5b1l-validation-alt.cif

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 
811  1 H LEU 45  42.330  0.963 0.143 -0.053 1.000 
812  1 H LYS 46  48.350  0.945 0.119 -0.774 1.000 
813  1 H GLN 47  52.220  0.889 0.160 0.040  1.000 
814  1 H VAL 48  48.480  0.963 0.146 0.117  1.000 
815  1 H HIS 49  48.310  0.951 0.108 -0.481 1.000 
816  1 H PRO 50  49.990  0.966 0.117 -0.232 1.000 
817  1 H ASP 51  57.540  0.840 0.150 0.063  1.000 
818  1 H THR 52  48.690  0.922 0.117 -0.299 1.000 
819  1 H GLY 53  41.910  0.960 0.126 -0.047 1.000 
820  1 H ILE 54  36.390  0.962 0.144 -0.024 1.000 
821  1 H SER 55  34.770  0.966 0.130 -0.079 1.000 
822  1 H SER 56  40.710  0.951 0.136 0.020  1.000 
823  1 H LYS 57  45.550  0.946 0.176 -0.013 1.000 
824  1 H ALA 58  31.890  0.973 0.123 -0.133 1.000 
825  1 H MET 59  31.940  0.982 0.127 -0.157 1.000 
826  1 H GLY 60  29.090  0.977 0.148 0.309  1.000 
827  1 H ILE 61  30.300  0.972 0.162 0.312  1.000 
828  1 H MET 62  28.950  0.979 0.149 0.250  1.000 
829  1 H ASN 63  33.170  0.940 0.158 0.236  1.000 
830  1 H SER 64  28.270  0.984 0.135 0.003  1.000 
831  1 H PHE 65  27.990  0.965 0.145 0.164  1.000 
832  1 H VAL 66  28.050  0.986 0.144 0.079  1.000 
833  1 H ASN 67  29.600  0.965 0.132 -0.165 1.000 
834  1 H ASP 68  27.300  0.977 0.125 -0.310 1.000 
835  1 H ILE 69  26.660  0.968 0.133 -0.229 1.000 
836  1 H PHE 70  27.650  0.971 0.130 -0.119 1.000 
837  1 H GLU 71  37.010  0.914 0.202 0.422  1.000 
838  1 H ARG 72  27.460  0.968 0.154 -0.124 1.000 
839  1 H ILE 73  26.240  0.987 0.153 0.144  1.000 
840  1 H ALA 74  26.860  0.977 0.156 0.454  1.000 
841  1 H SER 75  27.030  0.965 0.177 0.698  1.000 
842  1 H GLU 76  30.300  0.981 0.173 0.038  1.000 
843  1 H ALA 77  27.860  0.976 0.114 -0.294 1.000 
844  1 H SER 78  29.980  0.977 0.168 0.549  1.000 
845  1 H ARG 79  36.180  0.970 0.145 -0.253 1.000 
846  1 H LEU 80  30.690  0.958 0.162 0.297  1.000 
847  1 H ALA 81  32.670  0.953 0.169 0.685  1.000 
848  1 H HIS 82  40.890  0.871 0.211 1.210  1.000 
849  1 H TYR 83  40.410  0.928 0.164 0.605  1.000 
850  1 H ASN 84  37.450  0.931 0.160 0.267  1.000 
851  1 H LYS 85  43.190  0.957 0.179 0.027  1.000 
852  1 H ARG 86  48.250  0.951 0.133 -0.425 1.000 
853  1 H SER 87  38.960  0.976 0.138 0.053  1.000 
854  1 H THR 88  35.240  0.978 0.142 0.141  1.000 
855  1 H ILE 89  29.490  0.977 0.149 0.069  1.000 
856  1 H THR 90  32.780  0.982 0.111 -0.404 1.000 
857  1 H SER 91  33.950  0.956 0.145 0.169  1.000 
858  1 H ARG 92  40.750  0.917 0.148 -0.210 1.000 
859  1 H GLU 93  34.220  0.968 0.121 -0.649 1.000 
860  1 H VAL 94  31.570  0.952 0.103 -0.692 1.000 
861  1 H GLN 95  35.020  0.958 0.115 -0.610 1.000 
862  1 H THR 96  31.710  0.969 0.145 0.193  1.000 
863  1 H ALA 97  31.660  0.982 0.100 -0.543 1.000 
864  1 H VAL 98  32.730  0.973 0.175 0.662  1.000 
865  1 H ARG 99  37.830  0.938 0.135 -0.397 1.000 
866  1 H LEU 100 31.360  0.967 0.133 -0.238 1.000 
867  1 H LEU 101 31.920  0.971 0.146 0.002  1.000 
868  1 H LEU 102 37.470  0.943 0.131 -0.274 1.000 
869  1 H PRO 103 40.240  0.976 0.107 -0.402 1.000 
870  1 H GLY 104 43.110  0.962 0.114 -0.241 1.000 
871  1 H GLU 105 53.890  0.872 0.195 0.329  1.000 
872  1 H LEU 106 40.990  0.938 0.171 0.462  1.000 
873  1 H ALA 107 40.010  0.913 0.127 -0.062 1.000 
874  1 H LYS 108 51.920  0.910 0.158 -0.254 1.000 
875  1 H HIS 109 48.930  0.936 0.119 -0.300 1.000 
876  1 H ALA 110 42.370  0.971 0.114 -0.294 1.000 
877  1 H VAL 111 40.930  0.947 0.153 0.248  1.000 
878  1 H SER 112 47.490  0.942 0.149 0.235  1.000 
879  1 H GLU 113 48.920  0.935 0.140 -0.398 1.000 
880  1 H GLY 114 40.310  0.969 0.145 0.260  1.000 
881  1 H THR 115 43.310  0.953 0.135 0.018  1.000 
882  1 H LYS 116 52.320  0.932 0.182 0.067  1.000 
883  1 H ALA 117 40.540  0.967 0.112 -0.329 1.000 
884  1 H VAL 118 39.060  0.976 0.132 -0.147 1.000 
885  1 H THR 119 46.270  0.961 0.168 0.598  1.000 
886  1 H LYS 120 52.260  0.938 0.212 0.467  1.000 
887  1 H TYR 121 46.110  0.957 0.137 0.078  1.000 
888  1 H THR 122 50.970  0.924 0.143 0.158  1.000 
889  1 H SER 123 60.950  0.942 0.229 1.557  1.000 
890  1 H SER 124 61.170  0.875 0.225 1.491  1.000 
891  1 H HOH 201 34.010  0.887 0.139 ?      1.000 
892  1 H HOH 202 29.830  0.893 0.209 ?      1.000 
893  1 H HOH 203 36.390  0.909 0.126 ?      1.000 
894  1 H HOH 204 43.280  0.901 0.313 ?      1.000 
895  1 H HOH 205 38.160  0.932 0.190 ?      1.000 
896  1 H HOH 206 39.210  0.968 0.128 ?      1.000 
897  1 H HOH 207 41.950  0.890 0.128 ?      1.000 
898  1 I DT  2   90.170  0.827 0.295 2.118  1.000 
899  1 I DC  3   81.780  0.897 0.247 1.605  1.000 
900  1 I DA  4   73.600  0.853 0.170 0.267  1.000 
901  1 I DA  5   65.720  0.901 0.172 0.299  1.000 
902  1 I DT  6   60.100  0.905 0.158 0.011  1.000 
903  1 I DA  7   63.590  0.885 0.168 0.235  1.000 
904  1 I DT  8   66.070  0.876 0.155 -0.035 1.000 
905  1 I DC  9   79.840  0.858 0.213 1.032  1.000 
906  1 I DC  10  84.610  0.881 0.194 0.712  1.000 
907  1 I DA  11  82.920  0.862 0.272 1.878  1.000 
908  1 I DC  12  74.710  0.876 0.228 1.285  1.000 
909  1 I DC  13  65.980  0.919 0.170 0.307  1.000 
910  1 I DT  14  60.940  0.933 0.165 0.118  1.000 
911  1 I DG  15  54.590  0.943 0.106 -0.785 1.000 
912  1 I DC  16  53.010  0.961 0.141 -0.182 1.000 
913  1 I DA  17  51.100  0.951 0.121 -0.507 1.000 
914  1 I DG  18  42.620  0.953 0.119 -0.540 1.000 
915  1 I DA  19  36.110  0.964 0.118 -0.555 1.000 
916  1 I DT  20  36.170  0.961 0.135 -0.343 1.000 
917  1 I DT  21  43.100  0.967 0.114 -0.666 1.000 
918  1 I DC  22  47.050  0.950 0.130 -0.368 1.000 
919  1 I DT  23  52.170  0.917 0.214 0.872  1.000 
920  1 I DA  24  54.400  0.921 0.157 0.062  1.000 
921  1 I DC  25  59.200  0.918 0.157 0.088  1.000 
922  1 I DC  26  53.510  0.954 0.120 -0.536 1.000 
923  1 I DA  27  50.770  0.956 0.113 -0.633 1.000 
924  1 I DA  28  47.350  0.970 0.116 -0.586 1.000 
925  1 I DA  29  45.390  0.954 0.135 -0.286 1.000 
926  1 I DA  30  45.090  0.965 0.137 -0.254 1.000 
927  1 I DG  31  52.880  0.956 0.135 -0.238 1.000 
928  1 I DT  32  60.270  0.929 0.141 -0.251 1.000 
929  1 I DG  33  62.580  0.921 0.161 0.253  1.000 
930  1 I DT  34  63.450  0.910 0.109 -0.743 1.000 
931  1 I DA  35  63.360  0.912 0.147 -0.096 1.000 
932  1 I DT  36  62.280  0.942 0.167 0.149  1.000 
933  1 I DT  37  59.320  0.925 0.110 -0.728 1.000 
934  1 I DT  38  60.750  0.899 0.150 -0.112 1.000 
935  1 I DG  39  74.220  0.798 0.171 0.442  1.000 
936  1 I DG  40  87.490  0.787 0.179 0.592  1.000 
937  1 I DA  41  94.830  0.844 0.254 1.594  1.000 
938  1 I DA  42  101.730 0.770 0.270 1.847  1.000 
939  1 I DA  43  101.650 0.827 0.282 2.036  1.000 
940  1 I DC  44  100.110 0.787 0.341 3.191  1.000 
941  1 I DT  45  92.110  0.863 0.239 1.257  1.000 
942  1 I DG  46  89.620  0.830 0.232 1.592  1.000 
943  1 I DC  47  88.850  0.888 0.145 -0.115 1.000 
944  1 I DT  48  80.970  0.866 0.153 -0.066 1.000 
945  1 I DC  49  70.420  0.900 0.155 0.054  1.000 
946  1 I DC  50  68.860  0.933 0.137 -0.250 1.000 
947  1 I DA  51  76.040  0.908 0.133 -0.318 1.000 
948  1 I DT  52  77.090  0.897 0.122 -0.543 1.000 
949  1 I DC  53  74.990  0.906 0.140 -0.199 1.000 
950  1 I DA  54  68.860  0.911 0.176 0.362  1.000 
951  1 I DA  55  58.050  0.919 0.137 -0.254 1.000 
952  1 I DA  56  54.390  0.950 0.153 -0.002 1.000 
953  1 I DA  57  64.380  0.902 0.166 0.204  1.000 
954  1 I DG  58  65.240  0.922 0.141 -0.125 1.000 
955  1 I DG  59  59.580  0.922 0.153 0.102  1.000 
956  1 I DC  60  50.590  0.964 0.141 -0.182 1.000 
957  1 I DA  61  52.970  0.946 0.138 -0.239 1.000 
958  1 I DT  62  59.520  0.943 0.124 -0.512 1.000 
959  1 I DG  63  62.660  0.909 0.153 0.102  1.000 
960  1 I DT  64  62.980  0.938 0.124 -0.512 1.000 
961  1 I DT  65  59.560  0.937 0.111 -0.712 1.000 
962  1 I DC  66  53.930  0.953 0.137 -0.250 1.000 
963  1 I DA  67  45.500  0.961 0.136 -0.270 1.000 
964  1 I DG  68  41.810  0.967 0.103 -0.842 1.000 
965  1 I DC  69  35.390  0.976 0.115 -0.621 1.000 
966  1 I DT  70  33.690  0.976 0.110 -0.728 1.000 
967  1 I DG  71  43.470  0.941 0.123 -0.464 1.000 
968  1 I DA  72  50.870  0.929 0.149 -0.065 1.000 
969  1 I DA  73  51.420  0.949 0.130 -0.365 1.000 
970  1 I DT  74  54.870  0.935 0.158 0.011  1.000 
971  1 I DT  75  55.540  0.927 0.119 -0.589 1.000 
972  1 I DC  76  54.560  0.912 0.124 -0.469 1.000 
973  1 I DA  77  51.830  0.918 0.122 -0.491 1.000 
974  1 I DG  78  53.130  0.925 0.132 -0.294 1.000 
975  1 I DC  79  44.880  0.934 0.113 -0.654 1.000 
976  1 I DT  80  38.860  0.963 0.110 -0.728 1.000 
977  1 I DG  81  31.530  0.977 0.116 -0.596 1.000 
978  1 I DA  82  32.060  0.982 0.120 -0.523 1.000 
979  1 I DA  83  40.290  0.969 0.122 -0.491 1.000 
980  1 I DC  84  47.990  0.903 0.137 -0.250 1.000 
981  1 I DA  85  43.990  0.949 0.127 -0.412 1.000 
982  1 I DT  86  46.940  0.943 0.116 -0.635 1.000 
983  1 I DG  87  44.230  0.961 0.089 -1.106 1.000 
984  1 I DC  88  45.940  0.952 0.125 -0.452 1.000 
985  1 I DC  89  46.590  0.970 0.118 -0.570 1.000 
986  1 I DT  90  38.920  0.967 0.143 -0.220 1.000 
987  1 I DT  91  41.310  0.974 0.130 -0.420 1.000 
988  1 I DT  92  58.140  0.929 0.125 -0.497 1.000 
989  1 I DT  93  61.980  0.920 0.117 -0.620 1.000 
990  1 I DG  94  55.670  0.946 0.127 -0.389 1.000 
991  1 I DA  95  53.600  0.953 0.167 0.220  1.000 
992  1 I DT  96  58.900  0.900 0.203 0.703  1.000 
993  1 I DG  97  63.850  0.872 0.230 1.555  1.000 
994  1 I DG  98  62.830  0.892 0.193 0.857  1.000 
995  1 I DA  99  60.080  0.914 0.169 0.251  1.000 
996  1 I DG  100 53.910  0.898 0.135 -0.238 1.000 
997  1 I DC  101 55.750  0.947 0.150 -0.030 1.000 
998  1 I DA  102 65.110  0.866 0.127 -0.412 1.000 
999  1 I DG  103 67.390  0.888 0.154 0.121  1.000 
1000 1 I DT  104 67.320  0.922 0.104 -0.820 1.000 
1001 1 I DT  105 67.830  0.897 0.131 -0.405 1.000 
1002 1 I DT  106 66.750  0.885 0.163 0.088  1.000 
1003 1 I DC  107 61.630  0.922 0.125 -0.452 1.000 
1004 1 I DC  108 59.750  0.929 0.151 -0.013 1.000 
1005 1 I DA  109 56.940  0.946 0.127 -0.412 1.000 
1006 1 I DA  110 52.450  0.934 0.119 -0.539 1.000 
1007 1 I DA  111 46.840  0.932 0.124 -0.460 1.000 
1008 1 I DT  112 39.370  0.973 0.130 -0.420 1.000 
1009 1 I DA  113 46.680  0.951 0.130 -0.365 1.000 
1010 1 I DC  114 49.610  0.963 0.118 -0.570 1.000 
1011 1 I DA  115 53.570  0.937 0.131 -0.349 1.000 
1012 1 I DC  116 55.770  0.942 0.141 -0.182 1.000 
1013 1 I DT  117 49.550  0.953 0.128 -0.451 1.000 
1014 1 I DT  118 46.070  0.958 0.123 -0.528 1.000 
1015 1 I DT  119 43.270  0.943 0.112 -0.697 1.000 
1016 1 I DT  120 43.080  0.968 0.105 -0.805 1.000 
1017 1 I DG  121 42.950  0.949 0.132 -0.294 1.000 
1018 1 I DG  122 41.330  0.972 0.122 -0.483 1.000 
1019 1 I DT  123 44.260  0.975 0.122 -0.543 1.000 
1020 1 I DA  124 47.290  0.965 0.104 -0.776 1.000 
1021 1 I DG  125 47.620  0.957 0.123 -0.464 1.000 
1022 1 I DA  126 45.960  0.955 0.134 -0.302 1.000 
1023 1 I DA  127 48.910  0.949 0.115 -0.602 1.000 
1024 1 I DT  128 52.540  0.952 0.128 -0.451 1.000 
1025 1 I DC  129 52.440  0.943 0.134 -0.300 1.000 
1026 1 I DT  130 52.760  0.938 0.130 -0.420 1.000 
1027 1 I DG  131 54.440  0.915 0.134 -0.257 1.000 
1028 1 I DC  132 60.340  0.897 0.146 -0.098 1.000 
1029 1 I DA  133 66.650  0.915 0.132 -0.333 1.000 
1030 1 I DG  134 66.330  0.887 0.142 -0.106 1.000 
1031 1 I DG  135 64.390  0.884 0.181 0.630  1.000 
1032 1 I DT  136 61.060  0.900 0.148 -0.143 1.000 
1033 1 I DG  137 71.780  0.804 0.191 0.819  1.000 
1034 1 I DG  138 76.950  0.869 0.165 0.328  1.000 
1035 1 I DA  139 76.630  0.884 0.188 0.551  1.000 
1036 1 I DT  140 75.990  0.863 0.194 0.565  1.000 
1037 1 I DA  141 70.390  0.917 0.147 -0.096 1.000 
1038 1 I DT  142 58.960  0.940 0.143 -0.220 1.000 
1039 1 I DT  143 54.630  0.968 0.122 -0.543 1.000 
1040 1 I DG  144 61.140  0.914 0.115 -0.615 1.000 
1041 1 I DA  145 68.120  0.902 0.181 0.441  1.000 
1042 1 I DT  146 73.580  0.833 0.281 1.903  1.000 
1043 1 I MN  301 55.450  0.975 0.132 ?      1.000 
1044 1 I MN  302 59.140  0.978 0.112 ?      1.000 
1045 1 I MN  303 72.650  0.956 0.158 ?      1.000 
1046 1 I MN  304 55.740  0.924 0.084 ?      1.000 
1047 1 I MN  305 67.690  0.946 0.045 ?      1.000 
1048 1 I MN  306 87.190  0.843 0.069 ?      1.000 
1049 1 I HOH 401 51.080  0.896 0.141 ?      1.000 
1050 1 I HOH 402 53.960  0.728 0.089 ?      1.000 
1051 1 I HOH 403 49.300  0.897 0.194 ?      1.000 
1052 1 I HOH 404 36.820  0.923 0.126 ?      1.000 
1053 1 I HOH 405 55.140  0.621 0.167 ?      1.000 
1054 1 I HOH 406 47.870  0.950 0.113 ?      1.000 
1055 1 I HOH 407 59.290  0.805 0.107 ?      1.000 
1056 1 I HOH 408 45.530  0.899 0.144 ?      1.000 
1057 1 I HOH 409 38.050  0.930 0.134 ?      1.000 
1058 1 I HOH 410 38.460  0.981 0.374 ?      1.000 
1059 1 I HOH 411 44.610  0.935 0.159 ?      1.000 
1060 1 I HOH 412 36.690  0.866 0.156 ?      1.000 
1061 1 I HOH 413 30.120  0.972 0.312 ?      1.000 
1062 1 I HOH 414 43.270  0.646 0.245 ?      1.000 
1063 1 I HOH 415 44.420  0.848 0.225 ?      1.000 
1064 1 I HOH 416 36.850  0.933 0.267 ?      1.000 
1065 1 I HOH 417 43.160  0.948 0.160 ?      1.000 
1066 1 I HOH 418 41.480  0.825 0.142 ?      1.000 
1067 1 I HOH 419 44.390  0.962 0.295 ?      1.000 
1068 1 I HOH 420 39.110  0.835 0.246 ?      1.000 
1069 1 I HOH 421 37.460  0.850 0.289 ?      1.000 
1070 1 I HOH 422 43.620  0.639 0.265 ?      1.000 
1071 1 I HOH 423 33.480  0.901 0.188 ?      1.000 
1072 1 I HOH 424 46.590  0.774 0.143 ?      1.000 
1073 1 I HOH 425 38.010  0.908 0.143 ?      1.000 
1074 1 I HOH 426 41.680  0.882 0.351 ?      1.000 
1075 1 I HOH 427 38.410  0.690 0.379 ?      1.000 
1076 1 I HOH 428 36.580  0.969 0.142 ?      1.000 
1077 1 I HOH 429 39.950  0.950 0.180 ?      1.000 
1078 1 I HOH 430 37.320  0.916 0.135 ?      1.000 
1079 1 I HOH 431 44.740  0.626 0.342 ?      1.000 
1080 1 I HOH 432 60.490  0.961 0.100 ?      1.000 
1081 1 I HOH 433 45.090  0.934 0.167 ?      1.000 
1082 1 I HOH 434 50.470  0.892 0.156 ?      1.000 
1083 1 I HOH 435 38.740  0.987 0.090 ?      1.000 
1084 1 I HOH 436 62.840  0.565 0.147 ?      1.000 
1085 1 I HOH 437 52.680  0.808 0.289 ?      1.000 
1086 1 I HOH 438 44.990  0.966 0.249 ?      1.000 
1087 1 I HOH 439 39.520  0.880 0.246 ?      1.000 
1088 1 I HOH 440 49.650  0.905 0.259 ?      1.000 
1089 1 I HOH 441 51.810  0.979 0.122 ?      1.000 
1090 1 J DA  147 78.280  0.821 0.240 1.373  1.000 
1091 1 J DT  148 86.920  0.814 0.271 1.749  1.000 
1092 1 J DC  149 87.280  0.820 0.286 2.263  1.000 
1093 1 J DA  150 85.590  0.837 0.184 0.488  1.000 
1094 1 J DA  151 78.950  0.878 0.198 0.709  1.000 
1095 1 J DT  152 70.090  0.881 0.150 -0.112 1.000 
1096 1 J DA  153 60.620  0.919 0.139 -0.223 1.000 
1097 1 J DT  154 57.520  0.948 0.130 -0.420 1.000 
1098 1 J DC  155 62.750  0.926 0.135 -0.283 1.000 
1099 1 J DC  156 67.790  0.920 0.104 -0.806 1.000 
1100 1 J DA  157 67.580  0.902 0.132 -0.333 1.000 
1101 1 J DC  158 71.080  0.881 0.155 0.054  1.000 
1102 1 J DC  159 65.340  0.917 0.172 0.341  1.000 
1103 1 J DT  160 62.180  0.948 0.149 -0.128 1.000 
1104 1 J DG  161 65.650  0.915 0.198 0.951  1.000 
1105 1 J DC  162 64.350  0.914 0.145 -0.115 1.000 
1106 1 J DA  163 57.590  0.928 0.133 -0.318 1.000 
1107 1 J DG  164 53.190  0.926 0.127 -0.389 1.000 
1108 1 J DA  165 47.200  0.944 0.144 -0.144 1.000 
1109 1 J DT  166 43.780  0.950 0.145 -0.189 1.000 
1110 1 J DT  167 45.460  0.977 0.115 -0.651 1.000 
1111 1 J DC  168 48.210  0.948 0.091 -1.025 1.000 
1112 1 J DT  169 49.640  0.930 0.138 -0.297 1.000 
1113 1 J DA  170 47.410  0.953 0.111 -0.665 1.000 
1114 1 J DC  171 46.680  0.953 0.107 -0.755 1.000 
1115 1 J DC  172 49.280  0.959 0.130 -0.368 1.000 
1116 1 J DA  173 53.230  0.945 0.143 -0.160 1.000 
1117 1 J DA  174 50.190  0.955 0.107 -0.728 1.000 
1118 1 J DA  175 46.900  0.955 0.123 -0.476 1.000 
1119 1 J DA  176 43.990  0.974 0.112 -0.649 1.000 
1120 1 J DG  177 46.790  0.967 0.111 -0.691 1.000 
1121 1 J DT  178 53.710  0.928 0.151 -0.097 1.000 
1122 1 J DG  179 56.230  0.913 0.131 -0.313 1.000 
1123 1 J DT  180 56.450  0.893 0.168 0.165  1.000 
1124 1 J DA  181 46.340  0.950 0.123 -0.476 1.000 
1125 1 J DT  182 44.910  0.956 0.117 -0.620 1.000 
1126 1 J DT  183 45.730  0.939 0.139 -0.282 1.000 
1127 1 J DT  184 47.360  0.950 0.124 -0.512 1.000 
1128 1 J DG  185 43.380  0.962 0.122 -0.483 1.000 
1129 1 J DG  186 42.640  0.979 0.127 -0.389 1.000 
1130 1 J DA  187 57.220  0.929 0.106 -0.744 1.000 
1131 1 J DA  188 66.800  0.880 0.116 -0.586 1.000 
1132 1 J DA  189 72.360  0.931 0.140 -0.207 1.000 
1133 1 J DC  190 78.940  0.863 0.136 -0.266 1.000 
1134 1 J DT  191 81.780  0.857 0.188 0.472  1.000 
1135 1 J DG  192 82.430  0.780 0.207 1.121  1.000 
1136 1 J DC  193 80.720  0.789 0.228 1.285  1.000 
1137 1 J DT  194 73.280  0.852 0.220 0.965  1.000 
1138 1 J DC  195 66.750  0.911 0.170 0.307  1.000 
1139 1 J DC  196 50.190  0.945 0.157 0.088  1.000 
1140 1 J DA  197 43.050  0.968 0.149 -0.065 1.000 
1141 1 J DT  198 47.030  0.951 0.137 -0.312 1.000 
1142 1 J DC  199 55.370  0.954 0.186 0.577  1.000 
1143 1 J DA  200 61.550  0.943 0.191 0.599  1.000 
1144 1 J DA  201 65.420  0.922 0.143 -0.160 1.000 
1145 1 J DA  202 64.850  0.928 0.155 0.030  1.000 
1146 1 J DA  203 68.910  0.847 0.146 -0.112 1.000 
1147 1 J DG  204 61.860  0.912 0.122 -0.483 1.000 
1148 1 J DG  205 51.230  0.957 0.112 -0.672 1.000 
1149 1 J DC  206 43.810  0.974 0.128 -0.401 1.000 
1150 1 J DA  207 35.550  0.979 0.128 -0.397 1.000 
1151 1 J DT  208 37.930  0.978 0.135 -0.343 1.000 
1152 1 J DG  209 45.960  0.948 0.126 -0.408 1.000 
1153 1 J DT  210 49.520  0.944 0.136 -0.328 1.000 
1154 1 J DT  211 44.770  0.956 0.110 -0.728 1.000 
1155 1 J DC  212 43.660  0.954 0.106 -0.772 1.000 
1156 1 J DA  213 46.250  0.954 0.098 -0.870 1.000 
1157 1 J DG  214 46.010  0.965 0.124 -0.445 1.000 
1158 1 J DC  215 43.960  0.968 0.090 -1.042 1.000 
1159 1 J DT  216 39.980  0.971 0.110 -0.728 1.000 
1160 1 J DG  217 37.810  0.978 0.118 -0.558 1.000 
1161 1 J DA  218 46.240  0.965 0.110 -0.681 1.000 
1162 1 J DA  219 49.710  0.951 0.105 -0.760 1.000 
1163 1 J DT  220 50.650  0.938 0.133 -0.374 1.000 
1164 1 J DT  221 47.500  0.945 0.121 -0.558 1.000 
1165 1 J DC  222 47.990  0.951 0.122 -0.503 1.000 
1166 1 J DA  223 48.410  0.941 0.149 -0.065 1.000 
1167 1 J DG  224 50.050  0.947 0.139 -0.162 1.000 
1168 1 J DC  225 48.120  0.948 0.135 -0.283 1.000 
1169 1 J DT  226 46.130  0.945 0.133 -0.374 1.000 
1170 1 J DG  227 42.170  0.959 0.117 -0.577 1.000 
1171 1 J DA  228 38.360  0.981 0.124 -0.460 1.000 
1172 1 J DA  229 40.580  0.980 0.125 -0.444 1.000 
1173 1 J DC  230 48.480  0.960 0.138 -0.233 1.000 
1174 1 J DA  231 61.980  0.938 0.144 -0.144 1.000 
1175 1 J DT  232 71.630  0.863 0.172 0.226  1.000 
1176 1 J DG  233 71.070  0.883 0.226 1.479  1.000 
1177 1 J DC  234 76.570  0.870 0.217 1.099  1.000 
1178 1 J DC  235 67.590  0.920 0.163 0.189  1.000 
1179 1 J DT  236 54.980  0.959 0.112 -0.697 1.000 
1180 1 J DT  237 47.210  0.972 0.123 -0.528 1.000 
1181 1 J DT  238 47.140  0.970 0.119 -0.589 1.000 
1182 1 J DT  239 56.840  0.927 0.147 -0.158 1.000 
1183 1 J DG  240 70.440  0.846 0.266 2.234  1.000 
1184 1 J DA  241 78.800  0.852 0.284 2.068  1.000 
1185 1 J DT  242 86.230  0.806 0.212 0.842  1.000 
1186 1 J DG  243 89.420  0.800 0.178 0.574  1.000 
1187 1 J DG  244 88.370  0.799 0.198 0.951  1.000 
1188 1 J DA  245 85.700  0.856 0.176 0.362  1.000 
1189 1 J DG  246 82.210  0.879 0.227 1.498  1.000 
1190 1 J DC  247 76.350  0.911 0.154 0.037  1.000 
1191 1 J DA  248 77.450  0.894 0.148 -0.081 1.000 
1192 1 J DG  249 91.890  0.794 0.192 0.838  1.000 
1193 1 J DT  250 99.370  0.791 0.287 1.995  1.000 
1194 1 J DT  251 98.580  0.780 0.211 0.826  1.000 
1195 1 J DT  252 97.510  0.795 0.242 1.303  1.000 
1196 1 J DC  253 96.340  0.713 0.225 1.234  1.000 
1197 1 J DC  254 88.780  0.741 0.246 1.589  1.000 
1198 1 J DA  255 76.890  0.874 0.192 0.615  1.000 
1199 1 J DA  256 65.580  0.920 0.161 0.125  1.000 
1200 1 J DA  257 55.650  0.931 0.113 -0.633 1.000 
1201 1 J DT  258 46.740  0.949 0.109 -0.743 1.000 
1202 1 J DA  259 44.530  0.963 0.117 -0.570 1.000 
1203 1 J DC  260 51.150  0.951 0.116 -0.604 1.000 
1204 1 J DA  261 52.760  0.921 0.138 -0.239 1.000 
1205 1 J DC  262 51.640  0.949 0.108 -0.739 1.000 
1206 1 J DT  263 55.270  0.944 0.146 -0.174 1.000 
1207 1 J DT  264 59.680  0.900 0.149 -0.128 1.000 
1208 1 J DT  265 57.610  0.897 0.156 -0.020 1.000 
1209 1 J DT  266 52.320  0.943 0.133 -0.374 1.000 
1210 1 J DG  267 45.770  0.956 0.102 -0.860 1.000 
1211 1 J DG  268 39.350  0.974 0.120 -0.521 1.000 
1212 1 J DT  269 39.610  0.975 0.118 -0.605 1.000 
1213 1 J DA  270 44.130  0.969 0.112 -0.649 1.000 
1214 1 J DG  271 55.640  0.906 0.196 0.913  1.000 
1215 1 J DA  272 54.790  0.933 0.142 -0.175 1.000 
1216 1 J DA  273 53.450  0.952 0.177 0.378  1.000 
1217 1 J DT  274 48.930  0.962 0.142 -0.235 1.000 
1218 1 J DC  275 46.210  0.960 0.115 -0.621 1.000 
1219 1 J DT  276 47.170  0.967 0.126 -0.482 1.000 
1220 1 J DG  277 45.420  0.949 0.136 -0.219 1.000 
1221 1 J DC  278 43.380  0.977 0.108 -0.739 1.000 
1222 1 J DA  279 54.400  0.934 0.110 -0.681 1.000 
1223 1 J DG  280 63.820  0.921 0.129 -0.351 1.000 
1224 1 J DG  281 72.850  0.818 0.204 1.064  1.000 
1225 1 J DT  282 85.010  0.736 0.254 1.488  1.000 
1226 1 J DG  283 87.890  0.660 0.230 1.555  1.000 
1227 1 J DG  284 82.790  0.875 0.174 0.498  1.000 
1228 1 J DA  285 80.960  0.874 0.199 0.725  1.000 
1229 1 J DT  286 81.560  0.877 0.205 0.734  1.000 
1230 1 J DA  287 74.850  0.908 0.172 0.299  1.000 
1231 1 J DT  288 63.450  0.954 0.141 -0.251 1.000 
1232 1 J DT  289 53.180  0.965 0.134 -0.358 1.000 
1233 1 J DG  290 48.730  0.967 0.119 -0.540 1.000 
1234 1 J DA  291 57.830  0.902 0.166 0.204  1.000 
1235 1 J MN  401 57.680  0.984 0.054 ?      1.000 
1236 1 J MN  402 56.690  0.945 0.084 ?      1.000 
1237 1 J MN  403 67.600  0.927 0.103 ?      1.000 
1238 1 J MN  404 71.930  0.943 0.106 ?      1.000 
1239 1 J MN  405 65.730  0.958 0.038 ?      1.000 
1240 1 J MN  406 81.240  0.912 0.093 ?      1.000 
1241 1 J HOH 501 38.730  0.798 0.161 ?      1.000 
1242 1 J HOH 502 38.190  0.915 0.361 ?      1.000 
1243 1 J HOH 503 45.200  0.959 0.129 ?      1.000 
1244 1 J HOH 504 41.910  0.859 0.218 ?      1.000 
1245 1 J HOH 505 52.640  0.988 0.159 ?      1.000 
1246 1 J HOH 506 47.090  0.931 0.220 ?      1.000 
1247 1 J HOH 507 45.650  0.850 0.181 ?      1.000 
1248 1 J HOH 508 46.140  0.812 0.175 ?      1.000 
1249 1 J HOH 509 44.060  0.832 0.135 ?      1.000 
1250 1 J HOH 510 48.920  0.954 0.172 ?      1.000 
1251 1 J HOH 511 38.230  0.966 0.187 ?      1.000 
1252 1 J HOH 512 50.960  0.890 0.170 ?      1.000 
1253 1 J HOH 513 47.320  0.744 0.296 ?      1.000 
1254 1 J HOH 514 39.290  0.760 0.261 ?      1.000 
1255 1 J HOH 515 40.570  0.905 0.131 ?      1.000 
1256 1 J HOH 516 35.400  0.925 0.126 ?      1.000 
1257 1 J HOH 517 43.160  0.988 0.076 ?      1.000 
1258 1 J HOH 518 32.750  0.941 0.165 ?      1.000 
1259 1 J HOH 519 54.590  0.974 0.087 ?      1.000 
1260 1 J HOH 520 39.680  0.876 0.193 ?      1.000 
1261 1 J HOH 521 42.360  0.925 0.140 ?      1.000 
1262 1 J HOH 522 44.620  0.823 0.283 ?      1.000 
1263 1 J HOH 523 41.430  0.961 0.487 ?      1.000 
1264 1 J HOH 524 44.190  0.861 0.193 ?      1.000 
1265 1 J HOH 525 36.260  0.770 0.193 ?      1.000 
1266 1 J HOH 526 46.870  0.920 0.327 ?      1.000 
1267 1 J HOH 527 42.810  0.738 0.284 ?      1.000 
1268 1 J HOH 528 41.890  0.938 0.142 ?      1.000 
1269 1 J HOH 529 47.430  0.879 0.258 ?      1.000 
1270 1 J HOH 530 43.010  0.985 0.120 ?      1.000 
1271 1 J HOH 531 50.590  0.979 0.203 ?      1.000 
1272 1 J HOH 532 51.210  0.970 0.094 ?      1.000 
1273 1 J HOH 533 44.000  0.796 0.219 ?      1.000 
1274 1 J HOH 534 38.800  0.896 0.130 ?      1.000 
1275 1 J HOH 535 38.930  0.904 0.297 ?      1.000 
1276 1 J HOH 536 36.720  0.701 0.187 ?      1.000 
1277 1 J HOH 537 50.060  0.968 0.060 ?      1.000 
1278 1 J HOH 538 45.640  0.974 0.326 ?      1.000 
1279 1 J HOH 539 42.030  0.807 0.152 ?      1.000 
1280 1 J HOH 540 44.350  0.929 0.115 ?      1.000 
1281 1 J HOH 541 46.410  0.952 0.272 ?      1.000 
1282 1 J HOH 542 59.880  0.883 0.246 ?      1.000 
1283 1 J HOH 543 40.830  0.900 0.129 ?      1.000 
1284 1 J HOH 544 54.020  0.978 0.071 ?      1.000 
1285 1 J HOH 545 42.010  0.884 0.304 ?      1.000 
# 
loop_
_struct_mon_prot.pdbx_id 
_struct_mon_prot.PDB_model_num 
_struct_mon_prot.auth_asym_id 
_struct_mon_prot.auth_comp_id 
_struct_mon_prot.auth_seq_id 
_struct_mon_prot.RSCC_all 
_struct_mon_prot.RSR_all 
_struct_mon_prot.mean_B_all 
_struct_mon_prot.pdbx_rotamer 
_struct_mon_prot.phi 
_struct_mon_prot.psi 
_struct_mon_prot.pdbx_Ramachandran_region 
_struct_mon_prot.pdbx_flippable_side_chain 
1   1 A PRO 38  0.877 0.243 70.930 Cg_exo  ?      ?      ?       ? 
2   1 A HIS 39  0.891 0.114 58.520 t60     -72.4  140.5  Favored ? 
3   1 A ARG 40  0.918 0.150 51.300 mtp85   -147.3 122.0  Favored ? 
4   1 A TYR 41  0.971 0.135 43.520 m-85    -74.8  151.6  Favored ? 
5   1 A HIS 42  0.944 0.113 44.440 m170    -72.3  147.7  Favored ? 
6   1 A PRO 43  0.953 0.156 39.740 Cg_endo -56.2  131.1  Favored ? 
7   1 A GLY 44  0.931 0.093 36.620 ?       106.2  -27.1  Favored ? 
8   1 A THR 45  0.962 0.137 34.150 m       -71.0  -42.6  Favored ? 
9   1 A VAL 46  0.959 0.142 33.980 t       -73.5  -36.2  Favored ? 
10  1 A ALA 47  0.973 0.114 34.630 ?       -56.2  -48.8  Favored ? 
11  1 A LEU 48  0.959 0.153 37.670 mt      -60.1  -44.2  Favored ? 
12  1 A ARG 49  0.956 0.119 41.670 ttp180  -55.8  -42.6  Favored ? 
13  1 A GLU 50  0.960 0.115 41.770 mt-10   -69.1  -36.0  Favored ? 
14  1 A ILE 51  0.971 0.118 34.380 mt      -61.8  -47.3  Favored ? 
15  1 A ARG 52  0.947 0.138 41.520 mtt85   -61.5  -43.1  Favored ? 
16  1 A ARG 53  0.924 0.189 42.800 ttt180  -59.4  -56.5  Favored ? 
17  1 A TYR 54  0.972 0.149 32.840 m-85    -78.3  -19.0  Favored ? 
18  1 A GLN 55  0.977 0.157 33.800 mt-30   -76.5  -24.8  Favored ? 
19  1 A LYS 56  0.930 0.175 45.860 ttmt    -80.3  -25.2  Favored ? 
20  1 A SER 57  0.973 0.104 37.810 p       -94.2  165.4  Favored ? 
21  1 A THR 58  0.981 0.124 35.540 p       -122.5 -2.5   Favored ? 
22  1 A GLU 59  0.927 0.147 38.000 pm0     -70.6  153.2  Favored ? 
23  1 A LEU 60  0.964 0.167 35.590 mt      -60.1  142.6  Favored ? 
24  1 A LEU 61  0.965 0.166 32.820 mt      -106.8 -15.8  Favored ? 
25  1 A ILE 62  0.938 0.130 34.490 mt      -92.7  140.3  Favored ? 
26  1 A ARG 63  0.873 0.176 49.140 mtm180  -67.0  141.2  Favored ? 
27  1 A LYS 64  0.941 0.191 46.920 mmtp    -62.7  -55.5  Favored ? 
28  1 A LEU 65  0.951 0.136 46.140 tp      -59.4  -45.2  Favored ? 
29  1 A PRO 66  0.966 0.155 41.830 Cg_exo  -59.2  -44.1  Favored ? 
30  1 A PHE 67  0.975 0.120 37.310 t80     -61.1  -48.2  Favored ? 
31  1 A GLN 68  0.946 0.117 50.890 tt0     -57.5  -43.3  Favored ? 
32  1 A ARG 69  0.947 0.160 48.940 ttm180  -59.9  -44.4  Favored ? 
33  1 A LEU 70  0.969 0.131 42.150 tp      -58.5  -50.1  Favored ? 
34  1 A VAL 71  0.975 0.125 41.840 t       -53.5  -49.8  Favored ? 
35  1 A ARG 72  0.970 0.114 49.340 mtt-85  -65.0  -41.3  Favored ? 
36  1 A GLU 73  0.862 0.169 55.700 tt0     -56.8  -49.6  Favored ? 
37  1 A ILE 74  0.974 0.123 47.590 mt      -62.5  -42.0  Favored ? 
38  1 A ALA 75  0.962 0.138 55.230 ?       -63.7  -35.3  Favored ? 
39  1 A GLN 76  0.869 0.282 70.680 mm100   -55.1  -34.0  Favored ? 
40  1 A ASP 77  0.860 0.174 69.720 m-20    -66.5  -26.4  Favored ? 
41  1 A PHE 78  0.893 0.140 60.150 m-85    -90.5  -49.6  Favored ? 
42  1 A LYS 79  0.853 0.244 67.740 tttp    -150.9 145.5  Favored ? 
43  1 A THR 80  0.830 0.286 78.560 p       -99.1  157.7  Favored ? 
44  1 A ASP 81  0.850 0.243 77.680 m-20    57.6   35.1   Favored ? 
45  1 A LEU 82  0.975 0.171 55.360 mt      -77.6  144.4  Favored ? 
46  1 A ARG 83  0.861 0.202 63.680 mtt180  -105.6 166.3  Favored ? 
47  1 A PHE 84  0.974 0.161 41.620 m-85    -132.0 132.5  Favored ? 
48  1 A GLN 85  0.959 0.165 43.030 mt-30   -58.8  143.0  Favored ? 
49  1 A SER 86  0.949 0.097 39.950 p       -62.6  -37.7  Favored ? 
50  1 A SER 87  0.975 0.172 35.060 p       -64.9  -23.6  Favored ? 
51  1 A ALA 88  0.977 0.146 32.920 ?       -68.2  -42.4  Favored ? 
52  1 A VAL 89  0.966 0.163 34.470 t       -63.5  -43.1  Favored ? 
53  1 A MET 90  0.938 0.143 37.170 mmt     -64.5  -36.2  Favored ? 
54  1 A ALA 91  0.964 0.144 29.950 ?       -65.1  -46.3  Favored ? 
55  1 A LEU 92  0.967 0.161 29.640 mt      -57.0  -39.2  Favored ? 
56  1 A GLN 93  0.969 0.138 32.480 tt0     -73.5  -41.5  Favored ? 
57  1 A GLU 94  0.966 0.154 34.000 mm-40   -55.4  -48.8  Favored ? 
58  1 A ALA 95  0.993 0.152 27.750 ?       -60.1  -48.7  Favored ? 
59  1 A CYS 96  0.950 0.129 33.050 m       -63.4  -44.5  Favored ? 
60  1 A GLU 97  0.982 0.163 31.610 mt-10   -70.1  -38.7  Favored ? 
61  1 A SER 98  0.952 0.164 31.500 t       -59.6  -47.8  Favored ? 
62  1 A TYR 99  0.962 0.111 30.890 t80     -56.2  -48.1  Favored ? 
63  1 A LEU 100 0.973 0.160 27.990 mt      -66.3  -45.5  Favored ? 
64  1 A VAL 101 0.950 0.198 27.990 t       -57.1  -50.2  Favored ? 
65  1 A GLY 102 0.987 0.144 26.880 ?       -57.2  -42.4  Favored ? 
66  1 A LEU 103 0.985 0.171 27.640 tp      -60.4  -39.8  Favored ? 
67  1 A PHE 104 0.983 0.126 28.660 m-85    -70.8  -32.7  Favored ? 
68  1 A GLU 105 0.951 0.163 34.970 mt-10   -59.3  -51.4  Favored ? 
69  1 A ASP 106 0.977 0.119 29.510 m-20    -63.1  -42.6  Favored ? 
70  1 A THR 107 0.985 0.129 27.720 m       -56.8  -43.5  Favored ? 
71  1 A ASN 108 0.965 0.109 28.850 t30     -62.4  -46.5  Favored ? 
72  1 A LEU 109 0.969 0.140 29.250 mt      -56.8  -37.0  Favored ? 
73  1 A CYS 110 0.976 0.090 27.190 m       -65.3  -46.5  Favored ? 
74  1 A ALA 111 0.985 0.090 28.820 ?       -55.5  -49.8  Favored ? 
75  1 A ILE 112 0.972 0.144 28.630 mt      -62.7  -33.0  Favored ? 
76  1 A HIS 113 0.979 0.104 28.410 t60     -62.8  -34.2  Favored ? 
77  1 A ALA 114 0.981 0.095 30.530 ?       -87.6  17.3   Favored ? 
78  1 A LYS 115 0.953 0.212 42.990 mmtp    62.3   30.7   Favored ? 
79  1 A ARG 116 0.976 0.115 31.750 mtm105  -113.8 159.1  Favored ? 
80  1 A VAL 117 0.965 0.193 34.120 t       -113.3 -5.8   Favored ? 
81  1 A THR 118 0.979 0.107 32.440 m       -107.5 121.6  Favored ? 
82  1 A ILE 119 0.978 0.115 28.440 pt      -78.5  142.9  Favored ? 
83  1 A MET 120 0.962 0.127 33.960 mtt     -133.0 160.2  Favored ? 
84  1 A PRO 121 0.966 0.109 32.470 Cg_exo  -50.0  -37.7  Favored ? 
85  1 A LYS 122 0.957 0.175 38.250 pttt    -66.6  -22.2  Favored ? 
86  1 A ASP 123 0.985 0.098 30.810 m-20    -71.8  -48.1  Favored ? 
87  1 A ILE 124 0.940 0.156 31.120 mt      -56.5  -45.0  Favored ? 
88  1 A GLN 125 0.921 0.132 39.900 mt-30   -63.9  -40.9  Favored ? 
89  1 A LEU 126 0.944 0.128 30.630 tp      -65.1  -47.5  Favored ? 
90  1 A ALA 127 0.980 0.110 31.160 ?       -56.4  -44.1  Favored ? 
91  1 A ARG 128 0.954 0.147 38.020 mtp180  -69.1  -33.2  Favored ? 
92  1 A ARG 129 0.891 0.182 45.520 ttt180  -68.8  -44.3  Favored ? 
93  1 A ILE 130 0.965 0.144 30.320 mt      -71.2  -27.6  Favored ? 
94  1 A ARG 131 0.970 0.140 36.110 mtt180  -70.8  -19.9  Favored ? 
95  1 A GLY 132 0.947 0.131 43.970 ?       95.4   5.0    Favored ? 
96  1 A GLU 133 0.934 0.086 48.080 mt-10   -76.3  -13.7  Favored ? 
97  1 A ARG 134 0.776 0.223 62.350 mtp-105 ?      ?      ?       ? 
119 1 B ASN 25  0.865 0.196 58.160 m-20    ?      ?      ?       ? 
120 1 B ILE 26  0.965 0.100 47.850 tp      -61.5  -26.5  Favored ? 
121 1 B GLN 27  0.931 0.163 50.470 mm-40   -73.7  -10.3  Favored ? 
122 1 B GLY 28  0.952 0.108 47.680 ?       -69.8  -18.9  Favored ? 
123 1 B ILE 29  0.963 0.143 40.640 mm      -80.3  99.1   Favored ? 
124 1 B THR 30  0.963 0.128 40.440 p       -80.6  159.5  Favored ? 
125 1 B LYS 31  0.960 0.188 39.320 tttt    -53.6  -44.8  Favored ? 
126 1 B PRO 32  0.968 0.127 36.080 Cg_endo -70.0  -21.2  Favored ? 
127 1 B ALA 33  0.980 0.119 32.760 ?       -69.4  -48.3  Favored ? 
128 1 B ILE 34  0.963 0.155 32.490 mt      -60.6  -41.9  Favored ? 
129 1 B ARG 35  0.872 0.236 40.800 ttm-85  -57.4  -45.3  Favored ? 
130 1 B ARG 36  0.979 0.112 31.540 mtm-85  -60.9  -41.9  Favored ? 
131 1 B LEU 37  0.975 0.116 27.650 mt      -61.4  -45.0  Favored ? 
132 1 B ALA 38  0.985 0.118 28.200 ?       -62.4  -37.9  Favored ? 
133 1 B ARG 39  0.976 0.138 33.340 mmt-85  -59.5  -49.0  Favored ? 
134 1 B ARG 40  0.974 0.134 31.550 ttm180  -60.5  -29.9  Favored ? 
135 1 B GLY 41  0.984 0.134 28.890 ?       -78.5  4.2    Favored ? 
136 1 B GLY 42  0.979 0.116 28.650 ?       87.0   13.2   Favored ? 
137 1 B VAL 43  0.970 0.119 29.700 t       -87.5  129.4  Favored ? 
138 1 B LYS 44  0.974 0.108 34.320 tttt    -92.9  -34.2  Favored ? 
139 1 B ARG 45  0.965 0.131 34.690 ttt-85  -139.2 137.3  Favored ? 
140 1 B ILE 46  0.969 0.162 30.450 mt      -129.1 124.0  Favored ? 
141 1 B SER 47  0.937 0.106 33.410 t       -67.4  143.5  Favored ? 
142 1 B GLY 48  0.970 0.088 35.160 ?       -57.6  -25.8  Favored ? 
143 1 B LEU 49  0.969 0.148 36.940 mt      -78.5  -14.9  Favored ? 
144 1 B ILE 50  0.964 0.106 30.620 mm      -59.8  -39.8  Favored ? 
145 1 B TYR 51  0.970 0.124 33.610 m-85    -58.8  -55.7  Favored ? 
146 1 B GLU 52  0.929 0.192 43.090 mm-40   -56.2  -43.6  Favored ? 
147 1 B GLU 53  0.965 0.111 40.960 tp10    -60.1  -47.0  Favored ? 
148 1 B THR 54  0.966 0.116 31.690 m       -59.0  -37.5  Favored ? 
149 1 B ARG 55  0.952 0.125 37.880 mtt85   -62.1  -47.1  Favored ? 
150 1 B GLY 56  0.975 0.110 34.450 ?       -56.9  -44.5  Favored ? 
151 1 B VAL 57  0.967 0.141 32.580 t       -64.3  -46.3  Favored ? 
152 1 B LEU 58  0.961 0.133 36.530 tp      -63.0  -38.3  Favored ? 
153 1 B LYS 59  0.961 0.159 44.970 tttm    -65.2  -45.8  Favored ? 
154 1 B VAL 60  0.967 0.149 36.110 t       -58.0  -48.4  Favored ? 
155 1 B PHE 61  0.975 0.136 33.430 t80     -54.9  -50.5  Favored ? 
156 1 B LEU 62  0.961 0.140 35.550 mt      -64.2  -42.1  Favored ? 
157 1 B GLU 63  0.908 0.140 43.370 mt-10   -55.8  -51.9  Favored ? 
158 1 B ASN 64  0.936 0.133 40.060 m-20    -59.5  -46.8  Favored ? 
159 1 B VAL 65  0.958 0.164 33.950 t       -66.2  -44.4  Favored ? 
160 1 B ILE 66  0.965 0.146 36.560 mt      -70.8  -31.7  Favored ? 
161 1 B ARG 67  0.889 0.205 48.260 ttm105  -55.4  -53.8  Favored ? 
162 1 B ASP 68  0.963 0.134 36.910 m-20    -66.6  -35.9  Favored ? 
163 1 B ALA 69  0.974 0.139 33.260 ?       -60.5  -42.5  Favored ? 
164 1 B VAL 70  0.948 0.152 38.690 t       -71.9  -35.1  Favored ? 
165 1 B THR 71  0.958 0.161 35.110 m       -57.1  -44.4  Favored ? 
166 1 B TYR 72  0.958 0.158 32.780 m-85    -62.9  -42.8  Favored ? 
167 1 B THR 73  0.978 0.144 36.220 m       -61.0  -39.4  Favored ? 
168 1 B GLU 74  0.958 0.128 45.100 mt-10   -70.1  -36.3  Favored ? 
169 1 B HIS 75  0.968 0.137 34.730 t-80    -67.2  -33.3  Favored ? 
170 1 B ALA 76  0.947 0.106 38.290 ?       -82.0  5.6    Favored ? 
171 1 B LYS 77  0.940 0.223 52.720 mttm    53.9   43.2   Favored ? 
172 1 B ARG 78  0.955 0.120 41.070 mtm105  -114.7 161.2  Favored ? 
173 1 B LYS 79  0.940 0.208 59.790 mttt    -110.9 2.0    Favored ? 
174 1 B THR 80  0.913 0.159 46.820 m       -114.6 118.8  Favored ? 
175 1 B VAL 81  0.975 0.154 37.410 t       -74.5  121.0  Favored ? 
176 1 B THR 82  0.972 0.139 35.400 p       -96.6  167.5  Favored ? 
177 1 B ALA 83  0.982 0.200 32.220 ?       -53.7  -43.8  Favored ? 
178 1 B MET 84  0.968 0.143 36.710 mmm     -63.2  -36.4  Favored ? 
179 1 B ASP 85  0.958 0.158 33.780 m-20    -60.1  -44.1  Favored ? 
180 1 B VAL 86  0.976 0.175 29.860 t       -65.5  -46.3  Favored ? 
181 1 B VAL 87  0.974 0.180 27.850 t       -57.9  -46.4  Favored ? 
182 1 B TYR 88  0.956 0.169 38.050 m-85    -65.2  -39.3  Favored ? 
183 1 B ALA 89  0.978 0.187 31.110 ?       -64.9  -38.1  Favored ? 
184 1 B LEU 90  0.979 0.159 30.180 mt      -71.1  -41.1  Favored ? 
185 1 B LYS 91  0.967 0.176 42.980 tttp    -61.6  -47.2  Favored ? 
186 1 B ARG 92  0.805 0.232 47.820 ptt85   -69.8  -18.4  Favored ? 
187 1 B GLN 93  0.882 0.177 42.720 mt-30   -94.0  17.7   Favored ? 
188 1 B GLY 94  0.982 0.189 36.570 ?       73.6   22.0   Favored ? 
189 1 B ARG 95  0.911 0.169 38.340 mtp85   -127.3 66.2   Allowed ? 
190 1 B THR 96  0.960 0.150 30.650 m       -53.5  129.1  Favored ? 
191 1 B LEU 97  0.972 0.176 27.790 tp      -113.3 125.0  Favored ? 
192 1 B TYR 98  0.977 0.154 26.010 m-30    -98.1  145.4  Favored ? 
193 1 B GLY 99  0.972 0.162 31.990 ?       110.3  -5.5   Favored ? 
194 1 B PHE 100 0.944 0.165 31.930 m-85    -120.1 18.2   Favored ? 
195 1 B GLY 101 0.814 0.272 44.960 ?       125.7  7.2    Favored ? 
208 1 C ARG 11  0.807 0.410 72.760 tpt180  ?      ?      ?       ? 
209 1 C ALA 12  0.796 0.285 66.830 ?       -73.3  141.4  Favored ? 
210 1 C LYS 13  0.885 0.325 66.810 ttmt    -67.1  128.0  Favored ? 
211 1 C ALA 14  0.955 0.150 59.050 ?       -63.3  135.1  Favored ? 
212 1 C LYS 15  0.903 0.231 59.820 mtmm    -110.2 135.1  Favored ? 
213 1 C THR 16  0.963 0.086 42.990 p       -69.2  152.1  Favored ? 
214 1 C ARG 17  0.930 0.147 40.360 mtm180  -63.0  -34.1  Favored ? 
215 1 C SER 18  0.953 0.097 35.750 m       -60.6  -47.1  Favored ? 
216 1 C SER 19  0.966 0.095 40.850 p       -67.8  -38.9  Favored ? 
217 1 C ARG 20  0.878 0.166 48.490 mtt85   -55.7  -32.8  Favored ? 
218 1 C ALA 21  0.973 0.132 35.750 ?       -91.8  -5.1   Favored ? 
219 1 C GLY 22  0.970 0.097 34.730 ?       69.9   39.0   Favored ? 
220 1 C LEU 23  0.955 0.144 33.150 mt      -120.7 152.7  Favored ? 
221 1 C GLN 24  0.957 0.132 36.930 mm-40   -86.1  -38.4  Favored ? 
222 1 C PHE 25  0.975 0.115 33.210 m-85    -68.9  150.9  Favored ? 
223 1 C PRO 26  0.974 0.148 33.660 Cg_endo -88.1  108.9  Allowed ? 
224 1 C VAL 27  0.972 0.144 33.080 t       -67.2  -42.2  Favored ? 
225 1 C GLY 28  0.983 0.127 35.050 ?       -59.8  -44.3  Favored ? 
226 1 C ARG 29  0.970 0.149 33.730 ttm180  -65.3  -42.0  Favored ? 
227 1 C VAL 30  0.982 0.151 33.360 t       -62.9  -41.5  Favored ? 
228 1 C HIS 31  0.948 0.163 38.770 t-160   -60.4  -49.8  Favored ? 
229 1 C ARG 32  0.935 0.202 40.160 ttp180  -58.2  -37.3  Favored ? 
230 1 C LEU 33  0.967 0.161 35.280 mt      -71.1  -36.7  Favored ? 
231 1 C LEU 34  0.975 0.140 33.200 mt      -64.7  -45.3  Favored ? 
232 1 C ARG 35  0.900 0.188 50.200 ttm180  -62.4  -32.5  Favored ? 
233 1 C LYS 36  0.889 0.220 54.460 mmtp    -106.8 2.1    Favored ? 
234 1 C GLY 37  0.968 0.204 39.450 ?       -91.2  7.2    Favored ? 
235 1 C ASN 38  0.885 0.224 46.370 m120    52.2   52.5   Favored ? 
236 1 C TYR 39  0.967 0.141 34.930 m-85    -89.6  -36.6  Favored ? 
237 1 C SER 40  0.980 0.119 35.510 p       -162.1 159.4  Favored ? 
238 1 C GLU 41  0.873 0.210 50.830 tt0     -67.2  -36.8  Favored ? 
239 1 C ARG 42  0.955 0.152 39.120 mtp180  -125.5 148.0  Favored ? 
240 1 C VAL 43  0.971 0.140 35.600 t       -122.8 128.7  Favored ? 
241 1 C GLY 44  0.985 0.107 37.030 ?       -72.3  157.3  Favored ? 
242 1 C ALA 45  0.983 0.102 36.160 ?       -66.5  -34.9  Favored ? 
243 1 C GLY 46  0.980 0.115 30.490 ?       -80.4  -19.7  Favored ? 
244 1 C ALA 47  0.983 0.108 31.130 ?       -59.2  -50.2  Favored ? 
245 1 C PRO 48  0.981 0.176 30.750 Cg_endo -67.6  -25.2  Favored ? 
246 1 C VAL 49  0.975 0.147 30.570 t       -65.0  -51.0  Favored ? 
247 1 C TYR 50  0.971 0.137 29.950 t80     -60.9  -48.3  Favored ? 
248 1 C LEU 51  0.964 0.156 27.930 tp      -60.5  -46.9  Favored ? 
249 1 C ALA 52  0.948 0.155 30.120 ?       -59.9  -43.5  Favored ? 
250 1 C ALA 53  0.980 0.124 29.670 ?       -60.1  -41.4  Favored ? 
251 1 C VAL 54  0.945 0.195 27.750 t       -67.9  -42.1  Favored ? 
252 1 C LEU 55  0.971 0.185 26.650 mt      -62.8  -39.7  Favored ? 
253 1 C GLU 56  0.975 0.137 31.970 tt0     -64.2  -46.2  Favored ? 
254 1 C TYR 57  0.965 0.174 32.430 t80     -58.6  -51.8  Favored ? 
255 1 C LEU 58  0.969 0.170 27.700 mt      -61.3  -37.7  Favored ? 
256 1 C THR 59  0.969 0.124 29.160 m       -60.6  -44.9  Favored ? 
257 1 C ALA 60  0.980 0.127 31.410 ?       -63.7  -40.9  Favored ? 
258 1 C GLU 61  0.951 0.159 40.520 tp10    -58.3  -50.9  Favored ? 
259 1 C ILE 62  0.956 0.141 31.870 mt      -66.8  -38.9  Favored ? 
260 1 C LEU 63  0.970 0.154 31.000 mt      -67.1  -36.8  Favored ? 
261 1 C GLU 64  0.943 0.164 37.090 tp10    -59.1  -52.5  Favored ? 
262 1 C LEU 65  0.954 0.154 33.040 mt      -67.3  -43.5  Favored ? 
263 1 C ALA 66  0.977 0.114 32.800 ?       -62.4  -41.4  Favored ? 
264 1 C GLY 67  0.970 0.114 35.930 ?       -64.1  -41.5  Favored ? 
265 1 C ASN 68  0.961 0.100 37.950 m-20    -58.5  -41.4  Favored ? 
266 1 C ALA 69  0.960 0.105 39.470 ?       -63.3  -41.8  Favored ? 
267 1 C ALA 70  0.939 0.157 39.410 ?       -65.4  -40.7  Favored ? 
268 1 C ARG 71  0.905 0.177 51.170 tpp85   -64.3  -43.1  Favored ? 
269 1 C ASP 72  0.905 0.148 52.540 m-20    -62.4  -25.1  Favored ? 
270 1 C ASN 73  0.888 0.211 53.760 t-20    -97.4  8.7    Favored Y 
271 1 C LYS 74  0.942 0.255 58.670 mttt    48.9   55.9   Favored ? 
272 1 C LYS 75  0.959 0.135 46.430 mmtm    -121.7 137.6  Favored ? 
273 1 C THR 76  0.896 0.209 41.670 p       -84.2  -13.7  Favored ? 
274 1 C ARG 77  0.940 0.175 39.670 ttm180  -108.9 125.2  Favored ? 
275 1 C ILE 78  0.981 0.143 27.000 mt      -68.6  130.7  Favored ? 
276 1 C ILE 79  0.975 0.151 26.900 pt      -125.1 168.1  Favored ? 
277 1 C PRO 80  0.955 0.154 27.660 Cg_exo  -51.4  -36.6  Favored ? 
278 1 C ARG 81  0.986 0.142 27.750 tpt180  -52.3  -45.0  Favored ? 
279 1 C HIS 82  0.986 0.118 30.520 m170    -67.9  -36.2  Favored ? 
280 1 C LEU 83  0.982 0.161 27.570 mt      -62.1  -44.8  Favored ? 
281 1 C GLN 84  0.975 0.167 29.920 tp60    -64.2  -45.7  Favored ? 
282 1 C LEU 85  0.980 0.150 29.940 mt      -54.1  -46.0  Favored ? 
283 1 C ALA 86  0.983 0.136 32.470 ?       -63.8  -40.5  Favored ? 
284 1 C ILE 87  0.980 0.134 30.720 mt      -76.1  -48.8  Favored ? 
285 1 C ARG 88  0.966 0.162 32.890 mmt180  -74.9  -22.5  Favored ? 
286 1 C ASN 89  0.970 0.095 36.130 m-20    -87.6  -10.0  Favored ? 
287 1 C ASP 90  0.951 0.119 40.730 t70     -107.1 114.6  Favored ? 
288 1 C GLU 91  0.846 0.192 56.150 tt0     -60.6  -36.3  Favored ? 
289 1 C GLU 92  0.923 0.129 40.690 mt-10   -76.0  -40.8  Favored ? 
290 1 C LEU 93  0.979 0.162 32.150 mt      -65.4  -41.5  Favored ? 
291 1 C ASN 94  0.974 0.141 37.030 t30     -61.6  -40.6  Favored ? 
292 1 C LYS 95  0.969 0.135 45.040 tptt    -59.1  -52.1  Favored ? 
293 1 C LEU 96  0.984 0.161 30.680 tp      -58.6  -36.8  Favored ? 
294 1 C LEU 97  0.978 0.197 28.880 mt      -109.9 32.1   Favored ? 
295 1 C GLY 98  0.946 0.157 36.140 ?       -59.2  -32.0  Favored ? 
296 1 C ARG 99  0.901 0.210 51.420 mmt180  -104.8 18.3   Favored ? 
297 1 C VAL 100 0.978 0.215 28.830 t       -103.8 133.8  Favored ? 
298 1 C THR 101 0.980 0.175 27.650 m       -98.5  124.3  Favored ? 
299 1 C ILE 102 0.977 0.206 27.610 mm      -97.1  103.8  Favored ? 
300 1 C ALA 103 0.986 0.219 26.820 ?       -56.2  132.1  Favored ? 
301 1 C GLN 104 0.920 0.188 36.090 mm-40   64.5   20.2   Favored ? 
302 1 C GLY 105 0.976 0.170 27.150 ?       -85.3  -26.7  Favored ? 
303 1 C GLY 106 0.989 0.150 27.930 ?       67.5   -163.2 Favored ? 
304 1 C VAL 107 0.982 0.125 28.190 m       -128.2 167.4  Favored ? 
305 1 C LEU 108 0.979 0.123 34.370 mt      -70.6  135.9  Favored ? 
306 1 C PRO 109 0.961 0.142 35.860 Cg_endo -63.0  118.6  Favored ? 
307 1 C ASN 110 0.951 0.132 43.760 t30     -155.1 115.3  Favored ? 
308 1 C ILE 111 0.981 0.140 35.520 mt      -118.5 124.8  Favored ? 
309 1 C GLN 112 0.957 0.108 38.610 mm-40   -59.7  132.7  Favored ? 
310 1 C ALA 113 0.958 0.089 39.360 ?       -50.9  -47.6  Favored ? 
311 1 C VAL 114 0.969 0.124 40.010 t       -54.9  -20.3  Favored ? 
312 1 C LEU 115 0.958 0.131 33.760 mt      -84.3  -18.8  Favored ? 
313 1 C LEU 116 0.951 0.138 41.920 mt      -73.9  149.7  Favored ? 
314 1 C PRO 117 0.939 0.103 47.090 Cg_endo -77.2  156.2  Favored ? 
315 1 C LYS 118 0.670 0.577 70.250 mtmt    ?      ?      ?       ? 
340 1 D ARG 33  0.906 0.146 54.340 ptm180  -90.2  150.7  Favored ? 
341 1 D LYS 34  0.950 0.213 55.900 mttt    -117.8 134.8  Favored ? 
342 1 D GLU 35  0.927 0.169 40.210 mt-10   -95.1  147.9  Favored ? 
343 1 D SER 36  0.966 0.138 30.780 p       -153.4 173.3  Favored ? 
344 1 D TYR 37  0.957 0.139 32.000 m-85    -90.2  9.2    Favored ? 
345 1 D SER 38  0.979 0.112 29.410 m       -54.5  -52.1  Favored ? 
346 1 D ILE 39  0.980 0.158 33.340 pt      -62.6  -34.1  Favored ? 
347 1 D TYR 40  0.964 0.131 31.540 m-85    -72.6  -41.2  Favored ? 
348 1 D VAL 41  0.982 0.143 28.030 t       -60.6  -41.8  Favored ? 
349 1 D TYR 42  0.972 0.126 33.250 t80     -65.5  -42.4  Favored ? 
350 1 D LYS 43  0.971 0.142 35.660 mttt    -59.2  -47.7  Favored ? 
351 1 D VAL 44  0.950 0.186 28.150 t       -61.7  -42.5  Favored ? 
352 1 D LEU 45  0.979 0.130 30.030 tp      -54.1  -51.3  Favored ? 
353 1 D LYS 46  0.965 0.145 34.960 mmpt?   -60.1  -32.1  Favored ? 
354 1 D GLN 47  0.952 0.129 35.350 mt-30   -65.6  -52.0  Favored ? 
355 1 D VAL 48  0.948 0.141 32.840 m       -78.0  -34.6  Favored ? 
356 1 D HIS 49  0.977 0.129 34.510 m-70    -137.1 88.7   Favored ? 
357 1 D PRO 50  0.962 0.142 34.210 Cg_exo  -58.7  -33.9  Favored ? 
358 1 D ASP 51  0.943 0.104 43.460 m-20    -97.2  8.1    Favored ? 
359 1 D THR 52  0.974 0.116 35.830 m       -97.9  137.8  Favored ? 
360 1 D GLY 53  0.979 0.108 31.740 ?       -104.3 -164.9 Favored ? 
361 1 D ILE 54  0.974 0.173 27.760 tt      -157.8 137.8  Favored ? 
362 1 D SER 55  0.973 0.135 29.890 p       -75.8  160.2  Favored ? 
363 1 D SER 56  0.976 0.142 32.790 p       -59.2  -42.8  Favored ? 
364 1 D LYS 57  0.958 0.182 40.240 mttm    -66.7  -34.3  Favored ? 
365 1 D ALA 58  0.967 0.160 27.920 ?       -68.7  -33.1  Favored ? 
366 1 D MET 59  0.981 0.111 28.320 tpp     -68.0  -34.7  Favored ? 
367 1 D GLY 60  0.977 0.153 28.080 ?       -62.9  -42.1  Favored ? 
368 1 D ILE 61  0.968 0.198 28.840 mt      -65.2  -40.8  Favored ? 
369 1 D MET 62  0.989 0.160 27.030 mmm     -61.8  -39.6  Favored ? 
370 1 D ASN 63  0.974 0.166 29.620 m-20    -63.0  -45.3  Favored ? 
371 1 D SER 64  0.982 0.172 27.610 m       -55.8  -43.4  Favored ? 
372 1 D PHE 65  0.973 0.152 28.520 t80     -60.1  -51.8  Favored ? 
373 1 D VAL 66  0.988 0.189 25.130 t       -58.9  -43.8  Favored ? 
374 1 D ASN 67  0.972 0.188 27.690 m-80    -65.4  -39.7  Favored ? 
375 1 D ASP 68  0.972 0.181 27.840 t0      -59.4  -58.3  Favored ? 
376 1 D ILE 69  0.984 0.171 27.120 mm      -60.7  -36.5  Favored ? 
377 1 D PHE 70  0.972 0.191 30.210 t80     -55.7  -53.1  Favored ? 
378 1 D GLU 71  0.908 0.267 38.500 tp10    -63.6  -39.9  Favored ? 
379 1 D ARG 72  0.965 0.203 27.660 mtt180  -61.6  -46.9  Favored ? 
380 1 D ILE 73  0.986 0.188 26.940 mt      -67.1  -45.7  Favored ? 
381 1 D ALA 74  0.983 0.211 28.960 ?       -66.6  -42.9  Favored ? 
382 1 D SER 75  0.970 0.208 30.800 p       -73.4  -34.9  Favored ? 
383 1 D GLU 76  0.975 0.211 34.660 tp10    -62.0  -42.4  Favored ? 
384 1 D ALA 77  0.983 0.165 30.450 ?       -61.0  -42.6  Favored ? 
385 1 D SER 78  0.969 0.193 29.870 t       -57.5  -45.4  Favored ? 
386 1 D ARG 79  0.937 0.199 35.190 mtm105  -62.5  -43.4  Favored ? 
387 1 D LEU 80  0.978 0.165 32.830 mt      -58.2  -48.1  Favored ? 
388 1 D ALA 81  0.981 0.162 34.490 ?       -60.5  -46.4  Favored ? 
389 1 D HIS 82  0.942 0.148 44.790 t60     -60.4  -48.1  Favored ? 
390 1 D TYR 83  0.906 0.166 46.670 m-30    -54.7  -35.6  Favored ? 
391 1 D ASN 84  0.931 0.135 41.930 m120    -100.3 14.1   Favored ? 
392 1 D LYS 85  0.960 0.105 47.640 mttm    56.7   41.6   Favored ? 
393 1 D ARG 86  0.941 0.156 55.290 mmt180  -109.7 150.6  Favored ? 
394 1 D SER 87  0.974 0.156 41.600 p       -103.7 1.8    Favored ? 
395 1 D THR 88  0.972 0.115 34.600 m       -115.0 128.2  Favored ? 
396 1 D ILE 89  0.980 0.174 32.070 mt      -87.9  118.5  Favored ? 
397 1 D THR 90  0.976 0.117 32.120 p       -114.5 173.6  Favored ? 
398 1 D SER 91  0.969 0.117 33.870 p       -58.7  -19.8  Favored ? 
399 1 D ARG 92  0.913 0.172 40.410 ttt-85  -70.2  -41.9  Favored ? 
400 1 D GLU 93  0.963 0.161 32.800 mp0     -64.8  -40.1  Favored ? 
401 1 D VAL 94  0.978 0.151 29.670 t       -65.6  -40.9  Favored ? 
402 1 D GLN 95  0.981 0.120 31.790 tt0     -64.0  -51.9  Favored ? 
403 1 D THR 96  0.988 0.132 27.450 m       -55.0  -47.1  Favored ? 
404 1 D ALA 97  0.983 0.129 29.240 ?       -57.1  -43.7  Favored ? 
405 1 D VAL 98  0.978 0.115 31.880 t       -61.7  -40.6  Favored ? 
406 1 D ARG 99  0.950 0.131 37.220 mtp180  -67.0  -28.8  Favored ? 
407 1 D LEU 100 0.977 0.177 30.050 mt      -79.3  -34.8  Favored ? 
408 1 D LEU 101 0.957 0.168 34.900 mt      -90.1  -32.8  Favored ? 
409 1 D LEU 102 0.937 0.174 36.430 mt      -100.0 137.1  Favored ? 
410 1 D PRO 103 0.978 0.091 39.460 Cg_endo -70.8  143.1  Favored ? 
411 1 D GLY 104 0.946 0.110 40.380 ?       44.5   -125.9 Favored ? 
412 1 D GLU 105 0.847 0.272 49.000 mm-40   -62.9  -33.6  Favored ? 
413 1 D LEU 106 0.979 0.175 36.710 tp      -58.4  -42.6  Favored ? 
414 1 D ALA 107 0.968 0.148 35.140 ?       -66.0  -43.5  Favored ? 
415 1 D LYS 108 0.955 0.196 47.180 mttp    -62.1  -43.2  Favored ? 
416 1 D HIS 109 0.981 0.142 39.780 m-70    -70.3  -39.8  Favored ? 
417 1 D ALA 110 0.984 0.129 34.370 ?       -59.5  -43.9  Favored ? 
418 1 D VAL 111 0.969 0.121 34.550 t       -61.6  -42.7  Favored ? 
419 1 D SER 112 0.979 0.128 36.380 m       -59.3  -48.6  Favored ? 
420 1 D GLU 113 0.956 0.135 40.570 mm-40   -60.8  -47.0  Favored ? 
421 1 D GLY 114 0.987 0.112 34.740 ?       -58.0  -49.9  Favored ? 
422 1 D THR 115 0.965 0.156 35.570 m       -61.0  -49.2  Favored ? 
423 1 D LYS 116 0.948 0.159 44.180 ttpt    -57.2  -43.8  Favored ? 
424 1 D ALA 117 0.975 0.147 33.290 ?       -66.5  -40.6  Favored ? 
425 1 D VAL 118 0.956 0.132 34.070 t       -67.5  -40.6  Favored ? 
426 1 D THR 119 0.952 0.136 40.860 p       -66.4  -44.6  Favored ? 
427 1 D LYS 120 0.934 0.207 45.210 tttp    -60.9  -41.8  Favored ? 
428 1 D TYR 121 0.963 0.115 40.380 t80     -60.8  -46.4  Favored ? 
429 1 D THR 122 0.911 0.137 46.520 p       -65.9  -31.4  Favored ? 
430 1 D SER 123 0.913 0.102 53.940 p       -55.9  -26.8  Favored ? 
431 1 D SER 124 0.866 0.161 59.580 m       ?      ?      ?       ? 
449 1 E PRO 38  0.878 0.117 45.430 Cg_exo  ?      ?      ?       ? 
450 1 E HIS 39  0.957 0.133 48.560 t60     -73.6  141.5  Favored ? 
451 1 E ARG 40  0.954 0.155 43.350 mtt-85  -146.8 122.3  Favored ? 
452 1 E TYR 41  0.980 0.115 36.850 m-85    -74.6  149.1  Favored ? 
453 1 E HIS 42  0.936 0.107 42.440 m-70    -71.4  151.0  Favored ? 
454 1 E PRO 43  0.961 0.106 33.900 Cg_endo -58.8  129.7  Favored ? 
455 1 E GLY 44  0.990 0.107 31.750 ?       107.0  -26.0  Favored ? 
456 1 E THR 45  0.977 0.114 28.780 m       -69.5  -44.9  Favored ? 
457 1 E VAL 46  0.979 0.130 30.420 t       -73.8  -37.1  Favored ? 
458 1 E ALA 47  0.967 0.113 29.010 ?       -54.1  -48.2  Favored ? 
459 1 E LEU 48  0.967 0.161 33.700 mt      -61.8  -43.2  Favored ? 
460 1 E ARG 49  0.948 0.179 40.120 ttp180  -57.3  -41.6  Favored ? 
461 1 E GLU 50  0.962 0.113 32.020 mt-10   -67.6  -35.7  Favored ? 
462 1 E ILE 51  0.970 0.129 27.980 mt      -60.5  -47.5  Favored ? 
463 1 E ARG 52  0.965 0.138 40.270 mtm-85  -61.0  -43.4  Favored ? 
464 1 E ARG 53  0.951 0.137 35.870 ttt180  -57.9  -56.2  Favored ? 
465 1 E TYR 54  0.970 0.144 28.230 m-85    -76.8  -19.5  Favored ? 
466 1 E GLN 55  0.971 0.144 29.770 mt-30   -77.4  -25.2  Favored ? 
467 1 E LYS 56  0.934 0.246 44.350 ttmt    -79.5  -27.7  Favored ? 
468 1 E SER 57  0.970 0.142 30.380 p       -100.5 166.1  Favored ? 
469 1 E THR 58  0.976 0.174 29.750 p       -120.5 -0.4   Favored ? 
470 1 E GLU 59  0.955 0.128 35.240 pm0     -69.3  151.7  Favored ? 
471 1 E LEU 60  0.978 0.174 31.190 mt      -62.3  140.1  Favored ? 
472 1 E LEU 61  0.977 0.152 26.750 mt      -104.2 -15.3  Favored ? 
473 1 E ILE 62  0.978 0.182 24.870 mt      -93.2  140.2  Favored ? 
474 1 E ARG 63  0.932 0.150 33.340 mtm180  -63.7  137.8  Favored ? 
475 1 E LYS 64  0.946 0.182 36.390 mmtp    -63.1  -53.4  Favored ? 
476 1 E LEU 65  0.964 0.159 29.300 tp      -63.7  -45.9  Favored ? 
477 1 E PRO 66  0.953 0.147 28.390 Cg_exo  -59.4  -40.7  Favored ? 
478 1 E PHE 67  0.961 0.155 25.890 t80     -59.8  -45.5  Favored ? 
479 1 E GLN 68  0.946 0.171 35.550 tt0     -59.2  -43.7  Favored ? 
480 1 E ARG 69  0.957 0.155 30.520 mtm-85  -60.6  -42.8  Favored ? 
481 1 E LEU 70  0.976 0.129 25.320 tp      -56.7  -51.9  Favored ? 
482 1 E VAL 71  0.978 0.165 23.520 t       -54.7  -48.3  Favored ? 
483 1 E ARG 72  0.955 0.161 36.020 mtt-85  -64.4  -40.0  Favored ? 
484 1 E GLU 73  0.962 0.121 30.200 tt0     -59.6  -50.9  Favored ? 
485 1 E ILE 74  0.968 0.136 27.580 mt      -63.5  -45.5  Favored ? 
486 1 E ALA 75  0.969 0.108 30.550 ?       -67.2  -39.3  Favored ? 
487 1 E GLN 76  0.898 0.171 40.770 mt-30   -57.2  -35.3  Favored ? 
488 1 E ASP 77  0.975 0.103 34.780 m-20    -65.9  -25.6  Favored ? 
489 1 E PHE 78  0.980 0.115 32.770 m-85    -83.3  -44.5  Favored ? 
490 1 E LYS 79  0.939 0.180 42.120 tptp    -150.0 139.8  Favored ? 
491 1 E THR 80  0.952 0.171 43.580 p       -94.8  159.1  Favored ? 
492 1 E ASP 81  0.912 0.171 49.280 m-20    57.0   32.7   Favored ? 
493 1 E LEU 82  0.962 0.123 39.470 mt      -79.9  145.5  Favored ? 
494 1 E ARG 83  0.919 0.189 46.420 mtt180  -103.7 170.3  Favored ? 
495 1 E PHE 84  0.973 0.134 32.320 m-85    -132.4 132.5  Favored ? 
496 1 E GLN 85  0.949 0.166 36.590 mt-30   -60.2  143.4  Favored ? 
497 1 E SER 86  0.945 0.130 35.290 t       -59.5  -41.8  Favored ? 
498 1 E SER 87  0.982 0.163 30.660 p       -66.3  -23.4  Favored ? 
499 1 E ALA 88  0.977 0.168 27.460 ?       -67.8  -41.5  Favored ? 
500 1 E VAL 89  0.982 0.146 28.150 t       -63.1  -42.8  Favored ? 
501 1 E MET 90  0.973 0.153 31.310 mmm     -64.8  -34.9  Favored ? 
502 1 E ALA 91  0.979 0.187 25.170 ?       -63.4  -45.1  Favored ? 
503 1 E LEU 92  0.979 0.170 25.310 mt      -58.6  -39.5  Favored ? 
504 1 E GLN 93  0.975 0.172 25.250 tt0     -72.8  -40.1  Favored ? 
505 1 E GLU 94  0.966 0.166 27.150 mm-40   -57.1  -49.5  Favored ? 
506 1 E ALA 95  0.969 0.128 21.290 ?       -60.1  -47.3  Favored ? 
507 1 E CYS 96  0.963 0.126 25.860 m       -63.3  -44.7  Favored ? 
508 1 E GLU 97  0.968 0.166 26.990 mt-10   -70.3  -38.0  Favored ? 
509 1 E SER 98  0.979 0.154 26.010 t       -59.0  -50.1  Favored ? 
510 1 E TYR 99  0.970 0.166 27.200 t80     -55.6  -48.9  Favored ? 
511 1 E LEU 100 0.974 0.172 22.300 mt      -66.0  -45.7  Favored ? 
512 1 E VAL 101 0.983 0.179 24.390 t       -56.3  -49.8  Favored ? 
513 1 E GLY 102 0.992 0.190 24.090 ?       -56.4  -41.9  Favored ? 
514 1 E LEU 103 0.964 0.161 26.090 tp      -61.4  -39.6  Favored ? 
515 1 E PHE 104 0.980 0.144 23.480 m-85    -70.6  -33.1  Favored ? 
516 1 E GLU 105 0.949 0.142 32.010 mt-10   -58.1  -53.3  Favored ? 
517 1 E ASP 106 0.978 0.119 27.200 m-20    -61.0  -42.9  Favored ? 
518 1 E THR 107 0.977 0.141 26.390 m       -58.8  -41.6  Favored ? 
519 1 E ASN 108 0.976 0.155 25.720 t30     -62.7  -46.4  Favored ? 
520 1 E LEU 109 0.981 0.125 28.480 mt      -57.4  -39.0  Favored ? 
521 1 E CYS 110 0.985 0.084 26.720 m       -65.2  -45.5  Favored ? 
522 1 E ALA 111 0.983 0.118 27.810 ?       -56.2  -48.2  Favored ? 
523 1 E ILE 112 0.961 0.130 29.580 mt      -63.8  -34.7  Favored ? 
524 1 E HIS 113 0.970 0.106 30.720 t60     -62.0  -34.2  Favored ? 
525 1 E ALA 114 0.966 0.099 29.800 ?       -86.9  16.8   Favored ? 
526 1 E LYS 115 0.943 0.203 38.920 mmtp    63.9   29.1   Favored ? 
527 1 E ARG 116 0.968 0.115 32.060 mtm105  -115.0 159.5  Favored ? 
528 1 E VAL 117 0.950 0.151 31.180 t       -113.2 -5.4   Favored ? 
529 1 E THR 118 0.982 0.123 28.730 m       -108.7 121.4  Favored ? 
530 1 E ILE 119 0.963 0.134 24.910 pt      -79.7  141.2  Favored ? 
531 1 E MET 120 0.974 0.120 30.420 mtt     -133.1 163.3  Favored ? 
532 1 E PRO 121 0.976 0.131 31.490 Cg_exo  -51.5  -39.4  Favored ? 
533 1 E LYS 122 0.917 0.182 37.480 pttp    -65.6  -21.7  Favored ? 
534 1 E ASP 123 0.977 0.106 29.300 m-20    -71.8  -48.9  Favored ? 
535 1 E ILE 124 0.957 0.165 29.870 mt      -55.8  -46.2  Favored ? 
536 1 E GLN 125 0.962 0.115 34.710 mt-30   -64.2  -41.0  Favored ? 
537 1 E LEU 126 0.966 0.135 27.630 tp      -63.9  -48.7  Favored ? 
538 1 E ALA 127 0.974 0.124 28.560 ?       -55.7  -44.0  Favored ? 
539 1 E ARG 128 0.970 0.137 34.870 mtm180  -70.6  -31.8  Favored ? 
540 1 E ARG 129 0.901 0.149 41.470 ttt180  -66.6  -43.3  Favored ? 
541 1 E ILE 130 0.966 0.112 30.140 mt      -75.1  -25.2  Favored ? 
542 1 E ARG 131 0.957 0.144 33.780 mtt180  -70.0  -17.7  Favored ? 
543 1 E GLY 132 0.944 0.163 39.070 ?       94.9   3.3    Favored ? 
544 1 E GLU 133 0.939 0.132 43.160 mt-10   -78.4  -19.4  Favored ? 
545 1 E ARG 134 0.789 0.241 65.780 mtt180  ?      ?      ?       ? 
577 1 F ARG 19  0.672 0.234 68.020 mmt180  ?      ?      ?       ? 
578 1 F LYS 20  0.879 0.256 55.450 pttt    -123.6 127.5  Favored ? 
579 1 F VAL 21  0.972 0.145 42.870 t       -74.6  122.7  Favored ? 
580 1 F LEU 22  0.985 0.154 35.480 mt      -80.8  119.8  Favored ? 
581 1 F ARG 23  0.916 0.146 39.080 mtp180  -139.0 148.4  Favored ? 
582 1 F ASP 24  0.933 0.126 40.820 t0      46.6   35.3   Favored ? 
583 1 F ASN 25  0.962 0.137 31.990 m-80    -75.2  -9.5   Favored ? 
584 1 F ILE 26  0.987 0.134 29.360 tp      -61.5  -26.1  Favored ? 
585 1 F GLN 27  0.943 0.129 38.740 mm-40   -74.7  -10.4  Favored ? 
586 1 F GLY 28  0.950 0.128 35.880 ?       -73.8  -19.4  Favored ? 
587 1 F ILE 29  0.966 0.154 30.770 mm      -76.9  99.0   Favored ? 
588 1 F THR 30  0.969 0.165 28.550 p       -79.9  159.4  Favored ? 
589 1 F LYS 31  0.952 0.213 32.510 tttt    -53.7  -44.4  Favored ? 
590 1 F PRO 32  0.975 0.149 27.340 Cg_endo -70.9  -23.5  Favored ? 
591 1 F ALA 33  0.987 0.179 25.770 ?       -68.5  -45.8  Favored ? 
592 1 F ILE 34  0.954 0.182 23.760 mt      -62.5  -41.3  Favored ? 
593 1 F ARG 35  0.937 0.166 33.180 ttp85   -59.5  -46.6  Favored ? 
594 1 F ARG 36  0.971 0.170 25.590 mtm-85  -57.2  -43.1  Favored ? 
595 1 F LEU 37  0.982 0.164 24.360 mt      -60.5  -45.9  Favored ? 
596 1 F ALA 38  0.979 0.181 21.500 ?       -63.7  -36.2  Favored ? 
597 1 F ARG 39  0.981 0.149 25.420 mmt-85  -57.9  -50.8  Favored ? 
598 1 F ARG 40  0.978 0.178 25.860 ttm180  -60.7  -27.4  Favored ? 
599 1 F GLY 41  0.976 0.148 26.400 ?       -80.7  5.2    Favored ? 
600 1 F GLY 42  0.975 0.135 25.770 ?       84.2   12.3   Favored ? 
601 1 F VAL 43  0.969 0.141 24.380 t       -87.5  129.2  Favored ? 
602 1 F LYS 44  0.976 0.100 28.640 tttt    -96.4  -31.8  Favored ? 
603 1 F ARG 45  0.982 0.117 29.640 ttt-85  -142.3 137.5  Favored ? 
604 1 F ILE 46  0.975 0.128 26.180 mt      -129.9 123.0  Favored ? 
605 1 F SER 47  0.969 0.126 29.590 t       -65.5  146.0  Favored ? 
606 1 F GLY 48  0.965 0.110 28.280 ?       -59.8  -24.8  Favored ? 
607 1 F LEU 49  0.973 0.113 32.390 mt      -78.6  -12.3  Favored ? 
608 1 F ILE 50  0.963 0.138 26.420 mm      -61.2  -40.3  Favored ? 
609 1 F TYR 51  0.976 0.138 26.340 m-85    -58.7  -54.6  Favored ? 
610 1 F GLU 52  0.952 0.131 35.000 mm-40   -58.8  -42.5  Favored ? 
611 1 F GLU 53  0.943 0.133 38.620 tp10    -57.8  -47.9  Favored ? 
612 1 F THR 54  0.968 0.136 24.180 m       -62.1  -36.9  Favored ? 
613 1 F ARG 55  0.960 0.138 27.870 mtt85   -62.5  -45.9  Favored ? 
614 1 F GLY 56  0.954 0.113 26.510 ?       -56.3  -45.2  Favored ? 
615 1 F VAL 57  0.955 0.147 26.510 t       -65.0  -45.7  Favored ? 
616 1 F LEU 58  0.973 0.169 25.880 tp      -63.3  -38.3  Favored ? 
617 1 F LYS 59  0.941 0.154 34.740 tttm    -64.1  -46.1  Favored ? 
618 1 F VAL 60  0.967 0.185 29.490 t       -58.9  -48.6  Favored ? 
619 1 F PHE 61  0.960 0.156 28.730 t80     -57.0  -49.3  Favored ? 
620 1 F LEU 62  0.969 0.178 29.010 mt      -64.4  -40.6  Favored ? 
621 1 F GLU 63  0.946 0.130 36.110 mt-10   -56.4  -51.8  Favored ? 
622 1 F ASN 64  0.969 0.179 29.530 m-20    -60.9  -44.0  Favored ? 
623 1 F VAL 65  0.982 0.199 26.080 t       -67.7  -41.7  Favored ? 
624 1 F ILE 66  0.970 0.177 23.810 mt      -72.5  -33.4  Favored ? 
625 1 F ARG 67  0.941 0.158 33.270 ttm105  -57.4  -52.2  Favored ? 
626 1 F ASP 68  0.958 0.166 30.920 m-20    -67.9  -36.2  Favored ? 
627 1 F ALA 69  0.976 0.196 25.880 ?       -61.0  -43.4  Favored ? 
628 1 F VAL 70  0.982 0.119 28.800 t       -71.9  -33.8  Favored ? 
629 1 F THR 71  0.977 0.201 27.780 m       -55.7  -45.9  Favored ? 
630 1 F TYR 72  0.974 0.166 30.010 m-85    -62.0  -43.2  Favored ? 
631 1 F THR 73  0.967 0.180 30.250 m       -61.3  -39.1  Favored ? 
632 1 F GLU 74  0.954 0.122 37.210 mt-10   -70.8  -35.2  Favored ? 
633 1 F HIS 75  0.963 0.146 34.210 t-80    -67.9  -33.8  Favored ? 
634 1 F ALA 76  0.982 0.161 33.360 ?       -81.8  6.4    Favored ? 
635 1 F LYS 77  0.915 0.226 49.410 mttp    53.7   44.3   Favored ? 
636 1 F ARG 78  0.963 0.134 36.370 mtm105  -115.1 162.6  Favored ? 
637 1 F LYS 79  0.952 0.151 51.300 mttt    -111.0 0.8    Favored ? 
638 1 F THR 80  0.969 0.135 36.690 m       -118.4 120.8  Favored ? 
639 1 F VAL 81  0.985 0.169 29.660 t       -74.0  122.7  Favored ? 
640 1 F THR 82  0.972 0.143 29.950 p       -96.1  166.3  Favored ? 
641 1 F ALA 83  0.985 0.174 28.500 ?       -54.4  -44.2  Favored ? 
642 1 F MET 84  0.955 0.162 35.270 mmm     -62.4  -34.2  Favored ? 
643 1 F ASP 85  0.949 0.135 29.810 m-20    -59.5  -43.5  Favored ? 
644 1 F VAL 86  0.974 0.191 25.090 t       -65.5  -46.2  Favored ? 
645 1 F VAL 87  0.970 0.256 27.510 t       -58.2  -43.2  Favored ? 
646 1 F TYR 88  0.911 0.214 37.440 m-30    -66.3  -40.3  Favored ? 
647 1 F ALA 89  0.981 0.166 29.940 ?       -62.9  -40.1  Favored ? 
648 1 F LEU 90  0.974 0.201 27.760 mt      -68.7  -40.0  Favored ? 
649 1 F LYS 91  0.950 0.201 43.220 tppp?   -60.1  -47.7  Favored ? 
650 1 F ARG 92  0.869 0.226 49.390 OUTLIER -63.7  -24.3  Favored ? 
651 1 F GLN 93  0.889 0.209 40.260 mt-30   -98.2  16.9   Favored ? 
652 1 F GLY 94  0.976 0.179 36.740 ?       74.7   22.2   Favored ? 
653 1 F ARG 95  0.904 0.181 36.130 mtp-105 -127.5 67.2   Allowed ? 
654 1 F THR 96  0.977 0.226 29.860 m       -53.9  127.4  Favored ? 
655 1 F LEU 97  0.987 0.217 25.750 tp      -113.6 126.8  Favored ? 
656 1 F TYR 98  0.967 0.180 26.600 m-30    -101.1 148.3  Favored ? 
657 1 F GLY 99  0.983 0.176 27.570 ?       112.2  -4.6   Favored ? 
658 1 F PHE 100 0.965 0.138 30.200 m-85    -122.8 20.1   Favored ? 
659 1 F GLY 101 0.944 0.126 44.010 ?       -81.0  5.8    Favored ? 
682 1 G LYS 15  0.776 0.291 62.420 mttt    ?      ?      ?       ? 
683 1 G THR 16  0.928 0.094 48.380 p       -67.8  152.2  Favored ? 
684 1 G ARG 17  0.904 0.152 45.770 mtm180  -61.8  -32.7  Favored ? 
685 1 G SER 18  0.942 0.091 45.270 m       -60.5  -45.5  Favored ? 
686 1 G SER 19  0.966 0.134 49.200 p       -66.6  -40.9  Favored ? 
687 1 G ARG 20  0.906 0.228 59.790 mtt180  -54.6  -31.7  Favored ? 
688 1 G ALA 21  0.967 0.156 47.820 ?       -93.6  -5.3   Favored ? 
689 1 G GLY 22  0.953 0.124 47.460 ?       68.5   38.9   Favored ? 
690 1 G LEU 23  0.973 0.141 39.590 mt      -121.6 151.3  Favored ? 
691 1 G GLN 24  0.955 0.129 43.320 mm-40   -87.0  -36.7  Favored ? 
692 1 G PHE 25  0.968 0.099 34.830 m-85    -66.9  149.8  Favored ? 
693 1 G PRO 26  0.977 0.123 35.080 Cg_endo -85.5  110.4  Allowed ? 
694 1 G VAL 27  0.983 0.138 33.010 t       -67.0  -42.8  Favored ? 
695 1 G GLY 28  0.981 0.124 32.740 ?       -59.6  -44.9  Favored ? 
696 1 G ARG 29  0.983 0.111 36.180 ttm180  -64.1  -41.1  Favored ? 
697 1 G VAL 30  0.986 0.132 29.270 t       -62.9  -41.2  Favored ? 
698 1 G HIS 31  0.962 0.117 37.720 t-160   -60.7  -51.2  Favored ? 
699 1 G ARG 32  0.968 0.130 38.750 tmm_?   -58.7  -36.6  Favored ? 
700 1 G LEU 33  0.981 0.143 32.410 mt      -70.2  -35.0  Favored ? 
701 1 G LEU 34  0.965 0.149 30.310 mt      -65.2  -47.5  Favored ? 
702 1 G ARG 35  0.796 0.299 51.510 mtm105  -63.7  -28.0  Favored ? 
703 1 G LYS 36  0.908 0.232 46.380 mttt    -103.8 -3.3   Favored ? 
704 1 G GLY 37  0.941 0.173 38.520 ?       -89.1  6.2    Favored ? 
705 1 G ASN 38  0.861 0.149 42.560 m120    58.0   51.5   Favored ? 
706 1 G TYR 39  0.953 0.154 34.540 m-85    -100.9 -40.3  Favored ? 
707 1 G SER 40  0.970 0.104 38.060 p       -164.9 159.9  Favored ? 
708 1 G GLU 41  0.921 0.217 49.650 tt0     -63.7  -37.9  Favored ? 
709 1 G ARG 42  0.920 0.174 38.800 mtt180  -126.9 149.4  Favored ? 
710 1 G VAL 43  0.985 0.136 32.530 t       -124.5 126.2  Favored ? 
711 1 G GLY 44  0.962 0.114 33.690 ?       -76.3  159.0  Favored ? 
712 1 G ALA 45  0.956 0.093 34.410 ?       -66.0  -33.8  Favored ? 
713 1 G GLY 46  0.985 0.094 33.200 ?       -79.4  -20.6  Favored ? 
714 1 G ALA 47  0.977 0.131 31.110 ?       -60.3  -51.3  Favored ? 
715 1 G PRO 48  0.982 0.113 29.830 Cg_endo -68.5  -24.4  Favored ? 
716 1 G VAL 49  0.985 0.147 32.080 t       -64.6  -50.7  Favored ? 
717 1 G TYR 50  0.972 0.125 34.890 t80     -60.4  -50.9  Favored ? 
718 1 G LEU 51  0.981 0.121 29.270 tp      -59.2  -45.6  Favored ? 
719 1 G ALA 52  0.969 0.090 31.260 ?       -60.0  -41.5  Favored ? 
720 1 G ALA 53  0.968 0.120 32.820 ?       -59.9  -42.9  Favored ? 
721 1 G VAL 54  0.979 0.137 30.970 t       -68.5  -42.8  Favored ? 
722 1 G LEU 55  0.976 0.132 29.670 mt      -62.5  -40.3  Favored ? 
723 1 G GLU 56  0.905 0.130 36.340 tt0     -64.1  -45.6  Favored ? 
724 1 G TYR 57  0.955 0.114 39.520 t80     -58.6  -53.1  Favored ? 
725 1 G LEU 58  0.974 0.129 32.860 mt      -59.0  -38.4  Favored ? 
726 1 G THR 59  0.964 0.112 32.590 m       -61.3  -45.1  Favored ? 
727 1 G ALA 60  0.976 0.098 39.160 ?       -66.1  -38.1  Favored ? 
728 1 G GLU 61  0.898 0.169 48.460 tp10    -58.7  -52.5  Favored ? 
729 1 G ILE 62  0.971 0.132 38.450 mt      -65.2  -41.3  Favored ? 
730 1 G LEU 63  0.968 0.113 37.580 mt      -67.0  -34.5  Favored ? 
731 1 G GLU 64  0.907 0.181 47.730 tp10    -59.9  -53.6  Favored ? 
732 1 G LEU 65  0.946 0.165 40.770 mt      -66.3  -43.3  Favored ? 
733 1 G ALA 66  0.976 0.149 40.140 ?       -60.7  -40.4  Favored ? 
734 1 G GLY 67  0.975 0.079 45.270 ?       -63.4  -41.3  Favored ? 
735 1 G ASN 68  0.959 0.110 46.160 m-20    -56.9  -45.9  Favored ? 
736 1 G ALA 69  0.944 0.144 48.060 ?       -63.0  -38.0  Favored ? 
737 1 G ALA 70  0.899 0.125 50.460 ?       -66.8  -38.8  Favored ? 
738 1 G ARG 71  0.897 0.348 69.870 ttm180  -63.7  -43.3  Favored ? 
739 1 G ASP 72  0.900 0.121 55.400 m-20    -65.0  -23.8  Favored ? 
740 1 G ASN 73  0.873 0.174 61.760 t30     -96.1  5.4    Favored Y 
741 1 G LYS 74  0.853 0.495 70.880 ttpt    46.6   54.4   Favored ? 
742 1 G LYS 75  0.916 0.192 57.930 mptm?   -117.9 139.7  Favored ? 
743 1 G THR 76  0.935 0.139 55.130 p       -81.5  -15.1  Favored ? 
744 1 G ARG 77  0.905 0.112 45.800 ttp180  -114.3 125.5  Favored ? 
745 1 G ILE 78  0.948 0.169 37.850 mt      -68.3  133.5  Favored ? 
746 1 G ILE 79  0.974 0.125 35.340 pt      -122.6 169.6  Favored ? 
747 1 G PRO 80  0.974 0.125 31.850 Cg_exo  -50.5  -40.1  Favored ? 
748 1 G ARG 81  0.972 0.125 33.650 tpt180  -51.3  -45.2  Favored ? 
749 1 G HIS 82  0.967 0.137 37.560 m170    -66.7  -35.4  Favored ? 
750 1 G LEU 83  0.976 0.111 30.440 mt      -64.8  -43.3  Favored ? 
751 1 G GLN 84  0.953 0.139 35.860 tp60    -64.7  -45.8  Favored ? 
752 1 G LEU 85  0.973 0.130 35.600 mt      -57.6  -44.2  Favored ? 
753 1 G ALA 86  0.962 0.151 39.850 ?       -63.5  -40.0  Favored ? 
754 1 G ILE 87  0.957 0.127 35.540 mt      -76.6  -46.9  Favored ? 
755 1 G ARG 88  0.964 0.108 35.650 mmt180  -75.0  -24.3  Favored ? 
756 1 G ASN 89  0.978 0.097 37.710 m-20    -84.8  -3.7   Favored ? 
757 1 G ASP 90  0.946 0.109 44.820 t70     -105.5 122.0  Favored ? 
758 1 G GLU 91  0.852 0.193 53.300 tt0     -59.0  -41.6  Favored ? 
759 1 G GLU 92  0.961 0.098 45.940 mt-10   -78.3  -41.1  Favored ? 
760 1 G LEU 93  0.976 0.096 37.120 mt      -64.0  -42.0  Favored ? 
761 1 G ASN 94  0.974 0.102 37.390 t30     -62.9  -41.4  Favored ? 
762 1 G LYS 95  0.955 0.150 46.130 tptt    -60.1  -51.0  Favored ? 
763 1 G LEU 96  0.977 0.146 31.990 tp      -58.5  -35.6  Favored ? 
764 1 G LEU 97  0.968 0.146 32.580 mt      -110.1 33.8   Favored ? 
765 1 G GLY 98  0.979 0.117 35.380 ?       -58.9  -32.7  Favored ? 
766 1 G ARG 99  0.874 0.235 49.810 mmt180  -104.8 16.1   Favored ? 
767 1 G VAL 100 0.983 0.167 30.870 t       -101.4 134.0  Favored ? 
768 1 G THR 101 0.981 0.127 31.820 m       -101.0 123.1  Favored ? 
769 1 G ILE 102 0.933 0.172 32.540 mt      -97.0  106.3  Favored ? 
770 1 G ALA 103 0.978 0.134 29.680 ?       -56.4  131.0  Favored ? 
771 1 G GLN 104 0.924 0.191 38.550 mm-40   67.0   19.9   Favored ? 
772 1 G GLY 105 0.988 0.111 30.800 ?       -85.2  -25.7  Favored ? 
773 1 G GLY 106 0.976 0.096 31.200 ?       68.4   -161.0 Favored ? 
774 1 G VAL 107 0.963 0.145 33.840 m       -127.7 167.5  Favored ? 
775 1 G LEU 108 0.950 0.154 39.050 mt      -68.6  137.2  Favored ? 
776 1 G PRO 109 0.970 0.148 45.200 Cg_endo -66.2  118.1  Favored ? 
777 1 G ASN 110 0.921 0.130 49.060 t30     -149.6 116.6  Favored ? 
778 1 G ILE 111 0.970 0.140 38.720 mt      -118.8 123.1  Favored ? 
779 1 G GLN 112 0.951 0.132 40.840 mm-40   -57.7  133.8  Favored ? 
780 1 G ALA 113 0.963 0.140 39.450 ?       -50.6  -46.7  Favored ? 
781 1 G VAL 114 0.972 0.144 41.810 t       -52.8  -23.7  Favored ? 
782 1 G LEU 115 0.983 0.121 36.090 mt      -84.6  -19.6  Favored ? 
783 1 G LEU 116 0.950 0.171 44.730 mt      -73.7  149.9  Favored ? 
784 1 G PRO 117 0.908 0.154 55.430 Cg_endo -70.1  154.0  Favored ? 
785 1 G LYS 118 0.809 0.276 67.760 mtmt    ?      ?      ?       ? 
799 1 H ARG 33  0.762 0.328 63.020 mtm180  ?      ?      ?       ? 
800 1 H LYS 34  0.878 0.297 59.230 mtmt    -109.8 131.7  Favored ? 
801 1 H GLU 35  0.907 0.179 46.970 pt-20   -100.4 150.5  Favored ? 
802 1 H SER 36  0.954 0.118 38.220 p       -146.1 174.2  Favored ? 
803 1 H TYR 37  0.976 0.122 30.100 m-85    -92.9  9.2    Favored ? 
804 1 H SER 38  0.963 0.138 38.440 m       -52.5  -51.9  Favored ? 
805 1 H ILE 39  0.974 0.132 39.440 pt      -63.5  -33.7  Favored ? 
806 1 H TYR 40  0.975 0.125 36.790 m-85    -72.8  -39.9  Favored ? 
807 1 H VAL 41  0.976 0.105 34.150 t       -61.1  -41.1  Favored ? 
808 1 H TYR 42  0.937 0.091 46.320 t80     -65.6  -39.9  Favored ? 
809 1 H LYS 43  0.964 0.157 46.080 mttt    -58.7  -48.3  Favored ? 
810 1 H VAL 44  0.950 0.097 40.510 t       -63.1  -41.5  Favored ? 
811 1 H LEU 45  0.963 0.143 42.330 tp      -55.9  -49.7  Favored ? 
812 1 H LYS 46  0.945 0.119 48.350 mmtt    -61.8  -29.5  Favored ? 
813 1 H GLN 47  0.889 0.160 52.220 mt-30   -66.0  -54.7  Favored ? 
814 1 H VAL 48  0.963 0.146 48.480 m       -78.8  -32.1  Favored ? 
815 1 H HIS 49  0.951 0.108 48.310 m-70    -139.0 88.7   Favored ? 
816 1 H PRO 50  0.966 0.117 49.990 Cg_exo  -56.4  -34.6  Favored ? 
817 1 H ASP 51  0.840 0.150 57.540 m-20    -96.5  3.4    Favored ? 
818 1 H THR 52  0.922 0.117 48.690 m       -99.1  139.1  Favored ? 
819 1 H GLY 53  0.960 0.126 41.910 ?       -104.8 -164.8 Favored ? 
820 1 H ILE 54  0.962 0.144 36.390 tt      -157.1 138.5  Favored ? 
821 1 H SER 55  0.966 0.130 34.770 p       -75.4  162.3  Favored ? 
822 1 H SER 56  0.951 0.136 40.710 t       -54.5  -47.9  Favored ? 
823 1 H LYS 57  0.946 0.176 45.550 mttm    -70.1  -33.3  Favored ? 
824 1 H ALA 58  0.973 0.123 31.890 ?       -68.2  -32.5  Favored ? 
825 1 H MET 59  0.982 0.127 31.940 tpp     -67.6  -34.0  Favored ? 
826 1 H GLY 60  0.977 0.148 29.090 ?       -63.4  -42.5  Favored ? 
827 1 H ILE 61  0.972 0.162 30.300 mt      -64.2  -41.8  Favored ? 
828 1 H MET 62  0.979 0.149 28.950 mmm     -62.0  -39.4  Favored ? 
829 1 H ASN 63  0.940 0.158 33.170 m-80    -61.7  -48.3  Favored ? 
830 1 H SER 64  0.984 0.135 28.270 m       -54.0  -43.0  Favored ? 
831 1 H PHE 65  0.965 0.145 27.990 t80     -57.9  -53.0  Favored ? 
832 1 H VAL 66  0.986 0.144 28.050 t       -59.9  -43.8  Favored ? 
833 1 H ASN 67  0.965 0.132 29.600 m-20    -63.4  -41.3  Favored ? 
834 1 H ASP 68  0.977 0.125 27.300 t0      -59.5  -56.7  Favored ? 
835 1 H ILE 69  0.968 0.133 26.660 mm      -64.0  -37.3  Favored ? 
836 1 H PHE 70  0.971 0.130 27.650 t80     -55.4  -49.3  Favored ? 
837 1 H GLU 71  0.914 0.202 37.010 tp10    -65.1  -40.4  Favored ? 
838 1 H ARG 72  0.968 0.154 27.460 mtt180  -61.0  -49.8  Favored ? 
839 1 H ILE 73  0.987 0.153 26.240 mt      -66.9  -43.2  Favored ? 
840 1 H ALA 74  0.977 0.156 26.860 ?       -65.1  -44.9  Favored ? 
841 1 H SER 75  0.965 0.177 27.030 p       -74.0  -34.8  Favored ? 
842 1 H GLU 76  0.981 0.173 30.300 tp10    -60.9  -44.8  Favored ? 
843 1 H ALA 77  0.976 0.114 27.860 ?       -59.0  -41.0  Favored ? 
844 1 H SER 78  0.977 0.168 29.980 t       -59.5  -47.2  Favored ? 
845 1 H ARG 79  0.970 0.145 36.180 mtm105  -61.8  -43.5  Favored ? 
846 1 H LEU 80  0.958 0.162 30.690 mt      -56.5  -47.5  Favored ? 
847 1 H ALA 81  0.953 0.169 32.670 ?       -59.0  -47.8  Favored ? 
848 1 H HIS 82  0.871 0.211 40.890 m170    -62.9  -45.7  Favored ? 
849 1 H TYR 83  0.928 0.164 40.410 m-30    -53.7  -38.7  Favored ? 
850 1 H ASN 84  0.931 0.160 37.450 m-80    -97.6  13.2   Favored ? 
851 1 H LYS 85  0.957 0.179 43.190 mttt    56.5   43.3   Favored ? 
852 1 H ARG 86  0.951 0.133 48.250 mmt180  -110.7 149.9  Favored ? 
853 1 H SER 87  0.976 0.138 38.960 p       -103.8 1.6    Favored ? 
854 1 H THR 88  0.978 0.142 35.240 m       -111.9 127.3  Favored ? 
855 1 H ILE 89  0.977 0.149 29.490 mt      -86.8  118.0  Favored ? 
856 1 H THR 90  0.982 0.111 32.780 p       -114.6 172.4  Favored ? 
857 1 H SER 91  0.956 0.145 33.950 p       -60.3  -21.5  Favored ? 
858 1 H ARG 92  0.917 0.148 40.750 ttt-85  -67.5  -42.9  Favored ? 
859 1 H GLU 93  0.968 0.121 34.220 mp0     -63.3  -38.3  Favored ? 
860 1 H VAL 94  0.952 0.103 31.570 t       -67.5  -40.6  Favored ? 
861 1 H GLN 95  0.958 0.115 35.020 tt0     -62.6  -51.5  Favored ? 
862 1 H THR 96  0.969 0.145 31.710 m       -57.9  -47.8  Favored ? 
863 1 H ALA 97  0.982 0.100 31.660 ?       -55.7  -42.3  Favored ? 
864 1 H VAL 98  0.973 0.175 32.730 t       -62.1  -39.7  Favored ? 
865 1 H ARG 99  0.938 0.135 37.830 mtp180  -64.4  -30.8  Favored ? 
866 1 H LEU 100 0.967 0.133 31.360 mt      -79.0  -34.5  Favored ? 
867 1 H LEU 101 0.971 0.146 31.920 mt      -91.8  -31.5  Favored ? 
868 1 H LEU 102 0.943 0.131 37.470 mt      -99.1  139.5  Favored ? 
869 1 H PRO 103 0.976 0.107 40.240 Cg_endo -69.2  142.2  Favored ? 
870 1 H GLY 104 0.962 0.114 43.110 ?       42.5   -122.5 Favored ? 
871 1 H GLU 105 0.872 0.195 53.890 mm-40   -58.4  -37.5  Favored ? 
872 1 H LEU 106 0.938 0.171 40.990 tp      -60.8  -44.5  Favored ? 
873 1 H ALA 107 0.913 0.127 40.010 ?       -63.5  -42.7  Favored ? 
874 1 H LYS 108 0.910 0.158 51.920 mttt    -60.8  -45.5  Favored ? 
875 1 H HIS 109 0.936 0.119 48.930 m80     -70.9  -36.8  Favored ? 
876 1 H ALA 110 0.971 0.114 42.370 ?       -60.3  -45.9  Favored ? 
877 1 H VAL 111 0.947 0.153 40.930 t       -63.0  -41.9  Favored ? 
878 1 H SER 112 0.942 0.149 47.490 t       -59.3  -51.4  Favored ? 
879 1 H GLU 113 0.935 0.140 48.920 mm-40   -61.4  -44.7  Favored ? 
880 1 H GLY 114 0.969 0.145 40.310 ?       -58.3  -51.4  Favored ? 
881 1 H THR 115 0.953 0.135 43.310 m       -58.7  -48.9  Favored ? 
882 1 H LYS 116 0.932 0.182 52.320 ttmt    -56.9  -43.7  Favored ? 
883 1 H ALA 117 0.967 0.112 40.540 ?       -66.1  -41.2  Favored ? 
884 1 H VAL 118 0.976 0.132 39.060 t       -67.3  -38.6  Favored ? 
885 1 H THR 119 0.961 0.168 46.270 m       -65.0  -46.5  Favored ? 
886 1 H LYS 120 0.938 0.212 52.260 ttmm    -61.1  -40.2  Favored ? 
887 1 H TYR 121 0.957 0.137 46.110 t80     -64.2  -45.0  Favored ? 
888 1 H THR 122 0.924 0.143 50.970 m       -66.4  -37.1  Favored ? 
889 1 H SER 123 0.942 0.229 60.950 m       -60.8  -32.1  Favored ? 
890 1 H SER 124 0.875 0.225 61.170 t       ?      ?      ?       ? 
# 
loop_
_pdbx_validate_rmsd_angle.id 
_pdbx_validate_rmsd_angle.PDB_model_num 
_pdbx_validate_rmsd_angle.auth_asym_id_1 
_pdbx_validate_rmsd_angle.auth_asym_id_2 
_pdbx_validate_rmsd_angle.auth_asym_id_3 
_pdbx_validate_rmsd_angle.auth_comp_id_1 
_pdbx_validate_rmsd_angle.auth_comp_id_2 
_pdbx_validate_rmsd_angle.auth_comp_id_3 
_pdbx_validate_rmsd_angle.auth_seq_id_1 
_pdbx_validate_rmsd_angle.auth_seq_id_2 
_pdbx_validate_rmsd_angle.auth_seq_id_3 
_pdbx_validate_rmsd_angle.auth_atom_id_1 
_pdbx_validate_rmsd_angle.auth_atom_id_2 
_pdbx_validate_rmsd_angle.auth_atom_id_3 
_pdbx_validate_rmsd_angle.angle_deviation 
_pdbx_validate_rmsd_angle.angle_standard_deviation 
_pdbx_validate_rmsd_angle.angle_target_value 
_pdbx_validate_rmsd_angle.angle_value 
_pdbx_validate_rmsd_angle.Zscore 
_pdbx_validate_rmsd_angle.linker_flag 
31 1 F F F ARG ARG ARG 95  95  95  NE    CZ    NH1   2.568  0.500 120.300 
122.868 5.14  N 
32 1 F F F ARG ARG ARG 95  95  95  NE    CZ    NH2   -2.848 0.500 120.300 
117.452 -5.70 N 
33 1 I I I DG  DG  DG  15  15  15  "O4'" "C1'" N9    -3.769 0.700 108.000 
104.231 -5.38 N 
34 1 I I I DC  DC  DC  84  84  84  "O4'" "C1'" N1    3.588  0.700 108.000 
111.588 5.12  N 
35 1 I I I DC  DC  DC  116 116 116 "O4'" "C1'" N1    3.779  0.700 108.000 
111.779 5.40  N 
36 1 I I I DG  DG  DG  125 125 125 "O4'" "C1'" N9    3.798  0.700 108.000 
111.798 5.42  N 
37 1 I I I DG  DG  DG  135 135 135 "O4'" "C1'" N9    3.544  0.700 108.000 
111.544 5.06  N 
38 1 I I I DA  DA  DA  145 145 145 "O4'" "C1'" N9    4.016  0.700 108.000 
112.016 5.74  N 
39 1 J J J DG  DG  DG  185 185 185 "O4'" "C1'" N9    -4.066 0.700 108.000 
103.934 -5.81 N 
40 1 J J J DC  DC  DC  190 190 190 "O4'" "C1'" N1    4.470  0.700 108.000 
112.470 6.38  N 
41 1 J J J DG  DG  DG  214 214 214 "O4'" "C1'" N9    -5.383 0.700 108.000 
102.617 -7.69 N 
42 1 J J J DA  DA  DA  228 228 228 "O4'" "C1'" N9    -3.864 0.700 108.000 
104.136 -5.52 N 
43 1 J J J DA  DA  DA  241 241 241 "O4'" "C1'" N9    3.961  0.700 108.000 
111.961 5.66  N 
44 1 J J J DC  DC  DC  262 262 262 OP2   P     "O3'" 11.045 2.200 105.200 
116.245 5.02  Y 
# 
loop_
_pdbx_validate_rmsd_bond.id 
_pdbx_validate_rmsd_bond.PDB_model_num 
_pdbx_validate_rmsd_bond.auth_asym_id_1 
_pdbx_validate_rmsd_bond.auth_asym_id_2 
_pdbx_validate_rmsd_bond.auth_comp_id_1 
_pdbx_validate_rmsd_bond.auth_comp_id_2 
_pdbx_validate_rmsd_bond.auth_seq_id_1 
_pdbx_validate_rmsd_bond.auth_seq_id_2 
_pdbx_validate_rmsd_bond.auth_atom_id_1 
_pdbx_validate_rmsd_bond.auth_atom_id_2 
_pdbx_validate_rmsd_bond.bond_deviation 
_pdbx_validate_rmsd_bond.bond_standard_deviation 
_pdbx_validate_rmsd_bond.bond_target_value 
_pdbx_validate_rmsd_bond.bond_value 
_pdbx_validate_rmsd_bond.Zscore 
_pdbx_validate_rmsd_bond.linker_flag 
26 1 I I DG DG 58  58  "C3'" "O3'" -0.067 0.013 1.435 1.368 -5.16 N 
27 1 I I DC DC 101 101 P     "O5'" -0.055 0.010 1.593 1.538 -5.47 N 
28 1 I I DT DT 120 120 "C3'" "O3'" -0.069 0.013 1.435 1.366 -5.30 N 
29 1 I I DG DG 125 125 "C3'" "O3'" -0.070 0.013 1.435 1.365 -5.39 N 
30 1 J J DA DA 174 174 "C3'" "O3'" -0.069 0.013 1.435 1.366 -5.32 N 
31 1 J J DA DA 245 245 "C3'" "O3'" -0.071 0.013 1.435 1.364 -5.43 N 
# 
loop_
_pdbx_validate_close_contact.id 
_pdbx_validate_close_contact.PDB_model_num 
_pdbx_validate_close_contact.auth_asym_id_1 
_pdbx_validate_close_contact.auth_comp_id_1 
_pdbx_validate_close_contact.auth_seq_id_1 
_pdbx_validate_close_contact.auth_atom_id_1 
_pdbx_validate_close_contact.auth_asym_id_2 
_pdbx_validate_close_contact.auth_comp_id_2 
_pdbx_validate_close_contact.auth_seq_id_2 
_pdbx_validate_close_contact.auth_atom_id_2 
_pdbx_validate_close_contact.clash_magnitude 
_pdbx_validate_close_contact.dist 
2   1 A SER 57  HB2    A GLU 59  OE1    0.42 2.19 
3   1 A PRO 66  HG3    J DT  237 OP1    0.44 2.18 
4   1 A LYS 79  HB3    B VAL 70  HG11   0.44 1.99 
5   1 A GLN 85  HG2    I DC  49  OP1    0.47 2.13 
6   1 A ILE 124 O      A ARG 128 HG3    0.46 2.15 
7   1 B ILE 46  O      J DG  227 "H3'"  0.44 2.17 
8   1 B LYS 79  N      J DA  248 OP1    0.58 2.36 
9   1 B THR 80  N      J DA  248 OP1    0.46 2.47 
10  1 C ARG 20  HH22   I DG  31  P      0.44 2.39 
11  1 C ARG 32  NH1    I DA  29  OP1    0.40 2.50 
12  1 C ARG 32  NH2    C HOH 402 O      0.55 2.34 
13  1 C ARG 42  HD2    I DT  38  "H5''" 0.41 2.03 
14  1 C GLY 67  HA3    D HIS 49  CD2    0.41 2.55 
15  1 C ARG 71  NH2    C HOH 406 O      0.42 2.50 
16  1 C PRO 117 O      C LYS 118 HG3    0.47 2.14 
17  1 C LYS 118 HB2    C LYS 118 HE2    0.42 1.90 
18  1 D GLU 76  OE2    D ARG 79  NH1    0.60 2.34 
19  1 D ARG 79  NH2    D HOH 401 O      0.73 2.22 
20  1 D LEU 101 HA     D LEU 101 HD23   0.41 1.92 
21  1 D SER 123 O      D SER 124 HB2    0.52 2.09 
22  1 E LEU 60  HD12   E LYS 64  HE2    0.49 1.94 
23  1 E LYS 64  HE2    E MET 90  HE1    0.49 1.95 
24  1 E THR 80  HG22   E HOH 403 O      0.41 2.21 
25  1 E GLN 85  HG2    J DC  196 OP1    0.56 2.05 
26  1 F ARG 23  HD3    F HOH 202 O      0.59 2.01 
27  1 G GLY 37  HA3    G TYR 39  CE2    0.42 2.54 
28  1 G ASN 73  ND2    G LYS 75  HD3    0.40 2.36 
29  1 G ARG 77  NH1    J DT  166 "H4'"  0.43 2.34 
30  1 G ILE 79  HG12   G HIS 82  CE1    0.48 2.48 
31  1 G LEU 93  HD23   G LEU 93  HA     0.41 1.95 
32  1 H TYR 42  CE2    H LYS 46  HE3    0.43 2.52 
33  1 H GLU 76  OE1    H ARG 79  NH1    0.61 2.33 
34  1 H LYS 116 HE3    H LYS 116 HB2    0.41 1.71 
35  1 I DT  2   "H2''" I DC  3   "H5'"  0.55 1.89 
36  1 I DA  5   "H2''" I DT  6   "H5''" 1.04 1.39 
37  1 I DA  7   "H1'"  I DT  8   "H5'"  0.47 1.96 
38  1 I DC  9   H6     I DC  9   "H5''" 0.46 1.79 
39  1 I DC  9   "C2'"  I DC  10  "H5'"  0.45 2.45 
40  1 I DC  9   "H2''" I DC  10  "H5'"  0.56 1.88 
41  1 I DG  18  N7     I HOH 403 O      0.53 2.34 
42  1 I DT  34  "H2''" I DA  35  C8     0.51 2.46 
43  1 I DT  34  "H2''" I DA  35  H8     0.45 1.79 
44  1 I DT  36  "H1'"  I DT  37  "H5''" 0.54 1.89 
45  1 I DT  37  "H1'"  I DT  38  "H5'"  0.49 1.95 
46  1 I DT  37  "H5'"  I DT  37  H6     0.41 1.85 
47  1 I DG  40  "H1'"  I DA  41  C8     0.42 2.53 
48  1 I DA  41  H61    J DT  252 H3     0.41 1.68 
49  1 I DA  43  "H2''" I DC  44  "H5''" 0.79 1.65 
50  1 I DA  43  "C2'"  I DC  44  "H5''" 0.42 2.43 
51  1 I DG  46  "H2''" I DC  47  C6     0.49 2.48 
52  1 I DC  47  "H2''" I DT  48  C6     0.66 2.31 
53  1 I DT  48  "H2''" I DC  49  "H5''" 0.52 1.91 
54  1 I DT  48  "H2''" I DC  49  C6     0.46 2.49 
55  1 I DA  51  "H2''" I DT  52  "H5'"  0.48 1.95 
56  1 I DA  57  "H2''" I DG  58  C8     0.41 2.55 
57  1 I DC  60  "H2''" I DA  61  C8     0.50 2.46 
58  1 I DA  77  "H2''" I DG  78  "H5''" 0.61 1.80 
59  1 I DA  77  "C2'"  I DG  78  "H5''" 0.41 2.47 
60  1 I DG  78  "H2''" I DC  79  C5     0.54 2.41 
61  1 I DA  83  "H2''" I DC  84  "H5'"  0.41 2.02 
62  1 I DA  85  "H2''" I DT  86  "H5'"  0.40 2.04 
63  1 I DC  88  "H2''" I DC  89  C6     0.53 2.44 
64  1 I DC  89  "H2''" I DT  90  H71    0.51 1.92 
65  1 I DC  89  "H2''" I DT  90  C7     0.42 2.49 
66  1 I DT  91  "H2''" I DT  92  "H5'"  0.52 1.92 
67  1 I DT  92  "H1'"  I DT  93  "H5'"  0.53 1.90 
68  1 I DA  95  "H2''" I DT  96  "H5'"  0.57 1.85 
69  1 I DG  100 N7     I HOH 402 O      0.60 2.31 
70  1 I DC  101 "H5'"  I DC  101 H6     0.46 1.81 
71  1 I DC  101 "H2''" I DA  102 "H5''" 0.60 1.83 
72  1 I DC  101 "H2''" I DA  102 C8     0.60 2.37 
73  1 I DC  101 "C2'"  I DA  102 "H5''" 0.41 2.51 
74  1 I DT  105 "H1'"  I DT  106 "H5'"  0.47 1.95 
75  1 I DC  108 "H2''" I DA  109 N7     0.66 2.11 
76  1 I DC  108 "H2''" I DA  109 C5     0.58 2.38 
77  1 I DT  120 "H2''" I DG  121 C8     0.49 2.48 
78  1 I DG  125 "H2''" I DA  126 C8     0.49 2.48 
79  1 I DA  127 "H1'"  I DT  128 "H5'"  0.45 1.98 
80  1 I DG  131 N7     I HOH 401 O      0.69 2.24 
81  1 I DG  131 "H2''" I DC  132 C6     0.42 2.53 
82  1 I DA  133 "H2''" I DG  134 "H5''" 0.67 1.76 
83  1 I DG  135 "C2'"  I DT  136 H71    0.44 2.48 
84  1 I DA  139 "H1'"  I DT  140 "H5'"  0.55 1.88 
85  1 I DA  141 "H2'"  I DT  142 H72    0.43 2.00 
86  1 I DT  142 "H1'"  I DT  143 "H5'"  0.53 1.90 
87  1 J DT  148 "H2''" J DC  149 "H5'"  0.61 1.81 
88  1 J DT  152 "H2''" J DA  153 C8     0.52 2.45 
89  1 J DC  155 H6     J DC  155 "H5''" 0.62 1.64 
90  1 J DC  155 "H5''" J DC  155 C6     0.41 2.49 
91  1 J DC  155 "H2''" J DC  156 "H5'"  0.56 1.86 
92  1 J DC  155 "C2'"  J DC  156 "H5'"  0.44 2.46 
93  1 J DT  160 "H2''" J DG  161 C8     0.55 2.41 
94  1 J DC  162 "H2''" J DA  163 N7     0.47 2.30 
95  1 J DA  165 "H2''" J DT  166 "H5'"  0.58 1.84 
96  1 J DA  173 "H2''" J DA  174 C8     0.41 2.55 
97  1 J DG  179 "C2'"  J DT  180 "H5''" 0.44 2.45 
98  1 J DG  179 "H2''" J DT  180 "H5''" 0.67 1.74 
99  1 J DA  181 "H2''" J DT  182 "H5'"  0.52 1.92 
100 1 J DT  182 "H1'"  J DT  183 "H5''" 0.45 1.99 
101 1 J DT  183 "H1'"  J DT  184 "H5'"  0.42 2.01 
102 1 J DT  183 C6     J DT  183 "H5'"  0.40 2.56 
103 1 J DT  183 H6     J DT  183 "H5'"  0.51 1.76 
104 1 J DG  185 "H1'"  J DG  186 "H5'"  0.59 1.83 
105 1 J DC  190 "H2''" J DT  191 "H5'"  0.41 2.03 
106 1 J DG  192 "H2''" J DC  193 "H5''" 0.51 1.93 
107 1 J DT  194 "H2''" J DC  195 "H5''" 0.59 1.83 
108 1 J DT  194 "H2''" J DC  195 C6     0.47 2.49 
109 1 J DC  195 "H2''" J DC  196 C6     0.42 2.54 
110 1 J DA  197 "H2''" J DT  198 "H5'"  0.51 1.93 
111 1 J DA  207 "H1'"  J DT  208 "H5'"  0.43 1.99 
112 1 J DT  216 "H2''" J DG  217 C8     0.56 2.40 
113 1 J DT  226 "H2''" J DG  227 C8     0.53 2.44 
114 1 J DA  229 "H2''" J DC  230 "H5'"  0.62 1.82 
115 1 J DC  235 "H2''" J DT  236 H71    0.46 1.96 
116 1 J DC  235 "H2''" J DT  236 C7     0.42 2.50 
117 1 J DT  238 "H1'"  J DT  239 "H5'"  0.59 1.85 
118 1 J DA  241 "H2''" J DT  242 "H5'"  0.40 2.03 
119 1 J DG  244 "H2''" J DA  245 C8     0.41 2.55 
120 1 J DC  247 "H2''" J DA  248 C8     0.50 2.47 
121 1 J DC  254 "H2''" J DA  255 N7     0.57 2.19 
122 1 J DC  254 "H2''" J DA  255 C8     0.45 2.52 
123 1 J DA  259 OP2    J HOH 501 O      0.53 2.19 
124 1 J DA  259 "H2''" J DC  260 "H5'"  0.48 1.94 
125 1 J DC  262 "H1'"  J DT  263 "H5'"  0.65 1.79 
126 1 J DT  266 "H2''" J DG  267 N7     0.42 2.34 
127 1 J DG  271 "H2''" J DA  272 C8     0.57 2.39 
128 1 J DA  273 "H1'"  J DT  274 "H5'"  0.41 2.03 
129 1 J DG  277 "H5''" J DG  277 C8     0.62 2.34 
130 1 J DG  277 "H5''" J DG  277 H8     0.58 1.68 
131 1 J DA  279 "C2'"  J DG  280 "H5''" 0.42 2.47 
132 1 J DA  279 "H2''" J DG  280 "H5''" 0.68 1.75 
133 1 J DG  281 "H2''" J DT  282 "H5''" 0.67 1.76 
134 1 J DT  282 "C2'"  J DG  283 "H5''" 0.41 2.51 
135 1 J DG  283 "H2''" J DG  284 C8     0.53 2.44 
136 1 J DG  283 "H2''" J DG  284 H8     0.43 1.84 
137 1 J DA  285 "H1'"  J DT  286 "H5'"  0.57 1.86 
138 1 J DT  286 "H1'"  J DA  287 "H5''" 0.42 2.02 
139 1 J DT  288 "H1'"  J DT  289 "H5'"  0.50 1.93 
# 
loop_
_pdbx_validation_software.ordinal 
_pdbx_validation_software.name 
_pdbx_validation_software.version 
_pdbx_validation_software.classification 
_pdbx_validation_software.details 
1  dcc                 '2.23  (2018-02-06)' 
'structure factor analysis and validation' 
DCC_R,DCC_refinement_program,B_factor_type,DCC_Rfree 
2  validation-pipeline trunk30967 'mmcif data extractor'                     
;PDB-revision-date,PDB-resolution,protein-DNA-RNA-entities,PDB-Rfree,PDB-R,percentilebins,PDB-resolution-low,pdbid,PDB-revision-number,attemptedValidationSteps,XMLcreationDate,PDB-deposition-date
;
3  mogul               unknown 'geometric validation'                     
mogul-ignore 
4  eds                 trunk30967 'refinement and validation package'        
;rscc,owab,EDS_R,avgoccu,EDS_resolution_low,CCP4version,babinet_b,num-free-reflections,relative_RSRZ_percentile,rsrz,DataCompleteness,percent-RSRZ-outliers,bulk_solvent_b,RefmacVersion,bulk_solvent_k,percent-free-reflections,EDS_resolution,Fo_Fc_correlation,rsr,NatomsEDS,babinet_k,absolute_RSRZ_percentile
;
5  xtriage             1.13 'x-ray data assessment'                    
;xtriage_input_columns,numMillerIndices,DataAnisotropy,TransNCS,centric_outliers,TwinL,acentric_outliers,WilsonBestimate,TwinL2,IoverSigma,WilsonBaniso
;
6  molprobity          4.02b-467 'geometric validation'                     
;bond-outlier,relative_rama_percentile,phi,psi,RestypesNotcheckedForBondAngleGeometry,clash,angle-outlier,percent-rota-outliers,num_bonds_rmsz,absolute_sidechain_percentile,relative_sidechain_percentile,clashscore,bonds_rmsz,percent-rama-outliers,num-H-reduce,rota,num_angles_rmsz,angles_rmsz,absolute_rama_percentile,rama,flippable-sidechain
;
7  percentiles         
'20171227.v01 (using entries in the PDB archive December 27th 2017)' 
'percentile rank calculation'              
;numPDBids-absolute-percentile-percent-rota-outliers,high-resol-relative-percentile-percent-rota-outliers,absolute-percentile-percent-RSRZ-outliers,relative-percentile-percent-rama-outliers,absolute-percentile-percent-rama-outliers,absolute-percentile-clashscore,absolute-percentile-percent-rota-outliers,relative-percentile-clashscore,high-resol-relative-percentile-percent-rama-outliers,numPDBids-relative-percentile-percent-RSRZ-outliers,numPDBids-relative-percentile-DCC_Rfree,absolute-percentile-DCC_Rfree,relative-percentile-DCC_Rfree,relative-percentile-percent-RSRZ-outliers,low-resol-relative-percentile-percent-RSRZ-outliers,numPDBids-relative-percentile-percent-rama-outliers,numPDBids-relative-percentile-clashscore,high-resol-relative-percentile-clashscore,numPDBids-absolute-percentile-percent-RSRZ-outliers,low-resol-relative-percentile-clashscore,numPDBids-relative-percentile-percent-rota-outliers,low-resol-relative-percentile-percent-rama-outliers,low-resol-relative-percentile-percent-rota-outliers,numPDBids-absolute-percentile-clashscore,numPDBids-absolute-percentile-percent-rama-outliers,low-resol-relative-percentile-DCC_Rfree,high-resol-relative-percentile-percent-RSRZ-outliers,numPDBids-absolute-percentile-DCC_Rfree,relative-percentile-percent-rota-outliers,high-resol-relative-percentile-DCC_Rfree
;
8  PHENIX              'unknown (associated with DCC package)' refinement ? 
9  CCP4                '7.0 (Gargrove)' 'data scaling and phasing' ? 
10 Refmac              5.8.0158 refinement                                 ? 
#