USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 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 90:sc= -1.45 USER MOD Set 1.2: A 602 CYS SG : rot -149:sc= -0.775 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -2.28! C(o=-5.8!,f=-9.8!) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.34 K(o=-5.8,f=-12!) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl 158:sc= -0.0484 (180deg=-0.33) USER MOD Single : A 609 SER OG : rot 180:sc= 0 USER MOD Single : A 611 HIS : no HD1:sc= -0.0827 X(o=-0.083,f=0) USER MOD Single : A 613 SER OG : rot 180:sc= 0 USER MOD Single : A 614 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0667) USER MOD Single : A 617 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 618 THR OG1 : rot 57:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.428 2.662 -1.232 1.00 0.00 N ATOM 78 CA CYS A 599 3.122 2.728 0.193 1.00 0.00 C ATOM 79 C CYS A 599 3.919 3.841 0.873 1.00 0.00 C ATOM 80 O CYS A 599 5.095 4.043 0.573 1.00 0.00 O ATOM 81 CB CYS A 599 3.426 1.388 0.861 1.00 0.00 C ATOM 82 SG CYS A 599 2.056 0.731 1.837 1.00 0.00 S ATOM 0 HA CYS A 599 2.060 2.950 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.693 0.662 0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.297 1.504 1.507 1.00 0.00 H new ATOM 0 HG CYS A 599 1.304 -0.014 1.083 1.00 0.00 H new ATOM 87 N PRO A 600 3.287 4.578 1.803 1.00 0.00 N ATOM 88 CA PRO A 600 3.943 5.667 2.524 1.00 0.00 C ATOM 89 C PRO A 600 4.756 5.168 3.716 1.00 0.00 C ATOM 90 O PRO A 600 5.693 5.830 4.161 1.00 0.00 O ATOM 91 CB PRO A 600 2.764 6.511 2.998 1.00 0.00 C ATOM 92 CG PRO A 600 1.668 5.525 3.222 1.00 0.00 C ATOM 93 CD PRO A 600 1.883 4.410 2.227 1.00 0.00 C ATOM 0 HA PRO A 600 4.659 6.206 1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.005 7.052 3.913 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.483 7.255 2.253 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.692 5.144 4.243 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.693 5.990 3.078 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.717 3.433 2.680 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.198 4.490 1.383 1.00 0.00 H new ATOM 101 N GLU A 601 4.387 3.998 4.230 1.00 0.00 N ATOM 102 CA GLU A 601 5.078 3.411 5.373 1.00 0.00 C ATOM 103 C GLU A 601 6.330 2.656 4.934 1.00 0.00 C ATOM 104 O GLU A 601 7.287 2.529 5.697 1.00 0.00 O ATOM 105 CB GLU A 601 4.142 2.469 6.133 1.00 0.00 C ATOM 106 CG GLU A 601 2.745 3.032 6.335 1.00 0.00 C ATOM 107 CD GLU A 601 2.719 4.194 7.308 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.635 5.042 7.245 1.00 0.00 O ATOM 109 OE2 GLU A 601 1.784 4.258 8.133 1.00 0.00 O ATOM 0 H GLU A 601 3.613 3.438 3.873 1.00 0.00 H new ATOM 0 HA GLU A 601 5.382 4.224 6.032 1.00 0.00 H new ATOM 0 HB2 GLU A 601 4.070 1.526 5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.578 2.244 7.106 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.347 3.359 5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.089 2.242 6.700 1.00 0.00 H new ATOM 116 N CYS A 602 6.319 2.156 3.702 1.00 0.00 N ATOM 117 CA CYS A 602 7.456 1.415 3.170 1.00 0.00 C ATOM 118 C CYS A 602 7.809 1.902 1.769 1.00 0.00 C ATOM 119 O CYS A 602 7.090 2.711 1.184 1.00 0.00 O ATOM 120 CB CYS A 602 7.155 -0.086 3.147 1.00 0.00 C ATOM 121 SG CYS A 602 5.841 -0.567 2.003 1.00 0.00 S ATOM 0 H CYS A 602 5.536 2.251 3.055 1.00 0.00 H new ATOM 0 HA CYS A 602 8.311 1.590 3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.066 -0.623 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.879 -0.404 4.152 1.00 0.00 H new ATOM 0 HG CYS A 602 5.213 -1.603 2.474 1.00 0.00 H new ATOM 126 N PRO A 603 8.927 1.414 1.212 1.00 0.00 N ATOM 127 CA PRO A 603 9.380 1.797 -0.114 1.00 0.00 C ATOM 128 C PRO A 603 8.826 0.889 -1.210 1.00 0.00 C ATOM 129 O PRO A 603 8.943 1.194 -2.396 1.00 0.00 O ATOM 130 CB PRO A 603 10.897 1.653 -0.003 1.00 0.00 C ATOM 131 CG PRO A 603 11.130 0.613 1.054 1.00 0.00 C ATOM 132 CD PRO A 603 9.844 0.451 1.834 1.00 0.00 C ATOM 0 HA PRO A 603 9.046 2.796 -0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.332 1.348 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.361 2.600 0.271 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.424 -0.334 0.600 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.942 0.915 1.715 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.461 -0.567 1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.990 0.665 2.893 1.00 0.00 H new ATOM 140 N LYS A 604 8.221 -0.225 -0.807 1.00 0.00 N ATOM 141 CA LYS A 604 7.649 -1.170 -1.760 1.00 0.00 C ATOM 142 C LYS A 604 6.547 -0.510 -2.582 1.00 0.00 C ATOM 143 O LYS A 604 5.730 0.243 -2.053 1.00 0.00 O ATOM 144 CB LYS A 604 7.093 -2.392 -1.027 1.00 0.00 C ATOM 145 CG LYS A 604 8.092 -3.529 -0.892 1.00 0.00 C ATOM 146 CD LYS A 604 8.222 -4.313 -2.187 1.00 0.00 C ATOM 147 CE LYS A 604 9.401 -5.272 -2.142 1.00 0.00 C ATOM 148 NZ LYS A 604 9.670 -5.885 -3.472 1.00 0.00 N ATOM 0 H LYS A 604 8.115 -0.495 0.171 1.00 0.00 H new ATOM 0 HA LYS A 604 8.441 -1.491 -2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.763 -2.090 -0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.213 -2.754 -1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 604 9.065 -3.128 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.778 -4.198 -0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.304 -4.872 -2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 604 8.345 -3.622 -3.021 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.289 -4.740 -1.802 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.202 -6.058 -1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 10.481 -6.532 -3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.832 -6.415 -3.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.885 -5.137 -4.162 1.00 0.00 H new ATOM 162 N ARG A 605 6.530 -0.798 -3.880 1.00 0.00 N ATOM 163 CA ARG A 605 5.528 -0.233 -4.775 1.00 0.00 C ATOM 164 C ARG A 605 4.703 -1.335 -5.432 1.00 0.00 C ATOM 165 O ARG A 605 5.148 -2.478 -5.536 1.00 0.00 O ATOM 166 CB ARG A 605 6.199 0.626 -5.848 1.00 0.00 C ATOM 167 CG ARG A 605 6.927 1.838 -5.289 1.00 0.00 C ATOM 168 CD ARG A 605 8.417 1.787 -5.592 1.00 0.00 C ATOM 169 NE ARG A 605 9.102 3.011 -5.184 1.00 0.00 N ATOM 170 CZ ARG A 605 9.075 4.143 -5.883 1.00 0.00 C ATOM 171 NH1 ARG A 605 8.399 4.212 -7.023 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.726 5.210 -5.440 1.00 0.00 N ATOM 0 H ARG A 605 7.199 -1.419 -4.335 1.00 0.00 H new ATOM 0 HA ARG A 605 4.860 0.393 -4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 605 6.907 0.011 -6.403 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.443 0.962 -6.558 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.500 2.747 -5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 605 6.776 1.888 -4.211 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.862 0.935 -5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.564 1.628 -6.660 1.00 0.00 H new ATOM 0 HE ARG A 605 9.632 2.997 -4.313 1.00 0.00 H new ATOM 0 HH11 ARG A 605 7.896 3.394 -7.368 1.00 0.00 H new ATOM 0 HH12 ARG A 605 8.382 5.083 -7.554 1.00 0.00 H new ATOM 0 HH21 ARG A 605 10.247 5.162 -4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 605 9.706 6.078 -5.975 1.00 0.00 H new ATOM 186 N PHE A 606 3.499 -0.985 -5.873 1.00 0.00 N ATOM 187 CA PHE A 606 2.612 -1.947 -6.518 1.00 0.00 C ATOM 188 C PHE A 606 2.079 -1.398 -7.837 1.00 0.00 C ATOM 189 O PHE A 606 2.016 -0.185 -8.037 1.00 0.00 O ATOM 190 CB PHE A 606 1.446 -2.297 -5.593 1.00 0.00 C ATOM 191 CG PHE A 606 1.844 -3.141 -4.417 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.706 -2.645 -3.452 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.358 -4.431 -4.277 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.075 -3.420 -2.369 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.723 -5.210 -3.196 1.00 0.00 C ATOM 196 CZ PHE A 606 2.582 -4.704 -2.241 1.00 0.00 C ATOM 0 H PHE A 606 3.115 -0.043 -5.796 1.00 0.00 H new ATOM 0 HA PHE A 606 3.187 -2.849 -6.726 1.00 0.00 H new ATOM 0 HB2 PHE A 606 0.991 -1.375 -5.231 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.684 -2.824 -6.167 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.094 -1.642 -3.547 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.686 -4.832 -5.021 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.748 -3.022 -1.624 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.337 -6.214 -3.098 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.868 -5.311 -1.395 1.00 0.00 H new ATOM 206 N MET A 607 1.693 -2.301 -8.734 1.00 0.00 N ATOM 207 CA MET A 607 1.161 -1.908 -10.033 1.00 0.00 C ATOM 208 C MET A 607 -0.362 -2.008 -10.049 1.00 0.00 C ATOM 209 O MET A 607 -0.968 -2.223 -11.099 1.00 0.00 O ATOM 210 CB MET A 607 1.754 -2.785 -11.137 1.00 0.00 C ATOM 211 CG MET A 607 3.211 -2.477 -11.442 1.00 0.00 C ATOM 212 SD MET A 607 4.345 -3.635 -10.652 1.00 0.00 S ATOM 213 CE MET A 607 4.023 -5.122 -11.597 1.00 0.00 C ATOM 0 H MET A 607 1.739 -3.309 -8.584 1.00 0.00 H new ATOM 0 HA MET A 607 1.441 -0.870 -10.214 1.00 0.00 H new ATOM 0 HB2 MET A 607 1.666 -3.831 -10.845 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.166 -2.657 -12.046 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.366 -2.502 -12.521 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.442 -1.465 -11.110 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.876 -5.796 -11.517 1.00 0.00 H new ATOM 0 HE2 MET A 607 3.133 -5.616 -11.207 1.00 0.00 H new ATOM 0 HE3 MET A 607 3.864 -4.861 -12.643 1.00 0.00 H new ATOM 223 N ARG A 608 -0.973 -1.851 -8.879 1.00 0.00 N ATOM 224 CA ARG A 608 -2.424 -1.924 -8.757 1.00 0.00 C ATOM 225 C ARG A 608 -2.884 -1.354 -7.419 1.00 0.00 C ATOM 226 O ARG A 608 -2.067 -0.954 -6.590 1.00 0.00 O ATOM 227 CB ARG A 608 -2.897 -3.373 -8.900 1.00 0.00 C ATOM 228 CG ARG A 608 -3.328 -3.734 -10.313 1.00 0.00 C ATOM 229 CD ARG A 608 -2.447 -4.822 -10.908 1.00 0.00 C ATOM 230 NE ARG A 608 -3.116 -6.120 -10.926 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.070 -6.451 -11.793 1.00 0.00 C ATOM 232 NH1 ARG A 608 -4.468 -5.584 -12.716 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.627 -7.653 -11.739 1.00 0.00 N ATOM 0 H ARG A 608 -0.485 -1.672 -8.001 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.863 -1.327 -9.556 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.093 -4.041 -8.592 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.731 -3.543 -8.220 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.365 -4.070 -10.303 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.287 -2.846 -10.944 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.166 -4.545 -11.924 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -1.525 -4.897 -10.331 1.00 0.00 H new ATOM 0 HE ARG A 608 -2.836 -6.814 -10.233 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -4.042 -4.658 -12.764 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -5.200 -5.843 -13.378 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.324 -8.324 -11.033 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.358 -7.907 -12.403 1.00 0.00 H new ATOM 247 N SER A 609 -4.197 -1.316 -7.217 1.00 0.00 N ATOM 248 CA SER A 609 -4.764 -0.792 -5.979 1.00 0.00 C ATOM 249 C SER A 609 -5.425 -1.900 -5.164 1.00 0.00 C ATOM 250 O SER A 609 -5.493 -1.825 -3.938 1.00 0.00 O ATOM 251 CB SER A 609 -5.784 0.306 -6.287 1.00 0.00 C ATOM 252 OG SER A 609 -5.869 1.237 -5.222 1.00 0.00 O ATOM 0 H SER A 609 -4.888 -1.641 -7.893 1.00 0.00 H new ATOM 0 HA SER A 609 -3.950 -0.371 -5.389 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.501 0.823 -7.204 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.763 -0.141 -6.462 1.00 0.00 H new ATOM 0 HG SER A 609 -6.526 1.929 -5.444 1.00 0.00 H new ATOM 258 N ASP A 610 -5.914 -2.927 -5.853 1.00 0.00 N ATOM 259 CA ASP A 610 -6.573 -4.047 -5.190 1.00 0.00 C ATOM 260 C ASP A 610 -5.633 -4.728 -4.199 1.00 0.00 C ATOM 261 O ASP A 610 -6.008 -4.996 -3.058 1.00 0.00 O ATOM 262 CB ASP A 610 -7.063 -5.062 -6.224 1.00 0.00 C ATOM 263 CG ASP A 610 -5.951 -5.540 -7.137 1.00 0.00 C ATOM 264 OD1 ASP A 610 -5.249 -6.504 -6.764 1.00 0.00 O ATOM 265 OD2 ASP A 610 -5.782 -4.951 -8.225 1.00 0.00 O ATOM 0 H ASP A 610 -5.866 -3.007 -6.869 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.428 -3.655 -4.639 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.500 -5.918 -5.710 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.854 -4.612 -6.824 1.00 0.00 H new ATOM 270 N HIS A 611 -4.412 -5.010 -4.644 1.00 0.00 N ATOM 271 CA HIS A 611 -3.424 -5.662 -3.798 1.00 0.00 C ATOM 272 C HIS A 611 -2.761 -4.660 -2.859 1.00 0.00 C ATOM 273 O HIS A 611 -2.442 -4.984 -1.715 1.00 0.00 O ATOM 274 CB HIS A 611 -2.367 -6.361 -4.656 1.00 0.00 C ATOM 275 CG HIS A 611 -2.238 -7.825 -4.369 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.042 -8.452 -4.099 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.189 -8.792 -4.313 1.00 0.00 C ATOM 278 CE1 HIS A 611 -1.297 -9.752 -3.892 1.00 0.00 C ATOM 279 NE2 HIS A 611 -2.585 -10.009 -4.010 1.00 0.00 N ATOM 0 H HIS A 611 -4.085 -4.796 -5.586 1.00 0.00 H new ATOM 0 HA HIS A 611 -3.938 -6.408 -3.192 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.617 -6.226 -5.708 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.402 -5.880 -4.493 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.246 -8.641 -4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -0.546 -10.492 -3.659 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.044 -10.913 -3.902 1.00 0.00 H new ATOM 287 N LEU A 612 -2.562 -3.441 -3.347 1.00 0.00 N ATOM 288 CA LEU A 612 -1.942 -2.392 -2.548 1.00 0.00 C ATOM 289 C LEU A 612 -2.838 -1.992 -1.376 1.00 0.00 C ATOM 290 O LEU A 612 -2.396 -1.309 -0.453 1.00 0.00 O ATOM 291 CB LEU A 612 -1.639 -1.171 -3.418 1.00 0.00 C ATOM 292 CG LEU A 612 -0.318 -0.465 -3.109 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.139 0.749 -4.007 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.262 -0.059 -1.644 1.00 0.00 C ATOM 0 H LEU A 612 -2.821 -3.155 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.007 -2.783 -2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.631 -1.482 -4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.452 -0.453 -3.305 1.00 0.00 H new ATOM 0 HG LEU A 612 0.499 -1.160 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.806 1.239 -3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.135 0.433 -5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.960 1.447 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.685 0.442 -1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -1.086 0.619 -1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.344 -0.947 -1.017 1.00 0.00 H new ATOM 306 N SER A 613 -4.099 -2.420 -1.418 1.00 0.00 N ATOM 307 CA SER A 613 -5.047 -2.102 -0.357 1.00 0.00 C ATOM 308 C SER A 613 -4.860 -3.032 0.837 1.00 0.00 C ATOM 309 O SER A 613 -4.985 -2.613 1.988 1.00 0.00 O ATOM 310 CB SER A 613 -6.482 -2.207 -0.879 1.00 0.00 C ATOM 311 OG SER A 613 -7.420 -2.025 0.167 1.00 0.00 O ATOM 0 H SER A 613 -4.485 -2.986 -2.174 1.00 0.00 H new ATOM 0 HA SER A 613 -4.859 -1.079 -0.031 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.646 -1.458 -1.653 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.633 -3.182 -1.342 1.00 0.00 H new ATOM 0 HG SER A 613 -8.329 -2.095 -0.193 1.00 0.00 H new ATOM 317 N LYS A 614 -4.559 -4.296 0.556 1.00 0.00 N ATOM 318 CA LYS A 614 -4.354 -5.285 1.608 1.00 0.00 C ATOM 319 C LYS A 614 -2.997 -5.095 2.279 1.00 0.00 C ATOM 320 O LYS A 614 -2.839 -5.363 3.470 1.00 0.00 O ATOM 321 CB LYS A 614 -4.458 -6.699 1.033 1.00 0.00 C ATOM 322 CG LYS A 614 -5.883 -7.222 0.958 1.00 0.00 C ATOM 323 CD LYS A 614 -5.932 -8.733 1.120 1.00 0.00 C ATOM 324 CE LYS A 614 -6.372 -9.130 2.520 1.00 0.00 C ATOM 325 NZ LYS A 614 -5.508 -8.519 3.568 1.00 0.00 N ATOM 0 H LYS A 614 -4.452 -4.659 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.132 -5.146 2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.023 -6.709 0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.863 -7.376 1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.485 -6.752 1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.324 -6.943 0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -6.620 -9.156 0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -4.948 -9.154 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.406 -8.822 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.345 -10.216 2.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -5.718 -8.955 4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -4.508 -8.678 3.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -5.694 -7.497 3.619 1.00 0.00 H new ATOM 339 N HIS A 615 -2.022 -4.630 1.505 1.00 0.00 N ATOM 340 CA HIS A 615 -0.676 -4.404 2.021 1.00 0.00 C ATOM 341 C HIS A 615 -0.676 -3.311 3.088 1.00 0.00 C ATOM 342 O HIS A 615 0.064 -3.389 4.068 1.00 0.00 O ATOM 343 CB HIS A 615 0.269 -4.030 0.875 1.00 0.00 C ATOM 344 CG HIS A 615 1.627 -3.583 1.327 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.790 -4.271 1.065 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.993 -2.482 2.030 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.806 -3.582 1.604 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.375 -2.486 2.200 1.00 0.00 N ATOM 0 H HIS A 615 -2.138 -4.402 0.518 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.326 -5.327 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.382 -4.890 0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.187 -3.234 0.286 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.865 -5.149 0.552 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.319 -1.723 2.399 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.842 -3.884 1.557 1.00 0.00 H new ATOM 356 N ILE A 616 -1.507 -2.292 2.891 1.00 0.00 N ATOM 357 CA ILE A 616 -1.596 -1.188 3.839 1.00 0.00 C ATOM 358 C ILE A 616 -2.265 -1.630 5.136 1.00 0.00 C ATOM 359 O ILE A 616 -1.973 -1.100 6.208 1.00 0.00 O ATOM 360 CB ILE A 616 -2.378 0.003 3.250 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.828 0.377 1.873 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.314 1.197 4.192 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.861 1.001 0.960 1.00 0.00 C ATOM 0 H ILE A 616 -2.127 -2.208 2.085 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.574 -0.871 4.049 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.421 -0.291 3.135 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.998 1.072 1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.426 -0.517 1.396 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.871 2.030 3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.751 0.926 5.153 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.274 1.491 4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -2.402 1.241 0.001 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.680 0.299 0.804 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -3.246 1.913 1.416 1.00 0.00 H new ATOM 375 N LYS A 617 -3.164 -2.603 5.031 1.00 0.00 N ATOM 376 CA LYS A 617 -3.874 -3.115 6.197 1.00 0.00 C ATOM 377 C LYS A 617 -2.903 -3.734 7.195 1.00 0.00 C ATOM 378 O LYS A 617 -3.096 -3.634 8.407 1.00 0.00 O ATOM 379 CB LYS A 617 -4.917 -4.150 5.772 1.00 0.00 C ATOM 380 CG LYS A 617 -6.099 -3.552 5.026 1.00 0.00 C ATOM 381 CD LYS A 617 -7.132 -4.611 4.679 1.00 0.00 C ATOM 382 CE LYS A 617 -8.327 -4.008 3.959 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.467 -4.962 3.878 1.00 0.00 N ATOM 0 H LYS A 617 -3.418 -3.052 4.151 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.379 -2.279 6.680 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.438 -4.897 5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.282 -4.670 6.658 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.562 -2.777 5.637 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -5.749 -3.071 4.113 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -6.675 -5.375 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.467 -5.107 5.590 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.646 -3.105 4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.032 -3.709 2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.261 -4.512 3.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.171 -5.814 3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -9.766 -5.228 4.838 1.00 0.00 H new ATOM 397 N THR A 618 -1.859 -4.373 6.679 1.00 0.00 N ATOM 398 CA THR A 618 -0.857 -5.006 7.525 1.00 0.00 C ATOM 399 C THR A 618 -0.021 -3.958 8.253 1.00 0.00 C ATOM 400 O THR A 618 0.460 -4.193 9.361 1.00 0.00 O ATOM 401 CB THR A 618 0.048 -5.910 6.686 1.00 0.00 C ATOM 402 OG1 THR A 618 0.017 -5.526 5.323 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.335 -7.373 6.759 1.00 0.00 C ATOM 0 H THR A 618 -1.685 -4.466 5.678 1.00 0.00 H new ATOM 0 HA THR A 618 -1.373 -5.612 8.270 1.00 0.00 H new ATOM 0 HB THR A 618 1.046 -5.790 7.107 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.276 -4.584 5.242 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.346 -7.959 6.142 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.273 -7.714 7.792 1.00 0.00 H new ATOM 0 HG23 THR A 618 -1.355 -7.501 6.395 1.00 0.00 H new ATOM 411 N HIS A 619 0.145 -2.799 7.623 1.00 0.00 N ATOM 412 CA HIS A 619 0.921 -1.714 8.212 1.00 0.00 C ATOM 413 C HIS A 619 0.216 -1.149 9.441 1.00 0.00 C ATOM 414 O HIS A 619 0.839 -0.925 10.478 1.00 0.00 O ATOM 415 CB HIS A 619 1.149 -0.604 7.183 1.00 0.00 C ATOM 416 CG HIS A 619 2.397 -0.786 6.377 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.549 -1.359 6.867 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.660 -0.461 5.084 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.456 -1.366 5.881 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.966 -0.834 4.778 1.00 0.00 N ATOM 0 H HIS A 619 -0.247 -2.588 6.705 1.00 0.00 H new ATOM 0 HA HIS A 619 1.886 -2.115 8.521 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.293 -0.562 6.509 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.195 0.355 7.699 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.967 0.011 4.403 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.458 -1.757 5.977 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.445 -0.719 3.885 1.00 0.00 H new