USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 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= -2.01! USER MOD Set 1.2: A 15 CYS SG : rot -130:sc= -1.28 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.234 K(o=-4.7,f=-6.8) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.67! K(o=-4.7!,f=-6.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.7 K(o=0.7,f=-0.76) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0135 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.0761 USER MOD Single : A 22 SER OG : rot 180:sc= 0.163 USER MOD Single : A 24 HIS : no HD1:sc= -0.538 X(o=-0.54,f=-0.39) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.213 -4.469 -1.021 1.00 0.00 N ATOM 62 CA LYS A 6 4.817 -4.869 -1.070 1.00 0.00 C ATOM 63 C LYS A 6 4.190 -4.494 -2.405 1.00 0.00 C ATOM 64 O LYS A 6 4.482 -3.435 -2.968 1.00 0.00 O ATOM 65 CB LYS A 6 4.045 -4.222 0.083 1.00 0.00 C ATOM 66 CG LYS A 6 4.686 -4.472 1.440 1.00 0.00 C ATOM 67 CD LYS A 6 3.654 -4.490 2.551 1.00 0.00 C ATOM 68 CE LYS A 6 3.660 -5.808 3.306 1.00 0.00 C ATOM 69 NZ LYS A 6 3.888 -5.608 4.763 1.00 0.00 N ATOM 0 HA LYS A 6 4.766 -5.953 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.978 -3.148 -0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.025 -4.607 0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.218 -5.423 1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.425 -3.697 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.853 -3.673 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.664 -4.317 2.130 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.709 -6.319 3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.438 -6.455 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.885 -6.530 5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.807 -5.143 4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.131 -5.011 5.154 1.00 0.00 H new ATOM 83 N PRO A 7 3.296 -5.353 -2.921 1.00 0.00 N ATOM 84 CA PRO A 7 2.608 -5.111 -4.184 1.00 0.00 C ATOM 85 C PRO A 7 1.497 -4.085 -4.022 1.00 0.00 C ATOM 86 O PRO A 7 1.105 -3.412 -4.974 1.00 0.00 O ATOM 87 CB PRO A 7 2.029 -6.480 -4.540 1.00 0.00 C ATOM 88 CG PRO A 7 1.837 -7.175 -3.235 1.00 0.00 C ATOM 89 CD PRO A 7 2.860 -6.609 -2.281 1.00 0.00 C ATOM 0 HA PRO A 7 3.270 -4.709 -4.951 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.085 -6.381 -5.076 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.706 -7.038 -5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.827 -7.015 -2.857 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.968 -8.251 -3.348 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.428 -6.426 -1.297 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.695 -7.295 -2.140 1.00 0.00 H new ATOM 97 N PHE A 8 1.008 -3.963 -2.797 1.00 0.00 N ATOM 98 CA PHE A 8 -0.039 -3.011 -2.477 1.00 0.00 C ATOM 99 C PHE A 8 0.571 -1.792 -1.802 1.00 0.00 C ATOM 100 O PHE A 8 0.126 -1.368 -0.737 1.00 0.00 O ATOM 101 CB PHE A 8 -1.081 -3.638 -1.545 1.00 0.00 C ATOM 102 CG PHE A 8 -1.763 -4.871 -2.075 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.418 -5.422 -3.297 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.748 -5.482 -1.328 1.00 0.00 C ATOM 105 CE1 PHE A 8 -2.044 -6.558 -3.761 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.381 -6.621 -1.784 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.029 -7.160 -3.004 1.00 0.00 C ATOM 0 H PHE A 8 1.325 -4.519 -2.003 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.532 -2.717 -3.403 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.596 -3.889 -0.602 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.842 -2.890 -1.323 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.648 -4.955 -3.894 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.028 -5.064 -0.373 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.764 -6.977 -4.716 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.150 -7.089 -1.187 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.522 -8.050 -3.366 1.00 0.00 H new ATOM 117 N GLN A 9 1.634 -1.272 -2.391 1.00 0.00 N ATOM 118 CA GLN A 9 2.304 -0.110 -1.843 1.00 0.00 C ATOM 119 C GLN A 9 1.431 1.121 -2.043 1.00 0.00 C ATOM 120 O GLN A 9 0.900 1.351 -3.135 1.00 0.00 O ATOM 121 CB GLN A 9 3.678 0.081 -2.502 1.00 0.00 C ATOM 122 CG GLN A 9 4.055 1.533 -2.771 1.00 0.00 C ATOM 123 CD GLN A 9 5.191 2.015 -1.893 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.123 1.266 -1.599 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.117 3.265 -1.465 1.00 0.00 N ATOM 0 H GLN A 9 2.050 -1.637 -3.248 1.00 0.00 H new ATOM 0 HA GLN A 9 2.465 -0.259 -0.775 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.439 -0.366 -1.862 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.693 -0.466 -3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.339 1.642 -3.818 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.183 2.166 -2.610 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.326 3.850 -1.734 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.851 3.643 -0.866 1.00 0.00 H new ATOM 134 N CYS A 10 1.324 1.931 -1.010 1.00 0.00 N ATOM 135 CA CYS A 10 0.595 3.174 -1.113 1.00 0.00 C ATOM 136 C CYS A 10 1.430 4.176 -1.896 1.00 0.00 C ATOM 137 O CYS A 10 2.515 4.575 -1.465 1.00 0.00 O ATOM 138 CB CYS A 10 0.232 3.732 0.266 1.00 0.00 C ATOM 139 SG CYS A 10 -0.647 5.324 0.189 1.00 0.00 S ATOM 0 H CYS A 10 1.732 1.750 -0.093 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.342 2.987 -1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.389 3.007 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.143 3.856 0.852 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.599 5.338 1.075 1.00 0.00 H new ATOM 144 N THR A 11 0.954 4.516 -3.079 1.00 0.00 N ATOM 145 CA THR A 11 1.676 5.395 -3.978 1.00 0.00 C ATOM 146 C THR A 11 1.457 6.864 -3.613 1.00 0.00 C ATOM 147 O THR A 11 1.525 7.750 -4.464 1.00 0.00 O ATOM 148 CB THR A 11 1.242 5.135 -5.432 1.00 0.00 C ATOM 149 OG1 THR A 11 0.778 3.778 -5.550 1.00 0.00 O ATOM 150 CG2 THR A 11 2.391 5.369 -6.401 1.00 0.00 C ATOM 0 H THR A 11 0.058 4.191 -3.443 1.00 0.00 H new ATOM 0 HA THR A 11 2.740 5.181 -3.879 1.00 0.00 H new ATOM 0 HB THR A 11 0.441 5.830 -5.685 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.499 3.607 -6.474 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.053 5.177 -7.419 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.731 6.401 -6.320 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.214 4.696 -6.159 1.00 0.00 H new ATOM 158 N TRP A 12 1.288 7.123 -2.324 1.00 0.00 N ATOM 159 CA TRP A 12 1.184 8.485 -1.829 1.00 0.00 C ATOM 160 C TRP A 12 2.578 9.029 -1.535 1.00 0.00 C ATOM 161 O TRP A 12 3.335 8.418 -0.787 1.00 0.00 O ATOM 162 CB TRP A 12 0.323 8.531 -0.565 1.00 0.00 C ATOM 163 CG TRP A 12 -0.512 9.768 -0.468 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.301 10.839 0.348 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.698 10.051 -1.210 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.276 11.785 0.143 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.149 11.321 -0.810 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.417 9.352 -2.181 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.292 11.907 -1.348 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.550 9.929 -2.712 1.00 0.00 C ATOM 171 CH2 TRP A 12 -3.978 11.198 -2.297 1.00 0.00 C ATOM 0 H TRP A 12 1.220 6.405 -1.602 1.00 0.00 H new ATOM 0 HA TRP A 12 0.709 9.103 -2.591 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.329 7.658 -0.545 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.970 8.467 0.310 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.513 10.931 1.052 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.341 12.684 0.620 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.091 8.376 -2.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.625 12.884 -1.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.117 9.395 -3.460 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.868 11.625 -2.735 1.00 0.00 H new ATOM 182 N PRO A 13 2.972 10.139 -2.182 1.00 0.00 N ATOM 183 CA PRO A 13 4.327 10.696 -2.041 1.00 0.00 C ATOM 184 C PRO A 13 4.580 11.292 -0.659 1.00 0.00 C ATOM 185 O PRO A 13 5.722 11.383 -0.204 1.00 0.00 O ATOM 186 CB PRO A 13 4.378 11.789 -3.114 1.00 0.00 C ATOM 187 CG PRO A 13 2.954 12.144 -3.371 1.00 0.00 C ATOM 188 CD PRO A 13 2.171 10.878 -3.174 1.00 0.00 C ATOM 0 HA PRO A 13 5.091 9.928 -2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.944 12.654 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.865 11.430 -4.021 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.616 12.922 -2.687 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.824 12.530 -4.382 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.164 11.080 -2.809 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.067 10.320 -4.104 1.00 0.00 H new ATOM 196 N ASP A 14 3.510 11.717 -0.003 1.00 0.00 N ATOM 197 CA ASP A 14 3.608 12.316 1.324 1.00 0.00 C ATOM 198 C ASP A 14 3.537 11.235 2.403 1.00 0.00 C ATOM 199 O ASP A 14 3.971 11.431 3.539 1.00 0.00 O ATOM 200 CB ASP A 14 2.480 13.341 1.513 1.00 0.00 C ATOM 201 CG ASP A 14 2.164 13.623 2.972 1.00 0.00 C ATOM 202 OD1 ASP A 14 2.939 14.358 3.627 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.132 13.123 3.470 1.00 0.00 O ATOM 0 H ASP A 14 2.559 11.659 -0.368 1.00 0.00 H new ATOM 0 HA ASP A 14 4.567 12.825 1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.759 14.273 1.022 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.580 12.977 1.017 1.00 0.00 H new ATOM 208 N CYS A 15 2.949 10.111 2.040 1.00 0.00 N ATOM 209 CA CYS A 15 2.729 9.020 2.967 1.00 0.00 C ATOM 210 C CYS A 15 3.787 7.924 2.791 1.00 0.00 C ATOM 211 O CYS A 15 4.619 7.709 3.676 1.00 0.00 O ATOM 212 CB CYS A 15 1.316 8.495 2.736 1.00 0.00 C ATOM 213 SG CYS A 15 1.002 6.797 3.287 1.00 0.00 S ATOM 0 H CYS A 15 2.611 9.930 1.095 1.00 0.00 H new ATOM 0 HA CYS A 15 2.825 9.367 3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.616 9.157 3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.096 8.557 1.670 1.00 0.00 H new ATOM 0 HG CYS A 15 0.445 6.124 2.324 1.00 0.00 H new ATOM 218 N ASP A 16 3.753 7.263 1.634 1.00 0.00 N ATOM 219 CA ASP A 16 4.712 6.213 1.283 1.00 0.00 C ATOM 220 C ASP A 16 4.539 4.988 2.171 1.00 0.00 C ATOM 221 O ASP A 16 5.466 4.556 2.858 1.00 0.00 O ATOM 222 CB ASP A 16 6.146 6.730 1.354 1.00 0.00 C ATOM 223 CG ASP A 16 7.125 5.841 0.612 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.855 5.497 -0.557 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.173 5.487 1.196 1.00 0.00 O ATOM 0 H ASP A 16 3.057 7.441 0.910 1.00 0.00 H new ATOM 0 HA ASP A 16 4.509 5.916 0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.186 7.736 0.936 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.449 6.806 2.398 1.00 0.00 H new ATOM 230 N ARG A 17 3.342 4.425 2.141 1.00 0.00 N ATOM 231 CA ARG A 17 3.039 3.224 2.905 1.00 0.00 C ATOM 232 C ARG A 17 3.076 2.002 1.994 1.00 0.00 C ATOM 233 O ARG A 17 3.272 2.133 0.790 1.00 0.00 O ATOM 234 CB ARG A 17 1.670 3.367 3.579 1.00 0.00 C ATOM 235 CG ARG A 17 1.758 3.744 5.050 1.00 0.00 C ATOM 236 CD ARG A 17 2.769 4.858 5.286 1.00 0.00 C ATOM 237 NE ARG A 17 3.760 4.493 6.298 1.00 0.00 N ATOM 238 CZ ARG A 17 4.515 5.374 6.958 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.441 6.673 6.670 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.362 4.949 7.890 1.00 0.00 N ATOM 0 H ARG A 17 2.560 4.782 1.593 1.00 0.00 H new ATOM 0 HA ARG A 17 3.791 3.091 3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.091 4.125 3.051 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.127 2.427 3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.777 4.062 5.404 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.039 2.868 5.634 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.276 5.092 4.350 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.246 5.762 5.600 1.00 0.00 H new ATOM 0 HE ARG A 17 3.882 3.503 6.513 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.805 6.999 5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.020 7.342 7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.433 3.953 8.098 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.941 5.619 8.397 1.00 0.00 H new ATOM 254 N SER A 18 2.902 0.821 2.560 1.00 0.00 N ATOM 255 CA SER A 18 2.935 -0.410 1.779 1.00 0.00 C ATOM 256 C SER A 18 2.092 -1.478 2.461 1.00 0.00 C ATOM 257 O SER A 18 2.150 -1.626 3.682 1.00 0.00 O ATOM 258 CB SER A 18 4.377 -0.892 1.615 1.00 0.00 C ATOM 259 OG SER A 18 5.235 -0.272 2.564 1.00 0.00 O ATOM 0 H SER A 18 2.736 0.685 3.557 1.00 0.00 H new ATOM 0 HA SER A 18 2.521 -0.215 0.790 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.418 -1.975 1.736 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.725 -0.671 0.606 1.00 0.00 H new ATOM 0 HG SER A 18 6.151 -0.598 2.439 1.00 0.00 H new ATOM 265 N PHE A 19 1.201 -2.107 1.712 1.00 0.00 N ATOM 266 CA PHE A 19 0.247 -3.019 2.318 1.00 0.00 C ATOM 267 C PHE A 19 0.285 -4.406 1.699 1.00 0.00 C ATOM 268 O PHE A 19 0.763 -4.603 0.579 1.00 0.00 O ATOM 269 CB PHE A 19 -1.168 -2.464 2.183 1.00 0.00 C ATOM 270 CG PHE A 19 -1.450 -1.302 3.082 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.014 -0.031 2.748 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.156 -1.482 4.255 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.274 1.041 3.571 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.420 -0.416 5.085 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.976 0.851 4.744 1.00 0.00 C ATOM 0 H PHE A 19 1.119 -2.005 0.700 1.00 0.00 H new ATOM 0 HA PHE A 19 0.529 -3.110 3.367 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.332 -2.159 1.149 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.882 -3.259 2.398 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.464 0.121 1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.504 -2.468 4.524 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.930 2.028 3.300 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.972 -0.567 6.001 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.179 1.689 5.395 1.00 0.00 H new ATOM 285 N SER A 20 -0.332 -5.332 2.406 1.00 0.00 N ATOM 286 CA SER A 20 -0.553 -6.677 1.914 1.00 0.00 C ATOM 287 C SER A 20 -2.060 -6.913 1.803 1.00 0.00 C ATOM 288 O SER A 20 -2.522 -7.821 1.107 1.00 0.00 O ATOM 289 CB SER A 20 0.079 -7.691 2.870 1.00 0.00 C ATOM 290 OG SER A 20 0.520 -7.054 4.062 1.00 0.00 O ATOM 0 H SER A 20 -0.697 -5.171 3.345 1.00 0.00 H new ATOM 0 HA SER A 20 -0.092 -6.799 0.934 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.645 -8.468 3.114 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.921 -8.182 2.382 1.00 0.00 H new ATOM 0 HG SER A 20 0.919 -7.720 4.660 1.00 0.00 H new ATOM 296 N ARG A 21 -2.818 -6.052 2.484 1.00 0.00 N ATOM 297 CA ARG A 21 -4.275 -6.121 2.490 1.00 0.00 C ATOM 298 C ARG A 21 -4.863 -5.086 1.542 1.00 0.00 C ATOM 299 O ARG A 21 -4.640 -3.883 1.708 1.00 0.00 O ATOM 300 CB ARG A 21 -4.826 -5.880 3.903 1.00 0.00 C ATOM 301 CG ARG A 21 -4.282 -6.827 4.967 1.00 0.00 C ATOM 302 CD ARG A 21 -2.964 -6.335 5.556 1.00 0.00 C ATOM 303 NE ARG A 21 -3.146 -5.462 6.721 1.00 0.00 N ATOM 304 CZ ARG A 21 -3.318 -5.908 7.971 1.00 0.00 C ATOM 305 NH1 ARG A 21 -3.365 -7.212 8.217 1.00 0.00 N ATOM 306 NH2 ARG A 21 -3.420 -5.050 8.976 1.00 0.00 N ATOM 0 H ARG A 21 -2.437 -5.290 3.045 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.561 -7.119 2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.599 -4.855 4.197 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.912 -5.971 3.876 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.017 -6.935 5.765 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.137 -7.816 4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.358 -7.194 5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.408 -5.796 4.789 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.141 -4.453 6.569 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.270 -7.879 7.451 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.496 -7.546 9.172 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.367 -4.047 8.798 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.551 -5.393 9.928 1.00 0.00 H new ATOM 320 N SER A 22 -5.606 -5.552 0.549 1.00 0.00 N ATOM 321 CA SER A 22 -6.194 -4.674 -0.453 1.00 0.00 C ATOM 322 C SER A 22 -7.384 -3.897 0.107 1.00 0.00 C ATOM 323 O SER A 22 -7.693 -2.807 -0.359 1.00 0.00 O ATOM 324 CB SER A 22 -6.637 -5.496 -1.661 1.00 0.00 C ATOM 325 OG SER A 22 -6.769 -6.866 -1.317 1.00 0.00 O ATOM 0 H SER A 22 -5.817 -6.541 0.415 1.00 0.00 H new ATOM 0 HA SER A 22 -5.435 -3.952 -0.754 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.588 -5.117 -2.035 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.911 -5.387 -2.467 1.00 0.00 H new ATOM 0 HG SER A 22 -7.055 -7.375 -2.104 1.00 0.00 H new ATOM 331 N ASP A 23 -8.034 -4.451 1.121 1.00 0.00 N ATOM 332 CA ASP A 23 -9.199 -3.804 1.733 1.00 0.00 C ATOM 333 C ASP A 23 -8.737 -2.794 2.773 1.00 0.00 C ATOM 334 O ASP A 23 -9.472 -1.892 3.178 1.00 0.00 O ATOM 335 CB ASP A 23 -10.115 -4.869 2.360 1.00 0.00 C ATOM 336 CG ASP A 23 -10.842 -4.401 3.614 1.00 0.00 C ATOM 337 OD1 ASP A 23 -10.266 -4.502 4.719 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.998 -3.943 3.500 1.00 0.00 O ATOM 0 H ASP A 23 -7.779 -5.345 1.541 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.768 -3.272 0.970 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.852 -5.180 1.620 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.518 -5.748 2.605 1.00 0.00 H new ATOM 343 N HIS A 24 -7.466 -2.895 3.100 1.00 0.00 N ATOM 344 CA HIS A 24 -6.918 -1.980 4.090 1.00 0.00 C ATOM 345 C HIS A 24 -6.251 -0.795 3.428 1.00 0.00 C ATOM 346 O HIS A 24 -6.533 0.348 3.767 1.00 0.00 O ATOM 347 CB HIS A 24 -5.968 -2.695 5.047 1.00 0.00 C ATOM 348 CG HIS A 24 -6.620 -2.993 6.363 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.955 -3.528 7.445 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.903 -2.825 6.759 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.803 -3.681 8.447 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.993 -3.261 8.056 1.00 0.00 N ATOM 0 H HIS A 24 -6.810 -3.574 2.714 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.749 -1.600 4.684 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.627 -3.625 4.592 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.085 -2.077 5.211 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.708 -2.422 6.163 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.564 -4.082 9.421 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.839 -3.261 8.625 1.00 0.00 H new ATOM 361 N LEU A 25 -5.460 -1.059 2.412 1.00 0.00 N ATOM 362 CA LEU A 25 -4.815 0.000 1.656 1.00 0.00 C ATOM 363 C LEU A 25 -5.809 0.728 0.758 1.00 0.00 C ATOM 364 O LEU A 25 -5.636 1.913 0.491 1.00 0.00 O ATOM 365 CB LEU A 25 -3.711 -0.609 0.790 1.00 0.00 C ATOM 366 CG LEU A 25 -3.428 0.114 -0.525 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.255 1.066 -0.360 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.161 -0.891 -1.636 1.00 0.00 C ATOM 0 H LEU A 25 -5.245 -2.001 2.086 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.400 0.721 2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.791 -0.637 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.978 -1.642 0.566 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.306 0.698 -0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.064 1.575 -1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.490 1.803 0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.369 0.504 -0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.961 -0.360 -2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.297 -1.502 -1.374 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.033 -1.532 -1.764 1.00 0.00 H new ATOM 380 N ALA A 26 -6.936 0.098 0.461 1.00 0.00 N ATOM 381 CA ALA A 26 -7.999 0.783 -0.264 1.00 0.00 C ATOM 382 C ALA A 26 -8.670 1.827 0.622 1.00 0.00 C ATOM 383 O ALA A 26 -8.856 2.973 0.213 1.00 0.00 O ATOM 384 CB ALA A 26 -9.028 -0.210 -0.779 1.00 0.00 C ATOM 0 H ALA A 26 -7.138 -0.871 0.706 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.551 1.290 -1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.812 0.324 -1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.545 -0.919 -1.451 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.467 -0.748 0.061 1.00 0.00 H new ATOM 390 N LEU A 27 -8.993 1.440 1.852 1.00 0.00 N ATOM 391 CA LEU A 27 -9.640 2.352 2.791 1.00 0.00 C ATOM 392 C LEU A 27 -8.642 3.373 3.315 1.00 0.00 C ATOM 393 O LEU A 27 -8.977 4.544 3.510 1.00 0.00 O ATOM 394 CB LEU A 27 -10.304 1.579 3.943 1.00 0.00 C ATOM 395 CG LEU A 27 -9.424 1.265 5.163 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.549 2.353 6.221 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.811 -0.079 5.757 1.00 0.00 C ATOM 0 H LEU A 27 -8.819 0.505 2.221 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.426 2.889 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.166 2.152 4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.684 0.637 3.546 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.387 1.226 4.830 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.916 2.106 7.073 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.234 3.308 5.800 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.586 2.425 6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.180 -0.290 6.621 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.855 -0.052 6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.675 -0.860 5.009 1.00 0.00 H new ATOM 409 N HIS A 28 -7.406 2.932 3.483 1.00 0.00 N ATOM 410 CA HIS A 28 -6.328 3.803 3.912 1.00 0.00 C ATOM 411 C HIS A 28 -6.093 4.883 2.859 1.00 0.00 C ATOM 412 O HIS A 28 -5.820 6.039 3.180 1.00 0.00 O ATOM 413 CB HIS A 28 -5.057 2.977 4.148 1.00 0.00 C ATOM 414 CG HIS A 28 -3.785 3.763 4.093 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.238 4.408 5.170 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.976 4.034 3.044 1.00 0.00 C ATOM 417 CE1 HIS A 28 -2.140 5.043 4.744 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.935 4.855 3.451 1.00 0.00 N ATOM 0 H HIS A 28 -7.124 1.964 3.326 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.598 4.289 4.849 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.129 2.494 5.123 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -5.011 2.184 3.402 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.601 4.405 6.123 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.119 3.666 2.039 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.499 5.637 5.379 1.00 0.00 H new ATOM 426 N ARG A 29 -6.231 4.499 1.597 1.00 0.00 N ATOM 427 CA ARG A 29 -6.030 5.421 0.491 1.00 0.00 C ATOM 428 C ARG A 29 -7.245 6.323 0.310 1.00 0.00 C ATOM 429 O ARG A 29 -7.116 7.470 -0.119 1.00 0.00 O ATOM 430 CB ARG A 29 -5.726 4.648 -0.787 1.00 0.00 C ATOM 431 CG ARG A 29 -4.245 4.341 -0.955 1.00 0.00 C ATOM 432 CD ARG A 29 -3.849 4.254 -2.419 1.00 0.00 C ATOM 433 NE ARG A 29 -3.053 5.407 -2.850 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.762 5.668 -4.125 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.205 4.867 -5.087 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.032 6.732 -4.438 1.00 0.00 N ATOM 0 H ARG A 29 -6.482 3.552 1.315 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.176 6.059 0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.287 3.714 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.072 5.224 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.655 5.116 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.010 3.399 -0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.279 3.340 -2.585 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.747 4.186 -3.033 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.702 6.045 -2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.769 4.050 -4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.981 5.068 -6.062 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.692 7.352 -3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.811 6.930 -5.414 1.00 0.00 H new ATOM 450 N LYS A 30 -8.411 5.836 0.728 1.00 0.00 N ATOM 451 CA LYS A 30 -9.621 6.647 0.715 1.00 0.00 C ATOM 452 C LYS A 30 -9.490 7.788 1.715 1.00 0.00 C ATOM 453 O LYS A 30 -9.990 8.887 1.491 1.00 0.00 O ATOM 454 CB LYS A 30 -10.848 5.797 1.053 1.00 0.00 C ATOM 455 CG LYS A 30 -11.688 5.427 -0.158 1.00 0.00 C ATOM 456 CD LYS A 30 -11.812 3.922 -0.294 1.00 0.00 C ATOM 457 CE LYS A 30 -12.731 3.540 -1.441 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.967 2.869 -0.959 1.00 0.00 N ATOM 0 H LYS A 30 -8.541 4.887 1.078 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.751 7.057 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.520 4.884 1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.471 6.340 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.680 5.870 -0.066 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.236 5.841 -1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.826 3.488 -0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.195 3.502 0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.999 4.433 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.201 2.878 -2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.568 2.624 -1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.713 2.003 -0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.486 3.510 -0.325 1.00 0.00 H new ATOM 472 N ARG A 31 -8.745 7.536 2.784 1.00 0.00 N ATOM 473 CA ARG A 31 -8.502 8.544 3.811 1.00 0.00 C ATOM 474 C ARG A 31 -7.591 9.651 3.287 1.00 0.00 C ATOM 475 O ARG A 31 -7.528 10.739 3.858 1.00 0.00 O ATOM 476 CB ARG A 31 -7.884 7.895 5.051 1.00 0.00 C ATOM 477 CG ARG A 31 -8.875 7.069 5.853 1.00 0.00 C ATOM 478 CD ARG A 31 -8.182 6.227 6.918 1.00 0.00 C ATOM 479 NE ARG A 31 -7.749 7.028 8.062 1.00 0.00 N ATOM 480 CZ ARG A 31 -8.577 7.548 8.975 1.00 0.00 C ATOM 481 NH1 ARG A 31 -9.881 7.309 8.913 1.00 0.00 N ATOM 482 NH2 ARG A 31 -8.095 8.281 9.970 1.00 0.00 N ATOM 0 H ARG A 31 -8.296 6.638 2.964 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.459 8.991 4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.055 7.258 4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.468 8.673 5.691 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.599 7.731 6.328 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.432 6.417 5.180 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.861 5.446 7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.318 5.728 6.479 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.750 7.202 8.171 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.258 6.726 8.166 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.507 7.709 9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.091 8.449 10.040 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.728 8.677 10.665 1.00 0.00 H new ATOM 496 N HIS A 32 -6.917 9.371 2.181 1.00 0.00 N ATOM 497 CA HIS A 32 -6.040 10.331 1.546 1.00 0.00 C ATOM 498 C HIS A 32 -6.838 11.273 0.652 1.00 0.00 C ATOM 499 O HIS A 32 -6.586 12.475 0.608 1.00 0.00 O ATOM 500 CB HIS A 32 -5.016 9.595 0.696 1.00 0.00 C ATOM 501 CG HIS A 32 -3.882 8.988 1.456 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.117 9.655 2.387 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.361 7.744 1.369 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.169 8.807 2.820 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.281 7.630 2.230 1.00 0.00 N ATOM 0 H HIS A 32 -6.966 8.471 1.703 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.540 10.912 2.321 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.526 8.806 0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.610 10.290 -0.039 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.730 6.958 0.726 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.415 9.055 3.553 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.695 6.809 2.378 1.00 0.00 H new