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 179:sc= -0.726 USER MOD Set 1.2: A 602 CYS SG : rot -74:sc= -0.814 USER MOD Set 1.3: A 615 HIS : no HD1:sc= 0.113 K(o=-2.8,f=-6.7) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -1.35 K(o=-2.8,f=-5.3) 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= -0.117 X(o=-0.12,f=-0.39) 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 3.226 2.751 -1.683 1.00 0.00 N ATOM 78 CA CYS A 599 2.940 3.219 -0.330 1.00 0.00 C ATOM 79 C CYS A 599 3.891 4.348 0.069 1.00 0.00 C ATOM 80 O CYS A 599 5.074 4.112 0.309 1.00 0.00 O ATOM 81 CB CYS A 599 3.061 2.061 0.662 1.00 0.00 C ATOM 82 SG CYS A 599 2.787 2.532 2.386 1.00 0.00 S ATOM 0 HA CYS A 599 1.921 3.605 -0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.343 1.287 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.054 1.621 0.570 1.00 0.00 H new ATOM 0 HG CYS A 599 2.894 1.482 3.145 1.00 0.00 H new ATOM 87 N PRO A 600 3.390 5.594 0.145 1.00 0.00 N ATOM 88 CA PRO A 600 4.210 6.755 0.516 1.00 0.00 C ATOM 89 C PRO A 600 4.738 6.670 1.947 1.00 0.00 C ATOM 90 O PRO A 600 5.625 7.432 2.334 1.00 0.00 O ATOM 91 CB PRO A 600 3.249 7.945 0.377 1.00 0.00 C ATOM 92 CG PRO A 600 2.109 7.439 -0.441 1.00 0.00 C ATOM 93 CD PRO A 600 1.996 5.977 -0.127 1.00 0.00 C ATOM 0 HA PRO A 600 5.097 6.830 -0.112 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.909 8.292 1.353 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.737 8.790 -0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.187 7.964 -0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 600 2.290 7.597 -1.504 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.352 5.797 0.733 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.578 5.415 -0.962 1.00 0.00 H new ATOM 101 N GLU A 601 4.187 5.749 2.732 1.00 0.00 N ATOM 102 CA GLU A 601 4.603 5.580 4.121 1.00 0.00 C ATOM 103 C GLU A 601 5.811 4.652 4.237 1.00 0.00 C ATOM 104 O GLU A 601 6.559 4.716 5.212 1.00 0.00 O ATOM 105 CB GLU A 601 3.445 5.032 4.956 1.00 0.00 C ATOM 106 CG GLU A 601 2.202 5.907 4.921 1.00 0.00 C ATOM 107 CD GLU A 601 2.263 7.047 5.919 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.356 7.627 6.091 1.00 0.00 O ATOM 109 OE2 GLU A 601 1.218 7.360 6.527 1.00 0.00 O ATOM 0 H GLU A 601 3.452 5.109 2.431 1.00 0.00 H new ATOM 0 HA GLU A 601 4.893 6.560 4.501 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.188 4.036 4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 601 3.773 4.923 5.990 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.077 6.314 3.918 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.325 5.294 5.128 1.00 0.00 H new ATOM 116 N CYS A 602 5.995 3.787 3.244 1.00 0.00 N ATOM 117 CA CYS A 602 7.111 2.848 3.249 1.00 0.00 C ATOM 118 C CYS A 602 7.757 2.768 1.865 1.00 0.00 C ATOM 119 O CYS A 602 7.321 3.439 0.931 1.00 0.00 O ATOM 120 CB CYS A 602 6.630 1.465 3.704 1.00 0.00 C ATOM 121 SG CYS A 602 5.596 0.599 2.499 1.00 0.00 S ATOM 0 H CYS A 602 5.387 3.717 2.428 1.00 0.00 H new ATOM 0 HA CYS A 602 7.865 3.204 3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.500 0.847 3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.069 1.576 4.632 1.00 0.00 H new ATOM 0 HG CYS A 602 4.412 1.135 2.479 1.00 0.00 H new ATOM 126 N PRO A 603 8.812 1.949 1.713 1.00 0.00 N ATOM 127 CA PRO A 603 9.509 1.794 0.447 1.00 0.00 C ATOM 128 C PRO A 603 8.918 0.682 -0.417 1.00 0.00 C ATOM 129 O PRO A 603 9.199 0.599 -1.612 1.00 0.00 O ATOM 130 CB PRO A 603 10.929 1.445 0.887 1.00 0.00 C ATOM 131 CG PRO A 603 10.789 0.785 2.226 1.00 0.00 C ATOM 132 CD PRO A 603 9.412 1.113 2.760 1.00 0.00 C ATOM 0 HA PRO A 603 9.442 2.686 -0.176 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.408 0.778 0.170 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.549 2.339 0.954 1.00 0.00 H new ATOM 0 HG2 PRO A 603 10.917 -0.294 2.136 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.559 1.141 2.910 1.00 0.00 H new ATOM 0 HD2 PRO A 603 8.826 0.210 2.934 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.469 1.644 3.710 1.00 0.00 H new ATOM 140 N LYS A 604 8.097 -0.169 0.193 1.00 0.00 N ATOM 141 CA LYS A 604 7.469 -1.271 -0.526 1.00 0.00 C ATOM 142 C LYS A 604 6.568 -0.746 -1.640 1.00 0.00 C ATOM 143 O LYS A 604 5.753 0.151 -1.422 1.00 0.00 O ATOM 144 CB LYS A 604 6.659 -2.140 0.440 1.00 0.00 C ATOM 145 CG LYS A 604 7.266 -3.513 0.679 1.00 0.00 C ATOM 146 CD LYS A 604 7.367 -4.313 -0.612 1.00 0.00 C ATOM 147 CE LYS A 604 8.802 -4.398 -1.107 1.00 0.00 C ATOM 148 NZ LYS A 604 9.129 -5.753 -1.631 1.00 0.00 N ATOM 0 H LYS A 604 7.852 -0.116 1.182 1.00 0.00 H new ATOM 0 HA LYS A 604 8.255 -1.878 -0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.569 -1.621 1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 604 5.650 -2.262 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.258 -3.402 1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 604 6.658 -4.060 1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.978 -5.318 -0.449 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.744 -3.850 -1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.960 -3.658 -1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.482 -4.150 -0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 10.116 -5.770 -1.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 9.003 -6.457 -0.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.497 -5.980 -2.425 1.00 0.00 H new ATOM 162 N ARG A 605 6.719 -1.311 -2.833 1.00 0.00 N ATOM 163 CA ARG A 605 5.919 -0.899 -3.981 1.00 0.00 C ATOM 164 C ARG A 605 5.028 -2.041 -4.460 1.00 0.00 C ATOM 165 O ARG A 605 5.342 -3.214 -4.256 1.00 0.00 O ATOM 166 CB ARG A 605 6.826 -0.431 -5.120 1.00 0.00 C ATOM 167 CG ARG A 605 7.807 0.655 -4.708 1.00 0.00 C ATOM 168 CD ARG A 605 9.243 0.256 -5.008 1.00 0.00 C ATOM 169 NE ARG A 605 9.692 0.759 -6.304 1.00 0.00 N ATOM 170 CZ ARG A 605 10.054 2.021 -6.525 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.020 2.910 -5.540 1.00 0.00 N ATOM 172 NH2 ARG A 605 10.450 2.395 -7.734 1.00 0.00 N ATOM 0 H ARG A 605 7.388 -2.055 -3.030 1.00 0.00 H new ATOM 0 HA ARG A 605 5.282 -0.071 -3.671 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.383 -1.285 -5.505 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.207 -0.060 -5.937 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.569 1.580 -5.233 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.700 0.857 -3.642 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.897 0.639 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 605 9.328 -0.831 -4.992 1.00 0.00 H new ATOM 0 HE ARG A 605 9.730 0.105 -7.086 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.716 2.628 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.298 3.876 -5.715 1.00 0.00 H new ATOM 0 HH21 ARG A 605 10.477 1.716 -8.495 1.00 0.00 H new ATOM 0 HH22 ARG A 605 10.727 3.362 -7.903 1.00 0.00 H new ATOM 186 N PHE A 606 3.915 -1.689 -5.096 1.00 0.00 N ATOM 187 CA PHE A 606 2.977 -2.685 -5.602 1.00 0.00 C ATOM 188 C PHE A 606 2.739 -2.501 -7.097 1.00 0.00 C ATOM 189 O PHE A 606 2.986 -1.428 -7.648 1.00 0.00 O ATOM 190 CB PHE A 606 1.649 -2.593 -4.849 1.00 0.00 C ATOM 191 CG PHE A 606 1.711 -3.143 -3.453 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.569 -2.591 -2.515 1.00 0.00 C ATOM 193 CD2 PHE A 606 0.913 -4.212 -3.079 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.629 -3.095 -1.229 1.00 0.00 C ATOM 195 CE2 PHE A 606 0.968 -4.720 -1.795 1.00 0.00 C ATOM 196 CZ PHE A 606 1.827 -4.161 -0.869 1.00 0.00 C ATOM 0 H PHE A 606 3.641 -0.723 -5.273 1.00 0.00 H new ATOM 0 HA PHE A 606 3.412 -3.671 -5.441 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.337 -1.550 -4.806 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.885 -3.132 -5.409 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.198 -1.758 -2.792 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.240 -4.653 -3.799 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.302 -2.656 -0.507 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.340 -5.553 -1.516 1.00 0.00 H new ATOM 0 HZ PHE A 606 1.872 -4.557 0.135 1.00 0.00 H new ATOM 206 N MET A 607 2.257 -3.555 -7.747 1.00 0.00 N ATOM 207 CA MET A 607 1.984 -3.510 -9.179 1.00 0.00 C ATOM 208 C MET A 607 0.492 -3.328 -9.442 1.00 0.00 C ATOM 209 O MET A 607 -0.028 -3.781 -10.461 1.00 0.00 O ATOM 210 CB MET A 607 2.480 -4.790 -9.854 1.00 0.00 C ATOM 211 CG MET A 607 2.905 -4.591 -11.299 1.00 0.00 C ATOM 212 SD MET A 607 3.608 -6.083 -12.028 1.00 0.00 S ATOM 213 CE MET A 607 5.339 -5.633 -12.117 1.00 0.00 C ATOM 0 H MET A 607 2.047 -4.450 -7.305 1.00 0.00 H new ATOM 0 HA MET A 607 2.516 -2.656 -9.599 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.323 -5.186 -9.288 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.690 -5.540 -9.817 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.043 -4.275 -11.887 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.638 -3.786 -11.350 1.00 0.00 H new ATOM 0 HE1 MET A 607 5.907 -6.457 -12.548 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.453 -4.747 -12.742 1.00 0.00 H new ATOM 0 HE3 MET A 607 5.712 -5.420 -11.115 1.00 0.00 H new ATOM 223 N ARG A 608 -0.191 -2.662 -8.516 1.00 0.00 N ATOM 224 CA ARG A 608 -1.622 -2.420 -8.647 1.00 0.00 C ATOM 225 C ARG A 608 -2.136 -1.557 -7.499 1.00 0.00 C ATOM 226 O ARG A 608 -1.373 -1.164 -6.616 1.00 0.00 O ATOM 227 CB ARG A 608 -2.384 -3.747 -8.684 1.00 0.00 C ATOM 228 CG ARG A 608 -2.145 -4.619 -7.463 1.00 0.00 C ATOM 229 CD ARG A 608 -2.110 -6.095 -7.828 1.00 0.00 C ATOM 230 NE ARG A 608 -0.746 -6.618 -7.861 1.00 0.00 N ATOM 231 CZ ARG A 608 -0.450 -7.907 -8.011 1.00 0.00 C ATOM 232 NH1 ARG A 608 -1.417 -8.806 -8.143 1.00 0.00 N ATOM 233 NH2 ARG A 608 0.817 -8.298 -8.030 1.00 0.00 N ATOM 0 H ARG A 608 0.225 -2.280 -7.666 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.790 -1.886 -9.582 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -3.451 -3.542 -8.770 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -2.092 -4.299 -9.577 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -1.203 -4.337 -6.993 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.932 -4.443 -6.730 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.698 -6.661 -7.106 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -2.577 -6.239 -8.802 1.00 0.00 H new ATOM 0 HE ARG A 608 0.024 -5.957 -7.763 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -2.393 -8.511 -8.130 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -1.184 -9.792 -8.258 1.00 0.00 H new ATOM 0 HH21 ARG A 608 1.564 -7.611 -7.930 1.00 0.00 H new ATOM 0 HH22 ARG A 608 1.044 -9.286 -8.145 1.00 0.00 H new ATOM 247 N SER A 609 -3.432 -1.263 -7.520 1.00 0.00 N ATOM 248 CA SER A 609 -4.046 -0.443 -6.481 1.00 0.00 C ATOM 249 C SER A 609 -5.006 -1.266 -5.625 1.00 0.00 C ATOM 250 O SER A 609 -5.244 -0.943 -4.461 1.00 0.00 O ATOM 251 CB SER A 609 -4.790 0.737 -7.109 1.00 0.00 C ATOM 252 OG SER A 609 -4.645 1.908 -6.324 1.00 0.00 O ATOM 0 H SER A 609 -4.077 -1.580 -8.244 1.00 0.00 H new ATOM 0 HA SER A 609 -3.251 -0.066 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.407 0.919 -8.113 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.847 0.492 -7.210 1.00 0.00 H new ATOM 0 HG SER A 609 -5.128 2.648 -6.748 1.00 0.00 H new ATOM 258 N ASP A 610 -5.556 -2.328 -6.206 1.00 0.00 N ATOM 259 CA ASP A 610 -6.491 -3.191 -5.493 1.00 0.00 C ATOM 260 C ASP A 610 -5.858 -3.756 -4.224 1.00 0.00 C ATOM 261 O ASP A 610 -6.461 -3.724 -3.151 1.00 0.00 O ATOM 262 CB ASP A 610 -6.955 -4.333 -6.400 1.00 0.00 C ATOM 263 CG ASP A 610 -8.463 -4.491 -6.407 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.125 -3.829 -7.233 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.981 -5.275 -5.585 1.00 0.00 O ATOM 0 H ASP A 610 -5.370 -2.611 -7.168 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.354 -2.590 -5.206 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.607 -4.150 -7.417 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.497 -5.265 -6.069 1.00 0.00 H new ATOM 270 N HIS A 611 -4.640 -4.273 -4.354 1.00 0.00 N ATOM 271 CA HIS A 611 -3.929 -4.844 -3.221 1.00 0.00 C ATOM 272 C HIS A 611 -3.264 -3.756 -2.388 1.00 0.00 C ATOM 273 O HIS A 611 -3.182 -3.859 -1.164 1.00 0.00 O ATOM 274 CB HIS A 611 -2.878 -5.846 -3.703 1.00 0.00 C ATOM 275 CG HIS A 611 -3.404 -7.240 -3.854 1.00 0.00 C ATOM 276 ND1 HIS A 611 -4.728 -7.583 -3.701 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.751 -8.392 -4.154 1.00 0.00 C ATOM 278 CE1 HIS A 611 -4.838 -8.902 -3.907 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.666 -9.441 -4.186 1.00 0.00 N ATOM 0 H HIS A 611 -4.127 -4.307 -5.235 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.656 -5.362 -2.595 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.481 -5.511 -4.661 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.046 -5.855 -2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -1.691 -8.481 -4.338 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -5.765 -9.453 -3.852 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.471 -10.422 -4.384 1.00 0.00 H new ATOM 287 N LEU A 612 -2.792 -2.711 -3.058 1.00 0.00 N ATOM 288 CA LEU A 612 -2.136 -1.602 -2.377 1.00 0.00 C ATOM 289 C LEU A 612 -3.090 -0.917 -1.399 1.00 0.00 C ATOM 290 O LEU A 612 -2.657 -0.186 -0.508 1.00 0.00 O ATOM 291 CB LEU A 612 -1.614 -0.589 -3.398 1.00 0.00 C ATOM 292 CG LEU A 612 -0.191 -0.089 -3.144 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.294 0.755 -4.312 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.130 0.704 -1.847 1.00 0.00 C ATOM 0 H LEU A 612 -2.851 -2.609 -4.071 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.296 -2.002 -1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.652 -1.042 -4.389 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.287 0.268 -3.413 1.00 0.00 H new ATOM 0 HG LEU A 612 0.467 -0.953 -3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.308 1.102 -4.114 1.00 0.00 H new ATOM 0 HD12 LEU A 612 0.287 0.155 -5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.365 1.614 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.889 1.052 -1.681 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.800 1.561 -1.913 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.435 0.067 -1.017 1.00 0.00 H new ATOM 306 N SER A 613 -4.388 -1.158 -1.568 1.00 0.00 N ATOM 307 CA SER A 613 -5.393 -0.562 -0.695 1.00 0.00 C ATOM 308 C SER A 613 -5.387 -1.229 0.676 1.00 0.00 C ATOM 309 O SER A 613 -5.504 -0.560 1.703 1.00 0.00 O ATOM 310 CB SER A 613 -6.782 -0.680 -1.327 1.00 0.00 C ATOM 311 OG SER A 613 -7.800 -0.442 -0.370 1.00 0.00 O ATOM 0 H SER A 613 -4.766 -1.760 -2.299 1.00 0.00 H new ATOM 0 HA SER A 613 -5.148 0.492 -0.567 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.874 0.034 -2.146 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.907 -1.674 -1.755 1.00 0.00 H new ATOM 0 HG SER A 613 -8.677 -0.522 -0.799 1.00 0.00 H new ATOM 317 N LYS A 614 -5.247 -2.551 0.686 1.00 0.00 N ATOM 318 CA LYS A 614 -5.223 -3.306 1.934 1.00 0.00 C ATOM 319 C LYS A 614 -3.927 -3.053 2.696 1.00 0.00 C ATOM 320 O LYS A 614 -3.904 -3.071 3.926 1.00 0.00 O ATOM 321 CB LYS A 614 -5.381 -4.802 1.653 1.00 0.00 C ATOM 322 CG LYS A 614 -5.543 -5.643 2.909 1.00 0.00 C ATOM 323 CD LYS A 614 -6.970 -5.596 3.431 1.00 0.00 C ATOM 324 CE LYS A 614 -7.413 -6.949 3.963 1.00 0.00 C ATOM 325 NZ LYS A 614 -8.846 -6.944 4.370 1.00 0.00 N ATOM 0 H LYS A 614 -5.149 -3.121 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 614 -6.057 -2.970 2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -6.248 -4.953 1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.510 -5.153 1.100 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.267 -6.675 2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -4.861 -5.284 3.679 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -7.045 -4.850 4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.641 -5.281 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.256 -7.709 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.794 -7.224 4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -9.109 -7.885 4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -8.992 -6.237 5.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -9.439 -6.707 3.549 1.00 0.00 H new ATOM 339 N HIS A 615 -2.849 -2.817 1.954 1.00 0.00 N ATOM 340 CA HIS A 615 -1.546 -2.560 2.557 1.00 0.00 C ATOM 341 C HIS A 615 -1.558 -1.255 3.346 1.00 0.00 C ATOM 342 O HIS A 615 -1.027 -1.184 4.455 1.00 0.00 O ATOM 343 CB HIS A 615 -0.466 -2.507 1.475 1.00 0.00 C ATOM 344 CG HIS A 615 0.914 -2.295 2.015 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.797 -3.316 2.287 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.561 -1.145 2.333 1.00 0.00 C ATOM 347 CE1 HIS A 615 2.928 -2.768 2.752 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.837 -1.452 2.799 1.00 0.00 N ATOM 0 H HIS A 615 -2.852 -2.798 0.934 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.323 -3.375 3.246 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.486 -3.437 0.908 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.702 -1.703 0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.151 -0.150 2.240 1.00 0.00 H new ATOM 0 HE1 HIS A 615 3.801 -3.330 3.050 1.00 0.00 H new ATOM 0 HE2 HIS A 615 3.553 -0.796 3.112 1.00 0.00 H new ATOM 356 N ILE A 616 -2.164 -0.223 2.768 1.00 0.00 N ATOM 357 CA ILE A 616 -2.243 1.080 3.418 1.00 0.00 C ATOM 358 C ILE A 616 -3.197 1.043 4.607 1.00 0.00 C ATOM 359 O ILE A 616 -3.009 1.762 5.589 1.00 0.00 O ATOM 360 CB ILE A 616 -2.707 2.173 2.434 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.865 2.135 1.157 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.624 3.545 3.087 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.594 2.657 -0.062 1.00 0.00 C ATOM 0 H ILE A 616 -2.608 -0.264 1.850 1.00 0.00 H new ATOM 0 HA ILE A 616 -1.239 1.321 3.768 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.746 1.980 2.167 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.961 2.724 1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.549 1.109 0.970 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.955 4.305 2.379 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.264 3.567 3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.594 3.746 3.381 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.938 2.601 -0.930 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.484 2.053 -0.240 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.886 3.694 0.105 1.00 0.00 H new ATOM 375 N LYS A 617 -4.222 0.203 4.512 1.00 0.00 N ATOM 376 CA LYS A 617 -5.207 0.075 5.580 1.00 0.00 C ATOM 377 C LYS A 617 -4.554 -0.415 6.869 1.00 0.00 C ATOM 378 O LYS A 617 -4.821 0.109 7.950 1.00 0.00 O ATOM 379 CB LYS A 617 -6.321 -0.885 5.162 1.00 0.00 C ATOM 380 CG LYS A 617 -7.366 -0.248 4.260 1.00 0.00 C ATOM 381 CD LYS A 617 -8.170 0.810 4.999 1.00 0.00 C ATOM 382 CE LYS A 617 -9.531 0.282 5.425 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.553 -0.098 6.864 1.00 0.00 N ATOM 0 H LYS A 617 -4.392 -0.399 3.707 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.636 1.060 5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.880 -1.738 4.647 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.811 -1.271 6.056 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.877 0.203 3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -8.038 -1.018 3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.616 1.141 5.878 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.302 1.682 4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -10.290 1.042 5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.791 -0.584 4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.498 -0.453 7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -8.847 -0.841 7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -9.330 0.734 7.446 1.00 0.00 H new ATOM 397 N THR A 618 -3.698 -1.425 6.746 1.00 0.00 N ATOM 398 CA THR A 618 -3.009 -1.987 7.902 1.00 0.00 C ATOM 399 C THR A 618 -2.027 -0.982 8.497 1.00 0.00 C ATOM 400 O THR A 618 -1.748 -1.008 9.696 1.00 0.00 O ATOM 401 CB THR A 618 -2.271 -3.268 7.510 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.651 -3.855 8.640 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.201 -3.046 6.463 1.00 0.00 C ATOM 0 H THR A 618 -3.465 -1.870 5.858 1.00 0.00 H new ATOM 0 HA THR A 618 -3.758 -2.224 8.657 1.00 0.00 H new ATOM 0 HB THR A 618 -3.034 -3.925 7.092 1.00 0.00 H new ATOM 0 HG1 THR A 618 -1.186 -4.674 8.369 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.717 -3.995 6.231 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.655 -2.639 5.559 1.00 0.00 H new ATOM 0 HG23 THR A 618 -0.459 -2.344 6.844 1.00 0.00 H new ATOM 411 N HIS A 619 -1.505 -0.097 7.653 1.00 0.00 N ATOM 412 CA HIS A 619 -0.554 0.916 8.098 1.00 0.00 C ATOM 413 C HIS A 619 -1.158 1.787 9.196 1.00 0.00 C ATOM 414 O HIS A 619 -0.484 2.141 10.163 1.00 0.00 O ATOM 415 CB HIS A 619 -0.116 1.788 6.920 1.00 0.00 C ATOM 416 CG HIS A 619 1.225 1.416 6.366 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.303 1.052 7.143 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.653 1.354 5.079 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.329 0.787 6.323 1.00 0.00 C ATOM 420 NE2 HIS A 619 2.986 0.954 5.060 1.00 0.00 N ATOM 0 H HIS A 619 -1.724 -0.061 6.658 1.00 0.00 H new ATOM 0 HA HIS A 619 0.318 0.405 8.505 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.861 1.714 6.127 1.00 0.00 H new ATOM 0 HB3 HIS A 619 -0.092 2.830 7.239 1.00 0.00 H new ATOM 0 HD1 HIS A 619 2.317 0.994 8.161 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.054 1.579 4.209 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.309 0.477 6.653 1.00 0.00 H new