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 -168:sc= 0.168 USER MOD Set 1.2: A 602 CYS SG : rot -51:sc= -0.537 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -0.297 K(o=-1.6,f=-9.1!) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -0.979 K(o=-1.6,f=-5!) 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 HE2:sc= -0.786 X(o=-0.79,f=-0.52) USER MOD Single : A 613 SER OG : rot -58:sc= 1.1 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 60:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.345 2.563 -1.824 1.00 0.00 N ATOM 78 CA CYS A 599 3.162 2.860 -0.408 1.00 0.00 C ATOM 79 C CYS A 599 4.118 3.964 0.046 1.00 0.00 C ATOM 80 O CYS A 599 5.316 3.908 -0.232 1.00 0.00 O ATOM 81 CB CYS A 599 3.388 1.600 0.428 1.00 0.00 C ATOM 82 SG CYS A 599 3.221 1.859 2.209 1.00 0.00 S ATOM 0 HA CYS A 599 2.139 3.208 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.677 0.836 0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.385 1.212 0.220 1.00 0.00 H new ATOM 0 HG CYS A 599 3.663 0.814 2.843 1.00 0.00 H new ATOM 87 N PRO A 600 3.602 4.986 0.753 1.00 0.00 N ATOM 88 CA PRO A 600 4.417 6.098 1.242 1.00 0.00 C ATOM 89 C PRO A 600 5.149 5.757 2.537 1.00 0.00 C ATOM 90 O PRO A 600 6.215 6.302 2.822 1.00 0.00 O ATOM 91 CB PRO A 600 3.381 7.190 1.488 1.00 0.00 C ATOM 92 CG PRO A 600 2.147 6.451 1.877 1.00 0.00 C ATOM 93 CD PRO A 600 2.182 5.140 1.132 1.00 0.00 C ATOM 0 HA PRO A 600 5.203 6.376 0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.701 7.871 2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.218 7.792 0.594 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.117 6.285 2.954 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.255 7.021 1.618 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.844 4.315 1.759 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.534 5.161 0.256 1.00 0.00 H new ATOM 101 N GLU A 601 4.566 4.853 3.319 1.00 0.00 N ATOM 102 CA GLU A 601 5.158 4.441 4.587 1.00 0.00 C ATOM 103 C GLU A 601 6.407 3.591 4.364 1.00 0.00 C ATOM 104 O GLU A 601 7.289 3.535 5.221 1.00 0.00 O ATOM 105 CB GLU A 601 4.136 3.660 5.417 1.00 0.00 C ATOM 106 CG GLU A 601 3.489 4.485 6.517 1.00 0.00 C ATOM 107 CD GLU A 601 2.463 3.697 7.309 1.00 0.00 C ATOM 108 OE1 GLU A 601 1.301 3.616 6.859 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.823 3.161 8.378 1.00 0.00 O ATOM 0 H GLU A 601 3.684 4.392 3.096 1.00 0.00 H new ATOM 0 HA GLU A 601 5.451 5.340 5.129 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.358 3.278 4.755 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.627 2.796 5.864 1.00 0.00 H new ATOM 0 HG2 GLU A 601 4.261 4.852 7.193 1.00 0.00 H new ATOM 0 HG3 GLU A 601 3.010 5.359 6.076 1.00 0.00 H new ATOM 116 N CYS A 602 6.477 2.932 3.212 1.00 0.00 N ATOM 117 CA CYS A 602 7.619 2.088 2.885 1.00 0.00 C ATOM 118 C CYS A 602 8.084 2.345 1.454 1.00 0.00 C ATOM 119 O CYS A 602 7.477 3.133 0.729 1.00 0.00 O ATOM 120 CB CYS A 602 7.257 0.611 3.077 1.00 0.00 C ATOM 121 SG CYS A 602 6.080 -0.034 1.865 1.00 0.00 S ATOM 0 H CYS A 602 5.757 2.966 2.490 1.00 0.00 H new ATOM 0 HA CYS A 602 8.439 2.336 3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.170 0.017 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.841 0.478 4.076 1.00 0.00 H new ATOM 0 HG CYS A 602 5.045 0.751 1.805 1.00 0.00 H new ATOM 126 N PRO A 603 9.173 1.687 1.028 1.00 0.00 N ATOM 127 CA PRO A 603 9.719 1.850 -0.309 1.00 0.00 C ATOM 128 C PRO A 603 9.126 0.864 -1.313 1.00 0.00 C ATOM 129 O PRO A 603 9.261 1.044 -2.524 1.00 0.00 O ATOM 130 CB PRO A 603 11.208 1.580 -0.096 1.00 0.00 C ATOM 131 CG PRO A 603 11.289 0.665 1.089 1.00 0.00 C ATOM 132 CD PRO A 603 9.965 0.735 1.818 1.00 0.00 C ATOM 0 HA PRO A 603 9.498 2.831 -0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.652 1.119 -0.978 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.752 2.507 0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.496 -0.356 0.770 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.104 0.964 1.748 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.484 -0.242 1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.093 1.078 2.845 1.00 0.00 H new ATOM 140 N LYS A 604 8.470 -0.176 -0.807 1.00 0.00 N ATOM 141 CA LYS A 604 7.859 -1.182 -1.667 1.00 0.00 C ATOM 142 C LYS A 604 6.787 -0.558 -2.556 1.00 0.00 C ATOM 143 O LYS A 604 5.899 0.145 -2.074 1.00 0.00 O ATOM 144 CB LYS A 604 7.253 -2.306 -0.821 1.00 0.00 C ATOM 145 CG LYS A 604 7.973 -3.636 -0.975 1.00 0.00 C ATOM 146 CD LYS A 604 7.997 -4.093 -2.425 1.00 0.00 C ATOM 147 CE LYS A 604 9.360 -4.645 -2.813 1.00 0.00 C ATOM 148 NZ LYS A 604 9.363 -5.193 -4.198 1.00 0.00 N ATOM 0 H LYS A 604 8.348 -0.343 0.192 1.00 0.00 H new ATOM 0 HA LYS A 604 8.636 -1.600 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 604 7.272 -2.011 0.228 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.206 -2.434 -1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.994 -3.543 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.480 -4.391 -0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.236 -4.858 -2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.744 -3.256 -3.076 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.108 -3.856 -2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.647 -5.428 -2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 10.310 -5.559 -4.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.668 -5.963 -4.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.114 -4.439 -4.870 1.00 0.00 H new ATOM 162 N ARG A 605 6.877 -0.820 -3.856 1.00 0.00 N ATOM 163 CA ARG A 605 5.916 -0.283 -4.812 1.00 0.00 C ATOM 164 C ARG A 605 4.992 -1.380 -5.330 1.00 0.00 C ATOM 165 O ARG A 605 5.386 -2.542 -5.429 1.00 0.00 O ATOM 166 CB ARG A 605 6.645 0.381 -5.981 1.00 0.00 C ATOM 167 CG ARG A 605 7.388 1.650 -5.593 1.00 0.00 C ATOM 168 CD ARG A 605 8.725 1.755 -6.308 1.00 0.00 C ATOM 169 NE ARG A 605 9.720 2.465 -5.507 1.00 0.00 N ATOM 170 CZ ARG A 605 10.901 2.863 -5.974 1.00 0.00 C ATOM 171 NH1 ARG A 605 11.238 2.623 -7.235 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.747 3.502 -5.178 1.00 0.00 N ATOM 0 H ARG A 605 7.606 -1.401 -4.271 1.00 0.00 H new ATOM 0 HA ARG A 605 5.310 0.464 -4.299 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.354 -0.329 -6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.922 0.617 -6.762 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.776 2.519 -5.835 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.549 1.663 -4.515 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.092 0.755 -6.539 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.589 2.272 -7.258 1.00 0.00 H new ATOM 0 HE ARG A 605 9.496 2.667 -4.533 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.591 2.131 -7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 605 12.144 2.930 -7.588 1.00 0.00 H new ATOM 0 HH21 ARG A 605 11.493 3.688 -4.208 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.652 3.807 -5.536 1.00 0.00 H new ATOM 186 N PHE A 606 3.760 -1.003 -5.659 1.00 0.00 N ATOM 187 CA PHE A 606 2.779 -1.956 -6.168 1.00 0.00 C ATOM 188 C PHE A 606 2.342 -1.585 -7.581 1.00 0.00 C ATOM 189 O PHE A 606 2.222 -0.406 -7.915 1.00 0.00 O ATOM 190 CB PHE A 606 1.560 -2.008 -5.243 1.00 0.00 C ATOM 191 CG PHE A 606 1.800 -2.775 -3.975 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.833 -2.422 -3.121 1.00 0.00 C ATOM 193 CD2 PHE A 606 0.994 -3.850 -3.638 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.056 -3.126 -1.954 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.213 -4.559 -2.472 1.00 0.00 C ATOM 196 CZ PHE A 606 2.245 -4.196 -1.628 1.00 0.00 C ATOM 0 H PHE A 606 3.417 -0.045 -5.582 1.00 0.00 H new ATOM 0 HA PHE A 606 3.247 -2.940 -6.198 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.262 -0.990 -4.991 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.726 -2.461 -5.780 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.471 -1.587 -3.371 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.185 -4.137 -4.294 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.864 -2.840 -1.297 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.578 -5.396 -2.221 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.417 -4.747 -0.716 1.00 0.00 H new ATOM 206 N MET A 607 2.101 -2.599 -8.405 1.00 0.00 N ATOM 207 CA MET A 607 1.673 -2.379 -9.782 1.00 0.00 C ATOM 208 C MET A 607 0.156 -2.501 -9.904 1.00 0.00 C ATOM 209 O MET A 607 -0.365 -2.857 -10.961 1.00 0.00 O ATOM 210 CB MET A 607 2.356 -3.380 -10.717 1.00 0.00 C ATOM 211 CG MET A 607 3.615 -2.837 -11.373 1.00 0.00 C ATOM 212 SD MET A 607 3.258 -1.695 -12.721 1.00 0.00 S ATOM 213 CE MET A 607 4.278 -2.380 -14.024 1.00 0.00 C ATOM 0 H MET A 607 2.195 -3.581 -8.144 1.00 0.00 H new ATOM 0 HA MET A 607 1.963 -1.369 -10.071 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.608 -4.278 -10.153 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.652 -3.679 -11.493 1.00 0.00 H new ATOM 0 HG2 MET A 607 4.221 -2.329 -10.623 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.209 -3.668 -11.754 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.165 -1.781 -14.927 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.322 -2.372 -13.711 1.00 0.00 H new ATOM 0 HE3 MET A 607 3.968 -3.405 -14.228 1.00 0.00 H new ATOM 223 N ARG A 608 -0.546 -2.203 -8.815 1.00 0.00 N ATOM 224 CA ARG A 608 -2.001 -2.279 -8.797 1.00 0.00 C ATOM 225 C ARG A 608 -2.569 -1.462 -7.639 1.00 0.00 C ATOM 226 O ARG A 608 -1.823 -0.953 -6.803 1.00 0.00 O ATOM 227 CB ARG A 608 -2.455 -3.737 -8.685 1.00 0.00 C ATOM 228 CG ARG A 608 -3.354 -4.184 -9.828 1.00 0.00 C ATOM 229 CD ARG A 608 -2.602 -5.049 -10.827 1.00 0.00 C ATOM 230 NE ARG A 608 -1.868 -6.130 -10.173 1.00 0.00 N ATOM 231 CZ ARG A 608 -2.448 -7.199 -9.632 1.00 0.00 C ATOM 232 NH1 ARG A 608 -3.768 -7.335 -9.667 1.00 0.00 N ATOM 233 NH2 ARG A 608 -1.707 -8.135 -9.055 1.00 0.00 N ATOM 0 H ARG A 608 -0.129 -1.906 -7.933 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.377 -1.863 -9.731 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.576 -4.381 -8.652 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -2.985 -3.872 -7.742 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.201 -4.742 -9.429 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.759 -3.309 -10.336 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.307 -5.471 -11.543 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -1.906 -4.429 -11.392 1.00 0.00 H new ATOM 0 HE ARG A 608 -0.851 -6.061 -10.128 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -4.343 -6.618 -10.110 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -4.207 -8.156 -9.251 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -0.692 -8.036 -9.026 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -2.152 -8.954 -8.641 1.00 0.00 H new ATOM 247 N SER A 609 -3.891 -1.342 -7.597 1.00 0.00 N ATOM 248 CA SER A 609 -4.556 -0.587 -6.541 1.00 0.00 C ATOM 249 C SER A 609 -5.316 -1.515 -5.598 1.00 0.00 C ATOM 250 O SER A 609 -5.551 -1.179 -4.438 1.00 0.00 O ATOM 251 CB SER A 609 -5.515 0.439 -7.147 1.00 0.00 C ATOM 252 OG SER A 609 -4.811 1.421 -7.888 1.00 0.00 O ATOM 0 H SER A 609 -4.523 -1.757 -8.281 1.00 0.00 H new ATOM 0 HA SER A 609 -3.790 -0.066 -5.966 1.00 0.00 H new ATOM 0 HB2 SER A 609 -6.231 -0.066 -7.795 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.088 0.919 -6.353 1.00 0.00 H new ATOM 0 HG SER A 609 -5.447 2.064 -8.266 1.00 0.00 H new ATOM 258 N ASP A 610 -5.701 -2.683 -6.104 1.00 0.00 N ATOM 259 CA ASP A 610 -6.437 -3.656 -5.305 1.00 0.00 C ATOM 260 C ASP A 610 -5.562 -4.227 -4.192 1.00 0.00 C ATOM 261 O ASP A 610 -5.985 -4.308 -3.038 1.00 0.00 O ATOM 262 CB ASP A 610 -6.955 -4.788 -6.193 1.00 0.00 C ATOM 263 CG ASP A 610 -8.349 -5.239 -5.801 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.252 -4.379 -5.727 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.538 -6.451 -5.568 1.00 0.00 O ATOM 0 H ASP A 610 -5.516 -2.978 -7.063 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.283 -3.144 -4.847 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.962 -4.457 -7.232 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.272 -5.635 -6.133 1.00 0.00 H new ATOM 270 N HIS A 611 -4.343 -4.625 -4.544 1.00 0.00 N ATOM 271 CA HIS A 611 -3.417 -5.190 -3.574 1.00 0.00 C ATOM 272 C HIS A 611 -2.854 -4.108 -2.661 1.00 0.00 C ATOM 273 O HIS A 611 -2.604 -4.347 -1.479 1.00 0.00 O ATOM 274 CB HIS A 611 -2.277 -5.918 -4.287 1.00 0.00 C ATOM 275 CG HIS A 611 -2.696 -7.205 -4.927 1.00 0.00 C ATOM 276 ND1 HIS A 611 -3.246 -8.262 -4.236 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.637 -7.597 -6.225 1.00 0.00 C ATOM 278 CE1 HIS A 611 -3.498 -9.241 -5.116 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.147 -8.887 -6.337 1.00 0.00 N ATOM 0 H HIS A 611 -3.976 -4.566 -5.494 1.00 0.00 H new ATOM 0 HA HIS A 611 -3.967 -5.905 -2.961 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -1.859 -5.262 -5.050 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.481 -6.120 -3.570 1.00 0.00 H new ATOM 0 HD1 HIS A 611 -3.429 -8.294 -3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.255 -7.002 -7.041 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -3.932 -10.196 -4.859 1.00 0.00 H new ATOM 287 N LEU A 612 -2.660 -2.918 -3.215 1.00 0.00 N ATOM 288 CA LEU A 612 -2.129 -1.797 -2.449 1.00 0.00 C ATOM 289 C LEU A 612 -3.082 -1.402 -1.321 1.00 0.00 C ATOM 290 O LEU A 612 -2.694 -0.696 -0.391 1.00 0.00 O ATOM 291 CB LEU A 612 -1.880 -0.600 -3.368 1.00 0.00 C ATOM 292 CG LEU A 612 -0.540 0.107 -3.162 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.353 1.208 -4.194 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.448 0.672 -1.753 1.00 0.00 C ATOM 0 H LEU A 612 -2.862 -2.704 -4.192 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.184 -2.109 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.940 -0.937 -4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.682 0.124 -3.222 1.00 0.00 H new ATOM 0 HG LEU A 612 0.259 -0.623 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.606 1.700 -4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.375 0.776 -5.195 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.156 1.938 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.512 1.172 -1.623 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -1.254 1.388 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.536 -0.139 -1.030 1.00 0.00 H new ATOM 306 N SER A 613 -4.328 -1.861 -1.407 1.00 0.00 N ATOM 307 CA SER A 613 -5.326 -1.550 -0.391 1.00 0.00 C ATOM 308 C SER A 613 -5.098 -2.384 0.865 1.00 0.00 C ATOM 309 O SER A 613 -5.224 -1.887 1.984 1.00 0.00 O ATOM 310 CB SER A 613 -6.734 -1.799 -0.934 1.00 0.00 C ATOM 311 OG SER A 613 -7.019 -3.186 -0.998 1.00 0.00 O ATOM 0 H SER A 613 -4.669 -2.448 -2.168 1.00 0.00 H new ATOM 0 HA SER A 613 -5.227 -0.496 -0.130 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.466 -1.303 -0.296 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.827 -1.359 -1.927 1.00 0.00 H new ATOM 0 HG SER A 613 -6.350 -3.632 -1.559 1.00 0.00 H new ATOM 317 N LYS A 614 -4.763 -3.655 0.671 1.00 0.00 N ATOM 318 CA LYS A 614 -4.516 -4.560 1.787 1.00 0.00 C ATOM 319 C LYS A 614 -3.158 -4.283 2.424 1.00 0.00 C ATOM 320 O LYS A 614 -2.977 -4.463 3.628 1.00 0.00 O ATOM 321 CB LYS A 614 -4.585 -6.014 1.318 1.00 0.00 C ATOM 322 CG LYS A 614 -4.734 -7.014 2.453 1.00 0.00 C ATOM 323 CD LYS A 614 -3.389 -7.364 3.071 1.00 0.00 C ATOM 324 CE LYS A 614 -3.004 -8.809 2.792 1.00 0.00 C ATOM 325 NZ LYS A 614 -2.313 -9.434 3.953 1.00 0.00 N ATOM 0 H LYS A 614 -4.656 -4.082 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.289 -4.390 2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.426 -6.126 0.633 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.682 -6.248 0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.390 -6.601 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -5.211 -7.920 2.080 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -2.622 -6.699 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -3.428 -7.199 4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -3.899 -9.383 2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -2.354 -8.849 1.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -2.067 -10.418 3.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -1.446 -8.902 4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -2.942 -9.419 4.781 1.00 0.00 H new ATOM 339 N HIS A 615 -2.205 -3.848 1.605 1.00 0.00 N ATOM 340 CA HIS A 615 -0.861 -3.549 2.086 1.00 0.00 C ATOM 341 C HIS A 615 -0.878 -2.387 3.074 1.00 0.00 C ATOM 342 O HIS A 615 -0.283 -2.466 4.149 1.00 0.00 O ATOM 343 CB HIS A 615 0.061 -3.220 0.911 1.00 0.00 C ATOM 344 CG HIS A 615 1.484 -2.994 1.314 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.400 -4.006 1.501 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.148 -1.837 1.567 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.564 -3.446 1.855 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.465 -2.132 1.909 1.00 0.00 N ATOM 0 H HIS A 615 -2.339 -3.695 0.605 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.484 -4.432 2.601 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.021 -4.036 0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.311 -2.329 0.406 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.722 -0.846 1.512 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.467 -3.999 2.069 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.201 -1.469 2.151 1.00 0.00 H new ATOM 356 N ILE A 616 -1.560 -1.309 2.703 1.00 0.00 N ATOM 357 CA ILE A 616 -1.651 -0.131 3.559 1.00 0.00 C ATOM 358 C ILE A 616 -2.487 -0.419 4.802 1.00 0.00 C ATOM 359 O ILE A 616 -2.246 0.145 5.869 1.00 0.00 O ATOM 360 CB ILE A 616 -2.260 1.068 2.805 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.512 1.306 1.492 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.225 2.319 3.672 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.279 2.160 0.506 1.00 0.00 C ATOM 0 H ILE A 616 -2.057 -1.226 1.816 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.634 0.121 3.860 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.301 0.839 2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.557 1.785 1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.289 0.344 1.031 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.659 3.155 3.123 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.798 2.147 4.583 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.193 2.553 3.932 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.689 2.287 -0.401 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.223 1.673 0.260 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.479 3.136 0.948 1.00 0.00 H new ATOM 375 N LYS A 617 -3.469 -1.303 4.658 1.00 0.00 N ATOM 376 CA LYS A 617 -4.338 -1.665 5.771 1.00 0.00 C ATOM 377 C LYS A 617 -3.533 -2.282 6.909 1.00 0.00 C ATOM 378 O LYS A 617 -3.858 -2.102 8.083 1.00 0.00 O ATOM 379 CB LYS A 617 -5.419 -2.642 5.305 1.00 0.00 C ATOM 380 CG LYS A 617 -6.727 -1.967 4.927 1.00 0.00 C ATOM 381 CD LYS A 617 -7.444 -1.417 6.150 1.00 0.00 C ATOM 382 CE LYS A 617 -8.945 -1.638 6.062 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.692 -0.765 7.010 1.00 0.00 N ATOM 0 H LYS A 617 -3.682 -1.781 3.783 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.815 -0.756 6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.047 -3.200 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.609 -3.366 6.098 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.530 -1.157 4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.372 -2.682 4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.056 -1.899 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.237 -0.351 6.246 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.282 -1.440 5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.171 -2.683 6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.712 -0.946 6.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.389 -0.971 7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -9.497 0.233 6.791 1.00 0.00 H new ATOM 397 N THR A 618 -2.479 -3.010 6.554 1.00 0.00 N ATOM 398 CA THR A 618 -1.625 -3.653 7.542 1.00 0.00 C ATOM 399 C THR A 618 -0.707 -2.635 8.212 1.00 0.00 C ATOM 400 O THR A 618 -0.346 -2.784 9.379 1.00 0.00 O ATOM 401 CB THR A 618 -0.795 -4.755 6.883 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.667 -4.523 5.492 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.384 -6.137 7.065 1.00 0.00 C ATOM 0 H THR A 618 -2.197 -3.169 5.587 1.00 0.00 H new ATOM 0 HA THR A 618 -2.262 -4.096 8.308 1.00 0.00 H new ATOM 0 HB THR A 618 0.175 -4.722 7.380 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.231 -3.658 5.343 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.746 -6.872 6.573 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.450 -6.367 8.128 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.380 -6.169 6.624 1.00 0.00 H new ATOM 411 N HIS A 619 -0.334 -1.601 7.465 1.00 0.00 N ATOM 412 CA HIS A 619 0.541 -0.557 7.986 1.00 0.00 C ATOM 413 C HIS A 619 -0.090 0.127 9.195 1.00 0.00 C ATOM 414 O HIS A 619 0.610 0.580 10.100 1.00 0.00 O ATOM 415 CB HIS A 619 0.841 0.477 6.899 1.00 0.00 C ATOM 416 CG HIS A 619 2.101 0.198 6.139 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.261 -0.268 6.719 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.370 0.329 4.815 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.178 -0.402 5.751 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.688 -0.054 4.577 1.00 0.00 N ATOM 0 H HIS A 619 -0.624 -1.464 6.497 1.00 0.00 H new ATOM 0 HA HIS A 619 1.475 -1.023 8.300 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.005 0.511 6.200 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.914 1.463 7.357 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.397 -0.474 7.709 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.673 0.675 4.066 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.188 -0.750 5.911 1.00 0.00 H new