USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 THR OG1 : rot 180:sc= -0.955 USER MOD Set 1.2: A 58 THR OG1 : rot -66:sc= -1.15 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot -90:sc= -1.38 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.288 X(o=-0.29,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 158:sc= -0.22 (180deg=-0.772) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 171:sc= 0 (180deg=-0.0286) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -9.017 -0.325 -0.437 1.00 0.00 N ATOM 74 CA HIS A 9 -8.337 -0.843 0.745 1.00 0.00 C ATOM 75 C HIS A 9 -7.106 -1.653 0.351 1.00 0.00 C ATOM 76 O HIS A 9 -7.196 -2.593 -0.439 1.00 0.00 O ATOM 77 CB HIS A 9 -9.290 -1.709 1.568 1.00 0.00 C ATOM 78 CG HIS A 9 -10.611 -1.057 1.839 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.792 -1.484 1.269 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.934 -0.003 2.625 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.784 -0.720 1.692 1.00 0.00 C ATOM 82 NE2 HIS A 9 -12.289 0.186 2.516 1.00 0.00 N ATOM 0 HA HIS A 9 -8.014 0.004 1.350 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.459 -2.649 1.042 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.815 -1.956 2.517 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.252 0.580 3.226 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.822 -0.819 1.412 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.827 0.909 2.994 1.00 0.00 H new ATOM 91 N CYS A 10 -5.958 -1.282 0.907 1.00 0.00 N ATOM 92 CA CYS A 10 -4.707 -1.974 0.613 1.00 0.00 C ATOM 93 C CYS A 10 -3.873 -2.151 1.878 1.00 0.00 C ATOM 94 O CYS A 10 -3.870 -1.289 2.757 1.00 0.00 O ATOM 95 CB CYS A 10 -3.908 -1.200 -0.436 1.00 0.00 C ATOM 96 SG CYS A 10 -3.111 0.294 0.197 1.00 0.00 S ATOM 0 H CYS A 10 -5.867 -0.507 1.563 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.949 -2.961 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.145 -1.857 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.574 -0.925 -1.254 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.918 1.305 0.067 1.00 0.00 H new ATOM 102 N VAL A 11 -3.168 -3.274 1.963 1.00 0.00 N ATOM 103 CA VAL A 11 -2.330 -3.565 3.120 1.00 0.00 C ATOM 104 C VAL A 11 -0.899 -3.874 2.698 1.00 0.00 C ATOM 105 O VAL A 11 -0.667 -4.507 1.668 1.00 0.00 O ATOM 106 CB VAL A 11 -2.884 -4.753 3.930 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.250 -4.416 4.507 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.955 -6.000 3.063 1.00 0.00 C ATOM 0 H VAL A 11 -3.160 -3.998 1.244 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.336 -2.674 3.747 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.206 -4.953 4.760 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.625 -5.267 5.076 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.164 -3.550 5.164 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.942 -4.189 3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.348 -6.830 3.650 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.611 -5.815 2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.957 -6.251 2.704 1.00 0.00 H new ATOM 118 N ALA A 12 0.060 -3.425 3.502 1.00 0.00 N ATOM 119 CA ALA A 12 1.470 -3.656 3.214 1.00 0.00 C ATOM 120 C ALA A 12 1.769 -5.147 3.100 1.00 0.00 C ATOM 121 O ALA A 12 1.321 -5.945 3.924 1.00 0.00 O ATOM 122 CB ALA A 12 2.339 -3.022 4.289 1.00 0.00 C ATOM 0 H ALA A 12 -0.115 -2.899 4.358 1.00 0.00 H new ATOM 0 HA ALA A 12 1.701 -3.191 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.389 -3.202 4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.154 -1.948 4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.097 -3.460 5.257 1.00 0.00 H new ATOM 128 N ILE A 13 2.529 -5.516 2.074 1.00 0.00 N ATOM 129 CA ILE A 13 2.888 -6.912 1.853 1.00 0.00 C ATOM 130 C ILE A 13 4.213 -7.251 2.527 1.00 0.00 C ATOM 131 O ILE A 13 4.326 -8.260 3.224 1.00 0.00 O ATOM 132 CB ILE A 13 2.991 -7.236 0.351 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.803 -6.636 -0.405 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.057 -8.740 0.137 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.925 -6.749 -1.908 1.00 0.00 C ATOM 0 H ILE A 13 2.908 -4.868 1.383 1.00 0.00 H new ATOM 0 HA ILE A 13 2.094 -7.516 2.292 1.00 0.00 H new ATOM 0 HB ILE A 13 3.907 -6.793 -0.039 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.889 -7.135 -0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.704 -5.585 -0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.130 -8.953 -0.930 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.932 -9.142 0.648 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.157 -9.205 0.539 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.049 -6.304 -2.379 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.821 -6.225 -2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.993 -7.800 -2.190 1.00 0.00 H new ATOM 147 N TYR A 14 5.213 -6.402 2.315 1.00 0.00 N ATOM 148 CA TYR A 14 6.531 -6.613 2.902 1.00 0.00 C ATOM 149 C TYR A 14 7.027 -5.347 3.595 1.00 0.00 C ATOM 150 O TYR A 14 6.784 -4.234 3.129 1.00 0.00 O ATOM 151 CB TYR A 14 7.529 -7.042 1.825 1.00 0.00 C ATOM 152 CG TYR A 14 6.971 -8.057 0.853 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.784 -9.380 1.231 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.632 -7.692 -0.444 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.275 -10.311 0.346 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.121 -8.616 -1.336 1.00 0.00 C ATOM 157 CZ TYR A 14 5.946 -9.924 -0.936 1.00 0.00 C ATOM 158 OH TYR A 14 5.438 -10.848 -1.820 1.00 0.00 O ATOM 0 H TYR A 14 5.136 -5.562 1.742 1.00 0.00 H new ATOM 0 HA TYR A 14 6.447 -7.405 3.647 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.854 -6.161 1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.413 -7.460 2.306 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.041 -9.687 2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.770 -6.669 -0.761 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.136 -11.336 0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.860 -8.315 -2.340 1.00 0.00 H new ATOM 0 HH TYR A 14 5.257 -10.413 -2.680 1.00 0.00 H new ATOM 168 N HIS A 15 7.724 -5.527 4.712 1.00 0.00 N ATOM 169 CA HIS A 15 8.256 -4.401 5.471 1.00 0.00 C ATOM 170 C HIS A 15 8.976 -3.418 4.552 1.00 0.00 C ATOM 171 O HIS A 15 10.013 -3.741 3.973 1.00 0.00 O ATOM 172 CB HIS A 15 9.213 -4.896 6.556 1.00 0.00 C ATOM 173 CG HIS A 15 9.491 -3.878 7.619 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.697 -3.793 8.282 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.711 -2.899 8.133 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.647 -2.805 9.158 1.00 0.00 C ATOM 177 NE2 HIS A 15 9.452 -2.246 9.087 1.00 0.00 N ATOM 0 H HIS A 15 7.934 -6.442 5.112 1.00 0.00 H new ATOM 0 HA HIS A 15 7.419 -3.885 5.942 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.793 -5.788 7.020 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.154 -5.191 6.092 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.695 -2.673 7.846 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.447 -2.505 9.819 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.132 -1.458 9.649 1.00 0.00 H new ATOM 186 N PHE A 16 8.418 -2.219 4.423 1.00 0.00 N ATOM 187 CA PHE A 16 9.006 -1.190 3.573 1.00 0.00 C ATOM 188 C PHE A 16 9.401 0.034 4.395 1.00 0.00 C ATOM 189 O PHE A 16 8.600 0.560 5.167 1.00 0.00 O ATOM 190 CB PHE A 16 8.023 -0.784 2.473 1.00 0.00 C ATOM 191 CG PHE A 16 8.512 0.352 1.621 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.376 1.663 2.047 1.00 0.00 C ATOM 193 CD2 PHE A 16 9.108 0.108 0.395 1.00 0.00 C ATOM 194 CE1 PHE A 16 8.824 2.710 1.264 1.00 0.00 C ATOM 195 CE2 PHE A 16 9.560 1.151 -0.392 1.00 0.00 C ATOM 196 CZ PHE A 16 9.418 2.453 0.044 1.00 0.00 C ATOM 0 H PHE A 16 7.560 -1.936 4.896 1.00 0.00 H new ATOM 0 HA PHE A 16 9.904 -1.603 3.114 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.826 -1.647 1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.074 -0.502 2.930 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.915 1.869 3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.221 -0.909 0.050 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.710 3.728 1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.023 0.947 -1.346 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.771 3.270 -0.568 1.00 0.00 H new ATOM 206 N GLU A 17 10.641 0.480 4.222 1.00 0.00 N ATOM 207 CA GLU A 17 11.143 1.640 4.948 1.00 0.00 C ATOM 208 C GLU A 17 11.375 2.816 4.003 1.00 0.00 C ATOM 209 O GLU A 17 12.318 2.815 3.214 1.00 0.00 O ATOM 210 CB GLU A 17 12.444 1.292 5.675 1.00 0.00 C ATOM 211 CG GLU A 17 12.992 2.429 6.520 1.00 0.00 C ATOM 212 CD GLU A 17 14.443 2.220 6.909 1.00 0.00 C ATOM 213 OE1 GLU A 17 14.735 1.213 7.588 1.00 0.00 O ATOM 214 OE2 GLU A 17 15.286 3.062 6.535 1.00 0.00 O ATOM 0 H GLU A 17 11.316 0.056 3.586 1.00 0.00 H new ATOM 0 HA GLU A 17 10.391 1.929 5.682 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.273 0.426 6.314 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.195 1.002 4.940 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.899 3.364 5.968 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.389 2.530 7.422 1.00 0.00 H new ATOM 286 N ILE A 24 6.908 7.124 2.621 1.00 0.00 N ATOM 287 CA ILE A 24 6.421 6.681 3.921 1.00 0.00 C ATOM 288 C ILE A 24 6.761 5.215 4.165 1.00 0.00 C ATOM 289 O ILE A 24 6.902 4.435 3.224 1.00 0.00 O ATOM 290 CB ILE A 24 4.898 6.871 4.046 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.396 6.290 5.369 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.185 6.219 2.870 1.00 0.00 C ATOM 293 CD1 ILE A 24 3.035 6.808 5.779 1.00 0.00 C ATOM 0 HA ILE A 24 6.918 7.296 4.671 1.00 0.00 H new ATOM 0 HB ILE A 24 4.678 7.938 4.033 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.353 5.204 5.286 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.116 6.521 6.154 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.109 6.362 2.972 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.525 6.675 1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.410 5.153 2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.743 6.353 6.726 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.078 7.891 5.894 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.303 6.553 5.013 1.00 0.00 H new ATOM 305 N SER A 25 6.890 4.847 5.436 1.00 0.00 N ATOM 306 CA SER A 25 7.216 3.474 5.805 1.00 0.00 C ATOM 307 C SER A 25 5.995 2.762 6.380 1.00 0.00 C ATOM 308 O SER A 25 5.198 3.360 7.103 1.00 0.00 O ATOM 309 CB SER A 25 8.358 3.455 6.822 1.00 0.00 C ATOM 310 OG SER A 25 7.906 3.851 8.105 1.00 0.00 O ATOM 0 H SER A 25 6.774 5.480 6.227 1.00 0.00 H new ATOM 0 HA SER A 25 7.532 2.947 4.905 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.784 2.453 6.876 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.154 4.122 6.492 1.00 0.00 H new ATOM 0 HG SER A 25 8.655 3.829 8.737 1.00 0.00 H new ATOM 316 N MET A 26 5.857 1.482 6.054 1.00 0.00 N ATOM 317 CA MET A 26 4.734 0.687 6.538 1.00 0.00 C ATOM 318 C MET A 26 5.222 -0.611 7.174 1.00 0.00 C ATOM 319 O MET A 26 6.403 -0.945 7.097 1.00 0.00 O ATOM 320 CB MET A 26 3.769 0.376 5.393 1.00 0.00 C ATOM 321 CG MET A 26 4.467 0.029 4.088 1.00 0.00 C ATOM 322 SD MET A 26 3.405 0.261 2.649 1.00 0.00 S ATOM 323 CE MET A 26 4.420 -0.459 1.360 1.00 0.00 C ATOM 0 H MET A 26 6.508 0.972 5.457 1.00 0.00 H new ATOM 0 HA MET A 26 4.210 1.269 7.296 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.128 -0.456 5.685 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.121 1.237 5.231 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.358 0.648 3.981 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.802 -1.008 4.124 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.789 -0.750 0.520 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.156 0.272 1.025 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.934 -1.338 1.750 1.00 0.00 H new ATOM 333 N ALA A 27 4.303 -1.338 7.803 1.00 0.00 N ATOM 334 CA ALA A 27 4.640 -2.600 8.451 1.00 0.00 C ATOM 335 C ALA A 27 3.987 -3.776 7.733 1.00 0.00 C ATOM 336 O ALA A 27 2.841 -3.688 7.294 1.00 0.00 O ATOM 337 CB ALA A 27 4.220 -2.571 9.913 1.00 0.00 C ATOM 0 H ALA A 27 3.320 -1.075 7.877 1.00 0.00 H new ATOM 0 HA ALA A 27 5.721 -2.731 8.398 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.478 -3.519 10.384 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.738 -1.759 10.424 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.143 -2.413 9.979 1.00 0.00 H new ATOM 343 N GLU A 28 4.724 -4.877 7.619 1.00 0.00 N ATOM 344 CA GLU A 28 4.215 -6.070 6.953 1.00 0.00 C ATOM 345 C GLU A 28 2.810 -6.409 7.442 1.00 0.00 C ATOM 346 O GLU A 28 2.606 -6.714 8.616 1.00 0.00 O ATOM 347 CB GLU A 28 5.151 -7.256 7.197 1.00 0.00 C ATOM 348 CG GLU A 28 5.021 -8.358 6.160 1.00 0.00 C ATOM 349 CD GLU A 28 5.933 -9.536 6.442 1.00 0.00 C ATOM 350 OE1 GLU A 28 5.825 -10.119 7.541 1.00 0.00 O ATOM 351 OE2 GLU A 28 6.754 -9.874 5.564 1.00 0.00 O ATOM 0 H GLU A 28 5.674 -4.967 7.979 1.00 0.00 H new ATOM 0 HA GLU A 28 4.169 -5.866 5.883 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.181 -6.899 7.208 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.947 -7.672 8.184 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.987 -8.703 6.130 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.251 -7.953 5.174 1.00 0.00 H new ATOM 358 N GLY A 29 1.842 -6.350 6.531 1.00 0.00 N ATOM 359 CA GLY A 29 0.468 -6.652 6.888 1.00 0.00 C ATOM 360 C GLY A 29 -0.205 -5.508 7.620 1.00 0.00 C ATOM 361 O GLY A 29 -1.099 -5.727 8.437 1.00 0.00 O ATOM 0 H GLY A 29 1.985 -6.099 5.553 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.096 -6.884 5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.446 -7.543 7.515 1.00 0.00 H new ATOM 365 N GLU A 30 0.226 -4.285 7.328 1.00 0.00 N ATOM 366 CA GLU A 30 -0.341 -3.103 7.966 1.00 0.00 C ATOM 367 C GLU A 30 -1.439 -2.491 7.102 1.00 0.00 C ATOM 368 O GLU A 30 -1.304 -2.397 5.882 1.00 0.00 O ATOM 369 CB GLU A 30 0.752 -2.066 8.231 1.00 0.00 C ATOM 370 CG GLU A 30 0.290 -0.900 9.089 1.00 0.00 C ATOM 371 CD GLU A 30 -0.165 -1.335 10.468 1.00 0.00 C ATOM 372 OE1 GLU A 30 0.587 -2.078 11.133 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.272 -0.933 10.883 1.00 0.00 O ATOM 0 H GLU A 30 0.966 -4.087 6.654 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.779 -3.410 8.916 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.594 -2.555 8.721 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.116 -1.683 7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.104 -0.182 9.189 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.529 -0.385 8.586 1.00 0.00 H new ATOM 380 N ASP A 31 -2.527 -2.078 7.743 1.00 0.00 N ATOM 381 CA ASP A 31 -3.650 -1.475 7.034 1.00 0.00 C ATOM 382 C ASP A 31 -3.310 -0.058 6.584 1.00 0.00 C ATOM 383 O ASP A 31 -2.676 0.703 7.317 1.00 0.00 O ATOM 384 CB ASP A 31 -4.893 -1.456 7.925 1.00 0.00 C ATOM 385 CG ASP A 31 -6.161 -1.174 7.144 1.00 0.00 C ATOM 386 OD1 ASP A 31 -6.296 -1.702 6.020 1.00 0.00 O ATOM 387 OD2 ASP A 31 -7.019 -0.425 7.657 1.00 0.00 O ATOM 0 H ASP A 31 -2.655 -2.150 8.752 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.856 -2.079 6.150 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.988 -2.416 8.432 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.770 -0.698 8.699 1.00 0.00 H new ATOM 392 N LEU A 32 -3.734 0.291 5.375 1.00 0.00 N ATOM 393 CA LEU A 32 -3.474 1.618 4.826 1.00 0.00 C ATOM 394 C LEU A 32 -4.677 2.126 4.038 1.00 0.00 C ATOM 395 O LEU A 32 -5.490 1.341 3.551 1.00 0.00 O ATOM 396 CB LEU A 32 -2.238 1.585 3.926 1.00 0.00 C ATOM 397 CG LEU A 32 -1.003 0.895 4.506 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.118 0.358 3.392 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.223 1.855 5.393 1.00 0.00 C ATOM 0 H LEU A 32 -4.259 -0.326 4.756 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.293 2.300 5.657 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.505 1.085 2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.971 2.611 3.672 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.334 0.054 5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.756 -0.130 3.824 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.679 -0.363 2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.204 1.181 2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.653 1.347 5.797 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.096 2.716 4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.858 2.191 6.213 1.00 0.00 H new ATOM 411 N SER A 33 -4.783 3.446 3.916 1.00 0.00 N ATOM 412 CA SER A 33 -5.887 4.060 3.188 1.00 0.00 C ATOM 413 C SER A 33 -5.433 4.537 1.812 1.00 0.00 C ATOM 414 O SER A 33 -4.613 5.449 1.698 1.00 0.00 O ATOM 415 CB SER A 33 -6.460 5.234 3.984 1.00 0.00 C ATOM 416 OG SER A 33 -7.183 4.780 5.115 1.00 0.00 O ATOM 0 H SER A 33 -4.118 4.110 4.312 1.00 0.00 H new ATOM 0 HA SER A 33 -6.664 3.307 3.054 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.650 5.889 4.305 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.114 5.826 3.344 1.00 0.00 H new ATOM 0 HG SER A 33 -7.537 5.550 5.607 1.00 0.00 H new ATOM 422 N LEU A 34 -5.971 3.914 0.770 1.00 0.00 N ATOM 423 CA LEU A 34 -5.623 4.274 -0.600 1.00 0.00 C ATOM 424 C LEU A 34 -6.039 5.709 -0.910 1.00 0.00 C ATOM 425 O LEU A 34 -7.200 6.078 -0.741 1.00 0.00 O ATOM 426 CB LEU A 34 -6.290 3.314 -1.586 1.00 0.00 C ATOM 427 CG LEU A 34 -5.539 3.067 -2.896 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.368 4.367 -3.666 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.187 2.425 -2.622 1.00 0.00 C ATOM 0 H LEU A 34 -6.650 3.157 0.847 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.541 4.199 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.435 2.356 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.280 3.701 -1.826 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.127 2.382 -3.507 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.832 4.172 -4.595 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.348 4.786 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.802 5.076 -3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.667 2.256 -3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.592 3.086 -1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.333 1.472 -2.113 1.00 0.00 H new ATOM 441 N MET A 35 -5.082 6.511 -1.365 1.00 0.00 N ATOM 442 CA MET A 35 -5.351 7.905 -1.701 1.00 0.00 C ATOM 443 C MET A 35 -5.044 8.179 -3.170 1.00 0.00 C ATOM 444 O MET A 35 -5.947 8.438 -3.964 1.00 0.00 O ATOM 445 CB MET A 35 -4.522 8.835 -0.813 1.00 0.00 C ATOM 446 CG MET A 35 -4.996 8.877 0.631 1.00 0.00 C ATOM 447 SD MET A 35 -6.283 10.110 0.905 1.00 0.00 S ATOM 448 CE MET A 35 -7.722 9.061 1.094 1.00 0.00 C ATOM 0 H MET A 35 -4.115 6.221 -1.509 1.00 0.00 H new ATOM 0 HA MET A 35 -6.410 8.097 -1.527 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.481 8.513 -0.836 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.554 9.843 -1.227 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.374 7.894 0.914 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.148 9.092 1.281 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.569 9.661 1.427 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.961 8.596 0.138 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.513 8.287 1.832 1.00 0.00 H new ATOM 458 N GLU A 36 -3.763 8.120 -3.523 1.00 0.00 N ATOM 459 CA GLU A 36 -3.339 8.363 -4.897 1.00 0.00 C ATOM 460 C GLU A 36 -3.097 7.048 -5.632 1.00 0.00 C ATOM 461 O GLU A 36 -2.197 6.286 -5.282 1.00 0.00 O ATOM 462 CB GLU A 36 -2.067 9.213 -4.918 1.00 0.00 C ATOM 463 CG GLU A 36 -1.763 9.820 -6.277 1.00 0.00 C ATOM 464 CD GLU A 36 -2.623 11.032 -6.581 1.00 0.00 C ATOM 465 OE1 GLU A 36 -2.228 12.151 -6.193 1.00 0.00 O ATOM 466 OE2 GLU A 36 -3.691 10.861 -7.205 1.00 0.00 O ATOM 0 H GLU A 36 -3.003 7.906 -2.878 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.137 8.903 -5.407 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.163 10.014 -4.185 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.223 8.597 -4.608 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.712 10.106 -6.316 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.917 9.067 -7.050 1.00 0.00 H new ATOM 473 N GLU A 37 -3.909 6.789 -6.653 1.00 0.00 N ATOM 474 CA GLU A 37 -3.784 5.566 -7.437 1.00 0.00 C ATOM 475 C GLU A 37 -2.527 5.600 -8.302 1.00 0.00 C ATOM 476 O GLU A 37 -1.956 6.663 -8.545 1.00 0.00 O ATOM 477 CB GLU A 37 -5.018 5.371 -8.320 1.00 0.00 C ATOM 478 CG GLU A 37 -6.108 4.538 -7.667 1.00 0.00 C ATOM 479 CD GLU A 37 -5.785 3.056 -7.661 1.00 0.00 C ATOM 480 OE1 GLU A 37 -4.959 2.627 -8.494 1.00 0.00 O ATOM 481 OE2 GLU A 37 -6.357 2.327 -6.825 1.00 0.00 O ATOM 0 H GLU A 37 -4.660 7.410 -6.956 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.705 4.728 -6.744 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.426 6.348 -8.581 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.716 4.893 -9.252 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -6.255 4.878 -6.642 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.048 4.699 -8.194 1.00 0.00 H new ATOM 488 N ASP A 38 -2.101 4.429 -8.762 1.00 0.00 N ATOM 489 CA ASP A 38 -0.912 4.323 -9.600 1.00 0.00 C ATOM 490 C ASP A 38 -1.293 4.033 -11.049 1.00 0.00 C ATOM 491 O ASP A 38 -1.933 3.024 -11.344 1.00 0.00 O ATOM 492 CB ASP A 38 0.013 3.226 -9.073 1.00 0.00 C ATOM 493 CG ASP A 38 -0.277 1.875 -9.697 1.00 0.00 C ATOM 494 OD1 ASP A 38 -1.203 1.186 -9.217 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.420 1.506 -10.664 1.00 0.00 O ATOM 0 H ASP A 38 -2.561 3.539 -8.569 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.387 5.277 -9.565 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.049 3.501 -9.273 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -0.094 3.154 -7.991 1.00 0.00 H new ATOM 500 N LYS A 39 -0.895 4.925 -11.950 1.00 0.00 N ATOM 501 CA LYS A 39 -1.193 4.766 -13.368 1.00 0.00 C ATOM 502 C LYS A 39 0.067 4.418 -14.154 1.00 0.00 C ATOM 503 O LYS A 39 0.813 5.302 -14.572 1.00 0.00 O ATOM 504 CB LYS A 39 -1.817 6.047 -13.926 1.00 0.00 C ATOM 505 CG LYS A 39 -3.315 6.145 -13.694 1.00 0.00 C ATOM 506 CD LYS A 39 -4.082 5.184 -14.587 1.00 0.00 C ATOM 507 CE LYS A 39 -5.570 5.198 -14.273 1.00 0.00 C ATOM 508 NZ LYS A 39 -6.378 4.630 -15.388 1.00 0.00 N ATOM 0 H LYS A 39 -0.365 5.766 -11.723 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.904 3.946 -13.474 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.330 6.908 -13.468 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.619 6.101 -14.997 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.537 5.928 -12.649 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.648 7.165 -13.885 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.927 5.454 -15.632 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.691 4.175 -14.457 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.754 4.627 -13.363 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.890 6.221 -14.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.386 4.657 -15.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.222 5.190 -16.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.091 3.645 -15.558 1.00 0.00 H new ATOM 522 N GLY A 40 0.299 3.124 -14.351 1.00 0.00 N ATOM 523 CA GLY A 40 1.469 2.683 -15.086 1.00 0.00 C ATOM 524 C GLY A 40 2.751 3.298 -14.560 1.00 0.00 C ATOM 525 O GLY A 40 3.658 3.612 -15.330 1.00 0.00 O ATOM 0 H GLY A 40 -0.303 2.373 -14.014 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.541 1.597 -15.030 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.351 2.941 -16.139 1.00 0.00 H new ATOM 529 N ASP A 41 2.825 3.472 -13.245 1.00 0.00 N ATOM 530 CA ASP A 41 4.004 4.054 -12.616 1.00 0.00 C ATOM 531 C ASP A 41 4.525 3.155 -11.500 1.00 0.00 C ATOM 532 O ASP A 41 5.731 3.065 -11.272 1.00 0.00 O ATOM 533 CB ASP A 41 3.680 5.442 -12.061 1.00 0.00 C ATOM 534 CG ASP A 41 3.603 6.497 -13.146 1.00 0.00 C ATOM 535 OD1 ASP A 41 3.256 6.144 -14.293 1.00 0.00 O ATOM 536 OD2 ASP A 41 3.892 7.675 -12.850 1.00 0.00 O ATOM 0 H ASP A 41 2.082 3.218 -12.594 1.00 0.00 H new ATOM 0 HA ASP A 41 4.781 4.147 -13.375 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.730 5.404 -11.528 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.442 5.727 -11.335 1.00 0.00 H new ATOM 541 N GLY A 42 3.606 2.491 -10.804 1.00 0.00 N ATOM 542 CA GLY A 42 3.992 1.608 -9.719 1.00 0.00 C ATOM 543 C GLY A 42 4.099 2.333 -8.392 1.00 0.00 C ATOM 544 O GLY A 42 4.603 1.780 -7.415 1.00 0.00 O ATOM 0 H GLY A 42 2.602 2.549 -10.973 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.262 0.803 -9.632 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.950 1.145 -9.955 1.00 0.00 H new ATOM 548 N TRP A 43 3.627 3.573 -8.358 1.00 0.00 N ATOM 549 CA TRP A 43 3.674 4.376 -7.141 1.00 0.00 C ATOM 550 C TRP A 43 2.268 4.713 -6.656 1.00 0.00 C ATOM 551 O TRP A 43 1.456 5.258 -7.405 1.00 0.00 O ATOM 552 CB TRP A 43 4.465 5.662 -7.384 1.00 0.00 C ATOM 553 CG TRP A 43 5.940 5.436 -7.520 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.690 5.575 -8.653 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.843 5.027 -6.487 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.005 5.278 -8.387 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.125 4.940 -7.065 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.695 4.729 -5.130 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.248 4.566 -6.331 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.810 4.358 -4.403 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.073 4.280 -5.005 1.00 0.00 C ATOM 0 H TRP A 43 3.207 4.045 -9.159 1.00 0.00 H new ATOM 0 HA TRP A 43 4.174 3.791 -6.369 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.094 6.143 -8.289 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.285 6.352 -6.560 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.306 5.875 -9.617 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.768 5.305 -9.064 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.726 4.788 -4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.222 4.504 -6.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.706 4.124 -3.354 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.926 3.988 -4.410 1.00 0.00 H new ATOM 572 N THR A 44 1.985 4.385 -5.399 1.00 0.00 N ATOM 573 CA THR A 44 0.677 4.652 -4.816 1.00 0.00 C ATOM 574 C THR A 44 0.810 5.305 -3.445 1.00 0.00 C ATOM 575 O THR A 44 1.615 4.876 -2.617 1.00 0.00 O ATOM 576 CB THR A 44 -0.151 3.361 -4.678 1.00 0.00 C ATOM 577 OG1 THR A 44 0.026 2.539 -5.838 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.627 3.681 -4.498 1.00 0.00 C ATOM 0 H THR A 44 2.645 3.934 -4.765 1.00 0.00 H new ATOM 0 HA THR A 44 0.163 5.334 -5.493 1.00 0.00 H new ATOM 0 HB THR A 44 0.198 2.824 -3.796 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.502 1.719 -5.742 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.191 2.753 -4.403 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.762 4.282 -3.599 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.987 4.237 -5.363 1.00 0.00 H new ATOM 586 N ARG A 45 0.015 6.344 -3.210 1.00 0.00 N ATOM 587 CA ARG A 45 0.045 7.057 -1.939 1.00 0.00 C ATOM 588 C ARG A 45 -1.036 6.534 -0.997 1.00 0.00 C ATOM 589 O ARG A 45 -2.211 6.467 -1.360 1.00 0.00 O ATOM 590 CB ARG A 45 -0.145 8.558 -2.166 1.00 0.00 C ATOM 591 CG ARG A 45 -0.003 9.389 -0.901 1.00 0.00 C ATOM 592 CD ARG A 45 0.418 10.816 -1.216 1.00 0.00 C ATOM 593 NE ARG A 45 1.870 10.957 -1.278 1.00 0.00 N ATOM 594 CZ ARG A 45 2.490 12.125 -1.409 1.00 0.00 C ATOM 595 NH1 ARG A 45 1.788 13.246 -1.492 1.00 0.00 N ATOM 596 NH2 ARG A 45 3.815 12.172 -1.458 1.00 0.00 N ATOM 0 H ARG A 45 -0.658 6.711 -3.883 1.00 0.00 H new ATOM 0 HA ARG A 45 1.018 6.887 -1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.585 8.901 -2.899 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.132 8.730 -2.594 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.951 9.399 -0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.733 8.928 -0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.017 11.120 -2.168 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.021 11.488 -0.455 1.00 0.00 H new ATOM 0 HE ARG A 45 2.439 10.113 -1.217 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.769 13.214 -1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.267 14.141 -1.592 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.359 11.311 -1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.290 13.069 -1.559 1.00 0.00 H new ATOM 610 N VAL A 46 -0.631 6.165 0.214 1.00 0.00 N ATOM 611 CA VAL A 46 -1.564 5.648 1.208 1.00 0.00 C ATOM 612 C VAL A 46 -1.380 6.348 2.550 1.00 0.00 C ATOM 613 O VAL A 46 -0.263 6.699 2.930 1.00 0.00 O ATOM 614 CB VAL A 46 -1.392 4.131 1.405 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.571 3.397 0.084 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.033 3.824 2.014 1.00 0.00 C ATOM 0 H VAL A 46 0.337 6.215 0.530 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.568 5.846 0.832 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.161 3.782 2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.446 2.326 0.243 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.569 3.591 -0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.826 3.747 -0.631 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.072 2.747 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.753 4.186 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.052 4.318 2.982 1.00 0.00 H new ATOM 626 N ARG A 47 -2.483 6.546 3.264 1.00 0.00 N ATOM 627 CA ARG A 47 -2.444 7.205 4.564 1.00 0.00 C ATOM 628 C ARG A 47 -2.388 6.178 5.692 1.00 0.00 C ATOM 629 O ARG A 47 -2.788 5.027 5.517 1.00 0.00 O ATOM 630 CB ARG A 47 -3.668 8.106 4.741 1.00 0.00 C ATOM 631 CG ARG A 47 -3.443 9.254 5.710 1.00 0.00 C ATOM 632 CD ARG A 47 -4.482 10.349 5.527 1.00 0.00 C ATOM 633 NE ARG A 47 -4.095 11.589 6.194 1.00 0.00 N ATOM 634 CZ ARG A 47 -3.162 12.413 5.731 1.00 0.00 C ATOM 635 NH1 ARG A 47 -2.524 12.130 4.603 1.00 0.00 N ATOM 636 NH2 ARG A 47 -2.865 13.523 6.395 1.00 0.00 N ATOM 0 H ARG A 47 -3.415 6.259 2.964 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.543 7.816 4.606 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.954 8.512 3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.505 7.503 5.093 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.482 8.881 6.733 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.446 9.668 5.560 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.624 10.539 4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.440 10.009 5.921 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.567 11.836 7.064 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.750 11.278 4.089 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.808 12.764 4.249 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.354 13.745 7.263 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.148 14.155 6.038 1.00 0.00 H new ATOM 650 N ARG A 48 -1.888 6.603 6.847 1.00 0.00 N ATOM 651 CA ARG A 48 -1.777 5.721 8.003 1.00 0.00 C ATOM 652 C ARG A 48 -2.993 5.863 8.914 1.00 0.00 C ATOM 653 O ARG A 48 -3.939 6.586 8.597 1.00 0.00 O ATOM 654 CB ARG A 48 -0.500 6.029 8.786 1.00 0.00 C ATOM 655 CG ARG A 48 0.731 5.317 8.249 1.00 0.00 C ATOM 656 CD ARG A 48 1.978 5.691 9.035 1.00 0.00 C ATOM 657 NE ARG A 48 2.081 4.946 10.286 1.00 0.00 N ATOM 658 CZ ARG A 48 2.441 3.669 10.353 1.00 0.00 C ATOM 659 NH1 ARG A 48 2.730 2.999 9.247 1.00 0.00 N ATOM 660 NH2 ARG A 48 2.512 3.060 11.530 1.00 0.00 N ATOM 0 H ARG A 48 -1.553 7.553 7.008 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.734 4.694 7.642 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.324 7.105 8.768 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.646 5.747 9.829 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.579 4.239 8.297 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.871 5.573 7.199 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.861 5.500 8.426 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.964 6.760 9.250 1.00 0.00 H new ATOM 0 HE ARG A 48 1.865 5.432 11.156 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.676 3.464 8.341 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.006 2.019 9.302 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.290 3.572 12.384 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.788 2.079 11.581 1.00 0.00 H new ATOM 725 N GLU A 53 1.176 9.818 5.175 1.00 0.00 N ATOM 726 CA GLU A 53 0.996 9.602 3.744 1.00 0.00 C ATOM 727 C GLU A 53 2.336 9.648 3.015 1.00 0.00 C ATOM 728 O GLU A 53 3.226 10.416 3.378 1.00 0.00 O ATOM 729 CB GLU A 53 0.049 10.654 3.162 1.00 0.00 C ATOM 730 CG GLU A 53 0.547 12.080 3.328 1.00 0.00 C ATOM 731 CD GLU A 53 -0.048 13.028 2.306 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.247 12.882 1.989 1.00 0.00 O ATOM 733 OE2 GLU A 53 0.685 13.916 1.822 1.00 0.00 O ATOM 0 HA GLU A 53 0.559 8.613 3.603 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.098 10.451 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.925 10.560 3.643 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.302 12.432 4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.633 12.094 3.242 1.00 0.00 H new ATOM 740 N GLY A 54 2.471 8.820 1.984 1.00 0.00 N ATOM 741 CA GLY A 54 3.704 8.781 1.220 1.00 0.00 C ATOM 742 C GLY A 54 3.596 7.902 -0.010 1.00 0.00 C ATOM 743 O GLY A 54 2.712 7.050 -0.098 1.00 0.00 O ATOM 0 H GLY A 54 1.748 8.175 1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.972 9.793 0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.510 8.414 1.855 1.00 0.00 H new ATOM 747 N TYR A 55 4.497 8.110 -0.964 1.00 0.00 N ATOM 748 CA TYR A 55 4.497 7.333 -2.198 1.00 0.00 C ATOM 749 C TYR A 55 5.169 5.979 -1.989 1.00 0.00 C ATOM 750 O TYR A 55 6.393 5.887 -1.905 1.00 0.00 O ATOM 751 CB TYR A 55 5.210 8.103 -3.311 1.00 0.00 C ATOM 752 CG TYR A 55 4.356 9.176 -3.948 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.274 8.842 -4.754 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.632 10.522 -3.746 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.492 9.819 -5.339 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.854 11.505 -4.326 1.00 0.00 C ATOM 757 CZ TYR A 55 2.785 11.149 -5.122 1.00 0.00 C ATOM 758 OH TYR A 55 2.009 12.125 -5.702 1.00 0.00 O ATOM 0 H TYR A 55 5.237 8.810 -0.906 1.00 0.00 H new ATOM 0 HA TYR A 55 3.461 7.163 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.111 8.562 -2.904 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.529 7.400 -4.080 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.041 7.802 -4.926 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.469 10.805 -3.125 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.655 9.543 -5.963 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.081 12.547 -4.157 1.00 0.00 H new ATOM 0 HH TYR A 55 2.350 13.008 -5.448 1.00 0.00 H new ATOM 768 N VAL A 56 4.357 4.929 -1.907 1.00 0.00 N ATOM 769 CA VAL A 56 4.872 3.579 -1.710 1.00 0.00 C ATOM 770 C VAL A 56 4.770 2.760 -2.992 1.00 0.00 C ATOM 771 O VAL A 56 3.903 2.987 -3.836 1.00 0.00 O ATOM 772 CB VAL A 56 4.114 2.849 -0.586 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.361 3.528 0.753 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.626 2.789 -0.897 1.00 0.00 C ATOM 0 H VAL A 56 3.341 4.987 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 56 5.920 3.677 -1.427 1.00 0.00 H new ATOM 0 HB VAL A 56 4.489 1.828 -0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.817 2.998 1.535 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.427 3.512 0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.015 4.561 0.707 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.107 2.270 -0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.232 3.801 -0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.471 2.253 -1.833 1.00 0.00 H new ATOM 784 N PRO A 57 5.676 1.783 -3.143 1.00 0.00 N ATOM 785 CA PRO A 57 5.709 0.909 -4.319 1.00 0.00 C ATOM 786 C PRO A 57 4.524 -0.050 -4.362 1.00 0.00 C ATOM 787 O PRO A 57 4.287 -0.803 -3.417 1.00 0.00 O ATOM 788 CB PRO A 57 7.018 0.134 -4.149 1.00 0.00 C ATOM 789 CG PRO A 57 7.278 0.146 -2.682 1.00 0.00 C ATOM 790 CD PRO A 57 6.739 1.456 -2.178 1.00 0.00 C ATOM 0 HA PRO A 57 5.651 1.475 -5.249 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.927 -0.884 -4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.832 0.606 -4.699 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.786 -0.694 -2.191 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.344 0.056 -2.474 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.348 1.366 -1.165 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.511 2.225 -2.155 1.00 0.00 H new ATOM 798 N THR A 58 3.782 -0.018 -5.465 1.00 0.00 N ATOM 799 CA THR A 58 2.621 -0.884 -5.630 1.00 0.00 C ATOM 800 C THR A 58 2.965 -2.333 -5.303 1.00 0.00 C ATOM 801 O THR A 58 2.165 -3.050 -4.702 1.00 0.00 O ATOM 802 CB THR A 58 2.066 -0.811 -7.065 1.00 0.00 C ATOM 803 OG1 THR A 58 2.112 0.539 -7.540 1.00 0.00 O ATOM 804 CG2 THR A 58 0.635 -1.325 -7.118 1.00 0.00 C ATOM 0 H THR A 58 3.965 0.598 -6.257 1.00 0.00 H new ATOM 0 HA THR A 58 1.860 -0.529 -4.935 1.00 0.00 H new ATOM 0 HB THR A 58 2.685 -1.441 -7.703 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.490 1.090 -7.021 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.264 -1.264 -8.141 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.608 -2.362 -6.784 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.006 -0.718 -6.467 1.00 0.00 H new ATOM 812 N SER A 59 4.160 -2.757 -5.702 1.00 0.00 N ATOM 813 CA SER A 59 4.608 -4.122 -5.453 1.00 0.00 C ATOM 814 C SER A 59 4.437 -4.491 -3.983 1.00 0.00 C ATOM 815 O SER A 59 4.259 -5.661 -3.641 1.00 0.00 O ATOM 816 CB SER A 59 6.073 -4.283 -5.864 1.00 0.00 C ATOM 817 OG SER A 59 6.192 -4.480 -7.262 1.00 0.00 O ATOM 0 H SER A 59 4.835 -2.175 -6.199 1.00 0.00 H new ATOM 0 HA SER A 59 3.994 -4.794 -6.052 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.636 -3.397 -5.569 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.511 -5.130 -5.336 1.00 0.00 H new ATOM 0 HG SER A 59 7.138 -4.578 -7.499 1.00 0.00 H new ATOM 823 N TYR A 60 4.492 -3.486 -3.117 1.00 0.00 N ATOM 824 CA TYR A 60 4.345 -3.703 -1.683 1.00 0.00 C ATOM 825 C TYR A 60 2.928 -3.375 -1.224 1.00 0.00 C ATOM 826 O TYR A 60 2.706 -3.001 -0.071 1.00 0.00 O ATOM 827 CB TYR A 60 5.353 -2.850 -0.911 1.00 0.00 C ATOM 828 CG TYR A 60 6.784 -3.314 -1.068 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.391 -3.349 -2.317 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.529 -3.718 0.034 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.697 -3.772 -2.465 1.00 0.00 C ATOM 832 CE2 TYR A 60 8.837 -4.141 -0.105 1.00 0.00 C ATOM 833 CZ TYR A 60 9.416 -4.167 -1.357 1.00 0.00 C ATOM 834 OH TYR A 60 10.718 -4.589 -1.499 1.00 0.00 O ATOM 0 H TYR A 60 4.637 -2.512 -3.383 1.00 0.00 H new ATOM 0 HA TYR A 60 4.538 -4.756 -1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.276 -1.816 -1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.090 -2.860 0.147 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.832 -3.040 -3.188 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.078 -3.701 1.015 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.153 -3.793 -3.444 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.403 -4.450 0.762 1.00 0.00 H new ATOM 0 HH TYR A 60 11.081 -4.831 -0.621 1.00 0.00 H new ATOM 844 N LEU A 61 1.971 -3.517 -2.134 1.00 0.00 N ATOM 845 CA LEU A 61 0.573 -3.237 -1.824 1.00 0.00 C ATOM 846 C LEU A 61 -0.333 -4.349 -2.343 1.00 0.00 C ATOM 847 O LEU A 61 -0.439 -4.564 -3.551 1.00 0.00 O ATOM 848 CB LEU A 61 0.154 -1.897 -2.432 1.00 0.00 C ATOM 849 CG LEU A 61 0.888 -0.663 -1.906 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.395 0.592 -2.609 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.710 -0.538 -0.400 1.00 0.00 C ATOM 0 H LEU A 61 2.137 -3.824 -3.092 1.00 0.00 H new ATOM 0 HA LEU A 61 0.470 -3.186 -0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.299 -1.949 -3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.914 -1.761 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 61 1.951 -0.779 -2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.929 1.460 -2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.576 0.504 -3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.673 0.714 -2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.239 0.346 -0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.350 -0.445 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.114 -1.425 0.089 1.00 0.00 H new ATOM 863 N ARG A 62 -0.986 -5.051 -1.423 1.00 0.00 N ATOM 864 CA ARG A 62 -1.884 -6.140 -1.788 1.00 0.00 C ATOM 865 C ARG A 62 -3.337 -5.763 -1.510 1.00 0.00 C ATOM 866 O ARG A 62 -3.795 -5.813 -0.369 1.00 0.00 O ATOM 867 CB ARG A 62 -1.520 -7.410 -1.017 1.00 0.00 C ATOM 868 CG ARG A 62 -2.533 -8.532 -1.178 1.00 0.00 C ATOM 869 CD ARG A 62 -2.067 -9.806 -0.490 1.00 0.00 C ATOM 870 NE ARG A 62 -2.921 -10.946 -0.813 1.00 0.00 N ATOM 871 CZ ARG A 62 -2.759 -12.156 -0.291 1.00 0.00 C ATOM 872 NH1 ARG A 62 -1.780 -12.383 0.574 1.00 0.00 N ATOM 873 NH2 ARG A 62 -3.577 -13.143 -0.634 1.00 0.00 N ATOM 0 H ARG A 62 -0.910 -4.885 -0.419 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.772 -6.327 -2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.545 -7.762 -1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.424 -7.167 0.041 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.491 -8.221 -0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.695 -8.728 -2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.042 -10.025 -0.788 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.059 -9.653 0.589 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.683 -10.805 -1.476 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.149 -11.627 0.840 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -1.658 -13.314 0.973 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.331 -12.972 -1.299 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.452 -14.072 -0.232 1.00 0.00 H new ATOM 887 N VAL A 63 -4.056 -5.385 -2.562 1.00 0.00 N ATOM 888 CA VAL A 63 -5.457 -5.000 -2.433 1.00 0.00 C ATOM 889 C VAL A 63 -6.214 -5.975 -1.538 1.00 0.00 C ATOM 890 O VAL A 63 -6.248 -7.178 -1.800 1.00 0.00 O ATOM 891 CB VAL A 63 -6.150 -4.935 -3.806 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.627 -4.607 -3.644 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.464 -3.915 -4.702 1.00 0.00 C ATOM 0 H VAL A 63 -3.692 -5.337 -3.513 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.473 -4.009 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.069 -5.913 -4.280 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.100 -4.565 -4.625 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.107 -5.379 -3.042 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.733 -3.642 -3.149 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.967 -3.883 -5.668 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.511 -2.931 -4.235 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.422 -4.199 -4.845 1.00 0.00 H new