USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=9 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 -164:sc= 0.112 USER MOD Set 1.2: A 602 CYS SG : rot -54:sc= -1.13 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -0.553 K(o=-4.6,f=-5.7) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -3 K(o=-4.6,f=-7.6!) USER MOD Set 2.1: A 614 LYS NZ :NH3+ 156:sc= 0 (180deg=0) USER MOD Set 2.2: A 617 LYS NZ :NH3+ -129:sc= -0.0261 (180deg=-2.03) USER MOD Single : A 604 LYS NZ :NH3+ -138:sc= -0.177 (180deg=-0.861) USER MOD Single : A 607 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 609 SER OG : rot 180:sc= 0.00419 USER MOD Single : A 611 HIS : no HD1:sc= -0.0178 X(o=-0.018,f=0) USER MOD Single : A 613 SER OG : rot 180:sc= 0 USER MOD Single : A 618 THR OG1 : rot 58:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.550 2.743 -2.245 1.00 0.00 N ATOM 78 CA CYS A 599 3.291 2.873 -0.816 1.00 0.00 C ATOM 79 C CYS A 599 4.193 3.941 -0.196 1.00 0.00 C ATOM 80 O CYS A 599 5.416 3.802 -0.192 1.00 0.00 O ATOM 81 CB CYS A 599 3.518 1.533 -0.118 1.00 0.00 C ATOM 82 SG CYS A 599 3.100 1.540 1.640 1.00 0.00 S ATOM 0 HA CYS A 599 2.253 3.177 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.924 0.769 -0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.564 1.249 -0.231 1.00 0.00 H new ATOM 0 HG CYS A 599 3.626 0.500 2.215 1.00 0.00 H new ATOM 87 N PRO A 600 3.603 5.029 0.334 1.00 0.00 N ATOM 88 CA PRO A 600 4.367 6.118 0.949 1.00 0.00 C ATOM 89 C PRO A 600 4.883 5.768 2.344 1.00 0.00 C ATOM 90 O PRO A 600 5.581 6.566 2.971 1.00 0.00 O ATOM 91 CB PRO A 600 3.347 7.252 1.029 1.00 0.00 C ATOM 92 CG PRO A 600 2.033 6.565 1.159 1.00 0.00 C ATOM 93 CD PRO A 600 2.149 5.287 0.370 1.00 0.00 C ATOM 0 HA PRO A 600 5.262 6.359 0.375 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.541 7.901 1.883 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.380 7.879 0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.803 6.358 2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.227 7.189 0.773 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.609 4.470 0.849 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.737 5.397 -0.633 1.00 0.00 H new ATOM 101 N GLU A 601 4.539 4.578 2.829 1.00 0.00 N ATOM 102 CA GLU A 601 4.973 4.141 4.152 1.00 0.00 C ATOM 103 C GLU A 601 6.075 3.086 4.055 1.00 0.00 C ATOM 104 O GLU A 601 6.328 2.355 5.012 1.00 0.00 O ATOM 105 CB GLU A 601 3.788 3.581 4.940 1.00 0.00 C ATOM 106 CG GLU A 601 2.593 4.520 4.989 1.00 0.00 C ATOM 107 CD GLU A 601 2.467 5.233 6.321 1.00 0.00 C ATOM 108 OE1 GLU A 601 2.348 4.544 7.355 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.488 6.482 6.329 1.00 0.00 O ATOM 0 H GLU A 601 3.963 3.902 2.328 1.00 0.00 H new ATOM 0 HA GLU A 601 5.376 5.009 4.674 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.479 2.636 4.493 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.110 3.362 5.958 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.683 5.259 4.193 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.682 3.953 4.797 1.00 0.00 H new ATOM 116 N CYS A 602 6.730 3.015 2.899 1.00 0.00 N ATOM 117 CA CYS A 602 7.804 2.050 2.687 1.00 0.00 C ATOM 118 C CYS A 602 8.420 2.224 1.299 1.00 0.00 C ATOM 119 O CYS A 602 7.953 3.039 0.503 1.00 0.00 O ATOM 120 CB CYS A 602 7.278 0.621 2.863 1.00 0.00 C ATOM 121 SG CYS A 602 6.119 0.089 1.582 1.00 0.00 S ATOM 0 H CYS A 602 6.536 3.613 2.096 1.00 0.00 H new ATOM 0 HA CYS A 602 8.580 2.230 3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.125 -0.066 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.788 0.544 3.834 1.00 0.00 H new ATOM 0 HG CYS A 602 5.141 0.941 1.501 1.00 0.00 H new ATOM 126 N PRO A 603 9.481 1.460 0.990 1.00 0.00 N ATOM 127 CA PRO A 603 10.160 1.532 -0.295 1.00 0.00 C ATOM 128 C PRO A 603 9.563 0.583 -1.332 1.00 0.00 C ATOM 129 O PRO A 603 9.847 0.697 -2.524 1.00 0.00 O ATOM 130 CB PRO A 603 11.590 1.121 0.056 1.00 0.00 C ATOM 131 CG PRO A 603 11.482 0.259 1.278 1.00 0.00 C ATOM 132 CD PRO A 603 10.106 0.466 1.871 1.00 0.00 C ATOM 0 HA PRO A 603 10.078 2.519 -0.750 1.00 0.00 H new ATOM 0 HB2 PRO A 603 12.053 0.576 -0.767 1.00 0.00 H new ATOM 0 HB3 PRO A 603 12.212 1.995 0.249 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.633 -0.789 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.253 0.524 2.001 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.537 -0.463 1.890 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.165 0.825 2.898 1.00 0.00 H new ATOM 140 N LYS A 604 8.734 -0.351 -0.874 1.00 0.00 N ATOM 141 CA LYS A 604 8.101 -1.312 -1.770 1.00 0.00 C ATOM 142 C LYS A 604 7.227 -0.602 -2.799 1.00 0.00 C ATOM 143 O LYS A 604 6.838 0.550 -2.608 1.00 0.00 O ATOM 144 CB LYS A 604 7.259 -2.309 -0.971 1.00 0.00 C ATOM 145 CG LYS A 604 8.087 -3.315 -0.189 1.00 0.00 C ATOM 146 CD LYS A 604 9.030 -4.088 -1.098 1.00 0.00 C ATOM 147 CE LYS A 604 10.445 -3.535 -1.037 1.00 0.00 C ATOM 148 NZ LYS A 604 11.014 -3.313 -2.395 1.00 0.00 N ATOM 0 H LYS A 604 8.486 -0.462 0.109 1.00 0.00 H new ATOM 0 HA LYS A 604 8.888 -1.852 -2.297 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.621 -1.760 -0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.601 -2.846 -1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.663 -2.796 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.425 -4.011 0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 604 9.037 -5.139 -0.808 1.00 0.00 H new ATOM 0 HD3 LYS A 604 8.665 -4.043 -2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.444 -2.595 -0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 604 11.082 -4.227 -0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 12.004 -3.630 -2.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 10.465 -3.853 -3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 10.971 -2.300 -2.628 1.00 0.00 H new ATOM 162 N ARG A 605 6.922 -1.298 -3.890 1.00 0.00 N ATOM 163 CA ARG A 605 6.094 -0.734 -4.949 1.00 0.00 C ATOM 164 C ARG A 605 5.075 -1.756 -5.443 1.00 0.00 C ATOM 165 O ARG A 605 5.358 -2.953 -5.497 1.00 0.00 O ATOM 166 CB ARG A 605 6.967 -0.262 -6.113 1.00 0.00 C ATOM 167 CG ARG A 605 7.880 0.899 -5.756 1.00 0.00 C ATOM 168 CD ARG A 605 9.228 0.782 -6.449 1.00 0.00 C ATOM 169 NE ARG A 605 10.283 1.475 -5.715 1.00 0.00 N ATOM 170 CZ ARG A 605 11.579 1.368 -6.000 1.00 0.00 C ATOM 171 NH1 ARG A 605 11.983 0.597 -7.003 1.00 0.00 N ATOM 172 NH2 ARG A 605 12.473 2.033 -5.282 1.00 0.00 N ATOM 0 H ARG A 605 7.236 -2.253 -4.063 1.00 0.00 H new ATOM 0 HA ARG A 605 5.556 0.121 -4.540 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.574 -1.097 -6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.324 0.034 -6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.404 1.838 -6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.026 0.929 -4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.491 -0.270 -6.554 1.00 0.00 H new ATOM 0 HD3 ARG A 605 9.155 1.195 -7.455 1.00 0.00 H new ATOM 0 HE ARG A 605 10.011 2.077 -4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 605 11.299 0.084 -7.559 1.00 0.00 H new ATOM 0 HH12 ARG A 605 12.977 0.518 -7.217 1.00 0.00 H new ATOM 0 HH21 ARG A 605 12.168 2.627 -4.511 1.00 0.00 H new ATOM 0 HH22 ARG A 605 13.466 1.951 -5.501 1.00 0.00 H new ATOM 186 N PHE A 606 3.889 -1.276 -5.804 1.00 0.00 N ATOM 187 CA PHE A 606 2.828 -2.149 -6.293 1.00 0.00 C ATOM 188 C PHE A 606 2.372 -1.723 -7.684 1.00 0.00 C ATOM 189 O PHE A 606 2.325 -0.533 -7.996 1.00 0.00 O ATOM 190 CB PHE A 606 1.641 -2.134 -5.328 1.00 0.00 C ATOM 191 CG PHE A 606 1.921 -2.818 -4.020 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.942 -2.373 -3.195 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.164 -3.906 -3.617 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.201 -3.001 -1.992 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.419 -4.537 -2.415 1.00 0.00 C ATOM 196 CZ PHE A 606 2.439 -4.084 -1.601 1.00 0.00 C ATOM 0 H PHE A 606 3.639 -0.288 -5.767 1.00 0.00 H new ATOM 0 HA PHE A 606 3.225 -3.162 -6.354 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.354 -1.100 -5.134 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.789 -2.617 -5.806 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.541 -1.526 -3.496 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.366 -4.265 -4.250 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.999 -2.645 -1.358 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.821 -5.384 -2.112 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.640 -4.576 -0.661 1.00 0.00 H new ATOM 206 N MET A 607 2.032 -2.703 -8.515 1.00 0.00 N ATOM 207 CA MET A 607 1.576 -2.430 -9.872 1.00 0.00 C ATOM 208 C MET A 607 0.052 -2.451 -9.945 1.00 0.00 C ATOM 209 O MET A 607 -0.526 -2.791 -10.977 1.00 0.00 O ATOM 210 CB MET A 607 2.161 -3.455 -10.846 1.00 0.00 C ATOM 211 CG MET A 607 2.656 -2.843 -12.147 1.00 0.00 C ATOM 212 SD MET A 607 2.691 -4.031 -13.503 1.00 0.00 S ATOM 213 CE MET A 607 4.278 -3.653 -14.242 1.00 0.00 C ATOM 0 H MET A 607 2.064 -3.693 -8.272 1.00 0.00 H new ATOM 0 HA MET A 607 1.923 -1.436 -10.154 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.987 -3.975 -10.361 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.402 -4.204 -11.072 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.012 -2.006 -12.419 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.657 -2.439 -11.997 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.446 -4.307 -15.098 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.287 -2.614 -14.572 1.00 0.00 H new ATOM 0 HE3 MET A 607 5.068 -3.807 -13.507 1.00 0.00 H new ATOM 223 N ARG A 608 -0.592 -2.084 -8.841 1.00 0.00 N ATOM 224 CA ARG A 608 -2.048 -2.060 -8.776 1.00 0.00 C ATOM 225 C ARG A 608 -2.520 -1.380 -7.494 1.00 0.00 C ATOM 226 O ARG A 608 -1.716 -1.055 -6.621 1.00 0.00 O ATOM 227 CB ARG A 608 -2.606 -3.484 -8.853 1.00 0.00 C ATOM 228 CG ARG A 608 -3.657 -3.666 -9.937 1.00 0.00 C ATOM 229 CD ARG A 608 -3.404 -4.920 -10.762 1.00 0.00 C ATOM 230 NE ARG A 608 -4.366 -5.978 -10.460 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.267 -6.794 -9.412 1.00 0.00 C ATOM 232 NH1 ARG A 608 -3.254 -6.677 -8.563 1.00 0.00 N ATOM 233 NH2 ARG A 608 -5.186 -7.729 -9.213 1.00 0.00 N ATOM 0 H ARG A 608 -0.127 -1.799 -7.979 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.419 -1.488 -9.627 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.785 -4.178 -9.034 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.040 -3.748 -7.889 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.645 -3.724 -9.480 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.660 -2.794 -10.591 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.458 -4.673 -11.822 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -2.394 -5.283 -10.570 1.00 0.00 H new ATOM 0 HE ARG A 608 -5.160 -6.099 -11.089 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -2.545 -5.959 -8.711 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -3.184 -7.305 -7.762 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -5.967 -7.823 -9.862 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.112 -8.355 -8.411 1.00 0.00 H new ATOM 247 N SER A 609 -3.827 -1.167 -7.388 1.00 0.00 N ATOM 248 CA SER A 609 -4.404 -0.525 -6.213 1.00 0.00 C ATOM 249 C SER A 609 -5.199 -1.524 -5.376 1.00 0.00 C ATOM 250 O SER A 609 -5.375 -1.337 -4.172 1.00 0.00 O ATOM 251 CB SER A 609 -5.306 0.637 -6.633 1.00 0.00 C ATOM 252 OG SER A 609 -6.069 0.302 -7.779 1.00 0.00 O ATOM 0 H SER A 609 -4.507 -1.430 -8.102 1.00 0.00 H new ATOM 0 HA SER A 609 -3.586 -0.141 -5.604 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.973 0.899 -5.812 1.00 0.00 H new ATOM 0 HB3 SER A 609 -4.697 1.517 -6.842 1.00 0.00 H new ATOM 0 HG SER A 609 -6.638 1.060 -8.026 1.00 0.00 H new ATOM 258 N ASP A 610 -5.679 -2.583 -6.021 1.00 0.00 N ATOM 259 CA ASP A 610 -6.457 -3.607 -5.334 1.00 0.00 C ATOM 260 C ASP A 610 -5.652 -4.245 -4.205 1.00 0.00 C ATOM 261 O ASP A 610 -6.145 -4.395 -3.087 1.00 0.00 O ATOM 262 CB ASP A 610 -6.908 -4.683 -6.324 1.00 0.00 C ATOM 263 CG ASP A 610 -8.061 -5.511 -5.792 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.038 -4.916 -5.290 1.00 0.00 O ATOM 265 OD2 ASP A 610 -7.988 -6.755 -5.878 1.00 0.00 O ATOM 0 H ASP A 610 -5.543 -2.754 -7.017 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.335 -3.127 -4.901 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.205 -4.210 -7.260 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.068 -5.339 -6.551 1.00 0.00 H new ATOM 270 N HIS A 611 -4.413 -4.622 -4.505 1.00 0.00 N ATOM 271 CA HIS A 611 -3.547 -5.246 -3.516 1.00 0.00 C ATOM 272 C HIS A 611 -2.963 -4.208 -2.566 1.00 0.00 C ATOM 273 O HIS A 611 -2.793 -4.468 -1.375 1.00 0.00 O ATOM 274 CB HIS A 611 -2.420 -6.018 -4.205 1.00 0.00 C ATOM 275 CG HIS A 611 -2.876 -7.285 -4.860 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.022 -8.222 -5.397 1.00 0.00 N ATOM 277 CD2 HIS A 611 -4.131 -7.764 -5.059 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.767 -9.219 -5.895 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.053 -8.989 -5.715 1.00 0.00 N ATOM 0 H HIS A 611 -3.988 -4.506 -5.425 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.150 -5.942 -2.934 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -1.957 -5.377 -4.955 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.651 -6.255 -3.470 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -5.044 -7.273 -4.756 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.366 -10.096 -6.381 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.830 -9.586 -5.998 1.00 0.00 H new ATOM 287 N LEU A 612 -2.663 -3.029 -3.098 1.00 0.00 N ATOM 288 CA LEU A 612 -2.103 -1.951 -2.292 1.00 0.00 C ATOM 289 C LEU A 612 -3.060 -1.557 -1.168 1.00 0.00 C ATOM 290 O LEU A 612 -2.655 -0.924 -0.192 1.00 0.00 O ATOM 291 CB LEU A 612 -1.793 -0.737 -3.172 1.00 0.00 C ATOM 292 CG LEU A 612 -0.350 -0.235 -3.096 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.155 0.967 -4.006 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.019 0.113 -1.662 1.00 0.00 C ATOM 0 H LEU A 612 -2.798 -2.795 -4.082 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.176 -2.308 -1.843 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.020 -0.991 -4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.460 0.077 -2.890 1.00 0.00 H new ATOM 0 HG LEU A 612 0.311 -1.033 -3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.877 1.310 -3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.377 0.684 -5.035 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.825 1.769 -3.698 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.049 0.468 -1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.647 0.894 -1.294 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.080 -0.773 -1.035 1.00 0.00 H new ATOM 306 N SER A 613 -4.329 -1.934 -1.307 1.00 0.00 N ATOM 307 CA SER A 613 -5.333 -1.617 -0.299 1.00 0.00 C ATOM 308 C SER A 613 -5.119 -2.453 0.959 1.00 0.00 C ATOM 309 O SER A 613 -5.257 -1.957 2.077 1.00 0.00 O ATOM 310 CB SER A 613 -6.738 -1.858 -0.854 1.00 0.00 C ATOM 311 OG SER A 613 -7.723 -1.268 -0.022 1.00 0.00 O ATOM 0 H SER A 613 -4.684 -2.458 -2.107 1.00 0.00 H new ATOM 0 HA SER A 613 -5.231 -0.564 -0.037 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.811 -1.444 -1.860 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.921 -2.929 -0.936 1.00 0.00 H new ATOM 0 HG SER A 613 -8.612 -1.435 -0.399 1.00 0.00 H new ATOM 317 N LYS A 614 -4.781 -3.724 0.767 1.00 0.00 N ATOM 318 CA LYS A 614 -4.546 -4.629 1.887 1.00 0.00 C ATOM 319 C LYS A 614 -3.195 -4.348 2.536 1.00 0.00 C ATOM 320 O LYS A 614 -3.025 -4.525 3.743 1.00 0.00 O ATOM 321 CB LYS A 614 -4.609 -6.083 1.415 1.00 0.00 C ATOM 322 CG LYS A 614 -5.399 -6.990 2.344 1.00 0.00 C ATOM 323 CD LYS A 614 -6.897 -6.827 2.140 1.00 0.00 C ATOM 324 CE LYS A 614 -7.670 -7.995 2.732 1.00 0.00 C ATOM 325 NZ LYS A 614 -9.001 -7.574 3.249 1.00 0.00 N ATOM 0 H LYS A 614 -4.664 -4.150 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.326 -4.463 2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.057 -6.115 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.594 -6.470 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.117 -8.028 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -5.145 -6.763 3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -7.229 -5.898 2.602 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.114 -6.748 1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.803 -8.765 1.972 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -7.091 -8.441 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -9.642 -8.392 3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -8.896 -7.199 4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -9.396 -6.836 2.632 1.00 0.00 H new ATOM 339 N HIS A 615 -2.235 -3.910 1.727 1.00 0.00 N ATOM 340 CA HIS A 615 -0.898 -3.604 2.221 1.00 0.00 C ATOM 341 C HIS A 615 -0.907 -2.347 3.085 1.00 0.00 C ATOM 342 O HIS A 615 -0.383 -2.345 4.199 1.00 0.00 O ATOM 343 CB HIS A 615 0.071 -3.425 1.050 1.00 0.00 C ATOM 344 CG HIS A 615 1.493 -3.232 1.475 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.390 -4.262 1.649 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.173 -2.092 1.760 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.560 -3.730 2.027 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.481 -2.415 2.109 1.00 0.00 N ATOM 0 H HIS A 615 -2.359 -3.759 0.726 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.566 -4.441 2.836 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.010 -4.299 0.401 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.243 -2.565 0.458 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.764 -1.093 1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.451 -4.302 2.237 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.225 -1.769 2.373 1.00 0.00 H new ATOM 356 N ILE A 616 -1.504 -1.279 2.566 1.00 0.00 N ATOM 357 CA ILE A 616 -1.579 -0.017 3.293 1.00 0.00 C ATOM 358 C ILE A 616 -2.447 -0.152 4.540 1.00 0.00 C ATOM 359 O ILE A 616 -2.227 0.536 5.537 1.00 0.00 O ATOM 360 CB ILE A 616 -2.142 1.113 2.407 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.349 1.213 1.103 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.110 2.439 3.152 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.141 1.809 -0.041 1.00 0.00 C ATOM 0 H ILE A 616 -1.943 -1.262 1.645 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.561 0.238 3.588 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.179 0.879 2.165 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.460 1.820 1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.007 0.218 0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.511 3.225 2.512 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.714 2.363 4.056 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.082 2.680 3.422 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.517 1.850 -0.934 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.017 1.191 -0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.461 2.817 0.224 1.00 0.00 H new ATOM 375 N LYS A 617 -3.432 -1.042 4.479 1.00 0.00 N ATOM 376 CA LYS A 617 -4.330 -1.264 5.606 1.00 0.00 C ATOM 377 C LYS A 617 -3.561 -1.786 6.815 1.00 0.00 C ATOM 378 O LYS A 617 -3.864 -1.435 7.955 1.00 0.00 O ATOM 379 CB LYS A 617 -5.434 -2.250 5.219 1.00 0.00 C ATOM 380 CG LYS A 617 -6.744 -1.577 4.844 1.00 0.00 C ATOM 381 CD LYS A 617 -7.653 -2.519 4.071 1.00 0.00 C ATOM 382 CE LYS A 617 -8.303 -3.543 4.988 1.00 0.00 C ATOM 383 NZ LYS A 617 -7.441 -4.742 5.180 1.00 0.00 N ATOM 0 H LYS A 617 -3.628 -1.620 3.662 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.786 -0.310 5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.092 -2.855 4.379 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.610 -2.931 6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.252 -1.239 5.747 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.540 -0.691 4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.426 -1.944 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.077 -3.032 3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.509 -3.085 5.955 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.262 -3.848 4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -7.995 -5.602 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -6.635 -4.699 4.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -7.090 -4.764 6.159 1.00 0.00 H new ATOM 397 N THR A 618 -2.564 -2.625 6.557 1.00 0.00 N ATOM 398 CA THR A 618 -1.749 -3.195 7.621 1.00 0.00 C ATOM 399 C THR A 618 -0.806 -2.145 8.201 1.00 0.00 C ATOM 400 O THR A 618 -0.450 -2.197 9.378 1.00 0.00 O ATOM 401 CB THR A 618 -0.949 -4.385 7.091 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.794 -4.300 5.686 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.589 -5.721 7.402 1.00 0.00 C ATOM 0 H THR A 618 -2.301 -2.925 5.618 1.00 0.00 H new ATOM 0 HA THR A 618 -2.412 -3.538 8.415 1.00 0.00 H new ATOM 0 HB THR A 618 0.015 -4.334 7.598 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.355 -3.455 5.456 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.971 -6.523 6.998 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.678 -5.839 8.482 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.580 -5.764 6.950 1.00 0.00 H new ATOM 411 N HIS A 619 -0.404 -1.193 7.364 1.00 0.00 N ATOM 412 CA HIS A 619 0.497 -0.129 7.791 1.00 0.00 C ATOM 413 C HIS A 619 -0.111 0.672 8.938 1.00 0.00 C ATOM 414 O HIS A 619 0.601 1.144 9.824 1.00 0.00 O ATOM 415 CB HIS A 619 0.812 0.800 6.618 1.00 0.00 C ATOM 416 CG HIS A 619 2.006 0.377 5.821 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.115 -0.233 6.364 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.254 0.489 4.491 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.983 -0.468 5.370 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.508 -0.049 4.213 1.00 0.00 N ATOM 0 H HIS A 619 -0.688 -1.137 6.386 1.00 0.00 H new ATOM 0 HA HIS A 619 1.421 -0.588 8.142 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.055 0.847 5.960 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.978 1.808 6.998 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.252 -0.465 7.348 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.585 0.926 3.764 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.946 -0.939 5.500 1.00 0.00 H new