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5b1l-validation-alt.cif
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5b1l-validation-alt.cif
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data_5B1L-validation-alt
#
_entry.id 5B1L
#
_pdbx_percentile_list.entry_id 5B1L
_pdbx_percentile_list.name all,2.35,xray
#
loop_
_pdbx_percentile_view.entry_id
_pdbx_percentile_view.conditions_id
_pdbx_percentile_view.type
_pdbx_percentile_view.conditions_label
_pdbx_percentile_view.rank
5B1L 1 all_atom_clashscore absolute 49.0
5B1L 2 all_atom_clashscore relative 53.0
5B1L 3 Ramachandran_outlier_percent absolute 100.0
5B1L 4 Ramachandran_outlier_percent relative 100.0
5B1L 5 rotamer_outliers_percent absolute 93.8
5B1L 6 rotamer_outliers_percent relative 97.3
5B1L 7 R_value_R_free absolute 48.3
5B1L 8 R_value_R_free relative 68.7
5B1L 9 RSRZ_outliers_percent absolute 73.3
5B1L 10 RSRZ_outliers_percent relative 82.4
#
loop_
_pdbx_percentile_conditions.id
_pdbx_percentile_conditions.number_entries_total
_pdbx_percentile_conditions.ls_d_res_high
_pdbx_percentile_conditions.ls_d_res_low
1 122126 ? ?
2 1081 2.36 2.36
3 120053 ? ?
4 1066 2.36 2.36
5 120020 ? ?
6 1067 2.36 2.36
7 111664 ? ?
8 1015 2.36 2.36
9 108989 ? ?
10 1002 2.36 2.36
#
loop_
_pdbx_percentile_entity_view.conditions_id
_pdbx_percentile_entity_view.type
_pdbx_percentile_entity_view.label_asym_id
_pdbx_percentile_entity_view.PDB_model_num
_pdbx_percentile_entity_view.entity_id
_pdbx_percentile_entity_view.auth_asym_id
_pdbx_percentile_entity_view.conditions_label
_pdbx_percentile_entity_view.rank
9 RSRZ_outliers_percent A 1 1 A absolute 81.96
10 RSRZ_outliers_percent A 1 1 A relative 89.42
3 Ramachandran_outlier_percent A 1 1 A absolute 100.00
4 Ramachandran_outlier_percent A 1 1 A relative 100.00
5 rotamer_outliers_percent A 1 1 A absolute 100.00
6 rotamer_outliers_percent A 1 1 A relative 100.00
9 RSRZ_outliers_percent E 1 1 E absolute 100.00
10 RSRZ_outliers_percent E 1 1 E relative 100.00
3 Ramachandran_outlier_percent E 1 1 E absolute 100.00
4 Ramachandran_outlier_percent E 1 1 E relative 100.00
5 rotamer_outliers_percent E 1 1 E absolute 100.00
6 rotamer_outliers_percent E 1 1 E relative 100.00
9 RSRZ_outliers_percent B 1 2 B absolute 55.60
10 RSRZ_outliers_percent B 1 2 B relative 66.17
3 Ramachandran_outlier_percent B 1 2 B absolute 100.00
4 Ramachandran_outlier_percent B 1 2 B relative 100.00
5 rotamer_outliers_percent B 1 2 B absolute 100.00
6 rotamer_outliers_percent B 1 2 B relative 100.00
9 RSRZ_outliers_percent F 1 2 F absolute 78.58
10 RSRZ_outliers_percent F 1 2 F relative 86.43
3 Ramachandran_outlier_percent F 1 2 F absolute 100.00
4 Ramachandran_outlier_percent F 1 2 F relative 100.00
5 rotamer_outliers_percent F 1 2 F absolute 69.44
6 rotamer_outliers_percent F 1 2 F relative 79.76
9 RSRZ_outliers_percent C 1 3 C absolute 52.70
10 RSRZ_outliers_percent C 1 3 C relative 64.57
3 Ramachandran_outlier_percent C 1 3 C absolute 100.00
4 Ramachandran_outlier_percent C 1 3 C relative 100.00
5 rotamer_outliers_percent C 1 3 C absolute 100.00
6 rotamer_outliers_percent C 1 3 C relative 100.00
9 RSRZ_outliers_percent G 1 3 G absolute 66.48
10 RSRZ_outliers_percent G 1 3 G relative 76.45
3 Ramachandran_outlier_percent G 1 3 G absolute 100.00
4 Ramachandran_outlier_percent G 1 3 G relative 100.00
5 rotamer_outliers_percent G 1 3 G absolute 100.00
6 rotamer_outliers_percent G 1 3 G relative 100.00
9 RSRZ_outliers_percent D 1 4 D absolute 100.00
10 RSRZ_outliers_percent D 1 4 D relative 100.00
3 Ramachandran_outlier_percent D 1 4 D absolute 100.00
4 Ramachandran_outlier_percent D 1 4 D relative 100.00
5 rotamer_outliers_percent D 1 4 D absolute 100.00
6 rotamer_outliers_percent D 1 4 D relative 100.00
9 RSRZ_outliers_percent H 1 4 H absolute 80.15
10 RSRZ_outliers_percent H 1 4 H relative 87.82
3 Ramachandran_outlier_percent H 1 4 H absolute 100.00
4 Ramachandran_outlier_percent H 1 4 H relative 100.00
5 rotamer_outliers_percent H 1 4 H absolute 100.00
6 rotamer_outliers_percent H 1 4 H relative 100.00
9 RSRZ_outliers_percent I 1 5 I absolute 63.22
10 RSRZ_outliers_percent I 1 5 I relative 74.55
9 RSRZ_outliers_percent J 1 5 J absolute 63.22
10 RSRZ_outliers_percent J 1 5 J relative 74.55
#
_pdbx_dcc_density.entry_id 5B1L
_pdbx_dcc_density.B_babinet 102.147
_pdbx_dcc_density.B_solvent 45.454
_pdbx_dcc_density.B_wilson 39.225
_pdbx_dcc_density.DCC_version '2.23 (2018-02-06)'
_pdbx_dcc_density.I_over_sigI_resh 2.59
_pdbx_dcc_density.reflns_number_obs 75156
_pdbx_dcc_density.K_babinet 0.264
_pdbx_dcc_density.K_solvent 0.317
_pdbx_dcc_density.Padilla-Yeates_L_mean 0.475
_pdbx_dcc_density.Padilla-Yeates_L2_mean 0.304
_pdbx_dcc_density.R_value_R_work 0.20
_pdbx_dcc_density.R_value_R_free 0.24
_pdbx_dcc_density.Rfree-Rwork 0.04
_pdbx_dcc_density.aniso_B[1][1] 37.362
_pdbx_dcc_density.aniso_B[2][2] 48.856
_pdbx_dcc_density.aniso_B[3][3] 32.143
_pdbx_dcc_density.aniso_B[1][2] 0.000
_pdbx_dcc_density.aniso_B[1][3] 0.000
_pdbx_dcc_density.aniso_B[2][3] 0.000
_pdbx_dcc_density.anisotropy 0.424
_pdbx_dcc_density.error
;The largest off-origin peak in the Patterson function is 3.13% of the height of the origin peak. No significant pseudotranslation is detected.
;
_pdbx_dcc_density.iso_B_value_type full
_pdbx_dcc_density.ls_d_res_high 2.35
_pdbx_dcc_density.ls_d_res_low 41.83
_pdbx_dcc_density.reflns_outlier_acentric 2
_pdbx_dcc_density.reflns_outlier_centric 1
_pdbx_dcc_density.ls_percent_reflns_obs 97.62
_pdbx_dcc_density.ls_number_reflns_R_free 3788
_pdbx_dcc_density.ls_percent_reflns_R_free 5.04
_pdbx_dcc_density.wavelength 1.1
#
_pdbx_dcc_density_corr.ordinal 1
_pdbx_dcc_density_corr.program EDS
_pdbx_dcc_density_corr.ls_d_res_high 2.35
_pdbx_dcc_density_corr.ls_d_res_low 48.59
_pdbx_dcc_density_corr.ls_R_factor_R_work 0.21
_pdbx_dcc_density_corr.ls_number_reflns_obs 75156
_pdbx_dcc_density_corr.ls_percent_reflns_obs 97.62
_pdbx_dcc_density_corr.ls_number_reflns_R_free 3788
_pdbx_dcc_density_corr.ls_percent_reflns_R_free 5.04
_pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc 0.943
#
_pdbx_dcc_geometry.entry_id 5B1L
_pdbx_dcc_geometry.Ramachandran_outlier_percent 0.00
_pdbx_dcc_geometry.all_atom_clashscore 6.42
_pdbx_dcc_geometry.angle_overall_rmsz 0.90
_pdbx_dcc_geometry.bond_overall_rmsz 0.75
_pdbx_dcc_geometry.number_angles 18426
_pdbx_dcc_geometry.number_bonds 12727
_pdbx_dcc_geometry.rotamer_outliers_percent 0.16
#
loop_
_pdbx_dcc_entity_geometry.label_asym_id
_pdbx_dcc_entity_geometry.PDB_model_num
_pdbx_dcc_entity_geometry.entity_id
_pdbx_dcc_entity_geometry.auth_asym_id
_pdbx_dcc_entity_geometry.angle_overall_rmsz
_pdbx_dcc_entity_geometry.bond_overall_rmsz
_pdbx_dcc_entity_geometry.number_angles
_pdbx_dcc_entity_geometry.number_bonds
A 1 1 A 0.60 0.48 1092 814
E 1 1 E 0.63 0.53 1092 814
B 1 2 B 0.65 0.50 837 626
F 1 2 F 0.71 0.51 908 680
C 1 3 C 0.58 0.47 1139 845
G 1 3 G 0.57 0.46 1100 815
D 1 4 D 0.64 0.51 990 736
H 1 4 H 0.62 0.48 985 732
I 1 5 I 1.07 0.90 5142 3333
J 1 5 J 1.08 0.94 5141 3332
#
_pdbx_dcc_map_overall.entry_id 5B1L
_pdbx_dcc_map_overall.RSRZ_outliers_percent 1.53
#
loop_
_pdbx_dcc_map.id
_pdbx_dcc_map.PDB_model_num
_pdbx_dcc_map.auth_asym_id
_pdbx_dcc_map.auth_comp_id
_pdbx_dcc_map.auth_seq_id
_pdbx_dcc_map.Biso_mean
_pdbx_dcc_map.RSCC
_pdbx_dcc_map.RSR
_pdbx_dcc_map.RSRZ
_pdbx_dcc_map.occupancy_mean
1 1 A PRO 38 70.930 0.877 0.243 1.915 1.000
2 1 A HIS 39 58.520 0.891 0.114 -0.383 1.000
3 1 A ARG 40 51.300 0.918 0.150 -0.181 1.000
4 1 A TYR 41 43.520 0.971 0.135 0.039 1.000
5 1 A HIS 42 44.440 0.944 0.113 -0.399 1.000
6 1 A PRO 43 39.740 0.953 0.156 0.433 1.000
7 1 A GLY 44 36.620 0.931 0.093 -0.580 1.000
8 1 A THR 45 34.150 0.962 0.137 0.053 1.000
9 1 A VAL 46 33.980 0.959 0.142 0.041 1.000
10 1 A ALA 47 34.630 0.973 0.114 -0.294 1.000
11 1 A LEU 48 37.670 0.959 0.153 0.131 1.000
12 1 A ARG 49 41.670 0.956 0.119 -0.626 1.000
13 1 A GLU 50 41.770 0.960 0.115 -0.729 1.000
14 1 A ILE 51 34.380 0.971 0.118 -0.509 1.000
15 1 A ARG 52 41.520 0.947 0.138 -0.353 1.000
16 1 A ARG 53 42.800 0.924 0.189 0.379 1.000
17 1 A TYR 54 32.840 0.972 0.149 0.312 1.000
18 1 A GLN 55 33.800 0.977 0.157 -0.003 1.000
19 1 A LYS 56 45.860 0.930 0.175 -0.027 1.000
20 1 A SER 57 37.810 0.973 0.104 -0.509 1.000
21 1 A THR 58 35.540 0.981 0.124 -0.176 1.000
22 1 A GLU 59 38.000 0.927 0.147 -0.306 1.000
23 1 A LEU 60 35.590 0.964 0.167 0.389 1.000
24 1 A LEU 61 32.820 0.965 0.166 0.370 1.000
25 1 A ILE 62 34.490 0.938 0.130 -0.285 1.000
26 1 A ARG 63 49.140 0.873 0.176 0.193 1.000
27 1 A LYS 64 46.920 0.941 0.191 0.187 1.000
28 1 A LEU 65 46.140 0.951 0.136 -0.182 1.000
29 1 A PRO 66 41.830 0.966 0.155 0.416 1.000
30 1 A PHE 67 37.310 0.975 0.120 -0.308 1.000
31 1 A GLN 68 50.890 0.946 0.117 -0.581 1.000
32 1 A ARG 69 48.940 0.947 0.160 -0.037 1.000
33 1 A LEU 70 42.150 0.969 0.131 -0.274 1.000
34 1 A VAL 71 41.840 0.975 0.125 -0.278 1.000
35 1 A ARG 72 49.340 0.970 0.114 -0.698 1.000
36 1 A GLU 73 55.700 0.862 0.169 -0.015 1.000
37 1 A ILE 74 47.590 0.974 0.123 -0.416 1.000
38 1 A ALA 75 55.230 0.962 0.138 0.133 1.000
39 1 A GLN 76 70.680 0.869 0.282 1.803 1.000
40 1 A ASP 77 69.720 0.860 0.174 0.421 1.000
41 1 A PHE 78 60.150 0.893 0.140 0.070 1.000
42 1 A LYS 79 67.740 0.853 0.244 0.895 1.000
43 1 A THR 80 78.560 0.830 0.286 2.671 1.000
44 1 A ASP 81 77.680 0.850 0.243 1.451 1.000
45 1 A LEU 82 55.360 0.975 0.171 0.462 1.000
46 1 A ARG 83 63.680 0.861 0.202 0.566 1.000
47 1 A PHE 84 41.620 0.974 0.161 0.466 1.000
48 1 A GLN 85 43.030 0.959 0.165 0.113 1.000
49 1 A SER 86 39.950 0.949 0.097 -0.625 1.000
50 1 A SER 87 35.060 0.975 0.172 0.615 1.000
51 1 A ALA 88 32.920 0.977 0.146 0.276 1.000
52 1 A VAL 89 34.470 0.966 0.163 0.436 1.000
53 1 A MET 90 37.170 0.938 0.143 0.139 1.000
54 1 A ALA 91 29.950 0.964 0.144 0.240 1.000
55 1 A LEU 92 29.640 0.967 0.161 0.278 1.000
56 1 A GLN 93 32.480 0.969 0.138 -0.277 1.000
57 1 A GLU 94 34.000 0.966 0.154 -0.213 1.000
58 1 A ALA 95 27.750 0.993 0.152 0.383 1.000
59 1 A CYS 96 33.050 0.950 0.129 0.223 1.000
60 1 A GLU 97 31.610 0.982 0.163 -0.094 1.000
61 1 A SER 98 31.500 0.952 0.164 0.483 1.000
62 1 A TYR 99 30.890 0.962 0.111 -0.430 1.000
63 1 A LEU 100 27.990 0.973 0.160 0.260 1.000
64 1 A VAL 101 27.990 0.950 0.198 1.094 1.000
65 1 A GLY 102 26.880 0.987 0.144 0.244 1.000
66 1 A LEU 103 27.640 0.985 0.171 0.462 1.000
67 1 A PHE 104 28.660 0.983 0.126 -0.194 1.000
68 1 A GLU 105 34.970 0.951 0.163 -0.094 1.000
69 1 A ASP 106 29.510 0.977 0.119 -0.400 1.000
70 1 A THR 107 27.720 0.985 0.129 -0.088 1.000
71 1 A ASN 108 28.850 0.965 0.109 -0.520 1.000
72 1 A LEU 109 29.250 0.969 0.140 -0.109 1.000
73 1 A CYS 110 27.190 0.976 0.090 -0.606 1.000
74 1 A ALA 111 28.820 0.985 0.090 -0.721 1.000
75 1 A ILE 112 28.630 0.972 0.144 -0.024 1.000
76 1 A HIS 113 28.410 0.979 0.104 -0.547 1.000
77 1 A ALA 114 30.530 0.981 0.095 -0.632 1.000
78 1 A LYS 115 42.990 0.953 0.212 0.467 1.000
79 1 A ARG 116 31.750 0.976 0.115 -0.684 1.000
80 1 A VAL 117 34.120 0.965 0.193 1.000 1.000
81 1 A THR 118 32.440 0.979 0.107 -0.475 1.000
82 1 A ILE 119 28.440 0.978 0.115 -0.565 1.000
83 1 A MET 120 33.960 0.962 0.127 -0.157 1.000
84 1 A PRO 121 32.470 0.966 0.109 -0.368 1.000
85 1 A LYS 122 38.250 0.957 0.175 -0.027 1.000
86 1 A ASP 123 30.810 0.985 0.098 -0.713 1.000
87 1 A ILE 124 31.120 0.940 0.156 0.200 1.000
88 1 A GLN 125 39.900 0.921 0.132 -0.364 1.000
89 1 A LEU 126 30.630 0.944 0.128 -0.330 1.000
90 1 A ALA 127 31.160 0.980 0.110 -0.365 1.000
91 1 A ARG 128 38.020 0.954 0.147 -0.224 1.000
92 1 A ARG 129 45.520 0.891 0.182 0.279 1.000
93 1 A ILE 130 30.320 0.965 0.144 -0.024 1.000
94 1 A ARG 131 36.110 0.970 0.140 -0.325 1.000
95 1 A GLY 132 43.970 0.947 0.131 0.034 1.000
96 1 A GLU 133 48.080 0.934 0.086 -1.112 1.000
97 1 A ARG 134 62.350 0.776 0.223 0.868 1.000
98 1 A CL 301 47.030 0.968 0.124 ? 1.000
99 1 A HOH 401 39.270 0.933 0.121 ? 1.000
100 1 A HOH 402 28.870 0.954 0.169 ? 1.000
101 1 A HOH 403 38.620 0.908 0.183 ? 1.000
102 1 A HOH 404 31.540 0.968 0.157 ? 1.000
103 1 A HOH 405 31.260 0.980 0.188 ? 1.000
104 1 A HOH 406 35.350 0.954 0.164 ? 1.000
105 1 A HOH 407 37.550 0.983 0.130 ? 1.000
106 1 A HOH 408 41.020 0.890 0.180 ? 1.000
107 1 A HOH 409 25.830 0.958 0.293 ? 1.000
108 1 A HOH 410 35.870 0.949 0.107 ? 1.000
109 1 A HOH 411 37.890 0.934 0.197 ? 1.000
110 1 A HOH 412 39.330 0.830 0.256 ? 1.000
111 1 A HOH 413 35.430 0.925 0.173 ? 1.000
112 1 A HOH 414 33.920 0.966 0.161 ? 1.000
113 1 A HOH 415 48.820 0.812 0.234 ? 1.000
114 1 A HOH 416 37.880 0.953 0.184 ? 1.000
115 1 A HOH 417 44.550 0.813 0.292 ? 1.000
116 1 A HOH 418 41.450 0.832 0.282 ? 1.000
117 1 A HOH 419 42.860 0.805 0.262 ? 1.000
118 1 A HOH 420 45.850 0.651 0.376 ? 1.000
119 1 B ASN 25 58.160 0.865 0.196 0.823 1.000
120 1 B ILE 26 47.850 0.965 0.100 -0.845 1.000
121 1 B GLN 27 50.470 0.931 0.163 0.084 1.000
122 1 B GLY 28 47.680 0.952 0.108 -0.338 1.000
123 1 B ILE 29 40.640 0.963 0.143 -0.043 1.000
124 1 B THR 30 40.440 0.963 0.128 -0.105 1.000
125 1 B LYS 31 39.320 0.960 0.188 0.147 1.000
126 1 B PRO 32 36.080 0.968 0.127 -0.061 1.000
127 1 B ALA 33 32.760 0.980 0.119 -0.205 1.000
128 1 B ILE 34 32.490 0.963 0.155 0.181 1.000
129 1 B ARG 35 40.800 0.872 0.236 1.055 1.000
130 1 B ARG 36 31.540 0.979 0.112 -0.727 1.000
131 1 B LEU 37 27.650 0.975 0.116 -0.551 1.000
132 1 B ALA 38 28.200 0.985 0.118 -0.222 1.000
133 1 B ARG 39 33.340 0.976 0.138 -0.353 1.000
134 1 B ARG 40 31.550 0.974 0.134 -0.411 1.000
135 1 B GLY 41 28.890 0.984 0.134 0.082 1.000
136 1 B GLY 42 28.650 0.979 0.116 -0.208 1.000
137 1 B VAL 43 29.700 0.970 0.119 -0.391 1.000
138 1 B LYS 44 34.320 0.974 0.108 -0.921 1.000
139 1 B ARG 45 34.690 0.965 0.131 -0.454 1.000
140 1 B ILE 46 30.450 0.969 0.162 0.312 1.000
141 1 B SER 47 33.410 0.937 0.106 -0.476 1.000
142 1 B GLY 48 35.160 0.970 0.088 -0.661 1.000
143 1 B LEU 49 36.940 0.969 0.148 0.039 1.000
144 1 B ILE 50 30.620 0.964 0.106 -0.733 1.000
145 1 B TYR 51 33.610 0.970 0.124 -0.176 1.000
146 1 B GLU 52 43.090 0.929 0.192 0.290 1.000
147 1 B GLU 53 40.960 0.965 0.111 -0.782 1.000
148 1 B THR 54 31.690 0.966 0.116 -0.316 1.000
149 1 B ARG 55 37.880 0.952 0.125 -0.540 1.000
150 1 B GLY 56 34.450 0.975 0.110 -0.305 1.000
151 1 B VAL 57 32.580 0.967 0.141 0.023 1.000
152 1 B LEU 58 36.530 0.961 0.133 -0.238 1.000
153 1 B LYS 59 44.970 0.961 0.159 -0.240 1.000
154 1 B VAL 60 36.110 0.967 0.149 0.173 1.000
155 1 B PHE 61 33.430 0.975 0.136 -0.006 1.000
156 1 B LEU 62 35.550 0.961 0.140 -0.109 1.000
157 1 B GLU 63 43.370 0.908 0.140 -0.398 1.000
158 1 B ASN 64 40.060 0.936 0.133 -0.150 1.000
159 1 B VAL 65 33.950 0.958 0.164 0.455 1.000
160 1 B ILE 66 36.560 0.965 0.146 0.013 1.000
161 1 B ARG 67 48.260 0.889 0.205 0.609 1.000
162 1 B ASP 68 36.910 0.963 0.134 -0.176 1.000
163 1 B ALA 69 33.260 0.974 0.139 0.151 1.000
164 1 B VAL 70 38.690 0.948 0.152 0.229 1.000
165 1 B THR 71 35.110 0.958 0.161 0.475 1.000
166 1 B TYR 72 32.780 0.958 0.158 0.488 1.000
167 1 B THR 73 36.220 0.978 0.144 0.176 1.000
168 1 B GLU 74 45.100 0.958 0.128 -0.557 1.000
169 1 B HIS 75 34.730 0.968 0.137 -0.005 1.000
170 1 B ALA 76 38.290 0.947 0.106 -0.436 1.000
171 1 B LYS 77 52.720 0.940 0.223 0.614 1.000
172 1 B ARG 78 41.070 0.955 0.120 -0.612 1.000
173 1 B LYS 79 59.790 0.940 0.208 0.414 1.000
174 1 B THR 80 46.820 0.913 0.159 0.439 1.000
175 1 B VAL 81 37.410 0.975 0.154 0.267 1.000
176 1 B THR 82 35.400 0.972 0.139 0.088 1.000
177 1 B ALA 83 32.220 0.982 0.200 1.237 1.000
178 1 B MET 84 36.710 0.968 0.143 0.139 1.000
179 1 B ASP 85 33.780 0.958 0.158 0.182 1.000
180 1 B VAL 86 29.860 0.976 0.175 0.662 1.000
181 1 B VAL 87 27.850 0.974 0.180 0.756 1.000
182 1 B TYR 88 38.050 0.956 0.169 0.703 1.000
183 1 B ALA 89 31.110 0.978 0.187 1.005 1.000
184 1 B LEU 90 30.180 0.979 0.159 0.241 1.000
185 1 B LYS 91 42.980 0.967 0.176 -0.013 1.000
186 1 B ARG 92 47.820 0.805 0.232 0.997 1.000
187 1 B GLN 93 42.720 0.882 0.177 0.286 1.000
188 1 B GLY 94 36.570 0.982 0.189 0.971 1.000
189 1 B ARG 95 38.340 0.911 0.169 0.092 1.000
190 1 B THR 96 30.650 0.960 0.150 0.281 1.000
191 1 B LEU 97 27.790 0.972 0.176 0.554 1.000
192 1 B TYR 98 26.010 0.977 0.154 0.410 1.000
193 1 B GLY 99 31.990 0.972 0.162 0.535 1.000
194 1 B PHE 100 31.930 0.944 0.165 0.542 1.000
195 1 B GLY 101 44.960 0.814 0.272 2.312 1.000
196 1 B GLY 102 46.500 0.570 0.392 4.250 1.000
197 1 B HOH 201 31.420 0.976 0.226 ? 1.000
198 1 B HOH 202 35.420 0.860 0.478 ? 1.000
199 1 B HOH 203 38.260 0.932 0.332 ? 1.000
200 1 B HOH 204 42.890 0.976 0.230 ? 1.000
201 1 B HOH 205 36.560 0.878 0.200 ? 1.000
202 1 B HOH 206 36.920 0.955 0.185 ? 1.000
203 1 B HOH 207 29.190 0.945 0.206 ? 1.000
204 1 B HOH 208 33.260 0.972 0.187 ? 1.000
205 1 B HOH 209 44.190 0.877 0.273 ? 1.000
206 1 B HOH 210 38.830 0.852 0.264 ? 1.000
207 1 B HOH 211 42.970 0.904 0.316 ? 1.000
208 1 C ARG 11 72.760 0.807 0.410 3.555 1.000
209 1 C ALA 12 66.830 0.796 0.285 2.749 1.000
210 1 C LYS 13 66.810 0.885 0.325 1.976 1.000
211 1 C ALA 14 59.050 0.955 0.150 0.347 1.000
212 1 C LYS 15 59.820 0.903 0.231 0.721 1.000
213 1 C THR 16 42.990 0.963 0.086 -0.844 1.000
214 1 C ARG 17 40.360 0.930 0.147 -0.224 1.000
215 1 C SER 18 35.750 0.953 0.097 -0.625 1.000
216 1 C SER 19 40.850 0.966 0.095 -0.658 1.000
217 1 C ARG 20 48.490 0.878 0.166 0.049 1.000
218 1 C ALA 21 35.750 0.973 0.132 0.027 1.000
219 1 C GLY 22 34.730 0.970 0.097 -0.515 1.000
220 1 C LEU 23 33.150 0.955 0.144 -0.035 1.000
221 1 C GLN 24 36.930 0.957 0.132 -0.364 1.000
222 1 C PHE 25 33.210 0.975 0.115 -0.402 1.000
223 1 C PRO 26 33.660 0.974 0.148 0.296 1.000
224 1 C VAL 27 33.080 0.972 0.144 0.079 1.000
225 1 C GLY 28 35.050 0.983 0.127 -0.031 1.000
226 1 C ARG 29 33.730 0.970 0.149 -0.195 1.000
227 1 C VAL 30 33.360 0.982 0.151 0.211 1.000
228 1 C HIS 31 38.770 0.948 0.163 0.422 1.000
229 1 C ARG 32 40.160 0.935 0.202 0.566 1.000
230 1 C LEU 33 35.280 0.967 0.161 0.278 1.000
231 1 C LEU 34 33.200 0.975 0.140 -0.109 1.000
232 1 C ARG 35 50.200 0.900 0.188 0.365 1.000
233 1 C LYS 36 54.460 0.889 0.220 0.574 1.000
234 1 C GLY 37 39.450 0.968 0.204 1.213 1.000
235 1 C ASN 38 46.370 0.885 0.224 1.255 1.000
236 1 C TYR 39 34.930 0.967 0.141 0.156 1.000
237 1 C SER 40 35.510 0.980 0.119 -0.261 1.000
238 1 C GLU 41 50.830 0.873 0.210 0.528 1.000
239 1 C ARG 42 39.120 0.955 0.152 -0.152 1.000
240 1 C VAL 43 35.600 0.971 0.140 0.004 1.000
241 1 C GLY 44 37.030 0.985 0.107 -0.354 1.000
242 1 C ALA 45 36.160 0.983 0.102 -0.507 1.000
243 1 C GLY 46 30.490 0.980 0.115 -0.225 1.000
244 1 C ALA 47 31.130 0.983 0.108 -0.400 1.000
245 1 C PRO 48 30.750 0.981 0.176 0.773 1.000
246 1 C VAL 49 30.570 0.975 0.147 0.135 1.000
247 1 C TYR 50 29.950 0.971 0.137 0.078 1.000
248 1 C LEU 51 27.930 0.964 0.156 0.186 1.000
249 1 C ALA 52 30.120 0.948 0.155 0.436 1.000
250 1 C ALA 53 29.670 0.980 0.124 -0.116 1.000
251 1 C VAL 54 27.750 0.945 0.195 1.038 1.000
252 1 C LEU 55 26.650 0.971 0.185 0.720 1.000
253 1 C GLU 56 31.970 0.975 0.137 -0.438 1.000
254 1 C TYR 57 32.430 0.965 0.174 0.801 1.000
255 1 C LEU 58 27.700 0.969 0.170 0.444 1.000
256 1 C THR 59 29.160 0.969 0.124 -0.176 1.000
257 1 C ALA 60 31.410 0.980 0.127 -0.062 1.000
258 1 C GLU 61 40.520 0.951 0.159 -0.147 1.000
259 1 C ILE 62 31.870 0.956 0.141 -0.080 1.000
260 1 C LEU 63 31.000 0.970 0.154 0.149 1.000
261 1 C GLU 64 37.090 0.943 0.164 -0.081 1.000
262 1 C LEU 65 33.040 0.954 0.154 0.149 1.000
263 1 C ALA 66 32.800 0.977 0.114 -0.294 1.000
264 1 C GLY 67 35.930 0.970 0.114 -0.241 1.000
265 1 C ASN 68 37.950 0.961 0.100 -0.659 1.000
266 1 C ALA 69 39.470 0.960 0.105 -0.454 1.000
267 1 C ALA 70 39.410 0.939 0.157 0.472 1.000
268 1 C ARG 71 51.170 0.905 0.177 0.207 1.000
269 1 C ASP 72 52.540 0.905 0.148 0.033 1.000
270 1 C ASN 73 53.760 0.888 0.211 1.054 1.000
271 1 C LYS 74 58.670 0.942 0.255 1.041 1.000
272 1 C LYS 75 46.430 0.959 0.135 -0.561 1.000
273 1 C THR 76 41.670 0.896 0.209 1.318 1.000
274 1 C ARG 77 39.670 0.940 0.175 0.178 1.000
275 1 C ILE 78 27.000 0.981 0.143 -0.043 1.000
276 1 C ILE 79 26.900 0.975 0.151 0.106 1.000
277 1 C PRO 80 27.660 0.955 0.154 0.399 1.000
278 1 C ARG 81 27.750 0.986 0.142 -0.296 1.000
279 1 C HIS 82 30.520 0.986 0.118 -0.317 1.000
280 1 C LEU 83 27.570 0.982 0.161 0.278 1.000
281 1 C GLN 84 29.920 0.975 0.167 0.142 1.000
282 1 C LEU 85 29.940 0.980 0.150 0.076 1.000
283 1 C ALA 86 32.470 0.983 0.136 0.098 1.000
284 1 C ILE 87 30.720 0.980 0.134 -0.211 1.000
285 1 C ARG 88 32.890 0.966 0.162 -0.009 1.000
286 1 C ASN 89 36.130 0.970 0.095 -0.736 1.000
287 1 C ASP 90 40.730 0.951 0.119 -0.400 1.000
288 1 C GLU 91 56.150 0.846 0.192 0.290 1.000
289 1 C GLU 92 40.690 0.923 0.129 -0.544 1.000
290 1 C LEU 93 32.150 0.979 0.162 0.297 1.000
291 1 C ASN 94 37.030 0.974 0.141 -0.026 1.000
292 1 C LYS 95 45.040 0.969 0.135 -0.561 1.000
293 1 C LEU 96 30.680 0.984 0.161 0.278 1.000
294 1 C LEU 97 28.880 0.978 0.197 0.941 1.000
295 1 C GLY 98 36.140 0.946 0.157 0.454 1.000
296 1 C ARG 99 51.420 0.901 0.210 0.681 1.000
297 1 C VAL 100 28.830 0.978 0.215 1.414 1.000
298 1 C THR 101 27.650 0.980 0.175 0.721 1.000
299 1 C ILE 102 27.610 0.977 0.206 1.132 1.000
300 1 C ALA 103 26.820 0.986 0.219 1.575 1.000
301 1 C GLN 104 36.090 0.920 0.188 0.445 1.000
302 1 C GLY 105 27.150 0.976 0.170 0.664 1.000
303 1 C GLY 106 27.930 0.989 0.150 0.341 1.000
304 1 C VAL 107 28.190 0.982 0.125 -0.278 1.000
305 1 C LEU 108 34.370 0.979 0.123 -0.422 1.000
306 1 C PRO 109 35.860 0.961 0.142 0.194 1.000
307 1 C ASN 110 43.760 0.951 0.132 -0.165 1.000
308 1 C ILE 111 35.520 0.981 0.140 -0.099 1.000
309 1 C GLN 112 38.610 0.957 0.108 -0.711 1.000
310 1 C ALA 113 39.360 0.958 0.089 -0.738 1.000
311 1 C VAL 114 40.010 0.969 0.124 -0.297 1.000
312 1 C LEU 115 33.760 0.958 0.131 -0.274 1.000
313 1 C LEU 116 41.920 0.951 0.138 -0.145 1.000
314 1 C PRO 117 47.090 0.939 0.103 -0.470 1.000
315 1 C LYS 118 70.250 0.670 0.577 5.340 1.000
316 1 C CL 301 36.250 0.995 0.125 ? 1.000
317 1 C HOH 401 38.630 0.961 0.143 ? 1.000
318 1 C HOH 402 40.680 0.731 0.246 ? 1.000
319 1 C HOH 403 42.050 0.795 0.172 ? 1.000
320 1 C HOH 404 35.810 0.780 0.245 ? 1.000
321 1 C HOH 405 37.690 0.833 0.197 ? 1.000
322 1 C HOH 406 36.580 0.924 0.195 ? 1.000
323 1 C HOH 407 41.890 0.852 0.135 ? 1.000
324 1 C HOH 408 35.110 0.892 0.250 ? 1.000
325 1 C HOH 409 35.440 0.990 0.165 ? 1.000
326 1 C HOH 410 36.600 0.838 0.233 ? 1.000
327 1 C HOH 411 37.250 0.960 0.151 ? 1.000
328 1 C HOH 412 37.250 0.808 0.299 ? 1.000
329 1 C HOH 413 40.230 0.849 0.230 ? 1.000
330 1 C HOH 414 29.830 0.920 0.182 ? 1.000
331 1 C HOH 415 45.940 0.821 0.233 ? 1.000
332 1 C HOH 416 23.710 0.980 0.248 ? 1.000
333 1 C HOH 417 40.720 0.894 0.175 ? 1.000
334 1 C HOH 418 39.990 0.905 0.205 ? 1.000
335 1 C HOH 419 36.640 0.931 0.210 ? 1.000
336 1 C HOH 420 37.220 0.924 0.218 ? 1.000
337 1 C HOH 421 45.570 0.881 0.218 ? 1.000
338 1 C HOH 422 28.680 0.925 0.239 ? 1.000
339 1 D GLY 32 62.340 0.941 0.102 -0.435 1.000
340 1 D ARG 33 54.340 0.906 0.146 -0.239 1.000
341 1 D LYS 34 55.900 0.950 0.213 0.481 1.000
342 1 D GLU 35 40.210 0.927 0.169 -0.015 1.000
343 1 D SER 36 30.780 0.966 0.138 0.053 1.000
344 1 D TYR 37 32.000 0.957 0.139 0.117 1.000
345 1 D SER 38 29.410 0.979 0.112 -0.377 1.000
346 1 D ILE 39 33.340 0.980 0.158 0.237 1.000
347 1 D TYR 40 31.540 0.964 0.131 -0.039 1.000
348 1 D VAL 41 28.030 0.982 0.143 0.060 1.000
349 1 D TYR 42 33.250 0.972 0.126 -0.137 1.000
350 1 D LYS 43 35.660 0.971 0.142 -0.467 1.000
351 1 D VAL 44 28.150 0.950 0.186 0.868 1.000
352 1 D LEU 45 30.030 0.979 0.130 -0.293 1.000
353 1 D LYS 46 34.960 0.965 0.145 -0.427 1.000
354 1 D GLN 47 35.350 0.952 0.129 -0.408 1.000
355 1 D VAL 48 32.840 0.948 0.141 0.023 1.000
356 1 D HIS 49 34.510 0.977 0.129 -0.136 1.000
357 1 D PRO 50 34.210 0.962 0.142 0.194 1.000
358 1 D ASP 51 43.460 0.943 0.104 -0.624 1.000
359 1 D THR 52 35.830 0.974 0.116 -0.316 1.000
360 1 D GLY 53 31.740 0.979 0.108 -0.338 1.000
361 1 D ILE 54 27.760 0.974 0.173 0.517 1.000
362 1 D SER 55 29.890 0.973 0.135 0.003 1.000
363 1 D SER 56 32.790 0.976 0.142 0.119 1.000
364 1 D LYS 57 40.240 0.958 0.182 0.067 1.000
365 1 D ALA 58 27.920 0.967 0.160 0.525 1.000
366 1 D MET 59 28.320 0.981 0.111 -0.453 1.000
367 1 D GLY 60 28.080 0.977 0.153 0.389 1.000
368 1 D ILE 61 28.840 0.968 0.198 0.983 1.000
369 1 D MET 62 27.030 0.989 0.160 0.453 1.000
370 1 D ASN 63 29.620 0.974 0.166 0.360 1.000
371 1 D SER 64 27.610 0.982 0.172 0.615 1.000
372 1 D PHE 65 28.520 0.973 0.152 0.296 1.000
373 1 D VAL 66 25.130 0.988 0.189 0.925 1.000
374 1 D ASN 67 27.690 0.972 0.188 0.699 1.000
375 1 D ASP 68 27.840 0.972 0.181 0.525 1.000
376 1 D ILE 69 27.120 0.984 0.171 0.479 1.000
377 1 D PHE 70 30.210 0.972 0.191 1.032 1.000
378 1 D GLU 71 38.500 0.908 0.267 1.282 1.000
379 1 D ARG 72 27.660 0.965 0.203 0.580 1.000
380 1 D ILE 73 26.940 0.986 0.188 0.797 1.000
381 1 D ALA 74 28.960 0.983 0.211 1.432 1.000
382 1 D SER 75 30.800 0.970 0.208 1.210 1.000
383 1 D GLU 76 34.660 0.975 0.211 0.541 1.000
384 1 D ALA 77 30.450 0.983 0.165 0.614 1.000
385 1 D SER 78 29.870 0.969 0.193 0.962 1.000
386 1 D ARG 79 35.190 0.937 0.199 0.523 1.000
387 1 D LEU 80 32.830 0.978 0.165 0.352 1.000
388 1 D ALA 81 34.490 0.981 0.162 0.560 1.000
389 1 D HIS 82 44.790 0.942 0.148 0.176 1.000
390 1 D TYR 83 46.670 0.906 0.166 0.645 1.000
391 1 D ASN 84 41.930 0.931 0.135 -0.119 1.000
392 1 D LYS 85 47.640 0.960 0.105 -0.961 1.000
393 1 D ARG 86 55.290 0.941 0.156 -0.095 1.000
394 1 D SER 87 41.600 0.974 0.156 0.350 1.000
395 1 D THR 88 34.600 0.972 0.115 -0.334 1.000
396 1 D ILE 89 32.070 0.980 0.174 0.535 1.000
397 1 D THR 90 32.120 0.976 0.117 -0.299 1.000
398 1 D SER 91 33.870 0.969 0.117 -0.294 1.000
399 1 D ARG 92 40.410 0.913 0.172 0.135 1.000
400 1 D GLU 93 32.800 0.963 0.161 -0.120 1.000
401 1 D VAL 94 29.670 0.978 0.151 0.211 1.000
402 1 D GLN 95 31.790 0.981 0.120 -0.538 1.000
403 1 D THR 96 27.450 0.988 0.132 -0.035 1.000
404 1 D ALA 97 29.240 0.983 0.129 -0.027 1.000
405 1 D VAL 98 31.880 0.978 0.115 -0.466 1.000
406 1 D ARG 99 37.220 0.950 0.131 -0.454 1.000
407 1 D LEU 100 30.050 0.977 0.177 0.573 1.000
408 1 D LEU 101 34.900 0.957 0.168 0.407 1.000
409 1 D LEU 102 36.430 0.937 0.174 0.517 1.000
410 1 D PRO 103 39.460 0.978 0.091 -0.675 1.000
411 1 D GLY 104 40.380 0.946 0.110 -0.305 1.000
412 1 D GLU 105 49.000 0.847 0.272 1.348 1.000
413 1 D LEU 106 36.710 0.979 0.175 0.536 1.000
414 1 D ALA 107 35.140 0.968 0.148 0.311 1.000
415 1 D LYS 108 47.180 0.955 0.196 0.254 1.000
416 1 D HIS 109 39.780 0.981 0.142 0.077 1.000
417 1 D ALA 110 34.370 0.984 0.129 -0.027 1.000
418 1 D VAL 111 34.550 0.969 0.121 -0.353 1.000
419 1 D SER 112 36.380 0.979 0.128 -0.112 1.000
420 1 D GLU 113 40.570 0.956 0.135 -0.464 1.000
421 1 D GLY 114 34.740 0.987 0.112 -0.273 1.000
422 1 D THR 115 35.570 0.965 0.156 0.387 1.000
423 1 D LYS 116 44.180 0.948 0.159 -0.240 1.000
424 1 D ALA 117 33.290 0.975 0.147 0.294 1.000
425 1 D VAL 118 34.070 0.956 0.132 -0.147 1.000
426 1 D THR 119 40.860 0.952 0.136 0.035 1.000
427 1 D LYS 120 45.210 0.934 0.207 0.401 1.000
428 1 D TYR 121 40.380 0.963 0.115 -0.352 1.000
429 1 D THR 122 46.520 0.911 0.137 0.053 1.000
430 1 D SER 123 53.940 0.913 0.102 -0.542 1.000
431 1 D SER 124 59.580 0.866 0.161 0.433 1.000
432 1 D MN 301 35.980 0.995 0.153 ? 1.000
433 1 D HOH 401 44.450 0.839 0.192 ? 1.000
434 1 D HOH 402 33.690 0.988 0.178 ? 1.000
435 1 D HOH 403 37.990 0.741 0.138 ? 1.000
436 1 D HOH 404 31.780 0.886 0.231 ? 1.000
437 1 D HOH 405 39.320 0.950 0.179 ? 1.000
438 1 D HOH 406 36.430 0.955 0.155 ? 1.000
439 1 D HOH 407 33.810 0.859 0.296 ? 1.000
440 1 D HOH 408 32.800 0.919 0.252 ? 1.000
441 1 D HOH 409 29.730 0.994 0.148 ? 1.000
442 1 D HOH 410 33.930 0.873 0.221 ? 1.000
443 1 D HOH 411 38.530 0.896 0.202 ? 1.000
444 1 D HOH 412 38.540 0.946 0.139 ? 1.000
445 1 D HOH 413 27.590 0.881 0.156 ? 1.000
446 1 D HOH 414 40.510 0.886 0.330 ? 1.000
447 1 D HOH 415 27.970 0.988 0.377 ? 1.000
448 1 D HOH 416 40.530 0.738 0.325 ? 1.000
449 1 E PRO 38 45.430 0.878 0.117 -0.232 1.000
450 1 E HIS 39 48.560 0.957 0.133 -0.071 1.000
451 1 E ARG 40 43.350 0.954 0.155 -0.109 1.000
452 1 E TYR 41 36.850 0.980 0.115 -0.352 1.000
453 1 E HIS 42 42.440 0.936 0.107 -0.498 1.000
454 1 E PRO 43 33.900 0.961 0.106 -0.419 1.000
455 1 E GLY 44 31.750 0.990 0.107 -0.354 1.000
456 1 E THR 45 28.780 0.977 0.114 -0.351 1.000
457 1 E VAL 46 30.420 0.979 0.130 -0.184 1.000
458 1 E ALA 47 29.010 0.967 0.113 -0.311 1.000
459 1 E LEU 48 33.700 0.967 0.161 0.278 1.000
460 1 E ARG 49 40.120 0.948 0.179 0.236 1.000
461 1 E GLU 50 32.020 0.962 0.113 -0.755 1.000
462 1 E ILE 51 27.980 0.970 0.129 -0.304 1.000
463 1 E ARG 52 40.270 0.965 0.138 -0.353 1.000
464 1 E ARG 53 35.870 0.951 0.137 -0.368 1.000
465 1 E TYR 54 28.230 0.970 0.144 0.215 1.000
466 1 E GLN 55 29.770 0.971 0.144 -0.191 1.000
467 1 E LYS 56 44.350 0.934 0.246 0.921 1.000
468 1 E SER 57 30.380 0.970 0.142 0.119 1.000
469 1 E THR 58 29.750 0.976 0.174 0.703 1.000
470 1 E GLU 59 35.240 0.955 0.128 -0.557 1.000
471 1 E LEU 60 31.190 0.978 0.174 0.517 1.000
472 1 E LEU 61 26.750 0.977 0.152 0.112 1.000
473 1 E ILE 62 24.870 0.978 0.182 0.685 1.000
474 1 E ARG 63 33.340 0.932 0.150 -0.181 1.000
475 1 E LYS 64 36.390 0.946 0.182 0.067 1.000
476 1 E LEU 65 29.300 0.964 0.159 0.241 1.000
477 1 E PRO 66 28.390 0.953 0.147 0.279 1.000
478 1 E PHE 67 25.890 0.961 0.155 0.353 1.000
479 1 E GLN 68 35.550 0.946 0.171 0.199 1.000
480 1 E ARG 69 30.520 0.957 0.155 -0.109 1.000
481 1 E LEU 70 25.320 0.976 0.129 -0.311 1.000
482 1 E VAL 71 23.520 0.978 0.165 0.474 1.000
483 1 E ARG 72 36.020 0.955 0.161 -0.023 1.000
484 1 E GLU 73 30.200 0.962 0.121 -0.649 1.000
485 1 E ILE 74 27.580 0.968 0.136 -0.174 1.000
486 1 E ALA 75 30.550 0.969 0.108 -0.400 1.000
487 1 E GLN 76 40.770 0.898 0.171 0.199 1.000
488 1 E ASP 77 34.780 0.975 0.103 -0.639 1.000
489 1 E PHE 78 32.770 0.980 0.115 -0.402 1.000
490 1 E LYS 79 42.120 0.939 0.180 0.040 1.000
491 1 E THR 80 43.580 0.952 0.171 0.650 1.000
492 1 E ASP 81 49.280 0.912 0.171 0.376 1.000
493 1 E LEU 82 39.470 0.962 0.123 -0.422 1.000
494 1 E ARG 83 46.420 0.919 0.189 0.379 1.000
495 1 E PHE 84 32.320 0.973 0.134 -0.043 1.000
496 1 E GLN 85 36.590 0.949 0.166 0.127 1.000
497 1 E SER 86 35.290 0.945 0.130 -0.079 1.000
498 1 E SER 87 30.660 0.982 0.163 0.466 1.000
499 1 E ALA 88 27.460 0.977 0.168 0.667 1.000
500 1 E VAL 89 28.150 0.982 0.146 0.117 1.000
501 1 E MET 90 31.310 0.973 0.153 0.323 1.000
502 1 E ALA 91 25.170 0.979 0.187 1.005 1.000
503 1 E LEU 92 25.310 0.979 0.170 0.444 1.000
504 1 E GLN 93 25.250 0.975 0.172 0.214 1.000
505 1 E GLU 94 27.150 0.966 0.166 -0.054 1.000
506 1 E ALA 95 21.290 0.969 0.128 -0.044 1.000
507 1 E CYS 96 25.860 0.963 0.126 0.160 1.000
508 1 E GLU 97 26.990 0.968 0.166 -0.054 1.000
509 1 E SER 98 26.010 0.979 0.154 0.317 1.000
510 1 E TYR 99 27.200 0.970 0.166 0.645 1.000
511 1 E LEU 100 22.300 0.974 0.172 0.481 1.000
512 1 E VAL 101 24.390 0.983 0.179 0.737 1.000
513 1 E GLY 102 24.090 0.992 0.190 0.987 1.000
514 1 E LEU 103 26.090 0.964 0.161 0.278 1.000
515 1 E PHE 104 23.480 0.980 0.144 0.145 1.000
516 1 E GLU 105 32.010 0.949 0.142 -0.372 1.000
517 1 E ASP 106 27.200 0.978 0.119 -0.400 1.000
518 1 E THR 107 26.390 0.977 0.141 0.123 1.000
519 1 E ASN 108 25.720 0.976 0.155 0.190 1.000
520 1 E LEU 109 28.480 0.981 0.125 -0.385 1.000
521 1 E CYS 110 26.720 0.985 0.084 -0.734 1.000
522 1 E ALA 111 27.810 0.983 0.118 -0.222 1.000
523 1 E ILE 112 29.580 0.961 0.130 -0.285 1.000
524 1 E HIS 113 30.720 0.970 0.106 -0.514 1.000
525 1 E ALA 114 29.800 0.966 0.099 -0.560 1.000
526 1 E LYS 115 38.920 0.943 0.203 0.347 1.000
527 1 E ARG 116 32.060 0.968 0.115 -0.684 1.000
528 1 E VAL 117 31.180 0.950 0.151 0.211 1.000
529 1 E THR 118 28.730 0.982 0.123 -0.193 1.000
530 1 E ILE 119 24.910 0.963 0.134 -0.211 1.000
531 1 E MET 120 30.420 0.974 0.120 -0.287 1.000
532 1 E PRO 121 31.490 0.976 0.131 0.007 1.000
533 1 E LYS 122 37.480 0.917 0.182 0.067 1.000
534 1 E ASP 123 29.300 0.977 0.106 -0.594 1.000
535 1 E ILE 124 29.870 0.957 0.165 0.368 1.000
536 1 E GLN 125 34.710 0.962 0.115 -0.610 1.000
537 1 E LEU 126 27.630 0.966 0.135 -0.201 1.000
538 1 E ALA 127 28.560 0.974 0.124 -0.116 1.000
539 1 E ARG 128 34.870 0.970 0.137 -0.368 1.000
540 1 E ARG 129 41.470 0.901 0.149 -0.195 1.000
541 1 E ILE 130 30.140 0.966 0.112 -0.621 1.000
542 1 E ARG 131 33.780 0.957 0.144 -0.267 1.000
543 1 E GLY 132 39.070 0.944 0.163 0.551 1.000
544 1 E GLU 133 43.160 0.939 0.132 -0.504 1.000
545 1 E ARG 134 65.780 0.789 0.241 1.126 1.000
546 1 E CL 301 50.390 0.988 0.067 ? 1.000
547 1 E HOH 401 33.540 0.957 0.115 ? 1.000
548 1 E HOH 402 46.300 0.647 0.186 ? 1.000
549 1 E HOH 403 43.330 0.920 0.197 ? 1.000
550 1 E HOH 404 28.750 0.926 0.148 ? 1.000
551 1 E HOH 405 32.790 0.913 0.260 ? 1.000
552 1 E HOH 406 35.850 0.876 0.183 ? 1.000
553 1 E HOH 407 28.550 0.974 0.138 ? 1.000
554 1 E HOH 408 23.560 0.932 0.157 ? 1.000
555 1 E HOH 409 35.110 0.885 0.281 ? 1.000
556 1 E HOH 410 29.350 0.950 0.177 ? 1.000
557 1 E HOH 411 31.680 0.971 0.196 ? 1.000
558 1 E HOH 412 33.010 0.989 0.129 ? 1.000
559 1 E HOH 413 43.780 0.960 0.171 ? 1.000
560 1 E HOH 414 28.020 0.969 0.150 ? 1.000
561 1 E HOH 415 43.740 0.938 0.155 ? 1.000
562 1 E HOH 416 32.560 0.915 0.161 ? 1.000
563 1 E HOH 417 28.860 0.984 0.090 ? 1.000
564 1 E HOH 418 30.530 0.934 0.174 ? 1.000
565 1 E HOH 419 29.660 0.882 0.204 ? 1.000
566 1 E HOH 420 40.190 0.560 0.420 ? 1.000
567 1 E HOH 421 43.840 0.749 0.210 ? 1.000
568 1 E HOH 422 37.500 0.905 0.166 ? 1.000
569 1 E HOH 423 38.170 0.791 0.187 ? 1.000
570 1 E HOH 424 41.660 0.822 0.263 ? 1.000
571 1 E HOH 425 40.150 0.922 0.202 ? 1.000
572 1 E HOH 426 30.450 0.916 0.202 ? 1.000
573 1 E HOH 427 37.880 0.840 0.356 ? 1.000
574 1 E HOH 428 29.870 0.940 0.128 ? 1.000
575 1 E HOH 429 38.460 0.967 0.108 ? 1.000
576 1 E HOH 430 35.960 0.744 0.275 ? 1.000
577 1 F ARG 19 68.020 0.672 0.234 1.026 1.000
578 1 F LYS 20 55.450 0.879 0.256 1.055 1.000
579 1 F VAL 21 42.870 0.972 0.145 0.098 1.000
580 1 F LEU 22 35.480 0.985 0.154 0.149 1.000
581 1 F ARG 23 39.080 0.916 0.146 -0.239 1.000
582 1 F ASP 24 40.820 0.933 0.126 -0.296 1.000
583 1 F ASN 25 31.990 0.962 0.137 -0.088 1.000
584 1 F ILE 26 29.360 0.987 0.134 -0.211 1.000
585 1 F GLN 27 38.740 0.943 0.129 -0.408 1.000
586 1 F GLY 28 35.880 0.950 0.128 -0.015 1.000
587 1 F ILE 29 30.770 0.966 0.154 0.162 1.000
588 1 F THR 30 28.550 0.969 0.165 0.545 1.000
589 1 F LYS 31 32.510 0.952 0.213 0.481 1.000
590 1 F PRO 32 27.340 0.975 0.149 0.313 1.000
591 1 F ALA 33 25.770 0.987 0.179 0.863 1.000
592 1 F ILE 34 23.760 0.954 0.182 0.685 1.000
593 1 F ARG 35 33.180 0.937 0.166 0.049 1.000
594 1 F ARG 36 25.590 0.971 0.170 0.106 1.000
595 1 F LEU 37 24.360 0.982 0.164 0.333 1.000
596 1 F ALA 38 21.500 0.979 0.181 0.899 1.000
597 1 F ARG 39 25.420 0.981 0.149 -0.195 1.000
598 1 F ARG 40 25.860 0.978 0.178 0.221 1.000
599 1 F GLY 41 26.400 0.976 0.148 0.309 1.000
600 1 F GLY 42 25.770 0.975 0.135 0.099 1.000
601 1 F VAL 43 24.380 0.969 0.141 0.023 1.000
602 1 F LYS 44 28.640 0.976 0.100 -1.028 1.000
603 1 F ARG 45 29.640 0.982 0.117 -0.655 1.000
604 1 F ILE 46 26.180 0.975 0.128 -0.323 1.000
605 1 F SER 47 29.590 0.969 0.126 -0.145 1.000
606 1 F GLY 48 28.280 0.965 0.110 -0.305 1.000
607 1 F LEU 49 32.390 0.973 0.113 -0.606 1.000
608 1 F ILE 50 26.420 0.963 0.138 -0.136 1.000
609 1 F TYR 51 26.340 0.976 0.138 0.098 1.000
610 1 F GLU 52 35.000 0.952 0.131 -0.517 1.000
611 1 F GLU 53 38.620 0.943 0.133 -0.491 1.000
612 1 F THR 54 24.180 0.968 0.136 0.035 1.000
613 1 F ARG 55 27.870 0.960 0.138 -0.353 1.000
614 1 F GLY 56 26.510 0.954 0.113 -0.257 1.000
615 1 F VAL 57 26.510 0.955 0.147 0.135 1.000
616 1 F LEU 58 25.880 0.973 0.169 0.425 1.000
617 1 F LYS 59 34.740 0.941 0.154 -0.307 1.000
618 1 F VAL 60 29.490 0.967 0.185 0.850 1.000
619 1 F PHE 61 28.730 0.960 0.156 0.372 1.000
620 1 F LEU 62 29.010 0.969 0.178 0.591 1.000
621 1 F GLU 63 36.110 0.946 0.130 -0.530 1.000
622 1 F ASN 64 29.530 0.969 0.179 0.560 1.000
623 1 F VAL 65 26.080 0.982 0.199 1.113 1.000
624 1 F ILE 66 23.810 0.970 0.177 0.591 1.000
625 1 F ARG 67 33.270 0.941 0.158 -0.066 1.000
626 1 F ASP 68 30.920 0.958 0.166 0.301 1.000
627 1 F ALA 69 25.880 0.976 0.196 1.165 1.000
628 1 F VAL 70 28.800 0.982 0.119 -0.391 1.000
629 1 F THR 71 27.780 0.977 0.201 1.178 1.000
630 1 F TYR 72 30.010 0.974 0.166 0.645 1.000
631 1 F THR 73 30.250 0.967 0.180 0.808 1.000
632 1 F GLU 74 37.210 0.954 0.122 -0.636 1.000
633 1 F HIS 75 34.210 0.963 0.146 0.143 1.000
634 1 F ALA 76 33.360 0.982 0.161 0.543 1.000
635 1 F LYS 77 49.410 0.915 0.226 0.654 1.000
636 1 F ARG 78 36.370 0.963 0.134 -0.411 1.000
637 1 F LYS 79 51.300 0.952 0.151 -0.347 1.000
638 1 F THR 80 36.690 0.969 0.135 0.018 1.000
639 1 F VAL 81 29.660 0.985 0.169 0.549 1.000
640 1 F THR 82 29.950 0.972 0.143 0.158 1.000
641 1 F ALA 83 28.500 0.985 0.174 0.774 1.000
642 1 F MET 84 35.270 0.955 0.162 0.490 1.000
643 1 F ASP 85 29.810 0.949 0.135 -0.161 1.000
644 1 F VAL 86 25.090 0.974 0.191 0.962 1.000
645 1 F VAL 87 27.510 0.970 0.256 2.184 1.000
646 1 F TYR 88 37.440 0.911 0.214 1.582 1.000
647 1 F ALA 89 29.940 0.981 0.166 0.632 1.000
648 1 F LEU 90 27.760 0.974 0.201 1.015 1.000
649 1 F LYS 91 43.220 0.950 0.201 0.320 1.000
650 1 F ARG 92 49.390 0.869 0.226 0.911 1.000
651 1 F GLN 93 40.260 0.889 0.209 0.749 1.000
652 1 F GLY 94 36.740 0.976 0.179 0.809 1.000
653 1 F ARG 95 36.130 0.904 0.181 0.264 1.000
654 1 F THR 96 29.860 0.977 0.226 1.617 1.000
655 1 F LEU 97 25.750 0.987 0.217 1.309 1.000
656 1 F TYR 98 26.600 0.967 0.180 0.918 1.000
657 1 F GLY 99 27.570 0.983 0.176 0.761 1.000
658 1 F PHE 100 30.200 0.965 0.138 0.032 1.000
659 1 F GLY 101 44.010 0.944 0.126 -0.047 1.000
660 1 F GLY 102 59.670 0.889 0.150 0.341 1.000
661 1 F HOH 201 30.960 0.968 0.243 ? 1.000
662 1 F HOH 202 38.000 0.786 0.164 ? 1.000
663 1 F HOH 203 34.080 0.716 0.322 ? 1.000
664 1 F HOH 204 33.490 0.881 0.181 ? 1.000
665 1 F HOH 205 25.880 0.975 0.204 ? 1.000
666 1 F HOH 206 34.170 0.908 0.505 ? 1.000
667 1 F HOH 207 32.440 0.973 0.129 ? 1.000
668 1 F HOH 208 32.550 0.924 0.136 ? 1.000
669 1 F HOH 209 34.680 0.920 0.147 ? 1.000
670 1 F HOH 210 39.770 0.959 0.319 ? 1.000
671 1 F HOH 211 26.990 0.964 0.117 ? 1.000
672 1 F HOH 212 39.220 0.873 0.240 ? 1.000
673 1 F HOH 213 32.120 0.950 0.155 ? 1.000
674 1 F HOH 214 32.490 0.986 0.116 ? 1.000
675 1 F HOH 215 34.390 0.942 0.177 ? 1.000
676 1 F HOH 216 38.020 0.925 0.165 ? 1.000
677 1 F HOH 217 34.090 0.942 0.239 ? 1.000
678 1 F HOH 218 42.590 0.916 0.170 ? 1.000
679 1 F HOH 219 27.470 0.933 0.216 ? 1.000
680 1 F HOH 220 40.350 0.896 0.201 ? 1.000
681 1 F HOH 221 44.910 0.915 0.118 ? 1.000
682 1 G LYS 15 62.420 0.776 0.291 1.522 1.000
683 1 G THR 16 48.380 0.928 0.094 -0.703 1.000
684 1 G ARG 17 45.770 0.904 0.152 -0.152 1.000
685 1 G SER 18 45.270 0.942 0.091 -0.724 1.000
686 1 G SER 19 49.200 0.966 0.134 -0.013 1.000
687 1 G ARG 20 59.790 0.906 0.228 0.940 1.000
688 1 G ALA 21 47.820 0.967 0.156 0.454 1.000
689 1 G GLY 22 47.460 0.953 0.124 -0.079 1.000
690 1 G LEU 23 39.590 0.973 0.141 -0.090 1.000
691 1 G GLN 24 43.320 0.955 0.129 -0.408 1.000
692 1 G PHE 25 34.830 0.968 0.099 -0.704 1.000
693 1 G PRO 26 35.080 0.977 0.123 -0.129 1.000
694 1 G VAL 27 33.010 0.983 0.138 -0.034 1.000
695 1 G GLY 28 32.740 0.981 0.124 -0.079 1.000
696 1 G ARG 29 36.180 0.983 0.111 -0.741 1.000
697 1 G VAL 30 29.270 0.986 0.132 -0.147 1.000
698 1 G HIS 31 37.720 0.962 0.117 -0.333 1.000
699 1 G ARG 32 38.750 0.968 0.130 -0.468 1.000
700 1 G LEU 33 32.410 0.981 0.143 -0.053 1.000
701 1 G LEU 34 30.310 0.965 0.149 0.057 1.000
702 1 G ARG 35 51.510 0.796 0.299 1.960 1.000
703 1 G LYS 36 46.380 0.908 0.232 0.734 1.000
704 1 G GLY 37 38.520 0.941 0.173 0.712 1.000
705 1 G ASN 38 42.560 0.861 0.149 0.097 1.000
706 1 G TYR 39 34.540 0.953 0.154 0.410 1.000
707 1 G SER 40 38.060 0.970 0.104 -0.509 1.000
708 1 G GLU 41 49.650 0.921 0.217 0.620 1.000
709 1 G ARG 42 38.800 0.920 0.174 0.164 1.000
710 1 G VAL 43 32.530 0.985 0.136 -0.071 1.000
711 1 G GLY 44 33.690 0.962 0.114 -0.241 1.000
712 1 G ALA 45 34.410 0.956 0.093 -0.667 1.000
713 1 G GLY 46 33.200 0.985 0.094 -0.564 1.000
714 1 G ALA 47 31.110 0.977 0.131 0.009 1.000
715 1 G PRO 48 29.830 0.982 0.113 -0.300 1.000
716 1 G VAL 49 32.080 0.985 0.147 0.135 1.000
717 1 G TYR 50 34.890 0.972 0.125 -0.156 1.000
718 1 G LEU 51 29.270 0.981 0.121 -0.459 1.000
719 1 G ALA 52 31.260 0.969 0.090 -0.721 1.000
720 1 G ALA 53 32.820 0.968 0.120 -0.187 1.000
721 1 G VAL 54 30.970 0.979 0.137 -0.053 1.000
722 1 G LEU 55 29.670 0.976 0.132 -0.256 1.000
723 1 G GLU 56 36.340 0.905 0.130 -0.530 1.000
724 1 G TYR 57 39.520 0.955 0.114 -0.371 1.000
725 1 G LEU 58 32.860 0.974 0.129 -0.311 1.000
726 1 G THR 59 32.590 0.964 0.112 -0.387 1.000
727 1 G ALA 60 39.160 0.976 0.098 -0.578 1.000
728 1 G GLU 61 48.460 0.898 0.169 -0.015 1.000
729 1 G ILE 62 38.450 0.971 0.132 -0.248 1.000
730 1 G LEU 63 37.580 0.968 0.113 -0.606 1.000
731 1 G GLU 64 47.730 0.907 0.181 0.144 1.000
732 1 G LEU 65 40.770 0.946 0.165 0.352 1.000
733 1 G ALA 66 40.140 0.976 0.149 0.329 1.000
734 1 G GLY 67 45.270 0.975 0.079 -0.806 1.000
735 1 G ASN 68 46.160 0.959 0.110 -0.505 1.000
736 1 G ALA 69 48.060 0.944 0.144 0.240 1.000
737 1 G ALA 70 50.460 0.899 0.125 -0.098 1.000
738 1 G ARG 71 69.870 0.897 0.348 2.664 1.000
739 1 G ASP 72 55.400 0.900 0.121 -0.370 1.000
740 1 G ASN 73 61.760 0.873 0.174 0.483 1.000
741 1 G LYS 74 70.880 0.853 0.495 4.246 1.000
742 1 G LYS 75 57.930 0.916 0.192 0.200 1.000
743 1 G THR 76 55.130 0.935 0.139 0.088 1.000
744 1 G ARG 77 45.800 0.905 0.112 -0.727 1.000
745 1 G ILE 78 37.850 0.948 0.169 0.442 1.000
746 1 G ILE 79 35.340 0.974 0.125 -0.379 1.000
747 1 G PRO 80 31.850 0.974 0.125 -0.095 1.000
748 1 G ARG 81 33.650 0.972 0.125 -0.540 1.000
749 1 G HIS 82 37.560 0.967 0.137 -0.005 1.000
750 1 G LEU 83 30.440 0.976 0.111 -0.643 1.000
751 1 G GLN 84 35.860 0.953 0.139 -0.263 1.000
752 1 G LEU 85 35.600 0.973 0.130 -0.293 1.000
753 1 G ALA 86 39.850 0.962 0.151 0.365 1.000
754 1 G ILE 87 35.540 0.957 0.127 -0.341 1.000
755 1 G ARG 88 35.650 0.964 0.108 -0.784 1.000
756 1 G ASN 89 37.710 0.978 0.097 -0.705 1.000
757 1 G ASP 90 44.820 0.946 0.109 -0.549 1.000
758 1 G GLU 91 53.300 0.852 0.193 0.303 1.000
759 1 G GLU 92 45.940 0.961 0.098 -0.954 1.000
760 1 G LEU 93 37.120 0.976 0.096 -0.919 1.000
761 1 G ASN 94 37.390 0.974 0.102 -0.628 1.000
762 1 G LYS 95 46.130 0.955 0.150 -0.360 1.000
763 1 G LEU 96 31.990 0.977 0.146 0.002 1.000
764 1 G LEU 97 32.580 0.968 0.146 0.002 1.000
765 1 G GLY 98 35.380 0.979 0.117 -0.192 1.000
766 1 G ARG 99 49.810 0.874 0.235 1.040 1.000
767 1 G VAL 100 30.870 0.983 0.167 0.511 1.000
768 1 G THR 101 31.820 0.981 0.127 -0.123 1.000
769 1 G ILE 102 32.540 0.933 0.172 0.498 1.000
770 1 G ALA 103 29.680 0.978 0.134 0.062 1.000
771 1 G GLN 104 38.550 0.924 0.191 0.488 1.000
772 1 G GLY 105 30.800 0.988 0.111 -0.289 1.000
773 1 G GLY 106 31.200 0.976 0.096 -0.532 1.000
774 1 G VAL 107 33.840 0.963 0.145 0.098 1.000
775 1 G LEU 108 39.050 0.950 0.154 0.149 1.000
776 1 G PRO 109 45.200 0.970 0.148 0.296 1.000
777 1 G ASN 110 49.060 0.921 0.130 -0.196 1.000
778 1 G ILE 111 38.720 0.970 0.140 -0.099 1.000
779 1 G GLN 112 40.840 0.951 0.132 -0.364 1.000
780 1 G ALA 113 39.450 0.963 0.140 0.169 1.000
781 1 G VAL 114 41.810 0.972 0.144 0.079 1.000
782 1 G LEU 115 36.090 0.983 0.121 -0.459 1.000
783 1 G LEU 116 44.730 0.950 0.171 0.462 1.000
784 1 G PRO 117 55.430 0.908 0.154 0.399 1.000
785 1 G LYS 118 67.760 0.809 0.276 1.322 1.000
786 1 G CL 301 35.560 0.988 0.092 ? 1.000
787 1 G HOH 401 37.450 0.935 0.155 ? 1.000
788 1 G HOH 402 40.320 0.853 0.323 ? 1.000
789 1 G HOH 403 47.340 0.837 0.097 ? 1.000
790 1 G HOH 404 36.470 0.936 0.172 ? 1.000
791 1 G HOH 405 45.800 0.799 0.253 ? 1.000
792 1 G HOH 406 35.880 0.877 0.186 ? 1.000
793 1 G HOH 407 40.920 0.835 0.213 ? 1.000
794 1 G HOH 408 41.940 0.849 0.184 ? 1.000
795 1 G HOH 409 39.970 0.941 0.136 ? 1.000
796 1 G HOH 410 34.530 0.950 0.144 ? 1.000
797 1 G HOH 411 30.000 0.867 0.187 ? 1.000
798 1 G HOH 412 24.660 0.953 0.170 ? 1.000
799 1 H ARG 33 63.020 0.762 0.328 2.376 1.000
800 1 H LYS 34 59.230 0.878 0.297 1.602 1.000
801 1 H GLU 35 46.970 0.907 0.179 0.118 1.000
802 1 H SER 36 38.220 0.954 0.118 -0.278 1.000
803 1 H TYR 37 30.100 0.976 0.122 -0.215 1.000
804 1 H SER 38 38.440 0.963 0.138 0.053 1.000
805 1 H ILE 39 39.440 0.974 0.132 -0.248 1.000
806 1 H TYR 40 36.790 0.975 0.125 -0.156 1.000
807 1 H VAL 41 34.150 0.976 0.105 -0.654 1.000
808 1 H TYR 42 46.320 0.937 0.091 -0.820 1.000
809 1 H LYS 43 46.080 0.964 0.157 -0.267 1.000
810 1 H VAL 44 40.510 0.950 0.097 -0.805 1.000