USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 -159:sc= -1.15 USER MOD Set 1.2: A 602 CYS SG : rot 42:sc= -2.3 USER MOD Set 1.3: A 615 HIS : no HD1:sc= 0.0669 K(o=-6.4,f=-8.7) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -3.06 K(o=-6.4,f=-8.7!) 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= -0.0668 X(o=-0.067,f=0) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 4.369 3.377 -2.141 1.00 0.00 N ATOM 78 CA CYS A 599 3.855 3.545 -0.787 1.00 0.00 C ATOM 79 C CYS A 599 4.475 4.770 -0.117 1.00 0.00 C ATOM 80 O CYS A 599 5.680 4.999 -0.220 1.00 0.00 O ATOM 81 CB CYS A 599 4.142 2.297 0.047 1.00 0.00 C ATOM 82 SG CYS A 599 2.809 1.849 1.182 1.00 0.00 S ATOM 0 HA CYS A 599 2.777 3.693 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.331 1.459 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 599 5.055 2.458 0.620 1.00 0.00 H new ATOM 0 HG CYS A 599 3.279 1.087 2.124 1.00 0.00 H new ATOM 87 N PRO A 600 3.659 5.578 0.583 1.00 0.00 N ATOM 88 CA PRO A 600 4.139 6.779 1.269 1.00 0.00 C ATOM 89 C PRO A 600 4.852 6.458 2.580 1.00 0.00 C ATOM 90 O PRO A 600 5.519 7.316 3.159 1.00 0.00 O ATOM 91 CB PRO A 600 2.854 7.559 1.537 1.00 0.00 C ATOM 92 CG PRO A 600 1.804 6.512 1.679 1.00 0.00 C ATOM 93 CD PRO A 600 2.205 5.385 0.762 1.00 0.00 C ATOM 0 HA PRO A 600 4.874 7.323 0.677 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.937 8.162 2.441 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.626 8.241 0.718 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.735 6.168 2.711 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.824 6.905 1.407 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.981 4.413 1.201 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.675 5.435 -0.189 1.00 0.00 H new ATOM 101 N GLU A 601 4.705 5.221 3.047 1.00 0.00 N ATOM 102 CA GLU A 601 5.334 4.796 4.293 1.00 0.00 C ATOM 103 C GLU A 601 6.543 3.902 4.026 1.00 0.00 C ATOM 104 O GLU A 601 7.466 3.837 4.837 1.00 0.00 O ATOM 105 CB GLU A 601 4.323 4.055 5.171 1.00 0.00 C ATOM 106 CG GLU A 601 2.993 4.778 5.310 1.00 0.00 C ATOM 107 CD GLU A 601 2.867 5.519 6.627 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.480 6.599 6.762 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.156 5.019 7.524 1.00 0.00 O ATOM 0 H GLU A 601 4.157 4.497 2.582 1.00 0.00 H new ATOM 0 HA GLU A 601 5.678 5.689 4.815 1.00 0.00 H new ATOM 0 HB2 GLU A 601 4.147 3.065 4.751 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.753 3.909 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.880 5.484 4.488 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.181 4.056 5.224 1.00 0.00 H new ATOM 116 N CYS A 602 6.533 3.216 2.886 1.00 0.00 N ATOM 117 CA CYS A 602 7.633 2.331 2.522 1.00 0.00 C ATOM 118 C CYS A 602 8.027 2.529 1.061 1.00 0.00 C ATOM 119 O CYS A 602 7.390 3.291 0.335 1.00 0.00 O ATOM 120 CB CYS A 602 7.250 0.868 2.777 1.00 0.00 C ATOM 121 SG CYS A 602 6.031 0.199 1.621 1.00 0.00 S ATOM 0 H CYS A 602 5.778 3.256 2.201 1.00 0.00 H new ATOM 0 HA CYS A 602 8.492 2.581 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.151 0.256 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.858 0.780 3.790 1.00 0.00 H new ATOM 0 HG CYS A 602 6.313 0.596 0.416 1.00 0.00 H new ATOM 126 N PRO A 603 9.089 1.844 0.613 1.00 0.00 N ATOM 127 CA PRO A 603 9.575 1.942 -0.752 1.00 0.00 C ATOM 128 C PRO A 603 8.943 0.906 -1.680 1.00 0.00 C ATOM 129 O PRO A 603 9.046 1.013 -2.902 1.00 0.00 O ATOM 130 CB PRO A 603 11.072 1.683 -0.590 1.00 0.00 C ATOM 131 CG PRO A 603 11.203 0.820 0.631 1.00 0.00 C ATOM 132 CD PRO A 603 9.908 0.920 1.407 1.00 0.00 C ATOM 0 HA PRO A 603 9.333 2.900 -1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.481 1.184 -1.469 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.621 2.617 -0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.401 -0.214 0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.042 1.149 1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.427 -0.053 1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.075 1.300 2.415 1.00 0.00 H new ATOM 140 N LYS A 604 8.290 -0.095 -1.096 1.00 0.00 N ATOM 141 CA LYS A 604 7.645 -1.145 -1.876 1.00 0.00 C ATOM 142 C LYS A 604 6.586 -0.560 -2.807 1.00 0.00 C ATOM 143 O LYS A 604 5.994 0.479 -2.514 1.00 0.00 O ATOM 144 CB LYS A 604 7.011 -2.184 -0.947 1.00 0.00 C ATOM 145 CG LYS A 604 7.805 -3.476 -0.848 1.00 0.00 C ATOM 146 CD LYS A 604 7.420 -4.452 -1.947 1.00 0.00 C ATOM 147 CE LYS A 604 8.382 -4.376 -3.122 1.00 0.00 C ATOM 148 NZ LYS A 604 7.954 -5.249 -4.249 1.00 0.00 N ATOM 0 H LYS A 604 8.194 -0.200 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 604 8.407 -1.631 -2.485 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.908 -1.754 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.006 -2.411 -1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.870 -3.255 -0.913 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.633 -3.936 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.411 -5.466 -1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.408 -4.235 -2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.451 -3.345 -3.468 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.379 -4.670 -2.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 8.637 -5.168 -5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.912 -6.237 -3.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 7.013 -4.953 -4.580 1.00 0.00 H new ATOM 162 N ARG A 605 6.354 -1.234 -3.929 1.00 0.00 N ATOM 163 CA ARG A 605 5.367 -0.783 -4.903 1.00 0.00 C ATOM 164 C ARG A 605 4.349 -1.881 -5.193 1.00 0.00 C ATOM 165 O ARG A 605 4.619 -3.063 -4.978 1.00 0.00 O ATOM 166 CB ARG A 605 6.060 -0.353 -6.198 1.00 0.00 C ATOM 167 CG ARG A 605 6.976 0.848 -6.026 1.00 0.00 C ATOM 168 CD ARG A 605 7.532 1.321 -7.360 1.00 0.00 C ATOM 169 NE ARG A 605 8.503 0.381 -7.912 1.00 0.00 N ATOM 170 CZ ARG A 605 9.391 0.698 -8.852 1.00 0.00 C ATOM 171 NH1 ARG A 605 9.432 1.929 -9.348 1.00 0.00 N ATOM 172 NH2 ARG A 605 10.240 -0.218 -9.296 1.00 0.00 N ATOM 0 H ARG A 605 6.837 -2.095 -4.186 1.00 0.00 H new ATOM 0 HA ARG A 605 4.839 0.072 -4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 605 6.641 -1.190 -6.585 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.302 -0.118 -6.945 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.427 1.661 -5.551 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.798 0.587 -5.360 1.00 0.00 H new ATOM 0 HD2 ARG A 605 6.713 1.454 -8.067 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.003 2.295 -7.231 1.00 0.00 H new ATOM 0 HE ARG A 605 8.501 -0.575 -7.557 1.00 0.00 H new ATOM 0 HH11 ARG A 605 8.781 2.637 -9.009 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.114 2.166 -10.068 1.00 0.00 H new ATOM 0 HH21 ARG A 605 10.213 -1.165 -8.918 1.00 0.00 H new ATOM 0 HH22 ARG A 605 10.921 0.024 -10.016 1.00 0.00 H new ATOM 186 N PHE A 606 3.176 -1.485 -5.678 1.00 0.00 N ATOM 187 CA PHE A 606 2.118 -2.440 -5.992 1.00 0.00 C ATOM 188 C PHE A 606 1.547 -2.189 -7.384 1.00 0.00 C ATOM 189 O PHE A 606 1.460 -1.047 -7.834 1.00 0.00 O ATOM 190 CB PHE A 606 0.998 -2.353 -4.952 1.00 0.00 C ATOM 191 CG PHE A 606 1.446 -2.677 -3.554 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.391 -1.891 -2.914 1.00 0.00 C ATOM 193 CD2 PHE A 606 0.919 -3.767 -2.881 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.802 -2.186 -1.628 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.327 -4.067 -1.595 1.00 0.00 C ATOM 196 CZ PHE A 606 2.269 -3.276 -0.968 1.00 0.00 C ATOM 0 H PHE A 606 2.934 -0.511 -5.862 1.00 0.00 H new ATOM 0 HA PHE A 606 2.553 -3.439 -5.971 1.00 0.00 H new ATOM 0 HB2 PHE A 606 0.579 -1.347 -4.966 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.197 -3.036 -5.235 1.00 0.00 H new ATOM 0 HD1 PHE A 606 2.811 -1.038 -3.426 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.181 -4.389 -3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.539 -1.565 -1.140 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.909 -4.920 -1.081 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.589 -3.509 0.037 1.00 0.00 H new ATOM 206 N MET A 607 1.153 -3.264 -8.059 1.00 0.00 N ATOM 207 CA MET A 607 0.584 -3.160 -9.398 1.00 0.00 C ATOM 208 C MET A 607 -0.942 -3.166 -9.342 1.00 0.00 C ATOM 209 O MET A 607 -1.607 -3.572 -10.295 1.00 0.00 O ATOM 210 CB MET A 607 1.081 -4.311 -10.277 1.00 0.00 C ATOM 211 CG MET A 607 2.237 -3.926 -11.185 1.00 0.00 C ATOM 212 SD MET A 607 3.343 -5.308 -11.526 1.00 0.00 S ATOM 213 CE MET A 607 4.235 -4.685 -12.949 1.00 0.00 C ATOM 0 H MET A 607 1.217 -4.217 -7.701 1.00 0.00 H new ATOM 0 HA MET A 607 0.909 -2.215 -9.833 1.00 0.00 H new ATOM 0 HB2 MET A 607 1.391 -5.138 -9.638 1.00 0.00 H new ATOM 0 HB3 MET A 607 0.255 -4.674 -10.888 1.00 0.00 H new ATOM 0 HG2 MET A 607 1.843 -3.541 -12.125 1.00 0.00 H new ATOM 0 HG3 MET A 607 2.804 -3.118 -10.722 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.960 -5.430 -13.279 1.00 0.00 H new ATOM 0 HE2 MET A 607 3.533 -4.479 -13.757 1.00 0.00 H new ATOM 0 HE3 MET A 607 4.756 -3.767 -12.678 1.00 0.00 H new ATOM 223 N ARG A 608 -1.489 -2.711 -8.219 1.00 0.00 N ATOM 224 CA ARG A 608 -2.934 -2.662 -8.034 1.00 0.00 C ATOM 225 C ARG A 608 -3.296 -1.748 -6.867 1.00 0.00 C ATOM 226 O ARG A 608 -2.422 -1.295 -6.128 1.00 0.00 O ATOM 227 CB ARG A 608 -3.486 -4.069 -7.791 1.00 0.00 C ATOM 228 CG ARG A 608 -4.260 -4.631 -8.972 1.00 0.00 C ATOM 229 CD ARG A 608 -3.447 -5.667 -9.732 1.00 0.00 C ATOM 230 NE ARG A 608 -3.649 -5.570 -11.176 1.00 0.00 N ATOM 231 CZ ARG A 608 -2.888 -6.192 -12.074 1.00 0.00 C ATOM 232 NH1 ARG A 608 -1.876 -6.956 -11.683 1.00 0.00 N ATOM 233 NH2 ARG A 608 -3.141 -6.048 -13.368 1.00 0.00 N ATOM 0 H ARG A 608 -0.951 -2.370 -7.422 1.00 0.00 H new ATOM 0 HA ARG A 608 -3.383 -2.259 -8.942 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.659 -4.739 -7.557 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -4.137 -4.049 -6.917 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -5.187 -5.083 -8.619 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -4.537 -3.820 -9.645 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.389 -5.536 -9.504 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.725 -6.665 -9.393 1.00 0.00 H new ATOM 0 HE ARG A 608 -4.418 -4.992 -11.516 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -1.677 -7.070 -10.689 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -1.297 -7.430 -12.376 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -3.918 -5.461 -13.674 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -2.559 -6.524 -14.057 1.00 0.00 H new ATOM 247 N SER A 609 -4.587 -1.480 -6.708 1.00 0.00 N ATOM 248 CA SER A 609 -5.061 -0.619 -5.630 1.00 0.00 C ATOM 249 C SER A 609 -5.832 -1.420 -4.583 1.00 0.00 C ATOM 250 O SER A 609 -5.968 -0.990 -3.437 1.00 0.00 O ATOM 251 CB SER A 609 -5.949 0.493 -6.193 1.00 0.00 C ATOM 252 OG SER A 609 -5.191 1.654 -6.483 1.00 0.00 O ATOM 0 H SER A 609 -5.324 -1.846 -7.311 1.00 0.00 H new ATOM 0 HA SER A 609 -4.190 -0.175 -5.148 1.00 0.00 H new ATOM 0 HB2 SER A 609 -6.445 0.143 -7.098 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.732 0.736 -5.475 1.00 0.00 H new ATOM 0 HG SER A 609 -5.781 2.349 -6.843 1.00 0.00 H new ATOM 258 N ASP A 610 -6.338 -2.584 -4.982 1.00 0.00 N ATOM 259 CA ASP A 610 -7.097 -3.438 -4.076 1.00 0.00 C ATOM 260 C ASP A 610 -6.228 -3.926 -2.920 1.00 0.00 C ATOM 261 O ASP A 610 -6.634 -3.865 -1.759 1.00 0.00 O ATOM 262 CB ASP A 610 -7.672 -4.635 -4.836 1.00 0.00 C ATOM 263 CG ASP A 610 -9.050 -5.026 -4.339 1.00 0.00 C ATOM 264 OD1 ASP A 610 -10.006 -4.258 -4.574 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.172 -6.101 -3.714 1.00 0.00 O ATOM 0 H ASP A 610 -6.236 -2.956 -5.926 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.914 -2.847 -3.663 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.726 -4.396 -5.898 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.997 -5.485 -4.734 1.00 0.00 H new ATOM 270 N HIS A 611 -5.035 -4.416 -3.243 1.00 0.00 N ATOM 271 CA HIS A 611 -4.118 -4.918 -2.230 1.00 0.00 C ATOM 272 C HIS A 611 -3.466 -3.774 -1.465 1.00 0.00 C ATOM 273 O HIS A 611 -3.272 -3.857 -0.252 1.00 0.00 O ATOM 274 CB HIS A 611 -3.045 -5.800 -2.871 1.00 0.00 C ATOM 275 CG HIS A 611 -3.604 -6.907 -3.709 1.00 0.00 C ATOM 276 ND1 HIS A 611 -3.763 -8.201 -3.266 1.00 0.00 N ATOM 277 CD2 HIS A 611 -4.048 -6.893 -4.992 1.00 0.00 C ATOM 278 CE1 HIS A 611 -4.286 -8.918 -4.270 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.478 -8.171 -5.340 1.00 0.00 N ATOM 0 H HIS A 611 -4.682 -4.475 -4.198 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.694 -5.517 -1.524 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.397 -5.179 -3.489 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.422 -6.228 -2.086 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.065 -6.029 -5.639 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -4.520 -9.971 -4.211 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.862 -8.468 -6.237 1.00 0.00 H new ATOM 287 N LEU A 612 -3.134 -2.706 -2.178 1.00 0.00 N ATOM 288 CA LEU A 612 -2.509 -1.544 -1.559 1.00 0.00 C ATOM 289 C LEU A 612 -3.416 -0.946 -0.484 1.00 0.00 C ATOM 290 O LEU A 612 -2.961 -0.188 0.371 1.00 0.00 O ATOM 291 CB LEU A 612 -2.182 -0.490 -2.620 1.00 0.00 C ATOM 292 CG LEU A 612 -0.728 -0.016 -2.634 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.521 1.037 -3.713 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.330 0.530 -1.271 1.00 0.00 C ATOM 0 H LEU A 612 -3.286 -2.620 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.583 -1.868 -1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.425 -0.897 -3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.828 0.374 -2.464 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.090 -0.870 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.519 1.363 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.764 0.613 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.170 1.891 -3.517 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.708 0.862 -1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.973 1.372 -1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.439 -0.252 -0.520 1.00 0.00 H new ATOM 306 N SER A 613 -4.701 -1.294 -0.531 1.00 0.00 N ATOM 307 CA SER A 613 -5.661 -0.789 0.443 1.00 0.00 C ATOM 308 C SER A 613 -5.440 -1.437 1.805 1.00 0.00 C ATOM 309 O SER A 613 -5.488 -0.769 2.838 1.00 0.00 O ATOM 310 CB SER A 613 -7.091 -1.052 -0.034 1.00 0.00 C ATOM 311 OG SER A 613 -8.038 -0.591 0.913 1.00 0.00 O ATOM 0 H SER A 613 -5.098 -1.921 -1.231 1.00 0.00 H new ATOM 0 HA SER A 613 -5.512 0.286 0.541 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.256 -0.554 -0.990 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.231 -2.120 -0.202 1.00 0.00 H new ATOM 0 HG SER A 613 -8.944 -0.770 0.584 1.00 0.00 H new ATOM 317 N LYS A 614 -5.195 -2.743 1.799 1.00 0.00 N ATOM 318 CA LYS A 614 -4.964 -3.483 3.035 1.00 0.00 C ATOM 319 C LYS A 614 -3.566 -3.208 3.580 1.00 0.00 C ATOM 320 O LYS A 614 -3.349 -3.214 4.791 1.00 0.00 O ATOM 321 CB LYS A 614 -5.146 -4.983 2.797 1.00 0.00 C ATOM 322 CG LYS A 614 -5.743 -5.718 3.986 1.00 0.00 C ATOM 323 CD LYS A 614 -4.730 -5.877 5.109 1.00 0.00 C ATOM 324 CE LYS A 614 -4.908 -7.199 5.839 1.00 0.00 C ATOM 325 NZ LYS A 614 -3.624 -7.945 5.957 1.00 0.00 N ATOM 0 H LYS A 614 -5.151 -3.311 0.953 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.694 -3.148 3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.789 -5.130 1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.179 -5.424 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.612 -5.172 4.353 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.094 -6.700 3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -3.721 -5.819 4.701 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -4.836 -5.053 5.815 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -5.313 -7.013 6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -5.637 -7.812 5.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -3.788 -8.840 6.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -3.250 -8.145 5.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -2.936 -7.371 6.486 1.00 0.00 H new ATOM 339 N HIS A 615 -2.621 -2.969 2.676 1.00 0.00 N ATOM 340 CA HIS A 615 -1.242 -2.695 3.065 1.00 0.00 C ATOM 341 C HIS A 615 -1.130 -1.352 3.781 1.00 0.00 C ATOM 342 O HIS A 615 -0.551 -1.263 4.864 1.00 0.00 O ATOM 343 CB HIS A 615 -0.332 -2.706 1.836 1.00 0.00 C ATOM 344 CG HIS A 615 1.119 -2.537 2.164 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.888 -3.507 2.768 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.943 -1.479 1.961 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.128 -3.019 2.910 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.214 -1.791 2.435 1.00 0.00 N ATOM 0 H HIS A 615 -2.785 -2.960 1.669 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.925 -3.479 3.753 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.468 -3.646 1.302 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.639 -1.908 1.160 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.658 -0.543 1.504 1.00 0.00 H new ATOM 0 HE1 HIS A 615 3.950 -3.560 3.355 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.041 -1.194 2.419 1.00 0.00 H new ATOM 356 N ILE A 616 -1.686 -0.310 3.171 1.00 0.00 N ATOM 357 CA ILE A 616 -1.646 1.026 3.754 1.00 0.00 C ATOM 358 C ILE A 616 -2.430 1.079 5.062 1.00 0.00 C ATOM 359 O ILE A 616 -2.109 1.860 5.957 1.00 0.00 O ATOM 360 CB ILE A 616 -2.211 2.084 2.785 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.506 1.996 1.430 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.060 3.479 3.373 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.344 2.509 0.279 1.00 0.00 C ATOM 0 H ILE A 616 -2.169 -0.365 2.274 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.598 1.251 3.951 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.272 1.885 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.577 2.565 1.475 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.235 0.958 1.237 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.464 4.213 2.676 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.603 3.537 4.316 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.005 3.688 3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.782 2.416 -0.650 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.261 1.924 0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.594 3.556 0.449 1.00 0.00 H new ATOM 375 N LYS A 617 -3.459 0.243 5.166 1.00 0.00 N ATOM 376 CA LYS A 617 -4.287 0.197 6.367 1.00 0.00 C ATOM 377 C LYS A 617 -3.441 -0.098 7.602 1.00 0.00 C ATOM 378 O LYS A 617 -3.581 0.558 8.634 1.00 0.00 O ATOM 379 CB LYS A 617 -5.380 -0.863 6.219 1.00 0.00 C ATOM 380 CG LYS A 617 -6.665 -0.330 5.608 1.00 0.00 C ATOM 381 CD LYS A 617 -7.328 0.697 6.512 1.00 0.00 C ATOM 382 CE LYS A 617 -7.852 1.883 5.718 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.973 2.569 6.417 1.00 0.00 N ATOM 0 H LYS A 617 -3.739 -0.411 4.435 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.753 1.174 6.493 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.003 -1.677 5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.601 -1.284 7.200 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.449 0.122 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.353 -1.156 5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.150 0.229 7.054 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -6.612 1.044 7.257 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -7.042 2.592 5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.189 1.544 4.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.301 3.371 5.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.757 1.900 6.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -8.645 2.916 7.341 1.00 0.00 H new ATOM 397 N THR A 618 -2.562 -1.087 7.488 1.00 0.00 N ATOM 398 CA THR A 618 -1.691 -1.468 8.594 1.00 0.00 C ATOM 399 C THR A 618 -0.610 -0.416 8.824 1.00 0.00 C ATOM 400 O THR A 618 -0.112 -0.258 9.939 1.00 0.00 O ATOM 401 CB THR A 618 -1.047 -2.828 8.319 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.259 -3.241 9.421 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.161 -2.835 7.093 1.00 0.00 C ATOM 0 H THR A 618 -2.433 -1.640 6.641 1.00 0.00 H new ATOM 0 HA THR A 618 -2.300 -1.539 9.495 1.00 0.00 H new ATOM 0 HB THR A 618 -1.879 -3.512 8.149 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.143 -4.113 9.227 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.263 -3.830 6.957 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.751 -2.569 6.216 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.644 -2.112 7.222 1.00 0.00 H new ATOM 411 N HIS A 619 -0.250 0.301 7.763 1.00 0.00 N ATOM 412 CA HIS A 619 0.772 1.337 7.853 1.00 0.00 C ATOM 413 C HIS A 619 0.378 2.407 8.867 1.00 0.00 C ATOM 414 O HIS A 619 1.235 3.022 9.501 1.00 0.00 O ATOM 415 CB HIS A 619 1.002 1.978 6.481 1.00 0.00 C ATOM 416 CG HIS A 619 2.181 1.417 5.746 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.286 0.875 6.364 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.413 1.320 4.411 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.135 0.474 5.409 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.653 0.721 4.207 1.00 0.00 N ATOM 0 H HIS A 619 -0.651 0.183 6.832 1.00 0.00 H new ATOM 0 HA HIS A 619 1.698 0.869 8.188 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.108 1.844 5.872 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.142 3.051 6.610 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.432 0.793 7.370 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.743 1.654 3.633 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.091 0.009 5.599 1.00 0.00 H new