U C2 4.910 4.410 5.410 4.951 4.412 6.524 1.114 10 1 "[ . +]" 1
445 1 145 ASN CG 2 4 U O2 3.970 3.470 4.470 3.909 3.443 5.361 0.891 10 1 "[ . +]" 1
446 1 145 ASN OD1 2 4 U C2 4.950 4.450 5.450 4.643 3.498 6.087 0.952 8 3 "[ * + -]" 1
447 1 145 ASN OD1 2 4 U O2 4.190 3.690 4.690 3.714 2.635 4.965 1.055 8 2 "[ - + 1]" 1
448 1 145 ASN OD1 2 4 U N3 4.980 4.480 5.480 5.049 4.016 6.514 1.034 10 2 "[ -. +]" 1
449 1 145 ASN ND2 2 4 U N1 4.960 4.460 5.460 5.850 4.362 8.792 3.332 10 5 "[ ** -*+]" 1
450 1 145 ASN ND2 2 4 U C2 4.010 3.510 4.510 4.894 3.514 7.770 3.260 10 4 "[ *- *+]" 1
451 1 145 ASN ND2 2 4 U O2 3.020 2.520 3.520 3.899 2.625 6.585 3.065 10 4 "[ *- *+]" 1
452 1 145 ASN ND2 2 4 U N3 4.640 4.140 5.140 5.482 4.213 8.345 3.205 10 3 "[ *. -+]" 1
453 1 145 ASN QD 2 4 U C1' 4.340 4.100 4.840 5.191 3.605 8.047 3.207 10 5 "[ ** *-+]" 1
454 1 145 ASN QD 2 4 U N1 . 4.120 4.600 5.136 3.519 8.246 3.646 10 7 "[- *** **+]" 1
455 1 145 ASN QD 2 4 U N3 . 3.990 4.220 4.721 3.287 7.882 3.662 10 8 "[**-*.** *+]" 1
456 1 145 ASN QD 2 4 U C4 4.970 4.470 5.470 5.869 4.392 9.091 3.621 10 3 "[ *. -+]" 1
457 1 147 VAL CB 2 4 U O4' 4.830 4.330 5.330 4.248 4.188 4.318 0.142 7 0 "[ . 1]" 1
458 1 147 VAL CG1 2 4 U C4' 4.550 4.050 5.050 3.712 3.567 3.968 0.483 5 0 "[ . 1]" 1
459 1 147 VAL CG1 2 4 U O4' 4.580 4.080 5.080 3.876 3.799 3.973 0.281 5 0 "[ . 1]" 1
460 1 147 VAL CG2 2 4 U C4' 4.590 4.090 5.090 4.090 4.004 4.184 0.086 7 0 "[ . 1]" 1
461 1 147 VAL CG2 2 4 U C1' 4.150 3.650 4.650 3.939 3.566 4.168 0.084 1 0 "[ . 1]" 1
462 1 147 VAL CG2 2 4 U O4' 3.850 3.350 4.350 3.352 3.291 3.457 0.059 7 0 "[ . 1]" 1
463 1 147 VAL CG2 2 4 U N1 4.870 4.370 5.370 4.546 4.364 4.702 0.006 8 0 "[ . 1]" 1
464 1 147 VAL CG2 2 4 U O2 4.680 4.180 5.180 4.672 4.528 4.895 . 0 0 "[ . 1]" 1
465 1 158 TYR CE1 2 4 U C5' 4.550 4.050 5.050 5.599 5.022 6.092 1.042 3 7 "[**+ ** -*]" 1
466 1 158 TYR CE1 2 4 U C4' 4.550 4.050 5.050 5.959 5.173 6.526 1.476 3 8 "[**+-** **]" 1
467 1 158 TYR CE1 2 4 U C1' 4.820 4.320 5.320 6.726 5.668 7.514 2.194 3 8 "[**+*** -*]" 1
468 1 158 TYR CE1 2 4 U O4' 3.780 3.280 4.280 5.514 4.488 6.212 1.932 3 8 "[**+*** -*]" 1
469 1 158 TYR CZ 2 4 U O5' 4.930 4.430 5.430 4.792 4.383 5.748 0.318 8 0 "[ . 1]" 1
470 1 158 TYR CZ 2 4 U C5' 4.160 3.660 4.660 4.792 4.541 5.496 0.836 8 1 "[ . + 1]" 1
471 1 158 TYR CZ 2 4 U C4' 4.400 3.900 4.900 5.166 4.886 5.932 1.032 8 2 "[ . -+ 1]" 1
472 1 158 TYR CZ 2 4 U O4' 4.060 3.560 4.560 4.666 4.243 5.606 1.046 8 2 "[ . -+ 1]" 1
473 1 158 TYR OH 2 4 U O5' 4.020 3.520 4.520 3.709 3.180 5.171 0.651 8 1 "[ . + 1]" 1
474 1 158 TYR OH 2 4 U C5' 3.010 2.510 3.510 3.622 3.236 4.773 1.263 8 2 "[ . -+ 1]" 1
475 1 158 TYR OH 2 4 U C4' 3.310 2.810 3.810 4.244 3.808 5.449 1.639 8 3 "[ - . *+ 1]" 1
476 1 158 TYR OH 2 4 U C3' 4.820 4.320 5.320 5.771 5.332 6.999 1.679 8 3 "[ - . *+ 1]" 1
477 1 158 TYR OH 2 4 U C1' 4.690 4.190 5.190 5.353 4.608 6.729 1.539 8 3 "[ - . *+ 1]" 1
478 1 158 TYR OH 2 4 U O4' 3.350 2.850 3.850 4.028 3.341 5.441 1.591 8 3 "[ - . *+ 1]" 1
479 1 158 TYR HH 2 4 U O5' 4.430 3.930 4.930 3.756 2.674 4.770 1.256 10 2 "[ .- +]" 1
480 1 158 TYR HH 2 4 U C5' 3.310 2.810 3.810 3.525 3.091 4.401 0.591 7 1 "[ . + 1]" 1
481 1 158 TYR HH 2 4 U C4' 3.800 3.300 4.300 4.184 3.591 5.161 0.861 7 2 "[ . +- 1]" 1
482 1 158 TYR HH 2 4 U O4' 4.120 3.620 4.620 4.140 3.324 5.346 0.726 7 1 "[ . + 1]" 1
483 1 160 PHE CB 2 4 U C2 4.970 4.470 5.470 5.028 4.825 5.171 . 0 0 "[ . 1]" 1
484 1 160 PHE CB 2 4 U O2 4.940 4.440 5.440 4.915 4.709 5.079 . 0 0 "[ . 1]" 1
485 1 160 PHE CB 2 4 U N3 4.440 3.940 4.940 4.555 4.437 4.648 . 0 0 "[ . 1]" 1
486 1 160 PHE CB 2 4 U O4 4.970 4.470 5.470 5.187 5.044 5.305 . 0 0 "[ . 1]" 1
487 1 160 PHE CG 2 4 U N1 4.860 4.360 5.360 5.085 4.856 5.247 . 0 0 "[ . 1]" 1
488 1 160 PHE CG 2 4 U C2 4.100 3.600 4.600 4.266 4.116 4.407 . 0 0 "[ . 1]" 1
489 1 160 PHE CG 2 4 U O2 4.360 3.860 4.860 4.480 4.362 4.636 . 0 0 "[ . 1]" 1
490 1 160 PHE CG 2 4 U N3 3.610 3.110 4.110 3.721 3.640 3.790 . 0 0 "[ . 1]" 1
491 1 160 PHE CG 2 4 U C4 3.980 3.480 4.480 4.117 3.982 4.228 . 0 0 "[ . 1]" 1
492 1 160 PHE CG 2 4 U O4 4.110 3.610 4.610 4.183 4.074 4.276 . 0 0 "[ . 1]" 1
493 1 160 PHE CG 2 4 U C5 4.790 4.290 5.290 4.994 4.798 5.166 . 0 0 "[ . 1]" 1
494 1 160 PHE CD1 2 4 U C2 4.580 4.080 5.080 4.346 3.441 4.940 0.639 8 2 "[ - . + 1]" 1
495 1 160 PHE CD1 2 4 U N3 3.810 3.310 4.310 3.781 3.334 4.137 . 0 0 "[ . 1]" 1
496 1 160 PHE CD1 2 4 U C4 3.680 3.180 4.180 3.951 3.793 4.151 . 0 0 "[ . 1]" 1
497 1 160 PHE CD1 2 4 U O4 3.560 3.060 4.060 3.980 3.657 4.369 0.309 3 0 "[ . 1]" 1
498 1 160 PHE CD1 2 4 U C5 4.400 3.900 4.900 4.696 4.276 5.030 0.130 10 0 "[ . 1]" 1
499 1 160 PHE CE1 2 4 U N1 4.650 4.150 5.150 4.559 3.446 5.247 0.704 8 1 "[ . + 1]" 1
500 1 160 PHE CE1 2 4 U C2 4.470 3.970 4.970 4.275 3.380 4.876 0.590 3 2 "[ + . - 1]" 1
501 1 160 PHE CE1 2 4 U N3 3.810 3.310 4.310 3.723 3.236 4.075 0.074 3 0 "[ . 1]" 1
502 1 160 PHE CE1 2 4 U C4 3.350 2.850 3.850 3.502 3.365 3.685 . 0 0 "[ . 1]" 1
503 1 160 PHE CE1 2 4 U O4 3.420 2.920 3.920 3.615 3.206 4.018 0.098 5 0 "[ . 1]" 1
504 1 160 PHE CE1 2 4 U C5 3.640 3.140 4.140 3.894 3.439 4.237 0.097 10 0 "[ . 1]" 1
505 1 160 PHE CE1 2 4 U C6 4.260 3.760 4.760 4.384 3.461 4.943 0.299 8 0 "[ . 1]" 1
506 1 160 PHE CZ 2 4 U C1' 4.650 4.150 5.150 5.288 5.119 5.487 0.337 4 0 "[ . 1]" 1
507 1 160 PHE CZ 2 4 U O4' 4.490 3.990 4.990 5.259 5.056 5.419 0.429 4 0 "[ . 1]" 1
508 1 160 PHE CZ 2 4 U N1 3.730 3.230 4.230 4.193 4.070 4.335 0.105 4 0 "[ . 1]" 1
509 1 160 PHE CZ 2 4 U C2 3.830 3.330 4.330 4.116 3.943 4.234 . 0 0 "[ . 1]" 1
510 1 160 PHE CZ 2 4 U O2 4.620 4.120 5.120 4.935 4.676 5.105 . 0 0 "[ . 1]" 1
511 1 160 PHE CZ 2 4 U N3 3.600 3.100 4.100 3.593 3.487 3.733 . 0 0 "[ . 1]" 1
512 1 160 PHE CZ 2 4 U C4 3.340 2.840 3.840 3.186 3.133 3.271 . 0 0 "[ . 1]" 1
513 1 160 PHE CZ 2 4 U O4 3.870 3.370 4.370 3.450 3.306 3.568 0.064 4 0 "[ . 1]" 1
514 1 160 PHE CZ 2 4 U C5 3.230 2.730 3.730 3.323 3.153 3.443 . 0 0 "[ . 1]" 1
515 1 160 PHE CZ 2 4 U C6 3.430 2.930 3.930 3.823 3.622 3.957 0.027 2 0 "[ . 1]" 1
516 1 160 PHE CE2 2 4 U C1' 4.010 3.510 4.510 5.174 4.171 6.548 2.038 4 4 "[ *+* - 1]" 1
517 1 160 PHE CE2 2 4 U O4' 3.990 3.490 4.490 5.246 4.250 6.649 2.159 4 4 "[ *+* - 1]" 1
518 1 160 PHE CE2 2 4 U N1 3.320 2.820 3.820 4.151 3.319 5.283 1.463 4 4 "[ *+* - 1]" 1
519 1 160 PHE CE2 2 4 U C2 3.230 2.730 3.730 3.907 3.099 4.875 1.145 4 4 "[ -+* * 1]" 1
520 1 160 PHE CE2 2 4 U O2 3.710 3.210 4.210 4.567 3.580 5.627 1.417 4 4 "[ -+* * 1]" 1
521 1 160 PHE CE2 2 4 U N3 3.360 2.860 3.860 3.488 3.017 3.957 0.097 4 0 "[ . 1]" 1
522 1 160 PHE CE2 2 4 U C4 3.650 3.150 4.150 3.375 3.253 3.456 . 0 0 "[ . 1]" 1
523 1 160 PHE CE2 2 4 U O4 4.380 3.880 4.880 3.641 3.139 4.004 0.741 4 4 "[ -+* * 1]" 1
524 1 160 PHE CE2 2 4 U C5 3.720 3.220 4.220 3.701 3.300 4.110 . 0 0 "[ . 1]" 1
525 1 160 PHE CE2 2 4 U C6 3.560 3.060 4.060 4.057 3.328 4.923 0.863 4 4 "[ *+* - 1]" 1
526 1 160 PHE CD2 2 4 U C1' 4.710 4.210 5.210 5.594 4.640 6.890 1.680 4 4 "[ *+* - 1]" 1
527 1 160 PHE CD2 2 4 U O4' 4.990 4.490 5.490 5.874 5.073 7.103 1.613 4 4 "[ *+* - 1]" 1
528 1 160 PHE CD2 2 4 U N1 3.980 3.480 4.480 4.630 3.826 5.676 1.196 4 4 "[ *+* - 1]" 1
529 1 160 PHE CD2 2 4 U C2 3.390 2.890 3.890 3.985 3.328 4.958 1.068 4 4 "[ *+* - 1]" 1
530 1 160 PHE CD2 2 4 U O2 3.550 3.050 4.050 4.318 3.422 5.450 1.400 4 4 "[ -+* * 1]" 1
531 1 160 PHE CD2 2 4 U N3 3.370 2.870 3.870 3.551 3.171 4.042 0.172 4 0 "[ . 1]" 1
532 1 160 PHE CD2 2 4 U C4 3.950 3.450 4.450 3.839 3.708 3.949 . 0 0 "[ . 1]" 1
533 1 160 PHE CD2 2 4 U O4 4.480 3.980 4.980 4.005 3.523 4.332 0.457 8 0 "[ . 1]" 1
534 1 160 PHE CD2 2 4 U C5 4.480 3.980 4.980 4.539 4.191 4.910 . 0 0 "[ . 1]" 1
535 1 160 PHE CD2 2 4 U C6 4.470 3.970 4.970 4.869 4.205 5.624 0.654 4 3 "[ *+- 1]" 1
536 1 191 ALA CB 2 4 U O4 4.370 3.870 4.870 4.898 4.788 4.987 0.117 1 0 "[ . 1]" 1
537 1 8 TYR CB 2 6 U C1' 4.870 4.370 5.370 4.733 4.557 4.802 . 0 0 "[ . 1]" 1
538 1 8 TYR CB 2 6 U N1 4.310 3.810 4.810 4.172 4.105 4.222 . 0 0 "[ . 1]" 1
539 1 8 TYR CB 2 6 U C2 3.820 3.320 4.320 3.638 3.553 3.848 . 0 0 "[ . 1]" 1
540 1 8 TYR CB 2 6 U O2 3.960 3.460 4.460 3.680 3.522 3.919 . 0 0 "[ . 1]" 1
541 1 8 TYR CB 2 6 U N3 3.850 3.350 4.350 3.781 3.615 4.152 . 0 0 "[ . 1]" 1
542 1 8 TYR CB 2 6 U C4 4.400 3.900 4.900 4.436 4.229 4.740 . 0 0 "[ . 1]" 1
543 1 8 TYR CB 2 6 U O4 4.910 4.410 5.410 5.025 4.794 5.424 0.014 7 0 "[ . 1]" 1
544 1 8 TYR CB 2 6 U C5 4.860 4.360 5.360 4.881 4.703 4.981 . 0 0 "[ . 1]" 1
545 1 8 TYR CB 2 6 U C6 4.800 4.300 5.300 4.750 4.631 4.852 . 0 0 "[ . 1]" 1
546 1 8 TYR CG 2 6 U C1' 4.320 3.820 4.820 4.338 4.149 4.407 . 0 0 "[ . 1]" 1
547 1 8 TYR CG 2 6 U O4' 4.720 4.220 5.220 4.568 4.472 4.631 . 0 0 "[ . 1]" 1
548 1 8 TYR CG 2 6 U N1 3.730 3.230 4.230 3.744 3.680 3.803 . 0 0 "[ . 1]" 1
549 1 8 TYR CG 2 6 U C2 3.720 3.220 4.220 3.691 3.622 3.829 . 0 0 "[ . 1]" 1
550 1 8 TYR CG 2 6 U O2 4.230 3.730 4.730 4.128 4.002 4.297 . 0 0 "[ . 1]" 1
551 1 8 TYR CG 2 6 U N3 3.790 3.290 4.290 3.830 3.688 4.091 . 0 0 "[ . 1]" 1
552 1 8 TYR CG 2 6 U C4 3.960 3.460 4.460 4.090 3.885 4.295 . 0 0 "[ . 1]" 1
553 1 8 TYR CG 2 6 U O4 4.600 4.100 5.100 4.771 4.549 5.055 . 0 0 "[ . 1]" 1
554 1 8 TYR CG 2 6 U C5 4.000 3.500 4.500 4.133 3.938 4.255 . 0 0 "[ . 1]" 1
555 1 8 TYR CG 2 6 U C6 3.890 3.390 4.390 3.965 3.804 4.101 . 0 0 "[ . 1]" 1
556 1 8 TYR CD1 2 6 U N1 4.260 3.760 4.760 3.523 3.429 3.572 0.331 6 0 "[ . 1]" 1
557 1 8 TYR CD1 2 6 U C2 4.330 3.830 4.830 3.898 3.816 4.076 0.014 3 0 "[ . 1]" 1
558 1 8 TYR CD1 2 6 U N3 4.010 3.510 4.510 4.415 4.277 4.663 0.153 7 0 "[ . 1]" 1
559 1 8 TYR CD1 2 6 U C4 3.710 3.210 4.210 4.681 4.493 4.854 0.644 7 3 "[ *. + -1]" 1
560 1 8 TYR CD1 2 6 U O4 4.090 3.590 4.590 5.574 5.377 5.799 1.209 7 10 [**-***+***] 1
561 1 8 TYR CD1 2 6 U C5 3.700 3.200 4.200 4.340 4.139 4.475 0.275 9 0 "[ . 1]" 1
562 1 8 TYR CD1 2 6 U C6 3.980 3.480 4.480 3.778 3.572 3.919 . 0 0 "[ . 1]" 1
563 1 8 TYR CE1 2 6 U N1 4.500 4.000 5.000 3.920 3.816 3.992 0.184 6 0 "[ . 1]" 1
564 1 8 TYR CE1 2 6 U C2 4.940 4.440 5.440 4.646 4.590 4.747 . 0 0 "[ . 1]" 1
565 1 8 TYR CE1 2 6 U N3 4.680 4.180 5.180 5.086 4.981 5.228 0.048 7 0 "[ . 1]" 1
566 1 8 TYR CE1 2 6 U C4 4.090 3.590 4.590 5.024 4.864 5.174 0.584 4 3 "[ +. - *1]" 1
567 1 8 TYR CE1 2 6 U O4 4.500 4.000 5.000 5.901 5.730 6.082 1.082 4 10 [**-+******] 1
568 1 8 TYR CE1 2 6 U C5 3.610 3.110 4.110 4.327 4.093 4.503 0.393 9 0 "[ . 1]" 1
569 1 8 TYR CE1 2 6 U C6 3.860 3.360 4.360 3.751 3.516 3.917 . 0 0 "[ . 1]" 1
570 1 8 TYR CZ 2 6 U C1' 4.700 4.200 5.200 4.938 4.779 5.008 . 0 0 "[ . 1]" 1
571 1 8 TYR CZ 2 6 U O4' 4.290 3.790 4.790 4.389 4.262 4.464 . 0 0 "[ . 1]" 1
572 1 8 TYR CZ 2 6 U N1 4.250 3.750 4.750 4.464 4.336 4.531 . 0 0 "[ . 1]" 1
573 1 8 TYR CZ 2 6 U C4 4.630 4.130 5.130 4.832 4.690 4.961 . 0 0 "[ . 1]" 1
574 1 8 TYR CZ 2 6 U C5 3.820 3.320 4.320 4.095 3.849 4.290 . 0 0 "[ . 1]" 1
575 1 8 TYR CZ 2 6 U C6 3.630 3.130 4.130 3.907 3.662 4.073 . 0 0 "[ . 1]" 1
576 1 8 TYR CE2 2 6 U C4' 4.540 4.040 5.040 6.546 6.399 6.606 1.566 1 10 [+**-******] 1
577 1 8 TYR CE2 2 6 U C1' 3.810 3.310 4.310 5.438 5.247 5.518 1.208 1 10 [+*****-***] 1
578 1 8 TYR CE2 2 6 U O4' 3.430 2.930 3.930 5.200 5.060 5.268 1.338 1 10 [+**-******] 1
579 1 8 TYR CE2 2 6 U N1 3.710 3.210 4.210 4.641 4.485 4.705 0.495 5 0 "[ . 1]" 1
580 1 8 TYR CE2 2 6 U C2 4.500 4.000 5.000 4.993 4.947 5.037 0.037 10 0 "[ . 1]" 1
581 1 8 TYR CE2 2 6 U N3 4.930 4.430 5.430 4.763 4.692 4.847 . 0 0 "[ . 1]" 1
582 1 8 TYR CE2 2 6 U C4 4.830 4.330 5.330 4.263 4.114 4.378 0.216 3 0 "[ . 1]" 1
583 1 8 TYR CE2 2 6 U C5 4.100 3.600 4.600 3.867 3.645 4.051 . 0 0 "[ . 1]" 1
584 1 8 TYR CE2 2 6 U C6 3.510 3.010 4.010 4.081 3.841 4.242 0.232 5 0 "[ . 1]" 1
585 1 8 TYR CD2 2 6 U C4' 4.800 4.300 5.300 6.665 6.537 6.729 1.429 3 10 [**+-******] 1
586 1 8 TYR CD2 2 6 U C1' 3.570 3.070 4.070 5.169 4.967 5.240 1.170 2 10 [*+****-***] 1
587 1 8 TYR CD2 2 6 U O4' 3.700 3.200 4.200 5.268 5.147 5.319 1.119 1 10 [+**-******] 1
588 1 8 TYR CD2 2 6 U N1 3.410 2.910 3.910 4.305 4.176 4.371 0.461 5 0 "[ . 1]" 1
589 1 8 TYR CD2 2 6 U C2 3.820 3.320 4.320 4.301 4.236 4.351 0.031 10 0 "[ . 1]" 1
590 1 8 TYR CD2 2 6 U O2 4.290 3.790 4.790 4.991 4.878 5.081 0.291 6 0 "[ . 1]" 1
591 1 8 TYR CD2 2 6 U N3 4.290 3.790 4.790 4.036 3.935 4.166 . 0 0 "[ . 1]" 1
592 1 8 TYR CD2 2 6 U C4 4.510 4.010 5.010 3.851 3.665 3.955 0.345 3 0 "[ . 1]" 1
593 1 8 TYR CD2 2 6 U C5 4.170 3.670 4.670 3.879 3.695 4.033 . 0 0 "[ . 1]" 1
594 1 8 TYR CD2 2 6 U C6 3.640 3.140 4.140 4.100 3.924 4.247 0.107 5 0 "[ . 1]" 1
595 1 8 TYR OH 2 6 U O4' 4.750 4.250 5.250 4.924 4.792 5.003 . 0 0 "[ . 1]" 1
596 1 8 TYR OH 2 6 U C5 4.460 3.960 4.960 4.732 4.489 4.940 . 0 0 "[ . 1]" 1
597 1 8 TYR OH 2 6 U C6 4.270 3.770 4.770 4.562 4.299 4.733 . 0 0 "[ . 1]" 1
598 1 8 TYR HH 2 6 U C5 4.580 4.080 5.080 4.870 4.540 5.043 . 0 0 "[ . 1]" 1
599 1 8 TYR HH 2 6 U C6 4.660 4.160 5.160 4.953 4.672 5.093 . 0 0 "[ . 1]" 1
600 1 51 LYS CD 2 6 U OP1 4.620 4.120 5.120 6.319 3.269 7.276 2.156 4 10 [***+**-***] 1
601 1 53 PHE CG 2 6 U O4' 4.970 4.470 5.470 5.019 4.885 5.189 . 0 0 "[ . 1]" 1
602 1 53 PHE CD1 2 6 U C4' 4.960 4.460 5.460 5.094 4.913 5.196 . 0 0 "[ . 1]" 1
603 1 53 PHE CD1 2 6 U O4' 4.890 4.390 5.390 4.857 4.716 5.040 . 0 0 "[ . 1]" 1
604 1 53 PHE CE1 2 6 U C4' 4.490 3.990 4.990 4.569 4.338 4.645 . 0 0 "[ . 1]" 1
605 1 53 PHE CE1 2 6 U O4' 4.780 4.280 5.280 4.669 4.520 4.851 . 0 0 "[ . 1]" 1
606 1 53 PHE CZ 2 6 U C5' 4.360 3.860 4.860 4.655 4.147 4.877 0.017 6 0 "[ . 1]" 1
607 1 53 PHE CZ 2 6 U C4' 4.100 3.600 4.600 4.166 3.944 4.291 . 0 0 "[ . 1]" 1
608 1 53 PHE CZ 2 6 U O4' 4.740 4.240 5.240 4.640 4.492 4.807 . 0 0 "[ . 1]" 1
609 1 53 PHE CZ 2 6 U O3' 4.920 4.420 5.420 4.917 4.703 5.286 . 0 0 "[ . 1]" 1
610 1 53 PHE CE2 2 6 U C5' 4.050 3.550 4.550 4.405 3.927 4.623 0.073 6 0 "[ . 1]" 1
611 1 53 PHE CE2 2 6 U C4' 4.240 3.740 4.740 4.347 4.194 4.544 . 0 0 "[ . 1]" 1
612 1 53 PHE CE2 2 6 U O4' 4.800 4.300 5.300 4.798 4.658 4.953 . 0 0 "[ . 1]" 1
613 1 53 PHE CD2 2 6 U C5' 4.540 4.040 5.040 4.888 4.497 5.076 0.036 6 0 "[ . 1]" 1
614 1 53 PHE CD2 2 6 U C4' 4.740 4.240 5.240 4.896 4.787 5.107 . 0 0 "[ . 1]" 1
615 1 53 PHE CD2 2 6 U O4' 4.910 4.410 5.410 4.981 4.847 5.138 . 0 0 "[ . 1]" 1
616 1 55 PHE CE1 2 6 U O2' 4.590 4.090 5.090 4.524 3.929 4.654 0.161 7 0 "[ . 1]" 1
617 1 55 PHE CE1 2 6 U O2 4.280 3.780 4.780 4.373 4.190 4.858 0.078 7 0 "[ . 1]" 1
618 1 55 PHE CZ 2 6 U C2' 4.480 3.980 4.980 4.431 4.072 4.531 . 0 0 "[ . 1]" 1
619 1 55 PHE CZ 2 6 U O2' 3.520 3.020 4.020 3.876 3.202 4.011 . 0 0 "[ . 1]" 1
620 1 55 PHE CZ 2 6 U C1' 4.130 3.630 4.630 3.752 3.682 3.843 . 0 0 "[ . 1]" 1
621 1 55 PHE CZ 2 6 U O4' 4.990 4.490 5.490 4.547 4.461 4.638 0.029 1 0 "[ . 1]" 1
622 1 55 PHE CZ 2 6 U N1 4.690 4.190 5.190 4.372 4.257 4.538 . 0 0 "[ . 1]" 1
623 1 55 PHE CZ 2 6 U C2 4.380 3.880 4.880 4.119 3.982 4.503 . 0 0 "[ . 1]" 1
624 1 55 PHE CZ 2 6 U O2 3.640 3.140 4.140 3.334 3.154 3.844 . 0 0 "[ . 1]" 1
625 1 55 PHE CE2 2 6 U C4' 4.960 4.460 5.460 6.445 6.257 6.582 1.122 5 10 [****+*-***] 1
626 1 55 PHE CE2 2 6 U C2' 4.830 4.330 5.330 5.591 5.197 5.706 0.376 5 0 "[ . 1]" 1
627 1 55 PHE CE2 2 6 U O2' 4.100 3.600 4.600 4.839 4.151 5.000 0.400 5 0 "[ . 1]" 1
628 1 55 PHE CE2 2 6 U C1' 4.310 3.810 4.810 4.979 4.918 5.057 0.247 4 0 "[ . 1]" 1
629 1 55 PHE CE2 2 6 U O4' 4.800 4.300 5.300 5.872 5.793 5.952 0.652 7 9 "[ *****+*-*]" 1
630 1 55 PHE CE2 2 6 U O2 4.600 4.100 5.100 3.893 3.730 4.393 0.370 5 0 "[ . 1]" 1
631 1 83 ARG CA 2 6 U O4 4.360 3.860 4.860 4.525 4.359 4.852 . 0 0 "[ . 1]" 1
632 1 83 ARG CB 2 6 U N3 4.070 3.570 4.570 4.152 4.065 4.214 . 0 0 "[ . 1]" 1
633 1 83 ARG CB 2 6 U C4 3.660 3.160 4.160 3.828 3.752 3.918 . 0 0 "[ . 1]" 1
634 1 83 ARG CB 2 6 U O4 2.890 2.390 3.390 3.096 2.938 3.371 . 0 0 "[ . 1]" 1
635 1 83 ARG CB 2 6 U C5 4.710 4.210 5.210 4.900 4.792 4.964 . 0 0 "[ . 1]" 1
636 1 83 ARG CG 2 6 U N3 4.810 4.310 5.310 5.067 4.937 5.137 . 0 0 "[ . 1]" 1
637 1 83 ARG CG 2 6 U C4 3.990 3.490 4.490 4.360 4.291 4.435 . 0 0 "[ . 1]" 1
638 1 83 ARG CG 2 6 U O4 3.040 2.540 3.540 3.491 3.381 3.567 0.027 5 0 "[ . 1]" 1
639 1 83 ARG CG 2 6 U C5 4.760 4.260 5.260 5.153 5.024 5.235 . 0 0 "[ . 1]" 1
640 1 83 ARG CD 2 6 U O4 3.900 3.400 4.400 4.363 4.294 4.429 0.029 5 0 "[ . 1]" 1
641 1 83 ARG HH11 2 6 U O4 4.570 4.070 5.070 4.965 4.702 5.079 0.009 5 0 "[ . 1]" 1
642 1 83 ARG C 2 6 U N3 4.980 4.480 5.480 4.861 4.758 5.041 . 0 0 "[ . 1]" 1
643 1 83 ARG C 2 6 U O4 4.740 4.240 5.240 4.816 4.643 5.248 0.008 7 0 "[ . 1]" 1
644 1 84 ARG N 2 6 U O4 4.900 4.400 5.400 4.766 4.628 5.211 . 0 0 "[ . 1]" 1
645 1 84 ARG C 2 6 U C2 4.880 4.380 5.380 4.522 4.434 4.598 . 0 0 "[ . 1]" 1
646 1 84 ARG C 2 6 U O2 4.520 4.020 5.020 4.108 4.020 4.175 . 0 0 "[ . 1]" 1
647 1 84 ARG C 2 6 U N3 4.340 3.840 4.840 4.022 3.895 4.294 . 0 0 "[ . 1]" 1
648 1 84 ARG O 2 6 U C2 3.870 3.370 4.370 3.657 3.583 3.728 . 0 0 "[ . 1]" 1
649 1 84 ARG O 2 6 U O2 3.720 3.220 4.220 3.495 3.278 3.592 . 0 0 "[ . 1]" 1
650 1 84 ARG O 2 6 U N3 3.170 2.670 3.670 2.962 2.841 3.172 . 0 0 "[ . 1]" 1
651 1 84 ARG O 2 6 U C4 4.040 3.540 4.540 3.889 3.746 4.236 . 0 0 "[ . 1]" 1
652 1 84 ARG O 2 6 U O4 3.970 3.470 4.470 3.874 3.717 4.368 . 0 0 "[ . 1]" 1
653 1 84 ARG H 2 6 U O4 4.760 4.260 5.260 4.499 4.351 4.891 . 0 0 "[ . 1]" 1
654 1 85 PRO N 2 6 U O2 4.490 3.990 4.990 4.005 3.928 4.073 0.062 8 0 "[ . 1]" 1
655 1 85 PRO N 2 6 U N3 4.950 4.450 5.450 4.625 4.499 4.967 . 0 0 "[ . 1]" 1
656 1 85 PRO CA 2 6 U C2 4.340 3.840 4.840 4.114 4.029 4.295 . 0 0 "[ . 1]" 1
657 1 85 PRO CA 2 6 U O2 3.440 2.940 3.940 3.151 3.093 3.224 . 0 0 "[ . 1]" 1
658 1 85 PRO CA 2 6 U N3 4.470 3.970 4.970 4.355 4.246 4.717 . 0 0 "[ . 1]" 1
659 1 85 PRO CB 2 6 U O2 4.450 3.950 4.950 4.253 4.184 4.436 . 0 0 "[ . 1]" 1
660 1 85 PRO C 2 6 U C2 4.330 3.830 4.830 4.207 4.145 4.287 . 0 0 "[ . 1]" 1
661 1 85 PRO C 2 6 U O2 3.520 3.020 4.020 3.423 3.301 3.524 . 0 0 "[ . 1]" 1
662 1 85 PRO C 2 6 U N3 4.360 3.860 4.860 4.336 4.244 4.586 . 0 0 "[ . 1]" 1
663 1 85 PRO O 2 6 U O2 4.530 4.030 5.030 4.287 4.063 4.414 . 0 0 "[ . 1]" 1
664 1 85 PRO O 2 6 U N3 4.890 4.390 5.390 4.637 4.547 4.800 . 0 0 "[ . 1]" 1
665 1 86 HIS N 2 6 U O2' 4.340 3.840 4.840 3.957 3.844 4.105 . 0 0 "[ . 1]" 1
666 1 86 HIS N 2 6 U C2 3.920 3.420 4.420 4.159 4.115 4.252 . 0 0 "[ . 1]" 1
667 1 86 HIS N 2 6 U O2 3.030 2.530 3.530 3.344 3.232 3.438 . 0 0 "[ . 1]" 1
668 1 86 HIS N 2 6 U N3 4.240 3.740 4.740 4.589 4.512 4.813 0.073 7 0 "[ . 1]" 1
669 1 86 HIS CA 2 6 U O2' 4.890 4.390 5.390 4.404 4.282 4.540 0.108 8 0 "[ . 1]" 1
670 1 86 HIS CA 2 6 U C2 4.570 4.070 5.070 4.899 4.858 4.935 . 0 0 "[ . 1]" 1
671 1 86 HIS CA 2 6 U O2 3.910 3.410 4.410 4.334 4.113 4.453 0.043 5 0 "[ . 1]" 1
672 1 86 HIS CA 2 6 U N3 4.810 4.310 5.310 5.219 5.142 5.327 0.017 7 0 "[ . 1]" 1
673 1 86 HIS CB 2 6 U C2' 4.310 3.810 4.810 4.248 4.105 4.382 . 0 0 "[ . 1]" 1
674 1 86 HIS CB 2 6 U O2' 4.090 3.590 4.590 3.607 3.526 3.909 0.064 3 0 "[ . 1]" 1
675 1 86 HIS CB 2 6 U C2 4.410 3.910 4.910 4.614 4.403 4.862 . 0 0 "[ . 1]" 1
676 1 86 HIS CB 2 6 U O2 3.850 3.350 4.350 4.260 4.096 4.406 0.056 10 0 "[ . 1]" 1
677 1 86 HIS CB 2 6 U N3 4.930 4.430 5.430 5.104 4.838 5.425 . 0 0 "[ . 1]" 1
678 1 86 HIS H 2 6 U C2' 4.260 3.760 4.760 4.405 4.053 4.532 . 0 0 "[ . 1]" 1
679 1 86 HIS H 2 6 U O2' 3.460 2.960 3.960 3.260 3.098 3.414 . 0 0 "[ . 1]" 1
680 1 86 HIS H 2 6 U C1' 4.770 4.270 5.270 4.886 4.814 4.949 . 0 0 "[ . 1]" 1
681 1 86 HIS H 2 6 U N1 4.620 4.120 5.120 4.889 4.803 5.050 . 0 0 "[ . 1]" 1
682 1 86 HIS H 2 6 U C2 3.560 3.060 4.060 4.018 3.958 4.186 0.126 7 0 "[ . 1]" 1
683 1 86 HIS H 2 6 U O2 2.500 . 3.000 3.048 2.984 3.127 0.127 8 0 "[ . 1]" 1
684 1 86 HIS H 2 6 U N3 4.190 3.690 4.690 4.720 4.630 4.998 0.308 7 0 "[ . 1]" 1
685 1 87 ASP H 2 6 U O2 4.970 4.470 5.470 5.324 5.137 5.476 0.006 5 0 "[ . 1]" 1
686 1 6 ARG CD 2 7 U O2 4.580 4.080 5.080 4.152 4.059 4.225 0.021 8 0 "[ . 1]" 1
687 1 6 ARG CZ 2 7 U O2 4.540 4.040 5.040 4.082 4.030 4.193 0.010 10 0 "[ . 1]" 1
688 1 6 ARG NH1 2 7 U C2 4.490 3.990 4.990 4.086 4.020 4.202 . 0 0 "[ . 1]" 1
689 1 6 ARG NH1 2 7 U O2 3.300 2.800 3.800 2.883 2.818 3.001 . 0 0 "[ . 1]" 1
690 1 6 ARG HH12 2 7 U C2' 4.950 4.450 5.450 4.503 4.378 4.696 0.072 9 0 "[ . 1]" 1
691 1 6 ARG HH12 2 7 U O2' 4.380 3.880 4.880 3.942 3.815 4.223 0.065 3 0 "[ . 1]" 1
692 1 6 ARG HH12 2 7 U C1' 4.990 4.490 5.490 4.461 4.437 4.531 0.053 4 0 "[ . 1]" 1
693 1 6 ARG HH12 2 7 U C2 4.540 4.040 5.040 4.155 4.057 4.276 . 0 0 "[ . 1]" 1
694 1 6 ARG HH12 2 7 U O2 3.340 2.840 3.840 2.974 2.862 3.116 . 0 0 "[ . 1]" 1
695 1 6 ARG HH11 2 7 U C1' 4.980 4.480 5.480 4.597 4.521 4.666 . 0 0 "[ . 1]" 1
696 1 6 ARG HH11 2 7 U N1 4.830 4.330 5.330 4.458 4.389 4.518 . 0 0 "[ . 1]" 1
697 1 6 ARG HH11 2 7 U C2 3.700 3.200 4.200 3.361 3.294 3.467 . 0 0 "[ . 1]" 1
698 1 6 ARG HH11 2 7 U O2 2.590 2.090 3.090 2.194 2.124 2.277 . 0 0 "[ . 1]" 1
699 1 6 ARG HH11 2 7 U N3 4.270 3.770 4.770 4.024 3.943 4.189 . 0 0 "[ . 1]" 1
700 1 6 ARG QH1 2 7 U O2' 4.680 4.180 5.180 3.785 3.668 4.034 0.512 3 1 "[ + . 1]" 1
701 1 6 ARG QH1 2 7 U C1' 4.910 4.410 5.410 4.031 3.989 4.082 0.421 9 0 "[ . 1]" 1
702 1 6 ARG QH1 2 7 U C2 4.050 3.550 4.550 3.226 3.172 3.325 0.378 10 0 "[ . 1]" 1
703 1 6 ARG QH1 2 7 U O2 2.860 2.360 3.360 2.140 2.079 2.224 0.281 10 0 "[ . 1]" 1
704 1 6 ARG QH1 2 7 U N3 4.830 4.330 5.330 3.892 3.811 4.044 0.519 6 2 "[ - .+ 1]" 1
705 1 48 ASN HD21 2 7 U C5' 4.690 4.190 5.190 4.810 4.618 5.100 . 0 0 "[ . 1]" 1
706 1 48 ASN HD21 2 7 U C4' 4.630 4.130 5.130 4.956 4.795 5.072 . 0 0 "[ . 1]" 1
707 1 48 ASN QD 2 7 U C5' 4.960 4.460 5.460 4.570 4.390 4.834 0.070 6 0 "[ . 1]" 1
708 1 53 PHE CE1 2 7 U C4' 4.760 4.260 5.260 5.050 4.793 5.197 . 0 0 "[ . 1]" 1
709 1 53 PHE CE1 2 7 U C1' 4.830 4.330 5.330 5.231 5.060 5.337 0.007 3 0 "[ . 1]" 1
710 1 53 PHE CE1 2 7 U O4' 4.020 3.520 4.520 4.340 4.126 4.480 . 0 0 "[ . 1]" 1
711 1 53 PHE CZ 2 7 U OP1 4.990 4.490 5.490 5.323 5.093 5.474 . 0 0 "[ . 1]" 1
712 1 53 PHE CZ 2 7 U C5' 4.340 3.840 4.840 4.574 4.251 4.730 . 0 0 "[ . 1]" 1
713 1 53 PHE CZ 2 7 U C4' 4.310 3.810 4.810 4.672 4.430 4.836 0.026 3 0 "[ . 1]" 1
714 1 53 PHE CZ 2 7 U O4' 3.940 3.440 4.440 4.294 4.134 4.420 . 0 0 "[ . 1]" 1
715 1 55 PHE CB 2 7 U O2 4.970 4.470 5.470 4.501 4.446 4.693 0.024 2 0 "[ . 1]" 1
716 1 55 PHE CG 2 7 U C1' 4.750 4.250 5.250 4.628 4.392 4.756 . 0 0 "[ . 1]" 1
717 1 55 PHE CG 2 7 U N1 4.850 4.350 5.350 4.749 4.633 4.841 . 0 0 "[ . 1]" 1
718 1 55 PHE CG 2 7 U C2 4.520 4.020 5.020 4.331 4.273 4.480 . 0 0 "[ . 1]" 1
719 1 55 PHE CG 2 7 U O2 4.200 3.700 4.700 3.813 3.733 4.001 . 0 0 "[ . 1]" 1
720 1 55 PHE CD1 2 7 U C1' 4.960 4.460 5.460 4.161 3.910 4.287 0.550 9 1 "[ . +1]" 1
721 1 55 PHE CD1 2 7 U N1 4.640 4.140 5.140 4.432 4.319 4.529 . 0 0 "[ . 1]" 1
722 1 55 PHE CD1 2 7 U C2 4.040 3.540 4.540 4.421 4.342 4.565 0.025 3 0 "[ . 1]" 1
723 1 55 PHE CD1 2 7 U O2 3.830 3.330 4.330 4.194 4.138 4.374 0.044 3 0 "[ . 1]" 1
724 1 55 PHE CD1 2 7 U N3 4.310 3.810 4.810 5.236 5.073 5.373 0.563 3 2 "[ + . - 1]" 1
725 1 55 PHE CE1 2 7 U C1' 4.640 4.140 5.140 4.004 3.738 4.160 0.402 9 0 "[ . 1]" 1
726 1 55 PHE CE1 2 7 U N1 4.000 3.500 4.500 3.959 3.822 4.047 . 0 0 "[ . 1]" 1
727 1 55 PHE CE1 2 7 U C2 3.500 3.000 4.000 4.115 4.056 4.238 0.238 3 0 "[ . 1]" 1
728 1 55 PHE CE1 2 7 U O2 3.730 3.230 4.230 4.274 4.182 4.418 0.188 3 0 "[ . 1]" 1
729 1 55 PHE CE1 2 7 U N3 3.480 2.980 3.980 4.708 4.550 4.823 0.843 3 10 [*-+*******] 1
730 1 55 PHE CE1 2 7 U C4 4.010 3.510 4.510 5.180 4.999 5.278 0.768 8 9 "[* *-***+**]" 1
731 1 55 PHE CE1 2 7 U O4 4.510 4.010 5.010 6.048 5.815 6.187 1.177 9 10 [*-******+*] 1
732 1 55 PHE CE1 2 7 U C5 4.490 3.990 4.990 5.023 4.901 5.112 0.122 7 0 "[ . 1]" 1
733 1 55 PHE CE1 2 7 U C6 4.460 3.960 4.960 4.451 4.363 4.542 . 0 0 "[ . 1]" 1
734 1 55 PHE CZ 2 7 U C1' 4.040 3.540 4.540 4.336 4.074 4.519 . 0 0 "[ . 1]" 1
735 1 55 PHE CZ 2 7 U O4' 4.310 3.810 4.810 4.465 4.189 4.690 . 0 0 "[ . 1]" 1
736 1 55 PHE CZ 2 7 U N1 3.500 3.000 4.000 3.809 3.644 3.938 . 0 0 "[ . 1]" 1
737 1 55 PHE CZ 2 7 U C2 3.510 3.010 4.010 3.664 3.578 3.771 . 0 0 "[ . 1]" 1
738 1 55 PHE CZ 2 7 U O2 4.010 3.510 4.510 3.978 3.849 4.099 . 0 0 "[ . 1]" 1
739 1 55 PHE CZ 2 7 U N3 3.660 3.160 4.160 3.877 3.744 3.987 . 0 0 "[ . 1]" 1
740 1 55 PHE CZ 2 7 U C4 3.900 3.400 4.400 4.266 4.101 4.357 . 0 0 "[ . 1]" 1
741 1 55 PHE CZ 2 7 U O4 4.580 4.080 5.080 4.961 4.726 5.106 0.026 9 0 "[ . 1]" 1
742 1 55 PHE CZ 2 7 U C5 3.920 3.420 4.420 4.382 4.303 4.444 0.024 3 0 "[ . 1]" 1
743 1 55 PHE CZ 2 7 U C6 3.730 3.230 4.230 4.165 4.054 4.249 0.019 6 0 "[ . 1]" 1
744 1 55 PHE CE2 2 7 U C1' 3.770 3.270 4.270 4.782 4.533 4.962 0.692 2 6 "[*+**.*- 1]" 1
745 1 55 PHE CE2 2 7 U O4' 3.800 3.300 4.300 5.266 5.021 5.472 1.172 6 10 [*****+**-*] 1
746 1 55 PHE CE2 2 7 U N1 3.750 3.250 4.250 4.163 4.000 4.297 0.047 6 0 "[ . 1]" 1
747 1 55 PHE CE2 2 7 U C2 4.050 3.550 4.550 3.543 3.436 3.672 0.114 9 0 "[ . 1]" 1
748 1 55 PHE CE2 2 7 U O2 4.360 3.860 4.860 3.566 3.422 3.719 0.438 9 0 "[ . 1]" 1
749 1 55 PHE CE2 2 7 U N3 4.590 4.090 5.090 3.629 3.520 3.764 0.570 2 4 "[*+ *. - 1]" 1
750 1 55 PHE CE2 2 7 U C4 4.940 4.440 5.440 4.316 4.182 4.432 0.258 2 0 "[ . 1]" 1
751 1 55 PHE CE2 2 7 U C5 4.700 4.200 5.200 4.838 4.759 4.926 . 0 0 "[ . 1]" 1
752 1 55 PHE CE2 2 7 U C6 4.130 3.630 4.630 4.754 4.630 4.843 0.213 6 0 "[ . 1]" 1
753 1 55 PHE CD2 2 7 U C1' 4.160 3.660 4.660 4.911 4.673 5.067 0.407 2 0 "[ . 1]" 1
754 1 55 PHE CD2 2 7 U O4' 4.400 3.900 4.900 5.531 5.305 5.703 0.803 2 8 "[*+**.*** -]" 1
755 1 55 PHE CD2 2 7 U N1 4.430 3.930 4.930 4.615 4.476 4.705 . 0 0 "[ . 1]" 1
756 1 55 PHE CD2 2 7 U C2 4.520 4.020 5.020 3.897 3.814 4.030 0.206 9 0 "[ . 1]" 1
757 1 55 PHE CD2 2 7 U O2 4.450 3.950 4.950 3.472 3.343 3.627 0.607 9 4 "[ * * +-]" 1
758 1 85 PRO CA 2 7 U N3 4.890 4.390 5.390 4.913 4.846 5.102 . 0 0 "[ . 1]" 1
759 1 85 PRO CA 2 7 U C4 4.440 3.940 4.940 4.678 4.571 4.846 . 0 0 "[ . 1]" 1
760 1 85 PRO CA 2 7 U O4 3.740 3.240 4.240 4.104 3.997 4.243 0.003 6 0 "[ . 1]" 1
761 1 85 PRO CB 2 7 U N3 4.000 3.500 4.500 4.074 3.968 4.264 . 0 0 "[ . 1]" 1
762 1 85 PRO CB 2 7 U C4 3.840 3.340 4.340 4.083 3.930 4.242 . 0 0 "[ . 1]" 1
763 1 85 PRO CB 2 7 U O4 3.130 2.630 3.630 3.474 3.325 3.648 0.018 5 0 "[ . 1]" 1
764 1 85 PRO CG 2 7 U N3 4.780 4.280 5.280 4.882 4.760 5.052 . 0 0 "[ . 1]" 1
765 1 85 PRO CG 2 7 U C4 4.970 4.470 5.470 5.227 5.073 5.361 . 0 0 "[ . 1]" 1
766 1 85 PRO CG 2 7 U O4 4.450 3.950 4.950 4.777 4.621 4.980 0.030 5 0 "[ . 1]" 1
767 1 85 PRO C 2 7 U C4 4.690 4.190 5.190 4.871 4.770 5.057 . 0 0 "[ . 1]" 1
768 1 85 PRO C 2 7 U O4 3.760 3.260 4.260 4.053 3.974 4.222 . 0 0 "[ . 1]" 1
769 1 85 PRO O 2 7 U O4 4.820 4.320 5.320 5.142 5.059 5.322 0.002 6 0 "[ . 1]" 1
770 1 86 HIS N 2 7 U C4 3.990 3.490 4.490 4.038 3.948 4.222 . 0 0 "[ . 1]" 1
771 1 86 HIS N 2 7 U O4 3.100 2.600 3.600 3.198 3.145 3.361 . 0 0 "[ . 1]" 1
772 1 86 HIS N 2 7 U C5 4.470 3.970 4.970 4.667 4.508 4.859 . 0 0 "[ . 1]" 1
773 1 86 HIS CA 2 7 U C4 4.810 4.310 5.310 4.807 4.717 4.983 . 0 0 "[ . 1]" 1
774 1 86 HIS CA 2 7 U O4 3.890 3.390 4.390 3.890 3.763 4.049 . 0 0 "[ . 1]" 1
775 1 86 HIS CB 2 7 U C4 4.660 4.160 5.160 4.897 4.618 5.110 . 0 0 "[ . 1]" 1
776 1 86 HIS CB 2 7 U O4 4.020 3.520 4.520 4.255 3.956 4.480 . 0 0 "[ . 1]" 1
777 1 86 HIS CB 2 7 U C5 4.490 3.990 4.990 4.871 4.488 5.085 0.095 1 0 "[ . 1]" 1
778 1 86 HIS C 2 7 U O4 4.030 3.530 4.530 3.738 3.471 4.151 0.059 3 0 "[ . 1]" 1
779 1 86 HIS H 2 7 U N3 4.230 3.730 4.730 4.019 3.880 4.190 . 0 0 "[ . 1]" 1
780 1 86 HIS H 2 7 U C4 3.160 2.660 3.660 3.122 3.045 3.299 . 0 0 "[ . 1]" 1
781 1 86 HIS H 2 7 U O4 2.470 . 2.970 2.430 2.327 2.566 . 0 0 "[ . 1]" 1
782 1 86 HIS H 2 7 U C5 3.560 3.060 4.060 3.734 3.573 3.922 . 0 0 "[ . 1]" 1
783 1 86 HIS H 2 7 U C6 4.720 4.220 5.220 4.859 4.684 5.055 . 0 0 "[ . 1]" 1
784 1 87 ASP N 2 7 U C4 4.320 3.820 4.820 4.199 3.963 4.595 . 0 0 "[ . 1]" 1
785 1 87 ASP N 2 7 U O4 3.160 2.660 3.660 3.016 2.820 3.379 . 0 0 "[ . 1]" 1
786 1 87 ASP N 2 7 U C5 4.990 4.490 5.490 4.943 4.448 5.414 0.042 5 0 "[ . 1]" 1
787 1 87 ASP CA 2 7 U O4 4.010 3.510 4.510 3.688 3.375 4.275 0.135 3 0 "[ . 1]" 1
788 1 87 ASP CB 2 7 U C4 4.620 4.120 5.120 4.514 4.248 5.014 . 0 0 "[ . 1]" 1
789 1 87 ASP CB 2 7 U O4 3.690 3.190 4.190 3.481 3.312 3.982 . 0 0 "[ . 1]" 1
790 1 87 ASP CG 2 7 U N3 4.240 3.740 4.740 4.086 3.551 4.760 0.189 3 0 "[ . 1]" 1
791 1 87 ASP CG 2 7 U C4 3.870 3.370 4.370 3.629 3.255 4.473 0.115 3 0 "[ . 1]" 1
792 1 87 ASP CG 2 7 U O4 3.000 2.500 3.500 2.795 2.501 3.518 0.018 6 0 "[ . 1]" 1
793 1 87 ASP OD1 2 7 U C2 4.800 4.300 5.300 4.679 4.030 5.892 0.592 2 1 "[ + . 1]" 1
794 1 87 ASP OD1 2 7 U N3 3.720 3.220 4.220 3.479 2.721 4.970 0.750 2 1 "[ + . 1]" 1
795 1 87 ASP OD1 2 7 U C4 3.650 3.150 4.150 3.070 2.301 4.175 0.849 5 3 "[ + - *]" 1
796 1 87 ASP OD1 2 7 U O4 3.150 2.650 3.650 2.359 1.586 3.746 1.064 10 5 "[- * ** +]" 1
797 1 87 ASP OD1 2 7 U C5 4.780 4.280 5.280 4.144 3.333 5.084 0.947 10 3 "[ * - +]" 1
798 1 87 ASP OD2 2 7 U N3 4.360 3.860 4.860 4.142 2.604 5.768 1.256 3 4 "[ *+ .- *1]" 1
799 1 87 ASP OD2 2 7 U C4 4.060 3.560 4.560 3.871 2.092 5.635 1.468 2 5 "[ +*-.* *1]" 1
800 1 87 ASP OD2 2 7 U O4 3.060 2.560 3.560 3.221 1.624 4.743 1.183 6 4 "[ *-*.+ 1]" 1
801 1 87 ASP C 2 7 U O4 4.930 4.430 5.430 4.883 4.307 5.098 0.123 10 0 "[ . 1]" 1
802 1 87 ASP H 2 7 U N3 4.410 3.910 4.910 4.541 4.288 4.788 . 0 0 "[ . 1]" 1
803 1 87 ASP H 2 7 U C4 3.350 2.850 3.850 3.601 3.307 4.003 0.153 9 0 "[ . 1]" 1
804 1 87 ASP H 2 7 U O4 2.190 . 2.690 2.432 2.108 2.816 0.126 9 0 "[ . 1]" 1
805 1 87 ASP H 2 7 U C5 4.110 3.610 4.610 4.448 3.633 4.989 0.379 9 0 "[ . 1]" 1
806 1 88 TYR N 2 7 U O4 4.860 4.360 5.360 5.539 5.063 6.098 0.738 6 2 "[ .+ - 1]" 1
807 1 88 TYR H 2 7 U O4 4.200 3.700 4.700 5.340 4.587 6.284 1.584 6 5 "[ * .+ *-*]" 1
808 1 6 ARG CG 2 8 U N3 4.870 4.370 5.370 5.129 4.940 5.328 . 0 0 "[ . 1]" 1
809 1 6 ARG CG 2 8 U O4 4.700 4.200 5.200 5.009 4.629 5.219 0.019 2 0 "[ . 1]" 1
810 1 6 ARG CD 2 8 U C2 4.260 3.760 4.760 4.508 4.204 4.721 . 0 0 "[ . 1]" 1
811 1 6 ARG CD 2 8 U O2 4.640 4.140 5.140 4.869 4.349 5.087 . 0 0 "[ . 1]" 1
812 1 6 ARG CD 2 8 U N3 3.580 3.080 4.080 3.856 3.628 3.998 . 0 0 "[ . 1]" 1
813 1 6 ARG CD 2 8 U C4 3.780 3.280 4.280 4.034 3.763 4.178 . 0 0 "[ . 1]" 1
814 1 6 ARG CD 2 8 U O4 3.760 3.260 4.260 4.004 3.762 4.156 . 0 0 "[ . 1]" 1
815 1 6 ARG CD 2 8 U C5 4.640 4.140 5.140 4.858 4.403 5.095 . 0 0 "[ . 1]" 1
816 1 6 ARG NE 2 8 U N1 4.700 4.200 5.200 4.724 4.512 4.952 . 0 0 "[ . 1]" 1
817 1 6 ARG NE 2 8 U C2 3.880 3.380 4.380 3.904 3.725 4.075 . 0 0 "[ . 1]" 1
818 1 6 ARG NE 2 8 U O2 3.920 3.420 4.420 3.952 3.542 4.135 . 0 0 "[ . 1]" 1
819 1 6 ARG NE 2 8 U N3 3.660 3.160 4.160 3.647 3.526 3.726 . 0 0 "[ . 1]" 1
820 1 6 ARG NE 2 8 U C4 4.300 3.800 4.800 4.273 3.962 4.491 . 0 0 "[ . 1]" 1
821 1 6 ARG NE 2 8 U O4 4.610 4.110 5.110 4.574 4.273 4.881 . 0 0 "[ . 1]" 1
822 1 6 ARG HE 2 8 U C2 4.250 3.750 4.750 4.135 3.999 4.366 . 0 0 "[ . 1]" 1
823 1 6 ARG HE 2 8 U O2 4.040 3.540 4.540 3.944 3.559 4.182 . 0 0 "[ . 1]" 1
824 1 6 ARG HE 2 8 U N3 4.060 3.560 4.560 3.890 3.635 4.051 . 0 0 "[ . 1]" 1
825 1 6 ARG HE 2 8 U C4 4.870 4.370 5.370 4.703 4.276 5.044 0.094 9 0 "[ . 1]" 1
826 1 6 ARG CZ 2 8 U C1' 4.700 4.200 5.200 4.728 4.585 4.943 . 0 0 "[ . 1]" 1
827 1 6 ARG CZ 2 8 U N1 4.180 3.680 4.680 4.187 4.054 4.324 . 0 0 "[ . 1]" 1
828 1 6 ARG CZ 2 8 U C2 3.670 3.170 4.170 3.647 3.539 3.691 . 0 0 "[ . 1]" 1
829 1 6 ARG CZ 2 8 U O2 3.680 3.180 4.180 3.662 3.412 3.823 . 0 0 "[ . 1]" 1
830 1 6 ARG CZ 2 8 U N3 3.860 3.360 4.360 3.812 3.734 3.867 . 0 0 "[ . 1]" 1
831 1 6 ARG CZ 2 8 U C4 4.530 4.030 5.030 4.485 4.341 4.618 . 0 0 "[ . 1]" 1
832 1 6 ARG CZ 2 8 U C5 4.950 4.450 5.450 4.930 4.678 5.093 . 0 0 "[ . 1]" 1
833 1 6 ARG CZ 2 8 U C6 4.780 4.280 5.280 4.786 4.539 4.954 . 0 0 "[ . 1]" 1
834 1 6 ARG NH1 2 8 U C1' 4.350 3.850 4.850 4.576 4.462 4.708 . 0 0 "[ . 1]" 1
835 1 6 ARG NH1 2 8 U O4' 4.820 4.320 5.320 4.988 4.759 5.186 . 0 0 "[ . 1]" 1
836 1 6 ARG NH1 2 8 U N1 3.830 3.330 4.330 4.053 3.987 4.123 . 0 0 "[ . 1]" 1
837 1 6 ARG NH1 2 8 U C2 3.750 3.250 4.250 3.925 3.753 4.051 . 0 0 "[ . 1]" 1
838 1 6 ARG NH1 2 8 U O2 4.110 3.610 4.610 4.252 4.015 4.470 . 0 0 "[ . 1]" 1
839 1 6 ARG NH1 2 8 U N3 3.950 3.450 4.450 4.092 3.902 4.275 . 0 0 "[ . 1]" 1
840 1 6 ARG NH1 2 8 U C4 4.290 3.790 4.790 4.430 4.290 4.579 . 0 0 "[ . 1]" 1
841 1 6 ARG NH1 2 8 U O4 4.980 4.480 5.480 5.081 4.885 5.262 . 0 0 "[ . 1]" 1
842 1 6 ARG NH1 2 8 U C5 4.360 3.860 4.860 4.536 4.439 4.689 . 0 0 "[ . 1]" 1
843 1 6 ARG NH1 2 8 U C6 4.140 3.640 4.640 4.355 4.206 4.504 . 0 0 "[ . 1]" 1
844 1 6 ARG HH12 2 8 U C1' 4.070 3.570 4.570 4.287 4.138 4.416 . 0 0 "[ . 1]" 1
845 1 6 ARG HH12 2 8 U O4' 4.340 3.840 4.840 4.515 4.304 4.663 . 0 0 "[ . 1]" 1
846 1 6 ARG HH12 2 8 U N1 3.870 3.370 4.370 4.061 3.925 4.181 . 0 0 "[ . 1]" 1
847 1 6 ARG HH12 2 8 U C2 4.060 3.560 4.560 4.195 3.954 4.371 . 0 0 "[ . 1]" 1
848 1 6 ARG HH12 2 8 U O2 4.380 3.880 4.880 4.478 4.211 4.699 . 0 0 "[ . 1]" 1
849 1 6 ARG HH12 2 8 U N3 4.530 4.030 5.030 4.619 4.352 4.852 . 0 0 "[ . 1]" 1
850 1 6 ARG HH12 2 8 U C4 4.870 4.370 5.370 4.969 4.757 5.206 . 0 0 "[ . 1]" 1
851 1 6 ARG HH12 2 8 U C5 4.680 4.180 5.180 4.831 4.659 5.019 . 0 0 "[ . 1]" 1
852 1 6 ARG HH12 2 8 U C6 4.200 3.700 4.700 4.401 4.322 4.560 . 0 0 "[ . 1]" 1
853 1 6 ARG HH11 2 8 U C1' 4.730 4.230 5.230 5.077 4.946 5.255 0.025 5 0 "[ . 1]" 1
854 1 6 ARG HH11 2 8 U N1 3.960 3.460 4.460 4.342 4.254 4.436 . 0 0 "[ . 1]" 1
855 1 6 ARG HH11 2 8 U C2 3.920 3.420 4.420 4.258 3.994 4.409 . 0 0 "[ . 1]" 1
856 1 6 ARG HH11 2 8 U O2 4.520 4.020 5.020 4.790 4.456 5.032 0.012 9 0 "[ . 1]" 1
857 1 6 ARG HH11 2 8 U N3 3.830 3.330 4.330 4.142 3.830 4.368 0.038 9 0 "[ . 1]" 1
858 1 6 ARG HH11 2 8 U C4 3.850 3.350 4.350 4.184 3.997 4.359 0.009 3 0 "[ . 1]" 1
859 1 6 ARG HH11 2 8 U O4 4.400 3.900 4.900 4.670 4.411 4.906 0.006 3 0 "[ . 1]" 1
860 1 6 ARG HH11 2 8 U C5 3.900 3.400 4.400 4.281 4.170 4.406 0.006 7 0 "[ . 1]" 1
861 1 6 ARG HH11 2 8 U C6 3.950 3.450 4.450 4.350 4.165 4.460 0.010 7 0 "[ . 1]" 1
862 1 6 ARG QH1 2 8 U C1' 4.320 3.820 4.820 4.071 3.942 4.200 . 0 0 "[ . 1]" 1
863 1 6 ARG QH1 2 8 U O4' 4.650 4.150 5.150 4.294 4.096 4.452 0.054 8 0 "[ . 1]" 1
864 1 6 ARG QH1 2 8 U N1 3.820 3.320 4.320 3.727 3.650 3.788 . 0 0 "[ . 1]" 1
865 1 6 ARG QH1 2 8 U C2 3.900 3.400 4.400 3.763 3.600 3.906 . 0 0 "[ . 1]" 1
866 1 6 ARG QH1 2 8 U O2 4.360 3.860 4.860 4.110 3.919 4.313 . 0 0 "[ . 1]" 1
867 1 6 ARG QH1 2 8 U N3 4.100 3.600 4.600 3.862 3.627 4.062 . 0 0 "[ . 1]" 1
868 1 6 ARG QH1 2 8 U C4 4.300 3.800 4.800 3.977 3.818 4.149 . 0 0 "[ . 1]" 1
869 1 6 ARG QH1 2 8 U C5 4.220 3.720 4.720 4.007 3.933 4.131 . 0 0 "[ . 1]" 1
870 1 6 ARG QH1 2 8 U C6 3.980 3.480 4.480 3.895 3.798 4.016 . 0 0 "[ . 1]" 1
871 1 6 ARG NH2 2 8 U C1' 4.770 4.270 5.270 4.554 4.357 4.751 . 0 0 "[ . 1]" 1
872 1 6 ARG NH2 2 8 U N1 4.630 4.130 5.130 4.373 4.215 4.531 . 0 0 "[ . 1]" 1
873 1 6 ARG NH2 2 8 U C2 4.120 3.620 4.620 3.808 3.758 3.881 . 0 0 "[ . 1]" 1
874 1 6 ARG NH2 2 8 U O2 3.760 3.260 4.260 3.431 3.341 3.510 . 0 0 "[ . 1]" 1
875 1 6 ARG NH2 2 8 U N3 4.640 4.140 5.140 4.336 4.217 4.520 . 0 0 "[ . 1]" 1
876 1 6 ARG HH22 2 8 U C1' 4.510 4.010 5.010 4.257 4.059 4.429 . 0 0 "[ . 1]" 1
877 1 6 ARG HH22 2 8 U N1 4.650 4.150 5.150 4.374 4.220 4.534 . 0 0 "[ . 1]" 1
878 1 6 ARG HH22 2 8 U C2 4.400 3.900 4.900 4.081 3.937 4.184 . 0 0 "[ . 1]" 1
879 1 6 ARG HH22 2 8 U O2 4.050 3.550 4.550 3.703 3.490 3.809 0.060 10 0 "[ . 1]" 1
880 1 6 ARG HH21 2 8 U C2 4.520 4.020 5.020 4.070 3.935 4.170 0.085 9 0 "[ . 1]" 1
881 1 6 ARG HH21 2 8 U O2 3.950 3.450 4.450 3.450 3.384 3.507 0.066 1 0 "[ . 1]" 1
882 1 6 ARG HH21 2 8 U N3 4.990 4.490 5.490 4.558 4.340 4.846 0.150 9 0 "[ . 1]" 1
883 1 6 ARG QH2 2 8 U C1' 4.900 4.400 5.400 4.043 3.849 4.203 0.551 4 1 "[ +. 1]" 1
884 1 6 ARG QH2 2 8 U N1 4.880 4.380 5.380 4.072 3.919 4.221 0.461 4 0 "[ . 1]" 1
885 1 6 ARG QH2 2 8 U C2 4.380 3.880 4.880 3.628 3.567 3.721 0.313 9 0 "[ . 1]" 1
886 1 6 ARG QH2 2 8 U O2 3.910 3.410 4.410 3.169 3.092 3.240 0.318 1 0 "[ . 1]" 1
887 1 6 ARG QH2 2 8 U N3 4.990 4.490 5.490 4.168 4.037 4.385 0.453 9 0 "[ . 1]" 1
888 1 46 GLN HE22 2 8 U C4' 4.980 4.480 5.480 5.011 4.481 5.431 . 0 0 "[ . 1]" 1
889 1 46 GLN HE22 2 8 U C2' 4.810 4.310 5.310 4.982 4.652 5.277 . 0 0 "[ . 1]" 1
890 1 46 GLN HE22 2 8 U O2' 4.190 3.690 4.690 4.562 4.321 4.679 . 0 0 "[ . 1]" 1
891 1 46 GLN HE22 2 8 U C1' 4.090 3.590 4.590 4.216 3.904 4.526 . 0 0 "[ . 1]" 1
892 1 46 GLN HE22 2 8 U O4' 4.170 3.670 4.670 4.245 3.962 4.585 . 0 0 "[ . 1]" 1
893 1 46 GLN QE 2 8 U O2' 4.800 4.300 5.300 4.431 4.196 4.546 0.104 4 0 "[ . 1]" 1
894 1 46 GLN QE 2 8 U C1' 4.920 4.420 5.420 4.131 3.833 4.425 0.587 10 1 "[ . +]" 1
895 1 46 GLN QE 2 8 U O4' 4.930 4.430 5.430 4.149 3.882 4.472 0.548 5 3 "[ *+ -]" 1
896 1 87 ASP CG 2 8 U O4 4.490 3.990 4.990 4.175 3.949 4.519 0.041 2 0 "[ . 1]" 1
897 1 87 ASP OD1 2 8 U C4 4.220 3.720 4.720 4.728 4.427 5.159 0.439 2 0 "[ . 1]" 1
898 1 87 ASP OD1 2 8 U O4 3.520 3.020 4.020 4.138 3.742 4.578 0.558 2 1 "[ + . 1]" 1
899 1 87 ASP OD1 2 8 U C5 4.150 3.650 4.650 4.555 3.817 5.220 0.570 6 1 "[ .+ 1]" 1
900 1 87 ASP OD2 2 8 U O4 4.680 4.180 5.180 3.859 3.427 4.338 0.753 10 2 "[ . - +]" 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 81
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 143.403
_Distance_constraint_stats_list.Viol_max 0.610
_Distance_constraint_stats_list.Viol_rms 0.0782
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0177
_Distance_constraint_stats_list.Viol_average_violations_only 0.2140
_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 5 ARG 0.393 0.157 2 0 "[ . 1]"
1 7 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 TYR 0.000 0.000 . 0 "[ . 1]"
1 9 VAL 0.000 0.000 . 0 "[ . 1]"
1 10 GLY 0.000 0.000 . 0 "[ . 1]"
1 17 THR 0.000 0.000 . 0 "[ . 1]"
1 18 GLU 0.000 0.000 . 0 "[ . 1]"
1 19 GLU 0.000 0.000 . 0 "[ . 1]"
1 20 ALA 1.559 0.158 6 0 "[ . 1]"
1 21 MET 0.033 0.004 4 0 "[ . 1]"
1 22 MET 0.000 0.000 . 0 "[ . 1]"
1 23 ASP 0.000 0.000 . 0 "[ . 1]"
1 24 PHE 1.559 0.158 6 0 "[ . 1]"
1 25 PHE 0.033 0.004 4 0 "[ . 1]"
1 26 ASN 0.000 0.000 . 0 "[ . 1]"
1 27 ALA 0.000 0.000 . 0 "[ . 1]"
1 28 GLN 0.000 0.000 . 0 "[ . 1]"
1 29 MET 0.000 0.000 . 0 "[ . 1]"
1 30 ARG 0.000 0.000 . 0 "[ . 1]"
1 31 LEU 0.000 0.000 . 0 "[ . 1]"
1 32 GLY 0.000 0.000 . 0 "[ . 1]"
1 33 GLY 0.000 0.000 . 0 "[ . 1]"
1 34 LEU 0.000 0.000 . 0 "[ . 1]"
1 41 PRO 0.000 0.000 . 0 "[ . 1]"
1 43 LEU 0.000 0.000 . 0 "[ . 1]"
1 44 ALA 0.000 0.000 . 0 "[ . 1]"
1 46 GLN 0.000 0.000 . 0 "[ . 1]"
1 48 ASN 0.000 0.000 . 0 "[ . 1]"
1 49 GLN 0.000 0.000 . 0 "[ . 1]"
1 52 ASN 0.000 0.000 . 0 "[ . 1]"
1 53 PHE 0.000 0.000 . 0 "[ . 1]"
1 54 ALA 0.000 0.000 . 0 "[ . 1]"
1 55 PHE 0.000 0.000 . 0 "[ . 1]"
1 56 LEU 0.000 0.000 . 0 "[ . 1]"
1 57 GLU 0.000 0.000 . 0 "[ . 1]"
1 58 PHE 0.393 0.157 2 0 "[ . 1]"
1 59 ARG 0.000 0.000 . 0 "[ . 1]"
1 60 SER 1.281 0.129 9 0 "[ . 1]"
1 61 VAL 0.000 0.000 . 0 "[ . 1]"
1 62 ASP 0.000 0.000 . 0 "[ . 1]"
1 63 GLU 0.000 0.000 . 0 "[ . 1]"
1 64 THR 1.281 0.129 9 0 "[ . 1]"
1 65 THR 5.669 0.610 4 10 [***+*-****]
1 66 GLN 0.000 0.000 . 0 "[ . 1]"
1 67 ALA 0.000 0.000 . 0 "[ . 1]"
1 68 MET 5.669 0.610 4 10 [***+*-****]
1 69 ALA 0.000 0.000 . 0 "[ . 1]"
1 70 PHE 0.000 0.000 . 0 "[ . 1]"
1 71 ASP 0.000 0.000 . 0 "[ . 1]"
1 72 GLY 0.000 0.000 . 0 "[ . 1]"
1 73 ILE 0.000 0.000 . 0 "[ . 1]"
1 75 PHE 0.000 0.000 . 0 "[ . 1]"
1 78 GLN 0.000 0.000 . 0 "[ . 1]"
1 80 LEU 0.000 0.000 . 0 "[ . 1]"
1 81 LYS 0.000 0.000 . 0 "[ . 1]"
1 83 ARG 0.000 0.000 . 0 "[ . 1]"
1 116 LYS 0.000 0.000 . 0 "[ . 1]"
1 117 LEU 0.000 0.000 . 0 "[ . 1]"
1 118 PHE 0.000 0.000 . 0 "[ . 1]"
1 119 ILE 0.000 0.000 . 0 "[ . 1]"
1 120 GLY 0.000 0.000 . 0 "[ . 1]"
1 122 LEU 0.000 0.000 . 0 "[ . 1]"
1 127 ASN 0.000 0.000 . 0 "[ . 1]"
1 128 ASP 0.000 0.000 . 0 "[ . 1]"
1 129 ASP 3.313 0.346 1 0 "[ . 1]"
1 131 VAL 0.000 0.000 . 0 "[ . 1]"
1 132 LYS 2.094 0.213 8 0 "[ . 1]"
1 133 GLU 3.313 0.346 1 0 "[ . 1]"
1 135 LEU 2.094 0.213 8 0 "[ . 1]"
1 136 THR 0.000 0.000 . 0 "[ . 1]"
1 138 PHE 0.000 0.000 . 0 "[ . 1]"
1 139 GLY 0.000 0.000 . 0 "[ . 1]"
1 140 PRO 0.000 0.000 . 0 "[ . 1]"
1 142 LYS 0.000 0.000 . 0 "[ . 1]"
1 143 ALA 0.000 0.000 . 0 "[ . 1]"
1 145 ASN 0.000 0.000 . 0 "[ . 1]"
1 147 VAL 0.000 0.000 . 0 "[ . 1]"
1 149 ASP 0.000 0.000 . 0 "[ . 1]"
1 153 GLY 0.000 0.000 . 0 "[ . 1]"
1 154 LEU 0.000 0.000 . 0 "[ . 1]"
1 156 LYS 0.000 0.000 . 0 "[ . 1]"
1 157 GLY 0.000 0.000 . 0 "[ . 1]"
1 159 ALA 0.000 0.000 . 0 "[ . 1]"
1 160 PHE 0.000 0.000 . 0 "[ . 1]"
1 161 CYS 0.000 0.000 . 0 "[ . 1]"
1 162 GLU 0.000 0.000 . 0 "[ . 1]"
1 164 VAL 0.000 0.000 . 0 "[ . 1]"
1 165 ASP 0.000 0.000 . 0 "[ . 1]"
1 168 VAL 0.000 0.000 . 0 "[ . 1]"
1 169 THR 0.000 0.000 . 0 "[ . 1]"
1 170 ASP 0.000 0.000 . 0 "[ . 1]"
1 171 GLN 0.000 0.000 . 0 "[ . 1]"
1 172 ALA 0.000 0.000 . 0 "[ . 1]"
1 173 ILE 0.000 0.000 . 0 "[ . 1]"
1 174 ALA 0.000 0.000 . 0 "[ . 1]"
1 175 GLY 0.000 0.000 . 0 "[ . 1]"
1 176 LEU 0.000 0.000 . 0 "[ . 1]"
1 177 ASN 0.000 0.000 . 0 "[ . 1]"
1 178 GLY 0.000 0.000 . 0 "[ . 1]"
1 179 MET 0.000 0.000 . 0 "[ . 1]"
1 181 LEU 0.000 0.000 . 0 "[ . 1]"
1 184 LYS 0.000 0.000 . 0 "[ . 1]"
1 186 LEU 0.000 0.000 . 0 "[ . 1]"
1 187 LEU 0.000 0.000 . 0 "[ . 1]"
1 189 GLN 0.000 0.000 . 0 "[ . 1]"
1 191 ALA 0.000 0.000 . 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 7 LEU H 1 56 LEU O 1.800 . 2.400 2.162 2.160 2.164 . 0 0 "[ . 1]" 2
2 1 8 TYR H 1 83 ARG O 1.800 . 2.400 1.818 1.817 1.818 . 0 0 "[ . 1]" 2
3 1 9 VAL H 1 54 ALA O 1.800 . 2.400 1.891 1.890 1.892 . 0 0 "[ . 1]" 2
4 1 10 GLY H 1 81 LYS O 1.800 . 2.400 1.972 1.961 1.981 . 0 0 "[ . 1]" 2
5 1 17 THR O 1 21 MET H 1.800 . 2.400 2.131 2.130 2.134 . 0 0 "[ . 1]" 2
6 1 18 GLU O 1 22 MET H 1.800 . 2.400 2.221 2.219 2.223 . 0 0 "[ . 1]" 2
7 1 19 GLU O 1 23 ASP H 1.800 . 2.400 1.897 1.896 1.898 . 0 0 "[ . 1]" 2
8 1 20 ALA O 1 24 PHE H 1.800 . 2.400 2.556 2.553 2.558 0.158 6 0 "[ . 1]" 2
9 1 21 MET O 1 25 PHE H 1.800 . 2.400 2.403 2.402 2.404 0.004 4 0 "[ . 1]" 2
10 1 22 MET O 1 26 ASN H 1.800 . 2.400 1.927 1.926 1.928 . 0 0 "[ . 1]" 2
11 1 23 ASP O 1 27 ALA H 1.800 . 2.400 2.206 2.203 2.211 . 0 0 "[ . 1]" 2
12 1 24 PHE O 1 28 GLN H 1.800 . 2.400 2.066 2.064 2.066 . 0 0 "[ . 1]" 2
13 1 25 PHE O 1 29 MET H 1.800 . 2.400 1.902 1.893 1.908 . 0 0 "[ . 1]" 2
14 1 26 ASN O 1 30 ARG H 1.800 . 2.400 2.323 2.321 2.325 . 0 0 "[ . 1]" 2
15 1 27 ALA O 1 31 LEU H 1.800 . 2.400 2.274 2.270 2.279 . 0 0 "[ . 1]" 2
16 1 28 GLN O 1 32 GLY H 1.800 . 2.400 2.198 2.196 2.199 . 0 0 "[ . 1]" 2
17 1 30 ARG O 1 33 GLY H 1.800 . 2.400 2.347 2.341 2.355 . 0 0 "[ . 1]" 2
18 1 29 MET O 1 34 LEU H 1.800 . 2.400 1.991 1.990 1.992 . 0 0 "[ . 1]" 2
19 1 43 LEU H 1 57 GLU O 1.800 . 2.400 1.964 1.949 1.986 . 0 0 "[ . 1]" 2
20 1 46 GLN H 1 55 PHE O 1.800 . 2.400 2.105 2.103 2.108 . 0 0 "[ . 1]" 2
21 1 48 ASN H 1 53 PHE O 1.800 . 2.400 1.835 1.833 1.837 . 0 0 "[ . 1]" 2
22 1 49 GLN O 1 52 ASN H 1.800 . 2.400 2.091 2.090 2.092 . 0 0 "[ . 1]" 2
23 1 48 ASN O 1 53 PHE H 1.800 . 2.400 2.260 2.259 2.262 . 0 0 "[ . 1]" 2
24 1 9 VAL O 1 54 ALA H 1.800 . 2.400 2.102 2.099 2.106 . 0 0 "[ . 1]" 2
25 1 46 GLN O 1 55 PHE H 1.800 . 2.400 1.992 1.987 1.998 . 0 0 "[ . 1]" 2
26 1 7 LEU O 1 56 LEU H 1.800 . 2.400 1.877 1.874 1.880 . 0 0 "[ . 1]" 2
27 1 44 ALA O 1 57 GLU H 1.800 . 2.400 1.994 1.965 2.057 . 0 0 "[ . 1]" 2
28 1 5 ARG O 1 58 PHE H 1.800 . 2.400 2.433 2.365 2.557 0.157 2 0 "[ . 1]" 2
29 1 41 PRO O 1 59 ARG H 1.800 . 2.400 2.335 2.333 2.336 . 0 0 "[ . 1]" 2
30 1 60 SER O 1 64 THR H 1.800 . 2.400 2.528 2.527 2.529 0.129 9 0 "[ . 1]" 2
31 1 61 VAL O 1 65 THR H 1.800 . 2.400 2.249 2.245 2.252 . 0 0 "[ . 1]" 2
32 1 62 ASP O 1 66 GLN H 1.800 . 2.400 2.025 2.024 2.025 . 0 0 "[ . 1]" 2
33 1 63 GLU O 1 67 ALA H 1.800 . 2.400 2.060 2.058 2.061 . 0 0 "[ . 1]" 2
34 1 65 THR O 1 68 MET H 1.800 . 2.400 2.967 2.950 3.010 0.610 4 10 [***+*-****] 2
35 1 66 GLN O 1 69 ALA H 1.800 . 2.400 2.324 2.323 2.324 . 0 0 "[ . 1]" 2
36 1 67 ALA O 1 70 PHE H 1.800 . 2.400 2.034 2.033 2.035 . 0 0 "[ . 1]" 2
37 1 68 MET O 1 71 ASP H 1.800 . 2.400 2.366 2.365 2.366 . 0 0 "[ . 1]" 2
38 1 72 GLY H 1 80 LEU O 1.800 . 2.400 1.985 1.984 1.986 . 0 0 "[ . 1]" 2
39 1 70 PHE O 1 73 ILE H 1.800 . 2.400 2.168 2.166 2.169 . 0 0 "[ . 1]" 2
40 1 75 PHE H 1 78 GLN O 1.800 . 2.400 2.001 1.998 2.007 . 0 0 "[ . 1]" 2
41 1 75 PHE O 1 78 GLN H 1.800 . 2.400 2.226 2.226 2.227 . 0 0 "[ . 1]" 2
42 1 73 ILE O 1 80 LEU H 1.800 . 2.400 2.189 2.188 2.191 . 0 0 "[ . 1]" 2
43 1 10 GLY O 1 81 LYS H 1.800 . 2.400 2.083 2.081 2.084 . 0 0 "[ . 1]" 2
44 1 8 TYR O 1 83 ARG H 1.800 . 2.400 1.864 1.863 1.865 . 0 0 "[ . 1]" 2
45 1 117 LEU H 1 161 CYS O 1.800 . 2.400 1.807 1.799 1.812 . 0 0 "[ . 1]" 2
46 1 118 PHE H 1 189 GLN O 1.800 . 2.400 1.860 1.841 1.867 . 0 0 "[ . 1]" 2
47 1 119 ILE H 1 159 ALA O 1.800 . 2.400 2.030 2.028 2.031 . 0 0 "[ . 1]" 2
48 1 120 GLY H 1 187 LEU O 1.800 . 2.400 1.914 1.913 1.917 . 0 0 "[ . 1]" 2
49 1 122 LEU H 1 157 GLY O 1.800 . 2.400 2.239 2.239 2.240 . 0 0 "[ . 1]" 2
50 1 127 ASN O 1 131 VAL H 1.800 . 2.400 1.936 1.930 1.949 . 0 0 "[ . 1]" 2
51 1 128 ASP O 1 132 LYS H 1.800 . 2.400 1.974 1.971 1.976 . 0 0 "[ . 1]" 2
52 1 129 ASP O 1 133 GLU H 1.800 . 2.400 2.731 2.703 2.746 0.346 1 0 "[ . 1]" 2
53 1 132 LYS O 1 135 LEU H 1.800 . 2.400 2.609 2.607 2.613 0.213 8 0 "[ . 1]" 2
54 1 132 LYS O 1 136 THR H 1.800 . 2.400 1.808 1.807 1.809 . 0 0 "[ . 1]" 2
55 1 135 LEU O 1 138 PHE H 1.800 . 2.400 2.264 2.262 2.265 . 0 0 "[ . 1]" 2
56 1 136 THR O 1 139 GLY H 1.800 . 2.400 1.955 1.954 1.956 . 0 0 "[ . 1]" 2
57 1 142 LYS H 1 162 GLU O 1.800 . 2.400 1.702 1.701 1.703 . 0 0 "[ . 1]" 2
58 1 143 ALA H 1 162 GLU O 1.800 . 2.400 2.359 2.349 2.371 . 0 0 "[ . 1]" 2
59 1 145 ASN H 1 160 PHE O 1.800 . 2.400 1.876 1.871 1.885 . 0 0 "[ . 1]" 2
60 1 149 ASP H 1 154 LEU O 1.800 . 2.400 2.025 2.022 2.027 . 0 0 "[ . 1]" 2
61 1 149 ASP O 1 153 GLY H 1.800 . 2.400 2.289 2.287 2.290 . 0 0 "[ . 1]" 2
62 1 147 VAL O 1 156 LYS H 1.800 . 2.400 1.860 1.858 1.861 . 0 0 "[ . 1]" 2
63 1 119 ILE O 1 159 ALA H 1.800 . 2.400 1.913 1.910 1.918 . 0 0 "[ . 1]" 2
64 1 145 ASN O 1 160 PHE H 1.800 . 2.400 1.908 1.906 1.909 . 0 0 "[ . 1]" 2
65 1 117 LEU O 1 161 CYS H 1.800 . 2.400 2.160 2.159 2.162 . 0 0 "[ . 1]" 2
66 1 140 PRO O 1 164 VAL H 1.800 . 2.400 2.272 2.271 2.273 . 0 0 "[ . 1]" 2
67 1 165 ASP O 1 168 VAL H 1.800 . 2.400 2.191 2.187 2.198 . 0 0 "[ . 1]" 2
68 1 168 VAL O 1 172 ALA H 1.800 . 2.400 1.854 1.852 1.855 . 0 0 "[ . 1]" 2
69 1 169 THR O 1 173 ILE H 1.800 . 2.400 2.302 2.300 2.303 . 0 0 "[ . 1]" 2
70 1 170 ASP O 1 174 ALA H 1.800 . 2.400 2.331 2.328 2.333 . 0 0 "[ . 1]" 2
71 1 171 GLN O 1 175 GLY H 1.800 . 2.400 2.336 2.334 2.337 . 0 0 "[ . 1]" 2
72 1 172 ALA O 1 176 LEU H 1.800 . 2.400 2.276 2.275 2.278 . 0 0 "[ . 1]" 2
73 1 173 ILE O 1 177 ASN H 1.800 . 2.400 1.934 1.933 1.936 . 0 0 "[ . 1]" 2
74 1 178 GLY H 1 186 LEU O 1.800 . 2.400 1.875 1.874 1.876 . 0 0 "[ . 1]" 2
75 1 176 LEU O 1 179 MET H 1.800 . 2.400 1.933 1.932 1.934 . 0 0 "[ . 1]" 2
76 1 181 LEU H 1 184 LYS O 1.800 . 2.400 2.108 2.108 2.110 . 0 0 "[ . 1]" 2
77 1 181 LEU O 1 184 LYS H 1.800 . 2.400 2.099 2.098 2.100 . 0 0 "[ . 1]" 2
78 1 179 MET O 1 186 LEU H 1.800 . 2.400 1.813 1.810 1.815 . 0 0 "[ . 1]" 2
79 1 120 GLY O 1 187 LEU H 1.800 . 2.400 2.240 2.239 2.240 . 0 0 "[ . 1]" 2
80 1 118 PHE O 1 189 GLN H 1.800 . 2.400 2.327 2.325 2.329 . 0 0 "[ . 1]" 2
81 1 116 LYS O 1 191 ALA H 1.800 . 2.400 1.963 1.962 1.964 . 0 0 "[ . 1]" 2
stop_
save_
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