USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 5 GLN : amide:sc= 0.915 K(o=2.1,f=0.49) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -171:sc= 1.15 (180deg=1.08) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -128:sc= -0.102 (180deg=-0.191) USER MOD Single : A 9 GLN : amide:sc= -0.45 K(o=-0.45,f=-8.3!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -124:sc= 1.22 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -155:sc= -0.161 (180deg=-0.39) USER MOD Single : A 29 LYS NZ :NH3+ -137:sc= -0.13 (180deg=-0.361) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= 1.27 (180deg=1.2) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.004 -4.093 -1.349 1.00 0.00 N ATOM 25 CA TYR A 3 -1.421 -4.398 -1.143 1.00 0.00 C ATOM 26 C TYR A 3 -2.184 -3.390 -0.282 1.00 0.00 C ATOM 27 O TYR A 3 -1.726 -3.043 0.813 1.00 0.00 O ATOM 28 CB TYR A 3 -1.642 -5.851 -0.699 1.00 0.00 C ATOM 29 CG TYR A 3 -0.802 -6.284 0.490 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.483 -6.835 0.317 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.314 -6.116 1.787 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.257 -7.211 1.436 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.556 -6.504 2.904 1.00 0.00 C ATOM 34 CZ TYR A 3 0.730 -7.050 2.736 1.00 0.00 C ATOM 35 OH TYR A 3 1.454 -7.358 3.842 1.00 0.00 O ATOM 0 HA TYR A 3 -1.872 -4.288 -2.129 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.695 -5.985 -0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.426 -6.511 -1.539 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.879 -6.971 -0.679 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.295 -5.686 1.926 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.247 -7.620 1.298 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.962 -6.383 3.897 1.00 0.00 H new ATOM 0 HH TYR A 3 0.920 -7.178 4.643 1.00 0.00 H new ATOM 45 N CYS A 4 -3.337 -2.917 -0.764 1.00 0.00 N ATOM 46 CA CYS A 4 -4.122 -1.888 -0.086 1.00 0.00 C ATOM 47 C CYS A 4 -5.632 -1.922 -0.413 1.00 0.00 C ATOM 48 O CYS A 4 -6.445 -2.143 0.489 1.00 0.00 O ATOM 49 CB CYS A 4 -3.488 -0.501 -0.328 1.00 0.00 C ATOM 50 SG CYS A 4 -2.387 -0.223 -1.753 1.00 0.00 S ATOM 0 H CYS A 4 -3.751 -3.240 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.085 -2.108 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.305 0.216 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.924 -0.244 0.569 1.00 0.00 H new ATOM 55 N GLN A 5 -6.030 -1.798 -1.685 1.00 0.00 N ATOM 56 CA GLN A 5 -7.429 -1.989 -2.117 1.00 0.00 C ATOM 57 C GLN A 5 -7.855 -3.446 -1.906 1.00 0.00 C ATOM 58 O GLN A 5 -8.873 -3.734 -1.273 1.00 0.00 O ATOM 59 CB GLN A 5 -7.591 -1.537 -3.588 1.00 0.00 C ATOM 60 CG GLN A 5 -8.963 -1.818 -4.243 1.00 0.00 C ATOM 61 CD GLN A 5 -9.120 -3.207 -4.862 1.00 0.00 C ATOM 62 OE1 GLN A 5 -9.714 -4.107 -4.279 1.00 0.00 O ATOM 63 NE2 GLN A 5 -8.397 -3.500 -5.918 1.00 0.00 N ATOM 0 H GLN A 5 -5.395 -1.562 -2.447 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.089 -1.371 -1.509 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.400 -0.465 -3.640 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.821 -2.027 -4.183 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.740 -1.684 -3.491 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.137 -1.071 -5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.897 -2.762 -6.414 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.336 -4.465 -6.242 1.00 0.00 H new ATOM 72 N LYS A 6 -6.962 -4.359 -2.296 1.00 0.00 N ATOM 73 CA LYS A 6 -7.091 -5.818 -2.235 1.00 0.00 C ATOM 74 C LYS A 6 -6.962 -6.401 -0.813 1.00 0.00 C ATOM 75 O LYS A 6 -6.951 -7.616 -0.652 1.00 0.00 O ATOM 76 CB LYS A 6 -6.034 -6.350 -3.224 1.00 0.00 C ATOM 77 CG LYS A 6 -6.273 -7.762 -3.772 1.00 0.00 C ATOM 78 CD LYS A 6 -5.556 -7.903 -5.127 1.00 0.00 C ATOM 79 CE LYS A 6 -5.815 -9.253 -5.797 1.00 0.00 C ATOM 80 NZ LYS A 6 -4.981 -10.331 -5.228 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.065 -4.078 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.095 -6.137 -2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.975 -5.661 -4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.063 -6.334 -2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.899 -8.507 -3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.341 -7.944 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.884 -7.104 -5.792 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.483 -7.775 -4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.867 -9.515 -5.687 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.617 -9.169 -6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.192 -11.226 -5.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.976 -10.096 -5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.187 -10.431 -4.214 1.00 0.00 H new ATOM 94 N TRP A 7 -6.834 -5.546 0.216 1.00 0.00 N ATOM 95 CA TRP A 7 -6.560 -5.955 1.607 1.00 0.00 C ATOM 96 C TRP A 7 -7.085 -4.939 2.652 1.00 0.00 C ATOM 97 O TRP A 7 -6.587 -4.874 3.772 1.00 0.00 O ATOM 98 CB TRP A 7 -5.046 -6.192 1.725 1.00 0.00 C ATOM 99 CG TRP A 7 -4.603 -7.120 2.815 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.056 -6.777 4.005 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.842 -8.558 2.902 1.00 0.00 C ATOM 102 NE1 TRP A 7 -3.779 -7.916 4.735 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.260 -9.042 4.109 1.00 0.00 C ATOM 104 CE3 TRP A 7 -5.497 -9.502 2.081 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.243 -10.402 4.442 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -5.487 -10.874 2.406 1.00 0.00 C ATOM 107 CH2 TRP A 7 -4.839 -11.322 3.569 1.00 0.00 C ATOM 0 H TRP A 7 -6.919 -4.536 0.104 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.103 -6.873 1.833 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.686 -6.584 0.774 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.560 -5.228 1.877 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.865 -5.766 4.334 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.281 -7.921 5.625 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.012 -9.169 1.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.778 -10.737 5.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.980 -11.584 1.758 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.800 -12.378 3.791 1.00 0.00 H new ATOM 118 N MET A 8 -8.101 -4.136 2.302 1.00 0.00 N ATOM 119 CA MET A 8 -8.812 -3.223 3.219 1.00 0.00 C ATOM 120 C MET A 8 -7.894 -2.292 4.041 1.00 0.00 C ATOM 121 O MET A 8 -7.784 -2.412 5.258 1.00 0.00 O ATOM 122 CB MET A 8 -9.783 -4.007 4.126 1.00 0.00 C ATOM 123 CG MET A 8 -10.928 -4.689 3.369 1.00 0.00 C ATOM 124 SD MET A 8 -11.801 -5.948 4.337 1.00 0.00 S ATOM 125 CE MET A 8 -12.574 -4.990 5.667 1.00 0.00 C ATOM 0 H MET A 8 -8.463 -4.100 1.349 1.00 0.00 H new ATOM 0 HA MET A 8 -9.385 -2.552 2.579 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.222 -4.764 4.674 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.204 -3.325 4.865 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.642 -3.930 3.050 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.529 -5.151 2.466 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.319 -5.433 6.630 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.212 -3.962 5.633 1.00 0.00 H new ATOM 0 HE3 MET A 8 -13.656 -4.998 5.539 1.00 0.00 H new ATOM 135 N GLN A 9 -7.212 -1.362 3.371 1.00 0.00 N ATOM 136 CA GLN A 9 -6.157 -0.483 3.913 1.00 0.00 C ATOM 137 C GLN A 9 -6.527 0.567 4.999 1.00 0.00 C ATOM 138 O GLN A 9 -5.964 1.662 4.976 1.00 0.00 O ATOM 139 CB GLN A 9 -5.466 0.196 2.721 1.00 0.00 C ATOM 140 CG GLN A 9 -6.415 1.105 1.906 1.00 0.00 C ATOM 141 CD GLN A 9 -5.683 1.986 0.906 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.046 2.069 -0.257 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.591 2.603 1.290 1.00 0.00 N ATOM 0 H GLN A 9 -7.385 -1.187 2.381 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.513 -1.152 4.483 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.628 0.790 3.085 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.053 -0.569 2.064 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.136 0.484 1.375 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.981 1.736 2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.283 2.538 2.260 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.050 3.148 0.619 1.00 0.00 H new ATOM 152 N THR A 10 -7.478 0.313 5.904 1.00 0.00 N ATOM 153 CA THR A 10 -7.882 1.226 7.002 1.00 0.00 C ATOM 154 C THR A 10 -8.045 2.679 6.531 1.00 0.00 C ATOM 155 O THR A 10 -7.238 3.552 6.872 1.00 0.00 O ATOM 156 CB THR A 10 -6.933 1.146 8.211 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.599 -0.178 8.549 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.612 1.705 9.452 1.00 0.00 C ATOM 0 H THR A 10 -8.010 -0.557 5.901 1.00 0.00 H new ATOM 0 HA THR A 10 -8.862 0.877 7.329 1.00 0.00 H new ATOM 0 HB THR A 10 -6.045 1.707 7.920 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.994 -0.176 9.320 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.930 1.642 10.300 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.883 2.747 9.281 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.511 1.127 9.666 1.00 0.00 H new ATOM 166 N CYS A 11 -8.925 2.879 5.548 1.00 0.00 N ATOM 167 CA CYS A 11 -8.948 4.076 4.709 1.00 0.00 C ATOM 168 C CYS A 11 -9.587 5.271 5.431 1.00 0.00 C ATOM 169 O CYS A 11 -10.778 5.547 5.294 1.00 0.00 O ATOM 170 CB CYS A 11 -9.564 3.742 3.345 1.00 0.00 C ATOM 171 SG CYS A 11 -8.872 4.703 1.975 1.00 0.00 S ATOM 0 H CYS A 11 -9.651 2.204 5.310 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.928 4.405 4.512 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.419 2.681 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.639 3.914 3.391 1.00 0.00 H new ATOM 176 N ASP A 12 -8.797 5.894 6.302 1.00 0.00 N ATOM 177 CA ASP A 12 -9.085 7.163 6.970 1.00 0.00 C ATOM 178 C ASP A 12 -8.987 8.386 6.038 1.00 0.00 C ATOM 179 O ASP A 12 -8.415 8.289 4.953 1.00 0.00 O ATOM 180 CB ASP A 12 -8.181 7.278 8.214 1.00 0.00 C ATOM 181 CG ASP A 12 -8.539 6.247 9.293 1.00 0.00 C ATOM 182 OD1 ASP A 12 -9.748 6.034 9.547 1.00 0.00 O ATOM 183 OD2 ASP A 12 -7.624 5.614 9.867 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.893 5.509 6.576 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.129 7.162 7.284 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.141 7.144 7.918 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.267 8.281 8.631 1.00 0.00 H new ATOM 188 N SER A 13 -9.488 9.550 6.470 1.00 0.00 N ATOM 189 CA SER A 13 -9.537 10.793 5.668 1.00 0.00 C ATOM 190 C SER A 13 -8.239 11.157 4.922 1.00 0.00 C ATOM 191 O SER A 13 -8.290 11.579 3.764 1.00 0.00 O ATOM 192 CB SER A 13 -9.996 11.941 6.582 1.00 0.00 C ATOM 193 OG SER A 13 -9.639 13.237 6.128 1.00 0.00 O ATOM 0 H SER A 13 -9.880 9.663 7.405 1.00 0.00 H new ATOM 0 HA SER A 13 -10.250 10.616 4.862 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.080 11.893 6.687 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.573 11.789 7.575 1.00 0.00 H new ATOM 0 HG SER A 13 -9.130 13.699 6.826 1.00 0.00 H new ATOM 199 N GLU A 14 -7.079 10.976 5.558 1.00 0.00 N ATOM 200 CA GLU A 14 -5.756 11.328 5.018 1.00 0.00 C ATOM 201 C GLU A 14 -4.978 10.120 4.461 1.00 0.00 C ATOM 202 O GLU A 14 -3.766 10.199 4.238 1.00 0.00 O ATOM 203 CB GLU A 14 -4.933 12.061 6.096 1.00 0.00 C ATOM 204 CG GLU A 14 -5.628 13.312 6.661 1.00 0.00 C ATOM 205 CD GLU A 14 -6.759 13.010 7.656 1.00 0.00 C ATOM 206 OE1 GLU A 14 -6.805 11.910 8.253 1.00 0.00 O ATOM 207 OE2 GLU A 14 -7.657 13.871 7.818 1.00 0.00 O1- ATOM 0 H GLU A 14 -7.029 10.568 6.492 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.925 11.989 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.726 11.371 6.914 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.972 12.351 5.672 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.883 13.936 7.154 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.034 13.894 5.833 1.00 0.00 H new ATOM 214 N ARG A 15 -5.617 8.949 4.333 1.00 0.00 N ATOM 215 CA ARG A 15 -4.910 7.700 4.028 1.00 0.00 C ATOM 216 C ARG A 15 -4.665 7.568 2.524 1.00 0.00 C ATOM 217 O ARG A 15 -5.618 7.557 1.747 1.00 0.00 O ATOM 218 CB ARG A 15 -5.673 6.513 4.645 1.00 0.00 C ATOM 219 CG ARG A 15 -4.718 5.369 5.016 1.00 0.00 C ATOM 220 CD ARG A 15 -4.472 4.476 3.783 1.00 0.00 C ATOM 221 NE ARG A 15 -3.097 3.954 3.908 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.684 3.142 4.869 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.482 2.529 5.684 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.425 2.907 5.058 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.626 8.842 4.437 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.919 7.707 4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.209 6.845 5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.420 6.151 3.939 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.773 5.774 5.378 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.142 4.777 5.827 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.194 3.660 3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.587 5.047 2.862 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.416 4.239 3.204 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.491 2.660 5.605 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.102 1.915 6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.728 3.351 4.460 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.130 2.278 5.805 1.00 0.00 H new ATOM 238 N LYS A 16 -3.406 7.362 2.107 1.00 0.00 N ATOM 239 CA LYS A 16 -3.001 7.175 0.697 1.00 0.00 C ATOM 240 C LYS A 16 -3.694 5.987 0.021 1.00 0.00 C ATOM 241 O LYS A 16 -3.295 4.835 0.202 1.00 0.00 O ATOM 242 CB LYS A 16 -1.468 7.120 0.543 1.00 0.00 C ATOM 243 CG LYS A 16 -0.714 6.125 1.453 1.00 0.00 C ATOM 244 CD LYS A 16 0.630 5.697 0.845 1.00 0.00 C ATOM 245 CE LYS A 16 0.436 4.676 -0.287 1.00 0.00 C ATOM 246 NZ LYS A 16 1.698 4.428 -1.022 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.619 7.319 2.754 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.348 8.060 0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.239 6.874 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.071 8.118 0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.542 6.583 2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.334 5.244 1.620 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.152 6.573 0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.261 5.265 1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.066 3.738 0.128 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.323 5.040 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.529 3.734 -1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.038 5.318 -1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.415 4.057 -0.366 1.00 0.00 H new ATOM 260 N CYS A 17 -4.743 6.263 -0.752 1.00 0.00 N ATOM 261 CA CYS A 17 -5.506 5.228 -1.445 1.00 0.00 C ATOM 262 C CYS A 17 -4.664 4.526 -2.527 1.00 0.00 C ATOM 263 O CYS A 17 -3.936 5.176 -3.279 1.00 0.00 O ATOM 264 CB CYS A 17 -6.792 5.820 -2.028 1.00 0.00 C ATOM 265 SG CYS A 17 -7.761 4.634 -3.005 1.00 0.00 S ATOM 0 H CYS A 17 -5.087 7.209 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.780 4.464 -0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.410 6.198 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.537 6.673 -2.657 1.00 0.00 H new ATOM 270 N CYS A 18 -4.846 3.207 -2.639 1.00 0.00 N ATOM 271 CA CYS A 18 -4.142 2.293 -3.547 1.00 0.00 C ATOM 272 C CYS A 18 -4.324 2.600 -5.046 1.00 0.00 C ATOM 273 O CYS A 18 -3.480 2.249 -5.869 1.00 0.00 O ATOM 274 CB CYS A 18 -4.712 0.895 -3.269 1.00 0.00 C ATOM 275 SG CYS A 18 -3.556 -0.485 -3.394 1.00 0.00 S ATOM 0 H CYS A 18 -5.531 2.717 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.073 2.391 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.138 0.894 -2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.533 0.717 -3.964 1.00 0.00 H new ATOM 280 N GLU A 19 -5.468 3.189 -5.409 1.00 0.00 N ATOM 281 CA GLU A 19 -5.924 3.350 -6.799 1.00 0.00 C ATOM 282 C GLU A 19 -6.508 4.742 -7.102 1.00 0.00 C ATOM 283 O GLU A 19 -6.537 5.148 -8.263 1.00 0.00 O ATOM 284 CB GLU A 19 -7.003 2.291 -7.099 1.00 0.00 C ATOM 285 CG GLU A 19 -6.528 0.830 -7.057 1.00 0.00 C ATOM 286 CD GLU A 19 -7.644 -0.173 -7.395 1.00 0.00 C ATOM 287 OE1 GLU A 19 -7.374 -1.396 -7.436 1.00 0.00 O ATOM 288 OE2 GLU A 19 -8.794 0.217 -7.679 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.121 3.578 -4.729 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.045 3.227 -7.431 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.814 2.411 -6.381 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.419 2.491 -8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.705 0.701 -7.760 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.137 0.609 -6.064 1.00 0.00 H new ATOM 295 N GLY A 20 -6.990 5.473 -6.092 1.00 0.00 N ATOM 296 CA GLY A 20 -7.881 6.625 -6.264 1.00 0.00 C ATOM 297 C GLY A 20 -9.340 6.183 -6.405 1.00 0.00 C ATOM 298 O GLY A 20 -9.881 6.157 -7.509 1.00 0.00 O ATOM 0 H GLY A 20 -6.768 5.278 -5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.782 7.295 -5.410 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.583 7.190 -7.147 1.00 0.00 H new ATOM 302 N MET A 21 -9.944 5.759 -5.292 1.00 0.00 N ATOM 303 CA MET A 21 -11.275 5.143 -5.198 1.00 0.00 C ATOM 304 C MET A 21 -12.013 5.622 -3.934 1.00 0.00 C ATOM 305 O MET A 21 -11.457 6.385 -3.139 1.00 0.00 O ATOM 306 CB MET A 21 -11.151 3.607 -5.190 1.00 0.00 C ATOM 307 CG MET A 21 -10.565 2.993 -6.460 1.00 0.00 C ATOM 308 SD MET A 21 -11.645 3.026 -7.912 1.00 0.00 S ATOM 309 CE MET A 21 -10.328 2.988 -9.156 1.00 0.00 C ATOM 0 H MET A 21 -9.494 5.840 -4.380 1.00 0.00 H new ATOM 0 HA MET A 21 -11.855 5.448 -6.069 1.00 0.00 H new ATOM 0 HB2 MET A 21 -10.529 3.314 -4.344 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.140 3.180 -5.022 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.642 3.518 -6.704 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.297 1.957 -6.252 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.690 3.434 -10.083 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.469 3.552 -8.793 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.032 1.955 -9.342 1.00 0.00 H new ATOM 319 N VAL A 22 -13.256 5.175 -3.729 1.00 0.00 N ATOM 320 CA VAL A 22 -14.055 5.470 -2.524 1.00 0.00 C ATOM 321 C VAL A 22 -13.333 4.919 -1.288 1.00 0.00 C ATOM 322 O VAL A 22 -13.050 3.725 -1.242 1.00 0.00 O ATOM 323 CB VAL A 22 -15.458 4.840 -2.660 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.275 4.938 -1.367 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.253 5.546 -3.765 1.00 0.00 C ATOM 0 H VAL A 22 -13.748 4.588 -4.403 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.170 6.548 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.297 3.789 -2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.252 4.480 -1.519 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.751 4.418 -0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.404 5.986 -1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -17.240 5.092 -3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.360 6.602 -3.518 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.725 5.447 -4.713 1.00 0.00 H new ATOM 335 N CYS A 23 -13.088 5.780 -0.291 1.00 0.00 N ATOM 336 CA CYS A 23 -12.207 5.544 0.862 1.00 0.00 C ATOM 337 C CYS A 23 -12.968 5.710 2.193 1.00 0.00 C ATOM 338 O CYS A 23 -13.174 6.839 2.646 1.00 0.00 O ATOM 339 CB CYS A 23 -11.017 6.508 0.731 1.00 0.00 C ATOM 340 SG CYS A 23 -9.784 6.516 2.066 1.00 0.00 S ATOM 0 H CYS A 23 -13.519 6.704 -0.265 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.842 4.517 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.500 6.278 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.413 7.519 0.635 1.00 0.00 H new ATOM 345 N ARG A 24 -13.504 4.603 2.734 1.00 0.00 N ATOM 346 CA ARG A 24 -14.266 4.512 4.002 1.00 0.00 C ATOM 347 C ARG A 24 -14.087 3.118 4.610 1.00 0.00 C ATOM 348 O ARG A 24 -14.576 2.150 4.035 1.00 0.00 O ATOM 349 CB ARG A 24 -15.780 4.761 3.804 1.00 0.00 C ATOM 350 CG ARG A 24 -16.205 6.181 3.388 1.00 0.00 C ATOM 351 CD ARG A 24 -16.264 6.223 1.850 1.00 0.00 C ATOM 352 NE ARG A 24 -16.764 7.556 1.496 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.888 7.785 0.841 1.00 0.00 C ATOM 354 NH1 ARG A 24 -18.614 6.837 0.333 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.315 8.997 0.685 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.415 3.695 2.277 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.875 5.286 4.662 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.142 4.064 3.049 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.289 4.514 4.736 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.177 6.429 3.814 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.495 6.918 3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.279 6.049 1.418 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.923 5.445 1.464 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.205 8.362 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.324 5.864 0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.475 7.065 -0.165 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.783 9.778 1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.183 9.171 0.179 1.00 0.00 H new ATOM 369 N LEU A 25 -13.311 2.992 5.692 1.00 0.00 N ATOM 370 CA LEU A 25 -12.673 1.765 6.233 1.00 0.00 C ATOM 371 C LEU A 25 -11.717 1.060 5.249 1.00 0.00 C ATOM 372 O LEU A 25 -10.655 0.576 5.631 1.00 0.00 O ATOM 373 CB LEU A 25 -13.706 0.765 6.796 1.00 0.00 C ATOM 374 CG LEU A 25 -14.412 1.194 8.097 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.558 2.181 7.864 1.00 0.00 C ATOM 376 CD2 LEU A 25 -15.003 -0.043 8.778 1.00 0.00 C ATOM 0 H LEU A 25 -13.089 3.806 6.266 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.055 2.124 7.056 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.465 0.588 6.034 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.204 -0.186 6.973 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.658 1.686 8.711 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.013 2.443 8.819 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.171 3.082 7.387 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -16.308 1.723 7.219 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.504 0.253 9.699 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -15.722 -0.517 8.110 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.204 -0.747 9.010 1.00 0.00 H new ATOM 388 N TRP A 26 -12.007 1.105 3.958 1.00 0.00 N ATOM 389 CA TRP A 26 -11.241 0.541 2.859 1.00 0.00 C ATOM 390 C TRP A 26 -11.264 1.470 1.646 1.00 0.00 C ATOM 391 O TRP A 26 -12.172 2.290 1.535 1.00 0.00 O ATOM 392 CB TRP A 26 -11.753 -0.873 2.546 1.00 0.00 C ATOM 393 CG TRP A 26 -13.203 -1.175 2.840 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.631 -1.803 3.960 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.425 -0.643 2.219 1.00 0.00 C ATOM 396 NE1 TRP A 26 -15.008 -1.850 3.990 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.552 -1.121 2.957 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.708 0.223 1.137 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.875 -0.818 2.602 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -16.032 0.554 0.783 1.00 0.00 C ATOM 401 CH2 TRP A 26 -17.117 0.024 1.504 1.00 0.00 C ATOM 0 H TRP A 26 -12.850 1.574 3.626 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.194 0.451 3.148 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.578 -1.067 1.488 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -11.143 -1.582 3.105 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.984 -2.210 4.723 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.553 -2.358 4.687 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.890 0.641 0.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.699 -1.228 3.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.214 1.219 -0.048 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -18.130 0.263 1.215 1.00 0.00 H new ATOM 412 N CYS A 27 -10.286 1.358 0.741 1.00 0.00 N ATOM 413 CA CYS A 27 -10.379 1.997 -0.572 1.00 0.00 C ATOM 414 C CYS A 27 -10.834 0.940 -1.580 1.00 0.00 C ATOM 415 O CYS A 27 -10.154 -0.081 -1.683 1.00 0.00 O ATOM 416 CB CYS A 27 -9.073 2.694 -0.976 1.00 0.00 C ATOM 417 SG CYS A 27 -9.413 4.212 -1.902 1.00 0.00 S ATOM 0 H CYS A 27 -9.425 0.833 0.894 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.115 2.800 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.491 2.929 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.469 2.020 -1.583 1.00 0.00 H new ATOM 422 N LYS A 28 -11.999 1.101 -2.227 1.00 0.00 N ATOM 423 CA LYS A 28 -12.629 0.015 -3.007 1.00 0.00 C ATOM 424 C LYS A 28 -13.156 0.385 -4.395 1.00 0.00 C ATOM 425 O LYS A 28 -13.712 1.450 -4.645 1.00 0.00 O ATOM 426 CB LYS A 28 -13.700 -0.718 -2.187 1.00 0.00 C ATOM 427 CG LYS A 28 -13.158 -1.667 -1.101 1.00 0.00 C ATOM 428 CD LYS A 28 -12.313 -2.837 -1.632 1.00 0.00 C ATOM 429 CE LYS A 28 -12.131 -3.908 -0.549 1.00 0.00 C ATOM 430 NZ LYS A 28 -11.346 -5.053 -1.063 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.528 1.973 -2.227 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.798 -0.659 -3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.342 0.024 -1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.327 -1.292 -2.869 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.554 -1.089 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.999 -2.071 -0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.796 -3.274 -2.506 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.339 -2.471 -1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.627 -3.475 0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.106 -4.255 -0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.365 -5.827 -0.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.758 -5.382 -1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.362 -4.756 -1.223 1.00 0.00 H new ATOM 444 N LYS A 29 -12.947 -0.572 -5.301 1.00 0.00 N ATOM 445 CA LYS A 29 -12.955 -0.459 -6.763 1.00 0.00 C ATOM 446 C LYS A 29 -14.372 -0.404 -7.353 1.00 0.00 C ATOM 447 O LYS A 29 -14.897 -1.411 -7.839 1.00 0.00 O ATOM 448 CB LYS A 29 -12.112 -1.644 -7.270 1.00 0.00 C ATOM 449 CG LYS A 29 -11.693 -1.574 -8.743 1.00 0.00 C ATOM 450 CD LYS A 29 -10.824 -2.808 -9.066 1.00 0.00 C ATOM 451 CE LYS A 29 -9.820 -2.589 -10.200 1.00 0.00 C ATOM 452 NZ LYS A 29 -8.846 -1.529 -9.858 1.00 0.00 N1+ ATOM 0 H LYS A 29 -12.751 -1.529 -5.006 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.524 0.486 -7.094 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.213 -1.716 -6.658 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.678 -2.563 -7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.573 -1.552 -9.386 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.135 -0.657 -8.935 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.282 -3.102 -8.167 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.477 -3.640 -9.330 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.291 -3.520 -10.405 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.352 -2.317 -11.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.701 -0.911 -10.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.210 -0.966 -9.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.941 -1.964 -9.588 1.00 0.00 H new ATOM 466 N LYS A 30 -15.003 0.775 -7.300 1.00 0.00 N ATOM 467 CA LYS A 30 -16.299 1.044 -7.959 1.00 0.00 C ATOM 468 C LYS A 30 -16.190 1.567 -9.400 1.00 0.00 C ATOM 469 O LYS A 30 -17.226 1.830 -10.005 1.00 0.00 O ATOM 470 CB LYS A 30 -17.159 1.992 -7.104 1.00 0.00 C ATOM 471 CG LYS A 30 -16.680 3.453 -7.077 1.00 0.00 C ATOM 472 CD LYS A 30 -17.841 4.460 -7.065 1.00 0.00 C ATOM 473 CE LYS A 30 -18.296 4.910 -8.464 1.00 0.00 C ATOM 474 NZ LYS A 30 -18.989 3.871 -9.266 1.00 0.00 N1+ ATOM 0 H LYS A 30 -14.630 1.580 -6.796 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.787 0.072 -8.039 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.183 1.967 -7.478 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.184 1.614 -6.082 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.059 3.611 -6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.051 3.641 -7.947 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.689 4.015 -6.545 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.541 5.338 -6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.962 5.766 -8.354 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -17.423 5.254 -9.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.504 4.323 -10.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.289 3.205 -9.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.661 3.356 -8.661 1.00 0.00 H new ATOM 488 N LEU A 31 -14.985 1.852 -9.901 1.00 0.00 N ATOM 489 CA LEU A 31 -14.777 2.415 -11.240 1.00 0.00 C ATOM 490 C LEU A 31 -14.846 1.329 -12.322 1.00 0.00 C ATOM 491 O LEU A 31 -14.076 0.367 -12.289 1.00 0.00 O ATOM 492 CB LEU A 31 -13.444 3.181 -11.258 1.00 0.00 C ATOM 493 CG LEU A 31 -13.169 3.928 -12.581 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.428 5.237 -12.307 1.00 0.00 C ATOM 495 CD2 LEU A 31 -12.302 3.112 -13.544 1.00 0.00 C ATOM 0 H LEU A 31 -14.119 1.698 -9.385 1.00 0.00 H new ATOM 0 HA LEU A 31 -15.580 3.115 -11.471 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.438 3.900 -10.439 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.631 2.479 -11.072 1.00 0.00 H new ATOM 0 HG LEU A 31 -14.143 4.107 -13.036 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.241 5.753 -13.249 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -13.035 5.870 -11.661 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -11.479 5.022 -11.816 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.138 3.682 -14.458 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.342 2.895 -13.075 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.807 2.177 -13.785 1.00 0.00 H new