USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 10 CYS SG : rot -140:sc= -2.26! USER MOD Set 1.2: A 15 CYS SG : rot 72:sc= -5.45! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.542 K(o=-9.7,f=-12) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.43! K(o=-9.7!,f=-12) USER MOD Set 2.1: A 9 GLN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Set 2.2: A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -0.0186 (180deg=-0.139) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0794 USER MOD Single : A 20 SER OG : rot 180:sc= -0.11 USER MOD Single : A 22 SER OG : rot 66:sc= 0.181 USER MOD Single : A 24 HIS : no HD1:sc= -1.59 X(o=-1.6,f=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 5.967 -3.885 -0.594 1.00 0.00 N ATOM 62 CA LYS A 6 4.742 -4.615 -0.862 1.00 0.00 C ATOM 63 C LYS A 6 4.196 -4.259 -2.237 1.00 0.00 C ATOM 64 O LYS A 6 4.357 -3.129 -2.704 1.00 0.00 O ATOM 65 CB LYS A 6 3.702 -4.298 0.209 1.00 0.00 C ATOM 66 CG LYS A 6 4.161 -4.624 1.621 1.00 0.00 C ATOM 67 CD LYS A 6 4.127 -6.122 1.886 1.00 0.00 C ATOM 68 CE LYS A 6 5.514 -6.671 2.177 1.00 0.00 C ATOM 69 NZ LYS A 6 6.082 -6.115 3.432 1.00 0.00 N ATOM 0 HA LYS A 6 4.963 -5.682 -0.843 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.448 -3.239 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.791 -4.856 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.174 -4.250 1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.522 -4.112 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.469 -6.328 2.730 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.706 -6.635 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.465 -7.757 2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.178 -6.438 1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.831 -6.745 3.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.481 -5.173 3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.332 -6.037 4.148 1.00 0.00 H new ATOM 83 N PRO A 7 3.473 -5.196 -2.869 1.00 0.00 N ATOM 84 CA PRO A 7 2.823 -4.954 -4.156 1.00 0.00 C ATOM 85 C PRO A 7 1.707 -3.938 -4.005 1.00 0.00 C ATOM 86 O PRO A 7 1.409 -3.162 -4.918 1.00 0.00 O ATOM 87 CB PRO A 7 2.242 -6.315 -4.555 1.00 0.00 C ATOM 88 CG PRO A 7 2.726 -7.299 -3.540 1.00 0.00 C ATOM 89 CD PRO A 7 3.156 -6.522 -2.331 1.00 0.00 C ATOM 0 HA PRO A 7 3.515 -4.558 -4.899 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.153 -6.281 -4.573 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.569 -6.598 -5.556 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.936 -8.004 -3.282 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.557 -7.882 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.364 -6.473 -1.584 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.022 -6.977 -1.849 1.00 0.00 H new ATOM 97 N PHE A 8 1.130 -3.916 -2.815 1.00 0.00 N ATOM 98 CA PHE A 8 0.077 -2.979 -2.485 1.00 0.00 C ATOM 99 C PHE A 8 0.682 -1.760 -1.799 1.00 0.00 C ATOM 100 O PHE A 8 0.204 -1.317 -0.755 1.00 0.00 O ATOM 101 CB PHE A 8 -0.963 -3.622 -1.559 1.00 0.00 C ATOM 102 CG PHE A 8 -1.645 -4.861 -2.090 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.236 -5.478 -3.264 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.702 -5.413 -1.388 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.865 -6.618 -3.722 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.335 -6.554 -1.841 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.918 -7.156 -3.010 1.00 0.00 C ATOM 0 H PHE A 8 1.380 -4.547 -2.054 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.421 -2.681 -3.407 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.475 -3.875 -0.618 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.728 -2.879 -1.332 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.414 -5.060 -3.827 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.036 -4.945 -0.474 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.534 -7.088 -4.636 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.156 -6.975 -1.280 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.414 -8.046 -3.367 1.00 0.00 H new ATOM 117 N GLN A 9 1.779 -1.263 -2.355 1.00 0.00 N ATOM 118 CA GLN A 9 2.453 -0.103 -1.800 1.00 0.00 C ATOM 119 C GLN A 9 1.654 1.148 -2.118 1.00 0.00 C ATOM 120 O GLN A 9 1.320 1.400 -3.275 1.00 0.00 O ATOM 121 CB GLN A 9 3.874 0.019 -2.365 1.00 0.00 C ATOM 122 CG GLN A 9 4.487 1.406 -2.205 1.00 0.00 C ATOM 123 CD GLN A 9 5.864 1.375 -1.570 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.877 1.239 -2.257 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.917 1.524 -0.259 1.00 0.00 N ATOM 0 H GLN A 9 2.219 -1.648 -3.191 1.00 0.00 H new ATOM 0 HA GLN A 9 2.525 -0.221 -0.719 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.515 -0.710 -1.869 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.857 -0.240 -3.424 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.554 1.883 -3.183 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.825 2.022 -1.595 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.056 1.634 0.277 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.819 1.529 0.218 1.00 0.00 H new ATOM 134 N CYS A 10 1.358 1.926 -1.096 1.00 0.00 N ATOM 135 CA CYS A 10 0.632 3.162 -1.278 1.00 0.00 C ATOM 136 C CYS A 10 1.507 4.167 -2.012 1.00 0.00 C ATOM 137 O CYS A 10 2.633 4.450 -1.596 1.00 0.00 O ATOM 138 CB CYS A 10 0.186 3.727 0.067 1.00 0.00 C ATOM 139 SG CYS A 10 -0.493 5.409 -0.033 1.00 0.00 S ATOM 0 H CYS A 10 1.611 1.721 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.259 2.963 -1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.567 3.066 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.036 3.728 0.750 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.082 6.104 0.986 1.00 0.00 H new ATOM 144 N THR A 11 1.020 4.626 -3.148 1.00 0.00 N ATOM 145 CA THR A 11 1.783 5.507 -4.010 1.00 0.00 C ATOM 146 C THR A 11 1.623 6.972 -3.612 1.00 0.00 C ATOM 147 O THR A 11 1.947 7.867 -4.394 1.00 0.00 O ATOM 148 CB THR A 11 1.344 5.329 -5.472 1.00 0.00 C ATOM 149 OG1 THR A 11 0.207 4.454 -5.528 1.00 0.00 O ATOM 150 CG2 THR A 11 2.473 4.762 -6.318 1.00 0.00 C ATOM 0 H THR A 11 0.089 4.400 -3.498 1.00 0.00 H new ATOM 0 HA THR A 11 2.833 5.237 -3.900 1.00 0.00 H new ATOM 0 HB THR A 11 1.077 6.307 -5.874 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.074 4.342 -6.460 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.134 4.647 -7.347 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.325 5.442 -6.291 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.771 3.791 -5.923 1.00 0.00 H new ATOM 158 N TRP A 12 1.170 7.223 -2.386 1.00 0.00 N ATOM 159 CA TRP A 12 1.043 8.588 -1.903 1.00 0.00 C ATOM 160 C TRP A 12 2.425 9.173 -1.630 1.00 0.00 C ATOM 161 O TRP A 12 3.269 8.517 -1.017 1.00 0.00 O ATOM 162 CB TRP A 12 0.177 8.641 -0.643 1.00 0.00 C ATOM 163 CG TRP A 12 -0.738 9.824 -0.610 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.574 10.966 0.120 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.962 9.985 -1.338 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.609 11.835 -0.126 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.475 11.255 -1.014 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.671 9.183 -2.237 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.660 11.742 -1.557 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.850 9.666 -2.772 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.334 10.936 -2.431 1.00 0.00 C ATOM 0 H TRP A 12 0.889 6.505 -1.718 1.00 0.00 H new ATOM 0 HA TRP A 12 0.553 9.185 -2.672 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.416 7.729 -0.578 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.823 8.664 0.234 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.249 11.158 0.792 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.715 12.762 0.286 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.304 8.204 -2.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.034 12.721 -1.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.408 9.054 -3.465 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.258 11.285 -2.868 1.00 0.00 H new ATOM 182 N PRO A 13 2.716 10.353 -2.209 1.00 0.00 N ATOM 183 CA PRO A 13 4.047 10.974 -2.160 1.00 0.00 C ATOM 184 C PRO A 13 4.604 11.107 -0.743 1.00 0.00 C ATOM 185 O PRO A 13 5.687 10.601 -0.445 1.00 0.00 O ATOM 186 CB PRO A 13 3.830 12.365 -2.785 1.00 0.00 C ATOM 187 CG PRO A 13 2.354 12.504 -2.976 1.00 0.00 C ATOM 188 CD PRO A 13 1.811 11.111 -3.081 1.00 0.00 C ATOM 0 HA PRO A 13 4.781 10.363 -2.685 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.215 13.150 -2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.357 12.452 -3.735 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.902 13.036 -2.139 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.131 13.077 -3.876 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.777 11.052 -2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.832 10.743 -4.107 1.00 0.00 H new ATOM 196 N ASP A 14 3.897 11.832 0.109 1.00 0.00 N ATOM 197 CA ASP A 14 4.368 12.078 1.468 1.00 0.00 C ATOM 198 C ASP A 14 4.221 10.835 2.337 1.00 0.00 C ATOM 199 O ASP A 14 5.083 10.538 3.165 1.00 0.00 O ATOM 200 CB ASP A 14 3.596 13.236 2.093 1.00 0.00 C ATOM 201 CG ASP A 14 4.150 13.638 3.444 1.00 0.00 C ATOM 202 OD1 ASP A 14 5.058 14.496 3.486 1.00 0.00 O ATOM 203 OD2 ASP A 14 3.671 13.109 4.469 1.00 0.00 O ATOM 0 H ASP A 14 2.998 12.260 -0.112 1.00 0.00 H new ATOM 0 HA ASP A 14 5.426 12.336 1.412 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.627 14.094 1.421 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.549 12.954 2.202 1.00 0.00 H new ATOM 208 N CYS A 15 3.115 10.132 2.151 1.00 0.00 N ATOM 209 CA CYS A 15 2.805 8.948 2.929 1.00 0.00 C ATOM 210 C CYS A 15 3.830 7.837 2.693 1.00 0.00 C ATOM 211 O CYS A 15 4.647 7.543 3.572 1.00 0.00 O ATOM 212 CB CYS A 15 1.402 8.477 2.560 1.00 0.00 C ATOM 213 SG CYS A 15 0.991 6.809 3.137 1.00 0.00 S ATOM 0 H CYS A 15 2.408 10.368 1.455 1.00 0.00 H new ATOM 0 HA CYS A 15 2.846 9.197 3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.677 9.179 2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.296 8.509 1.476 1.00 0.00 H new ATOM 0 HG CYS A 15 0.827 6.824 4.427 1.00 0.00 H new ATOM 218 N ASP A 16 3.759 7.215 1.515 1.00 0.00 N ATOM 219 CA ASP A 16 4.655 6.119 1.143 1.00 0.00 C ATOM 220 C ASP A 16 4.458 4.916 2.060 1.00 0.00 C ATOM 221 O ASP A 16 5.358 4.520 2.806 1.00 0.00 O ATOM 222 CB ASP A 16 6.111 6.576 1.161 1.00 0.00 C ATOM 223 CG ASP A 16 6.999 5.737 0.265 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.805 5.761 -0.971 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.907 5.059 0.789 1.00 0.00 O ATOM 0 H ASP A 16 3.080 7.456 0.793 1.00 0.00 H new ATOM 0 HA ASP A 16 4.406 5.815 0.126 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.164 7.618 0.845 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.488 6.533 2.183 1.00 0.00 H new ATOM 230 N ARG A 17 3.263 4.347 2.006 1.00 0.00 N ATOM 231 CA ARG A 17 2.923 3.182 2.810 1.00 0.00 C ATOM 232 C ARG A 17 3.015 1.923 1.959 1.00 0.00 C ATOM 233 O ARG A 17 3.359 1.992 0.781 1.00 0.00 O ATOM 234 CB ARG A 17 1.518 3.337 3.390 1.00 0.00 C ATOM 235 CG ARG A 17 1.521 3.650 4.869 1.00 0.00 C ATOM 236 CD ARG A 17 2.430 4.823 5.180 1.00 0.00 C ATOM 237 NE ARG A 17 2.244 5.286 6.545 1.00 0.00 N ATOM 238 CZ ARG A 17 2.746 6.422 7.024 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.469 7.211 6.240 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.521 6.770 8.285 1.00 0.00 N ATOM 0 H ARG A 17 2.506 4.677 1.408 1.00 0.00 H new ATOM 0 HA ARG A 17 3.629 3.098 3.636 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.997 4.132 2.857 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.957 2.418 3.220 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.507 3.876 5.198 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.850 2.774 5.428 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.469 4.530 5.031 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.226 5.638 4.486 1.00 0.00 H new ATOM 0 HE ARG A 17 1.694 4.703 7.176 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.640 6.947 5.270 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.853 8.081 6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.963 6.167 8.889 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.907 7.641 8.650 1.00 0.00 H new ATOM 254 N SER A 18 2.714 0.775 2.543 1.00 0.00 N ATOM 255 CA SER A 18 2.763 -0.485 1.814 1.00 0.00 C ATOM 256 C SER A 18 1.927 -1.539 2.528 1.00 0.00 C ATOM 257 O SER A 18 1.978 -1.651 3.754 1.00 0.00 O ATOM 258 CB SER A 18 4.209 -0.968 1.661 1.00 0.00 C ATOM 259 OG SER A 18 5.089 -0.250 2.515 1.00 0.00 O ATOM 0 H SER A 18 2.433 0.688 3.520 1.00 0.00 H new ATOM 0 HA SER A 18 2.350 -0.322 0.819 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.265 -2.032 1.890 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.527 -0.848 0.625 1.00 0.00 H new ATOM 0 HG SER A 18 6.003 -0.582 2.396 1.00 0.00 H new ATOM 265 N PHE A 19 1.061 -2.210 1.787 1.00 0.00 N ATOM 266 CA PHE A 19 0.114 -3.124 2.392 1.00 0.00 C ATOM 267 C PHE A 19 0.195 -4.514 1.793 1.00 0.00 C ATOM 268 O PHE A 19 0.660 -4.701 0.670 1.00 0.00 O ATOM 269 CB PHE A 19 -1.307 -2.591 2.217 1.00 0.00 C ATOM 270 CG PHE A 19 -1.600 -1.398 3.068 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.188 -0.136 2.680 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.271 -1.545 4.262 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.440 0.961 3.473 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.522 -0.457 5.066 1.00 0.00 C ATOM 275 CZ PHE A 19 -2.107 0.803 4.667 1.00 0.00 C ATOM 0 H PHE A 19 0.996 -2.138 0.772 1.00 0.00 H new ATOM 0 HA PHE A 19 0.368 -3.196 3.450 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.463 -2.329 1.170 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.017 -3.383 2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.663 -0.010 1.745 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.604 -2.525 4.570 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.116 1.942 3.159 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.041 -0.585 6.005 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.307 1.661 5.292 1.00 0.00 H new ATOM 285 N SER A 20 -0.409 -5.449 2.495 1.00 0.00 N ATOM 286 CA SER A 20 -0.613 -6.785 1.980 1.00 0.00 C ATOM 287 C SER A 20 -2.110 -7.034 1.837 1.00 0.00 C ATOM 288 O SER A 20 -2.541 -7.913 1.092 1.00 0.00 O ATOM 289 CB SER A 20 0.008 -7.823 2.914 1.00 0.00 C ATOM 290 OG SER A 20 1.370 -7.528 3.170 1.00 0.00 O ATOM 0 H SER A 20 -0.772 -5.304 3.437 1.00 0.00 H new ATOM 0 HA SER A 20 -0.129 -6.875 1.008 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.545 -7.849 3.853 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.075 -8.814 2.468 1.00 0.00 H new ATOM 0 HG SER A 20 1.744 -8.206 3.771 1.00 0.00 H new ATOM 296 N ARG A 21 -2.899 -6.199 2.516 1.00 0.00 N ATOM 297 CA ARG A 21 -4.348 -6.275 2.425 1.00 0.00 C ATOM 298 C ARG A 21 -4.877 -5.212 1.490 1.00 0.00 C ATOM 299 O ARG A 21 -4.635 -4.014 1.675 1.00 0.00 O ATOM 300 CB ARG A 21 -5.013 -6.115 3.791 1.00 0.00 C ATOM 301 CG ARG A 21 -4.099 -6.401 4.954 1.00 0.00 C ATOM 302 CD ARG A 21 -4.545 -5.646 6.185 1.00 0.00 C ATOM 303 NE ARG A 21 -3.427 -5.224 7.026 1.00 0.00 N ATOM 304 CZ ARG A 21 -3.158 -5.766 8.215 1.00 0.00 C ATOM 305 NH1 ARG A 21 -3.946 -6.711 8.711 1.00 0.00 N ATOM 306 NH2 ARG A 21 -2.099 -5.366 8.908 1.00 0.00 N ATOM 0 H ARG A 21 -2.553 -5.464 3.133 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.591 -7.264 2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.393 -5.097 3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.873 -6.782 3.845 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.091 -7.471 5.161 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.078 -6.118 4.698 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.116 -4.769 5.881 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.216 -6.276 6.769 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.821 -4.477 6.687 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.760 -7.025 8.183 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.738 -7.123 9.620 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.487 -4.642 8.532 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.897 -5.783 9.817 1.00 0.00 H new ATOM 320 N SER A 22 -5.665 -5.654 0.541 1.00 0.00 N ATOM 321 CA SER A 22 -6.289 -4.768 -0.427 1.00 0.00 C ATOM 322 C SER A 22 -7.428 -3.979 0.213 1.00 0.00 C ATOM 323 O SER A 22 -7.713 -2.853 -0.184 1.00 0.00 O ATOM 324 CB SER A 22 -6.814 -5.589 -1.607 1.00 0.00 C ATOM 325 OG SER A 22 -6.828 -6.976 -1.296 1.00 0.00 O ATOM 0 H SER A 22 -5.896 -6.639 0.413 1.00 0.00 H new ATOM 0 HA SER A 22 -5.543 -4.057 -0.782 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.821 -5.260 -1.864 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.188 -5.415 -2.483 1.00 0.00 H new ATOM 0 HG SER A 22 -7.480 -7.145 -0.584 1.00 0.00 H new ATOM 331 N ASP A 23 -8.039 -4.559 1.239 1.00 0.00 N ATOM 332 CA ASP A 23 -9.145 -3.922 1.945 1.00 0.00 C ATOM 333 C ASP A 23 -8.630 -2.915 2.958 1.00 0.00 C ATOM 334 O ASP A 23 -9.395 -2.149 3.543 1.00 0.00 O ATOM 335 CB ASP A 23 -10.000 -4.983 2.641 1.00 0.00 C ATOM 336 CG ASP A 23 -9.383 -5.487 3.934 1.00 0.00 C ATOM 337 OD1 ASP A 23 -8.233 -5.973 3.902 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.051 -5.419 4.987 1.00 0.00 O ATOM 0 H ASP A 23 -7.785 -5.477 1.603 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.759 -3.390 1.218 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.985 -4.567 2.853 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.148 -5.824 1.964 1.00 0.00 H new ATOM 343 N HIS A 24 -7.322 -2.886 3.104 1.00 0.00 N ATOM 344 CA HIS A 24 -6.737 -1.918 4.014 1.00 0.00 C ATOM 345 C HIS A 24 -6.196 -0.726 3.265 1.00 0.00 C ATOM 346 O HIS A 24 -6.543 0.410 3.565 1.00 0.00 O ATOM 347 CB HIS A 24 -5.661 -2.537 4.899 1.00 0.00 C ATOM 348 CG HIS A 24 -6.019 -2.420 6.339 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.104 -2.404 7.370 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.231 -2.288 6.909 1.00 0.00 C ATOM 351 CE1 HIS A 24 -5.748 -2.269 8.515 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.043 -2.195 8.262 1.00 0.00 N ATOM 0 H HIS A 24 -6.661 -3.497 2.624 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.537 -1.576 4.671 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.531 -3.587 4.638 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.707 -2.042 4.717 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.179 -2.260 6.393 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.293 -2.226 9.494 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.780 -2.087 8.959 1.00 0.00 H new ATOM 361 N LEU A 25 -5.405 -0.990 2.250 1.00 0.00 N ATOM 362 CA LEU A 25 -4.833 0.059 1.437 1.00 0.00 C ATOM 363 C LEU A 25 -5.895 0.732 0.568 1.00 0.00 C ATOM 364 O LEU A 25 -5.726 1.880 0.181 1.00 0.00 O ATOM 365 CB LEU A 25 -3.739 -0.548 0.554 1.00 0.00 C ATOM 366 CG LEU A 25 -3.494 0.143 -0.782 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.325 1.104 -0.661 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.242 -0.889 -1.870 1.00 0.00 C ATOM 0 H LEU A 25 -5.141 -1.933 1.966 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.411 0.823 2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.805 -0.548 1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.994 -1.590 0.360 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.381 0.714 -1.058 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.156 1.594 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.549 1.856 0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.430 0.553 -0.372 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.068 -0.382 -2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.366 -1.484 -1.611 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.110 -1.542 -1.961 1.00 0.00 H new ATOM 380 N ALA A 26 -7.063 0.114 0.438 1.00 0.00 N ATOM 381 CA ALA A 26 -8.170 0.773 -0.243 1.00 0.00 C ATOM 382 C ALA A 26 -8.819 1.826 0.656 1.00 0.00 C ATOM 383 O ALA A 26 -9.075 2.944 0.212 1.00 0.00 O ATOM 384 CB ALA A 26 -9.206 -0.239 -0.709 1.00 0.00 C ATOM 0 H ALA A 26 -7.266 -0.823 0.787 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.765 1.276 -1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.021 0.280 -1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.742 -0.943 -1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.599 -0.780 0.152 1.00 0.00 H new ATOM 390 N LEU A 27 -9.031 1.490 1.928 1.00 0.00 N ATOM 391 CA LEU A 27 -9.627 2.436 2.872 1.00 0.00 C ATOM 392 C LEU A 27 -8.590 3.458 3.318 1.00 0.00 C ATOM 393 O LEU A 27 -8.890 4.642 3.468 1.00 0.00 O ATOM 394 CB LEU A 27 -10.242 1.711 4.083 1.00 0.00 C ATOM 395 CG LEU A 27 -9.289 1.351 5.231 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.302 2.427 6.309 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.672 0.008 5.830 1.00 0.00 C ATOM 0 H LEU A 27 -8.802 0.579 2.326 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.436 2.960 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.038 2.338 4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.709 0.792 3.728 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.279 1.286 4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.618 2.147 7.111 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.987 3.377 5.878 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.310 2.527 6.711 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.988 -0.236 6.643 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.691 0.058 6.215 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.612 -0.763 5.062 1.00 0.00 H new ATOM 409 N HIS A 28 -7.357 3.002 3.449 1.00 0.00 N ATOM 410 CA HIS A 28 -6.244 3.864 3.801 1.00 0.00 C ATOM 411 C HIS A 28 -6.057 4.931 2.724 1.00 0.00 C ATOM 412 O HIS A 28 -5.766 6.093 3.017 1.00 0.00 O ATOM 413 CB HIS A 28 -4.983 3.005 3.969 1.00 0.00 C ATOM 414 CG HIS A 28 -3.690 3.742 3.856 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.960 4.173 4.930 1.00 0.00 N ATOM 416 CD2 HIS A 28 -3.004 4.127 2.758 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.879 4.804 4.457 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.857 4.808 3.137 1.00 0.00 N ATOM 0 H HIS A 28 -7.100 2.024 3.314 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.443 4.375 4.743 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.021 2.519 4.944 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.999 2.215 3.218 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.197 4.038 5.913 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.304 3.934 1.739 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.119 5.254 5.078 1.00 0.00 H new ATOM 426 N ARG A 29 -6.280 4.535 1.480 1.00 0.00 N ATOM 427 CA ARG A 29 -6.152 5.444 0.353 1.00 0.00 C ATOM 428 C ARG A 29 -7.393 6.319 0.217 1.00 0.00 C ATOM 429 O ARG A 29 -7.316 7.446 -0.266 1.00 0.00 O ATOM 430 CB ARG A 29 -5.899 4.657 -0.932 1.00 0.00 C ATOM 431 CG ARG A 29 -4.439 4.258 -1.098 1.00 0.00 C ATOM 432 CD ARG A 29 -4.031 4.220 -2.559 1.00 0.00 C ATOM 433 NE ARG A 29 -3.091 5.294 -2.889 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.650 5.552 -4.121 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.057 4.814 -5.145 1.00 0.00 N ATOM 436 NH2 ARG A 29 -1.797 6.551 -4.330 1.00 0.00 N ATOM 0 H ARG A 29 -6.552 3.585 1.226 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.300 6.100 0.532 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.519 3.760 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.207 5.258 -1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.805 4.964 -0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.276 3.278 -0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.575 3.256 -2.784 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.918 4.308 -3.187 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.752 5.882 -2.128 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.710 4.045 -4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.717 5.015 -6.085 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.479 7.122 -3.547 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.461 6.746 -5.273 1.00 0.00 H new ATOM 450 N LYS A 30 -8.511 5.843 0.748 1.00 0.00 N ATOM 451 CA LYS A 30 -9.732 6.632 0.778 1.00 0.00 C ATOM 452 C LYS A 30 -9.584 7.787 1.756 1.00 0.00 C ATOM 453 O LYS A 30 -9.991 8.912 1.472 1.00 0.00 O ATOM 454 CB LYS A 30 -10.923 5.758 1.169 1.00 0.00 C ATOM 455 CG LYS A 30 -11.970 5.655 0.079 1.00 0.00 C ATOM 456 CD LYS A 30 -11.612 4.584 -0.934 1.00 0.00 C ATOM 457 CE LYS A 30 -12.112 4.941 -2.323 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.227 4.058 -2.750 1.00 0.00 N ATOM 0 H LYS A 30 -8.596 4.915 1.163 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.911 7.035 -0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.566 4.758 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.384 6.164 2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.939 5.428 0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.068 6.616 -0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.530 4.452 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.042 3.631 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.445 5.979 -2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.292 4.862 -3.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.542 4.332 -3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.902 3.070 -2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.020 4.152 -2.083 1.00 0.00 H new ATOM 472 N ARG A 31 -8.925 7.522 2.879 1.00 0.00 N ATOM 473 CA ARG A 31 -8.670 8.546 3.888 1.00 0.00 C ATOM 474 C ARG A 31 -7.671 9.584 3.378 1.00 0.00 C ATOM 475 O ARG A 31 -7.510 10.654 3.966 1.00 0.00 O ATOM 476 CB ARG A 31 -8.147 7.900 5.171 1.00 0.00 C ATOM 477 CG ARG A 31 -9.246 7.355 6.065 1.00 0.00 C ATOM 478 CD ARG A 31 -9.113 7.864 7.489 1.00 0.00 C ATOM 479 NE ARG A 31 -8.931 6.773 8.443 1.00 0.00 N ATOM 480 CZ ARG A 31 -9.921 6.203 9.128 1.00 0.00 C ATOM 481 NH1 ARG A 31 -11.172 6.631 8.994 1.00 0.00 N ATOM 482 NH2 ARG A 31 -9.656 5.199 9.954 1.00 0.00 N ATOM 0 H ARG A 31 -8.555 6.601 3.115 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.610 9.055 4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.467 7.089 4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.567 8.635 5.729 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.218 7.643 5.664 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.211 6.266 6.063 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.266 8.547 7.553 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.003 8.434 7.755 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.984 6.425 8.594 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.382 7.403 8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.922 6.187 9.523 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.698 4.867 10.062 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.411 4.759 10.481 1.00 0.00 H new ATOM 496 N HIS A 32 -7.032 9.272 2.260 1.00 0.00 N ATOM 497 CA HIS A 32 -6.101 10.181 1.627 1.00 0.00 C ATOM 498 C HIS A 32 -6.848 11.207 0.789 1.00 0.00 C ATOM 499 O HIS A 32 -6.624 12.410 0.907 1.00 0.00 O ATOM 500 CB HIS A 32 -5.168 9.398 0.723 1.00 0.00 C ATOM 501 CG HIS A 32 -3.958 8.850 1.397 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.186 9.541 2.304 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.368 7.649 1.236 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.159 8.747 2.646 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.234 7.585 2.023 1.00 0.00 N ATOM 0 H HIS A 32 -7.147 8.384 1.771 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.533 10.695 2.403 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.724 8.573 0.278 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.850 10.045 -0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.726 6.859 0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.376 9.022 3.338 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.587 6.801 2.106 1.00 0.00 H new