USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 23 MET CE :methyl -165:sc= -0.126 (180deg=-0.443) USER MOD Set 1.2: A 27 SER OG : rot 132:sc= -0.984 USER MOD Single : A 1 GLU N :NH3+ 134:sc= 0.0573 (180deg=0) USER MOD Single : A 2 GLN : amide:sc=-0.00593 X(o=-0.0059,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 27:sc= -0.033 USER MOD Single : A 16 SER OG : rot 107:sc= 0.0982 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.027 -0.029 -24.101 1.00 0.00 N ATOM 2 CA GLU A 1 4.306 -1.158 -23.456 1.00 0.00 C ATOM 3 C GLU A 1 4.403 -1.078 -21.935 1.00 0.00 C ATOM 4 O GLU A 1 5.339 -0.490 -21.393 1.00 0.00 O ATOM 5 CB GLU A 1 4.912 -2.472 -23.954 1.00 0.00 C ATOM 6 CG GLU A 1 4.224 -3.029 -25.189 1.00 0.00 C ATOM 7 CD GLU A 1 3.062 -3.940 -24.848 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.390 -3.687 -23.825 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.823 -4.906 -25.602 1.00 0.00 O ATOM 0 H1 GLU A 1 5.610 -0.391 -24.882 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.338 0.656 -24.472 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.638 0.438 -23.401 1.00 0.00 H new ATOM 0 HA GLU A 1 3.250 -1.106 -23.721 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.967 -2.315 -24.176 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.861 -3.212 -23.155 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.865 -2.204 -25.804 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.950 -3.580 -25.787 1.00 0.00 H new ATOM 18 N GLN A 2 3.430 -1.673 -21.253 1.00 0.00 N ATOM 19 CA GLN A 2 3.405 -1.669 -19.795 1.00 0.00 C ATOM 20 C GLN A 2 2.329 -2.611 -19.267 1.00 0.00 C ATOM 21 O GLN A 2 1.359 -2.915 -19.962 1.00 0.00 O ATOM 22 CB GLN A 2 3.161 -0.252 -19.271 1.00 0.00 C ATOM 23 CG GLN A 2 1.947 0.424 -19.889 1.00 0.00 C ATOM 24 CD GLN A 2 0.798 0.565 -18.909 1.00 0.00 C ATOM 25 OE1 GLN A 2 -0.256 -0.046 -19.078 1.00 0.00 O ATOM 26 NE2 GLN A 2 0.996 1.379 -17.879 1.00 0.00 N ATOM 0 H GLN A 2 2.648 -2.164 -21.687 1.00 0.00 H new ATOM 0 HA GLN A 2 4.374 -2.018 -19.439 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.034 -0.290 -18.189 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.044 0.356 -19.467 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.232 1.411 -20.254 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.615 -0.152 -20.753 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.886 1.866 -17.778 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.258 1.517 -17.189 1.00 0.00 H new ATOM 35 N ALA A 3 2.506 -3.071 -18.032 1.00 0.00 N ATOM 36 CA ALA A 3 1.549 -3.979 -17.411 1.00 0.00 C ATOM 37 C ALA A 3 0.305 -3.227 -16.942 1.00 0.00 C ATOM 38 O ALA A 3 0.402 -2.111 -16.431 1.00 0.00 O ATOM 39 CB ALA A 3 2.196 -4.712 -16.246 1.00 0.00 C ATOM 0 H ALA A 3 3.303 -2.830 -17.443 1.00 0.00 H new ATOM 0 HA ALA A 3 1.240 -4.710 -18.158 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.470 -5.386 -15.792 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.049 -5.287 -16.606 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.533 -3.989 -15.503 1.00 0.00 H new ATOM 45 N PRO A 4 -0.886 -3.830 -17.108 1.00 0.00 N ATOM 46 CA PRO A 4 -2.147 -3.206 -16.699 1.00 0.00 C ATOM 47 C PRO A 4 -2.333 -3.214 -15.184 1.00 0.00 C ATOM 48 O PRO A 4 -2.732 -2.211 -14.593 1.00 0.00 O ATOM 49 CB PRO A 4 -3.205 -4.080 -17.372 1.00 0.00 C ATOM 50 CG PRO A 4 -2.564 -5.418 -17.496 1.00 0.00 C ATOM 51 CD PRO A 4 -1.096 -5.161 -17.709 1.00 0.00 C ATOM 0 HA PRO A 4 -2.196 -2.155 -16.985 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.116 -4.131 -16.775 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.485 -3.683 -18.348 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.729 -6.014 -16.598 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.987 -5.977 -18.331 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.482 -5.921 -17.226 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.837 -5.168 -18.768 1.00 0.00 H new ATOM 59 N GLY A 5 -2.042 -4.353 -14.564 1.00 0.00 N ATOM 60 CA GLY A 5 -2.184 -4.470 -13.124 1.00 0.00 C ATOM 61 C GLY A 5 -3.632 -4.413 -12.677 1.00 0.00 C ATOM 62 O GLY A 5 -4.041 -3.471 -11.999 1.00 0.00 O ATOM 0 H GLY A 5 -1.711 -5.196 -15.032 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.742 -5.410 -12.794 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.626 -3.668 -12.641 1.00 0.00 H new ATOM 66 N THR A 6 -4.407 -5.423 -13.058 1.00 0.00 N ATOM 67 CA THR A 6 -5.818 -5.484 -12.691 1.00 0.00 C ATOM 68 C THR A 6 -6.098 -6.695 -11.807 1.00 0.00 C ATOM 69 O THR A 6 -5.886 -7.836 -12.215 1.00 0.00 O ATOM 70 CB THR A 6 -6.690 -5.542 -13.946 1.00 0.00 C ATOM 71 OG1 THR A 6 -6.119 -4.773 -14.990 1.00 0.00 O ATOM 72 CG2 THR A 6 -8.098 -5.038 -13.721 1.00 0.00 C ATOM 0 H THR A 6 -4.083 -6.210 -13.620 1.00 0.00 H new ATOM 0 HA THR A 6 -6.061 -4.582 -12.129 1.00 0.00 H new ATOM 0 HB THR A 6 -6.739 -6.597 -14.215 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.691 -4.824 -15.784 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.662 -5.107 -14.651 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.584 -5.644 -12.956 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.064 -3.999 -13.393 1.00 0.00 H new ATOM 80 N ALA A 7 -6.575 -6.437 -10.593 1.00 0.00 N ATOM 81 CA ALA A 7 -6.883 -7.509 -9.653 1.00 0.00 C ATOM 82 C ALA A 7 -8.209 -7.251 -8.940 1.00 0.00 C ATOM 83 O ALA A 7 -8.658 -6.108 -8.843 1.00 0.00 O ATOM 84 CB ALA A 7 -5.758 -7.659 -8.640 1.00 0.00 C ATOM 0 H ALA A 7 -6.756 -5.498 -10.238 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.978 -8.437 -10.216 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.000 -8.462 -7.944 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.830 -7.896 -9.160 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.637 -6.726 -8.090 1.00 0.00 H new ATOM 90 N PRO A 8 -8.855 -8.314 -8.429 1.00 0.00 N ATOM 91 CA PRO A 8 -10.135 -8.202 -7.721 1.00 0.00 C ATOM 92 C PRO A 8 -9.999 -7.452 -6.398 1.00 0.00 C ATOM 93 O PRO A 8 -10.169 -8.029 -5.323 1.00 0.00 O ATOM 94 CB PRO A 8 -10.552 -9.661 -7.473 1.00 0.00 C ATOM 95 CG PRO A 8 -9.671 -10.482 -8.353 1.00 0.00 C ATOM 96 CD PRO A 8 -8.395 -9.708 -8.499 1.00 0.00 C ATOM 0 HA PRO A 8 -10.866 -7.636 -8.298 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.424 -9.933 -6.425 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.603 -9.815 -7.716 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.485 -11.462 -7.913 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.138 -10.651 -9.323 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.686 -9.941 -7.704 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.896 -9.923 -9.444 1.00 0.00 H new ATOM 104 N CYS A 9 -9.690 -6.163 -6.485 1.00 0.00 N ATOM 105 CA CYS A 9 -9.532 -5.334 -5.300 1.00 0.00 C ATOM 106 C CYS A 9 -9.626 -3.854 -5.656 1.00 0.00 C ATOM 107 O CYS A 9 -8.748 -3.308 -6.324 1.00 0.00 O ATOM 108 CB CYS A 9 -8.191 -5.628 -4.621 1.00 0.00 C ATOM 109 SG CYS A 9 -8.328 -6.022 -2.847 1.00 0.00 S ATOM 0 H CYS A 9 -9.544 -5.671 -7.366 1.00 0.00 H new ATOM 0 HA CYS A 9 -10.339 -5.573 -4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.712 -6.463 -5.132 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.538 -4.764 -4.741 1.00 0.00 H new ATOM 114 N SER A 10 -10.697 -3.210 -5.205 1.00 0.00 N ATOM 115 CA SER A 10 -10.906 -1.792 -5.475 1.00 0.00 C ATOM 116 C SER A 10 -11.812 -1.164 -4.421 1.00 0.00 C ATOM 117 O SER A 10 -13.037 -1.213 -4.531 1.00 0.00 O ATOM 118 CB SER A 10 -11.514 -1.600 -6.866 1.00 0.00 C ATOM 119 OG SER A 10 -11.303 -0.282 -7.338 1.00 0.00 O ATOM 0 H SER A 10 -11.434 -3.647 -4.651 1.00 0.00 H new ATOM 0 HA SER A 10 -9.937 -1.295 -5.437 1.00 0.00 H new ATOM 0 HB2 SER A 10 -11.072 -2.314 -7.561 1.00 0.00 H new ATOM 0 HB3 SER A 10 -12.583 -1.810 -6.831 1.00 0.00 H new ATOM 0 HG SER A 10 -11.700 -0.186 -8.229 1.00 0.00 H new ATOM 125 N ARG A 11 -11.200 -0.575 -3.399 1.00 0.00 N ATOM 126 CA ARG A 11 -11.950 0.064 -2.325 1.00 0.00 C ATOM 127 C ARG A 11 -11.051 0.990 -1.512 1.00 0.00 C ATOM 128 O ARG A 11 -11.216 2.209 -1.534 1.00 0.00 O ATOM 129 CB ARG A 11 -12.577 -0.991 -1.411 1.00 0.00 C ATOM 130 CG ARG A 11 -13.904 -0.561 -0.808 1.00 0.00 C ATOM 131 CD ARG A 11 -14.768 -1.759 -0.449 1.00 0.00 C ATOM 132 NE ARG A 11 -14.258 -2.471 0.721 1.00 0.00 N ATOM 133 CZ ARG A 11 -14.938 -3.415 1.368 1.00 0.00 C ATOM 134 NH1 ARG A 11 -16.154 -3.762 0.965 1.00 0.00 N ATOM 135 NH2 ARG A 11 -14.401 -4.013 2.422 1.00 0.00 N ATOM 0 H ARG A 11 -10.187 -0.527 -3.292 1.00 0.00 H new ATOM 0 HA ARG A 11 -12.744 0.660 -2.775 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.726 -1.910 -1.979 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.880 -1.223 -0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -13.722 0.038 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.437 0.074 -1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.787 -1.426 -0.255 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.812 -2.441 -1.298 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.327 -2.231 1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.573 -3.305 0.155 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.670 -4.486 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.467 -3.750 2.737 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.922 -4.736 2.918 1.00 0.00 H new ATOM 149 N GLY A 12 -10.098 0.402 -0.796 1.00 0.00 N ATOM 150 CA GLY A 12 -9.187 1.190 0.012 1.00 0.00 C ATOM 151 C GLY A 12 -7.999 0.386 0.504 1.00 0.00 C ATOM 152 O GLY A 12 -7.453 0.664 1.571 1.00 0.00 O ATOM 0 H GLY A 12 -9.941 -0.605 -0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.830 2.038 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.725 1.597 0.868 1.00 0.00 H new ATOM 156 N SER A 13 -7.596 -0.613 -0.277 1.00 0.00 N ATOM 157 CA SER A 13 -6.464 -1.455 0.089 1.00 0.00 C ATOM 158 C SER A 13 -5.622 -1.799 -1.135 1.00 0.00 C ATOM 159 O SER A 13 -6.138 -1.899 -2.249 1.00 0.00 O ATOM 160 CB SER A 13 -6.953 -2.737 0.763 1.00 0.00 C ATOM 161 OG SER A 13 -7.865 -2.448 1.809 1.00 0.00 O ATOM 0 H SER A 13 -8.036 -0.858 -1.164 1.00 0.00 H new ATOM 0 HA SER A 13 -5.841 -0.899 0.790 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.433 -3.379 0.025 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.102 -3.290 1.161 1.00 0.00 H new ATOM 0 HG SER A 13 -8.164 -3.285 2.223 1.00 0.00 H new ATOM 167 N SER A 14 -4.321 -1.975 -0.921 1.00 0.00 N ATOM 168 CA SER A 14 -3.404 -2.300 -2.000 1.00 0.00 C ATOM 169 C SER A 14 -3.413 -3.796 -2.301 1.00 0.00 C ATOM 170 O SER A 14 -4.164 -4.559 -1.694 1.00 0.00 O ATOM 171 CB SER A 14 -1.989 -1.848 -1.637 1.00 0.00 C ATOM 172 OG SER A 14 -1.720 -2.063 -0.261 1.00 0.00 O ATOM 0 H SER A 14 -3.880 -1.897 -0.004 1.00 0.00 H new ATOM 0 HA SER A 14 -3.734 -1.773 -2.895 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.264 -2.393 -2.242 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.870 -0.790 -1.873 1.00 0.00 H new ATOM 0 HG SER A 14 -2.266 -2.808 0.066 1.00 0.00 H new ATOM 178 N TRP A 15 -2.569 -4.207 -3.243 1.00 0.00 N ATOM 179 CA TRP A 15 -2.471 -5.609 -3.631 1.00 0.00 C ATOM 180 C TRP A 15 -1.066 -6.143 -3.358 1.00 0.00 C ATOM 181 O TRP A 15 -0.110 -5.376 -3.261 1.00 0.00 O ATOM 182 CB TRP A 15 -2.829 -5.770 -5.115 1.00 0.00 C ATOM 183 CG TRP A 15 -2.390 -7.074 -5.714 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.404 -7.257 -6.641 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.924 -8.375 -5.434 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.292 -8.590 -6.952 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.214 -9.296 -6.225 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.933 -8.850 -4.591 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.479 -10.661 -6.197 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.195 -10.206 -4.564 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.472 -11.099 -5.363 1.00 0.00 C ATOM 0 H TRP A 15 -1.941 -3.586 -3.753 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.177 -6.187 -3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.909 -5.675 -5.229 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.376 -4.954 -5.677 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.801 -6.469 -7.067 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.630 -8.990 -7.617 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.498 -8.169 -3.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.921 -11.351 -6.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.971 -10.584 -3.915 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.702 -12.153 -5.321 1.00 0.00 H new ATOM 202 N SER A 16 -0.948 -7.461 -3.236 1.00 0.00 N ATOM 203 CA SER A 16 0.335 -8.088 -2.975 1.00 0.00 C ATOM 204 C SER A 16 0.511 -9.341 -3.825 1.00 0.00 C ATOM 205 O SER A 16 -0.367 -10.204 -3.867 1.00 0.00 O ATOM 206 CB SER A 16 0.469 -8.436 -1.492 1.00 0.00 C ATOM 207 OG SER A 16 -0.422 -7.664 -0.704 1.00 0.00 O ATOM 0 H SER A 16 -1.728 -8.113 -3.314 1.00 0.00 H new ATOM 0 HA SER A 16 1.118 -7.378 -3.242 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.265 -9.496 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.494 -8.260 -1.165 1.00 0.00 H new ATOM 0 HG SER A 16 -1.154 -8.233 -0.385 1.00 0.00 H new ATOM 213 N ALA A 17 1.652 -9.437 -4.499 1.00 0.00 N ATOM 214 CA ALA A 17 1.944 -10.584 -5.347 1.00 0.00 C ATOM 215 C ALA A 17 2.784 -11.621 -4.606 1.00 0.00 C ATOM 216 O ALA A 17 2.809 -12.793 -4.981 1.00 0.00 O ATOM 217 CB ALA A 17 2.655 -10.137 -6.615 1.00 0.00 C ATOM 0 H ALA A 17 2.390 -8.733 -4.474 1.00 0.00 H new ATOM 0 HA ALA A 17 0.997 -11.050 -5.618 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.867 -11.005 -7.239 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.019 -9.443 -7.164 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.590 -9.642 -6.353 1.00 0.00 H new ATOM 223 N ASP A 18 3.468 -11.184 -3.550 1.00 0.00 N ATOM 224 CA ASP A 18 4.307 -12.079 -2.757 1.00 0.00 C ATOM 225 C ASP A 18 3.529 -13.325 -2.341 1.00 0.00 C ATOM 226 O ASP A 18 4.095 -14.413 -2.226 1.00 0.00 O ATOM 227 CB ASP A 18 4.835 -11.352 -1.518 1.00 0.00 C ATOM 228 CG ASP A 18 6.311 -11.022 -1.626 1.00 0.00 C ATOM 229 OD1 ASP A 18 6.768 -10.705 -2.745 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.009 -11.082 -0.593 1.00 0.00 O ATOM 0 H ASP A 18 3.457 -10.217 -3.225 1.00 0.00 H new ATOM 0 HA ASP A 18 5.151 -12.389 -3.373 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.270 -10.432 -1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.668 -11.972 -0.637 1.00 0.00 H new ATOM 235 N LEU A 19 2.230 -13.155 -2.117 1.00 0.00 N ATOM 236 CA LEU A 19 1.372 -14.263 -1.717 1.00 0.00 C ATOM 237 C LEU A 19 -0.049 -14.075 -2.243 1.00 0.00 C ATOM 238 O LEU A 19 -0.997 -14.650 -1.711 1.00 0.00 O ATOM 239 CB LEU A 19 1.349 -14.394 -0.192 1.00 0.00 C ATOM 240 CG LEU A 19 1.284 -13.067 0.573 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.100 -12.859 1.169 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.346 -13.026 1.662 1.00 0.00 C ATOM 0 H LEU A 19 1.749 -12.260 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 19 1.781 -15.177 -2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.490 -15.002 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.241 -14.935 0.124 1.00 0.00 H new ATOM 0 HG LEU A 19 1.480 -12.257 -0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.126 -11.912 1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.841 -12.842 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.326 -13.674 1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.285 -12.077 2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.182 -13.846 2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.333 -13.126 1.211 1.00 0.00 H new ATOM 254 N ASP A 20 -0.187 -13.267 -3.294 1.00 0.00 N ATOM 255 CA ASP A 20 -1.490 -13.000 -3.901 1.00 0.00 C ATOM 256 C ASP A 20 -2.557 -12.748 -2.838 1.00 0.00 C ATOM 257 O ASP A 20 -3.334 -13.641 -2.502 1.00 0.00 O ATOM 258 CB ASP A 20 -1.909 -14.169 -4.794 1.00 0.00 C ATOM 259 CG ASP A 20 -0.942 -14.399 -5.938 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.150 -14.952 -5.690 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.275 -14.025 -7.082 1.00 0.00 O ATOM 0 H ASP A 20 0.591 -12.785 -3.744 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.396 -12.100 -4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.978 -15.075 -4.192 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.904 -13.977 -5.196 1.00 0.00 H new ATOM 266 N LYS A 21 -2.586 -11.528 -2.318 1.00 0.00 N ATOM 267 CA LYS A 21 -3.556 -11.157 -1.296 1.00 0.00 C ATOM 268 C LYS A 21 -3.506 -9.658 -1.019 1.00 0.00 C ATOM 269 O LYS A 21 -2.441 -9.101 -0.753 1.00 0.00 O ATOM 270 CB LYS A 21 -3.293 -11.937 -0.006 1.00 0.00 C ATOM 271 CG LYS A 21 -4.187 -13.155 0.163 1.00 0.00 C ATOM 272 CD LYS A 21 -4.405 -13.485 1.630 1.00 0.00 C ATOM 273 CE LYS A 21 -5.411 -14.612 1.804 1.00 0.00 C ATOM 274 NZ LYS A 21 -4.743 -15.933 1.954 1.00 0.00 N ATOM 0 H LYS A 21 -1.949 -10.778 -2.587 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.551 -11.407 -1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.251 -12.257 0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.435 -11.272 0.846 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.148 -12.972 -0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.737 -14.011 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.456 -13.769 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.757 -12.597 2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.028 -14.416 2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.079 -14.639 0.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.463 -16.675 2.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.174 -16.132 1.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.125 -15.916 2.790 1.00 0.00 H new ATOM 288 N CYS A 22 -4.664 -9.010 -1.080 1.00 0.00 N ATOM 289 CA CYS A 22 -4.752 -7.575 -0.834 1.00 0.00 C ATOM 290 C CYS A 22 -4.219 -7.229 0.552 1.00 0.00 C ATOM 291 O CYS A 22 -4.006 -8.112 1.383 1.00 0.00 O ATOM 292 CB CYS A 22 -6.201 -7.101 -0.971 1.00 0.00 C ATOM 293 SG CYS A 22 -6.966 -7.503 -2.574 1.00 0.00 S ATOM 0 H CYS A 22 -5.555 -9.456 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.139 -7.064 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.795 -7.549 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.234 -6.021 -0.825 1.00 0.00 H new ATOM 298 N MET A 23 -4.008 -5.940 0.797 1.00 0.00 N ATOM 299 CA MET A 23 -3.503 -5.483 2.082 1.00 0.00 C ATOM 300 C MET A 23 -3.756 -3.990 2.267 1.00 0.00 C ATOM 301 O MET A 23 -3.387 -3.178 1.417 1.00 0.00 O ATOM 302 CB MET A 23 -2.008 -5.786 2.206 1.00 0.00 C ATOM 303 CG MET A 23 -1.666 -6.698 3.373 1.00 0.00 C ATOM 304 SD MET A 23 -0.323 -7.839 2.995 1.00 0.00 S ATOM 305 CE MET A 23 0.395 -8.071 4.619 1.00 0.00 C ATOM 0 H MET A 23 -4.179 -5.195 0.121 1.00 0.00 H new ATOM 0 HA MET A 23 -4.037 -6.020 2.866 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.662 -6.248 1.281 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.464 -4.848 2.317 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.389 -6.090 4.234 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.552 -7.267 3.656 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.380 -8.527 4.520 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.491 -7.106 5.116 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.248 -8.722 5.212 1.00 0.00 H new ATOM 315 N ASP A 24 -4.386 -3.636 3.381 1.00 0.00 N ATOM 316 CA ASP A 24 -4.689 -2.240 3.677 1.00 0.00 C ATOM 317 C ASP A 24 -3.411 -1.413 3.764 1.00 0.00 C ATOM 318 O ASP A 24 -2.353 -1.923 4.134 1.00 0.00 O ATOM 319 CB ASP A 24 -5.470 -2.133 4.989 1.00 0.00 C ATOM 320 CG ASP A 24 -6.418 -0.950 5.001 1.00 0.00 C ATOM 321 OD1 ASP A 24 -6.094 0.077 4.367 1.00 0.00 O ATOM 322 OD2 ASP A 24 -7.484 -1.051 5.643 1.00 0.00 O ATOM 0 H ASP A 24 -4.697 -4.296 4.094 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.300 -1.847 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.036 -3.051 5.148 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.770 -2.043 5.819 1.00 0.00 H new ATOM 327 N CYS A 25 -3.515 -0.135 3.419 1.00 0.00 N ATOM 328 CA CYS A 25 -2.367 0.765 3.457 1.00 0.00 C ATOM 329 C CYS A 25 -1.732 0.783 4.846 1.00 0.00 C ATOM 330 O CYS A 25 -0.531 1.019 4.986 1.00 0.00 O ATOM 331 CB CYS A 25 -2.789 2.180 3.055 1.00 0.00 C ATOM 332 SG CYS A 25 -1.793 2.898 1.709 1.00 0.00 S ATOM 0 H CYS A 25 -4.383 0.302 3.109 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.626 0.399 2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.835 2.163 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.723 2.829 3.928 1.00 0.00 H new ATOM 337 N ALA A 26 -2.545 0.534 5.867 1.00 0.00 N ATOM 338 CA ALA A 26 -2.061 0.522 7.243 1.00 0.00 C ATOM 339 C ALA A 26 -1.557 -0.863 7.651 1.00 0.00 C ATOM 340 O ALA A 26 -1.102 -1.056 8.779 1.00 0.00 O ATOM 341 CB ALA A 26 -3.159 0.982 8.189 1.00 0.00 C ATOM 0 H ALA A 26 -3.541 0.338 5.768 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.220 1.213 7.306 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.786 0.969 9.213 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.464 1.995 7.927 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.015 0.312 8.106 1.00 0.00 H new ATOM 347 N SER A 27 -1.640 -1.825 6.736 1.00 0.00 N ATOM 348 CA SER A 27 -1.190 -3.183 7.014 1.00 0.00 C ATOM 349 C SER A 27 0.317 -3.228 7.262 1.00 0.00 C ATOM 350 O SER A 27 0.836 -4.207 7.799 1.00 0.00 O ATOM 351 CB SER A 27 -1.556 -4.114 5.858 1.00 0.00 C ATOM 352 OG SER A 27 -1.773 -5.437 6.316 1.00 0.00 O ATOM 0 H SER A 27 -2.014 -1.688 5.797 1.00 0.00 H new ATOM 0 HA SER A 27 -1.695 -3.521 7.919 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.454 -3.746 5.361 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.757 -4.109 5.117 1.00 0.00 H new ATOM 0 HG SER A 27 -2.611 -5.780 5.940 1.00 0.00 H new ATOM 358 N CYS A 28 1.017 -2.168 6.865 1.00 0.00 N ATOM 359 CA CYS A 28 2.459 -2.092 7.042 1.00 0.00 C ATOM 360 C CYS A 28 2.814 -1.582 8.437 1.00 0.00 C ATOM 361 O CYS A 28 3.573 -0.623 8.586 1.00 0.00 O ATOM 362 CB CYS A 28 3.076 -1.183 5.977 1.00 0.00 C ATOM 363 SG CYS A 28 3.639 -2.064 4.485 1.00 0.00 S ATOM 0 H CYS A 28 0.605 -1.349 6.418 1.00 0.00 H new ATOM 0 HA CYS A 28 2.867 -3.097 6.932 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.342 -0.431 5.687 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.922 -0.652 6.413 1.00 0.00 H new ATOM 368 N ARG A 29 2.260 -2.229 9.456 1.00 0.00 N ATOM 369 CA ARG A 29 2.518 -1.844 10.838 1.00 0.00 C ATOM 370 C ARG A 29 3.625 -2.702 11.443 1.00 0.00 C ATOM 371 O ARG A 29 3.541 -3.118 12.598 1.00 0.00 O ATOM 372 CB ARG A 29 1.241 -1.975 11.671 1.00 0.00 C ATOM 373 CG ARG A 29 1.034 -0.832 12.652 1.00 0.00 C ATOM 374 CD ARG A 29 -0.025 -1.173 13.688 1.00 0.00 C ATOM 375 NE ARG A 29 0.498 -2.037 14.743 1.00 0.00 N ATOM 376 CZ ARG A 29 -0.267 -2.674 15.627 1.00 0.00 C ATOM 377 NH1 ARG A 29 -1.588 -2.544 15.587 1.00 0.00 N ATOM 378 NH2 ARG A 29 0.289 -3.441 16.554 1.00 0.00 N ATOM 0 H ARG A 29 1.629 -3.023 9.351 1.00 0.00 H new ATOM 0 HA ARG A 29 2.844 -0.804 10.846 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.383 -2.027 11.000 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.272 -2.915 12.222 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.975 -0.606 13.153 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.738 0.066 12.109 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.409 -0.253 14.130 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.865 -1.666 13.199 1.00 0.00 H new ATOM 0 HE ARG A 29 1.509 -2.160 14.806 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.021 -1.954 14.877 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.170 -3.034 16.267 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.303 -3.543 16.590 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.297 -3.929 17.231 1.00 0.00 H new ATOM 392 N ALA A 30 4.661 -2.966 10.653 1.00 0.00 N ATOM 393 CA ALA A 30 5.783 -3.775 11.110 1.00 0.00 C ATOM 394 C ALA A 30 6.932 -3.744 10.108 1.00 0.00 C ATOM 395 O ALA A 30 8.091 -3.570 10.484 1.00 0.00 O ATOM 396 CB ALA A 30 5.332 -5.207 11.355 1.00 0.00 C ATOM 0 H ALA A 30 4.746 -2.631 9.693 1.00 0.00 H new ATOM 0 HA ALA A 30 6.145 -3.352 12.047 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.179 -5.802 11.696 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.551 -5.218 12.116 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.942 -5.629 10.429 1.00 0.00 H new ATOM 402 N ARG A 31 6.605 -3.916 8.830 1.00 0.00 N ATOM 403 CA ARG A 31 7.613 -3.908 7.777 1.00 0.00 C ATOM 404 C ARG A 31 7.145 -3.086 6.578 1.00 0.00 C ATOM 405 O ARG A 31 6.552 -3.621 5.642 1.00 0.00 O ATOM 406 CB ARG A 31 7.932 -5.340 7.338 1.00 0.00 C ATOM 407 CG ARG A 31 9.235 -5.876 7.909 1.00 0.00 C ATOM 408 CD ARG A 31 9.036 -6.458 9.298 1.00 0.00 C ATOM 409 NE ARG A 31 10.305 -6.677 9.988 1.00 0.00 N ATOM 410 CZ ARG A 31 11.059 -5.696 10.482 1.00 0.00 C ATOM 411 NH1 ARG A 31 10.675 -4.432 10.364 1.00 0.00 N ATOM 412 NH2 ARG A 31 12.200 -5.982 11.095 1.00 0.00 N ATOM 0 H ARG A 31 5.651 -4.062 8.500 1.00 0.00 H new ATOM 0 HA ARG A 31 8.517 -3.448 8.177 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.115 -5.995 7.642 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.980 -5.375 6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.636 -6.643 7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.972 -5.074 7.951 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.415 -5.784 9.888 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.498 -7.403 9.221 1.00 0.00 H new ATOM 0 HE ARG A 31 10.633 -7.637 10.098 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.799 -4.207 9.893 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.256 -3.685 10.744 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.500 -6.953 11.188 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.778 -5.231 11.473 1.00 0.00 H new ATOM 426 N PRO A 32 7.410 -1.769 6.591 1.00 0.00 N ATOM 427 CA PRO A 32 7.015 -0.874 5.500 1.00 0.00 C ATOM 428 C PRO A 32 7.921 -1.009 4.281 1.00 0.00 C ATOM 429 O PRO A 32 8.558 -0.044 3.856 1.00 0.00 O ATOM 430 CB PRO A 32 7.155 0.513 6.124 1.00 0.00 C ATOM 431 CG PRO A 32 8.234 0.359 7.139 1.00 0.00 C ATOM 432 CD PRO A 32 8.114 -1.046 7.669 1.00 0.00 C ATOM 0 HA PRO A 32 6.014 -1.093 5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.418 1.260 5.375 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.221 0.837 6.584 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.215 0.524 6.693 1.00 0.00 H new ATOM 0 HG3 PRO A 32 8.121 1.089 7.941 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.092 -1.482 7.871 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.553 -1.075 8.603 1.00 0.00 H new ATOM 440 N HIS A 33 7.976 -2.214 3.722 1.00 0.00 N ATOM 441 CA HIS A 33 8.804 -2.476 2.551 1.00 0.00 C ATOM 442 C HIS A 33 8.412 -3.797 1.893 1.00 0.00 C ATOM 443 O HIS A 33 9.231 -4.708 1.761 1.00 0.00 O ATOM 444 CB HIS A 33 10.286 -2.493 2.943 1.00 0.00 C ATOM 445 CG HIS A 33 11.039 -1.284 2.481 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.685 -0.423 3.343 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.247 -0.792 1.236 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.258 0.545 2.650 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.007 0.344 1.369 1.00 0.00 N ATOM 0 H HIS A 33 7.457 -3.024 4.061 1.00 0.00 H new ATOM 0 HA HIS A 33 8.641 -1.676 1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.366 -2.569 4.027 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.754 -3.384 2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.883 -1.215 0.311 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.833 1.361 3.061 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.326 0.937 0.603 1.00 0.00 H new ATOM 458 N SER A 34 7.152 -3.893 1.479 1.00 0.00 N ATOM 459 CA SER A 34 6.647 -5.088 0.835 1.00 0.00 C ATOM 460 C SER A 34 6.058 -4.754 -0.532 1.00 0.00 C ATOM 461 O SER A 34 6.319 -3.686 -1.087 1.00 0.00 O ATOM 462 CB SER A 34 5.591 -5.761 1.719 1.00 0.00 C ATOM 463 OG SER A 34 5.937 -7.109 1.989 1.00 0.00 O ATOM 0 H SER A 34 6.462 -3.149 1.582 1.00 0.00 H new ATOM 0 HA SER A 34 7.477 -5.780 0.692 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.493 -5.213 2.656 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.620 -5.723 1.225 1.00 0.00 H new ATOM 0 HG SER A 34 5.249 -7.516 2.556 1.00 0.00 H new ATOM 469 N ASP A 35 5.264 -5.672 -1.065 1.00 0.00 N ATOM 470 CA ASP A 35 4.637 -5.478 -2.364 1.00 0.00 C ATOM 471 C ASP A 35 3.479 -4.492 -2.266 1.00 0.00 C ATOM 472 O ASP A 35 3.431 -3.503 -2.998 1.00 0.00 O ATOM 473 CB ASP A 35 4.140 -6.815 -2.919 1.00 0.00 C ATOM 474 CG ASP A 35 4.226 -6.882 -4.431 1.00 0.00 C ATOM 475 OD1 ASP A 35 3.629 -6.011 -5.099 1.00 0.00 O ATOM 476 OD2 ASP A 35 4.889 -7.805 -4.948 1.00 0.00 O ATOM 0 H ASP A 35 5.039 -6.560 -0.617 1.00 0.00 H new ATOM 0 HA ASP A 35 5.384 -5.067 -3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.728 -7.625 -2.488 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.107 -6.972 -2.609 1.00 0.00 H new ATOM 481 N PHE A 36 2.549 -4.767 -1.359 1.00 0.00 N ATOM 482 CA PHE A 36 1.392 -3.901 -1.166 1.00 0.00 C ATOM 483 C PHE A 36 1.821 -2.519 -0.684 1.00 0.00 C ATOM 484 O PHE A 36 1.135 -1.526 -0.928 1.00 0.00 O ATOM 485 CB PHE A 36 0.415 -4.527 -0.168 1.00 0.00 C ATOM 486 CG PHE A 36 0.993 -4.715 1.207 1.00 0.00 C ATOM 487 CD1 PHE A 36 1.747 -5.837 1.509 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.778 -3.770 2.196 1.00 0.00 C ATOM 489 CE1 PHE A 36 2.278 -6.014 2.772 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.307 -3.941 3.462 1.00 0.00 C ATOM 491 CZ PHE A 36 2.057 -5.064 3.750 1.00 0.00 C ATOM 0 H PHE A 36 2.573 -5.582 -0.746 1.00 0.00 H new ATOM 0 HA PHE A 36 0.890 -3.790 -2.127 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.471 -3.897 -0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.089 -5.494 -0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.922 -6.583 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.191 -2.890 1.976 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.865 -6.893 2.994 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.134 -3.197 4.225 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.470 -5.199 4.739 1.00 0.00 H new ATOM 501 N CYS A 37 2.962 -2.461 -0.006 1.00 0.00 N ATOM 502 CA CYS A 37 3.483 -1.198 0.503 1.00 0.00 C ATOM 503 C CYS A 37 4.150 -0.401 -0.614 1.00 0.00 C ATOM 504 O CYS A 37 4.138 0.829 -0.605 1.00 0.00 O ATOM 505 CB CYS A 37 4.480 -1.451 1.636 1.00 0.00 C ATOM 506 SG CYS A 37 4.086 -0.573 3.182 1.00 0.00 S ATOM 0 H CYS A 37 3.543 -3.273 0.204 1.00 0.00 H new ATOM 0 HA CYS A 37 2.647 -0.616 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.520 -2.521 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.474 -1.152 1.304 1.00 0.00 H new ATOM 511 N LEU A 38 4.730 -1.113 -1.576 1.00 0.00 N ATOM 512 CA LEU A 38 5.400 -0.473 -2.701 1.00 0.00 C ATOM 513 C LEU A 38 4.424 0.383 -3.501 1.00 0.00 C ATOM 514 O LEU A 38 4.804 1.403 -4.075 1.00 0.00 O ATOM 515 CB LEU A 38 6.034 -1.528 -3.610 1.00 0.00 C ATOM 516 CG LEU A 38 6.932 -0.974 -4.717 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.077 -1.931 -5.005 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.123 -0.712 -5.978 1.00 0.00 C ATOM 0 H LEU A 38 4.749 -2.133 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 38 6.182 0.175 -2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.621 -2.210 -2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.239 -2.116 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 38 7.354 -0.028 -4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.705 -1.520 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.673 -2.068 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.676 -2.893 -5.324 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.778 -0.318 -6.755 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.672 -1.643 -6.321 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.338 0.013 -5.763 1.00 0.00 H new ATOM 530 N GLY A 39 3.164 -0.038 -3.529 1.00 0.00 N ATOM 531 CA GLY A 39 2.152 0.703 -4.258 1.00 0.00 C ATOM 532 C GLY A 39 1.328 1.598 -3.355 1.00 0.00 C ATOM 533 O GLY A 39 0.831 2.638 -3.786 1.00 0.00 O ATOM 0 H GLY A 39 2.826 -0.878 -3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.632 1.310 -5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.492 0.003 -4.771 1.00 0.00 H new ATOM 537 N CYS A 40 1.185 1.192 -2.098 1.00 0.00 N ATOM 538 CA CYS A 40 0.416 1.963 -1.127 1.00 0.00 C ATOM 539 C CYS A 40 1.327 2.855 -0.287 1.00 0.00 C ATOM 540 O CYS A 40 0.965 3.262 0.816 1.00 0.00 O ATOM 541 CB CYS A 40 -0.378 1.026 -0.215 1.00 0.00 C ATOM 542 SG CYS A 40 -2.063 1.607 0.166 1.00 0.00 S ATOM 0 H CYS A 40 1.592 0.333 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.276 2.600 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.442 0.045 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.169 0.896 0.719 1.00 0.00 H new ATOM 547 N ALA A 41 2.511 3.154 -0.813 1.00 0.00 N ATOM 548 CA ALA A 41 3.468 3.992 -0.108 1.00 0.00 C ATOM 549 C ALA A 41 3.050 5.458 -0.142 1.00 0.00 C ATOM 550 O ALA A 41 3.279 6.202 0.812 1.00 0.00 O ATOM 551 CB ALA A 41 4.857 3.823 -0.705 1.00 0.00 C ATOM 0 H ALA A 41 2.828 2.827 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 41 3.490 3.674 0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.563 4.456 -0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.166 2.781 -0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.839 4.111 -1.756 1.00 0.00 H new ATOM 557 N ALA A 42 2.439 5.867 -1.249 1.00 0.00 N ATOM 558 CA ALA A 42 1.990 7.246 -1.409 1.00 0.00 C ATOM 559 C ALA A 42 0.568 7.429 -0.892 1.00 0.00 C ATOM 560 O ALA A 42 -0.372 7.583 -1.672 1.00 0.00 O ATOM 561 CB ALA A 42 2.080 7.662 -2.869 1.00 0.00 C ATOM 0 H ALA A 42 2.243 5.264 -2.048 1.00 0.00 H new ATOM 0 HA ALA A 42 2.646 7.885 -0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.742 8.693 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.113 7.582 -3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.449 7.010 -3.473 1.00 0.00 H new ATOM 567 N ALA A 43 0.415 7.414 0.429 1.00 0.00 N ATOM 568 CA ALA A 43 -0.895 7.583 1.048 1.00 0.00 C ATOM 569 C ALA A 43 -0.792 7.590 2.573 1.00 0.00 C ATOM 570 O ALA A 43 -1.320 6.702 3.242 1.00 0.00 O ATOM 571 CB ALA A 43 -1.840 6.483 0.586 1.00 0.00 C ATOM 0 H ALA A 43 1.181 7.287 1.090 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.294 8.548 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.814 6.620 1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.949 6.528 -0.498 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.434 5.512 0.869 1.00 0.00 H new ATOM 577 N PRO A 44 -0.107 8.597 3.145 1.00 0.00 N ATOM 578 CA PRO A 44 0.062 8.716 4.596 1.00 0.00 C ATOM 579 C PRO A 44 -1.244 9.080 5.303 1.00 0.00 C ATOM 580 O PRO A 44 -1.745 10.196 5.157 1.00 0.00 O ATOM 581 CB PRO A 44 1.086 9.853 4.758 1.00 0.00 C ATOM 582 CG PRO A 44 1.636 10.101 3.391 1.00 0.00 C ATOM 583 CD PRO A 44 0.556 9.697 2.432 1.00 0.00 C ATOM 0 HA PRO A 44 0.382 7.773 5.040 1.00 0.00 H new ATOM 0 HB2 PRO A 44 0.614 10.750 5.159 1.00 0.00 H new ATOM 0 HB3 PRO A 44 1.877 9.571 5.453 1.00 0.00 H new ATOM 0 HG2 PRO A 44 1.901 11.150 3.261 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.543 9.520 3.224 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.130 10.518 2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.964 9.373 1.475 1.00 0.00 H new ATOM 591 N PRO A 45 -1.819 8.142 6.078 1.00 0.00 N ATOM 592 CA PRO A 45 -3.074 8.378 6.803 1.00 0.00 C ATOM 593 C PRO A 45 -2.923 9.445 7.882 1.00 0.00 C ATOM 594 O PRO A 45 -1.886 10.102 7.979 1.00 0.00 O ATOM 595 CB PRO A 45 -3.396 7.017 7.439 1.00 0.00 C ATOM 596 CG PRO A 45 -2.529 6.031 6.730 1.00 0.00 C ATOM 597 CD PRO A 45 -1.302 6.786 6.313 1.00 0.00 C ATOM 0 HA PRO A 45 -3.859 8.744 6.141 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -3.188 7.025 8.509 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -4.451 6.768 7.321 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.271 5.197 7.383 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.042 5.611 5.865 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -0.536 6.774 7.089 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -0.852 6.363 5.415 1.00 0.00 H new ATOM 605 N ALA A 46 -3.963 9.612 8.694 1.00 0.00 N ATOM 606 CA ALA A 46 -3.944 10.599 9.768 1.00 0.00 C ATOM 607 C ALA A 46 -5.031 10.307 10.801 1.00 0.00 C ATOM 608 O ALA A 46 -5.992 11.064 10.935 1.00 0.00 O ATOM 609 CB ALA A 46 -4.115 12.000 9.199 1.00 0.00 C ATOM 0 H ALA A 46 -4.829 9.077 8.628 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.978 10.538 10.269 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.099 12.727 10.011 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.302 12.213 8.505 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.067 12.065 8.672 1.00 0.00 H new ATOM 615 N PRO A 47 -4.891 9.199 11.549 1.00 0.00 N ATOM 616 CA PRO A 47 -5.865 8.809 12.575 1.00 0.00 C ATOM 617 C PRO A 47 -6.119 9.921 13.588 1.00 0.00 C ATOM 618 O PRO A 47 -5.191 10.604 14.021 1.00 0.00 O ATOM 619 CB PRO A 47 -5.207 7.606 13.258 1.00 0.00 C ATOM 620 CG PRO A 47 -4.268 7.058 12.241 1.00 0.00 C ATOM 621 CD PRO A 47 -3.774 8.240 11.455 1.00 0.00 C ATOM 0 HA PRO A 47 -6.841 8.589 12.142 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.679 7.905 14.163 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -5.949 6.864 13.552 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.440 6.532 12.717 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.770 6.340 11.592 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -2.856 8.649 11.877 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -3.558 7.974 10.420 1.00 0.00 H new ATOM 629 N PHE A 48 -7.383 10.093 13.963 1.00 0.00 N ATOM 630 CA PHE A 48 -7.762 11.119 14.929 1.00 0.00 C ATOM 631 C PHE A 48 -7.360 12.508 14.439 1.00 0.00 C ATOM 632 O PHE A 48 -6.713 12.648 13.401 1.00 0.00 O ATOM 633 CB PHE A 48 -7.113 10.837 16.285 1.00 0.00 C ATOM 634 CG PHE A 48 -7.565 9.548 16.908 1.00 0.00 C ATOM 635 CD1 PHE A 48 -8.908 9.209 16.935 1.00 0.00 C ATOM 636 CD2 PHE A 48 -6.645 8.674 17.467 1.00 0.00 C ATOM 637 CE1 PHE A 48 -9.326 8.022 17.508 1.00 0.00 C ATOM 638 CE2 PHE A 48 -7.058 7.487 18.042 1.00 0.00 C ATOM 639 CZ PHE A 48 -8.401 7.161 18.062 1.00 0.00 C ATOM 0 H PHE A 48 -8.162 9.535 13.613 1.00 0.00 H new ATOM 0 HA PHE A 48 -8.846 11.093 15.039 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -6.030 10.812 16.163 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -7.338 11.659 16.965 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -9.637 9.879 16.504 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -5.594 8.924 17.453 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -10.376 7.769 17.522 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -6.332 6.815 18.475 1.00 0.00 H new ATOM 0 HZ PHE A 48 -8.726 6.234 18.511 1.00 0.00 H new ATOM 649 N ARG A 49 -7.745 13.530 15.196 1.00 0.00 N ATOM 650 CA ARG A 49 -7.425 14.907 14.843 1.00 0.00 C ATOM 651 C ARG A 49 -7.168 15.742 16.093 1.00 0.00 C ATOM 652 O ARG A 49 -7.455 16.939 16.124 1.00 0.00 O ATOM 653 CB ARG A 49 -8.564 15.525 14.027 1.00 0.00 C ATOM 654 CG ARG A 49 -8.190 16.836 13.355 1.00 0.00 C ATOM 655 CD ARG A 49 -9.376 17.787 13.284 1.00 0.00 C ATOM 656 NE ARG A 49 -9.040 19.118 13.786 1.00 0.00 N ATOM 657 CZ ARG A 49 -9.801 20.194 13.600 1.00 0.00 C ATOM 658 NH1 ARG A 49 -10.940 20.101 12.924 1.00 0.00 N ATOM 659 NH2 ARG A 49 -9.422 21.366 14.092 1.00 0.00 N ATOM 0 H ARG A 49 -8.280 13.430 16.059 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.518 14.900 14.239 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -8.881 14.813 13.265 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.419 15.693 14.682 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -7.376 17.309 13.905 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.821 16.638 12.349 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.718 17.864 12.252 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.204 17.379 13.864 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.172 19.229 14.309 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.236 19.202 12.544 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.519 20.929 12.784 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.548 21.442 14.612 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.005 22.191 13.950 1.00 0.00 H new ATOM 673 N LEU A 50 -6.624 15.101 17.123 1.00 0.00 N ATOM 674 CA LEU A 50 -6.326 15.785 18.377 1.00 0.00 C ATOM 675 C LEU A 50 -4.848 15.653 18.731 1.00 0.00 C ATOM 676 O LEU A 50 -4.135 14.824 18.165 1.00 0.00 O ATOM 677 CB LEU A 50 -7.190 15.216 19.507 1.00 0.00 C ATOM 678 CG LEU A 50 -8.037 16.247 20.255 1.00 0.00 C ATOM 679 CD1 LEU A 50 -9.354 15.633 20.703 1.00 0.00 C ATOM 680 CD2 LEU A 50 -7.272 16.801 21.447 1.00 0.00 C ATOM 0 H LEU A 50 -6.381 14.110 17.114 1.00 0.00 H new ATOM 0 HA LEU A 50 -6.555 16.843 18.251 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -7.852 14.457 19.091 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -6.540 14.714 20.223 1.00 0.00 H new ATOM 0 HG LEU A 50 -8.257 17.070 19.575 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -9.943 16.382 21.233 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -9.909 15.286 19.831 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.156 14.791 21.366 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.890 17.533 21.967 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -7.021 15.988 22.128 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.356 17.280 21.101 1.00 0.00 H new ATOM 692 N LEU A 51 -4.394 16.476 19.671 1.00 0.00 N ATOM 693 CA LEU A 51 -3.001 16.452 20.101 1.00 0.00 C ATOM 694 C LEU A 51 -2.870 15.826 21.485 1.00 0.00 C ATOM 695 O LEU A 51 -3.868 15.479 22.118 1.00 0.00 O ATOM 696 CB LEU A 51 -2.424 17.869 20.113 1.00 0.00 C ATOM 697 CG LEU A 51 -1.785 18.319 18.798 1.00 0.00 C ATOM 698 CD1 LEU A 51 -0.506 17.541 18.533 1.00 0.00 C ATOM 699 CD2 LEU A 51 -2.764 18.150 17.645 1.00 0.00 C ATOM 0 H LEU A 51 -4.971 17.168 20.149 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.439 15.844 19.392 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.221 18.567 20.370 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.676 17.934 20.904 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.532 19.376 18.881 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.065 17.874 17.593 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.199 17.713 19.346 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.734 16.477 18.469 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.293 18.475 16.717 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.048 17.101 17.560 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.653 18.753 17.831 1.00 0.00 H new ATOM 711 N TRP A 52 -1.633 15.684 21.950 1.00 0.00 N ATOM 712 CA TRP A 52 -1.372 15.100 23.260 1.00 0.00 C ATOM 713 C TRP A 52 -1.907 13.669 23.336 1.00 0.00 C ATOM 714 O TRP A 52 -3.115 13.457 23.430 1.00 0.00 O ATOM 715 CB TRP A 52 -2.013 15.952 24.357 1.00 0.00 C ATOM 716 CG TRP A 52 -1.313 17.258 24.579 1.00 0.00 C ATOM 717 CD1 TRP A 52 -1.700 18.484 24.122 1.00 0.00 C ATOM 718 CD2 TRP A 52 -0.101 17.468 25.314 1.00 0.00 C ATOM 719 NE1 TRP A 52 -0.805 19.444 24.528 1.00 0.00 N ATOM 720 CE2 TRP A 52 0.186 18.846 25.262 1.00 0.00 C ATOM 721 CE3 TRP A 52 0.768 16.625 26.013 1.00 0.00 C ATOM 722 CZ2 TRP A 52 1.305 19.397 25.880 1.00 0.00 C ATOM 723 CZ3 TRP A 52 1.879 17.175 26.627 1.00 0.00 C ATOM 724 CH2 TRP A 52 2.138 18.549 26.557 1.00 0.00 C ATOM 0 H TRP A 52 -0.796 15.965 21.439 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.293 15.075 23.410 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.053 16.145 24.096 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.018 15.387 25.289 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.582 18.672 23.528 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.868 20.440 24.317 1.00 0.00 H new ATOM 0 HE3 TRP A 52 0.576 15.564 26.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 1.508 20.456 25.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.558 16.534 27.169 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.014 18.948 27.048 1.00 0.00 H new ATOM 735 N PRO A 53 -1.012 12.664 23.296 1.00 0.00 N ATOM 736 CA PRO A 53 -1.409 11.253 23.360 1.00 0.00 C ATOM 737 C PRO A 53 -2.341 10.966 24.534 1.00 0.00 C ATOM 738 O PRO A 53 -2.002 11.364 25.668 1.00 0.00 O ATOM 739 CB PRO A 53 -0.080 10.518 23.542 1.00 0.00 C ATOM 740 CG PRO A 53 0.937 11.420 22.933 1.00 0.00 C ATOM 741 CD PRO A 53 0.451 12.821 23.184 1.00 0.00 C ATOM 742 OXT PRO A 53 -3.401 10.347 24.308 1.00 0.00 O ATOM 0 HA PRO A 53 -1.964 10.945 22.474 1.00 0.00 H new ATOM 0 HB2 PRO A 53 0.131 10.337 24.596 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -0.094 9.546 23.048 1.00 0.00 H new ATOM 0 HG2 PRO A 53 1.918 11.261 23.381 1.00 0.00 H new ATOM 0 HG3 PRO A 53 1.039 11.228 21.865 1.00 0.00 H new ATOM 0 HD2 PRO A 53 0.881 13.238 24.095 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.721 13.492 22.368 1.00 0.00 H new TER 750 PRO A 53