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 159:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot 125:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -161:sc= -0.0513 (180deg=-0.485) USER MOD Single : A 2 GLN : amide:sc= -0.224 K(o=-0.22,f=-2.6!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc=0.000266 USER MOD Single : A 14 SER OG : rot 34:sc= 0.219 USER MOD Single : A 16 SER OG : rot 103:sc= -0.0551 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 166:sc= 0.786 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -21.485 -12.633 -10.969 1.00 0.00 N ATOM 2 CA GLU A 1 -21.235 -13.092 -9.578 1.00 0.00 C ATOM 3 C GLU A 1 -21.207 -11.916 -8.607 1.00 0.00 C ATOM 4 O GLU A 1 -20.163 -11.302 -8.390 1.00 0.00 O ATOM 5 CB GLU A 1 -19.899 -13.836 -9.543 1.00 0.00 C ATOM 6 CG GLU A 1 -19.741 -14.859 -10.656 1.00 0.00 C ATOM 7 CD GLU A 1 -20.890 -15.848 -10.705 1.00 0.00 C ATOM 8 OE1 GLU A 1 -21.593 -15.992 -9.683 1.00 0.00 O ATOM 9 OE2 GLU A 1 -21.086 -16.478 -11.766 1.00 0.00 O ATOM 0 H1 GLU A 1 -21.816 -13.434 -11.545 1.00 0.00 H new ATOM 0 H2 GLU A 1 -22.210 -11.888 -10.964 1.00 0.00 H new ATOM 0 H3 GLU A 1 -20.604 -12.256 -11.374 1.00 0.00 H new ATOM 0 HA GLU A 1 -22.043 -13.755 -9.269 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -19.088 -13.111 -9.610 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.799 -14.340 -8.582 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -19.670 -14.342 -11.613 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -18.806 -15.401 -10.517 1.00 0.00 H new ATOM 18 N GLN A 2 -22.362 -11.609 -8.025 1.00 0.00 N ATOM 19 CA GLN A 2 -22.471 -10.507 -7.076 1.00 0.00 C ATOM 20 C GLN A 2 -22.713 -11.026 -5.662 1.00 0.00 C ATOM 21 O GLN A 2 -22.295 -10.408 -4.683 1.00 0.00 O ATOM 22 CB GLN A 2 -23.603 -9.562 -7.486 1.00 0.00 C ATOM 23 CG GLN A 2 -23.303 -8.098 -7.211 1.00 0.00 C ATOM 24 CD GLN A 2 -22.874 -7.347 -8.457 1.00 0.00 C ATOM 25 OE1 GLN A 2 -23.057 -7.823 -9.576 1.00 0.00 O ATOM 26 NE2 GLN A 2 -22.297 -6.166 -8.266 1.00 0.00 N ATOM 0 H GLN A 2 -23.235 -12.108 -8.194 1.00 0.00 H new ATOM 0 HA GLN A 2 -21.529 -9.959 -7.085 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -23.804 -9.689 -8.550 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -24.511 -9.844 -6.954 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -24.189 -7.622 -6.791 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -22.517 -8.027 -6.459 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -22.165 -5.810 -7.319 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -21.986 -5.615 -9.066 1.00 0.00 H new ATOM 35 N ALA A 3 -23.391 -12.164 -5.562 1.00 0.00 N ATOM 36 CA ALA A 3 -23.690 -12.766 -4.269 1.00 0.00 C ATOM 37 C ALA A 3 -22.408 -13.076 -3.498 1.00 0.00 C ATOM 38 O ALA A 3 -22.253 -12.666 -2.347 1.00 0.00 O ATOM 39 CB ALA A 3 -24.518 -14.029 -4.453 1.00 0.00 C ATOM 0 H ALA A 3 -23.744 -12.688 -6.362 1.00 0.00 H new ATOM 0 HA ALA A 3 -24.268 -12.049 -3.687 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -24.734 -14.468 -3.479 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -25.453 -13.781 -4.954 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -23.961 -14.744 -5.058 1.00 0.00 H new ATOM 45 N PRO A 4 -21.467 -13.805 -4.124 1.00 0.00 N ATOM 46 CA PRO A 4 -20.196 -14.165 -3.488 1.00 0.00 C ATOM 47 C PRO A 4 -19.476 -12.954 -2.904 1.00 0.00 C ATOM 48 O PRO A 4 -19.059 -12.056 -3.635 1.00 0.00 O ATOM 49 CB PRO A 4 -19.382 -14.769 -4.635 1.00 0.00 C ATOM 50 CG PRO A 4 -20.400 -15.276 -5.596 1.00 0.00 C ATOM 51 CD PRO A 4 -21.569 -14.334 -5.497 1.00 0.00 C ATOM 0 HA PRO A 4 -20.340 -14.843 -2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -18.737 -14.023 -5.099 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -18.736 -15.573 -4.282 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -20.002 -15.298 -6.610 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -20.698 -16.295 -5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -21.508 -13.538 -6.240 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -22.515 -14.850 -5.660 1.00 0.00 H new ATOM 59 N GLY A 5 -19.334 -12.937 -1.583 1.00 0.00 N ATOM 60 CA GLY A 5 -18.665 -11.832 -0.923 1.00 0.00 C ATOM 61 C GLY A 5 -17.329 -12.234 -0.330 1.00 0.00 C ATOM 62 O GLY A 5 -17.259 -13.135 0.504 1.00 0.00 O ATOM 0 H GLY A 5 -19.671 -13.669 -0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -18.513 -11.024 -1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -19.307 -11.442 -0.133 1.00 0.00 H new ATOM 66 N THR A 6 -16.265 -11.564 -0.764 1.00 0.00 N ATOM 67 CA THR A 6 -14.925 -11.858 -0.271 1.00 0.00 C ATOM 68 C THR A 6 -14.114 -10.568 -0.100 1.00 0.00 C ATOM 69 O THR A 6 -14.503 -9.689 0.668 1.00 0.00 O ATOM 70 CB THR A 6 -14.223 -12.835 -1.220 1.00 0.00 C ATOM 71 OG1 THR A 6 -14.198 -12.322 -2.540 1.00 0.00 O ATOM 72 CG2 THR A 6 -14.880 -14.196 -1.269 1.00 0.00 C ATOM 0 H THR A 6 -16.306 -10.815 -1.455 1.00 0.00 H new ATOM 0 HA THR A 6 -15.004 -12.328 0.709 1.00 0.00 H new ATOM 0 HB THR A 6 -13.215 -12.950 -0.822 1.00 0.00 H new ATOM 0 HG1 THR A 6 -13.744 -12.959 -3.130 1.00 0.00 H new ATOM 0 HG21 THR A 6 -14.334 -14.839 -1.959 1.00 0.00 H new ATOM 0 HG22 THR A 6 -14.870 -14.641 -0.274 1.00 0.00 H new ATOM 0 HG23 THR A 6 -15.910 -14.091 -1.609 1.00 0.00 H new ATOM 80 N ALA A 7 -12.990 -10.449 -0.810 1.00 0.00 N ATOM 81 CA ALA A 7 -12.153 -9.262 -0.712 1.00 0.00 C ATOM 82 C ALA A 7 -12.318 -8.368 -1.940 1.00 0.00 C ATOM 83 O ALA A 7 -11.644 -8.562 -2.952 1.00 0.00 O ATOM 84 CB ALA A 7 -10.694 -9.658 -0.539 1.00 0.00 C ATOM 0 H ALA A 7 -12.644 -11.159 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.472 -8.695 0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.079 -8.761 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.583 -10.248 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.373 -10.249 -1.397 1.00 0.00 H new ATOM 90 N PRO A 8 -13.219 -7.373 -1.867 1.00 0.00 N ATOM 91 CA PRO A 8 -13.463 -6.449 -2.978 1.00 0.00 C ATOM 92 C PRO A 8 -12.312 -5.470 -3.175 1.00 0.00 C ATOM 93 O PRO A 8 -12.464 -4.265 -2.974 1.00 0.00 O ATOM 94 CB PRO A 8 -14.732 -5.709 -2.549 1.00 0.00 C ATOM 95 CG PRO A 8 -14.710 -5.758 -1.061 1.00 0.00 C ATOM 96 CD PRO A 8 -14.065 -7.068 -0.697 1.00 0.00 C ATOM 0 HA PRO A 8 -13.560 -6.969 -3.931 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -14.733 -4.681 -2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -15.625 -6.189 -2.948 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.147 -4.919 -0.652 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.719 -5.694 -0.654 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.474 -6.984 0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.808 -7.847 -0.525 1.00 0.00 H new ATOM 104 N CYS A 9 -11.157 -5.998 -3.569 1.00 0.00 N ATOM 105 CA CYS A 9 -9.971 -5.175 -3.794 1.00 0.00 C ATOM 106 C CYS A 9 -10.286 -3.990 -4.701 1.00 0.00 C ATOM 107 O CYS A 9 -11.409 -3.848 -5.186 1.00 0.00 O ATOM 108 CB CYS A 9 -8.852 -6.018 -4.409 1.00 0.00 C ATOM 109 SG CYS A 9 -8.211 -7.322 -3.308 1.00 0.00 S ATOM 0 H CYS A 9 -11.016 -6.994 -3.740 1.00 0.00 H new ATOM 0 HA CYS A 9 -9.642 -4.789 -2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -9.221 -6.480 -5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -8.030 -5.360 -4.692 1.00 0.00 H new ATOM 114 N SER A 10 -9.290 -3.141 -4.926 1.00 0.00 N ATOM 115 CA SER A 10 -9.462 -1.966 -5.773 1.00 0.00 C ATOM 116 C SER A 10 -10.512 -1.028 -5.189 1.00 0.00 C ATOM 117 O SER A 10 -11.212 -0.329 -5.923 1.00 0.00 O ATOM 118 CB SER A 10 -9.865 -2.386 -7.188 1.00 0.00 C ATOM 119 OG SER A 10 -9.259 -1.551 -8.159 1.00 0.00 O ATOM 0 H SER A 10 -8.354 -3.244 -4.534 1.00 0.00 H new ATOM 0 HA SER A 10 -8.511 -1.436 -5.817 1.00 0.00 H new ATOM 0 HB2 SER A 10 -9.572 -3.422 -7.361 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.949 -2.340 -7.290 1.00 0.00 H new ATOM 0 HG SER A 10 -9.531 -1.841 -9.055 1.00 0.00 H new ATOM 125 N ARG A 11 -10.617 -1.015 -3.865 1.00 0.00 N ATOM 126 CA ARG A 11 -11.582 -0.162 -3.181 1.00 0.00 C ATOM 127 C ARG A 11 -10.955 0.500 -1.957 1.00 0.00 C ATOM 128 O ARG A 11 -11.645 0.813 -0.987 1.00 0.00 O ATOM 129 CB ARG A 11 -12.809 -0.976 -2.764 1.00 0.00 C ATOM 130 CG ARG A 11 -14.124 -0.239 -2.960 1.00 0.00 C ATOM 131 CD ARG A 11 -15.234 -1.183 -3.396 1.00 0.00 C ATOM 132 NE ARG A 11 -16.474 -0.946 -2.661 1.00 0.00 N ATOM 133 CZ ARG A 11 -16.652 -1.271 -1.382 1.00 0.00 C ATOM 134 NH1 ARG A 11 -15.671 -1.844 -0.694 1.00 0.00 N ATOM 135 NH2 ARG A 11 -17.811 -1.023 -0.790 1.00 0.00 N ATOM 0 H ARG A 11 -10.045 -1.586 -3.243 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.892 0.620 -3.874 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.832 -1.902 -3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.711 -1.254 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.408 0.253 -2.030 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.996 0.543 -3.708 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.416 -1.060 -4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.914 -2.214 -3.244 1.00 0.00 H new ATOM 0 HE ARG A 11 -17.249 -0.506 -3.157 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.777 -2.037 -1.145 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.812 -2.091 0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.567 -0.583 -1.314 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.947 -1.272 0.190 1.00 0.00 H new ATOM 149 N GLY A 12 -9.643 0.709 -2.009 1.00 0.00 N ATOM 150 CA GLY A 12 -8.947 1.333 -0.899 1.00 0.00 C ATOM 151 C GLY A 12 -7.742 0.533 -0.443 1.00 0.00 C ATOM 152 O GLY A 12 -6.727 1.102 -0.043 1.00 0.00 O ATOM 0 H GLY A 12 -9.050 0.457 -2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.625 2.332 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.637 1.452 -0.063 1.00 0.00 H new ATOM 156 N SER A 13 -7.853 -0.791 -0.502 1.00 0.00 N ATOM 157 CA SER A 13 -6.764 -1.667 -0.088 1.00 0.00 C ATOM 158 C SER A 13 -5.861 -2.012 -1.269 1.00 0.00 C ATOM 159 O SER A 13 -6.331 -2.186 -2.393 1.00 0.00 O ATOM 160 CB SER A 13 -7.320 -2.949 0.535 1.00 0.00 C ATOM 161 OG SER A 13 -8.298 -3.540 -0.303 1.00 0.00 O ATOM 0 H SER A 13 -8.685 -1.279 -0.832 1.00 0.00 H new ATOM 0 HA SER A 13 -6.170 -1.137 0.657 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.508 -3.656 0.706 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.758 -2.724 1.508 1.00 0.00 H new ATOM 0 HG SER A 13 -8.637 -4.358 0.116 1.00 0.00 H new ATOM 167 N SER A 14 -4.562 -2.102 -1.005 1.00 0.00 N ATOM 168 CA SER A 14 -3.589 -2.418 -2.038 1.00 0.00 C ATOM 169 C SER A 14 -3.561 -3.916 -2.330 1.00 0.00 C ATOM 170 O SER A 14 -4.333 -4.686 -1.760 1.00 0.00 O ATOM 171 CB SER A 14 -2.200 -1.942 -1.613 1.00 0.00 C ATOM 172 OG SER A 14 -2.004 -2.114 -0.220 1.00 0.00 O ATOM 0 H SER A 14 -4.160 -1.959 -0.079 1.00 0.00 H new ATOM 0 HA SER A 14 -3.884 -1.900 -2.951 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.439 -2.497 -2.161 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.077 -0.891 -1.873 1.00 0.00 H new ATOM 0 HG SER A 14 -2.471 -2.922 0.079 1.00 0.00 H new ATOM 178 N TRP A 15 -2.661 -4.319 -3.223 1.00 0.00 N ATOM 179 CA TRP A 15 -2.523 -5.722 -3.596 1.00 0.00 C ATOM 180 C TRP A 15 -1.100 -6.208 -3.322 1.00 0.00 C ATOM 181 O TRP A 15 -0.176 -5.406 -3.195 1.00 0.00 O ATOM 182 CB TRP A 15 -2.883 -5.906 -5.077 1.00 0.00 C ATOM 183 CG TRP A 15 -2.354 -7.173 -5.687 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.315 -7.286 -6.565 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.841 -8.503 -5.467 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.125 -8.603 -6.903 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.049 -9.370 -6.244 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.869 -9.047 -4.691 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.252 -10.746 -6.265 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.069 -10.414 -4.712 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.264 -11.250 -5.495 1.00 0.00 C ATOM 0 H TRP A 15 -2.015 -3.691 -3.702 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.208 -6.319 -2.993 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.968 -5.892 -5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.498 -5.056 -5.641 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.728 -6.460 -6.939 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.411 -8.954 -7.542 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.496 -8.409 -4.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.633 -11.393 -6.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.859 -10.845 -4.115 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.446 -12.315 -5.491 1.00 0.00 H new ATOM 202 N SER A 16 -0.931 -7.523 -3.231 1.00 0.00 N ATOM 203 CA SER A 16 0.373 -8.107 -2.972 1.00 0.00 C ATOM 204 C SER A 16 0.619 -9.316 -3.866 1.00 0.00 C ATOM 205 O SER A 16 -0.069 -10.332 -3.758 1.00 0.00 O ATOM 206 CB SER A 16 0.494 -8.509 -1.502 1.00 0.00 C ATOM 207 OG SER A 16 -0.212 -7.610 -0.665 1.00 0.00 O ATOM 0 H SER A 16 -1.685 -8.203 -3.334 1.00 0.00 H new ATOM 0 HA SER A 16 1.129 -7.355 -3.198 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.106 -9.518 -1.365 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.545 -8.530 -1.213 1.00 0.00 H new ATOM 0 HG SER A 16 -1.059 -8.017 -0.389 1.00 0.00 H new ATOM 213 N ALA A 17 1.606 -9.201 -4.747 1.00 0.00 N ATOM 214 CA ALA A 17 1.947 -10.285 -5.659 1.00 0.00 C ATOM 215 C ALA A 17 2.934 -11.256 -5.016 1.00 0.00 C ATOM 216 O ALA A 17 3.024 -12.417 -5.415 1.00 0.00 O ATOM 217 CB ALA A 17 2.519 -9.726 -6.952 1.00 0.00 C ATOM 0 H ALA A 17 2.184 -8.367 -4.849 1.00 0.00 H new ATOM 0 HA ALA A 17 1.034 -10.835 -5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.769 -10.547 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.781 -9.080 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.418 -9.149 -6.733 1.00 0.00 H new ATOM 223 N ASP A 18 3.671 -10.774 -4.019 1.00 0.00 N ATOM 224 CA ASP A 18 4.650 -11.601 -3.322 1.00 0.00 C ATOM 225 C ASP A 18 4.000 -12.863 -2.763 1.00 0.00 C ATOM 226 O ASP A 18 4.640 -13.908 -2.656 1.00 0.00 O ATOM 227 CB ASP A 18 5.308 -10.807 -2.191 1.00 0.00 C ATOM 228 CG ASP A 18 6.531 -10.043 -2.656 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.457 -10.680 -3.203 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.565 -8.808 -2.474 1.00 0.00 O ATOM 0 H ASP A 18 3.609 -9.815 -3.676 1.00 0.00 H new ATOM 0 HA ASP A 18 5.414 -11.897 -4.041 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.584 -10.108 -1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.592 -11.489 -1.390 1.00 0.00 H new ATOM 235 N LEU A 19 2.721 -12.760 -2.410 1.00 0.00 N ATOM 236 CA LEU A 19 1.985 -13.896 -1.865 1.00 0.00 C ATOM 237 C LEU A 19 0.517 -13.856 -2.279 1.00 0.00 C ATOM 238 O LEU A 19 -0.332 -14.486 -1.650 1.00 0.00 O ATOM 239 CB LEU A 19 2.095 -13.920 -0.338 1.00 0.00 C ATOM 240 CG LEU A 19 2.108 -12.545 0.335 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.709 -11.949 0.355 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.665 -12.648 1.746 1.00 0.00 C ATOM 0 H LEU A 19 2.174 -11.903 -2.492 1.00 0.00 H new ATOM 0 HA LEU A 19 2.429 -14.805 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.260 -14.495 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.007 -14.450 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 19 2.755 -11.884 -0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.737 -10.972 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.345 -11.840 -0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.041 -12.608 0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.667 -11.661 2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.044 -13.324 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.684 -13.033 1.708 1.00 0.00 H new ATOM 254 N ASP A 20 0.227 -13.117 -3.348 1.00 0.00 N ATOM 255 CA ASP A 20 -1.138 -12.997 -3.859 1.00 0.00 C ATOM 256 C ASP A 20 -2.140 -12.763 -2.732 1.00 0.00 C ATOM 257 O ASP A 20 -2.793 -13.696 -2.264 1.00 0.00 O ATOM 258 CB ASP A 20 -1.522 -14.252 -4.643 1.00 0.00 C ATOM 259 CG ASP A 20 -0.587 -14.515 -5.807 1.00 0.00 C ATOM 260 OD1 ASP A 20 -0.292 -13.562 -6.560 1.00 0.00 O ATOM 261 OD2 ASP A 20 -0.149 -15.674 -5.968 1.00 0.00 O ATOM 0 H ASP A 20 0.921 -12.591 -3.879 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.168 -12.132 -4.522 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.515 -15.112 -3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.541 -14.147 -5.016 1.00 0.00 H new ATOM 266 N LYS A 21 -2.259 -11.512 -2.303 1.00 0.00 N ATOM 267 CA LYS A 21 -3.184 -11.156 -1.235 1.00 0.00 C ATOM 268 C LYS A 21 -3.268 -9.641 -1.068 1.00 0.00 C ATOM 269 O LYS A 21 -2.252 -8.949 -1.074 1.00 0.00 O ATOM 270 CB LYS A 21 -2.755 -11.808 0.082 1.00 0.00 C ATOM 271 CG LYS A 21 -3.867 -12.593 0.760 1.00 0.00 C ATOM 272 CD LYS A 21 -3.317 -13.769 1.554 1.00 0.00 C ATOM 273 CE LYS A 21 -3.485 -13.561 3.051 1.00 0.00 C ATOM 274 NZ LYS A 21 -2.638 -12.444 3.555 1.00 0.00 N ATOM 0 H LYS A 21 -1.726 -10.727 -2.679 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.172 -11.526 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.914 -12.475 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.400 -11.034 0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.426 -11.934 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.568 -12.956 0.008 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.829 -14.683 1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.261 -13.904 1.321 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.531 -13.352 3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.225 -14.480 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.781 -12.335 4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.637 -12.655 3.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.903 -11.562 3.072 1.00 0.00 H new ATOM 288 N CYS A 22 -4.488 -9.136 -0.919 1.00 0.00 N ATOM 289 CA CYS A 22 -4.707 -7.704 -0.751 1.00 0.00 C ATOM 290 C CYS A 22 -4.364 -7.268 0.670 1.00 0.00 C ATOM 291 O CYS A 22 -4.258 -8.095 1.575 1.00 0.00 O ATOM 292 CB CYS A 22 -6.160 -7.349 -1.072 1.00 0.00 C ATOM 293 SG CYS A 22 -6.398 -6.617 -2.725 1.00 0.00 S ATOM 0 H CYS A 22 -5.340 -9.697 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.052 -7.175 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.769 -8.250 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.527 -6.650 -0.320 1.00 0.00 H new ATOM 298 N MET A 23 -4.195 -5.963 0.859 1.00 0.00 N ATOM 299 CA MET A 23 -3.867 -5.420 2.169 1.00 0.00 C ATOM 300 C MET A 23 -4.107 -3.914 2.211 1.00 0.00 C ATOM 301 O MET A 23 -3.630 -3.174 1.349 1.00 0.00 O ATOM 302 CB MET A 23 -2.412 -5.731 2.526 1.00 0.00 C ATOM 303 CG MET A 23 -2.236 -6.272 3.933 1.00 0.00 C ATOM 304 SD MET A 23 -0.952 -7.533 4.038 1.00 0.00 S ATOM 305 CE MET A 23 -0.402 -7.317 5.729 1.00 0.00 C ATOM 0 H MET A 23 -4.280 -5.264 0.121 1.00 0.00 H new ATOM 0 HA MET A 23 -4.520 -5.892 2.903 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.019 -6.457 1.814 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.818 -4.824 2.417 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.989 -5.451 4.605 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.181 -6.692 4.277 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.098 -8.224 6.068 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.292 -6.478 5.781 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.262 -7.117 6.368 1.00 0.00 H new ATOM 315 N ASP A 24 -4.847 -3.467 3.220 1.00 0.00 N ATOM 316 CA ASP A 24 -5.149 -2.049 3.377 1.00 0.00 C ATOM 317 C ASP A 24 -3.869 -1.235 3.527 1.00 0.00 C ATOM 318 O ASP A 24 -2.822 -1.767 3.896 1.00 0.00 O ATOM 319 CB ASP A 24 -6.052 -1.830 4.593 1.00 0.00 C ATOM 320 CG ASP A 24 -7.524 -1.874 4.236 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.957 -1.056 3.398 1.00 0.00 O ATOM 322 OD2 ASP A 24 -8.245 -2.726 4.796 1.00 0.00 O ATOM 0 H ASP A 24 -5.249 -4.066 3.941 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.670 -1.712 2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.840 -2.593 5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.820 -0.866 5.046 1.00 0.00 H new ATOM 327 N CYS A 25 -3.960 0.058 3.236 1.00 0.00 N ATOM 328 CA CYS A 25 -2.808 0.949 3.337 1.00 0.00 C ATOM 329 C CYS A 25 -2.214 0.921 4.744 1.00 0.00 C ATOM 330 O CYS A 25 -1.030 1.202 4.933 1.00 0.00 O ATOM 331 CB CYS A 25 -3.210 2.379 2.966 1.00 0.00 C ATOM 332 SG CYS A 25 -2.301 3.058 1.540 1.00 0.00 S ATOM 0 H CYS A 25 -4.819 0.513 2.928 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.048 0.599 2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.278 2.400 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.049 3.026 3.828 1.00 0.00 H new ATOM 337 N ALA A 26 -3.042 0.581 5.728 1.00 0.00 N ATOM 338 CA ALA A 26 -2.595 0.518 7.114 1.00 0.00 C ATOM 339 C ALA A 26 -2.004 -0.848 7.440 1.00 0.00 C ATOM 340 O ALA A 26 -2.733 -1.808 7.691 1.00 0.00 O ATOM 341 CB ALA A 26 -3.747 0.834 8.055 1.00 0.00 C ATOM 0 H ALA A 26 -4.025 0.345 5.590 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.813 1.265 7.251 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.399 0.783 9.087 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.122 1.836 7.848 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.548 0.109 7.906 1.00 0.00 H new ATOM 347 N SER A 27 -0.679 -0.927 7.437 1.00 0.00 N ATOM 348 CA SER A 27 0.016 -2.173 7.734 1.00 0.00 C ATOM 349 C SER A 27 1.522 -1.947 7.805 1.00 0.00 C ATOM 350 O SER A 27 2.181 -2.377 8.752 1.00 0.00 O ATOM 351 CB SER A 27 -0.305 -3.226 6.673 1.00 0.00 C ATOM 352 OG SER A 27 -0.437 -4.512 7.254 1.00 0.00 O ATOM 0 H SER A 27 -0.063 -0.140 7.232 1.00 0.00 H new ATOM 0 HA SER A 27 -0.327 -2.532 8.704 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.228 -2.959 6.159 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.485 -3.242 5.922 1.00 0.00 H new ATOM 0 HG SER A 27 -1.308 -4.892 7.014 1.00 0.00 H new ATOM 358 N CYS A 28 2.060 -1.269 6.797 1.00 0.00 N ATOM 359 CA CYS A 28 3.484 -0.985 6.740 1.00 0.00 C ATOM 360 C CYS A 28 3.803 0.334 7.438 1.00 0.00 C ATOM 361 O CYS A 28 4.421 1.225 6.856 1.00 0.00 O ATOM 362 CB CYS A 28 3.959 -0.938 5.286 1.00 0.00 C ATOM 363 SG CYS A 28 3.194 0.388 4.297 1.00 0.00 S ATOM 0 H CYS A 28 1.527 -0.906 6.007 1.00 0.00 H new ATOM 0 HA CYS A 28 4.011 -1.786 7.259 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.041 -0.809 5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.747 -1.897 4.814 1.00 0.00 H new ATOM 368 N ARG A 29 3.374 0.452 8.691 1.00 0.00 N ATOM 369 CA ARG A 29 3.611 1.662 9.468 1.00 0.00 C ATOM 370 C ARG A 29 4.927 1.575 10.235 1.00 0.00 C ATOM 371 O ARG A 29 5.559 2.592 10.520 1.00 0.00 O ATOM 372 CB ARG A 29 2.454 1.901 10.441 1.00 0.00 C ATOM 373 CG ARG A 29 1.436 2.913 9.941 1.00 0.00 C ATOM 374 CD ARG A 29 0.889 3.761 11.078 1.00 0.00 C ATOM 375 NE ARG A 29 -0.403 4.356 10.745 1.00 0.00 N ATOM 376 CZ ARG A 29 -0.937 5.383 11.403 1.00 0.00 C ATOM 377 NH1 ARG A 29 -0.294 5.930 12.428 1.00 0.00 N ATOM 378 NH2 ARG A 29 -2.117 5.864 11.036 1.00 0.00 N ATOM 0 H ARG A 29 2.861 -0.276 9.189 1.00 0.00 H new ATOM 0 HA ARG A 29 3.675 2.500 8.774 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.949 0.954 10.631 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.857 2.244 11.394 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.899 3.558 9.195 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.616 2.392 9.447 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.785 3.146 11.972 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.601 4.551 11.316 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.926 3.962 9.963 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.614 5.564 12.715 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.708 6.717 12.928 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.615 5.447 10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.526 6.651 11.540 1.00 0.00 H new ATOM 392 N ALA A 30 5.334 0.354 10.573 1.00 0.00 N ATOM 393 CA ALA A 30 6.574 0.142 11.311 1.00 0.00 C ATOM 394 C ALA A 30 7.559 -0.704 10.511 1.00 0.00 C ATOM 395 O ALA A 30 8.756 -0.418 10.484 1.00 0.00 O ATOM 396 CB ALA A 30 6.281 -0.516 12.651 1.00 0.00 C ATOM 0 H ALA A 30 4.824 -0.500 10.348 1.00 0.00 H new ATOM 0 HA ALA A 30 7.033 1.115 11.484 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.214 -0.669 13.193 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.623 0.127 13.236 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.795 -1.478 12.486 1.00 0.00 H new ATOM 402 N ARG A 31 7.051 -1.747 9.863 1.00 0.00 N ATOM 403 CA ARG A 31 7.892 -2.635 9.067 1.00 0.00 C ATOM 404 C ARG A 31 7.644 -2.436 7.573 1.00 0.00 C ATOM 405 O ARG A 31 6.831 -3.137 6.972 1.00 0.00 O ATOM 406 CB ARG A 31 7.633 -4.093 9.449 1.00 0.00 C ATOM 407 CG ARG A 31 8.535 -4.599 10.563 1.00 0.00 C ATOM 408 CD ARG A 31 7.972 -4.260 11.933 1.00 0.00 C ATOM 409 NE ARG A 31 6.954 -5.217 12.359 1.00 0.00 N ATOM 410 CZ ARG A 31 6.064 -4.977 13.319 1.00 0.00 C ATOM 411 NH1 ARG A 31 6.063 -3.812 13.956 1.00 0.00 N ATOM 412 NH2 ARG A 31 5.172 -5.903 13.644 1.00 0.00 N ATOM 0 H ARG A 31 6.062 -1.998 9.873 1.00 0.00 H new ATOM 0 HA ARG A 31 8.933 -2.389 9.277 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.593 -4.200 9.758 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.770 -4.721 8.568 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.654 -5.679 10.474 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.527 -4.160 10.457 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.781 -4.243 12.663 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.541 -3.259 11.910 1.00 0.00 H new ATOM 0 HE ARG A 31 6.923 -6.124 11.893 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.747 -3.096 13.710 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.379 -3.633 14.691 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.168 -6.800 13.158 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.490 -5.718 14.380 1.00 0.00 H new ATOM 426 N PRO A 32 8.349 -1.475 6.952 1.00 0.00 N ATOM 427 CA PRO A 32 8.205 -1.190 5.522 1.00 0.00 C ATOM 428 C PRO A 32 8.877 -2.248 4.654 1.00 0.00 C ATOM 429 O PRO A 32 10.040 -2.109 4.276 1.00 0.00 O ATOM 430 CB PRO A 32 8.907 0.158 5.362 1.00 0.00 C ATOM 431 CG PRO A 32 9.936 0.174 6.440 1.00 0.00 C ATOM 432 CD PRO A 32 9.345 -0.593 7.594 1.00 0.00 C ATOM 0 HA PRO A 32 7.162 -1.183 5.206 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.363 0.253 4.377 1.00 0.00 H new ATOM 0 HB3 PRO A 32 8.206 0.986 5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.863 -0.287 6.100 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.177 1.196 6.734 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.105 -1.166 8.125 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.881 0.073 8.322 1.00 0.00 H new ATOM 440 N HIS A 33 8.138 -3.307 4.344 1.00 0.00 N ATOM 441 CA HIS A 33 8.661 -4.391 3.521 1.00 0.00 C ATOM 442 C HIS A 33 7.524 -5.222 2.934 1.00 0.00 C ATOM 443 O HIS A 33 7.392 -6.411 3.228 1.00 0.00 O ATOM 444 CB HIS A 33 9.591 -5.282 4.347 1.00 0.00 C ATOM 445 CG HIS A 33 10.680 -5.918 3.541 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.803 -5.238 3.124 1.00 0.00 N ATOM 447 CD2 HIS A 33 10.814 -7.182 3.072 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.581 -6.054 2.434 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.003 -7.240 2.389 1.00 0.00 N ATOM 0 H HIS A 33 7.174 -3.438 4.650 1.00 0.00 H new ATOM 0 HA HIS A 33 9.228 -3.953 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.039 -4.687 5.143 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.001 -6.063 4.827 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.115 -7.993 3.210 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.528 -5.795 1.984 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.379 -8.065 1.922 1.00 0.00 H new ATOM 458 N SER A 34 6.708 -4.588 2.100 1.00 0.00 N ATOM 459 CA SER A 34 5.587 -5.261 1.468 1.00 0.00 C ATOM 460 C SER A 34 5.282 -4.648 0.107 1.00 0.00 C ATOM 461 O SER A 34 5.245 -3.426 -0.042 1.00 0.00 O ATOM 462 CB SER A 34 4.347 -5.196 2.364 1.00 0.00 C ATOM 463 OG SER A 34 4.514 -4.245 3.400 1.00 0.00 O ATOM 0 H SER A 34 6.805 -3.605 1.847 1.00 0.00 H new ATOM 0 HA SER A 34 5.861 -6.306 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.475 -4.935 1.764 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.155 -6.178 2.796 1.00 0.00 H new ATOM 0 HG SER A 34 3.647 -4.060 3.817 1.00 0.00 H new ATOM 469 N ASP A 35 5.064 -5.504 -0.884 1.00 0.00 N ATOM 470 CA ASP A 35 4.762 -5.053 -2.237 1.00 0.00 C ATOM 471 C ASP A 35 3.536 -4.145 -2.251 1.00 0.00 C ATOM 472 O ASP A 35 3.503 -3.141 -2.963 1.00 0.00 O ATOM 473 CB ASP A 35 4.533 -6.252 -3.158 1.00 0.00 C ATOM 474 CG ASP A 35 4.342 -5.843 -4.605 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.306 -5.330 -5.209 1.00 0.00 O ATOM 476 OD2 ASP A 35 3.227 -6.036 -5.134 1.00 0.00 O ATOM 0 H ASP A 35 5.091 -6.518 -0.775 1.00 0.00 H new ATOM 0 HA ASP A 35 5.617 -4.482 -2.600 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.383 -6.930 -3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.655 -6.803 -2.820 1.00 0.00 H new ATOM 481 N PHE A 36 2.528 -4.504 -1.462 1.00 0.00 N ATOM 482 CA PHE A 36 1.301 -3.718 -1.388 1.00 0.00 C ATOM 483 C PHE A 36 1.585 -2.312 -0.870 1.00 0.00 C ATOM 484 O PHE A 36 0.907 -1.355 -1.244 1.00 0.00 O ATOM 485 CB PHE A 36 0.274 -4.413 -0.491 1.00 0.00 C ATOM 486 CG PHE A 36 0.694 -4.517 0.949 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.713 -3.395 1.762 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.066 -5.738 1.489 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.096 -3.489 3.087 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.449 -5.837 2.813 1.00 0.00 C ATOM 491 CZ PHE A 36 1.464 -4.711 3.613 1.00 0.00 C ATOM 0 H PHE A 36 2.536 -5.332 -0.866 1.00 0.00 H new ATOM 0 HA PHE A 36 0.891 -3.636 -2.395 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.669 -3.869 -0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.087 -5.415 -0.878 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.425 -2.436 1.356 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.056 -6.622 0.868 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.107 -2.607 3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.736 -6.794 3.222 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.763 -4.787 4.648 1.00 0.00 H new ATOM 501 N CYS A 37 2.591 -2.194 -0.011 1.00 0.00 N ATOM 502 CA CYS A 37 2.964 -0.902 0.553 1.00 0.00 C ATOM 503 C CYS A 37 3.633 -0.025 -0.500 1.00 0.00 C ATOM 504 O CYS A 37 3.527 1.201 -0.458 1.00 0.00 O ATOM 505 CB CYS A 37 3.902 -1.094 1.746 1.00 0.00 C ATOM 506 SG CYS A 37 4.327 0.451 2.613 1.00 0.00 S ATOM 0 H CYS A 37 3.162 -2.976 0.310 1.00 0.00 H new ATOM 0 HA CYS A 37 2.056 -0.404 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.436 -1.779 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.820 -1.569 1.400 1.00 0.00 H new ATOM 511 N LEU A 38 4.318 -0.661 -1.444 1.00 0.00 N ATOM 512 CA LEU A 38 5.003 0.061 -2.509 1.00 0.00 C ATOM 513 C LEU A 38 3.999 0.719 -3.451 1.00 0.00 C ATOM 514 O LEU A 38 4.282 1.758 -4.048 1.00 0.00 O ATOM 515 CB LEU A 38 5.910 -0.890 -3.295 1.00 0.00 C ATOM 516 CG LEU A 38 7.331 -1.028 -2.749 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.095 0.277 -2.911 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.301 -1.453 -1.288 1.00 0.00 C ATOM 0 H LEU A 38 4.413 -1.675 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 38 5.613 0.841 -2.054 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.447 -1.877 -3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.966 -0.544 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 38 7.846 -1.799 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.104 0.159 -2.517 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.147 0.540 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.582 1.069 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.321 -1.547 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.768 -0.704 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.793 -2.413 -1.199 1.00 0.00 H new ATOM 530 N GLY A 39 2.825 0.107 -3.579 1.00 0.00 N ATOM 531 CA GLY A 39 1.799 0.648 -4.449 1.00 0.00 C ATOM 532 C GLY A 39 0.838 1.563 -3.714 1.00 0.00 C ATOM 533 O GLY A 39 0.285 2.492 -4.300 1.00 0.00 O ATOM 0 H GLY A 39 2.567 -0.753 -3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.271 1.199 -5.262 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.241 -0.172 -4.901 1.00 0.00 H new ATOM 537 N CYS A 40 0.641 1.297 -2.426 1.00 0.00 N ATOM 538 CA CYS A 40 -0.260 2.103 -1.610 1.00 0.00 C ATOM 539 C CYS A 40 0.384 3.437 -1.244 1.00 0.00 C ATOM 540 O CYS A 40 -0.305 4.441 -1.068 1.00 0.00 O ATOM 541 CB CYS A 40 -0.647 1.344 -0.339 1.00 0.00 C ATOM 542 SG CYS A 40 -2.384 1.570 0.161 1.00 0.00 S ATOM 0 H CYS A 40 1.092 0.531 -1.926 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.159 2.302 -2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.459 0.281 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.000 1.668 0.476 1.00 0.00 H new ATOM 547 N ALA A 41 1.709 3.440 -1.134 1.00 0.00 N ATOM 548 CA ALA A 41 2.445 4.650 -0.790 1.00 0.00 C ATOM 549 C ALA A 41 2.181 5.760 -1.802 1.00 0.00 C ATOM 550 O ALA A 41 2.048 6.928 -1.437 1.00 0.00 O ATOM 551 CB ALA A 41 3.935 4.354 -0.703 1.00 0.00 C ATOM 0 H ALA A 41 2.294 2.617 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 41 2.097 4.993 0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.473 5.266 -0.445 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.112 3.600 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.289 3.983 -1.665 1.00 0.00 H new ATOM 557 N ALA A 42 2.105 5.386 -3.075 1.00 0.00 N ATOM 558 CA ALA A 42 1.856 6.349 -4.140 1.00 0.00 C ATOM 559 C ALA A 42 2.937 7.424 -4.175 1.00 0.00 C ATOM 560 O ALA A 42 2.948 8.333 -3.344 1.00 0.00 O ATOM 561 CB ALA A 42 0.484 6.983 -3.967 1.00 0.00 C ATOM 0 H ALA A 42 2.212 4.423 -3.394 1.00 0.00 H new ATOM 0 HA ALA A 42 1.882 5.816 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 42 0.311 7.700 -4.769 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -0.282 6.208 -4.002 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.439 7.495 -3.006 1.00 0.00 H new ATOM 567 N ALA A 43 3.843 7.315 -5.141 1.00 0.00 N ATOM 568 CA ALA A 43 4.928 8.279 -5.283 1.00 0.00 C ATOM 569 C ALA A 43 5.212 8.571 -6.754 1.00 0.00 C ATOM 570 O ALA A 43 5.124 7.680 -7.600 1.00 0.00 O ATOM 571 CB ALA A 43 6.182 7.767 -4.591 1.00 0.00 C ATOM 0 H ALA A 43 3.847 6.569 -5.837 1.00 0.00 H new ATOM 0 HA ALA A 43 4.620 9.210 -4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 43 6.984 8.496 -4.705 1.00 0.00 H new ATOM 0 HB2 ALA A 43 5.977 7.616 -3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.485 6.821 -5.040 1.00 0.00 H new ATOM 577 N PRO A 44 5.557 9.829 -7.082 1.00 0.00 N ATOM 578 CA PRO A 44 5.852 10.232 -8.461 1.00 0.00 C ATOM 579 C PRO A 44 7.211 9.721 -8.940 1.00 0.00 C ATOM 580 O PRO A 44 8.229 9.943 -8.284 1.00 0.00 O ATOM 581 CB PRO A 44 5.855 11.759 -8.385 1.00 0.00 C ATOM 582 CG PRO A 44 6.256 12.063 -6.983 1.00 0.00 C ATOM 583 CD PRO A 44 5.685 10.956 -6.138 1.00 0.00 C ATOM 0 HA PRO A 44 5.130 9.824 -9.169 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.555 12.190 -9.100 1.00 0.00 H new ATOM 0 HB3 PRO A 44 4.872 12.170 -8.614 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.341 12.106 -6.888 1.00 0.00 H new ATOM 0 HG3 PRO A 44 5.870 13.033 -6.668 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.342 10.708 -5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 44 4.721 11.233 -5.712 1.00 0.00 H new ATOM 591 N PRO A 45 7.250 9.030 -10.095 1.00 0.00 N ATOM 592 CA PRO A 45 8.498 8.495 -10.653 1.00 0.00 C ATOM 593 C PRO A 45 9.533 9.586 -10.921 1.00 0.00 C ATOM 594 O PRO A 45 10.719 9.297 -11.088 1.00 0.00 O ATOM 595 CB PRO A 45 8.062 7.844 -11.971 1.00 0.00 C ATOM 596 CG PRO A 45 6.600 7.604 -11.819 1.00 0.00 C ATOM 597 CD PRO A 45 6.090 8.716 -10.948 1.00 0.00 C ATOM 0 HA PRO A 45 8.980 7.804 -9.961 1.00 0.00 H new ATOM 0 HB2 PRO A 45 8.269 8.496 -12.820 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.599 6.912 -12.147 1.00 0.00 H new ATOM 0 HG2 PRO A 45 6.101 7.606 -12.788 1.00 0.00 H new ATOM 0 HG3 PRO A 45 6.409 6.632 -11.364 1.00 0.00 H new ATOM 0 HD2 PRO A 45 5.777 9.578 -11.537 1.00 0.00 H new ATOM 0 HD3 PRO A 45 5.228 8.403 -10.358 1.00 0.00 H new ATOM 605 N ALA A 46 9.078 10.838 -10.964 1.00 0.00 N ATOM 606 CA ALA A 46 9.960 11.976 -11.214 1.00 0.00 C ATOM 607 C ALA A 46 10.294 12.096 -12.701 1.00 0.00 C ATOM 608 O ALA A 46 11.054 11.290 -13.239 1.00 0.00 O ATOM 609 CB ALA A 46 11.237 11.860 -10.391 1.00 0.00 C ATOM 0 H ALA A 46 8.099 11.090 -10.828 1.00 0.00 H new ATOM 0 HA ALA A 46 9.433 12.880 -10.910 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.879 12.718 -10.593 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.986 11.836 -9.331 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.761 10.943 -10.660 1.00 0.00 H new ATOM 615 N PRO A 47 9.727 13.105 -13.388 1.00 0.00 N ATOM 616 CA PRO A 47 9.968 13.324 -14.821 1.00 0.00 C ATOM 617 C PRO A 47 11.450 13.498 -15.142 1.00 0.00 C ATOM 618 O PRO A 47 12.316 13.057 -14.388 1.00 0.00 O ATOM 619 CB PRO A 47 9.200 14.615 -15.125 1.00 0.00 C ATOM 620 CG PRO A 47 8.175 14.714 -14.050 1.00 0.00 C ATOM 621 CD PRO A 47 8.804 14.110 -12.828 1.00 0.00 C ATOM 0 HA PRO A 47 9.645 12.472 -15.419 1.00 0.00 H new ATOM 0 HB2 PRO A 47 9.863 15.480 -15.119 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.736 14.576 -16.111 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.894 15.752 -13.872 1.00 0.00 H new ATOM 0 HG3 PRO A 47 7.266 14.180 -14.326 1.00 0.00 H new ATOM 0 HD2 PRO A 47 9.333 14.857 -12.236 1.00 0.00 H new ATOM 0 HD3 PRO A 47 8.060 13.654 -12.175 1.00 0.00 H new ATOM 629 N PHE A 48 11.733 14.147 -16.270 1.00 0.00 N ATOM 630 CA PHE A 48 13.109 14.383 -16.699 1.00 0.00 C ATOM 631 C PHE A 48 13.762 13.088 -17.169 1.00 0.00 C ATOM 632 O PHE A 48 13.097 12.062 -17.315 1.00 0.00 O ATOM 633 CB PHE A 48 13.929 15.008 -15.564 1.00 0.00 C ATOM 634 CG PHE A 48 14.381 16.411 -15.854 1.00 0.00 C ATOM 635 CD1 PHE A 48 15.072 16.704 -17.018 1.00 0.00 C ATOM 636 CD2 PHE A 48 14.112 17.437 -14.962 1.00 0.00 C ATOM 637 CE1 PHE A 48 15.489 17.994 -17.288 1.00 0.00 C ATOM 638 CE2 PHE A 48 14.526 18.730 -15.226 1.00 0.00 C ATOM 639 CZ PHE A 48 15.215 19.008 -16.389 1.00 0.00 C ATOM 0 H PHE A 48 11.026 14.519 -16.904 1.00 0.00 H new ATOM 0 HA PHE A 48 13.085 15.080 -17.537 1.00 0.00 H new ATOM 0 HB2 PHE A 48 13.332 15.008 -14.652 1.00 0.00 H new ATOM 0 HB3 PHE A 48 14.803 14.385 -15.372 1.00 0.00 H new ATOM 0 HD1 PHE A 48 15.288 15.915 -17.723 1.00 0.00 H new ATOM 0 HD2 PHE A 48 13.573 17.225 -14.051 1.00 0.00 H new ATOM 0 HE1 PHE A 48 16.028 18.209 -18.199 1.00 0.00 H new ATOM 0 HE2 PHE A 48 14.310 19.521 -14.523 1.00 0.00 H new ATOM 0 HZ PHE A 48 15.540 20.017 -16.597 1.00 0.00 H new ATOM 649 N ARG A 49 15.070 13.141 -17.406 1.00 0.00 N ATOM 650 CA ARG A 49 15.814 11.973 -17.863 1.00 0.00 C ATOM 651 C ARG A 49 15.661 10.808 -16.890 1.00 0.00 C ATOM 652 O ARG A 49 15.207 10.985 -15.760 1.00 0.00 O ATOM 653 CB ARG A 49 17.295 12.321 -18.030 1.00 0.00 C ATOM 654 CG ARG A 49 17.955 12.801 -16.747 1.00 0.00 C ATOM 655 CD ARG A 49 18.248 14.292 -16.794 1.00 0.00 C ATOM 656 NE ARG A 49 18.877 14.766 -15.563 1.00 0.00 N ATOM 657 CZ ARG A 49 20.132 14.489 -15.218 1.00 0.00 C ATOM 658 NH1 ARG A 49 20.895 13.743 -16.008 1.00 0.00 N ATOM 659 NH2 ARG A 49 20.626 14.959 -14.081 1.00 0.00 N ATOM 0 H ARG A 49 15.636 13.981 -17.289 1.00 0.00 H new ATOM 0 HA ARG A 49 15.405 11.670 -18.827 1.00 0.00 H new ATOM 0 HB2 ARG A 49 17.827 11.443 -18.396 1.00 0.00 H new ATOM 0 HB3 ARG A 49 17.394 13.095 -18.792 1.00 0.00 H new ATOM 0 HG2 ARG A 49 17.305 12.584 -15.899 1.00 0.00 H new ATOM 0 HG3 ARG A 49 18.883 12.252 -16.587 1.00 0.00 H new ATOM 0 HD2 ARG A 49 18.901 14.507 -17.640 1.00 0.00 H new ATOM 0 HD3 ARG A 49 17.320 14.839 -16.961 1.00 0.00 H new ATOM 0 HE ARG A 49 18.322 15.343 -14.931 1.00 0.00 H new ATOM 0 HH11 ARG A 49 20.520 13.379 -16.884 1.00 0.00 H new ATOM 0 HH12 ARG A 49 21.856 13.534 -15.739 1.00 0.00 H new ATOM 0 HH21 ARG A 49 20.044 15.533 -13.471 1.00 0.00 H new ATOM 0 HH22 ARG A 49 21.588 14.747 -13.817 1.00 0.00 H new ATOM 673 N LEU A 50 16.044 9.617 -17.339 1.00 0.00 N ATOM 674 CA LEU A 50 15.951 8.420 -16.511 1.00 0.00 C ATOM 675 C LEU A 50 16.656 7.243 -17.178 1.00 0.00 C ATOM 676 O LEU A 50 16.274 6.816 -18.268 1.00 0.00 O ATOM 677 CB LEU A 50 14.485 8.069 -16.249 1.00 0.00 C ATOM 678 CG LEU A 50 14.261 6.795 -15.430 1.00 0.00 C ATOM 679 CD1 LEU A 50 14.091 7.131 -13.957 1.00 0.00 C ATOM 680 CD2 LEU A 50 13.050 6.034 -15.948 1.00 0.00 C ATOM 0 H LEU A 50 16.422 9.455 -18.272 1.00 0.00 H new ATOM 0 HA LEU A 50 16.444 8.625 -15.561 1.00 0.00 H new ATOM 0 HB2 LEU A 50 14.014 8.904 -15.730 1.00 0.00 H new ATOM 0 HB3 LEU A 50 13.976 7.961 -17.207 1.00 0.00 H new ATOM 0 HG LEU A 50 15.139 6.158 -15.538 1.00 0.00 H new ATOM 0 HD11 LEU A 50 13.933 6.213 -13.390 1.00 0.00 H new ATOM 0 HD12 LEU A 50 14.987 7.633 -13.592 1.00 0.00 H new ATOM 0 HD13 LEU A 50 13.231 7.788 -13.831 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.906 5.131 -15.354 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.164 6.664 -15.871 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.211 5.760 -16.991 1.00 0.00 H new ATOM 692 N LEU A 51 17.685 6.724 -16.518 1.00 0.00 N ATOM 693 CA LEU A 51 18.443 5.596 -17.047 1.00 0.00 C ATOM 694 C LEU A 51 18.450 4.433 -16.061 1.00 0.00 C ATOM 695 O LEU A 51 18.421 4.635 -14.847 1.00 0.00 O ATOM 696 CB LEU A 51 19.878 6.022 -17.363 1.00 0.00 C ATOM 697 CG LEU A 51 20.008 7.337 -18.135 1.00 0.00 C ATOM 698 CD1 LEU A 51 21.354 7.988 -17.856 1.00 0.00 C ATOM 699 CD2 LEU A 51 19.828 7.098 -19.626 1.00 0.00 C ATOM 0 H LEU A 51 18.014 7.066 -15.615 1.00 0.00 H new ATOM 0 HA LEU A 51 17.959 5.265 -17.966 1.00 0.00 H new ATOM 0 HB2 LEU A 51 20.429 6.112 -16.427 1.00 0.00 H new ATOM 0 HB3 LEU A 51 20.357 5.231 -17.940 1.00 0.00 H new ATOM 0 HG LEU A 51 19.223 8.014 -17.798 1.00 0.00 H new ATOM 0 HD11 LEU A 51 21.429 8.922 -18.413 1.00 0.00 H new ATOM 0 HD12 LEU A 51 21.445 8.194 -16.789 1.00 0.00 H new ATOM 0 HD13 LEU A 51 22.154 7.316 -18.165 1.00 0.00 H new ATOM 0 HD21 LEU A 51 19.923 8.043 -20.160 1.00 0.00 H new ATOM 0 HD22 LEU A 51 20.591 6.404 -19.978 1.00 0.00 H new ATOM 0 HD23 LEU A 51 18.840 6.675 -19.810 1.00 0.00 H new ATOM 711 N TRP A 52 18.488 3.215 -16.591 1.00 0.00 N ATOM 712 CA TRP A 52 18.498 2.018 -15.757 1.00 0.00 C ATOM 713 C TRP A 52 19.533 1.013 -16.260 1.00 0.00 C ATOM 714 O TRP A 52 19.182 -0.025 -16.822 1.00 0.00 O ATOM 715 CB TRP A 52 17.111 1.374 -15.736 1.00 0.00 C ATOM 716 CG TRP A 52 16.177 2.009 -14.752 1.00 0.00 C ATOM 717 CD1 TRP A 52 14.943 2.533 -15.014 1.00 0.00 C ATOM 718 CD2 TRP A 52 16.399 2.189 -13.349 1.00 0.00 C ATOM 719 NE1 TRP A 52 14.386 3.027 -13.860 1.00 0.00 N ATOM 720 CE2 TRP A 52 15.261 2.828 -12.824 1.00 0.00 C ATOM 721 CE3 TRP A 52 17.452 1.872 -12.486 1.00 0.00 C ATOM 722 CZ2 TRP A 52 15.144 3.154 -11.475 1.00 0.00 C ATOM 723 CZ3 TRP A 52 17.335 2.196 -11.146 1.00 0.00 C ATOM 724 CH2 TRP A 52 16.189 2.831 -10.653 1.00 0.00 C ATOM 0 H TRP A 52 18.512 3.030 -17.594 1.00 0.00 H new ATOM 0 HA TRP A 52 18.768 2.313 -14.743 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.674 1.436 -16.733 1.00 0.00 H new ATOM 0 HB3 TRP A 52 17.213 0.315 -15.498 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.474 2.556 -15.987 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.470 3.470 -13.786 1.00 0.00 H new ATOM 0 HE3 TRP A 52 18.340 1.383 -12.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 14.261 3.644 -11.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 18.141 1.955 -10.469 1.00 0.00 H new ATOM 0 HH2 TRP A 52 16.128 3.071 -9.602 1.00 0.00 H new ATOM 735 N PRO A 53 20.830 1.310 -16.062 1.00 0.00 N ATOM 736 CA PRO A 53 21.917 0.427 -16.497 1.00 0.00 C ATOM 737 C PRO A 53 21.989 -0.853 -15.671 1.00 0.00 C ATOM 738 O PRO A 53 22.323 -0.763 -14.470 1.00 0.00 O ATOM 739 CB PRO A 53 23.172 1.275 -16.282 1.00 0.00 C ATOM 740 CG PRO A 53 22.799 2.235 -15.207 1.00 0.00 C ATOM 741 CD PRO A 53 21.337 2.527 -15.399 1.00 0.00 C ATOM 742 OXT PRO A 53 21.711 -1.935 -16.230 1.00 0.00 O ATOM 0 HA PRO A 53 21.784 0.094 -17.526 1.00 0.00 H new ATOM 0 HB2 PRO A 53 24.021 0.659 -15.986 1.00 0.00 H new ATOM 0 HB3 PRO A 53 23.460 1.795 -17.195 1.00 0.00 H new ATOM 0 HG2 PRO A 53 22.985 1.808 -14.221 1.00 0.00 H new ATOM 0 HG3 PRO A 53 23.391 3.147 -15.276 1.00 0.00 H new ATOM 0 HD2 PRO A 53 20.835 2.706 -14.448 1.00 0.00 H new ATOM 0 HD3 PRO A 53 21.182 3.414 -16.013 1.00 0.00 H new TER 750 PRO A 53