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 172:sc= -0.939 USER MOD Set 1.2: A 602 CYS SG : rot -58:sc= -1.02 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -0.482 K(o=-5.6,f=-6.6) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -3.18 K(o=-5.6,f=-8.1!) 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= -0.0143 X(o=-0.014,f=-0.14) USER MOD Single : A 613 SER OG : rot -100:sc= 1.15 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 59:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.618 2.548 -1.793 1.00 0.00 N ATOM 78 CA CYS A 599 3.342 2.648 -0.364 1.00 0.00 C ATOM 79 C CYS A 599 4.126 3.799 0.264 1.00 0.00 C ATOM 80 O CYS A 599 5.356 3.810 0.229 1.00 0.00 O ATOM 81 CB CYS A 599 3.699 1.336 0.334 1.00 0.00 C ATOM 82 SG CYS A 599 3.229 1.283 2.078 1.00 0.00 S ATOM 0 HA CYS A 599 2.278 2.845 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.211 0.513 -0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.774 1.173 0.252 1.00 0.00 H new ATOM 0 HG CYS A 599 3.419 0.084 2.542 1.00 0.00 H new ATOM 87 N PRO A 600 3.426 4.789 0.850 1.00 0.00 N ATOM 88 CA PRO A 600 4.073 5.941 1.484 1.00 0.00 C ATOM 89 C PRO A 600 4.663 5.607 2.853 1.00 0.00 C ATOM 90 O PRO A 600 5.353 6.428 3.457 1.00 0.00 O ATOM 91 CB PRO A 600 2.929 6.943 1.626 1.00 0.00 C ATOM 92 CG PRO A 600 1.710 6.099 1.769 1.00 0.00 C ATOM 93 CD PRO A 600 1.954 4.865 0.941 1.00 0.00 C ATOM 0 HA PRO A 600 4.917 6.307 0.900 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.070 7.586 2.494 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.861 7.594 0.754 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.537 5.839 2.813 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.825 6.632 1.422 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.536 3.976 1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.496 4.947 -0.045 1.00 0.00 H new ATOM 101 N GLU A 601 4.385 4.400 3.341 1.00 0.00 N ATOM 102 CA GLU A 601 4.888 3.968 4.641 1.00 0.00 C ATOM 103 C GLU A 601 6.206 3.211 4.498 1.00 0.00 C ATOM 104 O GLU A 601 7.028 3.200 5.415 1.00 0.00 O ATOM 105 CB GLU A 601 3.854 3.085 5.341 1.00 0.00 C ATOM 106 CG GLU A 601 2.723 3.869 5.986 1.00 0.00 C ATOM 107 CD GLU A 601 3.212 4.824 7.057 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.850 4.355 8.023 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.958 6.040 6.929 1.00 0.00 O ATOM 0 H GLU A 601 3.816 3.706 2.857 1.00 0.00 H new ATOM 0 HA GLU A 601 5.068 4.858 5.244 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.434 2.387 4.617 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.354 2.490 6.105 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.192 4.431 5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.007 3.173 6.424 1.00 0.00 H new ATOM 116 N CYS A 602 6.402 2.580 3.345 1.00 0.00 N ATOM 117 CA CYS A 602 7.620 1.822 3.086 1.00 0.00 C ATOM 118 C CYS A 602 8.175 2.156 1.704 1.00 0.00 C ATOM 119 O CYS A 602 7.546 2.882 0.935 1.00 0.00 O ATOM 120 CB CYS A 602 7.343 0.321 3.203 1.00 0.00 C ATOM 121 SG CYS A 602 6.179 -0.314 1.976 1.00 0.00 S ATOM 0 H CYS A 602 5.733 2.579 2.575 1.00 0.00 H new ATOM 0 HA CYS A 602 8.366 2.098 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.285 -0.220 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.954 0.111 4.199 1.00 0.00 H new ATOM 0 HG CYS A 602 5.051 0.324 2.077 1.00 0.00 H new ATOM 126 N PRO A 603 9.367 1.636 1.371 1.00 0.00 N ATOM 127 CA PRO A 603 10.003 1.888 0.088 1.00 0.00 C ATOM 128 C PRO A 603 9.609 0.872 -0.981 1.00 0.00 C ATOM 129 O PRO A 603 10.238 0.797 -2.037 1.00 0.00 O ATOM 130 CB PRO A 603 11.489 1.776 0.423 1.00 0.00 C ATOM 131 CG PRO A 603 11.574 0.863 1.609 1.00 0.00 C ATOM 132 CD PRO A 603 10.193 0.769 2.220 1.00 0.00 C ATOM 0 HA PRO A 603 9.711 2.849 -0.335 1.00 0.00 H new ATOM 0 HB2 PRO A 603 12.051 1.374 -0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.913 2.754 0.651 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.926 -0.123 1.307 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.288 1.248 2.337 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.826 -0.257 2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.192 1.107 3.256 1.00 0.00 H new ATOM 140 N LYS A 604 8.566 0.093 -0.707 1.00 0.00 N ATOM 141 CA LYS A 604 8.096 -0.908 -1.653 1.00 0.00 C ATOM 142 C LYS A 604 7.331 -0.253 -2.798 1.00 0.00 C ATOM 143 O LYS A 604 7.178 0.967 -2.835 1.00 0.00 O ATOM 144 CB LYS A 604 7.203 -1.932 -0.949 1.00 0.00 C ATOM 145 CG LYS A 604 7.944 -2.794 0.062 1.00 0.00 C ATOM 146 CD LYS A 604 7.922 -4.262 -0.331 1.00 0.00 C ATOM 147 CE LYS A 604 9.226 -4.956 0.031 1.00 0.00 C ATOM 148 NZ LYS A 604 9.273 -6.352 -0.483 1.00 0.00 N ATOM 0 H LYS A 604 8.033 0.137 0.161 1.00 0.00 H new ATOM 0 HA LYS A 604 8.967 -1.420 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.393 -1.408 -0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.745 -2.578 -1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.976 -2.454 0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.490 -2.673 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.092 -4.761 0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.747 -4.350 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.064 -4.390 -0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.344 -4.964 1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 10.177 -6.790 -0.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.489 -6.899 -0.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.186 -6.344 -1.519 1.00 0.00 H new ATOM 162 N ARG A 605 6.852 -1.071 -3.730 1.00 0.00 N ATOM 163 CA ARG A 605 6.102 -0.566 -4.874 1.00 0.00 C ATOM 164 C ARG A 605 5.150 -1.629 -5.415 1.00 0.00 C ATOM 165 O ARG A 605 5.447 -2.823 -5.370 1.00 0.00 O ATOM 166 CB ARG A 605 7.058 -0.111 -5.979 1.00 0.00 C ATOM 167 CG ARG A 605 8.216 0.734 -5.473 1.00 0.00 C ATOM 168 CD ARG A 605 9.111 1.193 -6.613 1.00 0.00 C ATOM 169 NE ARG A 605 8.794 2.552 -7.045 1.00 0.00 N ATOM 170 CZ ARG A 605 9.191 3.647 -6.401 1.00 0.00 C ATOM 171 NH1 ARG A 605 9.919 3.548 -5.295 1.00 0.00 N ATOM 172 NH2 ARG A 605 8.859 4.845 -6.863 1.00 0.00 N ATOM 0 H ARG A 605 6.970 -2.084 -3.715 1.00 0.00 H new ATOM 0 HA ARG A 605 5.512 0.288 -4.540 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.455 -0.989 -6.488 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.498 0.461 -6.719 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.828 1.603 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.803 0.158 -4.758 1.00 0.00 H new ATOM 0 HD2 ARG A 605 10.153 1.147 -6.297 1.00 0.00 H new ATOM 0 HD3 ARG A 605 9.003 0.510 -7.456 1.00 0.00 H new ATOM 0 HE ARG A 605 8.235 2.669 -7.890 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.177 2.629 -4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.220 4.391 -4.806 1.00 0.00 H new ATOM 0 HH21 ARG A 605 8.299 4.927 -7.712 1.00 0.00 H new ATOM 0 HH22 ARG A 605 9.163 5.684 -6.369 1.00 0.00 H new ATOM 186 N PHE A 606 4.006 -1.185 -5.926 1.00 0.00 N ATOM 187 CA PHE A 606 3.009 -2.096 -6.476 1.00 0.00 C ATOM 188 C PHE A 606 2.527 -1.611 -7.839 1.00 0.00 C ATOM 189 O PHE A 606 2.480 -0.409 -8.100 1.00 0.00 O ATOM 190 CB PHE A 606 1.818 -2.222 -5.524 1.00 0.00 C ATOM 191 CG PHE A 606 2.194 -2.662 -4.138 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.992 -1.863 -3.335 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.745 -3.873 -3.637 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.334 -2.264 -2.058 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.084 -4.279 -2.361 1.00 0.00 C ATOM 196 CZ PHE A 606 2.880 -3.474 -1.571 1.00 0.00 C ATOM 0 H PHE A 606 3.747 -0.200 -5.971 1.00 0.00 H new ATOM 0 HA PHE A 606 3.476 -3.074 -6.596 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.309 -1.260 -5.464 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.106 -2.934 -5.941 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.351 -0.916 -3.712 1.00 0.00 H new ATOM 0 HD2 PHE A 606 1.123 -4.507 -4.251 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.956 -1.632 -1.441 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.727 -5.225 -1.982 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.147 -3.790 -0.573 1.00 0.00 H new ATOM 206 N MET A 607 2.164 -2.553 -8.703 1.00 0.00 N ATOM 207 CA MET A 607 1.678 -2.217 -10.036 1.00 0.00 C ATOM 208 C MET A 607 0.153 -2.215 -10.075 1.00 0.00 C ATOM 209 O MET A 607 -0.450 -2.373 -11.136 1.00 0.00 O ATOM 210 CB MET A 607 2.225 -3.205 -11.067 1.00 0.00 C ATOM 211 CG MET A 607 2.245 -2.655 -12.484 1.00 0.00 C ATOM 212 SD MET A 607 3.851 -1.977 -12.944 1.00 0.00 S ATOM 213 CE MET A 607 4.098 -2.744 -14.543 1.00 0.00 C ATOM 0 H MET A 607 2.197 -3.553 -8.505 1.00 0.00 H new ATOM 0 HA MET A 607 2.031 -1.215 -10.281 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.238 -3.491 -10.783 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.620 -4.111 -11.046 1.00 0.00 H new ATOM 0 HG2 MET A 607 1.977 -3.449 -13.181 1.00 0.00 H new ATOM 0 HG3 MET A 607 1.486 -1.878 -12.579 1.00 0.00 H new ATOM 0 HE1 MET A 607 5.053 -2.421 -14.958 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.099 -3.828 -14.430 1.00 0.00 H new ATOM 0 HE3 MET A 607 3.292 -2.450 -15.216 1.00 0.00 H new ATOM 223 N ARG A 608 -0.466 -2.035 -8.910 1.00 0.00 N ATOM 224 CA ARG A 608 -1.921 -2.012 -8.811 1.00 0.00 C ATOM 225 C ARG A 608 -2.366 -1.198 -7.601 1.00 0.00 C ATOM 226 O ARG A 608 -1.544 -0.772 -6.789 1.00 0.00 O ATOM 227 CB ARG A 608 -2.470 -3.435 -8.707 1.00 0.00 C ATOM 228 CG ARG A 608 -2.638 -4.126 -10.052 1.00 0.00 C ATOM 229 CD ARG A 608 -1.742 -5.349 -10.167 1.00 0.00 C ATOM 230 NE ARG A 608 -1.852 -5.988 -11.476 1.00 0.00 N ATOM 231 CZ ARG A 608 -1.250 -7.131 -11.795 1.00 0.00 C ATOM 232 NH1 ARG A 608 -0.498 -7.764 -10.904 1.00 0.00 N ATOM 233 NH2 ARG A 608 -1.402 -7.644 -13.009 1.00 0.00 N ATOM 0 H ARG A 608 0.019 -1.903 -8.022 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.315 -1.543 -9.713 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.800 -4.029 -8.085 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.435 -3.407 -8.200 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.679 -4.423 -10.182 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.404 -3.426 -10.854 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -0.706 -5.057 -9.992 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -2.007 -6.066 -9.390 1.00 0.00 H new ATOM 0 HE ARG A 608 -2.424 -5.531 -12.187 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -0.379 -7.375 -9.969 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -0.039 -8.640 -11.154 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -1.980 -7.162 -13.698 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -0.941 -8.520 -13.254 1.00 0.00 H new ATOM 247 N SER A 609 -3.672 -0.987 -7.484 1.00 0.00 N ATOM 248 CA SER A 609 -4.228 -0.226 -6.371 1.00 0.00 C ATOM 249 C SER A 609 -5.054 -1.122 -5.451 1.00 0.00 C ATOM 250 O SER A 609 -5.258 -0.803 -4.280 1.00 0.00 O ATOM 251 CB SER A 609 -5.091 0.923 -6.893 1.00 0.00 C ATOM 252 OG SER A 609 -5.772 0.553 -8.079 1.00 0.00 O ATOM 0 H SER A 609 -4.366 -1.332 -8.147 1.00 0.00 H new ATOM 0 HA SER A 609 -3.398 0.183 -5.795 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.814 1.214 -6.131 1.00 0.00 H new ATOM 0 HB3 SER A 609 -4.464 1.793 -7.087 1.00 0.00 H new ATOM 0 HG SER A 609 -6.318 1.305 -8.391 1.00 0.00 H new ATOM 258 N ASP A 610 -5.530 -2.242 -5.988 1.00 0.00 N ATOM 259 CA ASP A 610 -6.335 -3.179 -5.214 1.00 0.00 C ATOM 260 C ASP A 610 -5.514 -3.819 -4.098 1.00 0.00 C ATOM 261 O ASP A 610 -5.955 -3.887 -2.951 1.00 0.00 O ATOM 262 CB ASP A 610 -6.912 -4.262 -6.128 1.00 0.00 C ATOM 263 CG ASP A 610 -8.411 -4.420 -5.962 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.159 -3.571 -6.491 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.837 -5.392 -5.304 1.00 0.00 O ATOM 0 H ASP A 610 -5.372 -2.522 -6.956 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.154 -2.623 -4.758 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.688 -4.015 -7.166 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.423 -5.213 -5.914 1.00 0.00 H new ATOM 270 N HIS A 611 -4.320 -4.293 -4.441 1.00 0.00 N ATOM 271 CA HIS A 611 -3.445 -4.932 -3.468 1.00 0.00 C ATOM 272 C HIS A 611 -2.819 -3.903 -2.536 1.00 0.00 C ATOM 273 O HIS A 611 -2.676 -4.142 -1.337 1.00 0.00 O ATOM 274 CB HIS A 611 -2.351 -5.731 -4.176 1.00 0.00 C ATOM 275 CG HIS A 611 -2.854 -6.974 -4.841 1.00 0.00 C ATOM 276 ND1 HIS A 611 -3.688 -7.886 -4.234 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.625 -7.451 -6.091 1.00 0.00 C ATOM 278 CE1 HIS A 611 -3.934 -8.867 -5.113 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.313 -8.650 -6.256 1.00 0.00 N ATOM 0 H HIS A 611 -3.938 -4.246 -5.385 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.050 -5.613 -2.870 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -1.875 -5.096 -4.923 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.583 -6.002 -3.451 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.007 -6.976 -6.839 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -4.560 -9.724 -4.912 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.333 -9.239 -7.089 1.00 0.00 H new ATOM 287 N LEU A 612 -2.453 -2.755 -3.092 1.00 0.00 N ATOM 288 CA LEU A 612 -1.849 -1.689 -2.305 1.00 0.00 C ATOM 289 C LEU A 612 -2.816 -1.189 -1.233 1.00 0.00 C ATOM 290 O LEU A 612 -2.409 -0.524 -0.282 1.00 0.00 O ATOM 291 CB LEU A 612 -1.427 -0.533 -3.214 1.00 0.00 C ATOM 292 CG LEU A 612 0.035 -0.103 -3.080 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.393 0.916 -4.150 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.298 0.462 -1.692 1.00 0.00 C ATOM 0 H LEU A 612 -2.564 -2.539 -4.083 1.00 0.00 H new ATOM 0 HA LEU A 612 -0.965 -2.091 -1.809 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.612 -0.819 -4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.063 0.326 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 612 0.666 -0.980 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.437 1.210 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 612 0.243 0.476 -5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.244 1.794 -4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.343 0.763 -1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.343 1.328 -1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.083 -0.299 -0.942 1.00 0.00 H new ATOM 306 N SER A 613 -4.097 -1.513 -1.391 1.00 0.00 N ATOM 307 CA SER A 613 -5.111 -1.093 -0.432 1.00 0.00 C ATOM 308 C SER A 613 -5.028 -1.925 0.842 1.00 0.00 C ATOM 309 O SER A 613 -5.138 -1.398 1.949 1.00 0.00 O ATOM 310 CB SER A 613 -6.507 -1.216 -1.045 1.00 0.00 C ATOM 311 OG SER A 613 -6.972 -2.553 -0.993 1.00 0.00 O ATOM 0 H SER A 613 -4.455 -2.063 -2.172 1.00 0.00 H new ATOM 0 HA SER A 613 -4.926 -0.049 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.200 -0.566 -0.511 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.484 -0.876 -2.080 1.00 0.00 H new ATOM 0 HG SER A 613 -6.849 -2.976 -1.868 1.00 0.00 H new ATOM 317 N LYS A 614 -4.831 -3.228 0.677 1.00 0.00 N ATOM 318 CA LYS A 614 -4.730 -4.137 1.813 1.00 0.00 C ATOM 319 C LYS A 614 -3.372 -4.004 2.495 1.00 0.00 C ATOM 320 O LYS A 614 -3.255 -4.182 3.708 1.00 0.00 O ATOM 321 CB LYS A 614 -4.947 -5.581 1.359 1.00 0.00 C ATOM 322 CG LYS A 614 -5.577 -6.465 2.424 1.00 0.00 C ATOM 323 CD LYS A 614 -4.729 -7.696 2.704 1.00 0.00 C ATOM 324 CE LYS A 614 -5.412 -8.630 3.690 1.00 0.00 C ATOM 325 NZ LYS A 614 -5.277 -8.151 5.093 1.00 0.00 N ATOM 0 H LYS A 614 -4.738 -3.679 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.505 -3.870 2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.583 -5.583 0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.989 -6.008 1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.704 -5.893 3.343 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.571 -6.773 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -4.537 -8.227 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -3.761 -7.390 3.102 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -6.468 -8.716 3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -4.981 -9.627 3.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -5.756 -8.815 5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -4.270 -8.093 5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -5.711 -7.210 5.182 1.00 0.00 H new ATOM 339 N HIS A 615 -2.349 -3.692 1.707 1.00 0.00 N ATOM 340 CA HIS A 615 -0.997 -3.538 2.231 1.00 0.00 C ATOM 341 C HIS A 615 -0.921 -2.379 3.221 1.00 0.00 C ATOM 342 O HIS A 615 -0.343 -2.510 4.300 1.00 0.00 O ATOM 343 CB HIS A 615 -0.008 -3.313 1.087 1.00 0.00 C ATOM 344 CG HIS A 615 1.420 -3.255 1.533 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.270 -4.339 1.531 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.147 -2.210 2.001 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.460 -3.928 1.989 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.438 -2.644 2.288 1.00 0.00 N ATOM 0 H HIS A 615 -2.431 -3.541 0.702 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.733 -4.456 2.757 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.120 -4.115 0.358 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.259 -2.382 0.578 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.782 -1.202 2.130 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.325 -4.565 2.099 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.208 -2.084 2.654 1.00 0.00 H new ATOM 356 N ILE A 616 -1.508 -1.246 2.849 1.00 0.00 N ATOM 357 CA ILE A 616 -1.504 -0.068 3.709 1.00 0.00 C ATOM 358 C ILE A 616 -2.369 -0.288 4.946 1.00 0.00 C ATOM 359 O ILE A 616 -2.105 0.276 6.008 1.00 0.00 O ATOM 360 CB ILE A 616 -2.006 1.182 2.956 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.212 1.379 1.664 1.00 0.00 C ATOM 362 CG2 ILE A 616 -1.903 2.418 3.840 1.00 0.00 C ATOM 363 CD1 ILE A 616 -1.899 2.286 0.666 1.00 0.00 C ATOM 0 H ILE A 616 -1.991 -1.119 1.960 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.471 0.096 4.017 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.055 1.032 2.699 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.234 1.794 1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.039 0.407 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.262 3.289 3.291 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.510 2.277 4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -0.863 2.574 4.128 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.280 2.381 -0.226 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -2.865 1.861 0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.048 3.270 1.111 1.00 0.00 H new ATOM 375 N LYS A 617 -3.403 -1.110 4.803 1.00 0.00 N ATOM 376 CA LYS A 617 -4.304 -1.403 5.911 1.00 0.00 C ATOM 377 C LYS A 617 -3.552 -2.056 7.065 1.00 0.00 C ATOM 378 O LYS A 617 -3.909 -1.881 8.230 1.00 0.00 O ATOM 379 CB LYS A 617 -5.439 -2.316 5.446 1.00 0.00 C ATOM 380 CG LYS A 617 -6.534 -1.588 4.684 1.00 0.00 C ATOM 381 CD LYS A 617 -7.376 -0.724 5.610 1.00 0.00 C ATOM 382 CE LYS A 617 -8.147 0.333 4.836 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.666 1.406 5.728 1.00 0.00 N ATOM 0 H LYS A 617 -3.638 -1.585 3.931 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.726 -0.461 6.262 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.026 -3.100 4.811 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.878 -2.807 6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.087 -0.965 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.173 -2.314 4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.074 -1.353 6.162 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -6.732 -0.241 6.345 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -7.499 0.773 4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.979 -0.136 4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.186 2.107 5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.305 0.990 6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -7.871 1.871 6.210 1.00 0.00 H new ATOM 397 N THR A 618 -2.509 -2.809 6.733 1.00 0.00 N ATOM 398 CA THR A 618 -1.705 -3.487 7.740 1.00 0.00 C ATOM 399 C THR A 618 -0.717 -2.521 8.387 1.00 0.00 C ATOM 400 O THR A 618 -0.345 -2.683 9.549 1.00 0.00 O ATOM 401 CB THR A 618 -0.957 -4.666 7.115 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.818 -4.488 5.715 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.641 -5.997 7.345 1.00 0.00 C ATOM 0 H THR A 618 -2.201 -2.965 5.773 1.00 0.00 H new ATOM 0 HA THR A 618 -2.374 -3.863 8.514 1.00 0.00 H new ATOM 0 HB THR A 618 0.015 -4.686 7.607 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.329 -3.657 5.538 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.059 -6.791 6.876 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.717 -6.187 8.416 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.640 -5.973 6.909 1.00 0.00 H new ATOM 411 N HIS A 619 -0.298 -1.514 7.626 1.00 0.00 N ATOM 412 CA HIS A 619 0.644 -0.520 8.127 1.00 0.00 C ATOM 413 C HIS A 619 0.069 0.214 9.334 1.00 0.00 C ATOM 414 O HIS A 619 0.809 0.675 10.203 1.00 0.00 O ATOM 415 CB HIS A 619 0.994 0.483 7.025 1.00 0.00 C ATOM 416 CG HIS A 619 2.217 0.114 6.243 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.387 -0.338 6.812 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.438 0.138 4.903 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.263 -0.569 5.824 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.735 -0.297 4.647 1.00 0.00 N ATOM 0 H HIS A 619 -0.596 -1.365 6.662 1.00 0.00 H new ATOM 0 HA HIS A 619 1.551 -1.039 8.438 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.149 0.569 6.342 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.143 1.465 7.473 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.557 -0.473 7.809 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.722 0.446 4.156 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.270 -0.931 5.973 1.00 0.00 H new