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 139:sc= -1.2 USER MOD Set 1.2: A 602 CYS SG : rot 105:sc= -1.67 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -2.55 K(o=-7.3,f=-7.9) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -1.84 K(o=-7.3,f=-20!) USER MOD Single : A 604 LYS NZ :NH3+ 164:sc=-0.00634 (180deg=-0.204) 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= -0.0867 X(o=-0.087,f=0) 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+ 173:sc= 0.0992 (180deg=0.092) USER MOD Single : A 618 THR OG1 : rot 68:sc= -0.68 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.139 2.230 -0.689 1.00 0.00 N ATOM 78 CA CYS A 599 2.984 2.406 0.750 1.00 0.00 C ATOM 79 C CYS A 599 3.481 3.784 1.186 1.00 0.00 C ATOM 80 O CYS A 599 4.557 4.220 0.775 1.00 0.00 O ATOM 81 CB CYS A 599 3.747 1.316 1.502 1.00 0.00 C ATOM 82 SG CYS A 599 3.483 1.334 3.290 1.00 0.00 S ATOM 0 HA CYS A 599 1.923 2.329 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.450 0.343 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.812 1.428 1.301 1.00 0.00 H new ATOM 0 HG CYS A 599 3.350 0.115 3.721 1.00 0.00 H new ATOM 87 N PRO A 600 2.704 4.492 2.026 1.00 0.00 N ATOM 88 CA PRO A 600 3.077 5.823 2.509 1.00 0.00 C ATOM 89 C PRO A 600 4.130 5.772 3.612 1.00 0.00 C ATOM 90 O PRO A 600 4.848 6.746 3.841 1.00 0.00 O ATOM 91 CB PRO A 600 1.761 6.373 3.054 1.00 0.00 C ATOM 92 CG PRO A 600 1.012 5.167 3.505 1.00 0.00 C ATOM 93 CD PRO A 600 1.402 4.054 2.567 1.00 0.00 C ATOM 0 HA PRO A 600 3.524 6.433 1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 600 1.931 7.066 3.878 1.00 0.00 H new ATOM 0 HB3 PRO A 600 1.211 6.918 2.287 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.265 4.915 4.535 1.00 0.00 H new ATOM 0 HG3 PRO A 600 -0.063 5.343 3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.486 3.101 3.089 1.00 0.00 H new ATOM 0 HD3 PRO A 600 0.664 3.920 1.776 1.00 0.00 H new ATOM 101 N GLU A 601 4.215 4.635 4.297 1.00 0.00 N ATOM 102 CA GLU A 601 5.180 4.468 5.379 1.00 0.00 C ATOM 103 C GLU A 601 6.263 3.451 5.018 1.00 0.00 C ATOM 104 O GLU A 601 7.155 3.177 5.822 1.00 0.00 O ATOM 105 CB GLU A 601 4.465 4.030 6.659 1.00 0.00 C ATOM 106 CG GLU A 601 3.925 5.189 7.481 1.00 0.00 C ATOM 107 CD GLU A 601 4.781 5.490 8.696 1.00 0.00 C ATOM 108 OE1 GLU A 601 5.940 5.918 8.514 1.00 0.00 O ATOM 109 OE2 GLU A 601 4.292 5.298 9.829 1.00 0.00 O ATOM 0 H GLU A 601 3.629 3.818 4.123 1.00 0.00 H new ATOM 0 HA GLU A 601 5.664 5.431 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.641 3.367 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 601 5.156 3.452 7.272 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.866 6.078 6.853 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.910 4.959 7.804 1.00 0.00 H new ATOM 116 N CYS A 602 6.188 2.892 3.812 1.00 0.00 N ATOM 117 CA CYS A 602 7.171 1.910 3.369 1.00 0.00 C ATOM 118 C CYS A 602 7.458 2.058 1.875 1.00 0.00 C ATOM 119 O CYS A 602 6.772 2.800 1.172 1.00 0.00 O ATOM 120 CB CYS A 602 6.685 0.492 3.675 1.00 0.00 C ATOM 121 SG CYS A 602 5.942 0.305 5.313 1.00 0.00 S ATOM 0 H CYS A 602 5.460 3.102 3.129 1.00 0.00 H new ATOM 0 HA CYS A 602 8.097 2.091 3.915 1.00 0.00 H new ATOM 0 HB2 CYS A 602 5.955 0.199 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 602 7.526 -0.196 3.589 1.00 0.00 H new ATOM 0 HG CYS A 602 4.650 0.219 5.196 1.00 0.00 H new ATOM 126 N PRO A 603 8.490 1.358 1.374 1.00 0.00 N ATOM 127 CA PRO A 603 8.891 1.410 -0.029 1.00 0.00 C ATOM 128 C PRO A 603 8.098 0.444 -0.907 1.00 0.00 C ATOM 129 O PRO A 603 8.126 0.544 -2.133 1.00 0.00 O ATOM 130 CB PRO A 603 10.376 1.002 0.008 1.00 0.00 C ATOM 131 CG PRO A 603 10.685 0.659 1.438 1.00 0.00 C ATOM 132 CD PRO A 603 9.366 0.468 2.131 1.00 0.00 C ATOM 0 HA PRO A 603 8.711 2.394 -0.462 1.00 0.00 H new ATOM 0 HB2 PRO A 603 10.561 0.149 -0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.011 1.815 -0.343 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.288 -0.247 1.497 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.259 1.455 1.912 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.030 -0.568 2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.415 0.744 3.184 1.00 0.00 H new ATOM 140 N LYS A 604 7.396 -0.494 -0.276 1.00 0.00 N ATOM 141 CA LYS A 604 6.603 -1.478 -1.009 1.00 0.00 C ATOM 142 C LYS A 604 5.651 -0.800 -1.991 1.00 0.00 C ATOM 143 O LYS A 604 4.815 0.015 -1.600 1.00 0.00 O ATOM 144 CB LYS A 604 5.812 -2.353 -0.034 1.00 0.00 C ATOM 145 CG LYS A 604 6.649 -3.439 0.621 1.00 0.00 C ATOM 146 CD LYS A 604 7.485 -2.884 1.763 1.00 0.00 C ATOM 147 CE LYS A 604 8.118 -3.997 2.583 1.00 0.00 C ATOM 148 NZ LYS A 604 8.746 -5.034 1.719 1.00 0.00 N ATOM 0 H LYS A 604 7.360 -0.594 0.738 1.00 0.00 H new ATOM 0 HA LYS A 604 7.289 -2.105 -1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 604 5.380 -1.720 0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 604 4.981 -2.817 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 604 5.996 -4.227 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.303 -3.894 -0.123 1.00 0.00 H new ATOM 0 HD2 LYS A 604 8.265 -2.237 1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.859 -2.267 2.407 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.871 -3.575 3.249 1.00 0.00 H new ATOM 0 HE3 LYS A 604 7.359 -4.460 3.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.389 -5.619 2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.006 -5.636 1.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.283 -4.573 0.957 1.00 0.00 H new ATOM 162 N ARG A 605 5.784 -1.146 -3.268 1.00 0.00 N ATOM 163 CA ARG A 605 4.937 -0.575 -4.309 1.00 0.00 C ATOM 164 C ARG A 605 4.280 -1.675 -5.138 1.00 0.00 C ATOM 165 O ARG A 605 4.642 -2.847 -5.031 1.00 0.00 O ATOM 166 CB ARG A 605 5.757 0.341 -5.220 1.00 0.00 C ATOM 167 CG ARG A 605 6.550 1.398 -4.467 1.00 0.00 C ATOM 168 CD ARG A 605 8.029 1.342 -4.816 1.00 0.00 C ATOM 169 NE ARG A 605 8.825 2.231 -3.973 1.00 0.00 N ATOM 170 CZ ARG A 605 8.813 3.558 -4.076 1.00 0.00 C ATOM 171 NH1 ARG A 605 8.050 4.154 -4.985 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.565 4.292 -3.268 1.00 0.00 N ATOM 0 H ARG A 605 6.471 -1.820 -3.607 1.00 0.00 H new ATOM 0 HA ARG A 605 4.155 0.010 -3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 605 6.445 -0.267 -5.808 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.086 0.835 -5.923 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.157 2.387 -4.704 1.00 0.00 H new ATOM 0 HG3 ARG A 605 6.423 1.253 -3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.389 0.319 -4.705 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.165 1.616 -5.862 1.00 0.00 H new ATOM 0 HE ARG A 605 9.425 1.810 -3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 605 7.469 3.594 -5.609 1.00 0.00 H new ATOM 0 HH12 ARG A 605 8.045 5.171 -5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 605 10.153 3.840 -2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 605 9.556 5.309 -3.347 1.00 0.00 H new ATOM 186 N PHE A 606 3.313 -1.289 -5.964 1.00 0.00 N ATOM 187 CA PHE A 606 2.606 -2.242 -6.812 1.00 0.00 C ATOM 188 C PHE A 606 2.209 -1.602 -8.138 1.00 0.00 C ATOM 189 O PHE A 606 2.522 -0.439 -8.395 1.00 0.00 O ATOM 190 CB PHE A 606 1.363 -2.771 -6.095 1.00 0.00 C ATOM 191 CG PHE A 606 1.675 -3.724 -4.976 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.135 -3.254 -3.757 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.509 -5.089 -5.146 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.424 -4.129 -2.726 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.796 -5.968 -4.119 1.00 0.00 C ATOM 196 CZ PHE A 606 2.254 -5.487 -2.908 1.00 0.00 C ATOM 0 H PHE A 606 3.001 -0.323 -6.064 1.00 0.00 H new ATOM 0 HA PHE A 606 3.279 -3.074 -7.019 1.00 0.00 H new ATOM 0 HB2 PHE A 606 0.797 -1.929 -5.697 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.721 -3.272 -6.820 1.00 0.00 H new ATOM 0 HD1 PHE A 606 2.269 -2.193 -3.610 1.00 0.00 H new ATOM 0 HD2 PHE A 606 1.152 -5.470 -6.091 1.00 0.00 H new ATOM 0 HE1 PHE A 606 2.782 -3.751 -1.780 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.662 -7.030 -4.263 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.479 -6.172 -2.104 1.00 0.00 H new ATOM 206 N MET A 607 1.518 -2.367 -8.975 1.00 0.00 N ATOM 207 CA MET A 607 1.078 -1.874 -10.275 1.00 0.00 C ATOM 208 C MET A 607 -0.192 -1.040 -10.140 1.00 0.00 C ATOM 209 O MET A 607 -0.410 -0.095 -10.898 1.00 0.00 O ATOM 210 CB MET A 607 0.833 -3.043 -11.231 1.00 0.00 C ATOM 211 CG MET A 607 2.061 -3.439 -12.034 1.00 0.00 C ATOM 212 SD MET A 607 1.837 -4.990 -12.926 1.00 0.00 S ATOM 213 CE MET A 607 3.154 -5.979 -12.223 1.00 0.00 C ATOM 0 H MET A 607 1.250 -3.331 -8.777 1.00 0.00 H new ATOM 0 HA MET A 607 1.867 -1.240 -10.680 1.00 0.00 H new ATOM 0 HB2 MET A 607 0.490 -3.905 -10.658 1.00 0.00 H new ATOM 0 HB3 MET A 607 0.030 -2.777 -11.918 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.297 -2.647 -12.744 1.00 0.00 H new ATOM 0 HG3 MET A 607 2.915 -3.530 -11.363 1.00 0.00 H new ATOM 0 HE1 MET A 607 3.146 -6.971 -12.676 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.113 -5.499 -12.418 1.00 0.00 H new ATOM 0 HE3 MET A 607 3.006 -6.070 -11.147 1.00 0.00 H new ATOM 223 N ARG A 608 -1.028 -1.396 -9.169 1.00 0.00 N ATOM 224 CA ARG A 608 -2.276 -0.680 -8.935 1.00 0.00 C ATOM 225 C ARG A 608 -2.510 -0.468 -7.443 1.00 0.00 C ATOM 226 O ARG A 608 -1.687 -0.855 -6.614 1.00 0.00 O ATOM 227 CB ARG A 608 -3.451 -1.450 -9.543 1.00 0.00 C ATOM 228 CG ARG A 608 -3.626 -1.215 -11.034 1.00 0.00 C ATOM 229 CD ARG A 608 -2.756 -2.156 -11.852 1.00 0.00 C ATOM 230 NE ARG A 608 -2.201 -1.500 -13.034 1.00 0.00 N ATOM 231 CZ ARG A 608 -2.886 -1.290 -14.156 1.00 0.00 C ATOM 232 NH1 ARG A 608 -4.151 -1.681 -14.252 1.00 0.00 N ATOM 233 NH2 ARG A 608 -2.306 -0.687 -15.184 1.00 0.00 N ATOM 0 H ARG A 608 -0.863 -2.176 -8.532 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.202 0.296 -9.415 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -3.307 -2.516 -9.366 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -4.368 -1.163 -9.028 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.672 -1.357 -11.305 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.372 -0.182 -11.273 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -1.943 -2.531 -11.230 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.346 -3.019 -12.160 1.00 0.00 H new ATOM 0 HE ARG A 608 -1.232 -1.184 -12.997 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -4.603 -2.145 -13.464 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -4.671 -1.518 -15.114 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -1.335 -0.384 -15.116 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -2.831 -0.526 -16.044 1.00 0.00 H new ATOM 247 N SER A 609 -3.639 0.150 -7.109 1.00 0.00 N ATOM 248 CA SER A 609 -3.981 0.413 -5.716 1.00 0.00 C ATOM 249 C SER A 609 -4.944 -0.643 -5.182 1.00 0.00 C ATOM 250 O SER A 609 -5.749 -0.369 -4.291 1.00 0.00 O ATOM 251 CB SER A 609 -4.601 1.805 -5.576 1.00 0.00 C ATOM 252 OG SER A 609 -3.638 2.752 -5.150 1.00 0.00 O ATOM 0 H SER A 609 -4.331 0.477 -7.783 1.00 0.00 H new ATOM 0 HA SER A 609 -3.064 0.371 -5.128 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.023 2.116 -6.531 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.423 1.770 -4.860 1.00 0.00 H new ATOM 0 HG SER A 609 -4.059 3.633 -5.070 1.00 0.00 H new ATOM 258 N ASP A 610 -4.856 -1.850 -5.730 1.00 0.00 N ATOM 259 CA ASP A 610 -5.719 -2.946 -5.306 1.00 0.00 C ATOM 260 C ASP A 610 -5.008 -3.833 -4.290 1.00 0.00 C ATOM 261 O ASP A 610 -5.567 -4.171 -3.247 1.00 0.00 O ATOM 262 CB ASP A 610 -6.153 -3.778 -6.515 1.00 0.00 C ATOM 263 CG ASP A 610 -7.511 -3.361 -7.045 1.00 0.00 C ATOM 264 OD1 ASP A 610 -7.813 -2.150 -7.018 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.273 -4.247 -7.487 1.00 0.00 O ATOM 0 H ASP A 610 -4.196 -2.094 -6.468 1.00 0.00 H new ATOM 0 HA ASP A 610 -6.603 -2.519 -4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.411 -3.678 -7.307 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.182 -4.831 -6.236 1.00 0.00 H new ATOM 270 N HIS A 611 -3.771 -4.205 -4.601 1.00 0.00 N ATOM 271 CA HIS A 611 -2.982 -5.050 -3.718 1.00 0.00 C ATOM 272 C HIS A 611 -2.339 -4.225 -2.610 1.00 0.00 C ATOM 273 O HIS A 611 -2.137 -4.712 -1.498 1.00 0.00 O ATOM 274 CB HIS A 611 -1.906 -5.793 -4.512 1.00 0.00 C ATOM 275 CG HIS A 611 -2.335 -7.152 -4.973 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.280 -7.571 -6.284 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.833 -8.198 -4.266 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.737 -8.829 -6.333 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.085 -9.257 -5.134 1.00 0.00 N ATOM 0 H HIS A 611 -3.294 -3.933 -5.460 1.00 0.00 H new ATOM 0 HA HIS A 611 -3.650 -5.780 -3.261 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -1.628 -5.195 -5.380 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.014 -5.893 -3.894 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -3.006 -8.207 -3.200 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.811 -9.417 -7.236 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.461 -10.174 -4.893 1.00 0.00 H new ATOM 287 N LEU A 612 -2.022 -2.972 -2.920 1.00 0.00 N ATOM 288 CA LEU A 612 -1.405 -2.078 -1.947 1.00 0.00 C ATOM 289 C LEU A 612 -2.277 -1.945 -0.700 1.00 0.00 C ATOM 290 O LEU A 612 -1.789 -1.593 0.373 1.00 0.00 O ATOM 291 CB LEU A 612 -1.167 -0.700 -2.568 1.00 0.00 C ATOM 292 CG LEU A 612 0.184 -0.528 -3.263 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.126 0.612 -4.268 1.00 0.00 C ATOM 294 CD2 LEU A 612 1.282 -0.283 -2.239 1.00 0.00 C ATOM 0 H LEU A 612 -2.182 -2.553 -3.836 1.00 0.00 H new ATOM 0 HA LEU A 612 -0.447 -2.506 -1.654 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.958 -0.503 -3.291 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -1.255 0.054 -1.786 1.00 0.00 H new ATOM 0 HG LEU A 612 0.414 -1.448 -3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.096 0.719 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.633 0.396 -5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.127 1.539 -3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 612 2.237 -0.163 -2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 612 1.057 0.621 -1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 612 1.340 -1.132 -1.558 1.00 0.00 H new ATOM 306 N SER A 613 -3.568 -2.229 -0.849 1.00 0.00 N ATOM 307 CA SER A 613 -4.501 -2.141 0.267 1.00 0.00 C ATOM 308 C SER A 613 -4.213 -3.223 1.302 1.00 0.00 C ATOM 309 O SER A 613 -4.437 -3.030 2.496 1.00 0.00 O ATOM 310 CB SER A 613 -5.942 -2.268 -0.233 1.00 0.00 C ATOM 311 OG SER A 613 -6.394 -1.052 -0.803 1.00 0.00 O ATOM 0 H SER A 613 -3.990 -2.521 -1.730 1.00 0.00 H new ATOM 0 HA SER A 613 -4.373 -1.167 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.004 -3.065 -0.974 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.594 -2.550 0.594 1.00 0.00 H new ATOM 0 HG SER A 613 -7.316 -1.160 -1.116 1.00 0.00 H new ATOM 317 N LYS A 614 -3.715 -4.364 0.834 1.00 0.00 N ATOM 318 CA LYS A 614 -3.397 -5.478 1.719 1.00 0.00 C ATOM 319 C LYS A 614 -2.139 -5.186 2.533 1.00 0.00 C ATOM 320 O LYS A 614 -2.032 -5.587 3.691 1.00 0.00 O ATOM 321 CB LYS A 614 -3.210 -6.762 0.908 1.00 0.00 C ATOM 322 CG LYS A 614 -4.442 -7.652 0.887 1.00 0.00 C ATOM 323 CD LYS A 614 -5.474 -7.156 -0.115 1.00 0.00 C ATOM 324 CE LYS A 614 -6.754 -6.712 0.575 1.00 0.00 C ATOM 325 NZ LYS A 614 -7.701 -6.064 -0.375 1.00 0.00 N ATOM 0 H LYS A 614 -3.523 -4.540 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 614 -4.230 -5.611 2.410 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -2.944 -6.500 -0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -2.373 -7.324 1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -4.151 -8.672 0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -4.886 -7.683 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.059 -6.324 -0.684 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -5.700 -7.949 -0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.236 -7.574 1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.511 -6.015 1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -8.561 -5.776 0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.251 -5.226 -0.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.953 -6.737 -1.127 1.00 0.00 H new ATOM 339 N HIS A 615 -1.189 -4.489 1.917 1.00 0.00 N ATOM 340 CA HIS A 615 0.063 -4.146 2.584 1.00 0.00 C ATOM 341 C HIS A 615 -0.145 -3.038 3.612 1.00 0.00 C ATOM 342 O HIS A 615 0.463 -3.050 4.682 1.00 0.00 O ATOM 343 CB HIS A 615 1.109 -3.713 1.556 1.00 0.00 C ATOM 344 CG HIS A 615 2.459 -3.454 2.151 1.00 0.00 C ATOM 345 ND1 HIS A 615 3.383 -4.440 2.416 1.00 0.00 N ATOM 346 CD2 HIS A 615 3.036 -2.287 2.536 1.00 0.00 C ATOM 347 CE1 HIS A 615 4.468 -3.856 2.942 1.00 0.00 C ATOM 348 NE2 HIS A 615 4.309 -2.550 3.036 1.00 0.00 N ATOM 0 H HIS A 615 -1.262 -4.151 0.958 1.00 0.00 H new ATOM 0 HA HIS A 615 0.419 -5.034 3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 615 1.199 -4.486 0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 615 0.762 -2.809 1.055 1.00 0.00 H new ATOM 0 HD1 HIS A 615 3.263 -5.438 2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 615 2.580 -1.310 2.466 1.00 0.00 H new ATOM 0 HE1 HIS A 615 5.358 -4.386 3.249 1.00 0.00 H new ATOM 356 N ILE A 616 -1.002 -2.078 3.279 1.00 0.00 N ATOM 357 CA ILE A 616 -1.281 -0.962 4.175 1.00 0.00 C ATOM 358 C ILE A 616 -2.091 -1.413 5.387 1.00 0.00 C ATOM 359 O ILE A 616 -1.770 -1.064 6.523 1.00 0.00 O ATOM 360 CB ILE A 616 -2.042 0.166 3.449 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.301 0.574 2.175 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.221 1.366 4.369 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.218 1.026 1.060 1.00 0.00 C ATOM 0 H ILE A 616 -1.514 -2.051 2.397 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.317 -0.581 4.512 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.029 -0.205 3.172 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.605 1.379 2.411 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -0.705 -0.269 1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.760 2.152 3.841 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.788 1.067 5.251 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.244 1.739 4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.623 1.300 0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -2.897 0.215 0.796 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.795 1.889 1.391 1.00 0.00 H new ATOM 375 N LYS A 617 -3.143 -2.187 5.140 1.00 0.00 N ATOM 376 CA LYS A 617 -3.996 -2.678 6.216 1.00 0.00 C ATOM 377 C LYS A 617 -3.203 -3.539 7.193 1.00 0.00 C ATOM 378 O LYS A 617 -3.513 -3.588 8.384 1.00 0.00 O ATOM 379 CB LYS A 617 -5.170 -3.476 5.645 1.00 0.00 C ATOM 380 CG LYS A 617 -4.756 -4.772 4.966 1.00 0.00 C ATOM 381 CD LYS A 617 -5.372 -5.985 5.647 1.00 0.00 C ATOM 382 CE LYS A 617 -4.380 -6.667 6.576 1.00 0.00 C ATOM 383 NZ LYS A 617 -4.677 -6.387 8.008 1.00 0.00 N ATOM 0 H LYS A 617 -3.425 -2.487 4.207 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.385 -1.815 6.757 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.868 -3.705 6.450 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.705 -2.855 4.927 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -5.061 -4.748 3.920 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -3.670 -4.859 4.980 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -6.251 -5.678 6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -5.711 -6.694 4.892 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -4.403 -7.743 6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -3.371 -6.328 6.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -4.054 -6.962 8.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -4.515 -5.379 8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -5.669 -6.624 8.210 1.00 0.00 H new ATOM 397 N THR A 618 -2.177 -4.215 6.686 1.00 0.00 N ATOM 398 CA THR A 618 -1.341 -5.070 7.519 1.00 0.00 C ATOM 399 C THR A 618 -0.546 -4.237 8.518 1.00 0.00 C ATOM 400 O THR A 618 -0.256 -4.687 9.627 1.00 0.00 O ATOM 401 CB THR A 618 -0.391 -5.896 6.649 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.244 -5.310 5.369 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.852 -7.324 6.450 1.00 0.00 C ATOM 0 H THR A 618 -1.905 -4.187 5.703 1.00 0.00 H new ATOM 0 HA THR A 618 -1.991 -5.748 8.073 1.00 0.00 H new ATOM 0 HB THR A 618 0.556 -5.908 7.188 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.235 -4.459 5.452 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.134 -7.854 5.824 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.927 -7.820 7.418 1.00 0.00 H new ATOM 0 HG23 THR A 618 -1.828 -7.327 5.965 1.00 0.00 H new ATOM 411 N HIS A 619 -0.198 -3.018 8.118 1.00 0.00 N ATOM 412 CA HIS A 619 0.561 -2.118 8.979 1.00 0.00 C ATOM 413 C HIS A 619 -0.222 -1.797 10.248 1.00 0.00 C ATOM 414 O HIS A 619 0.301 -1.908 11.357 1.00 0.00 O ATOM 415 CB HIS A 619 0.896 -0.826 8.232 1.00 0.00 C ATOM 416 CG HIS A 619 1.898 -1.008 7.134 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.011 -1.814 7.234 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.939 -0.467 5.890 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.679 -1.737 6.075 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.070 -0.933 5.226 1.00 0.00 N ATOM 0 H HIS A 619 -0.430 -2.631 7.203 1.00 0.00 H new ATOM 0 HA HIS A 619 1.489 -2.617 9.260 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.020 -0.412 7.811 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.279 -0.094 8.943 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.279 -2.370 8.046 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.210 0.216 5.480 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.597 -2.265 5.864 1.00 0.00 H new