USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 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= -0.874 USER MOD Set 1.2: A 602 CYS SG : rot 170:sc= -0.499 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -1.36 K(o=-4.3,f=-7) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.52 K(o=-4.3,f=-8.5!) 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) 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 3.726 3.260 -1.921 1.00 0.00 N ATOM 78 CA CYS A 599 3.276 3.451 -0.548 1.00 0.00 C ATOM 79 C CYS A 599 4.010 4.620 0.109 1.00 0.00 C ATOM 80 O CYS A 599 5.239 4.674 0.097 1.00 0.00 O ATOM 81 CB CYS A 599 3.499 2.174 0.264 1.00 0.00 C ATOM 82 SG CYS A 599 2.055 1.644 1.212 1.00 0.00 S ATOM 0 HA CYS A 599 2.211 3.680 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.791 1.371 -0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.332 2.332 0.949 1.00 0.00 H new ATOM 0 HG CYS A 599 1.444 0.690 0.575 1.00 0.00 H new ATOM 87 N PRO A 600 3.265 5.576 0.696 1.00 0.00 N ATOM 88 CA PRO A 600 3.858 6.740 1.357 1.00 0.00 C ATOM 89 C PRO A 600 4.395 6.416 2.751 1.00 0.00 C ATOM 90 O PRO A 600 4.943 7.284 3.430 1.00 0.00 O ATOM 91 CB PRO A 600 2.686 7.713 1.451 1.00 0.00 C ATOM 92 CG PRO A 600 1.485 6.838 1.562 1.00 0.00 C ATOM 93 CD PRO A 600 1.790 5.598 0.763 1.00 0.00 C ATOM 0 HA PRO A 600 4.718 7.127 0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.782 8.368 2.317 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.630 8.354 0.571 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.280 6.589 2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.600 7.342 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.398 4.704 1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.345 5.643 -0.231 1.00 0.00 H new ATOM 101 N GLU A 601 4.234 5.164 3.174 1.00 0.00 N ATOM 102 CA GLU A 601 4.703 4.737 4.488 1.00 0.00 C ATOM 103 C GLU A 601 5.921 3.825 4.367 1.00 0.00 C ATOM 104 O GLU A 601 6.749 3.758 5.276 1.00 0.00 O ATOM 105 CB GLU A 601 3.584 4.014 5.240 1.00 0.00 C ATOM 106 CG GLU A 601 2.493 4.943 5.747 1.00 0.00 C ATOM 107 CD GLU A 601 2.923 5.736 6.966 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.131 6.029 7.087 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.052 6.063 7.798 1.00 0.00 O ATOM 0 H GLU A 601 3.784 4.430 2.627 1.00 0.00 H new ATOM 0 HA GLU A 601 4.995 5.626 5.047 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.138 3.268 4.582 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.014 3.477 6.085 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.209 5.632 4.952 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.607 4.357 5.993 1.00 0.00 H new ATOM 116 N CYS A 602 6.026 3.124 3.242 1.00 0.00 N ATOM 117 CA CYS A 602 7.144 2.219 3.008 1.00 0.00 C ATOM 118 C CYS A 602 7.714 2.418 1.608 1.00 0.00 C ATOM 119 O CYS A 602 7.152 3.157 0.799 1.00 0.00 O ATOM 120 CB CYS A 602 6.702 0.765 3.197 1.00 0.00 C ATOM 121 SG CYS A 602 5.476 0.198 1.997 1.00 0.00 S ATOM 0 H CYS A 602 5.350 3.166 2.479 1.00 0.00 H new ATOM 0 HA CYS A 602 7.925 2.446 3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.579 0.120 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.292 0.650 4.200 1.00 0.00 H new ATOM 0 HG CYS A 602 5.327 -1.089 2.104 1.00 0.00 H new ATOM 126 N PRO A 603 8.844 1.762 1.303 1.00 0.00 N ATOM 127 CA PRO A 603 9.491 1.868 0.007 1.00 0.00 C ATOM 128 C PRO A 603 8.984 0.828 -0.989 1.00 0.00 C ATOM 129 O PRO A 603 9.202 0.953 -2.194 1.00 0.00 O ATOM 130 CB PRO A 603 10.961 1.627 0.344 1.00 0.00 C ATOM 131 CG PRO A 603 10.962 0.784 1.585 1.00 0.00 C ATOM 132 CD PRO A 603 9.583 0.865 2.201 1.00 0.00 C ATOM 0 HA PRO A 603 9.297 2.825 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.472 1.119 -0.474 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.484 2.569 0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.213 -0.249 1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.716 1.140 2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.114 -0.117 2.259 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.622 1.260 3.216 1.00 0.00 H new ATOM 140 N LYS A 604 8.304 -0.196 -0.481 1.00 0.00 N ATOM 141 CA LYS A 604 7.766 -1.250 -1.330 1.00 0.00 C ATOM 142 C LYS A 604 6.732 -0.688 -2.300 1.00 0.00 C ATOM 143 O LYS A 604 5.997 0.242 -1.967 1.00 0.00 O ATOM 144 CB LYS A 604 7.136 -2.352 -0.476 1.00 0.00 C ATOM 145 CG LYS A 604 8.144 -3.123 0.362 1.00 0.00 C ATOM 146 CD LYS A 604 7.838 -3.014 1.848 1.00 0.00 C ATOM 147 CE LYS A 604 8.961 -3.595 2.692 1.00 0.00 C ATOM 148 NZ LYS A 604 8.444 -4.291 3.902 1.00 0.00 N ATOM 0 H LYS A 604 8.114 -0.317 0.514 1.00 0.00 H new ATOM 0 HA LYS A 604 8.588 -1.674 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.391 -1.908 0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.609 -3.049 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.138 -4.172 0.065 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.147 -2.742 0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.686 -1.968 2.113 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.908 -3.537 2.068 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.542 -4.295 2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.638 -2.796 2.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.241 -4.673 4.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.911 -3.618 4.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 7.818 -5.070 3.614 1.00 0.00 H new ATOM 162 N ARG A 605 6.681 -1.256 -3.500 1.00 0.00 N ATOM 163 CA ARG A 605 5.736 -0.807 -4.516 1.00 0.00 C ATOM 164 C ARG A 605 4.920 -1.978 -5.055 1.00 0.00 C ATOM 165 O ARG A 605 5.347 -3.130 -4.984 1.00 0.00 O ATOM 166 CB ARG A 605 6.478 -0.117 -5.661 1.00 0.00 C ATOM 167 CG ARG A 605 7.276 1.101 -5.222 1.00 0.00 C ATOM 168 CD ARG A 605 7.150 2.243 -6.219 1.00 0.00 C ATOM 169 NE ARG A 605 8.342 2.374 -7.054 1.00 0.00 N ATOM 170 CZ ARG A 605 8.371 3.046 -8.203 1.00 0.00 C ATOM 171 NH1 ARG A 605 7.278 3.648 -8.656 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.496 3.117 -8.900 1.00 0.00 N ATOM 0 H ARG A 605 7.282 -2.027 -3.793 1.00 0.00 H new ATOM 0 HA ARG A 605 5.053 -0.095 -4.053 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.153 -0.833 -6.130 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.757 0.186 -6.420 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.927 1.432 -4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.326 0.828 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 605 6.279 2.076 -6.853 1.00 0.00 H new ATOM 0 HD3 ARG A 605 6.979 3.176 -5.682 1.00 0.00 H new ATOM 0 HE ARG A 605 9.202 1.925 -6.738 1.00 0.00 H new ATOM 0 HH11 ARG A 605 6.410 3.597 -8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 605 7.306 4.161 -9.537 1.00 0.00 H new ATOM 0 HH21 ARG A 605 10.339 2.657 -8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 605 9.519 3.632 -9.780 1.00 0.00 H new ATOM 186 N PHE A 606 3.744 -1.673 -5.593 1.00 0.00 N ATOM 187 CA PHE A 606 2.866 -2.700 -6.144 1.00 0.00 C ATOM 188 C PHE A 606 2.270 -2.248 -7.472 1.00 0.00 C ATOM 189 O PHE A 606 2.104 -1.053 -7.715 1.00 0.00 O ATOM 190 CB PHE A 606 1.745 -3.028 -5.156 1.00 0.00 C ATOM 191 CG PHE A 606 2.213 -3.157 -3.734 1.00 0.00 C ATOM 192 CD1 PHE A 606 3.270 -3.993 -3.412 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.597 -2.440 -2.721 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.704 -4.112 -2.106 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.026 -2.556 -1.412 1.00 0.00 C ATOM 196 CZ PHE A 606 3.081 -3.393 -1.105 1.00 0.00 C ATOM 0 H PHE A 606 3.377 -0.724 -5.659 1.00 0.00 H new ATOM 0 HA PHE A 606 3.461 -3.596 -6.318 1.00 0.00 H new ATOM 0 HB2 PHE A 606 0.985 -2.248 -5.210 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.267 -3.960 -5.458 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.760 -4.558 -4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.773 -1.783 -2.957 1.00 0.00 H new ATOM 0 HE1 PHE A 606 4.529 -4.766 -1.868 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.537 -1.993 -0.631 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.418 -3.485 -0.083 1.00 0.00 H new ATOM 206 N MET A 607 1.946 -3.212 -8.328 1.00 0.00 N ATOM 207 CA MET A 607 1.364 -2.911 -9.631 1.00 0.00 C ATOM 208 C MET A 607 -0.156 -3.051 -9.593 1.00 0.00 C ATOM 209 O MET A 607 -0.794 -3.275 -10.622 1.00 0.00 O ATOM 210 CB MET A 607 1.949 -3.837 -10.699 1.00 0.00 C ATOM 211 CG MET A 607 2.328 -3.119 -11.984 1.00 0.00 C ATOM 212 SD MET A 607 0.893 -2.665 -12.975 1.00 0.00 S ATOM 213 CE MET A 607 1.434 -1.100 -13.659 1.00 0.00 C ATOM 0 H MET A 607 2.076 -4.207 -8.143 1.00 0.00 H new ATOM 0 HA MET A 607 1.609 -1.879 -9.883 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.832 -4.332 -10.295 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.223 -4.617 -10.929 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.895 -2.221 -11.740 1.00 0.00 H new ATOM 0 HG3 MET A 607 2.984 -3.760 -12.574 1.00 0.00 H new ATOM 0 HE1 MET A 607 0.651 -0.692 -14.298 1.00 0.00 H new ATOM 0 HE2 MET A 607 1.642 -0.401 -12.849 1.00 0.00 H new ATOM 0 HE3 MET A 607 2.339 -1.253 -14.247 1.00 0.00 H new ATOM 223 N ARG A 608 -0.730 -2.917 -8.400 1.00 0.00 N ATOM 224 CA ARG A 608 -2.174 -3.028 -8.229 1.00 0.00 C ATOM 225 C ARG A 608 -2.658 -2.115 -7.107 1.00 0.00 C ATOM 226 O ARG A 608 -2.153 -2.173 -5.985 1.00 0.00 O ATOM 227 CB ARG A 608 -2.564 -4.476 -7.926 1.00 0.00 C ATOM 228 CG ARG A 608 -2.395 -5.414 -9.110 1.00 0.00 C ATOM 229 CD ARG A 608 -3.562 -5.306 -10.077 1.00 0.00 C ATOM 230 NE ARG A 608 -4.588 -6.312 -9.812 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.393 -7.622 -9.943 1.00 0.00 C ATOM 232 NH1 ARG A 608 -3.215 -8.089 -10.338 1.00 0.00 N ATOM 233 NH2 ARG A 608 -5.380 -8.468 -9.680 1.00 0.00 N ATOM 0 H ARG A 608 -0.217 -2.731 -7.538 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.650 -2.718 -9.159 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.959 -4.840 -7.096 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.603 -4.502 -7.598 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -1.467 -5.180 -9.631 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.311 -6.440 -8.753 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -4.002 -4.311 -10.004 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.198 -5.420 -11.098 1.00 0.00 H new ATOM 0 HE ARG A 608 -5.508 -5.991 -9.509 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -2.453 -7.443 -10.543 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -3.072 -9.094 -10.436 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -6.288 -8.114 -9.378 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.231 -9.472 -9.780 1.00 0.00 H new ATOM 247 N SER A 609 -3.638 -1.273 -7.416 1.00 0.00 N ATOM 248 CA SER A 609 -4.189 -0.348 -6.433 1.00 0.00 C ATOM 249 C SER A 609 -5.095 -1.076 -5.444 1.00 0.00 C ATOM 250 O SER A 609 -5.260 -0.641 -4.304 1.00 0.00 O ATOM 251 CB SER A 609 -4.971 0.765 -7.133 1.00 0.00 C ATOM 252 OG SER A 609 -4.806 2.003 -6.464 1.00 0.00 O ATOM 0 H SER A 609 -4.067 -1.212 -8.339 1.00 0.00 H new ATOM 0 HA SER A 609 -3.358 0.091 -5.880 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.632 0.858 -8.165 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.029 0.505 -7.167 1.00 0.00 H new ATOM 0 HG SER A 609 -5.314 2.698 -6.932 1.00 0.00 H new ATOM 258 N ASP A 610 -5.682 -2.183 -5.887 1.00 0.00 N ATOM 259 CA ASP A 610 -6.573 -2.968 -5.040 1.00 0.00 C ATOM 260 C ASP A 610 -5.849 -3.462 -3.791 1.00 0.00 C ATOM 261 O ASP A 610 -6.362 -3.342 -2.678 1.00 0.00 O ATOM 262 CB ASP A 610 -7.134 -4.158 -5.820 1.00 0.00 C ATOM 263 CG ASP A 610 -8.211 -3.747 -6.806 1.00 0.00 C ATOM 264 OD1 ASP A 610 -7.875 -3.084 -7.810 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.390 -4.087 -6.573 1.00 0.00 O ATOM 0 H ASP A 610 -5.557 -2.557 -6.828 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.395 -2.323 -4.729 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.324 -4.652 -6.356 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.544 -4.887 -5.121 1.00 0.00 H new ATOM 270 N HIS A 611 -4.658 -4.019 -3.981 1.00 0.00 N ATOM 271 CA HIS A 611 -3.869 -4.533 -2.869 1.00 0.00 C ATOM 272 C HIS A 611 -3.390 -3.400 -1.969 1.00 0.00 C ATOM 273 O HIS A 611 -3.232 -3.578 -0.761 1.00 0.00 O ATOM 274 CB HIS A 611 -2.671 -5.329 -3.390 1.00 0.00 C ATOM 275 CG HIS A 611 -2.293 -6.484 -2.515 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.723 -7.776 -2.721 1.00 0.00 N ATOM 277 CD2 HIS A 611 -1.506 -6.523 -1.410 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.196 -8.543 -1.757 1.00 0.00 C ATOM 279 NE2 HIS A 611 -1.449 -7.830 -0.935 1.00 0.00 N ATOM 0 H HIS A 611 -4.218 -4.126 -4.895 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.506 -5.193 -2.281 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.899 -5.700 -4.389 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.815 -4.661 -3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -1.004 -5.675 -0.969 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.361 -9.606 -1.665 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -0.936 -8.167 -0.120 1.00 0.00 H new ATOM 287 N LEU A 612 -3.162 -2.235 -2.564 1.00 0.00 N ATOM 288 CA LEU A 612 -2.702 -1.071 -1.814 1.00 0.00 C ATOM 289 C LEU A 612 -3.693 -0.700 -0.713 1.00 0.00 C ATOM 290 O LEU A 612 -3.339 -0.017 0.247 1.00 0.00 O ATOM 291 CB LEU A 612 -2.499 0.118 -2.755 1.00 0.00 C ATOM 292 CG LEU A 612 -1.085 0.263 -3.319 1.00 0.00 C ATOM 293 CD1 LEU A 612 -1.058 1.307 -4.425 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.106 0.628 -2.214 1.00 0.00 C ATOM 0 H LEU A 612 -3.288 -2.071 -3.563 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.751 -1.325 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -3.198 0.027 -3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.756 1.033 -2.221 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.782 -0.694 -3.743 1.00 0.00 H new ATOM 0 HD11 LEU A 612 -0.044 1.398 -4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -1.730 1.004 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.380 2.269 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.895 0.727 -2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.405 1.573 -1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.106 -0.154 -1.455 1.00 0.00 H new ATOM 306 N SER A 613 -4.936 -1.152 -0.856 1.00 0.00 N ATOM 307 CA SER A 613 -5.970 -0.861 0.130 1.00 0.00 C ATOM 308 C SER A 613 -5.754 -1.675 1.401 1.00 0.00 C ATOM 309 O SER A 613 -5.868 -1.154 2.511 1.00 0.00 O ATOM 310 CB SER A 613 -7.355 -1.157 -0.450 1.00 0.00 C ATOM 311 OG SER A 613 -7.905 -0.007 -1.070 1.00 0.00 O ATOM 0 H SER A 613 -5.250 -1.720 -1.643 1.00 0.00 H new ATOM 0 HA SER A 613 -5.908 0.197 0.383 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.283 -1.966 -1.177 1.00 0.00 H new ATOM 0 HB3 SER A 613 -8.019 -1.499 0.343 1.00 0.00 H new ATOM 0 HG SER A 613 -8.789 -0.223 -1.434 1.00 0.00 H new ATOM 317 N LYS A 614 -5.444 -2.956 1.232 1.00 0.00 N ATOM 318 CA LYS A 614 -5.214 -3.844 2.365 1.00 0.00 C ATOM 319 C LYS A 614 -3.848 -3.584 2.996 1.00 0.00 C ATOM 320 O LYS A 614 -3.673 -3.737 4.205 1.00 0.00 O ATOM 321 CB LYS A 614 -5.320 -5.306 1.923 1.00 0.00 C ATOM 322 CG LYS A 614 -6.521 -6.031 2.507 1.00 0.00 C ATOM 323 CD LYS A 614 -6.562 -7.486 2.068 1.00 0.00 C ATOM 324 CE LYS A 614 -7.560 -7.701 0.942 1.00 0.00 C ATOM 325 NZ LYS A 614 -8.062 -9.103 0.905 1.00 0.00 N ATOM 0 H LYS A 614 -5.346 -3.403 0.320 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.980 -3.643 3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.376 -5.345 0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.411 -5.832 2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.485 -5.979 3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -7.437 -5.530 2.194 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.570 -7.796 1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -6.829 -8.116 2.917 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -8.400 -7.018 1.066 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -7.090 -7.458 -0.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -8.740 -9.208 0.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.264 -9.754 0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -8.533 -9.327 1.805 1.00 0.00 H new ATOM 339 N HIS A 615 -2.883 -3.195 2.169 1.00 0.00 N ATOM 340 CA HIS A 615 -1.533 -2.918 2.647 1.00 0.00 C ATOM 341 C HIS A 615 -1.487 -1.613 3.435 1.00 0.00 C ATOM 342 O HIS A 615 -1.003 -1.577 4.567 1.00 0.00 O ATOM 343 CB HIS A 615 -0.557 -2.853 1.470 1.00 0.00 C ATOM 344 CG HIS A 615 0.859 -2.592 1.878 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.842 -3.556 1.901 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.454 -1.441 2.281 1.00 0.00 C ATOM 347 CE1 HIS A 615 2.979 -2.975 2.309 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.797 -1.691 2.552 1.00 0.00 N ATOM 0 H HIS A 615 -3.010 -3.065 1.165 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.238 -3.730 3.312 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.600 -3.794 0.921 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.879 -2.069 0.785 1.00 0.00 H new ATOM 0 HD2 HIS A 615 0.964 -0.483 2.376 1.00 0.00 H new ATOM 0 HE1 HIS A 615 3.921 -3.491 2.424 1.00 0.00 H new ATOM 0 HE2 HIS A 615 3.495 -1.020 2.872 1.00 0.00 H new ATOM 356 N ILE A 616 -1.992 -0.541 2.832 1.00 0.00 N ATOM 357 CA ILE A 616 -2.006 0.764 3.482 1.00 0.00 C ATOM 358 C ILE A 616 -2.918 0.759 4.706 1.00 0.00 C ATOM 359 O ILE A 616 -2.686 1.491 5.667 1.00 0.00 O ATOM 360 CB ILE A 616 -2.465 1.872 2.513 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.613 1.853 1.242 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.388 3.235 3.185 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.284 2.510 0.056 1.00 0.00 C ATOM 0 H ILE A 616 -2.396 -0.551 1.896 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.983 0.972 3.797 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.503 1.683 2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.668 2.358 1.440 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.375 0.820 0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.716 4.004 2.486 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.033 3.244 4.064 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.360 3.434 3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.623 2.460 -0.810 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.216 1.991 -0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.497 3.553 0.290 1.00 0.00 H new ATOM 375 N LYS A 617 -3.955 -0.072 4.663 1.00 0.00 N ATOM 376 CA LYS A 617 -4.901 -0.172 5.770 1.00 0.00 C ATOM 377 C LYS A 617 -4.184 -0.533 7.068 1.00 0.00 C ATOM 378 O LYS A 617 -4.414 0.086 8.107 1.00 0.00 O ATOM 379 CB LYS A 617 -5.974 -1.218 5.458 1.00 0.00 C ATOM 380 CG LYS A 617 -7.263 -0.622 4.913 1.00 0.00 C ATOM 381 CD LYS A 617 -8.359 -0.604 5.966 1.00 0.00 C ATOM 382 CE LYS A 617 -9.570 0.184 5.496 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.477 1.622 5.869 1.00 0.00 N ATOM 0 H LYS A 617 -4.162 -0.685 3.875 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.377 0.800 5.898 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.577 -1.929 4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.198 -1.779 6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.076 0.394 4.564 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.596 -1.199 4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.657 -1.626 6.200 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.973 -0.166 6.887 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.663 0.095 4.414 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -10.473 -0.246 5.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.322 2.124 5.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.414 1.709 6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -8.629 2.039 5.434 1.00 0.00 H new ATOM 397 N THR A 618 -3.315 -1.535 7.000 1.00 0.00 N ATOM 398 CA THR A 618 -2.564 -1.977 8.169 1.00 0.00 C ATOM 399 C THR A 618 -1.516 -0.941 8.567 1.00 0.00 C ATOM 400 O THR A 618 -1.144 -0.838 9.736 1.00 0.00 O ATOM 401 CB THR A 618 -1.889 -3.321 7.891 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.153 -3.756 9.020 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.940 -3.282 6.712 1.00 0.00 C ATOM 0 H THR A 618 -3.113 -2.057 6.147 1.00 0.00 H new ATOM 0 HA THR A 618 -3.265 -2.095 8.996 1.00 0.00 H new ATOM 0 HB THR A 618 -2.702 -4.010 7.660 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.730 -4.618 8.823 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.496 -4.267 6.570 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.488 -2.998 5.813 1.00 0.00 H new ATOM 0 HG23 THR A 618 -0.153 -2.553 6.903 1.00 0.00 H new ATOM 411 N HIS A 619 -1.043 -0.176 7.588 1.00 0.00 N ATOM 412 CA HIS A 619 -0.038 0.851 7.837 1.00 0.00 C ATOM 413 C HIS A 619 -0.534 1.860 8.869 1.00 0.00 C ATOM 414 O HIS A 619 0.255 2.428 9.625 1.00 0.00 O ATOM 415 CB HIS A 619 0.322 1.569 6.534 1.00 0.00 C ATOM 416 CG HIS A 619 1.630 1.133 5.951 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.702 0.705 6.703 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.030 1.061 4.655 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.698 0.395 5.861 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.340 0.593 4.607 1.00 0.00 N ATOM 0 H HIS A 619 -1.340 -0.248 6.615 1.00 0.00 H new ATOM 0 HA HIS A 619 0.853 0.364 8.233 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.468 1.395 5.803 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.356 2.643 6.718 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.428 1.325 3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.667 0.031 6.169 1.00 0.00 H new ATOM 0 HE2 HIS A 619 3.907 0.436 3.774 1.00 0.00 H new