USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 498 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 411 MET CE :methyl -105:sc= -2.11! (180deg=-4.94!) USER MOD Single : A 413 LYS NZ :NH3+ -173:sc= -5.09! (180deg=-5.46!) USER MOD Single : A 415 GLN :FLIP amide:sc= -1.77 F(o=-5.5!,f=-1.8) USER MOD Single : A 417 GLN :FLIP amide:sc= -2.6! C(o=-3.9!,f=-2.6!) USER MOD Single : A 418 HIS : no HD1:sc= -0.979 X(o=-0.98,f=-0.66) USER MOD Single : A 420 TYR OH : rot -166:sc= 0.0226 USER MOD Single : A 421 THR OG1 : rot 180:sc= 0 USER MOD Single : A 423 THR OG1 : rot 46:sc= 0.535 USER MOD Single : A 425 THR OG1 : rot -43:sc= 0.246 USER MOD Single : A 429 GLN : amide:sc= 0.142 X(o=0.14,f=0) USER MOD Single : A 431 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 442 GLN : amide:sc= -0.0344 X(o=-0.034,f=-0.46) USER MOD Single : A 443 ASN :FLIP amide:sc= 0.762 F(o=-1.2,f=0.76) USER MOD Single : A 447 GLN : amide:sc= -4.31! C(o=-4.3!,f=-6.6!) USER MOD Single : A 453 MET CE :methyl 144:sc= -2.16 (180deg=-4.61!) USER MOD Single : A 456 LYS NZ :NH3+ -156:sc= -0.0181 (180deg=-0.316) USER MOD Single : A 458 SER OG : rot 180:sc= 0 USER MOD Single : A 476 ASN :FLIP amide:sc= -0.473 F(o=-1.5,f=-0.47) USER MOD Single : A 478 THR OG1 : rot -87:sc= -0.425 USER MOD ----------------------------------------------------------------- ATOM 82 N PRO A 407 9.103 8.134 -6.221 1.00 0.00 N ATOM 83 CA PRO A 407 9.551 9.323 -5.515 1.00 0.00 C ATOM 84 C PRO A 407 10.261 10.289 -6.465 1.00 0.00 C ATOM 85 O PRO A 407 11.089 9.874 -7.275 1.00 0.00 O ATOM 86 CB PRO A 407 10.455 8.806 -4.408 1.00 0.00 C ATOM 87 CG PRO A 407 10.851 7.396 -4.817 1.00 0.00 C ATOM 88 CD PRO A 407 9.928 6.962 -5.944 1.00 0.00 C ATOM 0 HA PRO A 407 8.726 9.902 -5.099 1.00 0.00 H new ATOM 0 HB2 PRO A 407 11.334 9.441 -4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 407 9.936 8.803 -3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 407 11.891 7.371 -5.144 1.00 0.00 H new ATOM 0 HG3 PRO A 407 10.766 6.715 -3.970 1.00 0.00 H new ATOM 0 HD2 PRO A 407 10.494 6.659 -6.825 1.00 0.00 H new ATOM 0 HD3 PRO A 407 9.317 6.109 -5.649 1.00 0.00 H new ATOM 96 N PRO A 408 9.903 11.594 -6.330 1.00 0.00 N ATOM 97 CA PRO A 408 10.497 12.623 -7.167 1.00 0.00 C ATOM 98 C PRO A 408 11.928 12.934 -6.722 1.00 0.00 C ATOM 99 O PRO A 408 12.205 13.019 -5.526 1.00 0.00 O ATOM 100 CB PRO A 408 9.565 13.817 -7.044 1.00 0.00 C ATOM 101 CG PRO A 408 8.742 13.576 -5.789 1.00 0.00 C ATOM 102 CD PRO A 408 8.927 12.123 -5.382 1.00 0.00 C ATOM 0 HA PRO A 408 10.593 12.314 -8.208 1.00 0.00 H new ATOM 0 HB2 PRO A 408 10.129 14.747 -6.969 1.00 0.00 H new ATOM 0 HB3 PRO A 408 8.924 13.904 -7.921 1.00 0.00 H new ATOM 0 HG2 PRO A 408 9.064 14.241 -4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 408 7.689 13.789 -5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 408 9.287 12.042 -4.356 1.00 0.00 H new ATOM 0 HD3 PRO A 408 7.987 11.574 -5.434 1.00 0.00 H new ATOM 110 N GLY A 409 12.799 13.095 -7.707 1.00 0.00 N ATOM 111 CA GLY A 409 14.193 13.395 -7.432 1.00 0.00 C ATOM 112 C GLY A 409 15.011 12.110 -7.286 1.00 0.00 C ATOM 113 O GLY A 409 16.229 12.122 -7.461 1.00 0.00 O ATOM 0 H GLY A 409 12.566 13.023 -8.697 1.00 0.00 H new ATOM 0 HA2 GLY A 409 14.604 14.003 -8.238 1.00 0.00 H new ATOM 0 HA3 GLY A 409 14.269 13.984 -6.518 1.00 0.00 H new ATOM 117 N PHE A 410 14.310 11.032 -6.966 1.00 0.00 N ATOM 118 CA PHE A 410 14.956 9.742 -6.795 1.00 0.00 C ATOM 119 C PHE A 410 16.106 9.568 -7.789 1.00 0.00 C ATOM 120 O PHE A 410 16.094 10.161 -8.867 1.00 0.00 O ATOM 121 CB PHE A 410 13.896 8.672 -7.067 1.00 0.00 C ATOM 122 CG PHE A 410 14.474 7.305 -7.438 1.00 0.00 C ATOM 123 CD1 PHE A 410 15.037 6.521 -6.480 1.00 0.00 C ATOM 124 CD2 PHE A 410 14.425 6.873 -8.727 1.00 0.00 C ATOM 125 CE1 PHE A 410 15.573 5.252 -6.825 1.00 0.00 C ATOM 126 CE2 PHE A 410 14.961 5.605 -9.072 1.00 0.00 C ATOM 127 CZ PHE A 410 15.524 4.821 -8.114 1.00 0.00 C ATOM 0 H PHE A 410 13.300 11.026 -6.821 1.00 0.00 H new ATOM 0 HA PHE A 410 15.367 9.662 -5.788 1.00 0.00 H new ATOM 0 HB2 PHE A 410 13.270 8.562 -6.182 1.00 0.00 H new ATOM 0 HB3 PHE A 410 13.249 9.013 -7.875 1.00 0.00 H new ATOM 0 HD1 PHE A 410 15.076 6.864 -5.457 1.00 0.00 H new ATOM 0 HD2 PHE A 410 13.978 7.495 -9.488 1.00 0.00 H new ATOM 0 HE1 PHE A 410 16.019 4.629 -6.064 1.00 0.00 H new ATOM 0 HE2 PHE A 410 14.922 5.263 -10.096 1.00 0.00 H new ATOM 0 HZ PHE A 410 15.932 3.856 -8.377 1.00 0.00 H new ATOM 137 N MET A 411 17.071 8.753 -7.391 1.00 0.00 N ATOM 138 CA MET A 411 18.226 8.494 -8.234 1.00 0.00 C ATOM 139 C MET A 411 18.253 7.034 -8.693 1.00 0.00 C ATOM 140 O MET A 411 18.032 6.746 -9.868 1.00 0.00 O ATOM 141 CB MET A 411 19.506 8.808 -7.457 1.00 0.00 C ATOM 142 CG MET A 411 19.518 10.264 -6.985 1.00 0.00 C ATOM 143 SD MET A 411 21.174 10.743 -6.525 1.00 0.00 S ATOM 144 CE MET A 411 20.853 11.473 -4.928 1.00 0.00 C ATOM 0 H MET A 411 17.077 8.263 -6.496 1.00 0.00 H new ATOM 0 HA MET A 411 18.159 9.132 -9.115 1.00 0.00 H new ATOM 0 HB2 MET A 411 19.586 8.143 -6.597 1.00 0.00 H new ATOM 0 HB3 MET A 411 20.374 8.619 -8.088 1.00 0.00 H new ATOM 0 HG2 MET A 411 19.149 10.915 -7.778 1.00 0.00 H new ATOM 0 HG3 MET A 411 18.846 10.385 -6.135 1.00 0.00 H new ATOM 0 HE1 MET A 411 20.911 12.559 -5.006 1.00 0.00 H new ATOM 0 HE2 MET A 411 19.857 11.186 -4.590 1.00 0.00 H new ATOM 0 HE3 MET A 411 21.595 11.121 -4.211 1.00 0.00 H new ATOM 154 N PHE A 412 18.527 6.153 -7.743 1.00 0.00 N ATOM 155 CA PHE A 412 18.585 4.731 -8.035 1.00 0.00 C ATOM 156 C PHE A 412 18.409 3.901 -6.762 1.00 0.00 C ATOM 157 O PHE A 412 18.307 4.453 -5.667 1.00 0.00 O ATOM 158 CB PHE A 412 19.970 4.452 -8.624 1.00 0.00 C ATOM 159 CG PHE A 412 21.122 5.056 -7.818 1.00 0.00 C ATOM 160 CD1 PHE A 412 21.446 4.539 -6.602 1.00 0.00 C ATOM 161 CD2 PHE A 412 21.821 6.110 -8.317 1.00 0.00 C ATOM 162 CE1 PHE A 412 22.515 5.100 -5.854 1.00 0.00 C ATOM 163 CE2 PHE A 412 22.890 6.671 -7.569 1.00 0.00 C ATOM 164 CZ PHE A 412 23.214 6.154 -6.353 1.00 0.00 C ATOM 0 H PHE A 412 18.711 6.396 -6.770 1.00 0.00 H new ATOM 0 HA PHE A 412 17.786 4.460 -8.726 1.00 0.00 H new ATOM 0 HB2 PHE A 412 20.114 3.374 -8.692 1.00 0.00 H new ATOM 0 HB3 PHE A 412 20.007 4.844 -9.641 1.00 0.00 H new ATOM 0 HD1 PHE A 412 20.890 3.702 -6.206 1.00 0.00 H new ATOM 0 HD2 PHE A 412 21.563 6.521 -9.282 1.00 0.00 H new ATOM 0 HE1 PHE A 412 22.773 4.689 -4.889 1.00 0.00 H new ATOM 0 HE2 PHE A 412 23.446 7.508 -7.965 1.00 0.00 H new ATOM 0 HZ PHE A 412 24.027 6.581 -5.784 1.00 0.00 H new ATOM 174 N LYS A 413 18.379 2.590 -6.948 1.00 0.00 N ATOM 175 CA LYS A 413 18.217 1.679 -5.827 1.00 0.00 C ATOM 176 C LYS A 413 19.594 1.210 -5.354 1.00 0.00 C ATOM 177 O LYS A 413 20.531 1.123 -6.146 1.00 0.00 O ATOM 178 CB LYS A 413 17.272 0.535 -6.200 1.00 0.00 C ATOM 179 CG LYS A 413 16.616 -0.062 -4.953 1.00 0.00 C ATOM 180 CD LYS A 413 16.690 -1.590 -4.973 1.00 0.00 C ATOM 181 CE LYS A 413 17.809 -2.097 -4.060 1.00 0.00 C ATOM 182 NZ LYS A 413 17.995 -3.555 -4.230 1.00 0.00 N ATOM 0 H LYS A 413 18.464 2.136 -7.858 1.00 0.00 H new ATOM 0 HA LYS A 413 17.747 2.189 -4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 413 16.503 0.901 -6.880 1.00 0.00 H new ATOM 0 HB3 LYS A 413 17.825 -0.240 -6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 413 17.112 0.318 -4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 413 15.574 0.255 -4.899 1.00 0.00 H new ATOM 0 HD2 LYS A 413 15.736 -2.008 -4.652 1.00 0.00 H new ATOM 0 HD3 LYS A 413 16.862 -1.936 -5.992 1.00 0.00 H new ATOM 0 HE2 LYS A 413 18.739 -1.576 -4.290 1.00 0.00 H new ATOM 0 HE3 LYS A 413 17.568 -1.874 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 413 18.672 -3.903 -3.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 413 17.083 -4.038 -4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 413 18.361 -3.749 -5.184 1.00 0.00 H new ATOM 196 N VAL A 414 19.673 0.919 -4.064 1.00 0.00 N ATOM 197 CA VAL A 414 20.920 0.461 -3.475 1.00 0.00 C ATOM 198 C VAL A 414 20.649 -0.772 -2.610 1.00 0.00 C ATOM 199 O VAL A 414 19.498 -1.071 -2.295 1.00 0.00 O ATOM 200 CB VAL A 414 21.583 1.601 -2.699 1.00 0.00 C ATOM 201 CG1 VAL A 414 21.639 2.877 -3.542 1.00 0.00 C ATOM 202 CG2 VAL A 414 20.865 1.851 -1.372 1.00 0.00 C ATOM 0 H VAL A 414 18.894 0.991 -3.410 1.00 0.00 H new ATOM 0 HA VAL A 414 21.623 0.164 -4.254 1.00 0.00 H new ATOM 0 HB VAL A 414 22.607 1.303 -2.474 1.00 0.00 H new ATOM 0 HG11 VAL A 414 22.115 3.672 -2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 414 22.215 2.689 -4.448 1.00 0.00 H new ATOM 0 HG13 VAL A 414 20.627 3.180 -3.812 1.00 0.00 H new ATOM 0 HG21 VAL A 414 21.356 2.666 -0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 414 19.826 2.118 -1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 414 20.900 0.947 -0.763 1.00 0.00 H new ATOM 212 N GLN A 415 21.727 -1.453 -2.252 1.00 0.00 N ATOM 213 CA GLN A 415 21.619 -2.646 -1.429 1.00 0.00 C ATOM 214 C GLN A 415 22.633 -2.596 -0.285 1.00 0.00 C ATOM 215 O GLN A 415 23.831 -2.439 -0.519 1.00 0.00 O ATOM 216 CB GLN A 415 21.804 -3.910 -2.271 1.00 0.00 C ATOM 217 CG GLN A 415 21.827 -5.159 -1.387 1.00 0.00 C ATOM 218 CD GLN A 415 20.439 -5.797 -1.303 1.00 0.00 C ATOM 219 OE1 GLN A 415 19.945 -5.858 -0.070 1.00 0.00 O flip ATOM 220 NE2 GLN A 415 19.855 -6.206 -2.293 1.00 0.00 N flip ATOM 0 H GLN A 415 22.680 -1.202 -2.516 1.00 0.00 H new ATOM 0 HA GLN A 415 20.618 -2.678 -0.999 1.00 0.00 H new ATOM 0 HB2 GLN A 415 20.995 -3.989 -2.997 1.00 0.00 H new ATOM 0 HB3 GLN A 415 22.734 -3.842 -2.836 1.00 0.00 H new ATOM 0 HG2 GLN A 415 22.539 -5.880 -1.789 1.00 0.00 H new ATOM 0 HG3 GLN A 415 22.171 -4.895 -0.387 1.00 0.00 H new ATOM 0 HE21 GLN A 415 20.292 -6.128 -3.211 1.00 0.00 H new ATOM 0 HE22 GLN A 415 18.930 -6.626 -2.202 1.00 0.00 H new ATOM 229 N ALA A 416 22.117 -2.732 0.927 1.00 0.00 N ATOM 230 CA ALA A 416 22.963 -2.704 2.109 1.00 0.00 C ATOM 231 C ALA A 416 23.791 -3.989 2.168 1.00 0.00 C ATOM 232 O ALA A 416 23.317 -5.055 1.779 1.00 0.00 O ATOM 233 CB ALA A 416 22.095 -2.511 3.354 1.00 0.00 C ATOM 0 H ALA A 416 21.123 -2.862 1.117 1.00 0.00 H new ATOM 0 HA ALA A 416 23.658 -1.866 2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 416 22.729 -2.490 4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 416 21.550 -1.570 3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 416 21.386 -3.335 3.435 1.00 0.00 H new ATOM 239 N GLN A 417 25.013 -3.845 2.658 1.00 0.00 N ATOM 240 CA GLN A 417 25.912 -4.981 2.774 1.00 0.00 C ATOM 241 C GLN A 417 26.231 -5.257 4.244 1.00 0.00 C ATOM 242 O GLN A 417 26.940 -6.212 4.560 1.00 0.00 O ATOM 243 CB GLN A 417 27.192 -4.751 1.968 1.00 0.00 C ATOM 244 CG GLN A 417 26.918 -3.883 0.738 1.00 0.00 C ATOM 245 CD GLN A 417 28.169 -3.758 -0.134 1.00 0.00 C ATOM 246 OE1 GLN A 417 28.673 -2.528 -0.183 1.00 0.00 O flip ATOM 247 NE2 GLN A 417 28.645 -4.714 -0.723 1.00 0.00 N flip ATOM 0 H GLN A 417 25.402 -2.959 2.980 1.00 0.00 H new ATOM 0 HA GLN A 417 25.414 -5.858 2.360 1.00 0.00 H new ATOM 0 HB2 GLN A 417 27.941 -4.270 2.597 1.00 0.00 H new ATOM 0 HB3 GLN A 417 27.606 -5.710 1.656 1.00 0.00 H new ATOM 0 HG2 GLN A 417 26.106 -4.318 0.155 1.00 0.00 H new ATOM 0 HG3 GLN A 417 26.589 -2.893 1.053 1.00 0.00 H new ATOM 0 HE21 GLN A 417 28.208 -5.632 -0.642 1.00 0.00 H new ATOM 0 HE22 GLN A 417 29.480 -4.596 -1.296 1.00 0.00 H new ATOM 256 N HIS A 418 25.694 -4.405 5.104 1.00 0.00 N ATOM 257 CA HIS A 418 25.912 -4.546 6.534 1.00 0.00 C ATOM 258 C HIS A 418 24.681 -4.048 7.293 1.00 0.00 C ATOM 259 O HIS A 418 23.789 -3.438 6.705 1.00 0.00 O ATOM 260 CB HIS A 418 27.199 -3.835 6.959 1.00 0.00 C ATOM 261 CG HIS A 418 28.452 -4.416 6.350 1.00 0.00 C ATOM 262 ND1 HIS A 418 29.190 -5.414 6.963 1.00 0.00 N ATOM 263 CD2 HIS A 418 29.089 -4.131 5.178 1.00 0.00 C ATOM 264 CE1 HIS A 418 30.222 -5.708 6.186 1.00 0.00 C ATOM 265 NE2 HIS A 418 30.158 -4.911 5.081 1.00 0.00 N ATOM 0 H HIS A 418 25.108 -3.614 4.838 1.00 0.00 H new ATOM 0 HA HIS A 418 26.047 -5.599 6.783 1.00 0.00 H new ATOM 0 HB2 HIS A 418 27.128 -2.783 6.684 1.00 0.00 H new ATOM 0 HB3 HIS A 418 27.283 -3.876 8.045 1.00 0.00 H new ATOM 0 HD2 HIS A 418 28.776 -3.395 4.452 1.00 0.00 H new ATOM 0 HE1 HIS A 418 30.981 -6.449 6.391 1.00 0.00 H new ATOM 0 HE2 HIS A 418 30.823 -4.914 4.307 1.00 0.00 H new ATOM 273 N ASP A 419 24.671 -4.327 8.588 1.00 0.00 N ATOM 274 CA ASP A 419 23.564 -3.915 9.434 1.00 0.00 C ATOM 275 C ASP A 419 23.994 -2.717 10.283 1.00 0.00 C ATOM 276 O ASP A 419 24.716 -2.876 11.266 1.00 0.00 O ATOM 277 CB ASP A 419 23.147 -5.041 10.382 1.00 0.00 C ATOM 278 CG ASP A 419 22.357 -4.591 11.613 1.00 0.00 C ATOM 279 OD1 ASP A 419 21.420 -3.786 11.422 1.00 0.00 O ATOM 280 OD2 ASP A 419 22.708 -5.062 12.716 1.00 0.00 O ATOM 0 H ASP A 419 25.412 -4.834 9.072 1.00 0.00 H new ATOM 0 HA ASP A 419 22.724 -3.657 8.789 1.00 0.00 H new ATOM 0 HB2 ASP A 419 22.545 -5.760 9.826 1.00 0.00 H new ATOM 0 HB3 ASP A 419 24.043 -5.565 10.715 1.00 0.00 H new ATOM 285 N TYR A 420 23.532 -1.545 9.872 1.00 0.00 N ATOM 286 CA TYR A 420 23.860 -0.321 10.583 1.00 0.00 C ATOM 287 C TYR A 420 22.640 0.224 11.328 1.00 0.00 C ATOM 288 O TYR A 420 21.745 0.807 10.718 1.00 0.00 O ATOM 289 CB TYR A 420 24.282 0.688 9.512 1.00 0.00 C ATOM 290 CG TYR A 420 23.942 2.139 9.857 1.00 0.00 C ATOM 291 CD1 TYR A 420 24.565 2.760 10.920 1.00 0.00 C ATOM 292 CD2 TYR A 420 23.012 2.827 9.104 1.00 0.00 C ATOM 293 CE1 TYR A 420 24.244 4.126 11.244 1.00 0.00 C ATOM 294 CE2 TYR A 420 22.692 4.193 9.428 1.00 0.00 C ATOM 295 CZ TYR A 420 23.324 4.775 10.482 1.00 0.00 C ATOM 296 OH TYR A 420 23.022 6.066 10.788 1.00 0.00 O ATOM 0 H TYR A 420 22.933 -1.417 9.056 1.00 0.00 H new ATOM 0 HA TYR A 420 24.643 -0.502 11.319 1.00 0.00 H new ATOM 0 HB2 TYR A 420 25.357 0.605 9.353 1.00 0.00 H new ATOM 0 HB3 TYR A 420 23.799 0.426 8.570 1.00 0.00 H new ATOM 0 HD1 TYR A 420 25.293 2.222 11.509 1.00 0.00 H new ATOM 0 HD2 TYR A 420 22.524 2.341 8.272 1.00 0.00 H new ATOM 0 HE1 TYR A 420 24.723 4.624 12.074 1.00 0.00 H new ATOM 0 HE2 TYR A 420 21.966 4.743 8.847 1.00 0.00 H new ATOM 0 HH TYR A 420 22.205 6.332 10.316 1.00 0.00 H new ATOM 306 N THR A 421 22.644 0.015 12.636 1.00 0.00 N ATOM 307 CA THR A 421 21.549 0.479 13.471 1.00 0.00 C ATOM 308 C THR A 421 21.651 1.988 13.696 1.00 0.00 C ATOM 309 O THR A 421 22.578 2.460 14.354 1.00 0.00 O ATOM 310 CB THR A 421 21.568 -0.332 14.769 1.00 0.00 C ATOM 311 OG1 THR A 421 20.889 -1.540 14.434 1.00 0.00 O ATOM 312 CG2 THR A 421 20.698 0.293 15.862 1.00 0.00 C ATOM 0 H THR A 421 23.388 -0.469 13.138 1.00 0.00 H new ATOM 0 HA THR A 421 20.586 0.320 12.985 1.00 0.00 H new ATOM 0 HB THR A 421 22.594 -0.420 15.127 1.00 0.00 H new ATOM 0 HG1 THR A 421 20.857 -2.126 15.219 1.00 0.00 H new ATOM 0 HG21 THR A 421 20.747 -0.321 16.761 1.00 0.00 H new ATOM 0 HG22 THR A 421 21.061 1.296 16.087 1.00 0.00 H new ATOM 0 HG23 THR A 421 19.666 0.350 15.517 1.00 0.00 H new ATOM 320 N ALA A 422 20.687 2.705 13.137 1.00 0.00 N ATOM 321 CA ALA A 422 20.657 4.151 13.269 1.00 0.00 C ATOM 322 C ALA A 422 19.448 4.558 14.113 1.00 0.00 C ATOM 323 O ALA A 422 18.306 4.304 13.731 1.00 0.00 O ATOM 324 CB ALA A 422 20.639 4.790 11.879 1.00 0.00 C ATOM 0 H ALA A 422 19.921 2.311 12.591 1.00 0.00 H new ATOM 0 HA ALA A 422 21.551 4.508 13.781 1.00 0.00 H new ATOM 0 HB1 ALA A 422 20.616 5.875 11.978 1.00 0.00 H new ATOM 0 HB2 ALA A 422 21.533 4.494 11.331 1.00 0.00 H new ATOM 0 HB3 ALA A 422 19.754 4.457 11.337 1.00 0.00 H new ATOM 330 N THR A 423 19.739 5.182 15.245 1.00 0.00 N ATOM 331 CA THR A 423 18.689 5.626 16.146 1.00 0.00 C ATOM 332 C THR A 423 18.714 7.150 16.285 1.00 0.00 C ATOM 333 O THR A 423 19.463 7.690 17.098 1.00 0.00 O ATOM 334 CB THR A 423 18.866 4.892 17.476 1.00 0.00 C ATOM 335 OG1 THR A 423 20.231 5.120 17.820 1.00 0.00 O ATOM 336 CG2 THR A 423 18.770 3.372 17.324 1.00 0.00 C ATOM 0 H THR A 423 20.687 5.391 15.559 1.00 0.00 H new ATOM 0 HA THR A 423 17.702 5.383 15.753 1.00 0.00 H new ATOM 0 HB THR A 423 18.110 5.235 18.182 1.00 0.00 H new ATOM 0 HG1 THR A 423 20.446 6.068 17.694 1.00 0.00 H new ATOM 0 HG21 THR A 423 18.903 2.900 18.297 1.00 0.00 H new ATOM 0 HG22 THR A 423 17.792 3.108 16.923 1.00 0.00 H new ATOM 0 HG23 THR A 423 19.547 3.025 16.643 1.00 0.00 H new ATOM 344 N ASP A 424 17.887 7.799 15.479 1.00 0.00 N ATOM 345 CA ASP A 424 17.805 9.250 15.502 1.00 0.00 C ATOM 346 C ASP A 424 16.345 9.676 15.340 1.00 0.00 C ATOM 347 O ASP A 424 15.449 8.834 15.300 1.00 0.00 O ATOM 348 CB ASP A 424 18.607 9.865 14.353 1.00 0.00 C ATOM 349 CG ASP A 424 19.140 11.274 14.619 1.00 0.00 C ATOM 350 OD1 ASP A 424 19.459 11.548 15.796 1.00 0.00 O ATOM 351 OD2 ASP A 424 19.216 12.046 13.638 1.00 0.00 O ATOM 0 H ASP A 424 17.268 7.347 14.806 1.00 0.00 H new ATOM 0 HA ASP A 424 18.212 9.596 16.452 1.00 0.00 H new ATOM 0 HB2 ASP A 424 19.449 9.211 14.127 1.00 0.00 H new ATOM 0 HB3 ASP A 424 17.977 9.893 13.464 1.00 0.00 H new ATOM 356 N THR A 425 16.150 10.984 15.252 1.00 0.00 N ATOM 357 CA THR A 425 14.814 11.532 15.096 1.00 0.00 C ATOM 358 C THR A 425 14.392 11.499 13.625 1.00 0.00 C ATOM 359 O THR A 425 13.290 11.925 13.282 1.00 0.00 O ATOM 360 CB THR A 425 14.806 12.938 15.699 1.00 0.00 C ATOM 361 OG1 THR A 425 13.424 13.228 15.887 1.00 0.00 O ATOM 362 CG2 THR A 425 15.278 14.003 14.706 1.00 0.00 C ATOM 0 H THR A 425 16.895 11.680 15.286 1.00 0.00 H new ATOM 0 HA THR A 425 14.076 10.931 15.627 1.00 0.00 H new ATOM 0 HB THR A 425 15.443 12.957 16.583 1.00 0.00 H new ATOM 0 HG1 THR A 425 12.919 12.938 15.099 1.00 0.00 H new ATOM 0 HG21 THR A 425 15.253 14.982 15.184 1.00 0.00 H new ATOM 0 HG22 THR A 425 16.297 13.779 14.389 1.00 0.00 H new ATOM 0 HG23 THR A 425 14.620 14.007 13.837 1.00 0.00 H new ATOM 370 N ASP A 426 15.291 10.990 12.796 1.00 0.00 N ATOM 371 CA ASP A 426 15.026 10.896 11.371 1.00 0.00 C ATOM 372 C ASP A 426 16.177 10.151 10.691 1.00 0.00 C ATOM 373 O ASP A 426 16.648 10.563 9.632 1.00 0.00 O ATOM 374 CB ASP A 426 14.922 12.284 10.737 1.00 0.00 C ATOM 375 CG ASP A 426 13.930 12.393 9.577 1.00 0.00 C ATOM 376 OD1 ASP A 426 12.773 11.966 9.778 1.00 0.00 O ATOM 377 OD2 ASP A 426 14.352 12.900 8.516 1.00 0.00 O ATOM 0 H ASP A 426 16.204 10.638 13.084 1.00 0.00 H new ATOM 0 HA ASP A 426 14.082 10.367 11.238 1.00 0.00 H new ATOM 0 HB2 ASP A 426 14.635 12.999 11.509 1.00 0.00 H new ATOM 0 HB3 ASP A 426 15.909 12.579 10.380 1.00 0.00 H new ATOM 382 N GLU A 427 16.597 9.067 11.327 1.00 0.00 N ATOM 383 CA GLU A 427 17.683 8.262 10.797 1.00 0.00 C ATOM 384 C GLU A 427 17.131 7.142 9.912 1.00 0.00 C ATOM 385 O GLU A 427 15.923 6.914 9.876 1.00 0.00 O ATOM 386 CB GLU A 427 18.546 7.693 11.926 1.00 0.00 C ATOM 387 CG GLU A 427 19.980 8.219 11.838 1.00 0.00 C ATOM 388 CD GLU A 427 20.547 8.032 10.429 1.00 0.00 C ATOM 389 OE1 GLU A 427 20.449 6.893 9.924 1.00 0.00 O ATOM 390 OE2 GLU A 427 21.066 9.033 9.889 1.00 0.00 O ATOM 0 H GLU A 427 16.204 8.728 12.205 1.00 0.00 H new ATOM 0 HA GLU A 427 18.318 8.902 10.185 1.00 0.00 H new ATOM 0 HB2 GLU A 427 18.114 7.963 12.890 1.00 0.00 H new ATOM 0 HB3 GLU A 427 18.550 6.604 11.872 1.00 0.00 H new ATOM 0 HG2 GLU A 427 20.001 9.276 12.105 1.00 0.00 H new ATOM 0 HG3 GLU A 427 20.608 7.696 12.559 1.00 0.00 H new ATOM 397 N LEU A 428 18.043 6.474 9.220 1.00 0.00 N ATOM 398 CA LEU A 428 17.662 5.384 8.338 1.00 0.00 C ATOM 399 C LEU A 428 18.379 4.105 8.776 1.00 0.00 C ATOM 400 O LEU A 428 19.603 4.020 8.702 1.00 0.00 O ATOM 401 CB LEU A 428 17.917 5.763 6.878 1.00 0.00 C ATOM 402 CG LEU A 428 16.962 5.153 5.850 1.00 0.00 C ATOM 403 CD1 LEU A 428 15.516 5.563 6.133 1.00 0.00 C ATOM 404 CD2 LEU A 428 17.390 5.508 4.425 1.00 0.00 C ATOM 0 H LEU A 428 19.044 6.667 9.252 1.00 0.00 H new ATOM 0 HA LEU A 428 16.592 5.191 8.411 1.00 0.00 H new ATOM 0 HB2 LEU A 428 17.868 6.848 6.791 1.00 0.00 H new ATOM 0 HB3 LEU A 428 18.934 5.469 6.619 1.00 0.00 H new ATOM 0 HG LEU A 428 17.012 4.068 5.940 1.00 0.00 H new ATOM 0 HD11 LEU A 428 14.858 5.116 5.388 1.00 0.00 H new ATOM 0 HD12 LEU A 428 15.227 5.217 7.126 1.00 0.00 H new ATOM 0 HD13 LEU A 428 15.430 6.649 6.088 1.00 0.00 H new ATOM 0 HD21 LEU A 428 16.694 5.062 3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 428 17.388 6.591 4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 428 18.393 5.124 4.240 1.00 0.00 H new ATOM 416 N GLN A 429 17.584 3.143 9.221 1.00 0.00 N ATOM 417 CA GLN A 429 18.128 1.873 9.671 1.00 0.00 C ATOM 418 C GLN A 429 18.266 0.908 8.492 1.00 0.00 C ATOM 419 O GLN A 429 17.336 0.749 7.702 1.00 0.00 O ATOM 420 CB GLN A 429 17.262 1.267 10.777 1.00 0.00 C ATOM 421 CG GLN A 429 18.080 0.319 11.657 1.00 0.00 C ATOM 422 CD GLN A 429 17.529 0.284 13.084 1.00 0.00 C ATOM 423 OE1 GLN A 429 17.015 -0.718 13.554 1.00 0.00 O ATOM 424 NE2 GLN A 429 17.665 1.430 13.745 1.00 0.00 N ATOM 0 H GLN A 429 16.568 3.217 9.280 1.00 0.00 H new ATOM 0 HA GLN A 429 19.119 2.051 10.088 1.00 0.00 H new ATOM 0 HB2 GLN A 429 16.839 2.063 11.390 1.00 0.00 H new ATOM 0 HB3 GLN A 429 16.426 0.727 10.334 1.00 0.00 H new ATOM 0 HG2 GLN A 429 18.062 -0.684 11.232 1.00 0.00 H new ATOM 0 HG3 GLN A 429 19.122 0.640 11.673 1.00 0.00 H new ATOM 0 HE21 GLN A 429 18.105 2.231 13.292 1.00 0.00 H new ATOM 0 HE22 GLN A 429 17.329 1.508 14.705 1.00 0.00 H new ATOM 433 N LEU A 430 19.434 0.288 8.410 1.00 0.00 N ATOM 434 CA LEU A 430 19.706 -0.658 7.340 1.00 0.00 C ATOM 435 C LEU A 430 20.153 -1.990 7.945 1.00 0.00 C ATOM 436 O LEU A 430 20.719 -2.022 9.036 1.00 0.00 O ATOM 437 CB LEU A 430 20.707 -0.067 6.345 1.00 0.00 C ATOM 438 CG LEU A 430 20.108 0.727 5.182 1.00 0.00 C ATOM 439 CD1 LEU A 430 20.282 2.231 5.399 1.00 0.00 C ATOM 440 CD2 LEU A 430 20.694 0.269 3.845 1.00 0.00 C ATOM 0 H LEU A 430 20.203 0.422 9.067 1.00 0.00 H new ATOM 0 HA LEU A 430 18.801 -0.856 6.766 1.00 0.00 H new ATOM 0 HB2 LEU A 430 21.389 0.585 6.890 1.00 0.00 H new ATOM 0 HB3 LEU A 430 21.304 -0.881 5.934 1.00 0.00 H new ATOM 0 HG LEU A 430 19.037 0.528 5.148 1.00 0.00 H new ATOM 0 HD11 LEU A 430 19.848 2.773 4.558 1.00 0.00 H new ATOM 0 HD12 LEU A 430 19.779 2.526 6.320 1.00 0.00 H new ATOM 0 HD13 LEU A 430 21.343 2.467 5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 430 20.251 0.849 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 430 21.774 0.419 3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 430 20.475 -0.788 3.695 1.00 0.00 H new ATOM 452 N LYS A 431 19.883 -3.058 7.208 1.00 0.00 N ATOM 453 CA LYS A 431 20.250 -4.390 7.658 1.00 0.00 C ATOM 454 C LYS A 431 21.020 -5.105 6.546 1.00 0.00 C ATOM 455 O LYS A 431 20.619 -5.064 5.384 1.00 0.00 O ATOM 456 CB LYS A 431 19.014 -5.153 8.139 1.00 0.00 C ATOM 457 CG LYS A 431 18.187 -5.658 6.956 1.00 0.00 C ATOM 458 CD LYS A 431 16.714 -5.273 7.112 1.00 0.00 C ATOM 459 CE LYS A 431 15.971 -5.394 5.780 1.00 0.00 C ATOM 460 NZ LYS A 431 14.822 -6.318 5.910 1.00 0.00 N ATOM 0 H LYS A 431 19.414 -3.028 6.302 1.00 0.00 H new ATOM 0 HA LYS A 431 20.915 -4.331 8.520 1.00 0.00 H new ATOM 0 HB2 LYS A 431 19.321 -5.995 8.759 1.00 0.00 H new ATOM 0 HB3 LYS A 431 18.402 -4.503 8.764 1.00 0.00 H new ATOM 0 HG2 LYS A 431 18.579 -5.240 6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 431 18.277 -6.742 6.881 1.00 0.00 H new ATOM 0 HD2 LYS A 431 16.243 -5.917 7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 431 16.639 -4.251 7.483 1.00 0.00 H new ATOM 0 HE2 LYS A 431 15.621 -4.412 5.461 1.00 0.00 H new ATOM 0 HE3 LYS A 431 16.651 -5.756 5.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 431 14.329 -6.389 4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 431 15.163 -7.259 6.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 431 14.166 -5.956 6.631 1.00 0.00 H new ATOM 474 N ALA A 432 22.111 -5.743 6.941 1.00 0.00 N ATOM 475 CA ALA A 432 22.941 -6.466 5.992 1.00 0.00 C ATOM 476 C ALA A 432 22.044 -7.172 4.973 1.00 0.00 C ATOM 477 O ALA A 432 21.521 -8.252 5.244 1.00 0.00 O ATOM 478 CB ALA A 432 23.848 -7.441 6.745 1.00 0.00 C ATOM 0 H ALA A 432 22.440 -5.775 7.906 1.00 0.00 H new ATOM 0 HA ALA A 432 23.586 -5.779 5.444 1.00 0.00 H new ATOM 0 HB1 ALA A 432 24.470 -7.983 6.033 1.00 0.00 H new ATOM 0 HB2 ALA A 432 24.485 -6.887 7.435 1.00 0.00 H new ATOM 0 HB3 ALA A 432 23.236 -8.149 7.305 1.00 0.00 H new ATOM 484 N GLY A 433 21.896 -6.535 3.821 1.00 0.00 N ATOM 485 CA GLY A 433 21.072 -7.088 2.760 1.00 0.00 C ATOM 486 C GLY A 433 19.706 -6.400 2.710 1.00 0.00 C ATOM 487 O GLY A 433 18.673 -7.066 2.672 1.00 0.00 O ATOM 0 H GLY A 433 22.333 -5.641 3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 433 21.578 -6.969 1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 433 20.938 -8.158 2.919 1.00 0.00 H new ATOM 491 N ASP A 434 19.746 -5.076 2.713 1.00 0.00 N ATOM 492 CA ASP A 434 18.524 -4.291 2.669 1.00 0.00 C ATOM 493 C ASP A 434 18.446 -3.553 1.331 1.00 0.00 C ATOM 494 O ASP A 434 19.421 -3.512 0.582 1.00 0.00 O ATOM 495 CB ASP A 434 18.500 -3.246 3.787 1.00 0.00 C ATOM 496 CG ASP A 434 17.276 -2.329 3.788 1.00 0.00 C ATOM 497 OD1 ASP A 434 16.154 -2.880 3.794 1.00 0.00 O ATOM 498 OD2 ASP A 434 17.489 -1.097 3.784 1.00 0.00 O ATOM 0 H ASP A 434 20.605 -4.527 2.745 1.00 0.00 H new ATOM 0 HA ASP A 434 17.681 -4.971 2.793 1.00 0.00 H new ATOM 0 HB2 ASP A 434 18.550 -3.761 4.746 1.00 0.00 H new ATOM 0 HB3 ASP A 434 19.396 -2.631 3.708 1.00 0.00 H new ATOM 503 N VAL A 435 17.275 -2.989 1.070 1.00 0.00 N ATOM 504 CA VAL A 435 17.057 -2.255 -0.165 1.00 0.00 C ATOM 505 C VAL A 435 16.715 -0.801 0.165 1.00 0.00 C ATOM 506 O VAL A 435 15.758 -0.534 0.891 1.00 0.00 O ATOM 507 CB VAL A 435 15.979 -2.948 -1.001 1.00 0.00 C ATOM 508 CG1 VAL A 435 16.526 -4.216 -1.659 1.00 0.00 C ATOM 509 CG2 VAL A 435 14.743 -3.258 -0.155 1.00 0.00 C ATOM 0 H VAL A 435 16.468 -3.026 1.693 1.00 0.00 H new ATOM 0 HA VAL A 435 17.964 -2.246 -0.770 1.00 0.00 H new ATOM 0 HB VAL A 435 15.678 -2.263 -1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 435 15.740 -4.689 -2.247 1.00 0.00 H new ATOM 0 HG12 VAL A 435 17.360 -3.957 -2.311 1.00 0.00 H new ATOM 0 HG13 VAL A 435 16.868 -4.907 -0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 435 13.993 -3.750 -0.774 1.00 0.00 H new ATOM 0 HG22 VAL A 435 15.022 -3.915 0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 435 14.333 -2.330 0.243 1.00 0.00 H new ATOM 519 N VAL A 436 17.515 0.101 -0.384 1.00 0.00 N ATOM 520 CA VAL A 436 17.309 1.521 -0.157 1.00 0.00 C ATOM 521 C VAL A 436 17.415 2.267 -1.489 1.00 0.00 C ATOM 522 O VAL A 436 18.187 1.876 -2.364 1.00 0.00 O ATOM 523 CB VAL A 436 18.297 2.032 0.894 1.00 0.00 C ATOM 524 CG1 VAL A 436 18.314 3.562 0.933 1.00 0.00 C ATOM 525 CG2 VAL A 436 17.979 1.452 2.273 1.00 0.00 C ATOM 0 H VAL A 436 18.307 -0.124 -0.986 1.00 0.00 H new ATOM 0 HA VAL A 436 16.310 1.703 0.239 1.00 0.00 H new ATOM 0 HB VAL A 436 19.293 1.693 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 436 19.024 3.899 1.688 1.00 0.00 H new ATOM 0 HG12 VAL A 436 18.611 3.948 -0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 436 17.319 3.931 1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 436 18.696 1.831 3.001 1.00 0.00 H new ATOM 0 HG22 VAL A 436 16.972 1.746 2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 436 18.042 0.365 2.234 1.00 0.00 H new ATOM 535 N LEU A 437 16.628 3.327 -1.601 1.00 0.00 N ATOM 536 CA LEU A 437 16.624 4.131 -2.812 1.00 0.00 C ATOM 537 C LEU A 437 17.254 5.493 -2.517 1.00 0.00 C ATOM 538 O LEU A 437 16.883 6.156 -1.549 1.00 0.00 O ATOM 539 CB LEU A 437 15.211 4.219 -3.391 1.00 0.00 C ATOM 540 CG LEU A 437 14.123 3.462 -2.626 1.00 0.00 C ATOM 541 CD1 LEU A 437 12.729 3.879 -3.098 1.00 0.00 C ATOM 542 CD2 LEU A 437 14.334 1.950 -2.726 1.00 0.00 C ATOM 0 H LEU A 437 15.989 3.648 -0.874 1.00 0.00 H new ATOM 0 HA LEU A 437 17.232 3.660 -3.585 1.00 0.00 H new ATOM 0 HB2 LEU A 437 14.926 5.270 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 437 15.235 3.844 -4.414 1.00 0.00 H new ATOM 0 HG LEU A 437 14.198 3.729 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 437 11.975 3.326 -2.538 1.00 0.00 H new ATOM 0 HD12 LEU A 437 12.593 4.948 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 437 12.624 3.661 -4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 437 13.547 1.436 -2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 437 14.301 1.646 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 437 15.304 1.689 -2.303 1.00 0.00 H new ATOM 554 N VAL A 438 18.196 5.871 -3.368 1.00 0.00 N ATOM 555 CA VAL A 438 18.882 7.142 -3.211 1.00 0.00 C ATOM 556 C VAL A 438 17.978 8.269 -3.715 1.00 0.00 C ATOM 557 O VAL A 438 17.569 8.270 -4.875 1.00 0.00 O ATOM 558 CB VAL A 438 20.236 7.098 -3.922 1.00 0.00 C ATOM 559 CG1 VAL A 438 21.010 8.400 -3.707 1.00 0.00 C ATOM 560 CG2 VAL A 438 21.056 5.890 -3.465 1.00 0.00 C ATOM 0 H VAL A 438 18.501 5.319 -4.170 1.00 0.00 H new ATOM 0 HA VAL A 438 19.090 7.337 -2.159 1.00 0.00 H new ATOM 0 HB VAL A 438 20.050 6.991 -4.991 1.00 0.00 H new ATOM 0 HG11 VAL A 438 21.969 8.343 -4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 438 20.434 9.236 -4.104 1.00 0.00 H new ATOM 0 HG13 VAL A 438 21.180 8.551 -2.641 1.00 0.00 H new ATOM 0 HG21 VAL A 438 22.014 5.882 -3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 438 21.228 5.952 -2.390 1.00 0.00 H new ATOM 0 HG23 VAL A 438 20.512 4.974 -3.693 1.00 0.00 H new ATOM 570 N ILE A 439 17.694 9.202 -2.818 1.00 0.00 N ATOM 571 CA ILE A 439 16.846 10.333 -3.157 1.00 0.00 C ATOM 572 C ILE A 439 17.544 11.630 -2.743 1.00 0.00 C ATOM 573 O ILE A 439 18.356 11.635 -1.820 1.00 0.00 O ATOM 574 CB ILE A 439 15.454 10.161 -2.546 1.00 0.00 C ATOM 575 CG1 ILE A 439 15.505 10.289 -1.022 1.00 0.00 C ATOM 576 CG2 ILE A 439 14.820 8.841 -2.989 1.00 0.00 C ATOM 577 CD1 ILE A 439 15.638 8.916 -0.360 1.00 0.00 C ATOM 0 H ILE A 439 18.036 9.198 -1.857 1.00 0.00 H new ATOM 0 HA ILE A 439 16.691 10.384 -4.235 1.00 0.00 H new ATOM 0 HB ILE A 439 14.817 10.964 -2.916 1.00 0.00 H new ATOM 0 HG12 ILE A 439 16.347 10.918 -0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 439 14.601 10.783 -0.665 1.00 0.00 H new ATOM 0 HG21 ILE A 439 13.831 8.744 -2.541 1.00 0.00 H new ATOM 0 HG22 ILE A 439 14.729 8.828 -4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 439 15.448 8.010 -2.667 1.00 0.00 H new ATOM 0 HD11 ILE A 439 15.672 9.036 0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 439 14.782 8.297 -0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 439 16.555 8.435 -0.701 1.00 0.00 H new ATOM 589 N PRO A 440 17.192 12.727 -3.465 1.00 0.00 N ATOM 590 CA PRO A 440 17.775 14.028 -3.182 1.00 0.00 C ATOM 591 C PRO A 440 17.178 14.631 -1.909 1.00 0.00 C ATOM 592 O PRO A 440 15.982 14.911 -1.852 1.00 0.00 O ATOM 593 CB PRO A 440 17.496 14.862 -4.422 1.00 0.00 C ATOM 594 CG PRO A 440 16.371 14.152 -5.157 1.00 0.00 C ATOM 595 CD PRO A 440 16.233 12.759 -4.565 1.00 0.00 C ATOM 0 HA PRO A 440 18.846 13.976 -2.986 1.00 0.00 H new ATOM 0 HB2 PRO A 440 17.207 15.878 -4.153 1.00 0.00 H new ATOM 0 HB3 PRO A 440 18.384 14.939 -5.049 1.00 0.00 H new ATOM 0 HG2 PRO A 440 15.438 14.705 -5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 440 16.589 14.094 -6.223 1.00 0.00 H new ATOM 0 HD2 PRO A 440 15.218 12.578 -4.211 1.00 0.00 H new ATOM 0 HD3 PRO A 440 16.454 11.990 -5.306 1.00 0.00 H new ATOM 603 N PHE A 441 18.040 14.814 -0.919 1.00 0.00 N ATOM 604 CA PHE A 441 17.613 15.379 0.350 1.00 0.00 C ATOM 605 C PHE A 441 17.039 16.784 0.159 1.00 0.00 C ATOM 606 O PHE A 441 16.865 17.239 -0.971 1.00 0.00 O ATOM 607 CB PHE A 441 18.853 15.464 1.241 1.00 0.00 C ATOM 608 CG PHE A 441 20.134 15.838 0.492 1.00 0.00 C ATOM 609 CD1 PHE A 441 20.070 16.636 -0.608 1.00 0.00 C ATOM 610 CD2 PHE A 441 21.336 15.373 0.926 1.00 0.00 C ATOM 611 CE1 PHE A 441 21.258 16.983 -1.303 1.00 0.00 C ATOM 612 CE2 PHE A 441 22.524 15.720 0.230 1.00 0.00 C ATOM 613 CZ PHE A 441 22.460 16.518 -0.870 1.00 0.00 C ATOM 0 H PHE A 441 19.032 14.581 -0.970 1.00 0.00 H new ATOM 0 HA PHE A 441 16.836 14.756 0.793 1.00 0.00 H new ATOM 0 HB2 PHE A 441 18.675 16.200 2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 441 19.000 14.503 1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 441 19.115 17.005 -0.952 1.00 0.00 H new ATOM 0 HD2 PHE A 441 21.387 14.740 1.800 1.00 0.00 H new ATOM 0 HE1 PHE A 441 21.207 17.617 -2.176 1.00 0.00 H new ATOM 0 HE2 PHE A 441 23.479 15.350 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 441 23.364 16.782 -1.399 1.00 0.00 H new ATOM 623 N GLN A 442 16.761 17.433 1.280 1.00 0.00 N ATOM 624 CA GLN A 442 16.210 18.777 1.250 1.00 0.00 C ATOM 625 C GLN A 442 17.322 19.801 1.014 1.00 0.00 C ATOM 626 O GLN A 442 17.059 20.919 0.574 1.00 0.00 O ATOM 627 CB GLN A 442 15.446 19.085 2.540 1.00 0.00 C ATOM 628 CG GLN A 442 16.379 19.051 3.752 1.00 0.00 C ATOM 629 CD GLN A 442 16.096 17.829 4.627 1.00 0.00 C ATOM 630 OE1 GLN A 442 14.996 17.621 5.110 1.00 0.00 O ATOM 631 NE2 GLN A 442 17.149 17.035 4.804 1.00 0.00 N ATOM 0 H GLN A 442 16.907 17.053 2.215 1.00 0.00 H new ATOM 0 HA GLN A 442 15.503 18.841 0.423 1.00 0.00 H new ATOM 0 HB2 GLN A 442 14.978 20.067 2.464 1.00 0.00 H new ATOM 0 HB3 GLN A 442 14.644 18.359 2.674 1.00 0.00 H new ATOM 0 HG2 GLN A 442 17.416 19.030 3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 442 16.252 19.961 4.339 1.00 0.00 H new ATOM 0 HE21 GLN A 442 18.042 17.268 4.370 1.00 0.00 H new ATOM 0 HE22 GLN A 442 17.063 16.193 5.373 1.00 0.00 H new ATOM 640 N ASN A 443 18.542 19.383 1.317 1.00 0.00 N ATOM 641 CA ASN A 443 19.696 20.249 1.144 1.00 0.00 C ATOM 642 C ASN A 443 20.972 19.459 1.440 1.00 0.00 C ATOM 643 O ASN A 443 20.967 18.557 2.276 1.00 0.00 O ATOM 644 CB ASN A 443 19.642 21.437 2.106 1.00 0.00 C ATOM 645 CG ASN A 443 19.601 22.762 1.341 1.00 0.00 C ATOM 646 OD1 ASN A 443 20.727 23.465 1.417 1.00 0.00 O flip ATOM 647 ND2 ASN A 443 18.613 23.121 0.722 1.00 0.00 N flip ATOM 0 H ASN A 443 18.757 18.455 1.682 1.00 0.00 H new ATOM 0 HA ASN A 443 19.691 20.615 0.117 1.00 0.00 H new ATOM 0 HB2 ASN A 443 18.762 21.354 2.743 1.00 0.00 H new ATOM 0 HB3 ASN A 443 20.513 21.418 2.761 1.00 0.00 H new ATOM 0 HD21 ASN A 443 17.780 22.532 0.705 1.00 0.00 H new ATOM 0 HD22 ASN A 443 18.620 24.010 0.222 1.00 0.00 H new ATOM 654 N PRO A 444 22.061 19.835 0.718 1.00 0.00 N ATOM 655 CA PRO A 444 23.342 19.172 0.895 1.00 0.00 C ATOM 656 C PRO A 444 24.011 19.610 2.200 1.00 0.00 C ATOM 657 O PRO A 444 24.935 18.954 2.678 1.00 0.00 O ATOM 658 CB PRO A 444 24.149 19.539 -0.339 1.00 0.00 C ATOM 659 CG PRO A 444 23.470 20.763 -0.932 1.00 0.00 C ATOM 660 CD PRO A 444 22.103 20.899 -0.281 1.00 0.00 C ATOM 0 HA PRO A 444 23.247 18.090 0.984 1.00 0.00 H new ATOM 0 HB2 PRO A 444 25.185 19.755 -0.078 1.00 0.00 H new ATOM 0 HB3 PRO A 444 24.165 18.716 -1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 444 24.069 21.656 -0.753 1.00 0.00 H new ATOM 0 HG3 PRO A 444 23.370 20.658 -2.012 1.00 0.00 H new ATOM 0 HD2 PRO A 444 21.979 21.879 0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 444 21.303 20.787 -1.013 1.00 0.00 H new ATOM 668 N GLU A 445 23.517 20.715 2.738 1.00 0.00 N ATOM 669 CA GLU A 445 24.056 21.248 3.978 1.00 0.00 C ATOM 670 C GLU A 445 23.622 20.381 5.162 1.00 0.00 C ATOM 671 O GLU A 445 24.211 20.455 6.239 1.00 0.00 O ATOM 672 CB GLU A 445 23.630 22.704 4.180 1.00 0.00 C ATOM 673 CG GLU A 445 24.105 23.580 3.019 1.00 0.00 C ATOM 674 CD GLU A 445 25.322 24.415 3.424 1.00 0.00 C ATOM 675 OE1 GLU A 445 25.100 25.481 4.038 1.00 0.00 O ATOM 676 OE2 GLU A 445 26.447 23.967 3.112 1.00 0.00 O ATOM 0 H GLU A 445 22.750 21.256 2.339 1.00 0.00 H new ATOM 0 HA GLU A 445 25.144 21.227 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 445 22.545 22.761 4.263 1.00 0.00 H new ATOM 0 HB3 GLU A 445 24.041 23.081 5.116 1.00 0.00 H new ATOM 0 HG2 GLU A 445 24.358 22.952 2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 445 23.297 24.239 2.702 1.00 0.00 H new ATOM 683 N GLU A 446 22.596 19.579 4.921 1.00 0.00 N ATOM 684 CA GLU A 446 22.076 18.698 5.954 1.00 0.00 C ATOM 685 C GLU A 446 22.688 17.303 5.818 1.00 0.00 C ATOM 686 O GLU A 446 22.532 16.464 6.705 1.00 0.00 O ATOM 687 CB GLU A 446 20.548 18.635 5.902 1.00 0.00 C ATOM 688 CG GLU A 446 19.940 20.038 5.912 1.00 0.00 C ATOM 689 CD GLU A 446 19.556 20.461 7.331 1.00 0.00 C ATOM 690 OE1 GLU A 446 18.983 19.607 8.042 1.00 0.00 O ATOM 691 OE2 GLU A 446 19.845 21.627 7.674 1.00 0.00 O ATOM 0 H GLU A 446 22.110 19.520 4.026 1.00 0.00 H new ATOM 0 HA GLU A 446 22.357 19.103 6.926 1.00 0.00 H new ATOM 0 HB2 GLU A 446 20.233 18.105 5.003 1.00 0.00 H new ATOM 0 HB3 GLU A 446 20.175 18.067 6.754 1.00 0.00 H new ATOM 0 HG2 GLU A 446 20.654 20.750 5.497 1.00 0.00 H new ATOM 0 HG3 GLU A 446 19.058 20.060 5.271 1.00 0.00 H new ATOM 698 N GLN A 447 23.372 17.097 4.702 1.00 0.00 N ATOM 699 CA GLN A 447 24.008 15.817 4.440 1.00 0.00 C ATOM 700 C GLN A 447 25.452 15.829 4.944 1.00 0.00 C ATOM 701 O GLN A 447 26.079 16.884 5.019 1.00 0.00 O ATOM 702 CB GLN A 447 23.950 15.471 2.950 1.00 0.00 C ATOM 703 CG GLN A 447 23.929 13.956 2.739 1.00 0.00 C ATOM 704 CD GLN A 447 24.780 13.559 1.532 1.00 0.00 C ATOM 705 OE1 GLN A 447 24.283 13.282 0.453 1.00 0.00 O ATOM 706 NE2 GLN A 447 26.088 13.546 1.773 1.00 0.00 N ATOM 0 H GLN A 447 23.500 17.795 3.969 1.00 0.00 H new ATOM 0 HA GLN A 447 23.462 15.044 4.981 1.00 0.00 H new ATOM 0 HB2 GLN A 447 23.061 15.916 2.504 1.00 0.00 H new ATOM 0 HB3 GLN A 447 24.812 15.901 2.439 1.00 0.00 H new ATOM 0 HG2 GLN A 447 24.303 13.456 3.632 1.00 0.00 H new ATOM 0 HG3 GLN A 447 22.903 13.620 2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 447 26.438 13.789 2.700 1.00 0.00 H new ATOM 0 HE22 GLN A 447 26.741 13.293 1.031 1.00 0.00 H new ATOM 715 N ASP A 448 25.939 14.642 5.277 1.00 0.00 N ATOM 716 CA ASP A 448 27.297 14.503 5.772 1.00 0.00 C ATOM 717 C ASP A 448 28.144 13.774 4.727 1.00 0.00 C ATOM 718 O ASP A 448 27.613 13.248 3.750 1.00 0.00 O ATOM 719 CB ASP A 448 27.332 13.683 7.064 1.00 0.00 C ATOM 720 CG ASP A 448 28.709 13.568 7.721 1.00 0.00 C ATOM 721 OD1 ASP A 448 29.466 12.668 7.298 1.00 0.00 O ATOM 722 OD2 ASP A 448 28.973 14.383 8.631 1.00 0.00 O ATOM 0 H ASP A 448 25.417 13.768 5.213 1.00 0.00 H new ATOM 0 HA ASP A 448 27.688 15.501 5.968 1.00 0.00 H new ATOM 0 HB2 ASP A 448 26.641 14.130 7.779 1.00 0.00 H new ATOM 0 HB3 ASP A 448 26.964 12.680 6.850 1.00 0.00 H new ATOM 727 N GLU A 449 29.447 13.766 4.968 1.00 0.00 N ATOM 728 CA GLU A 449 30.372 13.111 4.060 1.00 0.00 C ATOM 729 C GLU A 449 30.429 11.610 4.351 1.00 0.00 C ATOM 730 O GLU A 449 30.875 11.198 5.420 1.00 0.00 O ATOM 731 CB GLU A 449 31.765 13.739 4.148 1.00 0.00 C ATOM 732 CG GLU A 449 32.067 14.578 2.905 1.00 0.00 C ATOM 733 CD GLU A 449 33.217 15.553 3.168 1.00 0.00 C ATOM 734 OE1 GLU A 449 34.288 15.067 3.590 1.00 0.00 O ATOM 735 OE2 GLU A 449 32.998 16.763 2.941 1.00 0.00 O ATOM 0 H GLU A 449 29.884 14.203 5.780 1.00 0.00 H new ATOM 0 HA GLU A 449 30.010 13.251 3.041 1.00 0.00 H new ATOM 0 HB2 GLU A 449 31.830 14.365 5.038 1.00 0.00 H new ATOM 0 HB3 GLU A 449 32.515 12.955 4.253 1.00 0.00 H new ATOM 0 HG2 GLU A 449 32.324 13.922 2.073 1.00 0.00 H new ATOM 0 HG3 GLU A 449 31.176 15.132 2.610 1.00 0.00 H new ATOM 742 N GLY A 450 29.969 10.834 3.380 1.00 0.00 N ATOM 743 CA GLY A 450 29.962 9.387 3.519 1.00 0.00 C ATOM 744 C GLY A 450 28.539 8.864 3.727 1.00 0.00 C ATOM 745 O GLY A 450 28.276 7.678 3.534 1.00 0.00 O ATOM 0 H GLY A 450 29.599 11.180 2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 450 30.395 8.930 2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 450 30.587 9.096 4.363 1.00 0.00 H new ATOM 749 N TRP A 451 27.658 9.774 4.116 1.00 0.00 N ATOM 750 CA TRP A 451 26.269 9.419 4.351 1.00 0.00 C ATOM 751 C TRP A 451 25.396 10.328 3.485 1.00 0.00 C ATOM 752 O TRP A 451 25.705 11.505 3.305 1.00 0.00 O ATOM 753 CB TRP A 451 25.927 9.503 5.840 1.00 0.00 C ATOM 754 CG TRP A 451 27.057 9.048 6.766 1.00 0.00 C ATOM 755 CD1 TRP A 451 28.330 9.467 6.781 1.00 0.00 C ATOM 756 CD2 TRP A 451 26.964 8.064 7.817 1.00 0.00 C ATOM 757 NE1 TRP A 451 29.061 8.827 7.761 1.00 0.00 N ATOM 758 CE2 TRP A 451 28.204 7.947 8.411 1.00 0.00 C ATOM 759 CE3 TRP A 451 25.868 7.298 8.251 1.00 0.00 C ATOM 760 CZ2 TRP A 451 28.466 7.073 9.473 1.00 0.00 C ATOM 761 CZ3 TRP A 451 26.146 6.429 9.313 1.00 0.00 C ATOM 762 CH2 TRP A 451 27.389 6.300 9.922 1.00 0.00 C ATOM 0 H TRP A 451 27.879 10.757 4.274 1.00 0.00 H new ATOM 0 HA TRP A 451 26.082 8.383 4.067 1.00 0.00 H new ATOM 0 HB2 TRP A 451 25.664 10.532 6.084 1.00 0.00 H new ATOM 0 HB3 TRP A 451 25.044 8.893 6.034 1.00 0.00 H new ATOM 0 HD1 TRP A 451 28.733 10.212 6.111 1.00 0.00 H new ATOM 0 HE1 TRP A 451 30.049 8.973 7.970 1.00 0.00 H new ATOM 0 HE3 TRP A 451 24.889 7.374 7.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 451 29.446 6.999 9.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 451 25.338 5.816 9.685 1.00 0.00 H new ATOM 0 HH2 TRP A 451 27.523 5.606 10.739 1.00 0.00 H new ATOM 773 N LEU A 452 24.321 9.748 2.971 1.00 0.00 N ATOM 774 CA LEU A 452 23.401 10.491 2.127 1.00 0.00 C ATOM 775 C LEU A 452 21.963 10.177 2.547 1.00 0.00 C ATOM 776 O LEU A 452 21.734 9.299 3.378 1.00 0.00 O ATOM 777 CB LEU A 452 23.684 10.213 0.650 1.00 0.00 C ATOM 778 CG LEU A 452 24.512 8.962 0.350 1.00 0.00 C ATOM 779 CD1 LEU A 452 24.209 8.426 -1.051 1.00 0.00 C ATOM 780 CD2 LEU A 452 26.005 9.232 0.549 1.00 0.00 C ATOM 0 H LEU A 452 24.067 8.772 3.123 1.00 0.00 H new ATOM 0 HA LEU A 452 23.546 11.563 2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 452 22.731 10.128 0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 452 24.201 11.076 0.231 1.00 0.00 H new ATOM 0 HG LEU A 452 24.227 8.186 1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 452 24.811 7.537 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 452 23.152 8.170 -1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 452 24.448 9.189 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 452 26.571 8.327 0.329 1.00 0.00 H new ATOM 0 HD22 LEU A 452 26.323 10.030 -0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 452 26.186 9.532 1.581 1.00 0.00 H new ATOM 792 N MET A 453 21.033 10.911 1.955 1.00 0.00 N ATOM 793 CA MET A 453 19.625 10.721 2.257 1.00 0.00 C ATOM 794 C MET A 453 18.995 9.695 1.313 1.00 0.00 C ATOM 795 O MET A 453 18.890 9.934 0.111 1.00 0.00 O ATOM 796 CB MET A 453 18.890 12.056 2.124 1.00 0.00 C ATOM 797 CG MET A 453 17.375 11.845 2.069 1.00 0.00 C ATOM 798 SD MET A 453 16.563 12.949 3.212 1.00 0.00 S ATOM 799 CE MET A 453 17.189 12.311 4.757 1.00 0.00 C ATOM 0 H MET A 453 21.227 11.639 1.267 1.00 0.00 H new ATOM 0 HA MET A 453 19.539 10.348 3.278 1.00 0.00 H new ATOM 0 HB2 MET A 453 19.141 12.699 2.968 1.00 0.00 H new ATOM 0 HB3 MET A 453 19.222 12.570 1.222 1.00 0.00 H new ATOM 0 HG2 MET A 453 17.011 12.024 1.057 1.00 0.00 H new ATOM 0 HG3 MET A 453 17.134 10.811 2.316 1.00 0.00 H new ATOM 0 HE1 MET A 453 17.350 13.135 5.452 1.00 0.00 H new ATOM 0 HE2 MET A 453 16.467 11.613 5.182 1.00 0.00 H new ATOM 0 HE3 MET A 453 18.133 11.795 4.582 1.00 0.00 H new ATOM 809 N GLY A 454 18.592 8.574 1.893 1.00 0.00 N ATOM 810 CA GLY A 454 17.975 7.511 1.119 1.00 0.00 C ATOM 811 C GLY A 454 16.687 7.023 1.786 1.00 0.00 C ATOM 812 O GLY A 454 16.356 7.450 2.891 1.00 0.00 O ATOM 0 H GLY A 454 18.681 8.379 2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 454 17.755 7.869 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 454 18.673 6.680 1.015 1.00 0.00 H new ATOM 816 N VAL A 455 15.995 6.136 1.086 1.00 0.00 N ATOM 817 CA VAL A 455 14.751 5.586 1.596 1.00 0.00 C ATOM 818 C VAL A 455 14.740 4.071 1.377 1.00 0.00 C ATOM 819 O VAL A 455 15.229 3.585 0.359 1.00 0.00 O ATOM 820 CB VAL A 455 13.560 6.293 0.946 1.00 0.00 C ATOM 821 CG1 VAL A 455 13.549 6.067 -0.568 1.00 0.00 C ATOM 822 CG2 VAL A 455 12.242 5.840 1.577 1.00 0.00 C ATOM 0 H VAL A 455 16.273 5.785 0.170 1.00 0.00 H new ATOM 0 HA VAL A 455 14.668 5.760 2.669 1.00 0.00 H new ATOM 0 HB VAL A 455 13.667 7.363 1.125 1.00 0.00 H new ATOM 0 HG11 VAL A 455 12.693 6.580 -1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 455 14.468 6.461 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 455 13.478 4.999 -0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 455 11.412 6.358 1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 455 12.125 4.765 1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 455 12.249 6.074 2.641 1.00 0.00 H new ATOM 832 N LYS A 456 14.177 3.369 2.349 1.00 0.00 N ATOM 833 CA LYS A 456 14.096 1.920 2.275 1.00 0.00 C ATOM 834 C LYS A 456 12.939 1.525 1.355 1.00 0.00 C ATOM 835 O LYS A 456 12.039 2.325 1.104 1.00 0.00 O ATOM 836 CB LYS A 456 14.000 1.316 3.677 1.00 0.00 C ATOM 837 CG LYS A 456 15.179 0.382 3.954 1.00 0.00 C ATOM 838 CD LYS A 456 15.745 0.614 5.357 1.00 0.00 C ATOM 839 CE LYS A 456 14.697 0.307 6.428 1.00 0.00 C ATOM 840 NZ LYS A 456 14.253 1.554 7.091 1.00 0.00 N ATOM 0 H LYS A 456 13.772 3.776 3.192 1.00 0.00 H new ATOM 0 HA LYS A 456 15.006 1.510 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 456 13.981 2.114 4.420 1.00 0.00 H new ATOM 0 HB3 LYS A 456 13.064 0.766 3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 456 14.857 -0.655 3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 456 15.960 0.546 3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 456 16.621 -0.017 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 456 16.076 1.648 5.453 1.00 0.00 H new ATOM 0 HE2 LYS A 456 13.842 -0.195 5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 456 15.114 -0.377 7.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 456 13.884 1.331 8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 456 15.058 2.206 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 456 13.505 2.001 6.524 1.00 0.00 H new ATOM 854 N GLU A 457 13.001 0.291 0.876 1.00 0.00 N ATOM 855 CA GLU A 457 11.969 -0.220 -0.011 1.00 0.00 C ATOM 856 C GLU A 457 10.601 -0.149 0.670 1.00 0.00 C ATOM 857 O GLU A 457 9.595 0.132 0.020 1.00 0.00 O ATOM 858 CB GLU A 457 12.287 -1.650 -0.454 1.00 0.00 C ATOM 859 CG GLU A 457 11.135 -2.240 -1.270 1.00 0.00 C ATOM 860 CD GLU A 457 11.661 -3.046 -2.459 1.00 0.00 C ATOM 861 OE1 GLU A 457 12.062 -4.207 -2.224 1.00 0.00 O ATOM 862 OE2 GLU A 457 11.650 -2.484 -3.575 1.00 0.00 O ATOM 0 H GLU A 457 13.749 -0.370 1.085 1.00 0.00 H new ATOM 0 HA GLU A 457 11.942 0.405 -0.904 1.00 0.00 H new ATOM 0 HB2 GLU A 457 13.200 -1.655 -1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 457 12.474 -2.273 0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 457 10.525 -2.881 -0.633 1.00 0.00 H new ATOM 0 HG3 GLU A 457 10.489 -1.438 -1.627 1.00 0.00 H new ATOM 869 N SER A 458 10.607 -0.407 1.969 1.00 0.00 N ATOM 870 CA SER A 458 9.379 -0.376 2.744 1.00 0.00 C ATOM 871 C SER A 458 8.819 1.048 2.781 1.00 0.00 C ATOM 872 O SER A 458 7.617 1.250 2.621 1.00 0.00 O ATOM 873 CB SER A 458 9.611 -0.891 4.166 1.00 0.00 C ATOM 874 OG SER A 458 8.690 -1.920 4.518 1.00 0.00 O ATOM 0 H SER A 458 11.444 -0.639 2.505 1.00 0.00 H new ATOM 0 HA SER A 458 8.655 -1.033 2.262 1.00 0.00 H new ATOM 0 HB2 SER A 458 10.629 -1.271 4.253 1.00 0.00 H new ATOM 0 HB3 SER A 458 9.518 -0.065 4.871 1.00 0.00 H new ATOM 0 HG SER A 458 8.872 -2.223 5.432 1.00 0.00 H new ATOM 880 N ASP A 459 9.719 1.998 2.992 1.00 0.00 N ATOM 881 CA ASP A 459 9.330 3.396 3.051 1.00 0.00 C ATOM 882 C ASP A 459 8.686 3.799 1.723 1.00 0.00 C ATOM 883 O ASP A 459 7.784 4.635 1.695 1.00 0.00 O ATOM 884 CB ASP A 459 10.546 4.297 3.278 1.00 0.00 C ATOM 885 CG ASP A 459 10.986 4.434 4.738 1.00 0.00 C ATOM 886 OD1 ASP A 459 10.494 3.627 5.556 1.00 0.00 O ATOM 887 OD2 ASP A 459 11.803 5.342 5.001 1.00 0.00 O ATOM 0 H ASP A 459 10.716 1.826 3.124 1.00 0.00 H new ATOM 0 HA ASP A 459 8.631 3.516 3.879 1.00 0.00 H new ATOM 0 HB2 ASP A 459 11.382 3.907 2.697 1.00 0.00 H new ATOM 0 HB3 ASP A 459 10.322 5.290 2.887 1.00 0.00 H new ATOM 892 N TRP A 460 9.173 3.185 0.655 1.00 0.00 N ATOM 893 CA TRP A 460 8.655 3.469 -0.672 1.00 0.00 C ATOM 894 C TRP A 460 7.136 3.298 -0.634 1.00 0.00 C ATOM 895 O TRP A 460 6.399 4.158 -1.114 1.00 0.00 O ATOM 896 CB TRP A 460 9.330 2.585 -1.724 1.00 0.00 C ATOM 897 CG TRP A 460 9.136 3.071 -3.162 1.00 0.00 C ATOM 898 CD1 TRP A 460 8.168 3.865 -3.641 1.00 0.00 C ATOM 899 CD2 TRP A 460 9.974 2.760 -4.295 1.00 0.00 C ATOM 900 NE1 TRP A 460 8.321 4.088 -4.995 1.00 0.00 N ATOM 901 CE2 TRP A 460 9.454 3.395 -5.405 1.00 0.00 C ATOM 902 CE3 TRP A 460 11.133 1.969 -4.379 1.00 0.00 C ATOM 903 CZ2 TRP A 460 10.027 3.303 -6.679 1.00 0.00 C ATOM 904 CZ3 TRP A 460 11.694 1.888 -5.659 1.00 0.00 C ATOM 905 CH2 TRP A 460 11.183 2.521 -6.787 1.00 0.00 C ATOM 0 H TRP A 460 9.921 2.492 0.682 1.00 0.00 H new ATOM 0 HA TRP A 460 8.882 4.495 -0.963 1.00 0.00 H new ATOM 0 HB2 TRP A 460 10.397 2.533 -1.510 1.00 0.00 H new ATOM 0 HB3 TRP A 460 8.938 1.572 -1.638 1.00 0.00 H new ATOM 0 HD1 TRP A 460 7.369 4.278 -3.043 1.00 0.00 H new ATOM 0 HE1 TRP A 460 7.714 4.657 -5.586 1.00 0.00 H new ATOM 0 HE3 TRP A 460 11.557 1.464 -3.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 460 9.600 3.808 -7.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 460 12.587 1.292 -5.779 1.00 0.00 H new ATOM 0 HH2 TRP A 460 11.676 2.410 -7.742 1.00 0.00 H new ATOM 1075 N ARG A 470 11.789 9.676 5.620 1.00 0.00 N ATOM 1076 CA ARG A 470 13.124 10.053 5.188 1.00 0.00 C ATOM 1077 C ARG A 470 14.147 9.730 6.279 1.00 0.00 C ATOM 1078 O ARG A 470 13.830 9.783 7.467 1.00 0.00 O ATOM 1079 CB ARG A 470 13.195 11.545 4.858 1.00 0.00 C ATOM 1080 CG ARG A 470 12.175 11.917 3.780 1.00 0.00 C ATOM 1081 CD ARG A 470 12.807 12.816 2.715 1.00 0.00 C ATOM 1082 NE ARG A 470 12.257 14.186 2.818 1.00 0.00 N ATOM 1083 CZ ARG A 470 12.614 15.070 3.760 1.00 0.00 C ATOM 1084 NH1 ARG A 470 13.522 14.732 4.686 1.00 0.00 N ATOM 1085 NH2 ARG A 470 12.063 16.291 3.777 1.00 0.00 N ATOM 0 HA ARG A 470 13.355 9.482 4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 470 13.007 12.130 5.759 1.00 0.00 H new ATOM 0 HB3 ARG A 470 14.199 11.798 4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 470 11.787 11.012 3.313 1.00 0.00 H new ATOM 0 HG3 ARG A 470 11.328 12.428 4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 470 13.889 12.839 2.842 1.00 0.00 H new ATOM 0 HD3 ARG A 470 12.612 12.410 1.722 1.00 0.00 H new ATOM 0 HE ARG A 470 11.563 14.476 2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 470 13.941 13.802 4.674 1.00 0.00 H new ATOM 0 HH12 ARG A 470 13.794 15.405 5.403 1.00 0.00 H new ATOM 0 HH21 ARG A 470 11.371 16.548 3.073 1.00 0.00 H new ATOM 0 HH22 ARG A 470 12.335 16.963 4.494 1.00 0.00 H new ATOM 1099 N GLY A 471 15.352 9.402 5.838 1.00 0.00 N ATOM 1100 CA GLY A 471 16.423 9.071 6.763 1.00 0.00 C ATOM 1101 C GLY A 471 17.790 9.209 6.090 1.00 0.00 C ATOM 1102 O GLY A 471 17.875 9.561 4.915 1.00 0.00 O ATOM 0 H GLY A 471 15.611 9.358 4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 471 16.374 9.727 7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 471 16.293 8.051 7.125 1.00 0.00 H new ATOM 1106 N VAL A 472 18.827 8.923 6.865 1.00 0.00 N ATOM 1107 CA VAL A 472 20.186 9.010 6.359 1.00 0.00 C ATOM 1108 C VAL A 472 20.884 7.662 6.549 1.00 0.00 C ATOM 1109 O VAL A 472 20.574 6.925 7.484 1.00 0.00 O ATOM 1110 CB VAL A 472 20.923 10.166 7.038 1.00 0.00 C ATOM 1111 CG1 VAL A 472 22.425 9.883 7.124 1.00 0.00 C ATOM 1112 CG2 VAL A 472 20.655 11.488 6.315 1.00 0.00 C ATOM 0 H VAL A 472 18.753 8.631 7.839 1.00 0.00 H new ATOM 0 HA VAL A 472 20.183 9.226 5.291 1.00 0.00 H new ATOM 0 HB VAL A 472 20.540 10.257 8.054 1.00 0.00 H new ATOM 0 HG11 VAL A 472 22.926 10.720 7.611 1.00 0.00 H new ATOM 0 HG12 VAL A 472 22.592 8.974 7.703 1.00 0.00 H new ATOM 0 HG13 VAL A 472 22.829 9.753 6.120 1.00 0.00 H new ATOM 0 HG21 VAL A 472 21.191 12.293 6.818 1.00 0.00 H new ATOM 0 HG22 VAL A 472 20.997 11.414 5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 472 19.586 11.700 6.328 1.00 0.00 H new ATOM 1122 N PHE A 473 21.813 7.381 5.647 1.00 0.00 N ATOM 1123 CA PHE A 473 22.557 6.134 5.703 1.00 0.00 C ATOM 1124 C PHE A 473 23.925 6.282 5.034 1.00 0.00 C ATOM 1125 O PHE A 473 24.071 7.033 4.071 1.00 0.00 O ATOM 1126 CB PHE A 473 21.739 5.090 4.941 1.00 0.00 C ATOM 1127 CG PHE A 473 21.722 5.298 3.425 1.00 0.00 C ATOM 1128 CD1 PHE A 473 21.058 6.358 2.892 1.00 0.00 C ATOM 1129 CD2 PHE A 473 22.371 4.423 2.611 1.00 0.00 C ATOM 1130 CE1 PHE A 473 21.042 6.552 1.485 1.00 0.00 C ATOM 1131 CE2 PHE A 473 22.355 4.616 1.205 1.00 0.00 C ATOM 1132 CZ PHE A 473 21.691 5.676 0.671 1.00 0.00 C ATOM 0 H PHE A 473 22.067 7.995 4.873 1.00 0.00 H new ATOM 0 HA PHE A 473 22.720 5.844 6.741 1.00 0.00 H new ATOM 0 HB2 PHE A 473 22.141 4.100 5.157 1.00 0.00 H new ATOM 0 HB3 PHE A 473 20.714 5.106 5.311 1.00 0.00 H new ATOM 0 HD1 PHE A 473 20.543 7.053 3.539 1.00 0.00 H new ATOM 0 HD2 PHE A 473 22.899 3.581 3.034 1.00 0.00 H new ATOM 0 HE1 PHE A 473 20.515 7.394 1.062 1.00 0.00 H new ATOM 0 HE2 PHE A 473 22.870 3.921 0.559 1.00 0.00 H new ATOM 0 HZ PHE A 473 21.679 5.822 -0.399 1.00 0.00 H new ATOM 1142 N PRO A 474 24.918 5.533 5.584 1.00 0.00 N ATOM 1143 CA PRO A 474 26.269 5.573 5.050 1.00 0.00 C ATOM 1144 C PRO A 474 26.363 4.795 3.737 1.00 0.00 C ATOM 1145 O PRO A 474 26.160 3.582 3.714 1.00 0.00 O ATOM 1146 CB PRO A 474 27.143 4.992 6.149 1.00 0.00 C ATOM 1147 CG PRO A 474 26.205 4.223 7.065 1.00 0.00 C ATOM 1148 CD PRO A 474 24.782 4.632 6.725 1.00 0.00 C ATOM 0 HA PRO A 474 26.591 6.583 4.795 1.00 0.00 H new ATOM 0 HB2 PRO A 474 27.908 4.336 5.734 1.00 0.00 H new ATOM 0 HB3 PRO A 474 27.661 5.781 6.694 1.00 0.00 H new ATOM 0 HG2 PRO A 474 26.336 3.149 6.931 1.00 0.00 H new ATOM 0 HG3 PRO A 474 26.426 4.443 8.109 1.00 0.00 H new ATOM 0 HD2 PRO A 474 24.170 3.765 6.475 1.00 0.00 H new ATOM 0 HD3 PRO A 474 24.301 5.129 7.567 1.00 0.00 H new ATOM 1156 N GLU A 475 26.671 5.524 2.674 1.00 0.00 N ATOM 1157 CA GLU A 475 26.794 4.917 1.360 1.00 0.00 C ATOM 1158 C GLU A 475 28.001 3.977 1.320 1.00 0.00 C ATOM 1159 O GLU A 475 28.000 2.991 0.586 1.00 0.00 O ATOM 1160 CB GLU A 475 26.896 5.986 0.270 1.00 0.00 C ATOM 1161 CG GLU A 475 27.572 5.428 -0.984 1.00 0.00 C ATOM 1162 CD GLU A 475 27.028 6.100 -2.246 1.00 0.00 C ATOM 1163 OE1 GLU A 475 26.829 7.333 -2.191 1.00 0.00 O ATOM 1164 OE2 GLU A 475 26.823 5.366 -3.237 1.00 0.00 O ATOM 0 H GLU A 475 26.839 6.530 2.696 1.00 0.00 H new ATOM 0 HA GLU A 475 25.895 4.331 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 475 25.900 6.350 0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 475 27.463 6.839 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 475 28.649 5.584 -0.920 1.00 0.00 H new ATOM 0 HG3 GLU A 475 27.408 4.352 -1.041 1.00 0.00 H new ATOM 1171 N ASN A 476 29.002 4.317 2.120 1.00 0.00 N ATOM 1172 CA ASN A 476 30.212 3.516 2.186 1.00 0.00 C ATOM 1173 C ASN A 476 29.908 2.197 2.900 1.00 0.00 C ATOM 1174 O ASN A 476 30.757 1.310 2.961 1.00 0.00 O ATOM 1175 CB ASN A 476 31.308 4.238 2.972 1.00 0.00 C ATOM 1176 CG ASN A 476 30.764 4.791 4.290 1.00 0.00 C ATOM 1177 OD1 ASN A 476 30.558 3.864 5.222 1.00 0.00 O flip ATOM 1178 ND2 ASN A 476 30.546 5.980 4.451 1.00 0.00 N flip ATOM 0 H ASN A 476 28.999 5.136 2.728 1.00 0.00 H new ATOM 0 HA ASN A 476 30.556 3.340 1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 476 32.129 3.550 3.174 1.00 0.00 H new ATOM 0 HB3 ASN A 476 31.714 5.052 2.372 1.00 0.00 H new ATOM 0 HD21 ASN A 476 30.726 6.639 3.693 1.00 0.00 H new ATOM 0 HD22 ASN A 476 30.183 6.316 5.343 1.00 0.00 H new ATOM 1185 N PHE A 477 28.694 2.111 3.424 1.00 0.00 N ATOM 1186 CA PHE A 477 28.267 0.917 4.132 1.00 0.00 C ATOM 1187 C PHE A 477 27.210 0.154 3.332 1.00 0.00 C ATOM 1188 O PHE A 477 26.695 -0.866 3.790 1.00 0.00 O ATOM 1189 CB PHE A 477 27.655 1.376 5.457 1.00 0.00 C ATOM 1190 CG PHE A 477 26.393 0.609 5.858 1.00 0.00 C ATOM 1191 CD1 PHE A 477 25.202 0.908 5.275 1.00 0.00 C ATOM 1192 CD2 PHE A 477 26.464 -0.371 6.798 1.00 0.00 C ATOM 1193 CE1 PHE A 477 24.031 0.196 5.647 1.00 0.00 C ATOM 1194 CE2 PHE A 477 25.293 -1.082 7.171 1.00 0.00 C ATOM 1195 CZ PHE A 477 24.101 -0.784 6.588 1.00 0.00 C ATOM 0 H PHE A 477 27.992 2.850 3.372 1.00 0.00 H new ATOM 0 HA PHE A 477 29.117 0.252 4.286 1.00 0.00 H new ATOM 0 HB2 PHE A 477 28.399 1.268 6.246 1.00 0.00 H new ATOM 0 HB3 PHE A 477 27.416 2.437 5.387 1.00 0.00 H new ATOM 0 HD1 PHE A 477 25.146 1.687 4.529 1.00 0.00 H new ATOM 0 HD2 PHE A 477 27.411 -0.608 7.261 1.00 0.00 H new ATOM 0 HE1 PHE A 477 23.085 0.432 5.183 1.00 0.00 H new ATOM 0 HE2 PHE A 477 25.349 -1.860 7.918 1.00 0.00 H new ATOM 0 HZ PHE A 477 23.210 -1.325 6.872 1.00 0.00 H new ATOM 1205 N THR A 478 26.916 0.676 2.151 1.00 0.00 N ATOM 1206 CA THR A 478 25.929 0.057 1.283 1.00 0.00 C ATOM 1207 C THR A 478 26.501 -0.136 -0.123 1.00 0.00 C ATOM 1208 O THR A 478 27.651 0.214 -0.382 1.00 0.00 O ATOM 1209 CB THR A 478 24.666 0.921 1.312 1.00 0.00 C ATOM 1210 OG1 THR A 478 25.159 2.254 1.413 1.00 0.00 O ATOM 1211 CG2 THR A 478 23.852 0.726 2.592 1.00 0.00 C ATOM 0 H THR A 478 27.344 1.522 1.774 1.00 0.00 H new ATOM 0 HA THR A 478 25.666 -0.941 1.632 1.00 0.00 H new ATOM 0 HB THR A 478 24.045 0.684 0.448 1.00 0.00 H new ATOM 0 HG1 THR A 478 25.299 2.480 2.356 1.00 0.00 H new ATOM 0 HG21 THR A 478 22.967 1.362 2.561 1.00 0.00 H new ATOM 0 HG22 THR A 478 23.546 -0.317 2.674 1.00 0.00 H new ATOM 0 HG23 THR A 478 24.461 0.994 3.455 1.00 0.00 H new ATOM 1219 N GLU A 479 25.671 -0.693 -0.993 1.00 0.00 N ATOM 1220 CA GLU A 479 26.080 -0.937 -2.366 1.00 0.00 C ATOM 1221 C GLU A 479 24.989 -0.477 -3.334 1.00 0.00 C ATOM 1222 O GLU A 479 23.812 -0.446 -2.979 1.00 0.00 O ATOM 1223 CB GLU A 479 26.419 -2.414 -2.583 1.00 0.00 C ATOM 1224 CG GLU A 479 27.781 -2.569 -3.261 1.00 0.00 C ATOM 1225 CD GLU A 479 27.743 -3.673 -4.320 1.00 0.00 C ATOM 1226 OE1 GLU A 479 27.300 -3.363 -5.447 1.00 0.00 O ATOM 1227 OE2 GLU A 479 28.159 -4.801 -3.980 1.00 0.00 O ATOM 0 H GLU A 479 24.718 -0.982 -0.774 1.00 0.00 H new ATOM 0 HA GLU A 479 26.982 -0.358 -2.564 1.00 0.00 H new ATOM 0 HB2 GLU A 479 26.424 -2.934 -1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 479 25.648 -2.882 -3.196 1.00 0.00 H new ATOM 0 HG2 GLU A 479 28.070 -1.626 -3.724 1.00 0.00 H new ATOM 0 HG3 GLU A 479 28.539 -2.803 -2.513 1.00 0.00 H new ATOM 1234 N ARG A 480 25.419 -0.133 -4.539 1.00 0.00 N ATOM 1235 CA ARG A 480 24.493 0.324 -5.562 1.00 0.00 C ATOM 1236 C ARG A 480 23.976 -0.862 -6.379 1.00 0.00 C ATOM 1237 O ARG A 480 24.737 -1.770 -6.711 1.00 0.00 O ATOM 1238 CB ARG A 480 25.162 1.329 -6.502 1.00 0.00 C ATOM 1239 CG ARG A 480 25.926 2.393 -5.712 1.00 0.00 C ATOM 1240 CD ARG A 480 24.964 3.307 -4.950 1.00 0.00 C ATOM 1241 NE ARG A 480 25.013 2.999 -3.503 1.00 0.00 N ATOM 1242 CZ ARG A 480 24.692 3.871 -2.538 1.00 0.00 C ATOM 1243 NH1 ARG A 480 24.296 5.110 -2.860 1.00 0.00 N ATOM 1244 NH2 ARG A 480 24.766 3.504 -1.252 1.00 0.00 N ATOM 0 H ARG A 480 26.396 -0.161 -4.830 1.00 0.00 H new ATOM 0 HA ARG A 480 23.659 0.814 -5.059 1.00 0.00 H new ATOM 0 HB2 ARG A 480 25.846 0.807 -7.171 1.00 0.00 H new ATOM 0 HB3 ARG A 480 24.407 1.807 -7.127 1.00 0.00 H new ATOM 0 HG2 ARG A 480 26.607 1.911 -5.011 1.00 0.00 H new ATOM 0 HG3 ARG A 480 26.536 2.987 -6.392 1.00 0.00 H new ATOM 0 HD2 ARG A 480 25.231 4.350 -5.117 1.00 0.00 H new ATOM 0 HD3 ARG A 480 23.949 3.174 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 480 25.310 2.064 -3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 480 24.239 5.389 -3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 480 24.051 5.774 -2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 480 25.067 2.561 -1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 480 24.522 4.168 -0.517 1.00 0.00 H new ATOM 1258 N VAL A 481 22.687 -0.817 -6.678 1.00 0.00 N ATOM 1259 CA VAL A 481 22.060 -1.877 -7.449 1.00 0.00 C ATOM 1260 C VAL A 481 21.781 -1.373 -8.867 1.00 0.00 C ATOM 1261 O VAL A 481 21.196 -0.306 -9.047 1.00 0.00 O ATOM 1262 CB VAL A 481 20.802 -2.372 -6.732 1.00 0.00 C ATOM 1263 CG1 VAL A 481 20.075 -3.429 -7.567 1.00 0.00 C ATOM 1264 CG2 VAL A 481 21.140 -2.909 -5.340 1.00 0.00 C ATOM 0 H VAL A 481 22.059 -0.063 -6.400 1.00 0.00 H new ATOM 0 HA VAL A 481 22.728 -2.734 -7.534 1.00 0.00 H new ATOM 0 HB VAL A 481 20.130 -1.523 -6.609 1.00 0.00 H new ATOM 0 HG11 VAL A 481 19.185 -3.764 -7.035 1.00 0.00 H new ATOM 0 HG12 VAL A 481 19.784 -2.999 -8.525 1.00 0.00 H new ATOM 0 HG13 VAL A 481 20.737 -4.278 -7.736 1.00 0.00 H new ATOM 0 HG21 VAL A 481 20.229 -3.254 -4.852 1.00 0.00 H new ATOM 0 HG22 VAL A 481 21.840 -3.740 -5.431 1.00 0.00 H new ATOM 0 HG23 VAL A 481 21.593 -2.116 -4.744 1.00 0.00 H new