USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 599 CYS SG : rot 98:sc= -1.1 USER MOD Set 1.2: A 602 CYS SG : rot -130:sc= -1.52 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -1.89 K(o=-6.5,f=-12!) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -1.99 K(o=-6.5,f=-12!) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 609 SER OG : rot 180:sc= 0 USER MOD Single : A 611 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 613 SER OG : rot 180:sc= 0 USER MOD Single : A 614 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 617 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 618 THR OG1 : rot 66:sc= 0.737 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.627 2.925 -1.586 1.00 0.00 N ATOM 78 CA CYS A 599 3.086 3.283 -0.279 1.00 0.00 C ATOM 79 C CYS A 599 3.846 4.464 0.322 1.00 0.00 C ATOM 80 O CYS A 599 5.071 4.537 0.224 1.00 0.00 O ATOM 81 CB CYS A 599 3.156 2.085 0.669 1.00 0.00 C ATOM 82 SG CYS A 599 1.566 1.627 1.395 1.00 0.00 S ATOM 0 HA CYS A 599 2.044 3.574 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.556 1.228 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 599 3.859 2.310 1.471 1.00 0.00 H new ATOM 0 HG CYS A 599 1.049 0.642 0.722 1.00 0.00 H new ATOM 87 N PRO A 600 3.128 5.407 0.958 1.00 0.00 N ATOM 88 CA PRO A 600 3.742 6.581 1.576 1.00 0.00 C ATOM 89 C PRO A 600 4.296 6.284 2.967 1.00 0.00 C ATOM 90 O PRO A 600 5.149 7.013 3.475 1.00 0.00 O ATOM 91 CB PRO A 600 2.577 7.561 1.663 1.00 0.00 C ATOM 92 CG PRO A 600 1.377 6.697 1.853 1.00 0.00 C ATOM 93 CD PRO A 600 1.661 5.404 1.126 1.00 0.00 C ATOM 0 HA PRO A 600 4.596 6.950 1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.703 8.254 2.495 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.495 8.161 0.757 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.194 6.515 2.912 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.485 7.179 1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.326 4.540 1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.149 5.365 0.165 1.00 0.00 H new ATOM 101 N GLU A 601 3.802 5.211 3.581 1.00 0.00 N ATOM 102 CA GLU A 601 4.245 4.821 4.915 1.00 0.00 C ATOM 103 C GLU A 601 5.485 3.933 4.850 1.00 0.00 C ATOM 104 O GLU A 601 6.283 3.899 5.787 1.00 0.00 O ATOM 105 CB GLU A 601 3.120 4.091 5.652 1.00 0.00 C ATOM 106 CG GLU A 601 2.041 5.018 6.187 1.00 0.00 C ATOM 107 CD GLU A 601 1.518 4.582 7.542 1.00 0.00 C ATOM 108 OE1 GLU A 601 2.342 4.225 8.410 1.00 0.00 O ATOM 109 OE2 GLU A 601 0.284 4.598 7.735 1.00 0.00 O ATOM 0 H GLU A 601 3.095 4.597 3.175 1.00 0.00 H new ATOM 0 HA GLU A 601 4.505 5.728 5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 601 2.664 3.368 4.976 1.00 0.00 H new ATOM 0 HB3 GLU A 601 3.547 3.527 6.481 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.441 6.029 6.264 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.215 5.055 5.477 1.00 0.00 H new ATOM 116 N CYS A 602 5.644 3.217 3.741 1.00 0.00 N ATOM 117 CA CYS A 602 6.789 2.334 3.561 1.00 0.00 C ATOM 118 C CYS A 602 7.435 2.563 2.199 1.00 0.00 C ATOM 119 O CYS A 602 6.902 3.297 1.367 1.00 0.00 O ATOM 120 CB CYS A 602 6.366 0.870 3.706 1.00 0.00 C ATOM 121 SG CYS A 602 5.199 0.303 2.448 1.00 0.00 S ATOM 0 H CYS A 602 4.994 3.232 2.955 1.00 0.00 H new ATOM 0 HA CYS A 602 7.521 2.564 4.335 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.256 0.242 3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 602 5.918 0.729 4.690 1.00 0.00 H new ATOM 0 HG CYS A 602 4.197 -0.293 3.023 1.00 0.00 H new ATOM 126 N PRO A 603 8.597 1.940 1.955 1.00 0.00 N ATOM 127 CA PRO A 603 9.314 2.081 0.700 1.00 0.00 C ATOM 128 C PRO A 603 8.896 1.042 -0.339 1.00 0.00 C ATOM 129 O PRO A 603 9.318 1.105 -1.494 1.00 0.00 O ATOM 130 CB PRO A 603 10.769 1.876 1.120 1.00 0.00 C ATOM 131 CG PRO A 603 10.722 1.018 2.350 1.00 0.00 C ATOM 132 CD PRO A 603 9.308 1.053 2.884 1.00 0.00 C ATOM 0 HA PRO A 603 9.120 3.039 0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.340 1.393 0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.254 2.830 1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.016 -0.005 2.114 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.423 1.386 3.100 1.00 0.00 H new ATOM 0 HD2 PRO A 603 8.864 0.058 2.903 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.276 1.436 3.904 1.00 0.00 H new ATOM 140 N LYS A 604 8.063 0.090 0.073 1.00 0.00 N ATOM 141 CA LYS A 604 7.591 -0.952 -0.830 1.00 0.00 C ATOM 142 C LYS A 604 6.774 -0.350 -1.969 1.00 0.00 C ATOM 143 O LYS A 604 6.191 0.725 -1.825 1.00 0.00 O ATOM 144 CB LYS A 604 6.746 -1.975 -0.068 1.00 0.00 C ATOM 145 CG LYS A 604 7.567 -3.069 0.597 1.00 0.00 C ATOM 146 CD LYS A 604 7.279 -3.158 2.088 1.00 0.00 C ATOM 147 CE LYS A 604 8.043 -4.302 2.735 1.00 0.00 C ATOM 148 NZ LYS A 604 7.245 -4.970 3.800 1.00 0.00 N ATOM 0 H LYS A 604 7.702 0.020 1.025 1.00 0.00 H new ATOM 0 HA LYS A 604 8.461 -1.454 -1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.162 -1.457 0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.036 -2.433 -0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.347 -4.027 0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.628 -2.873 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.552 -2.219 2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.210 -3.298 2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.316 -5.033 1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.972 -3.923 3.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 7.801 -5.744 4.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.006 -4.279 4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 6.370 -5.354 3.389 1.00 0.00 H new ATOM 162 N ARG A 605 6.737 -1.047 -3.099 1.00 0.00 N ATOM 163 CA ARG A 605 5.990 -0.577 -4.261 1.00 0.00 C ATOM 164 C ARG A 605 5.082 -1.675 -4.804 1.00 0.00 C ATOM 165 O ARG A 605 5.409 -2.859 -4.730 1.00 0.00 O ATOM 166 CB ARG A 605 6.951 -0.104 -5.353 1.00 0.00 C ATOM 167 CG ARG A 605 8.024 0.847 -4.849 1.00 0.00 C ATOM 168 CD ARG A 605 8.619 1.667 -5.983 1.00 0.00 C ATOM 169 NE ARG A 605 9.881 2.296 -5.600 1.00 0.00 N ATOM 170 CZ ARG A 605 10.595 3.076 -6.408 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.175 3.326 -7.642 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.732 3.609 -5.981 1.00 0.00 N ATOM 0 H ARG A 605 7.214 -1.938 -3.236 1.00 0.00 H new ATOM 0 HA ARG A 605 5.367 0.261 -3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.430 -0.973 -5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.380 0.390 -6.139 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.597 1.515 -4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.813 0.279 -4.356 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.782 1.024 -6.848 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.908 2.436 -6.286 1.00 0.00 H new ATOM 0 HE ARG A 605 10.235 2.127 -4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.301 2.920 -7.975 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.726 3.925 -8.257 1.00 0.00 H new ATOM 0 HH21 ARG A 605 12.059 3.421 -5.033 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.279 4.207 -6.600 1.00 0.00 H new ATOM 186 N PHE A 606 3.938 -1.273 -5.350 1.00 0.00 N ATOM 187 CA PHE A 606 2.981 -2.223 -5.905 1.00 0.00 C ATOM 188 C PHE A 606 2.694 -1.914 -7.371 1.00 0.00 C ATOM 189 O PHE A 606 2.462 -0.762 -7.739 1.00 0.00 O ATOM 190 CB PHE A 606 1.679 -2.194 -5.103 1.00 0.00 C ATOM 191 CG PHE A 606 1.815 -2.759 -3.718 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.696 -2.196 -2.809 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.060 -3.853 -3.326 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.822 -2.714 -1.534 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.182 -4.375 -2.052 1.00 0.00 C ATOM 196 CZ PHE A 606 2.064 -3.805 -1.155 1.00 0.00 C ATOM 0 H PHE A 606 3.652 -0.296 -5.420 1.00 0.00 H new ATOM 0 HA PHE A 606 3.418 -3.219 -5.841 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.327 -1.165 -5.034 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.917 -2.756 -5.643 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.291 -1.343 -3.100 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.369 -4.303 -4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.512 -2.266 -0.835 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.588 -5.228 -1.758 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.161 -4.211 -0.159 1.00 0.00 H new ATOM 206 N MET A 607 2.712 -2.950 -8.202 1.00 0.00 N ATOM 207 CA MET A 607 2.452 -2.791 -9.628 1.00 0.00 C ATOM 208 C MET A 607 0.972 -2.515 -9.895 1.00 0.00 C ATOM 209 O MET A 607 0.598 -2.114 -10.997 1.00 0.00 O ATOM 210 CB MET A 607 2.897 -4.042 -10.390 1.00 0.00 C ATOM 211 CG MET A 607 4.141 -3.828 -11.238 1.00 0.00 C ATOM 212 SD MET A 607 5.628 -4.504 -10.475 1.00 0.00 S ATOM 213 CE MET A 607 6.643 -4.805 -11.920 1.00 0.00 C ATOM 0 H MET A 607 2.904 -3.909 -7.913 1.00 0.00 H new ATOM 0 HA MET A 607 3.026 -1.933 -9.979 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.088 -4.843 -9.676 1.00 0.00 H new ATOM 0 HB3 MET A 607 2.082 -4.375 -11.033 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.995 -4.292 -12.213 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.279 -2.761 -11.410 1.00 0.00 H new ATOM 0 HE1 MET A 607 7.600 -5.225 -11.611 1.00 0.00 H new ATOM 0 HE2 MET A 607 6.135 -5.507 -12.582 1.00 0.00 H new ATOM 0 HE3 MET A 607 6.812 -3.866 -12.448 1.00 0.00 H new ATOM 223 N ARG A 608 0.134 -2.732 -8.884 1.00 0.00 N ATOM 224 CA ARG A 608 -1.300 -2.506 -9.022 1.00 0.00 C ATOM 225 C ARG A 608 -1.824 -1.626 -7.891 1.00 0.00 C ATOM 226 O ARG A 608 -1.078 -1.251 -6.987 1.00 0.00 O ATOM 227 CB ARG A 608 -2.049 -3.841 -9.039 1.00 0.00 C ATOM 228 CG ARG A 608 -2.819 -4.090 -10.325 1.00 0.00 C ATOM 229 CD ARG A 608 -2.931 -5.576 -10.629 1.00 0.00 C ATOM 230 NE ARG A 608 -1.931 -6.012 -11.600 1.00 0.00 N ATOM 231 CZ ARG A 608 -2.039 -5.820 -12.913 1.00 0.00 C ATOM 232 NH1 ARG A 608 -3.102 -5.204 -13.415 1.00 0.00 N ATOM 233 NH2 ARG A 608 -1.081 -6.244 -13.726 1.00 0.00 N ATOM 0 H ARG A 608 0.423 -3.063 -7.964 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.473 -1.990 -9.967 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.335 -4.651 -8.890 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -2.743 -3.870 -8.199 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.816 -3.658 -10.242 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.321 -3.585 -11.152 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.813 -6.145 -9.707 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.928 -5.794 -11.012 1.00 0.00 H new ATOM 0 HE ARG A 608 -1.101 -6.492 -11.252 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -3.841 -4.875 -12.794 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -3.180 -5.060 -14.422 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -0.261 -6.717 -13.345 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -1.164 -6.097 -14.732 1.00 0.00 H new ATOM 247 N SER A 609 -3.111 -1.301 -7.949 1.00 0.00 N ATOM 248 CA SER A 609 -3.735 -0.466 -6.928 1.00 0.00 C ATOM 249 C SER A 609 -4.912 -1.182 -6.267 1.00 0.00 C ATOM 250 O SER A 609 -5.682 -0.570 -5.527 1.00 0.00 O ATOM 251 CB SER A 609 -4.207 0.854 -7.541 1.00 0.00 C ATOM 252 OG SER A 609 -3.945 1.943 -6.673 1.00 0.00 O ATOM 0 H SER A 609 -3.742 -1.603 -8.691 1.00 0.00 H new ATOM 0 HA SER A 609 -2.988 -0.262 -6.161 1.00 0.00 H new ATOM 0 HB2 SER A 609 -3.704 1.016 -8.494 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.276 0.800 -7.749 1.00 0.00 H new ATOM 0 HG SER A 609 -4.255 2.775 -7.089 1.00 0.00 H new ATOM 258 N ASP A 610 -5.046 -2.480 -6.532 1.00 0.00 N ATOM 259 CA ASP A 610 -6.128 -3.267 -5.954 1.00 0.00 C ATOM 260 C ASP A 610 -5.689 -3.899 -4.638 1.00 0.00 C ATOM 261 O ASP A 610 -6.400 -3.829 -3.635 1.00 0.00 O ATOM 262 CB ASP A 610 -6.577 -4.354 -6.932 1.00 0.00 C ATOM 263 CG ASP A 610 -8.074 -4.587 -6.890 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.564 -5.121 -5.873 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.757 -4.235 -7.875 1.00 0.00 O ATOM 0 H ASP A 610 -4.420 -3.006 -7.142 1.00 0.00 H new ATOM 0 HA ASP A 610 -6.968 -2.600 -5.757 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.284 -4.072 -7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.061 -5.285 -6.698 1.00 0.00 H new ATOM 270 N HIS A 611 -4.511 -4.513 -4.649 1.00 0.00 N ATOM 271 CA HIS A 611 -3.971 -5.155 -3.461 1.00 0.00 C ATOM 272 C HIS A 611 -3.438 -4.119 -2.478 1.00 0.00 C ATOM 273 O HIS A 611 -3.432 -4.343 -1.267 1.00 0.00 O ATOM 274 CB HIS A 611 -2.859 -6.134 -3.844 1.00 0.00 C ATOM 275 CG HIS A 611 -2.585 -7.169 -2.797 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.376 -7.308 -2.154 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.396 -8.128 -2.283 1.00 0.00 C ATOM 278 CE1 HIS A 611 -1.486 -8.325 -1.288 1.00 0.00 C ATOM 279 NE2 HIS A 611 -2.693 -8.856 -1.327 1.00 0.00 N ATOM 0 H HIS A 611 -3.912 -4.579 -5.472 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.778 -5.706 -2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -3.130 -6.633 -4.774 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.944 -5.574 -4.038 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.423 -8.299 -2.570 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -0.690 -8.665 -0.642 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.040 -9.638 -0.772 1.00 0.00 H new ATOM 287 N LEU A 612 -2.995 -2.981 -3.006 1.00 0.00 N ATOM 288 CA LEU A 612 -2.464 -1.908 -2.173 1.00 0.00 C ATOM 289 C LEU A 612 -3.474 -1.495 -1.105 1.00 0.00 C ATOM 290 O LEU A 612 -3.103 -0.960 -0.061 1.00 0.00 O ATOM 291 CB LEU A 612 -2.092 -0.702 -3.041 1.00 0.00 C ATOM 292 CG LEU A 612 -0.610 -0.324 -3.026 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.362 0.898 -3.897 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.137 -0.070 -1.602 1.00 0.00 C ATOM 0 H LEU A 612 -2.994 -2.779 -4.006 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.569 -2.276 -1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.388 -0.909 -4.069 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.674 0.158 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.039 -1.158 -3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.698 1.152 -3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.661 0.681 -4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.945 1.738 -3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.920 0.198 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.714 0.746 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.277 -0.972 -1.006 1.00 0.00 H new ATOM 306 N SER A 613 -4.751 -1.747 -1.374 1.00 0.00 N ATOM 307 CA SER A 613 -5.811 -1.400 -0.435 1.00 0.00 C ATOM 308 C SER A 613 -5.679 -2.204 0.855 1.00 0.00 C ATOM 309 O SER A 613 -5.947 -1.698 1.944 1.00 0.00 O ATOM 310 CB SER A 613 -7.182 -1.650 -1.067 1.00 0.00 C ATOM 311 OG SER A 613 -8.116 -0.663 -0.665 1.00 0.00 O ATOM 0 H SER A 613 -5.076 -2.190 -2.233 1.00 0.00 H new ATOM 0 HA SER A 613 -5.717 -0.341 -0.194 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.091 -1.648 -2.153 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.544 -2.637 -0.779 1.00 0.00 H new ATOM 0 HG SER A 613 -8.984 -0.844 -1.083 1.00 0.00 H new ATOM 317 N LYS A 614 -5.263 -3.459 0.723 1.00 0.00 N ATOM 318 CA LYS A 614 -5.094 -4.334 1.877 1.00 0.00 C ATOM 319 C LYS A 614 -3.826 -3.979 2.650 1.00 0.00 C ATOM 320 O LYS A 614 -3.787 -4.071 3.876 1.00 0.00 O ATOM 321 CB LYS A 614 -5.038 -5.796 1.430 1.00 0.00 C ATOM 322 CG LYS A 614 -5.726 -6.753 2.390 1.00 0.00 C ATOM 323 CD LYS A 614 -5.311 -8.195 2.134 1.00 0.00 C ATOM 324 CE LYS A 614 -6.516 -9.087 1.876 1.00 0.00 C ATOM 325 NZ LYS A 614 -6.697 -9.369 0.426 1.00 0.00 N ATOM 0 H LYS A 614 -5.037 -3.893 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.951 -4.194 2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.501 -5.885 0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.995 -6.093 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.481 -6.479 3.416 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.807 -6.660 2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -4.639 -8.234 1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -4.755 -8.572 2.993 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -6.395 -10.026 2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -7.413 -8.607 2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -7.528 -9.980 0.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -6.838 -8.475 -0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -5.851 -9.850 0.058 1.00 0.00 H new ATOM 339 N HIS A 615 -2.791 -3.576 1.920 1.00 0.00 N ATOM 340 CA HIS A 615 -1.517 -3.210 2.531 1.00 0.00 C ATOM 341 C HIS A 615 -1.606 -1.853 3.228 1.00 0.00 C ATOM 342 O HIS A 615 -1.111 -1.685 4.342 1.00 0.00 O ATOM 343 CB HIS A 615 -0.415 -3.185 1.468 1.00 0.00 C ATOM 344 CG HIS A 615 0.903 -2.681 1.972 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.038 -3.456 2.067 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.256 -1.445 2.405 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.023 -2.683 2.545 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.601 -1.453 2.765 1.00 0.00 N ATOM 0 H HIS A 615 -2.809 -3.494 0.903 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.274 -3.960 3.284 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.281 -4.192 1.074 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.739 -2.558 0.637 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.115 -4.442 1.818 1.00 0.00 H new ATOM 0 HD2 HIS A 615 0.598 -0.590 2.462 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.032 -3.023 2.727 1.00 0.00 H new ATOM 356 N ILE A 616 -2.231 -0.886 2.563 1.00 0.00 N ATOM 357 CA ILE A 616 -2.371 0.455 3.121 1.00 0.00 C ATOM 358 C ILE A 616 -3.301 0.463 4.332 1.00 0.00 C ATOM 359 O ILE A 616 -3.026 1.130 5.329 1.00 0.00 O ATOM 360 CB ILE A 616 -2.902 1.450 2.068 1.00 0.00 C ATOM 361 CG1 ILE A 616 -2.016 1.426 0.822 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.968 2.856 2.647 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.763 1.733 -0.458 1.00 0.00 C ATOM 0 H ILE A 616 -2.648 -1.005 1.640 1.00 0.00 H new ATOM 0 HA ILE A 616 -1.376 0.767 3.437 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.910 1.148 1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -1.210 2.150 0.945 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.552 0.444 0.735 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -3.345 3.544 1.890 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.636 2.864 3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.971 3.169 2.958 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -2.072 1.698 -1.300 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.551 0.995 -0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -3.205 2.727 -0.392 1.00 0.00 H new ATOM 375 N LYS A 617 -4.401 -0.276 4.242 1.00 0.00 N ATOM 376 CA LYS A 617 -5.364 -0.342 5.336 1.00 0.00 C ATOM 377 C LYS A 617 -4.714 -0.897 6.599 1.00 0.00 C ATOM 378 O LYS A 617 -5.085 -0.528 7.714 1.00 0.00 O ATOM 379 CB LYS A 617 -6.564 -1.205 4.941 1.00 0.00 C ATOM 380 CG LYS A 617 -6.231 -2.679 4.780 1.00 0.00 C ATOM 381 CD LYS A 617 -7.490 -3.532 4.706 1.00 0.00 C ATOM 382 CE LYS A 617 -7.564 -4.518 5.861 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.360 -3.982 6.999 1.00 0.00 N ATOM 0 H LYS A 617 -4.648 -0.836 3.426 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.710 0.671 5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -7.342 -1.098 5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.977 -0.831 4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -5.640 -2.823 3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -5.617 -3.008 5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.369 -2.887 4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.508 -4.075 3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.009 -5.451 5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -6.556 -4.754 6.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -8.386 -4.684 7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -7.921 -3.106 7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -9.329 -3.781 6.680 1.00 0.00 H new ATOM 397 N THR A 618 -3.742 -1.784 6.417 1.00 0.00 N ATOM 398 CA THR A 618 -3.039 -2.390 7.540 1.00 0.00 C ATOM 399 C THR A 618 -2.091 -1.389 8.193 1.00 0.00 C ATOM 400 O THR A 618 -1.834 -1.456 9.395 1.00 0.00 O ATOM 401 CB THR A 618 -2.262 -3.623 7.074 1.00 0.00 C ATOM 402 OG1 THR A 618 -2.023 -3.568 5.678 1.00 0.00 O ATOM 403 CG2 THR A 618 -2.976 -4.925 7.365 1.00 0.00 C ATOM 0 H THR A 618 -3.423 -2.099 5.501 1.00 0.00 H new ATOM 0 HA THR A 618 -3.779 -2.695 8.280 1.00 0.00 H new ATOM 0 HB THR A 618 -1.328 -3.605 7.636 1.00 0.00 H new ATOM 0 HG1 THR A 618 -1.422 -2.820 5.478 1.00 0.00 H new ATOM 0 HG21 THR A 618 -2.371 -5.759 7.009 1.00 0.00 H new ATOM 0 HG22 THR A 618 -3.132 -5.022 8.439 1.00 0.00 H new ATOM 0 HG23 THR A 618 -3.940 -4.933 6.856 1.00 0.00 H new ATOM 411 N HIS A 619 -1.574 -0.462 7.393 1.00 0.00 N ATOM 412 CA HIS A 619 -0.654 0.553 7.894 1.00 0.00 C ATOM 413 C HIS A 619 -1.313 1.394 8.984 1.00 0.00 C ATOM 414 O HIS A 619 -0.640 1.894 9.886 1.00 0.00 O ATOM 415 CB HIS A 619 -0.182 1.454 6.750 1.00 0.00 C ATOM 416 CG HIS A 619 1.151 1.059 6.193 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.170 0.525 6.950 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.623 1.125 4.922 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.207 0.289 6.136 1.00 0.00 C ATOM 420 NE2 HIS A 619 2.926 0.634 4.894 1.00 0.00 N ATOM 0 H HIS A 619 -1.776 -0.393 6.396 1.00 0.00 H new ATOM 0 HA HIS A 619 0.209 0.045 8.325 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.923 1.432 5.951 1.00 0.00 H new ATOM 0 HB3 HIS A 619 -0.128 2.483 7.106 1.00 0.00 H new ATOM 0 HD1 HIS A 619 2.140 0.342 7.953 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.076 1.498 4.069 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.150 -0.129 6.455 1.00 0.00 H new