USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 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 Single : A 1 GLU N :NH3+ 151:sc= 0.0259 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc=-0.00149 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 80:sc= 1.42 USER MOD Single : A 14 SER OG : rot 29:sc= 0.8 USER MOD Single : A 16 SER OG : rot 68:sc= 0.321 USER MOD Single : A 21 LYS NZ :NH3+ -168:sc= -0.0108 (180deg=-0.152) USER MOD Single : A 23 MET CE :methyl 157:sc= -0.037 (180deg=-1.09) USER MOD Single : A 27 SER OG : rot 143:sc= 0.633 USER MOD Single : A 33 HIS : no HD1:sc= -1.82 X(o=-1.8,f=-1.8) USER MOD Single : A 34 SER OG : rot -156:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.057 -8.347 -16.871 1.00 0.00 N ATOM 2 CA GLU A 1 -13.122 -8.625 -18.330 1.00 0.00 C ATOM 3 C GLU A 1 -11.990 -7.926 -19.077 1.00 0.00 C ATOM 4 O GLU A 1 -11.460 -6.916 -18.615 1.00 0.00 O ATOM 5 CB GLU A 1 -14.479 -8.148 -18.856 1.00 0.00 C ATOM 6 CG GLU A 1 -15.477 -9.273 -19.075 1.00 0.00 C ATOM 7 CD GLU A 1 -16.893 -8.875 -18.706 1.00 0.00 C ATOM 8 OE1 GLU A 1 -17.094 -8.373 -17.581 1.00 0.00 O ATOM 9 OE2 GLU A 1 -17.800 -9.067 -19.542 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.015 -8.384 -16.468 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.459 -9.061 -16.408 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.652 -7.402 -16.715 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.010 -9.696 -18.496 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.901 -7.432 -18.151 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.329 -7.619 -19.797 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -15.450 -9.579 -20.121 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -15.180 -10.138 -18.482 1.00 0.00 H new ATOM 18 N GLN A 2 -11.627 -8.472 -20.235 1.00 0.00 N ATOM 19 CA GLN A 2 -10.558 -7.905 -21.053 1.00 0.00 C ATOM 20 C GLN A 2 -9.200 -8.082 -20.380 1.00 0.00 C ATOM 21 O GLN A 2 -8.339 -8.805 -20.882 1.00 0.00 O ATOM 22 CB GLN A 2 -10.817 -6.419 -21.320 1.00 0.00 C ATOM 23 CG GLN A 2 -12.234 -6.123 -21.787 1.00 0.00 C ATOM 24 CD GLN A 2 -12.334 -4.817 -22.552 1.00 0.00 C ATOM 25 OE1 GLN A 2 -12.773 -4.790 -23.701 1.00 0.00 O ATOM 26 NE2 GLN A 2 -11.928 -3.726 -21.914 1.00 0.00 N ATOM 0 H GLN A 2 -12.058 -9.308 -20.629 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.545 -8.440 -22.003 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -10.618 -5.855 -20.409 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.113 -6.066 -22.074 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.582 -6.939 -22.421 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.897 -6.086 -20.923 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.571 -3.796 -20.961 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.973 -2.818 -22.377 1.00 0.00 H new ATOM 35 N ALA A 3 -9.014 -7.417 -19.245 1.00 0.00 N ATOM 36 CA ALA A 3 -7.759 -7.502 -18.506 1.00 0.00 C ATOM 37 C ALA A 3 -7.435 -8.947 -18.132 1.00 0.00 C ATOM 38 O ALA A 3 -8.333 -9.735 -17.837 1.00 0.00 O ATOM 39 CB ALA A 3 -7.823 -6.634 -17.259 1.00 0.00 C ATOM 0 H ALA A 3 -9.716 -6.813 -18.817 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.961 -7.135 -19.152 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.880 -6.706 -16.717 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.998 -5.597 -17.546 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.637 -6.976 -16.619 1.00 0.00 H new ATOM 45 N PRO A 4 -6.141 -9.315 -18.137 1.00 0.00 N ATOM 46 CA PRO A 4 -5.707 -10.673 -17.796 1.00 0.00 C ATOM 47 C PRO A 4 -6.241 -11.128 -16.442 1.00 0.00 C ATOM 48 O PRO A 4 -6.993 -12.099 -16.354 1.00 0.00 O ATOM 49 CB PRO A 4 -4.180 -10.563 -17.756 1.00 0.00 C ATOM 50 CG PRO A 4 -3.860 -9.402 -18.631 1.00 0.00 C ATOM 51 CD PRO A 4 -5.004 -8.439 -18.475 1.00 0.00 C ATOM 0 HA PRO A 4 -6.075 -11.408 -18.512 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.821 -10.403 -16.739 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.708 -11.475 -18.121 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.918 -8.940 -18.337 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.751 -9.714 -19.670 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.811 -7.709 -17.689 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.186 -7.879 -19.392 1.00 0.00 H new ATOM 59 N GLY A 5 -5.847 -10.421 -15.388 1.00 0.00 N ATOM 60 CA GLY A 5 -6.296 -10.767 -14.053 1.00 0.00 C ATOM 61 C GLY A 5 -6.165 -9.613 -13.079 1.00 0.00 C ATOM 62 O GLY A 5 -5.115 -8.977 -12.997 1.00 0.00 O ATOM 0 H GLY A 5 -5.225 -9.614 -15.435 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.337 -11.086 -14.095 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.717 -11.615 -13.687 1.00 0.00 H new ATOM 66 N THR A 6 -7.236 -9.341 -12.339 1.00 0.00 N ATOM 67 CA THR A 6 -7.237 -8.255 -11.365 1.00 0.00 C ATOM 68 C THR A 6 -8.014 -8.648 -10.113 1.00 0.00 C ATOM 69 O THR A 6 -9.101 -9.219 -10.199 1.00 0.00 O ATOM 70 CB THR A 6 -7.842 -6.993 -11.981 1.00 0.00 C ATOM 71 OG1 THR A 6 -7.289 -6.744 -13.262 1.00 0.00 O ATOM 72 CG2 THR A 6 -7.625 -5.754 -11.140 1.00 0.00 C ATOM 0 H THR A 6 -8.114 -9.858 -12.395 1.00 0.00 H new ATOM 0 HA THR A 6 -6.204 -8.053 -11.080 1.00 0.00 H new ATOM 0 HB THR A 6 -8.913 -7.188 -12.044 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.690 -5.934 -13.640 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.079 -4.895 -11.634 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.084 -5.894 -10.161 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.556 -5.580 -11.018 1.00 0.00 H new ATOM 80 N ALA A 7 -7.449 -8.340 -8.951 1.00 0.00 N ATOM 81 CA ALA A 7 -8.089 -8.660 -7.682 1.00 0.00 C ATOM 82 C ALA A 7 -9.063 -7.560 -7.265 1.00 0.00 C ATOM 83 O ALA A 7 -8.804 -6.377 -7.484 1.00 0.00 O ATOM 84 CB ALA A 7 -7.040 -8.876 -6.602 1.00 0.00 C ATOM 0 H ALA A 7 -6.549 -7.869 -8.862 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.656 -9.582 -7.811 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.532 -9.114 -5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.387 -9.700 -6.889 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.448 -7.968 -6.483 1.00 0.00 H new ATOM 90 N PRO A 8 -10.202 -7.936 -6.656 1.00 0.00 N ATOM 91 CA PRO A 8 -11.213 -6.975 -6.211 1.00 0.00 C ATOM 92 C PRO A 8 -10.845 -6.313 -4.886 1.00 0.00 C ATOM 93 O PRO A 8 -11.620 -6.345 -3.929 1.00 0.00 O ATOM 94 CB PRO A 8 -12.457 -7.844 -6.049 1.00 0.00 C ATOM 95 CG PRO A 8 -11.928 -9.183 -5.663 1.00 0.00 C ATOM 96 CD PRO A 8 -10.596 -9.327 -6.356 1.00 0.00 C ATOM 0 HA PRO A 8 -11.335 -6.148 -6.911 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.123 -7.445 -5.284 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.029 -7.895 -6.975 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.814 -9.259 -4.582 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.613 -9.974 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.864 -9.821 -5.717 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.680 -9.924 -7.264 1.00 0.00 H new ATOM 104 N CYS A 9 -9.660 -5.712 -4.836 1.00 0.00 N ATOM 105 CA CYS A 9 -9.194 -5.045 -3.628 1.00 0.00 C ATOM 106 C CYS A 9 -10.030 -3.802 -3.336 1.00 0.00 C ATOM 107 O CYS A 9 -10.215 -3.424 -2.180 1.00 0.00 O ATOM 108 CB CYS A 9 -7.717 -4.666 -3.767 1.00 0.00 C ATOM 109 SG CYS A 9 -6.655 -5.315 -2.436 1.00 0.00 S ATOM 0 H CYS A 9 -9.006 -5.674 -5.618 1.00 0.00 H new ATOM 0 HA CYS A 9 -9.305 -5.737 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.347 -5.033 -4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.632 -3.580 -3.788 1.00 0.00 H new ATOM 114 N SER A 10 -10.534 -3.173 -4.393 1.00 0.00 N ATOM 115 CA SER A 10 -11.352 -1.973 -4.253 1.00 0.00 C ATOM 116 C SER A 10 -10.558 -0.845 -3.601 1.00 0.00 C ATOM 117 O SER A 10 -9.396 -1.022 -3.235 1.00 0.00 O ATOM 118 CB SER A 10 -12.602 -2.277 -3.423 1.00 0.00 C ATOM 119 OG SER A 10 -13.384 -3.289 -4.033 1.00 0.00 O ATOM 0 H SER A 10 -10.390 -3.475 -5.357 1.00 0.00 H new ATOM 0 HA SER A 10 -11.654 -1.652 -5.250 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.310 -2.593 -2.421 1.00 0.00 H new ATOM 0 HB3 SER A 10 -13.197 -1.371 -3.311 1.00 0.00 H new ATOM 0 HG SER A 10 -14.176 -3.467 -3.483 1.00 0.00 H new ATOM 125 N ARG A 11 -11.192 0.314 -3.459 1.00 0.00 N ATOM 126 CA ARG A 11 -10.546 1.471 -2.853 1.00 0.00 C ATOM 127 C ARG A 11 -10.257 1.220 -1.376 1.00 0.00 C ATOM 128 O ARG A 11 -11.032 0.560 -0.685 1.00 0.00 O ATOM 129 CB ARG A 11 -11.425 2.713 -3.008 1.00 0.00 C ATOM 130 CG ARG A 11 -10.648 4.018 -2.961 1.00 0.00 C ATOM 131 CD ARG A 11 -9.814 4.215 -4.216 1.00 0.00 C ATOM 132 NE ARG A 11 -10.645 4.425 -5.398 1.00 0.00 N ATOM 133 CZ ARG A 11 -10.210 4.272 -6.647 1.00 0.00 C ATOM 134 NH1 ARG A 11 -8.956 3.909 -6.880 1.00 0.00 N ATOM 135 NH2 ARG A 11 -11.032 4.483 -7.666 1.00 0.00 N ATOM 0 H ARG A 11 -12.154 0.477 -3.756 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.600 1.638 -3.368 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.961 2.653 -3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.175 2.718 -2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.341 4.852 -2.849 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.998 4.024 -2.086 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.153 5.071 -4.081 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.179 3.343 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.616 4.705 -5.259 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.319 3.745 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.628 3.793 -7.839 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.998 4.763 -7.493 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.699 4.366 -8.623 1.00 0.00 H new ATOM 149 N GLY A 12 -9.136 1.752 -0.900 1.00 0.00 N ATOM 150 CA GLY A 12 -8.764 1.575 0.493 1.00 0.00 C ATOM 151 C GLY A 12 -7.539 0.698 0.660 1.00 0.00 C ATOM 152 O GLY A 12 -6.504 1.152 1.147 1.00 0.00 O ATOM 0 H GLY A 12 -8.479 2.302 -1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.573 2.550 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.600 1.133 1.036 1.00 0.00 H new ATOM 156 N SER A 13 -7.656 -0.562 0.255 1.00 0.00 N ATOM 157 CA SER A 13 -6.549 -1.506 0.364 1.00 0.00 C ATOM 158 C SER A 13 -5.755 -1.564 -0.937 1.00 0.00 C ATOM 159 O SER A 13 -5.924 -0.721 -1.817 1.00 0.00 O ATOM 160 CB SER A 13 -7.073 -2.899 0.720 1.00 0.00 C ATOM 161 OG SER A 13 -7.735 -3.493 -0.383 1.00 0.00 O ATOM 0 H SER A 13 -8.506 -0.953 -0.152 1.00 0.00 H new ATOM 0 HA SER A 13 -5.886 -1.162 1.158 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.244 -3.533 1.035 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.759 -2.828 1.564 1.00 0.00 H new ATOM 0 HG SER A 13 -7.072 -3.861 -1.003 1.00 0.00 H new ATOM 167 N SER A 14 -4.886 -2.565 -1.053 1.00 0.00 N ATOM 168 CA SER A 14 -4.068 -2.730 -2.246 1.00 0.00 C ATOM 169 C SER A 14 -3.554 -4.162 -2.372 1.00 0.00 C ATOM 170 O SER A 14 -3.034 -4.734 -1.414 1.00 0.00 O ATOM 171 CB SER A 14 -2.891 -1.752 -2.222 1.00 0.00 C ATOM 172 OG SER A 14 -3.266 -0.490 -2.745 1.00 0.00 O ATOM 0 H SER A 14 -4.732 -3.272 -0.335 1.00 0.00 H new ATOM 0 HA SER A 14 -4.694 -2.516 -3.112 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.533 -1.634 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.064 -2.159 -2.804 1.00 0.00 H new ATOM 0 HG SER A 14 -4.222 -0.341 -2.587 1.00 0.00 H new ATOM 178 N TRP A 15 -3.699 -4.731 -3.565 1.00 0.00 N ATOM 179 CA TRP A 15 -3.247 -6.094 -3.828 1.00 0.00 C ATOM 180 C TRP A 15 -1.737 -6.207 -3.617 1.00 0.00 C ATOM 181 O TRP A 15 -1.033 -5.200 -3.587 1.00 0.00 O ATOM 182 CB TRP A 15 -3.629 -6.501 -5.259 1.00 0.00 C ATOM 183 CG TRP A 15 -2.771 -7.584 -5.842 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.723 -7.423 -6.703 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.886 -8.994 -5.610 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.180 -8.644 -7.019 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.877 -9.623 -6.361 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.743 -9.785 -4.841 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.703 -11.003 -6.364 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.569 -11.156 -4.845 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.556 -11.753 -5.602 1.00 0.00 C ATOM 0 H TRP A 15 -4.127 -4.268 -4.367 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.736 -6.772 -3.129 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.667 -6.833 -5.265 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.572 -5.623 -5.902 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -1.372 -6.474 -7.080 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.387 -8.797 -7.642 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.528 -9.333 -4.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.921 -11.466 -6.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.226 -11.777 -4.254 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.445 -12.827 -5.585 1.00 0.00 H new ATOM 202 N SER A 16 -1.249 -7.436 -3.472 1.00 0.00 N ATOM 203 CA SER A 16 0.171 -7.670 -3.267 1.00 0.00 C ATOM 204 C SER A 16 0.639 -8.898 -4.042 1.00 0.00 C ATOM 205 O SER A 16 -0.043 -9.922 -4.077 1.00 0.00 O ATOM 206 CB SER A 16 0.478 -7.842 -1.775 1.00 0.00 C ATOM 207 OG SER A 16 -0.713 -7.886 -1.007 1.00 0.00 O ATOM 0 H SER A 16 -1.818 -8.282 -3.493 1.00 0.00 H new ATOM 0 HA SER A 16 0.712 -6.800 -3.640 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.047 -8.759 -1.622 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.104 -7.018 -1.433 1.00 0.00 H new ATOM 0 HG SER A 16 -1.201 -8.712 -1.207 1.00 0.00 H new ATOM 213 N ALA A 17 1.809 -8.786 -4.663 1.00 0.00 N ATOM 214 CA ALA A 17 2.371 -9.885 -5.439 1.00 0.00 C ATOM 215 C ALA A 17 3.377 -10.684 -4.615 1.00 0.00 C ATOM 216 O ALA A 17 3.633 -11.854 -4.898 1.00 0.00 O ATOM 217 CB ALA A 17 3.027 -9.354 -6.704 1.00 0.00 C ATOM 0 H ALA A 17 2.386 -7.945 -4.644 1.00 0.00 H new ATOM 0 HA ALA A 17 1.557 -10.554 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.443 -10.185 -7.274 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.284 -8.834 -7.309 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.825 -8.662 -6.437 1.00 0.00 H new ATOM 223 N ASP A 18 3.944 -10.046 -3.594 1.00 0.00 N ATOM 224 CA ASP A 18 4.923 -10.700 -2.732 1.00 0.00 C ATOM 225 C ASP A 18 4.352 -11.982 -2.132 1.00 0.00 C ATOM 226 O ASP A 18 5.067 -12.969 -1.957 1.00 0.00 O ATOM 227 CB ASP A 18 5.363 -9.749 -1.615 1.00 0.00 C ATOM 228 CG ASP A 18 6.864 -9.534 -1.598 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.601 -10.453 -2.016 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.304 -8.447 -1.167 1.00 0.00 O ATOM 0 H ASP A 18 3.742 -9.078 -3.344 1.00 0.00 H new ATOM 0 HA ASP A 18 5.789 -10.962 -3.340 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.862 -8.789 -1.741 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.045 -10.151 -0.653 1.00 0.00 H new ATOM 235 N LEU A 19 3.060 -11.960 -1.821 1.00 0.00 N ATOM 236 CA LEU A 19 2.394 -13.123 -1.243 1.00 0.00 C ATOM 237 C LEU A 19 1.056 -13.388 -1.930 1.00 0.00 C ATOM 238 O LEU A 19 0.201 -14.094 -1.397 1.00 0.00 O ATOM 239 CB LEU A 19 2.189 -12.917 0.264 1.00 0.00 C ATOM 240 CG LEU A 19 1.731 -14.150 1.061 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.222 -14.124 1.266 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.159 -15.442 0.375 1.00 0.00 C ATOM 0 H LEU A 19 2.454 -11.151 -1.959 1.00 0.00 H new ATOM 0 HA LEU A 19 3.030 -13.994 -1.399 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.126 -12.561 0.692 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.453 -12.125 0.405 1.00 0.00 H new ATOM 0 HG LEU A 19 2.214 -14.116 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.084 -15.004 1.832 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.055 -13.225 1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.277 -14.124 0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.821 -16.295 0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.718 -15.489 -0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.246 -15.467 0.292 1.00 0.00 H new ATOM 254 N ASP A 20 0.887 -12.821 -3.121 1.00 0.00 N ATOM 255 CA ASP A 20 -0.342 -12.992 -3.898 1.00 0.00 C ATOM 256 C ASP A 20 -1.582 -12.906 -3.010 1.00 0.00 C ATOM 257 O ASP A 20 -2.222 -13.916 -2.716 1.00 0.00 O ATOM 258 CB ASP A 20 -0.315 -14.330 -4.643 1.00 0.00 C ATOM 259 CG ASP A 20 -0.201 -14.152 -6.145 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.863 -13.692 -6.609 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.177 -14.473 -6.856 1.00 0.00 O ATOM 0 H ASP A 20 1.589 -12.235 -3.573 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.395 -12.180 -4.623 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.525 -14.925 -4.285 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.222 -14.889 -4.414 1.00 0.00 H new ATOM 266 N LYS A 21 -1.914 -11.692 -2.588 1.00 0.00 N ATOM 267 CA LYS A 21 -3.073 -11.466 -1.738 1.00 0.00 C ATOM 268 C LYS A 21 -3.353 -9.975 -1.598 1.00 0.00 C ATOM 269 O LYS A 21 -2.564 -9.142 -2.042 1.00 0.00 O ATOM 270 CB LYS A 21 -2.852 -12.094 -0.359 1.00 0.00 C ATOM 271 CG LYS A 21 -3.664 -13.357 -0.129 1.00 0.00 C ATOM 272 CD LYS A 21 -5.069 -13.037 0.352 1.00 0.00 C ATOM 273 CE LYS A 21 -5.884 -14.301 0.573 1.00 0.00 C ATOM 274 NZ LYS A 21 -6.121 -15.042 -0.697 1.00 0.00 N ATOM 0 H LYS A 21 -1.394 -10.847 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.938 -11.938 -2.204 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.794 -12.326 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.107 -11.363 0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.717 -13.930 -1.055 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.161 -13.985 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.016 -12.470 1.281 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.570 -12.403 -0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.364 -14.949 1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.841 -14.041 1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.841 -15.776 -0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.453 -14.381 -1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.235 -15.487 -1.010 1.00 0.00 H new ATOM 288 N CYS A 22 -4.481 -9.643 -0.979 1.00 0.00 N ATOM 289 CA CYS A 22 -4.857 -8.249 -0.783 1.00 0.00 C ATOM 290 C CYS A 22 -4.600 -7.817 0.657 1.00 0.00 C ATOM 291 O CYS A 22 -4.812 -8.586 1.594 1.00 0.00 O ATOM 292 CB CYS A 22 -6.331 -8.040 -1.139 1.00 0.00 C ATOM 293 SG CYS A 22 -6.601 -7.313 -2.789 1.00 0.00 S ATOM 0 H CYS A 22 -5.148 -10.318 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.244 -7.635 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.846 -8.999 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.787 -7.393 -0.389 1.00 0.00 H new ATOM 298 N MET A 23 -4.145 -6.581 0.824 1.00 0.00 N ATOM 299 CA MET A 23 -3.860 -6.045 2.144 1.00 0.00 C ATOM 300 C MET A 23 -4.106 -4.541 2.182 1.00 0.00 C ATOM 301 O MET A 23 -3.817 -3.829 1.219 1.00 0.00 O ATOM 302 CB MET A 23 -2.417 -6.352 2.545 1.00 0.00 C ATOM 303 CG MET A 23 -2.138 -6.131 4.023 1.00 0.00 C ATOM 304 SD MET A 23 -2.106 -7.671 4.962 1.00 0.00 S ATOM 305 CE MET A 23 -0.421 -7.662 5.570 1.00 0.00 C ATOM 0 H MET A 23 -3.966 -5.932 0.058 1.00 0.00 H new ATOM 0 HA MET A 23 -4.532 -6.523 2.856 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.190 -7.388 2.292 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.744 -5.726 1.959 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.181 -5.621 4.136 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.901 -5.473 4.438 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.352 -8.286 6.461 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.245 -8.053 4.801 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.129 -6.641 5.818 1.00 0.00 H new ATOM 315 N ASP A 24 -4.646 -4.063 3.298 1.00 0.00 N ATOM 316 CA ASP A 24 -4.935 -2.644 3.458 1.00 0.00 C ATOM 317 C ASP A 24 -3.664 -1.808 3.333 1.00 0.00 C ATOM 318 O ASP A 24 -2.561 -2.296 3.584 1.00 0.00 O ATOM 319 CB ASP A 24 -5.602 -2.388 4.811 1.00 0.00 C ATOM 320 CG ASP A 24 -6.886 -1.591 4.683 1.00 0.00 C ATOM 321 OD1 ASP A 24 -6.841 -0.482 4.112 1.00 0.00 O ATOM 322 OD2 ASP A 24 -7.937 -2.079 5.151 1.00 0.00 O ATOM 0 H ASP A 24 -4.892 -4.638 4.104 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.618 -2.347 2.663 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.817 -3.342 5.293 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.908 -1.852 5.459 1.00 0.00 H new ATOM 327 N CYS A 25 -3.828 -0.548 2.945 1.00 0.00 N ATOM 328 CA CYS A 25 -2.698 0.358 2.785 1.00 0.00 C ATOM 329 C CYS A 25 -2.052 0.670 4.132 1.00 0.00 C ATOM 330 O CYS A 25 -0.856 0.951 4.208 1.00 0.00 O ATOM 331 CB CYS A 25 -3.153 1.656 2.113 1.00 0.00 C ATOM 332 SG CYS A 25 -1.787 2.727 1.561 1.00 0.00 S ATOM 0 H CYS A 25 -4.735 -0.131 2.735 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.957 -0.133 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.776 1.408 1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.778 2.214 2.810 1.00 0.00 H new ATOM 337 N ALA A 26 -2.851 0.619 5.194 1.00 0.00 N ATOM 338 CA ALA A 26 -2.357 0.896 6.537 1.00 0.00 C ATOM 339 C ALA A 26 -1.834 -0.372 7.203 1.00 0.00 C ATOM 340 O ALA A 26 -2.609 -1.183 7.710 1.00 0.00 O ATOM 341 CB ALA A 26 -3.453 1.526 7.382 1.00 0.00 C ATOM 0 H ALA A 26 -3.844 0.388 5.149 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.528 1.599 6.455 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.070 1.728 8.383 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.776 2.460 6.922 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.300 0.843 7.448 1.00 0.00 H new ATOM 347 N SER A 27 -0.516 -0.533 7.200 1.00 0.00 N ATOM 348 CA SER A 27 0.113 -1.700 7.805 1.00 0.00 C ATOM 349 C SER A 27 1.627 -1.527 7.879 1.00 0.00 C ATOM 350 O SER A 27 2.248 -1.835 8.897 1.00 0.00 O ATOM 351 CB SER A 27 -0.232 -2.962 7.012 1.00 0.00 C ATOM 352 OG SER A 27 0.041 -2.788 5.633 1.00 0.00 O ATOM 0 H SER A 27 0.138 0.131 6.785 1.00 0.00 H new ATOM 0 HA SER A 27 -0.271 -1.802 8.820 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.342 -3.805 7.396 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.286 -3.205 7.150 1.00 0.00 H new ATOM 0 HG SER A 27 0.390 -3.625 5.260 1.00 0.00 H new ATOM 358 N CYS A 28 2.216 -1.034 6.795 1.00 0.00 N ATOM 359 CA CYS A 28 3.653 -0.821 6.734 1.00 0.00 C ATOM 360 C CYS A 28 4.028 0.547 7.299 1.00 0.00 C ATOM 361 O CYS A 28 4.713 1.334 6.646 1.00 0.00 O ATOM 362 CB CYS A 28 4.149 -0.949 5.291 1.00 0.00 C ATOM 363 SG CYS A 28 3.529 0.349 4.173 1.00 0.00 S ATOM 0 H CYS A 28 1.716 -0.774 5.945 1.00 0.00 H new ATOM 0 HA CYS A 28 4.134 -1.586 7.343 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.239 -0.925 5.289 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.851 -1.922 4.901 1.00 0.00 H new ATOM 368 N ARG A 29 3.574 0.824 8.516 1.00 0.00 N ATOM 369 CA ARG A 29 3.859 2.097 9.167 1.00 0.00 C ATOM 370 C ARG A 29 5.289 2.132 9.697 1.00 0.00 C ATOM 371 O ARG A 29 5.982 3.142 9.573 1.00 0.00 O ATOM 372 CB ARG A 29 2.873 2.341 10.312 1.00 0.00 C ATOM 373 CG ARG A 29 1.421 2.393 9.863 1.00 0.00 C ATOM 374 CD ARG A 29 0.580 3.256 10.792 1.00 0.00 C ATOM 375 NE ARG A 29 -0.584 2.536 11.302 1.00 0.00 N ATOM 376 CZ ARG A 29 -0.535 1.661 12.304 1.00 0.00 C ATOM 377 NH1 ARG A 29 0.619 1.394 12.904 1.00 0.00 N ATOM 378 NH2 ARG A 29 -1.641 1.051 12.706 1.00 0.00 N ATOM 0 H ARG A 29 3.007 0.184 9.072 1.00 0.00 H new ATOM 0 HA ARG A 29 3.747 2.887 8.425 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.987 1.551 11.054 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.126 3.280 10.805 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.367 2.789 8.849 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.012 1.383 9.833 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.193 3.593 11.628 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.250 4.148 10.259 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.488 2.714 10.864 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.473 1.860 12.598 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.652 0.723 13.671 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.530 1.252 12.248 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.603 0.381 13.474 1.00 0.00 H new ATOM 392 N ALA A 30 5.724 1.027 10.294 1.00 0.00 N ATOM 393 CA ALA A 30 7.070 0.938 10.848 1.00 0.00 C ATOM 394 C ALA A 30 7.885 -0.164 10.175 1.00 0.00 C ATOM 395 O ALA A 30 9.109 -0.074 10.087 1.00 0.00 O ATOM 396 CB ALA A 30 7.005 0.703 12.349 1.00 0.00 C ATOM 0 H ALA A 30 5.164 0.182 10.406 1.00 0.00 H new ATOM 0 HA ALA A 30 7.572 1.886 10.655 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.016 0.638 12.751 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.478 1.530 12.824 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.475 -0.228 12.549 1.00 0.00 H new ATOM 402 N ARG A 31 7.202 -1.206 9.710 1.00 0.00 N ATOM 403 CA ARG A 31 7.871 -2.325 9.055 1.00 0.00 C ATOM 404 C ARG A 31 7.625 -2.317 7.546 1.00 0.00 C ATOM 405 O ARG A 31 6.682 -2.939 7.059 1.00 0.00 O ATOM 406 CB ARG A 31 7.391 -3.646 9.657 1.00 0.00 C ATOM 407 CG ARG A 31 5.901 -3.894 9.475 1.00 0.00 C ATOM 408 CD ARG A 31 5.219 -4.214 10.796 1.00 0.00 C ATOM 409 NE ARG A 31 5.626 -5.516 11.321 1.00 0.00 N ATOM 410 CZ ARG A 31 5.261 -6.678 10.787 1.00 0.00 C ATOM 411 NH1 ARG A 31 4.482 -6.707 9.712 1.00 0.00 N ATOM 412 NH2 ARG A 31 5.674 -7.816 11.329 1.00 0.00 N ATOM 0 H ARG A 31 6.188 -1.299 9.774 1.00 0.00 H new ATOM 0 HA ARG A 31 8.943 -2.220 9.221 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.945 -4.466 9.201 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.625 -3.657 10.722 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.437 -3.014 9.030 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.752 -4.719 8.779 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.457 -3.439 11.524 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.138 -4.200 10.658 1.00 0.00 H new ATOM 0 HE ARG A 31 6.226 -5.534 12.146 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.160 -5.835 9.292 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.205 -7.601 9.307 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.272 -7.800 12.155 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.394 -8.707 10.919 1.00 0.00 H new ATOM 426 N PRO A 32 8.478 -1.609 6.783 1.00 0.00 N ATOM 427 CA PRO A 32 8.351 -1.527 5.326 1.00 0.00 C ATOM 428 C PRO A 32 8.843 -2.793 4.632 1.00 0.00 C ATOM 429 O PRO A 32 10.029 -2.923 4.326 1.00 0.00 O ATOM 430 CB PRO A 32 9.245 -0.341 4.969 1.00 0.00 C ATOM 431 CG PRO A 32 10.299 -0.342 6.022 1.00 0.00 C ATOM 432 CD PRO A 32 9.634 -0.837 7.280 1.00 0.00 C ATOM 0 HA PRO A 32 7.315 -1.413 5.007 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.677 -0.454 3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 32 8.684 0.594 4.969 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.130 -0.989 5.741 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.708 0.658 6.165 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.307 -1.459 7.871 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.320 -0.011 7.919 1.00 0.00 H new ATOM 440 N HIS A 33 7.927 -3.724 4.385 1.00 0.00 N ATOM 441 CA HIS A 33 8.270 -4.979 3.728 1.00 0.00 C ATOM 442 C HIS A 33 7.034 -5.626 3.115 1.00 0.00 C ATOM 443 O HIS A 33 6.639 -6.728 3.499 1.00 0.00 O ATOM 444 CB HIS A 33 8.923 -5.941 4.725 1.00 0.00 C ATOM 445 CG HIS A 33 10.288 -5.513 5.165 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.398 -5.573 4.348 1.00 0.00 N ATOM 447 CD2 HIS A 33 10.723 -5.018 6.349 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.454 -5.134 5.008 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.071 -4.791 6.223 1.00 0.00 N ATOM 0 H HIS A 33 6.941 -3.632 4.630 1.00 0.00 H new ATOM 0 HA HIS A 33 8.978 -4.760 2.929 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.281 -6.034 5.601 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.990 -6.930 4.272 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.122 -4.836 7.227 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.460 -5.067 4.620 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.679 -4.417 6.952 1.00 0.00 H new ATOM 458 N SER A 34 6.425 -4.936 2.157 1.00 0.00 N ATOM 459 CA SER A 34 5.235 -5.443 1.490 1.00 0.00 C ATOM 460 C SER A 34 5.014 -4.742 0.155 1.00 0.00 C ATOM 461 O SER A 34 5.201 -3.531 0.038 1.00 0.00 O ATOM 462 CB SER A 34 4.007 -5.267 2.382 1.00 0.00 C ATOM 463 OG SER A 34 3.811 -6.399 3.210 1.00 0.00 O ATOM 0 H SER A 34 6.737 -4.023 1.826 1.00 0.00 H new ATOM 0 HA SER A 34 5.386 -6.505 1.299 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.127 -4.377 3.000 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.124 -5.108 1.763 1.00 0.00 H new ATOM 0 HG SER A 34 2.870 -6.449 3.479 1.00 0.00 H new ATOM 469 N ASP A 35 4.617 -5.514 -0.850 1.00 0.00 N ATOM 470 CA ASP A 35 4.372 -4.978 -2.179 1.00 0.00 C ATOM 471 C ASP A 35 3.063 -4.194 -2.227 1.00 0.00 C ATOM 472 O ASP A 35 2.950 -3.204 -2.950 1.00 0.00 O ATOM 473 CB ASP A 35 4.340 -6.109 -3.209 1.00 0.00 C ATOM 474 CG ASP A 35 5.680 -6.311 -3.887 1.00 0.00 C ATOM 475 OD1 ASP A 35 6.512 -7.067 -3.344 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.898 -5.713 -4.962 1.00 0.00 O ATOM 0 H ASP A 35 4.458 -6.518 -0.766 1.00 0.00 H new ATOM 0 HA ASP A 35 5.187 -4.296 -2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.041 -7.035 -2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.584 -5.889 -3.963 1.00 0.00 H new ATOM 481 N PHE A 36 2.073 -4.643 -1.458 1.00 0.00 N ATOM 482 CA PHE A 36 0.774 -3.978 -1.428 1.00 0.00 C ATOM 483 C PHE A 36 0.912 -2.511 -1.031 1.00 0.00 C ATOM 484 O PHE A 36 0.098 -1.676 -1.422 1.00 0.00 O ATOM 485 CB PHE A 36 -0.183 -4.697 -0.473 1.00 0.00 C ATOM 486 CG PHE A 36 0.333 -4.827 0.933 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.485 -3.708 1.737 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.657 -6.070 1.452 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.952 -3.829 3.033 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.123 -6.196 2.747 1.00 0.00 C ATOM 491 CZ PHE A 36 1.272 -5.074 3.538 1.00 0.00 C ATOM 0 H PHE A 36 2.145 -5.460 -0.851 1.00 0.00 H new ATOM 0 HA PHE A 36 0.359 -4.020 -2.435 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.130 -4.159 -0.452 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.391 -5.692 -0.866 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.236 -2.732 1.347 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.544 -6.951 0.837 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.066 -2.950 3.650 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.370 -7.171 3.140 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.638 -5.170 4.550 1.00 0.00 H new ATOM 501 N CYS A 37 1.949 -2.202 -0.260 1.00 0.00 N ATOM 502 CA CYS A 37 2.187 -0.832 0.175 1.00 0.00 C ATOM 503 C CYS A 37 2.806 -0.015 -0.953 1.00 0.00 C ATOM 504 O CYS A 37 2.446 1.143 -1.164 1.00 0.00 O ATOM 505 CB CYS A 37 3.097 -0.811 1.404 1.00 0.00 C ATOM 506 SG CYS A 37 2.207 -0.629 2.983 1.00 0.00 S ATOM 0 H CYS A 37 2.635 -2.879 0.075 1.00 0.00 H new ATOM 0 HA CYS A 37 1.230 -0.386 0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.677 -1.734 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.808 0.009 1.303 1.00 0.00 H new ATOM 511 N LEU A 38 3.732 -0.631 -1.680 1.00 0.00 N ATOM 512 CA LEU A 38 4.393 0.035 -2.795 1.00 0.00 C ATOM 513 C LEU A 38 3.393 0.339 -3.906 1.00 0.00 C ATOM 514 O LEU A 38 3.586 1.265 -4.694 1.00 0.00 O ATOM 515 CB LEU A 38 5.529 -0.834 -3.336 1.00 0.00 C ATOM 516 CG LEU A 38 6.877 -0.646 -2.637 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.365 0.787 -2.797 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.769 -1.012 -1.165 1.00 0.00 C ATOM 0 H LEU A 38 4.041 -1.589 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 38 4.810 0.975 -2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.237 -1.881 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.655 -0.622 -4.398 1.00 0.00 H new ATOM 0 HG LEU A 38 7.604 -1.311 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.325 0.903 -2.294 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.481 1.016 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.639 1.470 -2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.737 -0.872 -0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.029 -0.372 -0.684 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.464 -2.054 -1.071 1.00 0.00 H new ATOM 530 N GLY A 39 2.320 -0.447 -3.961 1.00 0.00 N ATOM 531 CA GLY A 39 1.302 -0.247 -4.973 1.00 0.00 C ATOM 532 C GLY A 39 0.272 0.783 -4.558 1.00 0.00 C ATOM 533 O GLY A 39 -0.337 1.439 -5.404 1.00 0.00 O ATOM 0 H GLY A 39 2.139 -1.220 -3.320 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.775 0.070 -5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.803 -1.195 -5.176 1.00 0.00 H new ATOM 537 N CYS A 40 0.077 0.928 -3.251 1.00 0.00 N ATOM 538 CA CYS A 40 -0.884 1.889 -2.725 1.00 0.00 C ATOM 539 C CYS A 40 -0.500 3.306 -3.134 1.00 0.00 C ATOM 540 O CYS A 40 -1.363 4.152 -3.374 1.00 0.00 O ATOM 541 CB CYS A 40 -0.958 1.785 -1.201 1.00 0.00 C ATOM 542 SG CYS A 40 -2.124 2.954 -0.429 1.00 0.00 S ATOM 0 H CYS A 40 0.572 0.392 -2.538 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.864 1.659 -3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.247 0.769 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.036 1.954 -0.788 1.00 0.00 H new ATOM 547 N ALA A 41 0.802 3.554 -3.213 1.00 0.00 N ATOM 548 CA ALA A 41 1.313 4.859 -3.591 1.00 0.00 C ATOM 549 C ALA A 41 1.251 5.057 -5.103 1.00 0.00 C ATOM 550 O ALA A 41 2.021 4.451 -5.848 1.00 0.00 O ATOM 551 CB ALA A 41 2.740 5.024 -3.090 1.00 0.00 C ATOM 0 H ALA A 41 1.525 2.861 -3.018 1.00 0.00 H new ATOM 0 HA ALA A 41 0.685 5.620 -3.129 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.116 6.006 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.757 4.933 -2.004 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.371 4.251 -3.529 1.00 0.00 H new ATOM 557 N ALA A 42 0.330 5.905 -5.549 1.00 0.00 N ATOM 558 CA ALA A 42 0.171 6.180 -6.972 1.00 0.00 C ATOM 559 C ALA A 42 1.459 6.731 -7.573 1.00 0.00 C ATOM 560 O ALA A 42 2.024 7.703 -7.072 1.00 0.00 O ATOM 561 CB ALA A 42 -0.977 7.153 -7.196 1.00 0.00 C ATOM 0 H ALA A 42 -0.317 6.413 -4.946 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.060 5.241 -7.474 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.085 7.350 -8.263 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.901 6.720 -6.812 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -0.769 8.087 -6.674 1.00 0.00 H new ATOM 567 N ALA A 43 1.919 6.103 -8.651 1.00 0.00 N ATOM 568 CA ALA A 43 3.141 6.528 -9.322 1.00 0.00 C ATOM 569 C ALA A 43 2.880 6.836 -10.797 1.00 0.00 C ATOM 570 O ALA A 43 2.571 5.935 -11.578 1.00 0.00 O ATOM 571 CB ALA A 43 4.214 5.459 -9.187 1.00 0.00 C ATOM 0 H ALA A 43 1.463 5.297 -9.078 1.00 0.00 H new ATOM 0 HA ALA A 43 3.491 7.443 -8.843 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.122 5.789 -9.692 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.428 5.289 -8.132 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.863 4.532 -9.640 1.00 0.00 H new ATOM 577 N PRO A 44 3.002 8.113 -11.203 1.00 0.00 N ATOM 578 CA PRO A 44 2.777 8.523 -12.592 1.00 0.00 C ATOM 579 C PRO A 44 3.634 7.736 -13.585 1.00 0.00 C ATOM 580 O PRO A 44 3.129 7.256 -14.601 1.00 0.00 O ATOM 581 CB PRO A 44 3.166 10.004 -12.604 1.00 0.00 C ATOM 582 CG PRO A 44 3.021 10.449 -11.190 1.00 0.00 C ATOM 583 CD PRO A 44 3.368 9.256 -10.345 1.00 0.00 C ATOM 0 HA PRO A 44 1.748 8.339 -12.901 1.00 0.00 H new ATOM 0 HB2 PRO A 44 4.187 10.141 -12.959 1.00 0.00 H new ATOM 0 HB3 PRO A 44 2.518 10.577 -13.267 1.00 0.00 H new ATOM 0 HG2 PRO A 44 3.684 11.287 -10.974 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.004 10.787 -10.989 1.00 0.00 H new ATOM 0 HD2 PRO A 44 4.427 9.241 -10.086 1.00 0.00 H new ATOM 0 HD3 PRO A 44 2.810 9.251 -9.409 1.00 0.00 H new ATOM 591 N PRO A 45 4.946 7.590 -13.313 1.00 0.00 N ATOM 592 CA PRO A 45 5.852 6.857 -14.202 1.00 0.00 C ATOM 593 C PRO A 45 5.673 5.343 -14.106 1.00 0.00 C ATOM 594 O PRO A 45 6.283 4.590 -14.865 1.00 0.00 O ATOM 595 CB PRO A 45 7.238 7.266 -13.704 1.00 0.00 C ATOM 596 CG PRO A 45 7.043 7.570 -12.260 1.00 0.00 C ATOM 597 CD PRO A 45 5.650 8.126 -12.128 1.00 0.00 C ATOM 0 HA PRO A 45 5.671 7.092 -15.251 1.00 0.00 H new ATOM 0 HB2 PRO A 45 7.963 6.464 -13.846 1.00 0.00 H new ATOM 0 HB3 PRO A 45 7.613 8.135 -14.245 1.00 0.00 H new ATOM 0 HG2 PRO A 45 7.162 6.672 -11.654 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.783 8.290 -11.911 1.00 0.00 H new ATOM 0 HD2 PRO A 45 5.176 7.804 -11.201 1.00 0.00 H new ATOM 0 HD3 PRO A 45 5.653 9.216 -12.123 1.00 0.00 H new ATOM 605 N ALA A 46 4.833 4.902 -13.173 1.00 0.00 N ATOM 606 CA ALA A 46 4.578 3.478 -12.987 1.00 0.00 C ATOM 607 C ALA A 46 3.122 3.136 -13.297 1.00 0.00 C ATOM 608 O ALA A 46 2.351 2.797 -12.399 1.00 0.00 O ATOM 609 CB ALA A 46 4.933 3.058 -11.568 1.00 0.00 C ATOM 0 H ALA A 46 4.319 5.510 -12.536 1.00 0.00 H new ATOM 0 HA ALA A 46 5.209 2.926 -13.684 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.737 1.993 -11.444 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.989 3.257 -11.383 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.328 3.623 -10.859 1.00 0.00 H new ATOM 615 N PRO A 47 2.726 3.223 -14.579 1.00 0.00 N ATOM 616 CA PRO A 47 1.356 2.923 -15.003 1.00 0.00 C ATOM 617 C PRO A 47 1.057 1.428 -14.984 1.00 0.00 C ATOM 618 O PRO A 47 1.877 0.626 -14.536 1.00 0.00 O ATOM 619 CB PRO A 47 1.305 3.460 -16.434 1.00 0.00 C ATOM 620 CG PRO A 47 2.712 3.375 -16.916 1.00 0.00 C ATOM 621 CD PRO A 47 3.582 3.623 -15.713 1.00 0.00 C ATOM 0 HA PRO A 47 0.616 3.368 -14.338 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.636 2.866 -17.057 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.938 4.486 -16.460 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.917 2.396 -17.350 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.903 4.114 -17.694 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.498 3.033 -15.752 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.879 4.669 -15.642 1.00 0.00 H new ATOM 629 N PHE A 48 -0.122 1.059 -15.475 1.00 0.00 N ATOM 630 CA PHE A 48 -0.530 -0.340 -15.515 1.00 0.00 C ATOM 631 C PHE A 48 -0.336 -0.923 -16.912 1.00 0.00 C ATOM 632 O PHE A 48 0.099 -0.228 -17.830 1.00 0.00 O ATOM 633 CB PHE A 48 -1.993 -0.478 -15.087 1.00 0.00 C ATOM 634 CG PHE A 48 -2.164 -1.088 -13.725 1.00 0.00 C ATOM 635 CD1 PHE A 48 -1.987 -2.447 -13.534 1.00 0.00 C ATOM 636 CD2 PHE A 48 -2.500 -0.299 -12.636 1.00 0.00 C ATOM 637 CE1 PHE A 48 -2.141 -3.011 -12.282 1.00 0.00 C ATOM 638 CE2 PHE A 48 -2.656 -0.857 -11.382 1.00 0.00 C ATOM 639 CZ PHE A 48 -2.476 -2.214 -11.204 1.00 0.00 C ATOM 0 H PHE A 48 -0.811 1.710 -15.851 1.00 0.00 H new ATOM 0 HA PHE A 48 0.098 -0.897 -14.820 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.461 0.507 -15.097 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -2.521 -1.089 -15.819 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.725 -3.074 -14.373 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.641 0.763 -12.769 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.000 -4.073 -12.146 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -2.919 -0.232 -10.541 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.597 -2.652 -10.224 1.00 0.00 H new ATOM 649 N ARG A 49 -0.662 -2.203 -17.065 1.00 0.00 N ATOM 650 CA ARG A 49 -0.524 -2.876 -18.351 1.00 0.00 C ATOM 651 C ARG A 49 0.929 -2.850 -18.823 1.00 0.00 C ATOM 652 O ARG A 49 1.846 -2.663 -18.023 1.00 0.00 O ATOM 653 CB ARG A 49 -1.436 -2.217 -19.389 1.00 0.00 C ATOM 654 CG ARG A 49 -2.860 -2.006 -18.899 1.00 0.00 C ATOM 655 CD ARG A 49 -3.696 -3.265 -19.062 1.00 0.00 C ATOM 656 NE ARG A 49 -4.525 -3.529 -17.888 1.00 0.00 N ATOM 657 CZ ARG A 49 -5.688 -2.928 -17.649 1.00 0.00 C ATOM 658 NH1 ARG A 49 -6.162 -2.023 -18.498 1.00 0.00 N ATOM 659 NH2 ARG A 49 -6.380 -3.230 -16.559 1.00 0.00 N ATOM 0 H ARG A 49 -1.023 -2.793 -16.316 1.00 0.00 H new ATOM 0 HA ARG A 49 -0.822 -3.917 -18.231 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.012 -1.254 -19.674 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.457 -2.835 -20.287 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.845 -1.711 -17.850 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.320 -1.188 -19.454 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.333 -3.165 -19.941 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -3.039 -4.116 -19.240 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.192 -4.215 -17.211 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.634 -1.786 -19.338 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.054 -1.565 -18.310 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.021 -3.923 -15.903 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.271 -2.769 -16.377 1.00 0.00 H new ATOM 673 N LEU A 50 1.137 -3.042 -20.126 1.00 0.00 N ATOM 674 CA LEU A 50 2.480 -3.043 -20.700 1.00 0.00 C ATOM 675 C LEU A 50 3.269 -4.261 -20.229 1.00 0.00 C ATOM 676 O LEU A 50 2.974 -4.839 -19.183 1.00 0.00 O ATOM 677 CB LEU A 50 3.225 -1.754 -20.331 1.00 0.00 C ATOM 678 CG LEU A 50 3.377 -0.746 -21.471 1.00 0.00 C ATOM 679 CD1 LEU A 50 4.038 0.529 -20.971 1.00 0.00 C ATOM 680 CD2 LEU A 50 4.177 -1.351 -22.614 1.00 0.00 C ATOM 0 H LEU A 50 0.391 -3.199 -20.803 1.00 0.00 H new ATOM 0 HA LEU A 50 2.384 -3.092 -21.785 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.699 -1.271 -19.507 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.217 -2.018 -19.965 1.00 0.00 H new ATOM 0 HG LEU A 50 2.384 -0.494 -21.843 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.138 1.235 -21.796 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.426 0.973 -20.186 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.025 0.295 -20.572 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.275 -0.620 -23.416 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.167 -1.632 -22.256 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.663 -2.235 -22.990 1.00 0.00 H new ATOM 692 N LEU A 51 4.271 -4.648 -21.013 1.00 0.00 N ATOM 693 CA LEU A 51 5.101 -5.801 -20.681 1.00 0.00 C ATOM 694 C LEU A 51 5.747 -5.636 -19.308 1.00 0.00 C ATOM 695 O LEU A 51 5.599 -4.598 -18.661 1.00 0.00 O ATOM 696 CB LEU A 51 6.181 -6.001 -21.748 1.00 0.00 C ATOM 697 CG LEU A 51 6.387 -7.449 -22.195 1.00 0.00 C ATOM 698 CD1 LEU A 51 5.214 -7.918 -23.040 1.00 0.00 C ATOM 699 CD2 LEU A 51 7.692 -7.588 -22.965 1.00 0.00 C ATOM 0 H LEU A 51 4.528 -4.180 -21.882 1.00 0.00 H new ATOM 0 HA LEU A 51 4.459 -6.682 -20.653 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.924 -5.400 -22.620 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.126 -5.617 -21.364 1.00 0.00 H new ATOM 0 HG LEU A 51 6.443 -8.079 -21.308 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.378 -8.950 -23.349 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.296 -7.856 -22.455 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.125 -7.285 -23.923 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.823 -8.625 -23.275 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.665 -6.946 -23.846 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.525 -7.293 -22.326 1.00 0.00 H new ATOM 711 N TRP A 52 6.464 -6.666 -18.871 1.00 0.00 N ATOM 712 CA TRP A 52 7.135 -6.638 -17.576 1.00 0.00 C ATOM 713 C TRP A 52 8.115 -5.469 -17.489 1.00 0.00 C ATOM 714 O TRP A 52 8.010 -4.630 -16.594 1.00 0.00 O ATOM 715 CB TRP A 52 7.868 -7.959 -17.330 1.00 0.00 C ATOM 716 CG TRP A 52 7.549 -8.579 -16.004 1.00 0.00 C ATOM 717 CD1 TRP A 52 8.442 -9.021 -15.070 1.00 0.00 C ATOM 718 CD2 TRP A 52 6.246 -8.828 -15.463 1.00 0.00 C ATOM 719 NE1 TRP A 52 7.774 -9.528 -13.982 1.00 0.00 N ATOM 720 CE2 TRP A 52 6.426 -9.420 -14.198 1.00 0.00 C ATOM 721 CE3 TRP A 52 4.945 -8.605 -15.924 1.00 0.00 C ATOM 722 CZ2 TRP A 52 5.354 -9.794 -13.392 1.00 0.00 C ATOM 723 CZ3 TRP A 52 3.881 -8.976 -15.122 1.00 0.00 C ATOM 724 CH2 TRP A 52 4.092 -9.564 -13.868 1.00 0.00 C ATOM 0 H TRP A 52 6.596 -7.531 -19.395 1.00 0.00 H new ATOM 0 HA TRP A 52 6.376 -6.503 -16.806 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.611 -8.662 -18.123 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.942 -7.787 -17.393 1.00 0.00 H new ATOM 0 HD1 TRP A 52 9.516 -8.978 -15.172 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.211 -9.921 -13.148 1.00 0.00 H new ATOM 0 HE3 TRP A 52 4.774 -8.151 -16.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.513 -10.249 -12.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.871 -8.810 -15.468 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.241 -9.842 -13.264 1.00 0.00 H new ATOM 735 N PRO A 53 9.086 -5.397 -18.418 1.00 0.00 N ATOM 736 CA PRO A 53 10.082 -4.322 -18.432 1.00 0.00 C ATOM 737 C PRO A 53 9.492 -2.992 -18.887 1.00 0.00 C ATOM 738 O PRO A 53 10.230 -2.202 -19.514 1.00 0.00 O ATOM 739 CB PRO A 53 11.122 -4.818 -19.435 1.00 0.00 C ATOM 740 CG PRO A 53 10.361 -5.705 -20.359 1.00 0.00 C ATOM 741 CD PRO A 53 9.290 -6.354 -19.525 1.00 0.00 C ATOM 742 OXT PRO A 53 8.298 -2.749 -18.614 1.00 0.00 O ATOM 0 HA PRO A 53 10.487 -4.127 -17.439 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.582 -3.988 -19.972 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.926 -5.361 -18.937 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.925 -5.133 -21.178 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.014 -6.454 -20.807 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.375 -6.508 -20.096 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.604 -7.331 -19.158 1.00 0.00 H new TER 750 PRO A 53