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 100:sc= -1.7 USER MOD Set 1.2: A 602 CYS SG : rot -151:sc= -0.672 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -0.793 K(o=-4.5,f=-12!) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.38 K(o=-4.5,f=-11!) 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=-0.072) 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 4.277 3.211 -1.847 1.00 0.00 N ATOM 78 CA CYS A 599 3.879 3.369 -0.453 1.00 0.00 C ATOM 79 C CYS A 599 4.690 4.473 0.224 1.00 0.00 C ATOM 80 O CYS A 599 5.898 4.583 0.014 1.00 0.00 O ATOM 81 CB CYS A 599 4.060 2.052 0.302 1.00 0.00 C ATOM 82 SG CYS A 599 2.581 1.504 1.185 1.00 0.00 S ATOM 0 HA CYS A 599 2.826 3.651 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.357 1.277 -0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.877 2.163 1.015 1.00 0.00 H new ATOM 0 HG CYS A 599 1.972 0.592 0.487 1.00 0.00 H new ATOM 87 N PRO A 600 4.035 5.310 1.049 1.00 0.00 N ATOM 88 CA PRO A 600 4.701 6.404 1.754 1.00 0.00 C ATOM 89 C PRO A 600 5.405 5.938 3.026 1.00 0.00 C ATOM 90 O PRO A 600 6.292 6.619 3.540 1.00 0.00 O ATOM 91 CB PRO A 600 3.544 7.337 2.095 1.00 0.00 C ATOM 92 CG PRO A 600 2.378 6.428 2.286 1.00 0.00 C ATOM 93 CD PRO A 600 2.592 5.257 1.359 1.00 0.00 C ATOM 0 HA PRO A 600 5.486 6.865 1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.751 7.913 2.997 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.362 8.054 1.294 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.311 6.096 3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.444 6.941 2.054 1.00 0.00 H new ATOM 0 HD2 PRO A 600 2.320 4.315 1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.986 5.345 0.457 1.00 0.00 H new ATOM 101 N GLU A 601 5.000 4.776 3.531 1.00 0.00 N ATOM 102 CA GLU A 601 5.591 4.224 4.746 1.00 0.00 C ATOM 103 C GLU A 601 6.785 3.330 4.424 1.00 0.00 C ATOM 104 O GLU A 601 7.691 3.173 5.242 1.00 0.00 O ATOM 105 CB GLU A 601 4.545 3.431 5.531 1.00 0.00 C ATOM 106 CG GLU A 601 3.336 4.258 5.938 1.00 0.00 C ATOM 107 CD GLU A 601 3.637 5.207 7.082 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.886 4.722 8.206 1.00 0.00 O ATOM 109 OE2 GLU A 601 3.625 6.434 6.853 1.00 0.00 O ATOM 0 H GLU A 601 4.266 4.200 3.119 1.00 0.00 H new ATOM 0 HA GLU A 601 5.943 5.057 5.354 1.00 0.00 H new ATOM 0 HB2 GLU A 601 4.211 2.588 4.927 1.00 0.00 H new ATOM 0 HB3 GLU A 601 5.010 3.018 6.426 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.986 4.830 5.079 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.525 3.590 6.228 1.00 0.00 H new ATOM 116 N CYS A 602 6.784 2.746 3.229 1.00 0.00 N ATOM 117 CA CYS A 602 7.870 1.871 2.808 1.00 0.00 C ATOM 118 C CYS A 602 8.323 2.217 1.393 1.00 0.00 C ATOM 119 O CYS A 602 7.714 3.050 0.723 1.00 0.00 O ATOM 120 CB CYS A 602 7.434 0.404 2.881 1.00 0.00 C ATOM 121 SG CYS A 602 6.148 -0.053 1.696 1.00 0.00 S ATOM 0 H CYS A 602 6.044 2.864 2.537 1.00 0.00 H new ATOM 0 HA CYS A 602 8.711 2.020 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.305 -0.230 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 602 7.074 0.194 3.888 1.00 0.00 H new ATOM 0 HG CYS A 602 5.434 -1.024 2.184 1.00 0.00 H new ATOM 126 N PRO A 603 9.405 1.580 0.920 1.00 0.00 N ATOM 127 CA PRO A 603 9.942 1.819 -0.408 1.00 0.00 C ATOM 128 C PRO A 603 9.333 0.898 -1.462 1.00 0.00 C ATOM 129 O PRO A 603 9.485 1.129 -2.661 1.00 0.00 O ATOM 130 CB PRO A 603 11.430 1.527 -0.224 1.00 0.00 C ATOM 131 CG PRO A 603 11.517 0.552 0.913 1.00 0.00 C ATOM 132 CD PRO A 603 10.194 0.577 1.645 1.00 0.00 C ATOM 0 HA PRO A 603 9.727 2.825 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.862 1.108 -1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.983 2.439 -0.000 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.729 -0.450 0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.331 0.821 1.586 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.710 -0.400 1.628 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.322 0.851 2.692 1.00 0.00 H new ATOM 140 N LYS A 604 8.642 -0.145 -1.009 1.00 0.00 N ATOM 141 CA LYS A 604 8.010 -1.094 -1.918 1.00 0.00 C ATOM 142 C LYS A 604 6.987 -0.395 -2.807 1.00 0.00 C ATOM 143 O LYS A 604 6.263 0.492 -2.356 1.00 0.00 O ATOM 144 CB LYS A 604 7.334 -2.217 -1.129 1.00 0.00 C ATOM 145 CG LYS A 604 8.292 -3.308 -0.678 1.00 0.00 C ATOM 146 CD LYS A 604 8.957 -2.953 0.642 1.00 0.00 C ATOM 147 CE LYS A 604 9.690 -4.146 1.234 1.00 0.00 C ATOM 148 NZ LYS A 604 10.946 -4.449 0.494 1.00 0.00 N ATOM 0 H LYS A 604 8.506 -0.353 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 604 8.786 -1.522 -2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.845 -1.790 -0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.553 -2.663 -1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.751 -4.248 -0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.055 -3.463 -1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 604 9.659 -2.133 0.488 1.00 0.00 H new ATOM 0 HD3 LYS A 604 8.204 -2.601 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.924 -3.946 2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.038 -5.019 1.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 11.416 -5.269 0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 10.721 -4.665 -0.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 11.580 -3.625 0.534 1.00 0.00 H new ATOM 162 N ARG A 605 6.931 -0.800 -4.072 1.00 0.00 N ATOM 163 CA ARG A 605 5.994 -0.211 -5.022 1.00 0.00 C ATOM 164 C ARG A 605 5.027 -1.262 -5.555 1.00 0.00 C ATOM 165 O ARG A 605 5.387 -2.429 -5.711 1.00 0.00 O ATOM 166 CB ARG A 605 6.752 0.439 -6.181 1.00 0.00 C ATOM 167 CG ARG A 605 7.573 1.649 -5.769 1.00 0.00 C ATOM 168 CD ARG A 605 8.858 1.755 -6.575 1.00 0.00 C ATOM 169 NE ARG A 605 9.040 3.089 -7.142 1.00 0.00 N ATOM 170 CZ ARG A 605 8.417 3.520 -8.237 1.00 0.00 C ATOM 171 NH1 ARG A 605 7.573 2.727 -8.884 1.00 0.00 N ATOM 172 NH2 ARG A 605 8.639 4.748 -8.686 1.00 0.00 N ATOM 0 H ARG A 605 7.523 -1.533 -4.463 1.00 0.00 H new ATOM 0 HA ARG A 605 5.418 0.553 -4.501 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.413 -0.301 -6.632 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.038 0.739 -6.948 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.981 2.554 -5.906 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.813 1.582 -4.708 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.708 1.514 -5.936 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.844 1.018 -7.378 1.00 0.00 H new ATOM 0 HE ARG A 605 9.682 3.727 -6.672 1.00 0.00 H new ATOM 0 HH11 ARG A 605 7.398 1.782 -8.543 1.00 0.00 H new ATOM 0 HH12 ARG A 605 7.099 3.063 -9.722 1.00 0.00 H new ATOM 0 HH21 ARG A 605 9.287 5.362 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 605 8.162 5.078 -9.525 1.00 0.00 H new ATOM 186 N PHE A 606 3.797 -0.841 -5.832 1.00 0.00 N ATOM 187 CA PHE A 606 2.776 -1.746 -6.347 1.00 0.00 C ATOM 188 C PHE A 606 2.314 -1.312 -7.735 1.00 0.00 C ATOM 189 O PHE A 606 2.219 -0.119 -8.023 1.00 0.00 O ATOM 190 CB PHE A 606 1.579 -1.795 -5.394 1.00 0.00 C ATOM 191 CG PHE A 606 1.858 -2.530 -4.114 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.899 -2.140 -3.286 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.077 -3.611 -3.738 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.155 -2.814 -2.108 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.329 -4.289 -2.561 1.00 0.00 C ATOM 196 CZ PHE A 606 2.370 -3.891 -1.745 1.00 0.00 C ATOM 0 H PHE A 606 3.483 0.122 -5.708 1.00 0.00 H new ATOM 0 HA PHE A 606 3.214 -2.741 -6.422 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.271 -0.776 -5.158 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.741 -2.272 -5.902 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.517 -1.299 -3.565 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.262 -3.927 -4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.968 -2.499 -1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.712 -5.130 -2.279 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.570 -4.421 -0.825 1.00 0.00 H new ATOM 206 N MET A 607 2.023 -2.288 -8.589 1.00 0.00 N ATOM 207 CA MET A 607 1.566 -2.005 -9.945 1.00 0.00 C ATOM 208 C MET A 607 0.041 -1.910 -10.005 1.00 0.00 C ATOM 209 O MET A 607 -0.542 -1.870 -11.088 1.00 0.00 O ATOM 210 CB MET A 607 2.057 -3.089 -10.906 1.00 0.00 C ATOM 211 CG MET A 607 2.144 -2.627 -12.352 1.00 0.00 C ATOM 212 SD MET A 607 3.812 -2.125 -12.821 1.00 0.00 S ATOM 213 CE MET A 607 3.480 -1.224 -14.333 1.00 0.00 C ATOM 0 H MET A 607 2.095 -3.281 -8.366 1.00 0.00 H new ATOM 0 HA MET A 607 1.981 -1.043 -10.245 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.040 -3.431 -10.583 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.386 -3.946 -10.847 1.00 0.00 H new ATOM 0 HG2 MET A 607 1.813 -3.433 -13.007 1.00 0.00 H new ATOM 0 HG3 MET A 607 1.461 -1.791 -12.504 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.416 -0.849 -14.746 1.00 0.00 H new ATOM 0 HE2 MET A 607 3.005 -1.888 -15.055 1.00 0.00 H new ATOM 0 HE3 MET A 607 2.816 -0.386 -14.119 1.00 0.00 H new ATOM 223 N ARG A 608 -0.600 -1.871 -8.838 1.00 0.00 N ATOM 224 CA ARG A 608 -2.053 -1.779 -8.766 1.00 0.00 C ATOM 225 C ARG A 608 -2.483 -0.956 -7.556 1.00 0.00 C ATOM 226 O ARG A 608 -1.654 -0.552 -6.742 1.00 0.00 O ATOM 227 CB ARG A 608 -2.672 -3.176 -8.693 1.00 0.00 C ATOM 228 CG ARG A 608 -2.602 -3.944 -10.003 1.00 0.00 C ATOM 229 CD ARG A 608 -2.667 -5.445 -9.774 1.00 0.00 C ATOM 230 NE ARG A 608 -3.250 -6.148 -10.915 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.558 -6.218 -11.154 1.00 0.00 C ATOM 232 NH1 ARG A 608 -5.422 -5.630 -10.336 1.00 0.00 N ATOM 233 NH2 ARG A 608 -5.003 -6.878 -12.215 1.00 0.00 N ATOM 0 H ARG A 608 -0.134 -1.902 -7.931 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.407 -1.281 -9.669 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.163 -3.749 -7.918 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.715 -3.086 -8.390 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.424 -3.638 -10.650 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -1.677 -3.694 -10.523 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -1.663 -5.827 -9.587 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.258 -5.650 -8.881 1.00 0.00 H new ATOM 0 HE ARG A 608 -2.618 -6.612 -11.567 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.085 -5.121 -9.519 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -6.423 -5.687 -10.525 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.343 -7.331 -12.847 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -6.005 -6.932 -12.399 1.00 0.00 H new ATOM 247 N SER A 609 -3.785 -0.712 -7.445 1.00 0.00 N ATOM 248 CA SER A 609 -4.324 0.063 -6.333 1.00 0.00 C ATOM 249 C SER A 609 -5.129 -0.825 -5.387 1.00 0.00 C ATOM 250 O SER A 609 -5.262 -0.524 -4.201 1.00 0.00 O ATOM 251 CB SER A 609 -5.200 1.203 -6.857 1.00 0.00 C ATOM 252 OG SER A 609 -4.577 2.459 -6.655 1.00 0.00 O ATOM 0 H SER A 609 -4.485 -1.039 -8.110 1.00 0.00 H new ATOM 0 HA SER A 609 -3.487 0.485 -5.777 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.395 1.057 -7.919 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.165 1.187 -6.350 1.00 0.00 H new ATOM 0 HG SER A 609 -5.156 3.171 -7.000 1.00 0.00 H new ATOM 258 N ASP A 610 -5.668 -1.917 -5.920 1.00 0.00 N ATOM 259 CA ASP A 610 -6.461 -2.845 -5.123 1.00 0.00 C ATOM 260 C ASP A 610 -5.601 -3.542 -4.073 1.00 0.00 C ATOM 261 O ASP A 610 -5.977 -3.621 -2.903 1.00 0.00 O ATOM 262 CB ASP A 610 -7.125 -3.886 -6.026 1.00 0.00 C ATOM 263 CG ASP A 610 -8.172 -3.277 -6.938 1.00 0.00 C ATOM 264 OD1 ASP A 610 -7.810 -2.411 -7.762 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.353 -3.666 -6.828 1.00 0.00 O ATOM 0 H ASP A 610 -5.570 -2.181 -6.900 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.232 -2.271 -4.609 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.363 -4.378 -6.630 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.588 -4.656 -5.409 1.00 0.00 H new ATOM 270 N HIS A 611 -4.447 -4.049 -4.496 1.00 0.00 N ATOM 271 CA HIS A 611 -3.541 -4.740 -3.591 1.00 0.00 C ATOM 272 C HIS A 611 -2.870 -3.761 -2.636 1.00 0.00 C ATOM 273 O HIS A 611 -2.613 -4.086 -1.476 1.00 0.00 O ATOM 274 CB HIS A 611 -2.482 -5.512 -4.382 1.00 0.00 C ATOM 275 CG HIS A 611 -2.225 -6.888 -3.852 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.063 -7.261 -3.213 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.011 -7.995 -3.875 1.00 0.00 C ATOM 278 CE1 HIS A 611 -1.176 -8.553 -2.876 1.00 0.00 C ATOM 279 NE2 HIS A 611 -2.340 -9.045 -3.254 1.00 0.00 N ATOM 0 H HIS A 611 -4.119 -3.993 -5.460 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.127 -5.445 -3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.799 -5.585 -5.422 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.550 -4.948 -4.372 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -3.999 -8.052 -4.306 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -0.413 -9.118 -2.362 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -2.679 -9.998 -3.119 1.00 0.00 H new ATOM 287 N LEU A 612 -2.592 -2.559 -3.128 1.00 0.00 N ATOM 288 CA LEU A 612 -1.956 -1.531 -2.315 1.00 0.00 C ATOM 289 C LEU A 612 -2.833 -1.157 -1.120 1.00 0.00 C ATOM 290 O LEU A 612 -2.356 -0.564 -0.153 1.00 0.00 O ATOM 291 CB LEU A 612 -1.666 -0.290 -3.165 1.00 0.00 C ATOM 292 CG LEU A 612 -0.214 0.191 -3.134 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.041 1.185 -4.256 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.113 0.812 -1.785 1.00 0.00 C ATOM 0 H LEU A 612 -2.797 -2.273 -4.085 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.016 -1.931 -1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.940 -0.504 -4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.309 0.522 -2.826 1.00 0.00 H new ATOM 0 HG LEU A 612 0.438 -0.670 -3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.079 1.517 -4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.153 0.707 -5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.619 2.044 -4.138 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.150 1.148 -1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.545 1.662 -1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.031 0.071 -0.999 1.00 0.00 H new ATOM 306 N SER A 613 -4.116 -1.506 -1.193 1.00 0.00 N ATOM 307 CA SER A 613 -5.050 -1.202 -0.115 1.00 0.00 C ATOM 308 C SER A 613 -4.817 -2.118 1.083 1.00 0.00 C ATOM 309 O SER A 613 -4.861 -1.676 2.231 1.00 0.00 O ATOM 310 CB SER A 613 -6.491 -1.343 -0.607 1.00 0.00 C ATOM 311 OG SER A 613 -7.323 -0.343 -0.044 1.00 0.00 O ATOM 0 H SER A 613 -4.530 -1.998 -1.985 1.00 0.00 H new ATOM 0 HA SER A 613 -4.880 -0.173 0.200 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.516 -1.271 -1.694 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.873 -2.329 -0.344 1.00 0.00 H new ATOM 0 HG SER A 613 -8.238 -0.454 -0.376 1.00 0.00 H new ATOM 317 N LYS A 614 -4.572 -3.394 0.808 1.00 0.00 N ATOM 318 CA LYS A 614 -4.333 -4.371 1.863 1.00 0.00 C ATOM 319 C LYS A 614 -2.971 -4.148 2.514 1.00 0.00 C ATOM 320 O LYS A 614 -2.791 -4.405 3.704 1.00 0.00 O ATOM 321 CB LYS A 614 -4.418 -5.792 1.300 1.00 0.00 C ATOM 322 CG LYS A 614 -5.274 -6.727 2.138 1.00 0.00 C ATOM 323 CD LYS A 614 -4.852 -8.177 1.963 1.00 0.00 C ATOM 324 CE LYS A 614 -4.063 -8.679 3.162 1.00 0.00 C ATOM 325 NZ LYS A 614 -2.867 -9.464 2.751 1.00 0.00 N ATOM 0 H LYS A 614 -4.534 -3.776 -0.137 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.103 -4.243 2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.823 -5.750 0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.412 -6.204 1.223 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.196 -6.449 3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.321 -6.615 1.855 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.736 -8.799 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -4.247 -8.274 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -3.749 -7.831 3.771 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -4.707 -9.299 3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -2.357 -9.788 3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -3.168 -10.288 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -2.240 -8.866 2.176 1.00 0.00 H new ATOM 339 N HIS A 615 -2.015 -3.669 1.725 1.00 0.00 N ATOM 340 CA HIS A 615 -0.668 -3.412 2.222 1.00 0.00 C ATOM 341 C HIS A 615 -0.651 -2.197 3.147 1.00 0.00 C ATOM 342 O HIS A 615 -0.157 -2.269 4.272 1.00 0.00 O ATOM 343 CB HIS A 615 0.295 -3.197 1.053 1.00 0.00 C ATOM 344 CG HIS A 615 1.692 -2.864 1.476 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.742 -3.754 1.436 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.206 -1.700 1.948 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.837 -3.119 1.876 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.565 -1.869 2.199 1.00 0.00 N ATOM 0 H HIS A 615 -2.148 -3.451 0.738 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.344 -4.282 2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.316 -4.098 0.441 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.086 -2.393 0.424 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.695 -4.725 1.126 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.649 -0.788 2.104 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.814 -3.571 1.956 1.00 0.00 H new ATOM 356 N ILE A 616 -1.191 -1.082 2.667 1.00 0.00 N ATOM 357 CA ILE A 616 -1.235 0.145 3.454 1.00 0.00 C ATOM 358 C ILE A 616 -2.099 -0.033 4.699 1.00 0.00 C ATOM 359 O ILE A 616 -1.863 0.604 5.726 1.00 0.00 O ATOM 360 CB ILE A 616 -1.776 1.328 2.626 1.00 0.00 C ATOM 361 CG1 ILE A 616 -0.958 1.497 1.344 1.00 0.00 C ATOM 362 CG2 ILE A 616 -1.750 2.611 3.446 1.00 0.00 C ATOM 363 CD1 ILE A 616 -1.662 2.311 0.281 1.00 0.00 C ATOM 0 H ILE A 616 -1.604 -1.003 1.738 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.211 0.365 3.755 1.00 0.00 H new ATOM 0 HB ILE A 616 -2.810 1.115 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.010 1.976 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -0.723 0.512 0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.135 3.435 2.845 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.370 2.488 4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -0.725 2.830 3.747 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.024 2.390 -0.599 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -2.597 1.822 0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -1.873 3.308 0.667 1.00 0.00 H new ATOM 375 N LYS A 617 -3.101 -0.901 4.602 1.00 0.00 N ATOM 376 CA LYS A 617 -3.998 -1.160 5.722 1.00 0.00 C ATOM 377 C LYS A 617 -3.220 -1.637 6.945 1.00 0.00 C ATOM 378 O LYS A 617 -3.450 -1.169 8.061 1.00 0.00 O ATOM 379 CB LYS A 617 -5.051 -2.200 5.330 1.00 0.00 C ATOM 380 CG LYS A 617 -6.443 -1.616 5.152 1.00 0.00 C ATOM 381 CD LYS A 617 -7.502 -2.704 5.106 1.00 0.00 C ATOM 382 CE LYS A 617 -8.714 -2.266 4.300 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.650 -3.396 4.043 1.00 0.00 N ATOM 0 H LYS A 617 -3.312 -1.436 3.760 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.499 -0.226 5.977 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.746 -2.682 4.401 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.086 -2.976 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.659 -0.931 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.479 -1.033 4.232 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.079 -3.607 4.667 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.810 -2.957 6.121 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.239 -1.475 4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.385 -1.844 3.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.463 -3.055 3.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.157 -4.141 3.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -9.985 -3.782 4.949 1.00 0.00 H new ATOM 397 N THR A 618 -2.298 -2.570 6.728 1.00 0.00 N ATOM 398 CA THR A 618 -1.486 -3.107 7.814 1.00 0.00 C ATOM 399 C THR A 618 -0.481 -2.070 8.308 1.00 0.00 C ATOM 400 O THR A 618 -0.074 -2.091 9.469 1.00 0.00 O ATOM 401 CB THR A 618 -0.754 -4.371 7.357 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.053 -4.962 8.437 1.00 0.00 O ATOM 403 CG2 THR A 618 0.242 -4.119 6.247 1.00 0.00 C ATOM 0 H THR A 618 -2.095 -2.969 5.812 1.00 0.00 H new ATOM 0 HA THR A 618 -2.151 -3.361 8.639 1.00 0.00 H new ATOM 0 HB THR A 618 -1.532 -5.034 6.980 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.407 -5.769 8.126 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.725 -5.057 5.971 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.276 -3.709 5.380 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.996 -3.410 6.589 1.00 0.00 H new ATOM 411 N HIS A 619 -0.087 -1.161 7.419 1.00 0.00 N ATOM 412 CA HIS A 619 0.869 -0.116 7.769 1.00 0.00 C ATOM 413 C HIS A 619 0.342 0.736 8.921 1.00 0.00 C ATOM 414 O HIS A 619 1.115 1.267 9.718 1.00 0.00 O ATOM 415 CB HIS A 619 1.161 0.769 6.554 1.00 0.00 C ATOM 416 CG HIS A 619 2.450 0.439 5.867 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.550 -0.088 6.508 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.805 0.570 4.563 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.516 -0.259 5.596 1.00 0.00 C ATOM 420 NE2 HIS A 619 4.114 0.124 4.399 1.00 0.00 N ATOM 0 H HIS A 619 -0.415 -1.128 6.454 1.00 0.00 H new ATOM 0 HA HIS A 619 1.794 -0.596 8.088 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.343 0.672 5.840 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.185 1.811 6.872 1.00 0.00 H new ATOM 0 HD2 HIS A 619 2.173 0.958 3.778 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.496 -0.658 5.812 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.651 0.099 3.532 1.00 0.00 H new