USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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 174:sc= -0.422 USER MOD Set 1.2: A 602 CYS SG : rot -62:sc= -2.2 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -0.432 K(o=-6.1,f=-7.1) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -3 K(o=-6.1,f=-8.9) 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= -1.26 X(o=-1.3,f=-0.8) USER MOD Single : A 613 SER OG : rot -108:sc= 1.19 USER MOD Single : A 614 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 617 LYS NZ :NH3+ -102:sc= 0.291 (180deg=-0.499) USER MOD Single : A 618 THR OG1 : rot 51:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.301 2.523 -1.690 1.00 0.00 N ATOM 78 CA CYS A 599 2.888 2.805 -0.320 1.00 0.00 C ATOM 79 C CYS A 599 3.607 4.040 0.223 1.00 0.00 C ATOM 80 O CYS A 599 4.830 4.142 0.134 1.00 0.00 O ATOM 81 CB CYS A 599 3.177 1.602 0.576 1.00 0.00 C ATOM 82 SG CYS A 599 2.664 1.829 2.294 1.00 0.00 S ATOM 0 HA CYS A 599 1.816 3.002 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.670 0.727 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.246 1.391 0.551 1.00 0.00 H new ATOM 0 HG CYS A 599 2.828 0.717 2.946 1.00 0.00 H new ATOM 87 N PRO A 600 2.856 5.000 0.794 1.00 0.00 N ATOM 88 CA PRO A 600 3.432 6.226 1.347 1.00 0.00 C ATOM 89 C PRO A 600 3.988 6.027 2.755 1.00 0.00 C ATOM 90 O PRO A 600 4.871 6.764 3.194 1.00 0.00 O ATOM 91 CB PRO A 600 2.238 7.175 1.374 1.00 0.00 C ATOM 92 CG PRO A 600 1.062 6.288 1.602 1.00 0.00 C ATOM 93 CD PRO A 600 1.387 4.970 0.943 1.00 0.00 C ATOM 0 HA PRO A 600 4.278 6.587 0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.337 7.915 2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.146 7.724 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 600 0.878 6.154 2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.159 6.723 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.065 4.127 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 600 0.889 4.872 -0.022 1.00 0.00 H new ATOM 101 N GLU A 601 3.462 5.030 3.460 1.00 0.00 N ATOM 102 CA GLU A 601 3.902 4.737 4.820 1.00 0.00 C ATOM 103 C GLU A 601 5.251 4.024 4.824 1.00 0.00 C ATOM 104 O GLU A 601 6.007 4.114 5.792 1.00 0.00 O ATOM 105 CB GLU A 601 2.859 3.880 5.540 1.00 0.00 C ATOM 106 CG GLU A 601 1.604 4.646 5.926 1.00 0.00 C ATOM 107 CD GLU A 601 1.440 4.780 7.428 1.00 0.00 C ATOM 108 OE1 GLU A 601 2.454 4.667 8.148 1.00 0.00 O ATOM 109 OE2 GLU A 601 0.298 4.999 7.883 1.00 0.00 O ATOM 0 H GLU A 601 2.730 4.411 3.112 1.00 0.00 H new ATOM 0 HA GLU A 601 4.016 5.685 5.346 1.00 0.00 H new ATOM 0 HB2 GLU A 601 2.581 3.044 4.898 1.00 0.00 H new ATOM 0 HB3 GLU A 601 3.307 3.456 6.439 1.00 0.00 H new ATOM 0 HG2 GLU A 601 1.637 5.639 5.478 1.00 0.00 H new ATOM 0 HG3 GLU A 601 0.732 4.139 5.513 1.00 0.00 H new ATOM 116 N CYS A 602 5.550 3.316 3.739 1.00 0.00 N ATOM 117 CA CYS A 602 6.809 2.591 3.624 1.00 0.00 C ATOM 118 C CYS A 602 7.444 2.834 2.256 1.00 0.00 C ATOM 119 O CYS A 602 6.867 3.517 1.411 1.00 0.00 O ATOM 120 CB CYS A 602 6.580 1.094 3.856 1.00 0.00 C ATOM 121 SG CYS A 602 5.615 0.281 2.562 1.00 0.00 S ATOM 0 H CYS A 602 4.938 3.229 2.928 1.00 0.00 H new ATOM 0 HA CYS A 602 7.495 2.959 4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.547 0.599 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.072 0.960 4.811 1.00 0.00 H new ATOM 0 HG CYS A 602 4.424 0.801 2.517 1.00 0.00 H new ATOM 126 N PRO A 603 8.649 2.289 2.023 1.00 0.00 N ATOM 127 CA PRO A 603 9.360 2.460 0.767 1.00 0.00 C ATOM 128 C PRO A 603 9.046 1.371 -0.259 1.00 0.00 C ATOM 129 O PRO A 603 9.521 1.426 -1.393 1.00 0.00 O ATOM 130 CB PRO A 603 10.822 2.386 1.202 1.00 0.00 C ATOM 131 CG PRO A 603 10.834 1.527 2.432 1.00 0.00 C ATOM 132 CD PRO A 603 9.421 1.474 2.970 1.00 0.00 C ATOM 0 HA PRO A 603 9.083 3.386 0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.443 1.955 0.417 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.219 3.379 1.413 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.191 0.525 2.195 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.513 1.938 3.179 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.048 0.451 3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.364 1.876 3.982 1.00 0.00 H new ATOM 140 N LYS A 604 8.245 0.385 0.137 1.00 0.00 N ATOM 141 CA LYS A 604 7.879 -0.702 -0.765 1.00 0.00 C ATOM 142 C LYS A 604 7.134 -0.167 -1.984 1.00 0.00 C ATOM 143 O LYS A 604 6.796 1.015 -2.045 1.00 0.00 O ATOM 144 CB LYS A 604 7.017 -1.736 -0.039 1.00 0.00 C ATOM 145 CG LYS A 604 7.790 -2.577 0.964 1.00 0.00 C ATOM 146 CD LYS A 604 6.966 -2.860 2.210 1.00 0.00 C ATOM 147 CE LYS A 604 7.505 -4.057 2.975 1.00 0.00 C ATOM 148 NZ LYS A 604 6.739 -5.298 2.676 1.00 0.00 N ATOM 0 H LYS A 604 7.840 0.317 1.070 1.00 0.00 H new ATOM 0 HA LYS A 604 8.797 -1.183 -1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.207 -1.222 0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.558 -2.395 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.084 -3.518 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.707 -2.059 1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.969 -1.982 2.856 1.00 0.00 H new ATOM 0 HD3 LYS A 604 5.929 -3.044 1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.554 -4.208 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 604 7.463 -3.853 4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 7.138 -6.091 3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 5.743 -5.164 2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 6.800 -5.507 1.659 1.00 0.00 H new ATOM 162 N ARG A 605 6.883 -1.042 -2.951 1.00 0.00 N ATOM 163 CA ARG A 605 6.178 -0.653 -4.168 1.00 0.00 C ATOM 164 C ARG A 605 5.240 -1.762 -4.634 1.00 0.00 C ATOM 165 O ARG A 605 5.488 -2.942 -4.390 1.00 0.00 O ATOM 166 CB ARG A 605 7.178 -0.315 -5.275 1.00 0.00 C ATOM 167 CG ARG A 605 8.239 0.689 -4.851 1.00 0.00 C ATOM 168 CD ARG A 605 8.731 1.515 -6.030 1.00 0.00 C ATOM 169 NE ARG A 605 10.173 1.385 -6.227 1.00 0.00 N ATOM 170 CZ ARG A 605 10.754 0.312 -6.758 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.022 -0.725 -7.146 1.00 0.00 N ATOM 172 NH2 ARG A 605 12.072 0.275 -6.902 1.00 0.00 N ATOM 0 H ARG A 605 7.156 -2.024 -2.917 1.00 0.00 H new ATOM 0 HA ARG A 605 5.581 0.231 -3.945 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.668 -1.232 -5.603 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.636 0.082 -6.134 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.830 1.351 -4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 605 9.079 0.162 -4.399 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.212 1.200 -6.935 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.481 2.563 -5.868 1.00 0.00 H new ATOM 0 HE ARG A 605 10.769 2.162 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.008 -0.702 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.473 -1.544 -7.552 1.00 0.00 H new ATOM 0 HH21 ARG A 605 12.640 1.069 -6.606 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.518 -0.547 -7.309 1.00 0.00 H new ATOM 186 N PHE A 606 4.162 -1.372 -5.308 1.00 0.00 N ATOM 187 CA PHE A 606 3.185 -2.331 -5.811 1.00 0.00 C ATOM 188 C PHE A 606 2.844 -2.043 -7.269 1.00 0.00 C ATOM 189 O PHE A 606 2.859 -0.892 -7.704 1.00 0.00 O ATOM 190 CB PHE A 606 1.914 -2.291 -4.960 1.00 0.00 C ATOM 191 CG PHE A 606 2.153 -2.599 -3.509 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.930 -1.758 -2.729 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.600 -3.728 -2.927 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.152 -2.038 -1.394 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.819 -4.013 -1.592 1.00 0.00 C ATOM 196 CZ PHE A 606 2.596 -3.167 -0.825 1.00 0.00 C ATOM 0 H PHE A 606 3.943 -0.398 -5.518 1.00 0.00 H new ATOM 0 HA PHE A 606 3.624 -3.327 -5.748 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.462 -1.303 -5.044 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.195 -3.006 -5.361 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.367 -0.874 -3.169 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.991 -4.392 -3.522 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.760 -1.375 -0.796 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.383 -4.896 -1.149 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.769 -3.388 0.218 1.00 0.00 H new ATOM 206 N MET A 607 2.537 -3.096 -8.019 1.00 0.00 N ATOM 207 CA MET A 607 2.192 -2.954 -9.428 1.00 0.00 C ATOM 208 C MET A 607 0.679 -2.959 -9.621 1.00 0.00 C ATOM 209 O MET A 607 0.176 -3.413 -10.649 1.00 0.00 O ATOM 210 CB MET A 607 2.826 -4.080 -10.247 1.00 0.00 C ATOM 211 CG MET A 607 4.223 -3.755 -10.748 1.00 0.00 C ATOM 212 SD MET A 607 5.110 -5.214 -11.328 1.00 0.00 S ATOM 213 CE MET A 607 6.225 -4.481 -12.522 1.00 0.00 C ATOM 0 H MET A 607 2.520 -4.056 -7.675 1.00 0.00 H new ATOM 0 HA MET A 607 2.582 -1.998 -9.776 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.869 -4.982 -9.637 1.00 0.00 H new ATOM 0 HB3 MET A 607 2.185 -4.302 -11.100 1.00 0.00 H new ATOM 0 HG2 MET A 607 4.154 -3.030 -11.559 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.792 -3.284 -9.946 1.00 0.00 H new ATOM 0 HE1 MET A 607 6.843 -5.260 -12.969 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.648 -3.984 -13.302 1.00 0.00 H new ATOM 0 HE3 MET A 607 6.864 -3.752 -12.023 1.00 0.00 H new ATOM 223 N ARG A 608 -0.042 -2.450 -8.627 1.00 0.00 N ATOM 224 CA ARG A 608 -1.498 -2.396 -8.690 1.00 0.00 C ATOM 225 C ARG A 608 -2.070 -1.689 -7.465 1.00 0.00 C ATOM 226 O ARG A 608 -1.769 -2.053 -6.329 1.00 0.00 O ATOM 227 CB ARG A 608 -2.077 -3.808 -8.794 1.00 0.00 C ATOM 228 CG ARG A 608 -3.594 -3.838 -8.892 1.00 0.00 C ATOM 229 CD ARG A 608 -4.083 -5.100 -9.582 1.00 0.00 C ATOM 230 NE ARG A 608 -5.206 -4.834 -10.478 1.00 0.00 N ATOM 231 CZ ARG A 608 -6.035 -5.773 -10.927 1.00 0.00 C ATOM 232 NH1 ARG A 608 -5.872 -7.040 -10.566 1.00 0.00 N ATOM 233 NH2 ARG A 608 -7.030 -5.445 -11.739 1.00 0.00 N ATOM 0 H ARG A 608 0.358 -2.069 -7.769 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.778 -1.829 -9.578 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.655 -4.301 -9.670 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -1.766 -4.384 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.025 -3.778 -7.893 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.941 -2.963 -9.442 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.264 -5.544 -10.149 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -4.384 -5.831 -8.831 1.00 0.00 H new ATOM 0 HE ARG A 608 -5.364 -3.872 -10.777 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.108 -7.298 -9.941 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -6.511 -7.755 -10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -7.160 -4.473 -12.020 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -7.666 -6.165 -12.083 1.00 0.00 H new ATOM 247 N SER A 609 -2.896 -0.677 -7.706 1.00 0.00 N ATOM 248 CA SER A 609 -3.512 0.081 -6.624 1.00 0.00 C ATOM 249 C SER A 609 -4.588 -0.744 -5.922 1.00 0.00 C ATOM 250 O SER A 609 -4.883 -0.524 -4.747 1.00 0.00 O ATOM 251 CB SER A 609 -4.117 1.380 -7.164 1.00 0.00 C ATOM 252 OG SER A 609 -3.571 2.509 -6.505 1.00 0.00 O ATOM 0 H SER A 609 -3.154 -0.363 -8.641 1.00 0.00 H new ATOM 0 HA SER A 609 -2.737 0.324 -5.897 1.00 0.00 H new ATOM 0 HB2 SER A 609 -3.930 1.454 -8.235 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.199 1.364 -7.030 1.00 0.00 H new ATOM 0 HG SER A 609 -3.972 3.326 -6.869 1.00 0.00 H new ATOM 258 N ASP A 610 -5.172 -1.693 -6.648 1.00 0.00 N ATOM 259 CA ASP A 610 -6.216 -2.548 -6.093 1.00 0.00 C ATOM 260 C ASP A 610 -5.720 -3.279 -4.848 1.00 0.00 C ATOM 261 O ASP A 610 -6.398 -3.306 -3.821 1.00 0.00 O ATOM 262 CB ASP A 610 -6.687 -3.558 -7.142 1.00 0.00 C ATOM 263 CG ASP A 610 -8.066 -3.232 -7.680 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.276 -2.080 -8.117 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.937 -4.127 -7.665 1.00 0.00 O ATOM 0 H ASP A 610 -4.940 -1.889 -7.622 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.055 -1.915 -5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.974 -3.580 -7.966 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.698 -4.556 -6.703 1.00 0.00 H new ATOM 270 N HIS A 611 -4.533 -3.870 -4.946 1.00 0.00 N ATOM 271 CA HIS A 611 -3.951 -4.598 -3.829 1.00 0.00 C ATOM 272 C HIS A 611 -3.271 -3.644 -2.857 1.00 0.00 C ATOM 273 O HIS A 611 -3.269 -3.870 -1.647 1.00 0.00 O ATOM 274 CB HIS A 611 -2.948 -5.637 -4.334 1.00 0.00 C ATOM 275 CG HIS A 611 -3.541 -6.629 -5.285 1.00 0.00 C ATOM 276 ND1 HIS A 611 -4.287 -7.718 -4.892 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.488 -6.681 -6.640 1.00 0.00 C ATOM 278 CE1 HIS A 611 -4.655 -8.384 -5.996 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.196 -7.795 -7.083 1.00 0.00 N ATOM 0 H HIS A 611 -3.957 -3.858 -5.788 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.756 -5.111 -3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.122 -5.123 -4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.529 -6.170 -3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.978 -5.971 -7.274 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -5.250 -9.285 -5.995 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.332 -8.094 -8.049 1.00 0.00 H new ATOM 287 N LEU A 612 -2.699 -2.574 -3.394 1.00 0.00 N ATOM 288 CA LEU A 612 -2.019 -1.579 -2.575 1.00 0.00 C ATOM 289 C LEU A 612 -2.975 -0.971 -1.552 1.00 0.00 C ATOM 290 O LEU A 612 -2.544 -0.408 -0.547 1.00 0.00 O ATOM 291 CB LEU A 612 -1.434 -0.478 -3.462 1.00 0.00 C ATOM 292 CG LEU A 612 -0.095 0.091 -2.993 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.351 1.224 -3.903 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.194 0.569 -1.552 1.00 0.00 C ATOM 0 H LEU A 612 -2.692 -2.373 -4.394 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.210 -2.074 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.310 -0.873 -4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.155 0.337 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 612 0.652 -0.702 -3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.306 1.617 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 612 0.463 0.851 -4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.395 2.018 -3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.768 0.971 -1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.954 1.347 -1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.467 -0.268 -0.909 1.00 0.00 H new ATOM 306 N SER A 613 -4.275 -1.087 -1.813 1.00 0.00 N ATOM 307 CA SER A 613 -5.286 -0.545 -0.911 1.00 0.00 C ATOM 308 C SER A 613 -5.344 -1.344 0.386 1.00 0.00 C ATOM 309 O SER A 613 -5.429 -0.774 1.474 1.00 0.00 O ATOM 310 CB SER A 613 -6.658 -0.550 -1.588 1.00 0.00 C ATOM 311 OG SER A 613 -7.141 -1.873 -1.753 1.00 0.00 O ATOM 0 H SER A 613 -4.652 -1.550 -2.640 1.00 0.00 H new ATOM 0 HA SER A 613 -5.010 0.482 -0.671 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.364 0.026 -0.990 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.589 -0.061 -2.560 1.00 0.00 H new ATOM 0 HG SER A 613 -7.101 -2.120 -2.700 1.00 0.00 H new ATOM 317 N LYS A 614 -5.297 -2.666 0.264 1.00 0.00 N ATOM 318 CA LYS A 614 -5.344 -3.542 1.428 1.00 0.00 C ATOM 319 C LYS A 614 -4.104 -3.356 2.297 1.00 0.00 C ATOM 320 O LYS A 614 -4.161 -3.502 3.518 1.00 0.00 O ATOM 321 CB LYS A 614 -5.459 -5.004 0.989 1.00 0.00 C ATOM 322 CG LYS A 614 -6.892 -5.505 0.915 1.00 0.00 C ATOM 323 CD LYS A 614 -6.956 -6.939 0.416 1.00 0.00 C ATOM 324 CE LYS A 614 -6.932 -7.002 -1.103 1.00 0.00 C ATOM 325 NZ LYS A 614 -6.850 -8.404 -1.600 1.00 0.00 N ATOM 0 H LYS A 614 -5.226 -3.154 -0.629 1.00 0.00 H new ATOM 0 HA LYS A 614 -6.222 -3.277 2.016 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.992 -5.119 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.900 -5.629 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -7.352 -5.441 1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -7.470 -4.862 0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -6.114 -7.503 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.864 -7.414 0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.830 -6.528 -1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.080 -6.434 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -6.836 -8.403 -2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -5.981 -8.849 -1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.676 -8.940 -1.265 1.00 0.00 H new ATOM 339 N HIS A 615 -2.984 -3.036 1.657 1.00 0.00 N ATOM 340 CA HIS A 615 -1.727 -2.833 2.368 1.00 0.00 C ATOM 341 C HIS A 615 -1.817 -1.640 3.316 1.00 0.00 C ATOM 342 O HIS A 615 -1.341 -1.700 4.449 1.00 0.00 O ATOM 343 CB HIS A 615 -0.586 -2.623 1.372 1.00 0.00 C ATOM 344 CG HIS A 615 0.768 -2.606 2.010 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.544 -3.728 2.196 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.484 -1.568 2.510 1.00 0.00 C ATOM 347 CE1 HIS A 615 2.682 -3.346 2.791 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.696 -2.044 3.003 1.00 0.00 N ATOM 0 H HIS A 615 -2.921 -2.912 0.647 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.527 -3.726 2.961 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.617 -3.415 0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.743 -1.682 0.845 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.165 -0.536 2.524 1.00 0.00 H new ATOM 0 HE1 HIS A 615 3.484 -4.017 3.062 1.00 0.00 H new ATOM 0 HE2 HIS A 615 3.440 -1.499 3.438 1.00 0.00 H new ATOM 356 N ILE A 616 -2.427 -0.557 2.847 1.00 0.00 N ATOM 357 CA ILE A 616 -2.575 0.647 3.658 1.00 0.00 C ATOM 358 C ILE A 616 -3.456 0.385 4.875 1.00 0.00 C ATOM 359 O ILE A 616 -3.289 1.013 5.920 1.00 0.00 O ATOM 360 CB ILE A 616 -3.173 1.810 2.841 1.00 0.00 C ATOM 361 CG1 ILE A 616 -2.353 2.044 1.572 1.00 0.00 C ATOM 362 CG2 ILE A 616 -3.228 3.078 3.681 1.00 0.00 C ATOM 363 CD1 ILE A 616 -0.927 2.472 1.843 1.00 0.00 C ATOM 0 H ILE A 616 -2.827 -0.488 1.911 1.00 0.00 H new ATOM 0 HA ILE A 616 -1.576 0.928 3.991 1.00 0.00 H new ATOM 0 HB ILE A 616 -4.190 1.544 2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -2.343 1.128 0.982 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -2.844 2.807 0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -3.653 3.889 3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.850 2.906 4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -2.221 3.349 3.997 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -0.405 2.620 0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -0.928 3.405 2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -0.419 1.700 2.421 1.00 0.00 H new ATOM 375 N LYS A 617 -4.394 -0.546 4.734 1.00 0.00 N ATOM 376 CA LYS A 617 -5.300 -0.889 5.824 1.00 0.00 C ATOM 377 C LYS A 617 -4.522 -1.403 7.032 1.00 0.00 C ATOM 378 O LYS A 617 -4.869 -1.111 8.176 1.00 0.00 O ATOM 379 CB LYS A 617 -6.312 -1.941 5.362 1.00 0.00 C ATOM 380 CG LYS A 617 -7.750 -1.449 5.381 1.00 0.00 C ATOM 381 CD LYS A 617 -8.346 -1.513 6.780 1.00 0.00 C ATOM 382 CE LYS A 617 -8.674 -0.127 7.312 1.00 0.00 C ATOM 383 NZ LYS A 617 -7.632 0.369 8.254 1.00 0.00 N ATOM 0 H LYS A 617 -4.546 -1.076 3.876 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.837 0.012 6.118 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -6.058 -2.258 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.229 -2.820 6.002 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.789 -0.423 5.015 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -8.351 -2.053 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -9.251 -2.121 6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.644 -2.005 7.453 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.770 0.568 6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.639 -0.152 7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -7.970 0.263 9.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -6.759 -0.182 8.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -7.439 1.373 8.061 1.00 0.00 H new ATOM 397 N THR A 618 -3.468 -2.168 6.767 1.00 0.00 N ATOM 398 CA THR A 618 -2.640 -2.721 7.829 1.00 0.00 C ATOM 399 C THR A 618 -1.762 -1.639 8.448 1.00 0.00 C ATOM 400 O THR A 618 -1.444 -1.686 9.636 1.00 0.00 O ATOM 401 CB THR A 618 -1.772 -3.853 7.280 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.569 -3.699 5.887 1.00 0.00 O ATOM 403 CG2 THR A 618 -2.366 -5.226 7.507 1.00 0.00 C ATOM 0 H THR A 618 -3.168 -2.418 5.825 1.00 0.00 H new ATOM 0 HA THR A 618 -3.294 -3.118 8.606 1.00 0.00 H new ATOM 0 HB THR A 618 -0.831 -3.786 7.826 1.00 0.00 H new ATOM 0 HG1 THR A 618 -1.261 -2.787 5.700 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.700 -5.983 7.093 1.00 0.00 H new ATOM 0 HG22 THR A 618 -2.490 -5.397 8.576 1.00 0.00 H new ATOM 0 HG23 THR A 618 -3.337 -5.288 7.015 1.00 0.00 H new ATOM 411 N HIS A 619 -1.375 -0.662 7.633 1.00 0.00 N ATOM 412 CA HIS A 619 -0.536 0.436 8.099 1.00 0.00 C ATOM 413 C HIS A 619 -1.284 1.296 9.113 1.00 0.00 C ATOM 414 O HIS A 619 -0.693 1.807 10.064 1.00 0.00 O ATOM 415 CB HIS A 619 -0.088 1.298 6.917 1.00 0.00 C ATOM 416 CG HIS A 619 1.240 0.899 6.352 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.341 0.592 7.119 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.633 0.762 5.060 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.348 0.286 6.289 1.00 0.00 C ATOM 420 NE2 HIS A 619 2.969 0.373 5.029 1.00 0.00 N ATOM 0 H HIS A 619 -1.629 -0.609 6.647 1.00 0.00 H new ATOM 0 HA HIS A 619 0.342 0.011 8.585 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.840 1.240 6.130 1.00 0.00 H new ATOM 0 HB3 HIS A 619 -0.040 2.339 7.235 1.00 0.00 H new ATOM 0 HD1 HIS A 619 2.383 0.597 8.138 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.009 0.928 4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.340 0.005 6.610 1.00 0.00 H new