USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -150:sc= -0.107 USER MOD Single : A 13 SER OG : rot -87:sc= 1.12 USER MOD Single : A 14 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.65) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.248 K(o=-0.25,f=-1.2!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.028 K(o=-0.028,f=-0.88) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -53:sc= 0.386 USER MOD Single : A 42 CYS SG : rot 21:sc= -26.5! USER MOD Single : A 43 ASN : amide:sc= -0.169 X(o=-0.17,f=-0.016) USER MOD Single : A 49 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.118) USER MOD Single : A 50 GLN : amide:sc= -1.89 K(o=-1.9,f=-3.8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.11 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.584 6.157 8.714 1.00 0.00 N ATOM 89 CA PRO A 7 6.399 6.475 9.516 1.00 0.00 C ATOM 90 C PRO A 7 6.174 7.977 9.648 1.00 0.00 C ATOM 91 O PRO A 7 6.984 8.685 10.248 1.00 0.00 O ATOM 92 CB PRO A 7 6.719 5.860 10.881 1.00 0.00 C ATOM 93 CG PRO A 7 8.207 5.824 10.940 1.00 0.00 C ATOM 94 CD PRO A 7 8.672 5.591 9.529 1.00 0.00 C ATOM 0 HA PRO A 7 5.485 6.090 9.063 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.305 6.459 11.692 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.295 4.860 10.974 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.605 6.760 11.332 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.552 5.029 11.601 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.622 6.088 9.332 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.818 4.530 9.324 1.00 0.00 H new ATOM 102 N ILE A 8 5.071 8.458 9.085 1.00 0.00 N ATOM 103 CA ILE A 8 4.740 9.876 9.142 1.00 0.00 C ATOM 104 C ILE A 8 3.435 10.106 9.897 1.00 0.00 C ATOM 105 O ILE A 8 2.402 9.525 9.565 1.00 0.00 O ATOM 106 CB ILE A 8 4.617 10.482 7.731 1.00 0.00 C ATOM 107 CG1 ILE A 8 5.800 10.050 6.862 1.00 0.00 C ATOM 108 CG2 ILE A 8 4.539 12.000 7.812 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.134 10.560 7.359 1.00 0.00 C ATOM 0 H ILE A 8 4.391 7.886 8.584 1.00 0.00 H new ATOM 0 HA ILE A 8 5.555 10.370 9.671 1.00 0.00 H new ATOM 0 HB ILE A 8 3.699 10.114 7.272 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.830 8.961 6.819 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.641 10.405 5.844 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.452 12.414 6.807 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.668 12.289 8.400 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.441 12.386 8.287 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.926 10.215 6.694 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.124 11.650 7.376 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.315 10.183 8.366 1.00 0.00 H new ATOM 121 N CYS A 9 3.490 10.960 10.914 1.00 0.00 N ATOM 122 CA CYS A 9 2.313 11.269 11.717 1.00 0.00 C ATOM 123 C CYS A 9 2.080 12.776 11.782 1.00 0.00 C ATOM 124 O CYS A 9 2.990 13.568 11.538 1.00 0.00 O ATOM 125 CB CYS A 9 2.471 10.705 13.130 1.00 0.00 C ATOM 126 SG CYS A 9 2.037 8.942 13.280 1.00 0.00 S ATOM 0 H CYS A 9 4.337 11.450 11.201 1.00 0.00 H new ATOM 0 HA CYS A 9 1.448 10.805 11.243 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.503 10.843 13.451 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.846 11.281 13.812 1.00 0.00 H new ATOM 131 N LYS A 10 0.853 13.165 12.113 1.00 0.00 N ATOM 132 CA LYS A 10 0.499 14.576 12.212 1.00 0.00 C ATOM 133 C LYS A 10 0.030 14.922 13.622 1.00 0.00 C ATOM 134 O LYS A 10 -0.647 14.126 14.274 1.00 0.00 O ATOM 135 CB LYS A 10 -0.597 14.920 11.201 1.00 0.00 C ATOM 136 CG LYS A 10 -1.967 14.387 11.583 1.00 0.00 C ATOM 137 CD LYS A 10 -2.768 13.977 10.359 1.00 0.00 C ATOM 138 CE LYS A 10 -4.196 13.605 10.726 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.638 12.359 10.041 1.00 0.00 N ATOM 0 H LYS A 10 0.087 12.523 12.317 1.00 0.00 H new ATOM 0 HA LYS A 10 1.389 15.164 11.989 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.655 16.003 11.095 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.319 14.519 10.226 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.853 13.531 12.247 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.513 15.150 12.137 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.778 14.795 9.639 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.284 13.130 9.873 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.271 13.472 11.805 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.865 14.423 10.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.616 12.139 10.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.591 12.494 9.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.016 11.572 10.316 1.00 0.00 H new ATOM 153 N SER A 11 0.394 16.113 14.086 1.00 0.00 N ATOM 154 CA SER A 11 0.013 16.562 15.420 1.00 0.00 C ATOM 155 C SER A 11 -0.152 18.078 15.456 1.00 0.00 C ATOM 156 O SER A 11 0.564 18.808 14.769 1.00 0.00 O ATOM 157 CB SER A 11 1.061 16.127 16.447 1.00 0.00 C ATOM 158 OG SER A 11 2.195 15.563 15.811 1.00 0.00 O ATOM 0 H SER A 11 0.952 16.784 13.558 1.00 0.00 H new ATOM 0 HA SER A 11 -0.943 16.103 15.671 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.365 16.985 17.046 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.624 15.399 17.131 1.00 0.00 H new ATOM 0 HG SER A 11 2.603 14.895 16.401 1.00 0.00 H new ATOM 164 N ARG A 12 -1.099 18.545 16.262 1.00 0.00 N ATOM 165 CA ARG A 12 -1.360 19.974 16.388 1.00 0.00 C ATOM 166 C ARG A 12 -0.587 20.567 17.562 1.00 0.00 C ATOM 167 O ARG A 12 -0.756 20.145 18.706 1.00 0.00 O ATOM 168 CB ARG A 12 -2.858 20.227 16.570 1.00 0.00 C ATOM 169 CG ARG A 12 -3.457 19.501 17.763 1.00 0.00 C ATOM 170 CD ARG A 12 -4.653 18.654 17.356 1.00 0.00 C ATOM 171 NE ARG A 12 -5.507 18.329 18.495 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.596 17.574 18.406 1.00 0.00 C ATOM 173 NH1 ARG A 12 -6.963 17.069 17.236 1.00 0.00 N ATOM 174 NH2 ARG A 12 -7.321 17.323 19.488 1.00 0.00 N ATOM 0 H ARG A 12 -1.699 17.955 16.838 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.025 20.461 15.472 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.026 21.298 16.685 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.383 19.918 15.666 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.699 18.866 18.222 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.763 20.227 18.516 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.237 19.188 16.606 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.303 17.732 16.891 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.253 18.702 19.410 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.408 17.260 16.402 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.800 16.489 17.171 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.042 17.710 20.390 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.157 16.743 19.418 1.00 0.00 H new ATOM 188 N SER A 13 0.262 21.547 17.271 1.00 0.00 N ATOM 189 CA SER A 13 1.065 22.195 18.302 1.00 0.00 C ATOM 190 C SER A 13 0.215 23.153 19.130 1.00 0.00 C ATOM 191 O SER A 13 -1.013 23.157 19.029 1.00 0.00 O ATOM 192 CB SER A 13 2.234 22.951 17.667 1.00 0.00 C ATOM 193 OG SER A 13 1.899 24.308 17.438 1.00 0.00 O ATOM 0 H SER A 13 0.412 21.910 16.330 1.00 0.00 H new ATOM 0 HA SER A 13 1.457 21.422 18.962 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.106 22.893 18.319 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.509 22.477 16.725 1.00 0.00 H new ATOM 0 HG SER A 13 1.469 24.395 16.562 1.00 0.00 H new ATOM 199 N HIS A 14 0.876 23.964 19.950 1.00 0.00 N ATOM 200 CA HIS A 14 0.182 24.927 20.796 1.00 0.00 C ATOM 201 C HIS A 14 0.453 26.355 20.330 1.00 0.00 C ATOM 202 O HIS A 14 -0.413 27.000 19.741 1.00 0.00 O ATOM 203 CB HIS A 14 0.616 24.764 22.253 1.00 0.00 C ATOM 204 CG HIS A 14 0.062 25.815 23.165 1.00 0.00 C ATOM 205 ND1 HIS A 14 -1.129 26.468 22.926 1.00 0.00 N ATOM 206 CD2 HIS A 14 0.543 26.325 24.323 1.00 0.00 C ATOM 207 CE1 HIS A 14 -1.355 27.335 23.896 1.00 0.00 C ATOM 208 NE2 HIS A 14 -0.356 27.268 24.757 1.00 0.00 N ATOM 0 H HIS A 14 1.891 23.973 20.046 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.888 24.735 20.719 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.302 23.783 22.609 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.705 24.788 22.304 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.463 26.043 24.814 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.212 27.988 23.972 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.267 27.826 25.606 1.00 0.00 H new ATOM 216 N GLU A 15 1.661 26.840 20.598 1.00 0.00 N ATOM 217 CA GLU A 15 2.045 28.192 20.207 1.00 0.00 C ATOM 218 C GLU A 15 1.749 28.435 18.729 1.00 0.00 C ATOM 219 O GLU A 15 1.158 29.451 18.362 1.00 0.00 O ATOM 220 CB GLU A 15 3.531 28.425 20.486 1.00 0.00 C ATOM 221 CG GLU A 15 4.435 27.347 19.912 1.00 0.00 C ATOM 222 CD GLU A 15 5.864 27.461 20.405 1.00 0.00 C ATOM 223 OE1 GLU A 15 6.168 26.898 21.478 1.00 0.00 O ATOM 224 OE2 GLU A 15 6.679 28.112 19.718 1.00 0.00 O ATOM 0 H GLU A 15 2.390 26.318 21.084 1.00 0.00 H new ATOM 0 HA GLU A 15 1.458 28.895 20.798 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.823 29.390 20.072 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.685 28.481 21.564 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.040 26.367 20.179 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.424 27.410 18.824 1.00 0.00 H new ATOM 231 N TYR A 16 2.165 27.496 17.887 1.00 0.00 N ATOM 232 CA TYR A 16 1.948 27.609 16.450 1.00 0.00 C ATOM 233 C TYR A 16 0.718 26.814 16.020 1.00 0.00 C ATOM 234 O TYR A 16 0.830 25.691 15.528 1.00 0.00 O ATOM 235 CB TYR A 16 3.179 27.116 15.687 1.00 0.00 C ATOM 236 CG TYR A 16 3.991 28.230 15.065 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.873 28.983 15.830 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.877 28.529 13.713 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.617 30.002 15.267 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.617 29.545 13.141 1.00 0.00 C ATOM 241 CZ TYR A 16 5.486 30.279 13.922 1.00 0.00 C ATOM 242 OH TYR A 16 6.225 31.292 13.356 1.00 0.00 O ATOM 0 H TYR A 16 2.654 26.648 18.175 1.00 0.00 H new ATOM 0 HA TYR A 16 1.779 28.660 16.216 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.815 26.550 16.367 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.860 26.429 14.903 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.979 28.768 16.883 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.198 27.957 13.099 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.297 30.578 15.876 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.516 29.764 12.088 1.00 0.00 H new ATOM 0 HH TYR A 16 6.015 31.355 12.401 1.00 0.00 H new ATOM 252 N LYS A 17 -0.456 27.406 16.209 1.00 0.00 N ATOM 253 CA LYS A 17 -1.709 26.757 15.841 1.00 0.00 C ATOM 254 C LYS A 17 -2.360 27.463 14.656 1.00 0.00 C ATOM 255 O LYS A 17 -3.579 27.621 14.609 1.00 0.00 O ATOM 256 CB LYS A 17 -2.670 26.744 17.032 1.00 0.00 C ATOM 257 CG LYS A 17 -3.246 25.371 17.333 1.00 0.00 C ATOM 258 CD LYS A 17 -4.042 24.830 16.158 1.00 0.00 C ATOM 259 CE LYS A 17 -5.534 24.818 16.453 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.221 26.013 15.890 1.00 0.00 N ATOM 0 H LYS A 17 -0.566 28.335 16.615 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.486 25.730 15.551 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.146 27.111 17.915 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.488 27.437 16.836 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.437 24.681 17.574 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.888 25.430 18.212 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.850 25.440 15.275 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.708 23.819 15.926 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.979 23.914 16.037 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.691 24.784 17.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.236 25.967 16.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.814 26.875 16.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.094 26.033 14.858 1.00 0.00 H new ATOM 315 N ILE A 21 -0.032 30.645 6.944 1.00 0.00 N ATOM 316 CA ILE A 21 -0.328 30.714 5.518 1.00 0.00 C ATOM 317 C ILE A 21 0.869 30.271 4.685 1.00 0.00 C ATOM 318 O ILE A 21 0.849 30.356 3.458 1.00 0.00 O ATOM 319 CB ILE A 21 -0.734 32.139 5.096 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.696 32.743 6.121 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.367 32.121 3.713 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.943 31.915 6.341 1.00 0.00 C ATOM 0 HA ILE A 21 -1.163 30.038 5.336 1.00 0.00 H new ATOM 0 HB ILE A 21 0.161 32.760 5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.175 32.860 7.071 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.986 33.741 5.791 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.649 33.135 3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.652 31.727 2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.255 31.488 3.727 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.578 32.403 7.080 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.487 31.819 5.401 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.663 30.925 6.701 1.00 0.00 H new ATOM 334 N GLN A 22 1.911 29.797 5.361 1.00 0.00 N ATOM 335 CA GLN A 22 3.117 29.339 4.683 1.00 0.00 C ATOM 336 C GLN A 22 3.596 28.011 5.261 1.00 0.00 C ATOM 337 O GLN A 22 4.003 27.938 6.420 1.00 0.00 O ATOM 338 CB GLN A 22 4.223 30.388 4.800 1.00 0.00 C ATOM 339 CG GLN A 22 3.911 31.685 4.072 1.00 0.00 C ATOM 340 CD GLN A 22 3.913 32.888 4.994 1.00 0.00 C ATOM 341 OE1 GLN A 22 4.621 32.912 6.002 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.118 33.896 4.655 1.00 0.00 N ATOM 0 H GLN A 22 1.944 29.720 6.378 1.00 0.00 H new ATOM 0 HA GLN A 22 2.877 29.190 3.630 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.396 30.605 5.854 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.150 29.973 4.404 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.644 31.838 3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.936 31.602 3.592 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.548 33.835 3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.077 34.732 5.238 1.00 0.00 H new ATOM 351 N ASP A 23 3.545 26.964 4.445 1.00 0.00 N ATOM 352 CA ASP A 23 3.974 25.638 4.875 1.00 0.00 C ATOM 353 C ASP A 23 5.433 25.657 5.318 1.00 0.00 C ATOM 354 O ASP A 23 5.801 25.018 6.304 1.00 0.00 O ATOM 355 CB ASP A 23 3.784 24.625 3.745 1.00 0.00 C ATOM 356 CG ASP A 23 2.475 24.821 3.006 1.00 0.00 C ATOM 357 OD1 ASP A 23 1.470 25.169 3.661 1.00 0.00 O ATOM 358 OD2 ASP A 23 2.455 24.627 1.773 1.00 0.00 O ATOM 0 H ASP A 23 3.211 27.008 3.482 1.00 0.00 H new ATOM 0 HA ASP A 23 3.359 25.342 5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.612 24.711 3.041 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.818 23.616 4.156 1.00 0.00 H new ATOM 363 N MET A 24 6.261 26.393 4.583 1.00 0.00 N ATOM 364 CA MET A 24 7.680 26.494 4.901 1.00 0.00 C ATOM 365 C MET A 24 7.883 26.998 6.326 1.00 0.00 C ATOM 366 O MET A 24 8.655 26.422 7.094 1.00 0.00 O ATOM 367 CB MET A 24 8.380 27.429 3.913 1.00 0.00 C ATOM 368 CG MET A 24 8.782 26.749 2.614 1.00 0.00 C ATOM 369 SD MET A 24 10.390 27.298 2.011 1.00 0.00 S ATOM 370 CE MET A 24 11.112 25.739 1.503 1.00 0.00 C ATOM 0 H MET A 24 5.973 26.928 3.764 1.00 0.00 H new ATOM 0 HA MET A 24 8.117 25.499 4.821 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.719 28.266 3.686 1.00 0.00 H new ATOM 0 HB3 MET A 24 9.269 27.845 4.386 1.00 0.00 H new ATOM 0 HG2 MET A 24 8.804 25.670 2.765 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.026 26.949 1.855 1.00 0.00 H new ATOM 0 HE1 MET A 24 12.112 25.913 1.106 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.174 25.070 2.361 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.490 25.284 0.732 1.00 0.00 H new ATOM 380 N ASP A 25 7.187 28.074 6.674 1.00 0.00 N ATOM 381 CA ASP A 25 7.291 28.655 8.007 1.00 0.00 C ATOM 382 C ASP A 25 6.775 27.683 9.064 1.00 0.00 C ATOM 383 O ASP A 25 7.445 27.425 10.065 1.00 0.00 O ATOM 384 CB ASP A 25 6.508 29.967 8.078 1.00 0.00 C ATOM 385 CG ASP A 25 7.320 31.152 7.593 1.00 0.00 C ATOM 386 OD1 ASP A 25 8.452 30.938 7.110 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.824 32.293 7.697 1.00 0.00 O ATOM 0 H ASP A 25 6.544 28.562 6.051 1.00 0.00 H new ATOM 0 HA ASP A 25 8.343 28.858 8.207 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.603 29.880 7.477 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.192 30.143 9.106 1.00 0.00 H new ATOM 392 N CYS A 26 5.580 27.148 8.836 1.00 0.00 N ATOM 393 CA CYS A 26 4.973 26.207 9.769 1.00 0.00 C ATOM 394 C CYS A 26 5.899 25.021 10.025 1.00 0.00 C ATOM 395 O CYS A 26 6.015 24.544 11.153 1.00 0.00 O ATOM 396 CB CYS A 26 3.631 25.712 9.225 1.00 0.00 C ATOM 397 SG CYS A 26 2.184 26.571 9.922 1.00 0.00 S ATOM 0 H CYS A 26 5.013 27.350 8.013 1.00 0.00 H new ATOM 0 HA CYS A 26 4.806 26.726 10.713 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.624 25.831 8.142 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.540 24.645 9.429 1.00 0.00 H new ATOM 402 N ASN A 27 6.555 24.551 8.969 1.00 0.00 N ATOM 403 CA ASN A 27 7.471 23.422 9.079 1.00 0.00 C ATOM 404 C ASN A 27 8.572 23.711 10.095 1.00 0.00 C ATOM 405 O ASN A 27 8.832 22.907 10.990 1.00 0.00 O ATOM 406 CB ASN A 27 8.090 23.105 7.716 1.00 0.00 C ATOM 407 CG ASN A 27 8.745 21.738 7.682 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.092 20.730 7.413 1.00 0.00 O ATOM 409 ND2 ASN A 27 10.044 21.698 7.955 1.00 0.00 N ATOM 0 H ASN A 27 6.469 24.934 8.028 1.00 0.00 H new ATOM 0 HA ASN A 27 6.902 22.558 9.422 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.317 23.154 6.949 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.831 23.866 7.471 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.540 20.807 7.947 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.546 22.559 8.173 1.00 0.00 H new ATOM 416 N ALA A 28 9.216 24.864 9.949 1.00 0.00 N ATOM 417 CA ALA A 28 10.287 25.261 10.855 1.00 0.00 C ATOM 418 C ALA A 28 9.762 25.457 12.273 1.00 0.00 C ATOM 419 O ALA A 28 10.468 25.200 13.248 1.00 0.00 O ATOM 420 CB ALA A 28 10.955 26.534 10.357 1.00 0.00 C ATOM 0 H ALA A 28 9.015 25.540 9.212 1.00 0.00 H new ATOM 0 HA ALA A 28 11.026 24.460 10.877 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.753 26.819 11.043 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.374 26.361 9.366 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.218 27.335 10.305 1.00 0.00 H new ATOM 426 N ALA A 29 8.519 25.915 12.381 1.00 0.00 N ATOM 427 CA ALA A 29 7.900 26.144 13.681 1.00 0.00 C ATOM 428 C ALA A 29 7.855 24.859 14.502 1.00 0.00 C ATOM 429 O ALA A 29 8.152 24.864 15.697 1.00 0.00 O ATOM 430 CB ALA A 29 6.498 26.709 13.505 1.00 0.00 C ATOM 0 H ALA A 29 7.921 26.135 11.584 1.00 0.00 H new ATOM 0 HA ALA A 29 8.507 26.869 14.223 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.047 26.875 14.483 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.552 27.654 12.965 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.889 26.003 12.940 1.00 0.00 H new ATOM 436 N CYS A 30 7.481 23.761 13.854 1.00 0.00 N ATOM 437 CA CYS A 30 7.396 22.469 14.523 1.00 0.00 C ATOM 438 C CYS A 30 8.785 21.956 14.893 1.00 0.00 C ATOM 439 O CYS A 30 9.077 21.711 16.064 1.00 0.00 O ATOM 440 CB CYS A 30 6.686 21.452 13.627 1.00 0.00 C ATOM 441 SG CYS A 30 5.203 22.104 12.794 1.00 0.00 S ATOM 0 H CYS A 30 7.232 23.741 12.865 1.00 0.00 H new ATOM 0 HA CYS A 30 6.820 22.600 15.439 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.387 21.097 12.872 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.402 20.589 14.229 1.00 0.00 H new ATOM 446 N VAL A 31 9.638 21.795 13.886 1.00 0.00 N ATOM 447 CA VAL A 31 10.996 21.312 14.104 1.00 0.00 C ATOM 448 C VAL A 31 11.729 22.176 15.124 1.00 0.00 C ATOM 449 O VAL A 31 12.693 21.734 15.750 1.00 0.00 O ATOM 450 CB VAL A 31 11.802 21.291 12.792 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.576 19.984 12.047 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.431 22.482 11.921 1.00 0.00 C ATOM 0 H VAL A 31 9.412 21.992 12.911 1.00 0.00 H new ATOM 0 HA VAL A 31 10.912 20.295 14.486 1.00 0.00 H new ATOM 0 HB VAL A 31 12.862 21.364 13.035 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.154 19.988 11.123 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.895 19.149 12.671 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.517 19.877 11.813 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.010 22.452 10.998 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.368 22.442 11.684 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.649 23.406 12.456 1.00 0.00 H new ATOM 462 N LYS A 32 11.266 23.410 15.288 1.00 0.00 N ATOM 463 CA LYS A 32 11.875 24.338 16.233 1.00 0.00 C ATOM 464 C LYS A 32 11.145 24.309 17.572 1.00 0.00 C ATOM 465 O LYS A 32 11.702 24.686 18.601 1.00 0.00 O ATOM 466 CB LYS A 32 11.864 25.759 15.665 1.00 0.00 C ATOM 467 CG LYS A 32 12.749 26.727 16.431 1.00 0.00 C ATOM 468 CD LYS A 32 14.013 27.059 15.656 1.00 0.00 C ATOM 469 CE LYS A 32 13.958 28.464 15.075 1.00 0.00 C ATOM 470 NZ LYS A 32 15.199 28.804 14.326 1.00 0.00 N ATOM 0 H LYS A 32 10.469 23.791 14.778 1.00 0.00 H new ATOM 0 HA LYS A 32 12.907 24.026 16.395 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.189 25.728 14.625 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.841 26.135 15.668 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.195 27.643 16.636 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.015 26.293 17.395 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.878 26.970 16.313 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.148 26.336 14.851 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.098 28.549 14.410 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.811 29.184 15.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.122 29.769 13.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.017 28.748 14.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.326 28.133 13.542 1.00 0.00 H new ATOM 484 N GLU A 33 9.894 23.857 17.549 1.00 0.00 N ATOM 485 CA GLU A 33 9.089 23.779 18.762 1.00 0.00 C ATOM 486 C GLU A 33 9.670 22.758 19.736 1.00 0.00 C ATOM 487 O GLU A 33 9.767 23.015 20.936 1.00 0.00 O ATOM 488 CB GLU A 33 7.645 23.407 18.418 1.00 0.00 C ATOM 489 CG GLU A 33 6.738 24.610 18.217 1.00 0.00 C ATOM 490 CD GLU A 33 5.508 24.568 19.103 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.660 24.327 20.319 1.00 0.00 O ATOM 492 OE2 GLU A 33 4.393 24.776 18.579 1.00 0.00 O ATOM 0 H GLU A 33 9.417 23.540 16.705 1.00 0.00 H new ATOM 0 HA GLU A 33 9.101 24.759 19.240 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.641 22.803 17.510 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.239 22.786 19.216 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.299 25.522 18.423 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.428 24.656 17.173 1.00 0.00 H new ATOM 499 N SER A 34 10.055 21.600 19.210 1.00 0.00 N ATOM 500 CA SER A 34 10.622 20.538 20.033 1.00 0.00 C ATOM 501 C SER A 34 11.684 19.761 19.261 1.00 0.00 C ATOM 502 O SER A 34 12.100 20.168 18.177 1.00 0.00 O ATOM 503 CB SER A 34 9.521 19.587 20.507 1.00 0.00 C ATOM 504 OG SER A 34 9.590 19.385 21.908 1.00 0.00 O ATOM 0 H SER A 34 9.985 21.373 18.218 1.00 0.00 H new ATOM 0 HA SER A 34 11.093 20.998 20.902 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.545 19.995 20.243 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.616 18.630 19.993 1.00 0.00 H new ATOM 0 HG SER A 34 8.875 18.775 22.186 1.00 0.00 H new ATOM 510 N GLU A 35 12.117 18.639 19.828 1.00 0.00 N ATOM 511 CA GLU A 35 13.131 17.805 19.194 1.00 0.00 C ATOM 512 C GLU A 35 12.550 16.451 18.795 1.00 0.00 C ATOM 513 O GLU A 35 13.264 15.450 18.741 1.00 0.00 O ATOM 514 CB GLU A 35 14.321 17.605 20.134 1.00 0.00 C ATOM 515 CG GLU A 35 13.919 17.282 21.564 1.00 0.00 C ATOM 516 CD GLU A 35 14.842 16.270 22.214 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.024 15.177 21.638 1.00 0.00 O ATOM 518 OE2 GLU A 35 15.383 16.571 23.299 1.00 0.00 O ATOM 0 H GLU A 35 11.781 18.287 20.725 1.00 0.00 H new ATOM 0 HA GLU A 35 13.472 18.315 18.293 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.945 16.798 19.750 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.931 18.508 20.132 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.918 18.199 22.153 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.899 16.897 21.573 1.00 0.00 H new ATOM 525 N SER A 36 11.251 16.430 18.518 1.00 0.00 N ATOM 526 CA SER A 36 10.572 15.199 18.129 1.00 0.00 C ATOM 527 C SER A 36 9.938 15.341 16.749 1.00 0.00 C ATOM 528 O SER A 36 9.886 14.384 15.976 1.00 0.00 O ATOM 529 CB SER A 36 9.502 14.834 19.160 1.00 0.00 C ATOM 530 OG SER A 36 9.735 13.547 19.703 1.00 0.00 O ATOM 0 H SER A 36 10.647 17.251 18.556 1.00 0.00 H new ATOM 0 HA SER A 36 11.314 14.401 18.088 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.496 15.574 19.960 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.518 14.862 18.693 1.00 0.00 H new ATOM 0 HG SER A 36 9.039 13.338 20.360 1.00 0.00 H new ATOM 536 N TYR A 37 9.458 16.542 16.447 1.00 0.00 N ATOM 537 CA TYR A 37 8.824 16.810 15.161 1.00 0.00 C ATOM 538 C TYR A 37 9.871 17.032 14.074 1.00 0.00 C ATOM 539 O TYR A 37 10.745 17.891 14.202 1.00 0.00 O ATOM 540 CB TYR A 37 7.912 18.034 15.263 1.00 0.00 C ATOM 541 CG TYR A 37 6.887 17.934 16.370 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.675 17.286 16.165 1.00 0.00 C ATOM 543 CD2 TYR A 37 7.130 18.486 17.621 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.735 17.193 17.173 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.197 18.397 18.636 1.00 0.00 C ATOM 546 CZ TYR A 37 5.001 17.749 18.407 1.00 0.00 C ATOM 547 OH TYR A 37 4.068 17.658 19.414 1.00 0.00 O ATOM 0 H TYR A 37 9.496 17.345 17.075 1.00 0.00 H new ATOM 0 HA TYR A 37 8.225 15.940 14.892 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.525 18.921 15.425 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.396 18.173 14.313 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.464 16.847 15.201 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.065 18.994 17.804 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.797 16.688 16.996 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.403 18.832 19.603 1.00 0.00 H new ATOM 0 HH TYR A 37 4.411 18.100 20.219 1.00 0.00 H new ATOM 557 N THR A 38 9.777 16.252 13.002 1.00 0.00 N ATOM 558 CA THR A 38 10.715 16.361 11.891 1.00 0.00 C ATOM 559 C THR A 38 10.020 16.868 10.633 1.00 0.00 C ATOM 560 O THR A 38 10.420 16.540 9.516 1.00 0.00 O ATOM 561 CB THR A 38 11.383 15.008 11.586 1.00 0.00 C ATOM 562 OG1 THR A 38 12.519 15.203 10.736 1.00 0.00 O ATOM 563 CG2 THR A 38 10.401 14.058 10.916 1.00 0.00 C ATOM 0 H THR A 38 9.060 15.537 12.879 1.00 0.00 H new ATOM 0 HA THR A 38 11.481 17.076 12.192 1.00 0.00 H new ATOM 0 HB THR A 38 11.706 14.567 12.529 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.252 15.718 9.946 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.896 13.109 10.710 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.551 13.888 11.577 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.052 14.496 9.981 1.00 0.00 H new ATOM 571 N GLY A 39 8.977 17.671 10.820 1.00 0.00 N ATOM 572 CA GLY A 39 8.243 18.210 9.690 1.00 0.00 C ATOM 573 C GLY A 39 6.976 18.927 10.111 1.00 0.00 C ATOM 574 O GLY A 39 6.667 19.012 11.299 1.00 0.00 O ATOM 0 H GLY A 39 8.627 17.958 11.734 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.883 18.901 9.141 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.989 17.400 9.006 1.00 0.00 H new ATOM 578 N GLY A 40 6.239 19.447 9.133 1.00 0.00 N ATOM 579 CA GLY A 40 5.008 20.155 9.429 1.00 0.00 C ATOM 580 C GLY A 40 4.648 21.165 8.356 1.00 0.00 C ATOM 581 O GLY A 40 5.527 21.760 7.733 1.00 0.00 O ATOM 0 H GLY A 40 6.473 19.390 8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.195 19.436 9.535 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.108 20.666 10.386 1.00 0.00 H new ATOM 585 N PHE A 41 3.351 21.357 8.139 1.00 0.00 N ATOM 586 CA PHE A 41 2.877 22.299 7.132 1.00 0.00 C ATOM 587 C PHE A 41 1.650 23.057 7.631 1.00 0.00 C ATOM 588 O PHE A 41 1.065 22.708 8.657 1.00 0.00 O ATOM 589 CB PHE A 41 2.542 21.564 5.832 1.00 0.00 C ATOM 590 CG PHE A 41 1.969 20.193 6.050 1.00 0.00 C ATOM 591 CD1 PHE A 41 2.800 19.093 6.183 1.00 0.00 C ATOM 592 CD2 PHE A 41 0.598 20.004 6.121 1.00 0.00 C ATOM 593 CE1 PHE A 41 2.275 17.830 6.382 1.00 0.00 C ATOM 594 CE2 PHE A 41 0.067 18.744 6.321 1.00 0.00 C ATOM 595 CZ PHE A 41 0.907 17.656 6.452 1.00 0.00 C ATOM 0 H PHE A 41 2.610 20.873 8.646 1.00 0.00 H new ATOM 0 HA PHE A 41 3.674 23.018 6.940 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.831 22.160 5.260 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.446 21.480 5.228 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.871 19.224 6.131 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.063 20.852 6.019 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.934 16.980 6.483 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.003 18.610 6.375 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.495 16.670 6.609 1.00 0.00 H new ATOM 605 N CYS A 42 1.265 24.096 6.898 1.00 0.00 N ATOM 606 CA CYS A 42 0.109 24.905 7.265 1.00 0.00 C ATOM 607 C CYS A 42 -1.014 24.745 6.244 1.00 0.00 C ATOM 608 O CYS A 42 -0.767 24.688 5.040 1.00 0.00 O ATOM 609 CB CYS A 42 0.505 26.378 7.376 1.00 0.00 C ATOM 610 SG CYS A 42 1.156 26.852 9.011 1.00 0.00 S ATOM 0 H CYS A 42 1.737 24.398 6.046 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.252 24.559 8.233 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.258 26.599 6.619 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.365 26.995 7.150 1.00 0.00 H new ATOM 0 HG CYS A 42 1.573 25.791 9.636 1.00 0.00 H new ATOM 615 N ASN A 43 -2.247 24.673 6.734 1.00 0.00 N ATOM 616 CA ASN A 43 -3.408 24.519 5.865 1.00 0.00 C ATOM 617 C ASN A 43 -4.519 25.484 6.264 1.00 0.00 C ATOM 618 O ASN A 43 -4.799 25.669 7.448 1.00 0.00 O ATOM 619 CB ASN A 43 -3.924 23.079 5.918 1.00 0.00 C ATOM 620 CG ASN A 43 -3.327 22.210 4.828 1.00 0.00 C ATOM 621 OD1 ASN A 43 -2.705 21.185 5.107 1.00 0.00 O ATOM 622 ND2 ASN A 43 -3.513 22.617 3.578 1.00 0.00 N ATOM 0 H ASN A 43 -2.468 24.719 7.729 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.100 24.750 4.845 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.690 22.648 6.891 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.010 23.081 5.823 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.134 22.073 2.803 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.035 23.473 3.393 1.00 0.00 H new ATOM 629 N GLY A 44 -5.149 26.099 5.268 1.00 0.00 N ATOM 630 CA GLY A 44 -6.223 27.037 5.535 1.00 0.00 C ATOM 631 C GLY A 44 -7.593 26.396 5.433 1.00 0.00 C ATOM 632 O GLY A 44 -8.030 26.022 4.345 1.00 0.00 O ATOM 0 H GLY A 44 -4.934 25.964 4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.095 27.456 6.533 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.160 27.866 4.830 1.00 0.00 H new ATOM 636 N ARG A 45 -8.271 26.268 6.569 1.00 0.00 N ATOM 637 CA ARG A 45 -9.598 25.665 6.602 1.00 0.00 C ATOM 638 C ARG A 45 -10.501 26.393 7.593 1.00 0.00 C ATOM 639 O ARG A 45 -10.040 27.122 8.472 1.00 0.00 O ATOM 640 CB ARG A 45 -9.499 24.185 6.978 1.00 0.00 C ATOM 641 CG ARG A 45 -9.354 23.261 5.780 1.00 0.00 C ATOM 642 CD ARG A 45 -9.393 21.799 6.197 1.00 0.00 C ATOM 643 NE ARG A 45 -8.090 21.327 6.658 1.00 0.00 N ATOM 644 CZ ARG A 45 -7.895 20.138 7.218 1.00 0.00 C ATOM 645 NH1 ARG A 45 -8.914 19.305 7.385 1.00 0.00 N ATOM 646 NH2 ARG A 45 -6.680 19.780 7.612 1.00 0.00 N ATOM 0 H ARG A 45 -7.923 26.574 7.478 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.035 25.752 5.607 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.645 24.043 7.641 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.389 23.901 7.540 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.155 23.459 5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.414 23.470 5.269 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -10.128 21.668 6.991 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -9.722 21.190 5.355 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.286 21.944 6.544 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.850 19.577 7.083 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.762 18.393 7.815 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.894 20.418 7.485 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.532 18.867 8.042 1.00 0.00 H new ATOM 660 N PRO A 46 -11.820 26.193 7.450 1.00 0.00 N ATOM 661 CA PRO A 46 -12.815 26.822 8.323 1.00 0.00 C ATOM 662 C PRO A 46 -12.784 26.257 9.739 1.00 0.00 C ATOM 663 O PRO A 46 -12.516 25.075 9.955 1.00 0.00 O ATOM 664 CB PRO A 46 -14.145 26.488 7.642 1.00 0.00 C ATOM 665 CG PRO A 46 -13.873 25.244 6.870 1.00 0.00 C ATOM 666 CD PRO A 46 -12.440 25.338 6.424 1.00 0.00 C ATOM 0 HA PRO A 46 -12.637 27.891 8.440 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.937 26.334 8.375 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.469 27.297 6.988 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.032 24.359 7.487 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.543 25.161 6.014 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -11.968 24.357 6.379 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.356 25.778 5.430 1.00 0.00 H new ATOM 674 N PRO A 47 -13.065 27.119 10.727 1.00 0.00 N ATOM 675 CA PRO A 47 -13.385 28.528 10.481 1.00 0.00 C ATOM 676 C PRO A 47 -12.175 29.322 10.001 1.00 0.00 C ATOM 677 O PRO A 47 -12.247 30.039 9.002 1.00 0.00 O ATOM 678 CB PRO A 47 -13.845 29.031 11.852 1.00 0.00 C ATOM 679 CG PRO A 47 -13.179 28.127 12.831 1.00 0.00 C ATOM 680 CD PRO A 47 -13.092 26.784 12.161 1.00 0.00 C ATOM 0 HA PRO A 47 -14.132 28.646 9.696 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.554 30.069 12.011 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.930 28.986 11.946 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.188 28.498 13.093 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.751 28.065 13.757 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.197 26.241 12.464 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.946 26.154 12.411 1.00 0.00 H new ATOM 688 N PHE A 48 -11.064 29.189 10.717 1.00 0.00 N ATOM 689 CA PHE A 48 -9.838 29.895 10.363 1.00 0.00 C ATOM 690 C PHE A 48 -8.707 28.911 10.078 1.00 0.00 C ATOM 691 O PHE A 48 -8.751 27.756 10.502 1.00 0.00 O ATOM 692 CB PHE A 48 -9.429 30.847 11.489 1.00 0.00 C ATOM 693 CG PHE A 48 -8.519 30.218 12.505 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.852 29.013 13.102 1.00 0.00 C ATOM 695 CD2 PHE A 48 -7.329 30.832 12.863 1.00 0.00 C ATOM 696 CE1 PHE A 48 -8.017 28.432 14.037 1.00 0.00 C ATOM 697 CE2 PHE A 48 -6.489 30.256 13.797 1.00 0.00 C ATOM 698 CZ PHE A 48 -6.833 29.054 14.384 1.00 0.00 C ATOM 0 H PHE A 48 -10.987 28.599 11.546 1.00 0.00 H new ATOM 0 HA PHE A 48 -10.030 30.473 9.459 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -8.933 31.716 11.057 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -10.326 31.209 11.991 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -9.776 28.522 12.833 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -7.055 31.772 12.407 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -8.289 27.493 14.496 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -5.565 30.745 14.068 1.00 0.00 H new ATOM 0 HZ PHE A 48 -6.178 28.601 15.113 1.00 0.00 H new ATOM 708 N LYS A 49 -7.693 29.377 9.357 1.00 0.00 N ATOM 709 CA LYS A 49 -6.549 28.541 9.014 1.00 0.00 C ATOM 710 C LYS A 49 -5.887 27.983 10.270 1.00 0.00 C ATOM 711 O LYS A 49 -6.009 28.556 11.353 1.00 0.00 O ATOM 712 CB LYS A 49 -5.530 29.343 8.202 1.00 0.00 C ATOM 713 CG LYS A 49 -4.540 30.114 9.058 1.00 0.00 C ATOM 714 CD LYS A 49 -5.238 31.158 9.914 1.00 0.00 C ATOM 715 CE LYS A 49 -5.886 32.237 9.059 1.00 0.00 C ATOM 716 NZ LYS A 49 -6.568 33.268 9.890 1.00 0.00 N ATOM 0 H LYS A 49 -7.640 30.330 8.999 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.908 27.706 8.412 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.981 28.663 7.550 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.062 30.043 7.557 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.995 29.421 9.699 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.805 30.600 8.417 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.997 30.676 10.531 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.518 31.614 10.593 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.127 32.714 8.439 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.608 31.780 8.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.535 33.414 9.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.605 32.948 10.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.041 34.163 9.835 1.00 0.00 H new ATOM 730 N GLN A 50 -5.186 26.864 10.117 1.00 0.00 N ATOM 731 CA GLN A 50 -4.505 26.230 11.240 1.00 0.00 C ATOM 732 C GLN A 50 -3.183 25.613 10.796 1.00 0.00 C ATOM 733 O GLN A 50 -3.034 25.201 9.645 1.00 0.00 O ATOM 734 CB GLN A 50 -5.398 25.157 11.865 1.00 0.00 C ATOM 735 CG GLN A 50 -4.696 24.323 12.924 1.00 0.00 C ATOM 736 CD GLN A 50 -4.079 23.059 12.356 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.919 22.924 11.143 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.729 22.125 13.233 1.00 0.00 N ATOM 0 H GLN A 50 -5.075 26.378 9.227 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.295 26.997 11.985 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.270 25.636 12.311 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.764 24.497 11.078 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.918 24.922 13.396 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.410 24.056 13.703 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.880 22.279 14.230 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.309 21.253 12.910 1.00 0.00 H new ATOM 747 N CYS A 51 -2.226 25.552 11.716 1.00 0.00 N ATOM 748 CA CYS A 51 -0.916 24.986 11.420 1.00 0.00 C ATOM 749 C CYS A 51 -0.813 23.554 11.936 1.00 0.00 C ATOM 750 O CYS A 51 -1.220 23.256 13.059 1.00 0.00 O ATOM 751 CB CYS A 51 0.186 25.845 12.044 1.00 0.00 C ATOM 752 SG CYS A 51 1.875 25.325 11.600 1.00 0.00 S ATOM 0 H CYS A 51 -2.334 25.888 12.673 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.789 24.973 10.337 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.043 26.881 11.736 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.082 25.818 13.129 1.00 0.00 H new ATOM 757 N PHE A 52 -0.266 22.670 11.108 1.00 0.00 N ATOM 758 CA PHE A 52 -0.110 21.269 11.479 1.00 0.00 C ATOM 759 C PHE A 52 1.358 20.855 11.436 1.00 0.00 C ATOM 760 O PHE A 52 2.109 21.278 10.556 1.00 0.00 O ATOM 761 CB PHE A 52 -0.930 20.377 10.544 1.00 0.00 C ATOM 762 CG PHE A 52 -1.995 19.588 11.250 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.664 18.712 12.272 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.327 19.723 10.894 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.642 17.984 12.922 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.310 18.998 11.541 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.967 18.128 12.558 1.00 0.00 C ATOM 0 H PHE A 52 0.077 22.900 10.175 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.474 21.147 12.499 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.396 20.998 9.779 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.259 19.688 10.031 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.630 18.597 12.563 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.601 20.403 10.101 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.371 17.302 13.715 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.344 19.111 11.252 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.733 17.562 13.067 1.00 0.00 H new ATOM 777 N CYS A 53 1.761 20.025 12.393 1.00 0.00 N ATOM 778 CA CYS A 53 3.139 19.554 12.467 1.00 0.00 C ATOM 779 C CYS A 53 3.215 18.054 12.198 1.00 0.00 C ATOM 780 O CYS A 53 2.278 17.310 12.489 1.00 0.00 O ATOM 781 CB CYS A 53 3.734 19.868 13.841 1.00 0.00 C ATOM 782 SG CYS A 53 3.731 21.640 14.265 1.00 0.00 S ATOM 0 H CYS A 53 1.152 19.665 13.128 1.00 0.00 H new ATOM 0 HA CYS A 53 3.716 20.073 11.702 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.174 19.323 14.601 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.759 19.499 13.874 1.00 0.00 H new ATOM 787 N THR A 54 4.340 17.615 11.641 1.00 0.00 N ATOM 788 CA THR A 54 4.539 16.205 11.332 1.00 0.00 C ATOM 789 C THR A 54 5.744 15.644 12.079 1.00 0.00 C ATOM 790 O THR A 54 6.769 16.312 12.217 1.00 0.00 O ATOM 791 CB THR A 54 4.738 15.984 9.820 1.00 0.00 C ATOM 792 OG1 THR A 54 6.068 16.355 9.442 1.00 0.00 O ATOM 793 CG2 THR A 54 3.732 16.795 9.018 1.00 0.00 C ATOM 0 H THR A 54 5.127 18.216 11.395 1.00 0.00 H new ATOM 0 HA THR A 54 3.639 15.680 11.653 1.00 0.00 H new ATOM 0 HB THR A 54 4.582 14.927 9.606 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.187 16.210 8.480 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.892 16.623 7.954 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.721 16.489 9.287 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.861 17.855 9.238 1.00 0.00 H new ATOM 801 N LYS A 55 5.616 14.411 12.558 1.00 0.00 N ATOM 802 CA LYS A 55 6.695 13.757 13.289 1.00 0.00 C ATOM 803 C LYS A 55 6.706 12.257 13.016 1.00 0.00 C ATOM 804 O LYS A 55 5.708 11.670 12.597 1.00 0.00 O ATOM 805 CB LYS A 55 6.548 14.013 14.791 1.00 0.00 C ATOM 806 CG LYS A 55 5.625 13.028 15.488 1.00 0.00 C ATOM 807 CD LYS A 55 5.386 13.418 16.937 1.00 0.00 C ATOM 808 CE LYS A 55 5.225 12.193 17.824 1.00 0.00 C ATOM 809 NZ LYS A 55 3.969 12.247 18.622 1.00 0.00 N ATOM 0 H LYS A 55 4.775 13.844 12.453 1.00 0.00 H new ATOM 0 HA LYS A 55 7.640 14.177 12.946 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.532 13.968 15.257 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.169 15.024 14.944 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.672 12.984 14.960 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.059 12.029 15.446 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.221 14.021 17.295 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.492 14.038 17.005 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.224 11.295 17.206 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.079 12.117 18.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.896 11.394 19.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.980 13.090 19.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.152 12.294 17.980 1.00 0.00 H new ATOM 823 N PRO A 56 7.860 11.619 13.261 1.00 0.00 N ATOM 824 CA PRO A 56 8.028 10.178 13.051 1.00 0.00 C ATOM 825 C PRO A 56 7.242 9.349 14.061 1.00 0.00 C ATOM 826 O PRO A 56 7.448 9.466 15.269 1.00 0.00 O ATOM 827 CB PRO A 56 9.532 9.964 13.238 1.00 0.00 C ATOM 828 CG PRO A 56 9.966 11.086 14.118 1.00 0.00 C ATOM 829 CD PRO A 56 9.090 12.255 13.762 1.00 0.00 C ATOM 0 HA PRO A 56 7.657 9.863 12.076 1.00 0.00 H new ATOM 0 HB2 PRO A 56 9.741 8.997 13.696 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.057 9.984 12.283 1.00 0.00 H new ATOM 0 HG2 PRO A 56 9.856 10.822 15.170 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.018 11.323 13.957 1.00 0.00 H new ATOM 0 HD2 PRO A 56 8.892 12.887 14.628 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.552 12.888 13.005 1.00 0.00 H new ATOM 837 N CYS A 57 6.341 8.511 13.559 1.00 0.00 N ATOM 838 CA CYS A 57 5.524 7.662 14.418 1.00 0.00 C ATOM 839 C CYS A 57 6.384 6.625 15.134 1.00 0.00 C ATOM 840 O CYS A 57 7.271 6.017 14.536 1.00 0.00 O ATOM 841 CB CYS A 57 4.440 6.962 13.595 1.00 0.00 C ATOM 842 SG CYS A 57 3.555 8.061 12.443 1.00 0.00 S ATOM 0 H CYS A 57 6.158 8.402 12.561 1.00 0.00 H new ATOM 0 HA CYS A 57 5.050 8.295 15.168 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.897 6.151 13.028 1.00 0.00 H new ATOM 0 HB3 CYS A 57 3.718 6.509 14.275 1.00 0.00 H new