USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=8 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+ -142:sc= 0.0279 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.978 K(o=-0.98,f=-0.16) 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= -0.203 USER MOD Single : A 14 SER OG : rot -152:sc= 0.0631 USER MOD Single : A 16 SER OG : rot 58:sc= 1.16 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 39:sc= 1.19 USER MOD Single : A 33 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-0.88) USER MOD Single : A 34 SER OG : rot 138:sc= 1.64 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.701 -18.921 -13.404 1.00 0.00 N ATOM 2 CA GLU A 1 -12.728 -18.285 -14.332 1.00 0.00 C ATOM 3 C GLU A 1 -12.514 -16.815 -13.983 1.00 0.00 C ATOM 4 O GLU A 1 -13.178 -16.274 -13.098 1.00 0.00 O ATOM 5 CB GLU A 1 -13.260 -18.416 -15.760 1.00 0.00 C ATOM 6 CG GLU A 1 -12.171 -18.655 -16.794 1.00 0.00 C ATOM 7 CD GLU A 1 -12.258 -20.032 -17.426 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.930 -21.022 -16.739 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.654 -20.119 -18.607 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.396 -19.893 -13.194 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.746 -18.374 -12.521 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.642 -18.941 -13.847 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.765 -18.788 -14.241 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.974 -19.239 -15.799 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.805 -17.509 -16.021 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.243 -17.896 -17.573 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.195 -18.537 -16.323 1.00 0.00 H new ATOM 18 N GLN A 2 -11.585 -16.175 -14.684 1.00 0.00 N ATOM 19 CA GLN A 2 -11.285 -14.767 -14.450 1.00 0.00 C ATOM 20 C GLN A 2 -10.428 -14.198 -15.576 1.00 0.00 C ATOM 21 O GLN A 2 -10.067 -14.908 -16.514 1.00 0.00 O ATOM 22 CB GLN A 2 -10.571 -14.592 -13.107 1.00 0.00 C ATOM 23 CG GLN A 2 -11.168 -13.495 -12.241 1.00 0.00 C ATOM 24 CD GLN A 2 -10.174 -12.936 -11.242 1.00 0.00 C ATOM 25 OE1 GLN A 2 -10.333 -13.103 -10.032 1.00 0.00 O ATOM 26 NE2 GLN A 2 -9.143 -12.267 -11.743 1.00 0.00 N ATOM 0 H GLN A 2 -11.026 -16.609 -15.419 1.00 0.00 H new ATOM 0 HA GLN A 2 -12.227 -14.219 -14.425 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -10.606 -15.535 -12.561 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -9.520 -14.368 -13.290 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.528 -12.689 -12.880 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.032 -13.889 -11.707 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -9.051 -12.153 -12.752 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.443 -11.867 -11.119 1.00 0.00 H new ATOM 35 N ALA A 3 -10.107 -12.911 -15.474 1.00 0.00 N ATOM 36 CA ALA A 3 -9.292 -12.244 -16.482 1.00 0.00 C ATOM 37 C ALA A 3 -9.058 -10.779 -16.119 1.00 0.00 C ATOM 38 O ALA A 3 -7.916 -10.329 -16.033 1.00 0.00 O ATOM 39 CB ALA A 3 -9.945 -12.356 -17.854 1.00 0.00 C ATOM 0 H ALA A 3 -10.399 -12.310 -14.703 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.323 -12.741 -16.515 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.324 -11.853 -18.595 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -10.050 -13.407 -18.122 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -10.929 -11.888 -17.828 1.00 0.00 H new ATOM 45 N PRO A 4 -10.141 -10.010 -15.902 1.00 0.00 N ATOM 46 CA PRO A 4 -10.041 -8.590 -15.546 1.00 0.00 C ATOM 47 C PRO A 4 -9.097 -8.349 -14.373 1.00 0.00 C ATOM 48 O PRO A 4 -8.274 -7.434 -14.405 1.00 0.00 O ATOM 49 CB PRO A 4 -11.475 -8.218 -15.162 1.00 0.00 C ATOM 50 CG PRO A 4 -12.329 -9.182 -15.910 1.00 0.00 C ATOM 51 CD PRO A 4 -11.545 -10.462 -15.983 1.00 0.00 C ATOM 0 HA PRO A 4 -9.635 -7.994 -16.364 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.631 -8.302 -14.087 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.705 -7.189 -15.438 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.281 -9.336 -15.401 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.558 -8.807 -16.908 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.798 -11.135 -15.164 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.741 -11.001 -16.910 1.00 0.00 H new ATOM 59 N GLY A 5 -9.222 -9.175 -13.339 1.00 0.00 N ATOM 60 CA GLY A 5 -8.373 -9.034 -12.171 1.00 0.00 C ATOM 61 C GLY A 5 -8.937 -8.058 -11.157 1.00 0.00 C ATOM 62 O GLY A 5 -10.026 -7.516 -11.346 1.00 0.00 O ATOM 0 H GLY A 5 -9.896 -9.939 -13.289 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.244 -10.008 -11.700 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.384 -8.698 -12.483 1.00 0.00 H new ATOM 66 N THR A 6 -8.192 -7.832 -10.078 1.00 0.00 N ATOM 67 CA THR A 6 -8.622 -6.914 -9.028 1.00 0.00 C ATOM 68 C THR A 6 -9.899 -7.411 -8.357 1.00 0.00 C ATOM 69 O THR A 6 -10.816 -7.891 -9.022 1.00 0.00 O ATOM 70 CB THR A 6 -8.845 -5.514 -9.604 1.00 0.00 C ATOM 71 OG1 THR A 6 -7.710 -5.085 -10.333 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.132 -4.471 -8.546 1.00 0.00 C ATOM 0 H THR A 6 -7.288 -8.272 -9.908 1.00 0.00 H new ATOM 0 HA THR A 6 -7.834 -6.868 -8.276 1.00 0.00 H new ATOM 0 HB THR A 6 -9.718 -5.603 -10.250 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.873 -4.189 -10.695 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.280 -3.501 -9.022 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.032 -4.747 -7.997 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.290 -4.412 -7.856 1.00 0.00 H new ATOM 80 N ALA A 7 -9.951 -7.291 -7.034 1.00 0.00 N ATOM 81 CA ALA A 7 -11.114 -7.728 -6.272 1.00 0.00 C ATOM 82 C ALA A 7 -11.545 -6.662 -5.268 1.00 0.00 C ATOM 83 O ALA A 7 -10.715 -5.914 -4.750 1.00 0.00 O ATOM 84 CB ALA A 7 -10.816 -9.038 -5.558 1.00 0.00 C ATOM 0 H ALA A 7 -9.201 -6.895 -6.468 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.936 -7.886 -6.970 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.694 -9.352 -4.993 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.564 -9.803 -6.292 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.977 -8.898 -4.877 1.00 0.00 H new ATOM 90 N PRO A 8 -12.855 -6.577 -4.979 1.00 0.00 N ATOM 91 CA PRO A 8 -13.394 -5.597 -4.034 1.00 0.00 C ATOM 92 C PRO A 8 -13.218 -6.026 -2.579 1.00 0.00 C ATOM 93 O PRO A 8 -14.178 -6.052 -1.809 1.00 0.00 O ATOM 94 CB PRO A 8 -14.875 -5.552 -4.402 1.00 0.00 C ATOM 95 CG PRO A 8 -15.178 -6.924 -4.899 1.00 0.00 C ATOM 96 CD PRO A 8 -13.916 -7.428 -5.554 1.00 0.00 C ATOM 0 HA PRO A 8 -12.886 -4.635 -4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.491 -5.297 -3.539 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -15.071 -4.800 -5.167 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -15.477 -7.577 -4.079 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -16.004 -6.906 -5.610 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.746 -8.482 -5.335 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.962 -7.331 -6.639 1.00 0.00 H new ATOM 104 N CYS A 9 -11.986 -6.362 -2.208 1.00 0.00 N ATOM 105 CA CYS A 9 -11.687 -6.787 -0.850 1.00 0.00 C ATOM 106 C CYS A 9 -11.537 -5.585 0.076 1.00 0.00 C ATOM 107 O CYS A 9 -10.424 -5.138 0.353 1.00 0.00 O ATOM 108 CB CYS A 9 -10.410 -7.629 -0.826 1.00 0.00 C ATOM 109 SG CYS A 9 -8.962 -6.805 -1.563 1.00 0.00 S ATOM 0 H CYS A 9 -11.179 -6.347 -2.832 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.520 -7.394 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.179 -7.890 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.593 -8.563 -1.358 1.00 0.00 H new ATOM 114 N SER A 10 -12.664 -5.065 0.552 1.00 0.00 N ATOM 115 CA SER A 10 -12.658 -3.912 1.445 1.00 0.00 C ATOM 116 C SER A 10 -12.093 -2.683 0.743 1.00 0.00 C ATOM 117 O SER A 10 -11.020 -2.737 0.142 1.00 0.00 O ATOM 118 CB SER A 10 -11.841 -4.217 2.703 1.00 0.00 C ATOM 119 OG SER A 10 -12.214 -3.366 3.773 1.00 0.00 O ATOM 0 H SER A 10 -13.593 -5.424 0.334 1.00 0.00 H new ATOM 0 HA SER A 10 -13.688 -3.702 1.732 1.00 0.00 H new ATOM 0 HB2 SER A 10 -11.989 -5.257 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.779 -4.094 2.489 1.00 0.00 H new ATOM 0 HG SER A 10 -11.679 -3.582 4.565 1.00 0.00 H new ATOM 125 N ARG A 11 -12.823 -1.575 0.819 1.00 0.00 N ATOM 126 CA ARG A 11 -12.395 -0.332 0.188 1.00 0.00 C ATOM 127 C ARG A 11 -11.150 0.225 0.870 1.00 0.00 C ATOM 128 O ARG A 11 -11.103 0.347 2.095 1.00 0.00 O ATOM 129 CB ARG A 11 -13.524 0.701 0.232 1.00 0.00 C ATOM 130 CG ARG A 11 -13.837 1.317 -1.122 1.00 0.00 C ATOM 131 CD ARG A 11 -15.215 1.961 -1.139 1.00 0.00 C ATOM 132 NE ARG A 11 -15.136 3.420 -1.150 1.00 0.00 N ATOM 133 CZ ARG A 11 -14.934 4.159 -0.062 1.00 0.00 C ATOM 134 NH1 ARG A 11 -14.800 3.584 1.127 1.00 0.00 N ATOM 135 NH2 ARG A 11 -14.870 5.481 -0.161 1.00 0.00 N ATOM 0 H ARG A 11 -13.714 -1.513 1.312 1.00 0.00 H new ATOM 0 HA ARG A 11 -12.149 -0.547 -0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -14.424 0.227 0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.253 1.494 0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -13.082 2.065 -1.365 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.784 0.548 -1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.764 1.621 -2.017 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.779 1.635 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.242 3.900 -2.044 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.852 2.569 1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.645 4.157 1.956 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.976 5.930 -1.071 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.715 6.048 0.673 1.00 0.00 H new ATOM 149 N GLY A 12 -10.145 0.564 0.070 1.00 0.00 N ATOM 150 CA GLY A 12 -8.915 1.106 0.614 1.00 0.00 C ATOM 151 C GLY A 12 -7.894 0.031 0.929 1.00 0.00 C ATOM 152 O GLY A 12 -7.456 -0.104 2.072 1.00 0.00 O ATOM 0 H GLY A 12 -10.161 0.473 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.487 1.811 -0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.139 1.666 1.522 1.00 0.00 H new ATOM 156 N SER A 13 -7.515 -0.738 -0.086 1.00 0.00 N ATOM 157 CA SER A 13 -6.539 -1.807 0.089 1.00 0.00 C ATOM 158 C SER A 13 -5.758 -2.045 -1.199 1.00 0.00 C ATOM 159 O SER A 13 -6.324 -2.032 -2.291 1.00 0.00 O ATOM 160 CB SER A 13 -7.236 -3.097 0.525 1.00 0.00 C ATOM 161 OG SER A 13 -6.311 -4.167 0.629 1.00 0.00 O ATOM 0 H SER A 13 -7.869 -0.641 -1.038 1.00 0.00 H new ATOM 0 HA SER A 13 -5.838 -1.503 0.866 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.727 -2.942 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.015 -3.354 -0.193 1.00 0.00 H new ATOM 0 HG SER A 13 -6.781 -4.979 0.911 1.00 0.00 H new ATOM 167 N SER A 14 -4.453 -2.257 -1.061 1.00 0.00 N ATOM 168 CA SER A 14 -3.593 -2.492 -2.207 1.00 0.00 C ATOM 169 C SER A 14 -3.459 -3.984 -2.501 1.00 0.00 C ATOM 170 O SER A 14 -4.011 -4.821 -1.787 1.00 0.00 O ATOM 171 CB SER A 14 -2.211 -1.881 -1.968 1.00 0.00 C ATOM 172 OG SER A 14 -1.407 -2.730 -1.169 1.00 0.00 O ATOM 0 H SER A 14 -3.970 -2.270 -0.163 1.00 0.00 H new ATOM 0 HA SER A 14 -4.051 -2.014 -3.073 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.719 -1.704 -2.924 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.318 -0.912 -1.480 1.00 0.00 H new ATOM 0 HG SER A 14 -0.759 -2.191 -0.669 1.00 0.00 H new ATOM 178 N TRP A 15 -2.717 -4.306 -3.555 1.00 0.00 N ATOM 179 CA TRP A 15 -2.500 -5.694 -3.950 1.00 0.00 C ATOM 180 C TRP A 15 -1.062 -6.116 -3.652 1.00 0.00 C ATOM 181 O TRP A 15 -0.182 -5.273 -3.480 1.00 0.00 O ATOM 182 CB TRP A 15 -2.818 -5.871 -5.442 1.00 0.00 C ATOM 183 CG TRP A 15 -2.162 -7.064 -6.071 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.051 -7.063 -6.863 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.576 -8.432 -5.962 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.747 -8.344 -7.253 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.669 -9.202 -6.712 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.624 -9.080 -5.301 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.779 -10.585 -6.821 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.732 -10.453 -5.411 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.814 -11.193 -6.165 1.00 0.00 C ATOM 0 H TRP A 15 -2.254 -3.622 -4.154 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.168 -6.333 -3.373 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.898 -5.957 -5.565 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.507 -4.974 -5.978 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.492 -6.182 -7.143 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.037 -8.613 -7.848 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.336 -8.518 -4.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.072 -11.158 -7.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.539 -10.964 -4.906 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.925 -12.265 -6.230 1.00 0.00 H new ATOM 202 N SER A 16 -0.829 -7.423 -3.592 1.00 0.00 N ATOM 203 CA SER A 16 0.497 -7.949 -3.316 1.00 0.00 C ATOM 204 C SER A 16 0.750 -9.232 -4.103 1.00 0.00 C ATOM 205 O SER A 16 -0.156 -10.043 -4.294 1.00 0.00 O ATOM 206 CB SER A 16 0.669 -8.209 -1.817 1.00 0.00 C ATOM 207 OG SER A 16 -0.586 -8.270 -1.162 1.00 0.00 O ATOM 0 H SER A 16 -1.545 -8.136 -3.732 1.00 0.00 H new ATOM 0 HA SER A 16 1.227 -7.203 -3.631 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.207 -9.145 -1.667 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.275 -7.418 -1.375 1.00 0.00 H new ATOM 0 HG SER A 16 -1.133 -8.975 -1.567 1.00 0.00 H new ATOM 213 N ALA A 17 1.987 -9.408 -4.555 1.00 0.00 N ATOM 214 CA ALA A 17 2.359 -10.591 -5.321 1.00 0.00 C ATOM 215 C ALA A 17 3.120 -11.595 -4.458 1.00 0.00 C ATOM 216 O ALA A 17 3.229 -12.769 -4.810 1.00 0.00 O ATOM 217 CB ALA A 17 3.194 -10.194 -6.530 1.00 0.00 C ATOM 0 H ALA A 17 2.749 -8.746 -4.404 1.00 0.00 H new ATOM 0 HA ALA A 17 1.443 -11.071 -5.664 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.465 -11.087 -7.094 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.616 -9.524 -7.167 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.099 -9.687 -6.196 1.00 0.00 H new ATOM 223 N ASP A 18 3.647 -11.128 -3.328 1.00 0.00 N ATOM 224 CA ASP A 18 4.398 -11.988 -2.420 1.00 0.00 C ATOM 225 C ASP A 18 3.592 -13.228 -2.043 1.00 0.00 C ATOM 226 O ASP A 18 4.156 -14.296 -1.797 1.00 0.00 O ATOM 227 CB ASP A 18 4.783 -11.215 -1.157 1.00 0.00 C ATOM 228 CG ASP A 18 5.906 -10.226 -1.404 1.00 0.00 C ATOM 229 OD1 ASP A 18 5.928 -9.613 -2.492 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.762 -10.063 -0.509 1.00 0.00 O ATOM 0 H ASP A 18 3.567 -10.159 -3.021 1.00 0.00 H new ATOM 0 HA ASP A 18 5.303 -12.311 -2.935 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.910 -10.682 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.086 -11.919 -0.382 1.00 0.00 H new ATOM 235 N LEU A 19 2.272 -13.083 -2.001 1.00 0.00 N ATOM 236 CA LEU A 19 1.392 -14.195 -1.656 1.00 0.00 C ATOM 237 C LEU A 19 0.046 -14.075 -2.366 1.00 0.00 C ATOM 238 O LEU A 19 -0.951 -14.645 -1.925 1.00 0.00 O ATOM 239 CB LEU A 19 1.178 -14.258 -0.140 1.00 0.00 C ATOM 240 CG LEU A 19 1.250 -12.914 0.586 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.071 -12.035 0.201 1.00 0.00 C ATOM 242 CD2 LEU A 19 1.291 -13.124 2.092 1.00 0.00 C ATOM 0 H LEU A 19 1.788 -12.208 -2.201 1.00 0.00 H new ATOM 0 HA LEU A 19 1.874 -15.115 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.203 -14.706 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.926 -14.925 0.289 1.00 0.00 H new ATOM 0 HG LEU A 19 2.167 -12.408 0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.140 -11.083 0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.086 -11.857 -0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.859 -12.534 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.342 -12.157 2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.391 -13.651 2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.169 -13.715 2.353 1.00 0.00 H new ATOM 254 N ASP A 20 0.027 -13.333 -3.471 1.00 0.00 N ATOM 255 CA ASP A 20 -1.195 -13.139 -4.249 1.00 0.00 C ATOM 256 C ASP A 20 -2.381 -12.802 -3.348 1.00 0.00 C ATOM 257 O ASP A 20 -3.176 -13.673 -2.996 1.00 0.00 O ATOM 258 CB ASP A 20 -1.503 -14.391 -5.074 1.00 0.00 C ATOM 259 CG ASP A 20 -1.317 -14.164 -6.561 1.00 0.00 C ATOM 260 OD1 ASP A 20 -0.169 -13.911 -6.984 1.00 0.00 O ATOM 261 OD2 ASP A 20 -2.318 -14.240 -7.303 1.00 0.00 O ATOM 0 H ASP A 20 0.845 -12.855 -3.849 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.031 -12.297 -4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.855 -15.205 -4.750 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.529 -14.705 -4.883 1.00 0.00 H new ATOM 266 N LYS A 21 -2.492 -11.530 -2.982 1.00 0.00 N ATOM 267 CA LYS A 21 -3.578 -11.071 -2.127 1.00 0.00 C ATOM 268 C LYS A 21 -3.530 -9.556 -1.964 1.00 0.00 C ATOM 269 O LYS A 21 -2.608 -8.901 -2.449 1.00 0.00 O ATOM 270 CB LYS A 21 -3.502 -11.752 -0.757 1.00 0.00 C ATOM 271 CG LYS A 21 -4.718 -12.605 -0.435 1.00 0.00 C ATOM 272 CD LYS A 21 -5.825 -11.779 0.201 1.00 0.00 C ATOM 273 CE LYS A 21 -6.772 -12.648 1.013 1.00 0.00 C ATOM 274 NZ LYS A 21 -8.072 -11.967 1.271 1.00 0.00 N ATOM 0 H LYS A 21 -1.841 -10.798 -3.265 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.523 -11.338 -2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.610 -12.377 -0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.389 -10.989 0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.089 -13.071 -1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.430 -13.411 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.387 -11.016 0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.384 -11.258 -0.576 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.952 -13.583 0.482 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.303 -12.906 1.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.688 -12.594 1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.904 -11.088 1.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.533 -11.744 0.366 1.00 0.00 H new ATOM 288 N CYS A 22 -4.526 -9.005 -1.283 1.00 0.00 N ATOM 289 CA CYS A 22 -4.592 -7.565 -1.061 1.00 0.00 C ATOM 290 C CYS A 22 -4.387 -7.234 0.414 1.00 0.00 C ATOM 291 O CYS A 22 -4.835 -7.968 1.294 1.00 0.00 O ATOM 292 CB CYS A 22 -5.936 -7.013 -1.539 1.00 0.00 C ATOM 293 SG CYS A 22 -7.380 -7.729 -0.689 1.00 0.00 S ATOM 0 H CYS A 22 -5.299 -9.531 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.793 -7.097 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.944 -5.932 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.031 -7.195 -2.610 1.00 0.00 H new ATOM 298 N MET A 23 -3.706 -6.123 0.677 1.00 0.00 N ATOM 299 CA MET A 23 -3.441 -5.693 2.037 1.00 0.00 C ATOM 300 C MET A 23 -3.817 -4.228 2.229 1.00 0.00 C ATOM 301 O MET A 23 -3.385 -3.360 1.469 1.00 0.00 O ATOM 302 CB MET A 23 -1.968 -5.906 2.388 1.00 0.00 C ATOM 303 CG MET A 23 -1.744 -6.342 3.826 1.00 0.00 C ATOM 304 SD MET A 23 -1.424 -8.110 3.977 1.00 0.00 S ATOM 305 CE MET A 23 -0.667 -8.179 5.597 1.00 0.00 C ATOM 0 H MET A 23 -3.328 -5.505 -0.041 1.00 0.00 H new ATOM 0 HA MET A 23 -4.055 -6.297 2.706 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.549 -6.658 1.719 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.422 -4.980 2.208 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.903 -5.788 4.242 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.621 -6.084 4.420 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.411 -9.211 5.835 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.237 -7.570 5.602 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.366 -7.797 6.342 1.00 0.00 H new ATOM 315 N ASP A 24 -4.624 -3.958 3.248 1.00 0.00 N ATOM 316 CA ASP A 24 -5.060 -2.598 3.539 1.00 0.00 C ATOM 317 C ASP A 24 -3.869 -1.694 3.835 1.00 0.00 C ATOM 318 O ASP A 24 -2.831 -2.151 4.315 1.00 0.00 O ATOM 319 CB ASP A 24 -6.027 -2.591 4.725 1.00 0.00 C ATOM 320 CG ASP A 24 -5.406 -3.172 5.980 1.00 0.00 C ATOM 321 OD1 ASP A 24 -5.383 -4.415 6.111 1.00 0.00 O ATOM 322 OD2 ASP A 24 -4.942 -2.385 6.833 1.00 0.00 O ATOM 0 H ASP A 24 -4.990 -4.664 3.887 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.574 -2.214 2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.349 -1.568 4.922 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.919 -3.162 4.466 1.00 0.00 H new ATOM 327 N CYS A 25 -4.026 -0.407 3.545 1.00 0.00 N ATOM 328 CA CYS A 25 -2.966 0.567 3.778 1.00 0.00 C ATOM 329 C CYS A 25 -2.572 0.602 5.251 1.00 0.00 C ATOM 330 O CYS A 25 -1.424 0.895 5.589 1.00 0.00 O ATOM 331 CB CYS A 25 -3.418 1.959 3.325 1.00 0.00 C ATOM 332 SG CYS A 25 -2.810 2.437 1.676 1.00 0.00 S ATOM 0 H CYS A 25 -4.879 -0.013 3.147 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.095 0.266 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.507 1.993 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.078 2.695 4.054 1.00 0.00 H new ATOM 337 N ALA A 26 -3.529 0.306 6.124 1.00 0.00 N ATOM 338 CA ALA A 26 -3.282 0.306 7.560 1.00 0.00 C ATOM 339 C ALA A 26 -2.518 -0.943 7.989 1.00 0.00 C ATOM 340 O ALA A 26 -3.047 -1.791 8.708 1.00 0.00 O ATOM 341 CB ALA A 26 -4.595 0.413 8.320 1.00 0.00 C ATOM 0 H ALA A 26 -4.484 0.063 5.861 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.665 1.173 7.797 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.396 0.412 9.392 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.100 1.339 8.046 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.231 -0.435 8.068 1.00 0.00 H new ATOM 347 N SER A 27 -1.269 -1.049 7.544 1.00 0.00 N ATOM 348 CA SER A 27 -0.433 -2.195 7.885 1.00 0.00 C ATOM 349 C SER A 27 0.978 -2.032 7.326 1.00 0.00 C ATOM 350 O SER A 27 1.614 -3.007 6.926 1.00 0.00 O ATOM 351 CB SER A 27 -1.058 -3.485 7.351 1.00 0.00 C ATOM 352 OG SER A 27 -1.938 -4.057 8.303 1.00 0.00 O ATOM 0 H SER A 27 -0.815 -0.357 6.948 1.00 0.00 H new ATOM 0 HA SER A 27 -0.367 -2.251 8.972 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.601 -3.275 6.429 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.272 -4.198 7.103 1.00 0.00 H new ATOM 0 HG SER A 27 -2.442 -3.346 8.751 1.00 0.00 H new ATOM 358 N CYS A 28 1.462 -0.793 7.299 1.00 0.00 N ATOM 359 CA CYS A 28 2.792 -0.503 6.790 1.00 0.00 C ATOM 360 C CYS A 28 3.233 0.902 7.183 1.00 0.00 C ATOM 361 O CYS A 28 3.864 1.609 6.398 1.00 0.00 O ATOM 362 CB CYS A 28 2.810 -0.652 5.271 1.00 0.00 C ATOM 363 SG CYS A 28 4.335 -1.399 4.611 1.00 0.00 S ATOM 0 H CYS A 28 0.949 0.026 7.625 1.00 0.00 H new ATOM 0 HA CYS A 28 3.491 -1.214 7.231 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.959 -1.262 4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.675 0.331 4.819 1.00 0.00 H new ATOM 368 N ARG A 29 2.896 1.299 8.403 1.00 0.00 N ATOM 369 CA ARG A 29 3.257 2.619 8.904 1.00 0.00 C ATOM 370 C ARG A 29 4.384 2.519 9.926 1.00 0.00 C ATOM 371 O ARG A 29 4.365 3.195 10.956 1.00 0.00 O ATOM 372 CB ARG A 29 2.040 3.301 9.533 1.00 0.00 C ATOM 373 CG ARG A 29 0.768 3.153 8.713 1.00 0.00 C ATOM 374 CD ARG A 29 -0.445 3.677 9.467 1.00 0.00 C ATOM 375 NE ARG A 29 -0.855 4.998 8.995 1.00 0.00 N ATOM 376 CZ ARG A 29 -1.632 5.825 9.690 1.00 0.00 C ATOM 377 NH1 ARG A 29 -2.085 5.474 10.886 1.00 0.00 N ATOM 378 NH2 ARG A 29 -1.955 7.008 9.187 1.00 0.00 N ATOM 0 H ARG A 29 2.373 0.725 9.065 1.00 0.00 H new ATOM 0 HA ARG A 29 3.604 3.219 8.062 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.873 2.884 10.526 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.256 4.361 9.665 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.875 3.694 7.773 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.616 2.103 8.461 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.273 2.978 9.352 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.216 3.727 10.532 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.526 5.304 8.079 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.838 4.565 11.278 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.680 6.113 11.414 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.608 7.283 8.268 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.551 7.643 9.719 1.00 0.00 H new ATOM 392 N ALA A 30 5.364 1.669 9.638 1.00 0.00 N ATOM 393 CA ALA A 30 6.496 1.482 10.536 1.00 0.00 C ATOM 394 C ALA A 30 7.636 0.732 9.853 1.00 0.00 C ATOM 395 O ALA A 30 8.806 1.059 10.050 1.00 0.00 O ATOM 396 CB ALA A 30 6.054 0.742 11.790 1.00 0.00 C ATOM 0 H ALA A 30 5.397 1.100 8.792 1.00 0.00 H new ATOM 0 HA ALA A 30 6.868 2.468 10.814 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.908 0.608 12.454 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.284 1.320 12.301 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.652 -0.233 11.514 1.00 0.00 H new ATOM 402 N ARG A 31 7.295 -0.277 9.057 1.00 0.00 N ATOM 403 CA ARG A 31 8.305 -1.067 8.361 1.00 0.00 C ATOM 404 C ARG A 31 7.881 -1.380 6.927 1.00 0.00 C ATOM 405 O ARG A 31 7.141 -2.334 6.685 1.00 0.00 O ATOM 406 CB ARG A 31 8.570 -2.370 9.118 1.00 0.00 C ATOM 407 CG ARG A 31 9.077 -2.157 10.535 1.00 0.00 C ATOM 408 CD ARG A 31 7.937 -2.146 11.539 1.00 0.00 C ATOM 409 NE ARG A 31 7.732 -3.457 12.150 1.00 0.00 N ATOM 410 CZ ARG A 31 6.612 -3.819 12.769 1.00 0.00 C ATOM 411 NH1 ARG A 31 5.593 -2.973 12.864 1.00 0.00 N ATOM 412 NH2 ARG A 31 6.508 -5.032 13.297 1.00 0.00 N ATOM 0 H ARG A 31 6.333 -0.566 8.879 1.00 0.00 H new ATOM 0 HA ARG A 31 9.220 -0.476 8.323 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.650 -2.953 9.154 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.300 -2.960 8.564 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.782 -2.947 10.793 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.621 -1.214 10.590 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.147 -1.412 12.317 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.020 -1.830 11.042 1.00 0.00 H new ATOM 0 HE ARG A 31 8.493 -4.135 12.099 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.666 -2.039 12.461 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.737 -3.257 13.340 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.287 -5.687 13.228 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.649 -5.310 13.772 1.00 0.00 H new ATOM 426 N PRO A 32 8.353 -0.582 5.950 1.00 0.00 N ATOM 427 CA PRO A 32 8.023 -0.785 4.538 1.00 0.00 C ATOM 428 C PRO A 32 8.830 -1.920 3.916 1.00 0.00 C ATOM 429 O PRO A 32 9.999 -1.746 3.572 1.00 0.00 O ATOM 430 CB PRO A 32 8.403 0.550 3.902 1.00 0.00 C ATOM 431 CG PRO A 32 9.524 1.055 4.743 1.00 0.00 C ATOM 432 CD PRO A 32 9.246 0.577 6.146 1.00 0.00 C ATOM 0 HA PRO A 32 6.980 -1.065 4.392 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.711 0.422 2.864 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.562 1.244 3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.481 0.675 4.385 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.579 2.143 4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.163 0.293 6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.770 1.352 6.746 1.00 0.00 H new ATOM 440 N HIS A 33 8.201 -3.083 3.778 1.00 0.00 N ATOM 441 CA HIS A 33 8.865 -4.244 3.199 1.00 0.00 C ATOM 442 C HIS A 33 7.845 -5.237 2.651 1.00 0.00 C ATOM 443 O HIS A 33 7.769 -6.381 3.101 1.00 0.00 O ATOM 444 CB HIS A 33 9.751 -4.925 4.245 1.00 0.00 C ATOM 445 CG HIS A 33 8.990 -5.462 5.418 1.00 0.00 C ATOM 446 ND1 HIS A 33 9.588 -6.153 6.451 1.00 0.00 N ATOM 447 CD2 HIS A 33 7.671 -5.408 5.719 1.00 0.00 C ATOM 448 CE1 HIS A 33 8.671 -6.500 7.336 1.00 0.00 C ATOM 449 NE2 HIS A 33 7.499 -6.059 6.916 1.00 0.00 N ATOM 0 H HIS A 33 7.234 -3.246 4.059 1.00 0.00 H new ATOM 0 HA HIS A 33 9.489 -3.902 2.374 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.296 -5.742 3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.494 -4.211 4.601 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.898 -4.940 5.128 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.849 -7.051 8.248 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.611 -6.182 7.402 1.00 0.00 H new ATOM 458 N SER A 34 7.062 -4.792 1.674 1.00 0.00 N ATOM 459 CA SER A 34 6.048 -5.637 1.063 1.00 0.00 C ATOM 460 C SER A 34 5.497 -4.998 -0.207 1.00 0.00 C ATOM 461 O SER A 34 5.349 -3.778 -0.288 1.00 0.00 O ATOM 462 CB SER A 34 4.911 -5.903 2.050 1.00 0.00 C ATOM 463 OG SER A 34 4.794 -4.850 2.990 1.00 0.00 O ATOM 0 H SER A 34 7.112 -3.849 1.289 1.00 0.00 H new ATOM 0 HA SER A 34 6.516 -6.585 0.796 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.973 -6.015 1.507 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.091 -6.842 2.572 1.00 0.00 H new ATOM 0 HG SER A 34 3.847 -4.640 3.130 1.00 0.00 H new ATOM 469 N ASP A 35 5.194 -5.832 -1.197 1.00 0.00 N ATOM 470 CA ASP A 35 4.657 -5.356 -2.468 1.00 0.00 C ATOM 471 C ASP A 35 3.440 -4.461 -2.250 1.00 0.00 C ATOM 472 O ASP A 35 3.323 -3.397 -2.855 1.00 0.00 O ATOM 473 CB ASP A 35 4.281 -6.541 -3.361 1.00 0.00 C ATOM 474 CG ASP A 35 5.327 -6.821 -4.422 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.520 -5.959 -5.306 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.952 -7.901 -4.369 1.00 0.00 O ATOM 0 H ASP A 35 5.312 -6.844 -1.143 1.00 0.00 H new ATOM 0 HA ASP A 35 5.431 -4.767 -2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.147 -7.429 -2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.324 -6.340 -3.842 1.00 0.00 H new ATOM 481 N PHE A 36 2.537 -4.901 -1.379 1.00 0.00 N ATOM 482 CA PHE A 36 1.332 -4.137 -1.082 1.00 0.00 C ATOM 483 C PHE A 36 1.678 -2.773 -0.492 1.00 0.00 C ATOM 484 O PHE A 36 0.861 -1.852 -0.513 1.00 0.00 O ATOM 485 CB PHE A 36 0.429 -4.918 -0.122 1.00 0.00 C ATOM 486 CG PHE A 36 1.017 -5.113 1.248 1.00 0.00 C ATOM 487 CD1 PHE A 36 1.109 -4.051 2.135 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.474 -6.358 1.649 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.646 -4.228 3.395 1.00 0.00 C ATOM 490 CE2 PHE A 36 2.012 -6.540 2.909 1.00 0.00 C ATOM 491 CZ PHE A 36 2.099 -5.474 3.782 1.00 0.00 C ATOM 0 H PHE A 36 2.617 -5.780 -0.868 1.00 0.00 H new ATOM 0 HA PHE A 36 0.796 -3.975 -2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.522 -4.394 -0.027 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.213 -5.894 -0.556 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.757 -3.074 1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.409 -7.195 0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.712 -3.393 4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.364 -7.515 3.210 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.521 -5.614 4.766 1.00 0.00 H new ATOM 501 N CYS A 37 2.894 -2.645 0.030 1.00 0.00 N ATOM 502 CA CYS A 37 3.347 -1.390 0.617 1.00 0.00 C ATOM 503 C CYS A 37 3.788 -0.416 -0.468 1.00 0.00 C ATOM 504 O CYS A 37 3.542 0.787 -0.375 1.00 0.00 O ATOM 505 CB CYS A 37 4.497 -1.644 1.592 1.00 0.00 C ATOM 506 SG CYS A 37 4.667 -0.376 2.889 1.00 0.00 S ATOM 0 H CYS A 37 3.583 -3.396 0.058 1.00 0.00 H new ATOM 0 HA CYS A 37 2.513 -0.948 1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.350 -2.615 2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.429 -1.701 1.030 1.00 0.00 H new ATOM 511 N LEU A 38 4.439 -0.943 -1.500 1.00 0.00 N ATOM 512 CA LEU A 38 4.913 -0.121 -2.607 1.00 0.00 C ATOM 513 C LEU A 38 3.754 0.627 -3.259 1.00 0.00 C ATOM 514 O LEU A 38 3.927 1.725 -3.787 1.00 0.00 O ATOM 515 CB LEU A 38 5.625 -0.989 -3.648 1.00 0.00 C ATOM 516 CG LEU A 38 6.845 -0.342 -4.305 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.704 -1.394 -4.988 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.410 0.724 -5.300 1.00 0.00 C ATOM 0 H LEU A 38 4.650 -1.937 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 38 5.619 0.609 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.938 -1.918 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.910 -1.255 -4.427 1.00 0.00 H new ATOM 0 HG LEU A 38 7.443 0.136 -3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.567 -0.915 -5.450 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.044 -2.121 -4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.118 -1.901 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.290 1.175 -5.759 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.791 0.269 -6.073 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.837 1.493 -4.782 1.00 0.00 H new ATOM 530 N GLY A 39 2.570 0.023 -3.215 1.00 0.00 N ATOM 531 CA GLY A 39 1.398 0.645 -3.801 1.00 0.00 C ATOM 532 C GLY A 39 0.799 1.709 -2.902 1.00 0.00 C ATOM 533 O GLY A 39 0.394 2.772 -3.373 1.00 0.00 O ATOM 0 H GLY A 39 2.402 -0.886 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.667 1.091 -4.758 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.648 -0.119 -4.005 1.00 0.00 H new ATOM 537 N CYS A 40 0.743 1.423 -1.605 1.00 0.00 N ATOM 538 CA CYS A 40 0.189 2.366 -0.641 1.00 0.00 C ATOM 539 C CYS A 40 1.115 3.565 -0.460 1.00 0.00 C ATOM 540 O CYS A 40 0.663 4.707 -0.391 1.00 0.00 O ATOM 541 CB CYS A 40 -0.039 1.675 0.705 1.00 0.00 C ATOM 542 SG CYS A 40 -0.823 2.737 1.961 1.00 0.00 S ATOM 0 H CYS A 40 1.074 0.548 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.767 2.722 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.662 0.794 0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.919 1.324 1.088 1.00 0.00 H new ATOM 547 N ALA A 41 2.414 3.295 -0.382 1.00 0.00 N ATOM 548 CA ALA A 41 3.405 4.350 -0.207 1.00 0.00 C ATOM 549 C ALA A 41 3.413 5.300 -1.400 1.00 0.00 C ATOM 550 O ALA A 41 3.626 4.883 -2.538 1.00 0.00 O ATOM 551 CB ALA A 41 4.787 3.747 -0.003 1.00 0.00 C ATOM 0 H ALA A 41 2.805 2.354 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 41 3.135 4.924 0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.517 4.546 0.126 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.780 3.114 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.055 3.148 -0.874 1.00 0.00 H new ATOM 557 N ALA A 42 3.181 6.581 -1.130 1.00 0.00 N ATOM 558 CA ALA A 42 3.163 7.591 -2.182 1.00 0.00 C ATOM 559 C ALA A 42 4.018 8.794 -1.798 1.00 0.00 C ATOM 560 O ALA A 42 4.810 9.287 -2.601 1.00 0.00 O ATOM 561 CB ALA A 42 1.735 8.025 -2.471 1.00 0.00 C ATOM 0 H ALA A 42 3.003 6.943 -0.193 1.00 0.00 H new ATOM 0 HA ALA A 42 3.586 7.151 -3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.736 8.779 -3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.151 7.163 -2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.292 8.444 -1.568 1.00 0.00 H new ATOM 567 N ALA A 43 3.850 9.263 -0.566 1.00 0.00 N ATOM 568 CA ALA A 43 4.605 10.409 -0.074 1.00 0.00 C ATOM 569 C ALA A 43 5.380 10.053 1.193 1.00 0.00 C ATOM 570 O ALA A 43 4.816 10.030 2.287 1.00 0.00 O ATOM 571 CB ALA A 43 3.670 11.579 0.190 1.00 0.00 C ATOM 0 H ALA A 43 3.197 8.867 0.110 1.00 0.00 H new ATOM 0 HA ALA A 43 5.325 10.697 -0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.245 12.429 0.557 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.164 11.856 -0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.930 11.292 0.937 1.00 0.00 H new ATOM 577 N PRO A 44 6.689 9.767 1.067 1.00 0.00 N ATOM 578 CA PRO A 44 7.530 9.412 2.216 1.00 0.00 C ATOM 579 C PRO A 44 7.717 10.580 3.180 1.00 0.00 C ATOM 580 O PRO A 44 7.708 11.741 2.772 1.00 0.00 O ATOM 581 CB PRO A 44 8.868 9.024 1.578 1.00 0.00 C ATOM 582 CG PRO A 44 8.881 9.723 0.262 1.00 0.00 C ATOM 583 CD PRO A 44 7.451 9.768 -0.195 1.00 0.00 C ATOM 0 HA PRO A 44 7.085 8.617 2.814 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.707 9.336 2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.948 7.944 1.453 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.292 10.728 0.358 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.504 9.191 -0.457 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.246 10.660 -0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.200 8.908 -0.816 1.00 0.00 H new ATOM 591 N PRO A 45 7.888 10.287 4.483 1.00 0.00 N ATOM 592 CA PRO A 45 8.076 11.321 5.505 1.00 0.00 C ATOM 593 C PRO A 45 9.454 11.969 5.431 1.00 0.00 C ATOM 594 O PRO A 45 10.361 11.450 4.779 1.00 0.00 O ATOM 595 CB PRO A 45 7.918 10.551 6.817 1.00 0.00 C ATOM 596 CG PRO A 45 8.328 9.158 6.486 1.00 0.00 C ATOM 597 CD PRO A 45 7.912 8.929 5.058 1.00 0.00 C ATOM 0 HA PRO A 45 7.370 12.143 5.387 1.00 0.00 H new ATOM 0 HB2 PRO A 45 8.545 10.973 7.602 1.00 0.00 H new ATOM 0 HB3 PRO A 45 6.890 10.587 7.176 1.00 0.00 H new ATOM 0 HG2 PRO A 45 9.404 9.030 6.604 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.847 8.441 7.152 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.617 8.284 4.533 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.935 8.450 4.997 1.00 0.00 H new ATOM 605 N ALA A 46 9.605 13.106 6.102 1.00 0.00 N ATOM 606 CA ALA A 46 10.873 13.826 6.112 1.00 0.00 C ATOM 607 C ALA A 46 11.424 13.947 7.531 1.00 0.00 C ATOM 608 O ALA A 46 10.669 13.913 8.503 1.00 0.00 O ATOM 609 CB ALA A 46 10.703 15.203 5.490 1.00 0.00 C ATOM 0 H ALA A 46 8.865 13.549 6.646 1.00 0.00 H new ATOM 0 HA ALA A 46 11.590 13.259 5.519 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.658 15.729 5.504 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.362 15.097 4.460 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.967 15.771 6.059 1.00 0.00 H new ATOM 615 N PRO A 47 12.752 14.091 7.669 1.00 0.00 N ATOM 616 CA PRO A 47 13.401 14.216 8.979 1.00 0.00 C ATOM 617 C PRO A 47 13.101 15.554 9.649 1.00 0.00 C ATOM 618 O PRO A 47 12.406 16.400 9.086 1.00 0.00 O ATOM 619 CB PRO A 47 14.892 14.107 8.649 1.00 0.00 C ATOM 620 CG PRO A 47 15.002 14.566 7.237 1.00 0.00 C ATOM 621 CD PRO A 47 13.726 14.141 6.562 1.00 0.00 C ATOM 0 HA PRO A 47 13.049 13.460 9.681 1.00 0.00 H new ATOM 0 HB2 PRO A 47 15.491 14.728 9.315 1.00 0.00 H new ATOM 0 HB3 PRO A 47 15.248 13.083 8.761 1.00 0.00 H new ATOM 0 HG2 PRO A 47 15.128 15.648 7.187 1.00 0.00 H new ATOM 0 HG3 PRO A 47 15.869 14.121 6.748 1.00 0.00 H new ATOM 0 HD2 PRO A 47 13.423 14.851 5.792 1.00 0.00 H new ATOM 0 HD3 PRO A 47 13.832 13.171 6.077 1.00 0.00 H new ATOM 629 N PHE A 48 13.629 15.737 10.855 1.00 0.00 N ATOM 630 CA PHE A 48 13.418 16.971 11.602 1.00 0.00 C ATOM 631 C PHE A 48 14.192 18.126 10.974 1.00 0.00 C ATOM 632 O PHE A 48 14.706 18.009 9.861 1.00 0.00 O ATOM 633 CB PHE A 48 13.842 16.787 13.060 1.00 0.00 C ATOM 634 CG PHE A 48 12.941 17.485 14.040 1.00 0.00 C ATOM 635 CD1 PHE A 48 11.585 17.204 14.076 1.00 0.00 C ATOM 636 CD2 PHE A 48 13.452 18.424 14.921 1.00 0.00 C ATOM 637 CE1 PHE A 48 10.754 17.846 14.975 1.00 0.00 C ATOM 638 CE2 PHE A 48 12.626 19.069 15.822 1.00 0.00 C ATOM 639 CZ PHE A 48 11.275 18.780 15.849 1.00 0.00 C ATOM 0 H PHE A 48 14.206 15.046 11.335 1.00 0.00 H new ATOM 0 HA PHE A 48 12.355 17.211 11.569 1.00 0.00 H new ATOM 0 HB2 PHE A 48 13.863 15.722 13.292 1.00 0.00 H new ATOM 0 HB3 PHE A 48 14.859 17.160 13.184 1.00 0.00 H new ATOM 0 HD1 PHE A 48 11.172 16.475 13.394 1.00 0.00 H new ATOM 0 HD2 PHE A 48 14.507 18.654 14.904 1.00 0.00 H new ATOM 0 HE1 PHE A 48 9.699 17.618 14.994 1.00 0.00 H new ATOM 0 HE2 PHE A 48 13.036 19.799 16.505 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.628 19.283 16.552 1.00 0.00 H new ATOM 649 N ARG A 49 14.271 19.242 11.693 1.00 0.00 N ATOM 650 CA ARG A 49 14.982 20.417 11.202 1.00 0.00 C ATOM 651 C ARG A 49 14.351 20.932 9.913 1.00 0.00 C ATOM 652 O ARG A 49 13.280 20.478 9.510 1.00 0.00 O ATOM 653 CB ARG A 49 16.459 20.086 10.971 1.00 0.00 C ATOM 654 CG ARG A 49 17.412 21.115 11.555 1.00 0.00 C ATOM 655 CD ARG A 49 18.853 20.821 11.169 1.00 0.00 C ATOM 656 NE ARG A 49 19.805 21.557 11.996 1.00 0.00 N ATOM 657 CZ ARG A 49 21.090 21.230 12.118 1.00 0.00 C ATOM 658 NH1 ARG A 49 21.579 20.182 11.466 1.00 0.00 N ATOM 659 NH2 ARG A 49 21.889 21.952 12.891 1.00 0.00 N ATOM 0 H ARG A 49 13.852 19.357 12.616 1.00 0.00 H new ATOM 0 HA ARG A 49 14.910 21.200 11.957 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.677 19.112 11.409 1.00 0.00 H new ATOM 0 HB3 ARG A 49 16.641 20.002 9.900 1.00 0.00 H new ATOM 0 HG2 ARG A 49 17.136 22.109 11.204 1.00 0.00 H new ATOM 0 HG3 ARG A 49 17.319 21.123 12.641 1.00 0.00 H new ATOM 0 HD2 ARG A 49 19.042 19.752 11.264 1.00 0.00 H new ATOM 0 HD3 ARG A 49 19.007 21.080 10.122 1.00 0.00 H new ATOM 0 HE ARG A 49 19.466 22.370 12.511 1.00 0.00 H new ATOM 0 HH11 ARG A 49 20.970 19.623 10.868 1.00 0.00 H new ATOM 0 HH12 ARG A 49 22.564 19.935 11.563 1.00 0.00 H new ATOM 0 HH21 ARG A 49 21.520 22.759 13.393 1.00 0.00 H new ATOM 0 HH22 ARG A 49 22.873 21.700 12.983 1.00 0.00 H new ATOM 673 N LEU A 50 15.022 21.881 9.268 1.00 0.00 N ATOM 674 CA LEU A 50 14.524 22.454 8.022 1.00 0.00 C ATOM 675 C LEU A 50 14.343 21.372 6.962 1.00 0.00 C ATOM 676 O LEU A 50 14.938 20.298 7.052 1.00 0.00 O ATOM 677 CB LEU A 50 15.485 23.532 7.513 1.00 0.00 C ATOM 678 CG LEU A 50 14.814 24.803 6.989 1.00 0.00 C ATOM 679 CD1 LEU A 50 14.585 25.792 8.121 1.00 0.00 C ATOM 680 CD2 LEU A 50 15.656 25.434 5.889 1.00 0.00 C ATOM 0 H LEU A 50 15.910 22.269 9.586 1.00 0.00 H new ATOM 0 HA LEU A 50 13.553 22.908 8.220 1.00 0.00 H new ATOM 0 HB2 LEU A 50 16.163 23.804 8.322 1.00 0.00 H new ATOM 0 HB3 LEU A 50 16.095 23.106 6.716 1.00 0.00 H new ATOM 0 HG LEU A 50 13.845 24.533 6.569 1.00 0.00 H new ATOM 0 HD11 LEU A 50 14.107 26.690 7.729 1.00 0.00 H new ATOM 0 HD12 LEU A 50 13.942 25.339 8.876 1.00 0.00 H new ATOM 0 HD13 LEU A 50 15.542 26.058 8.571 1.00 0.00 H new ATOM 0 HD21 LEU A 50 15.164 26.337 5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 50 16.639 25.690 6.285 1.00 0.00 H new ATOM 0 HD23 LEU A 50 15.768 24.728 5.066 1.00 0.00 H new ATOM 692 N LEU A 51 13.521 21.661 5.959 1.00 0.00 N ATOM 693 CA LEU A 51 13.269 20.706 4.884 1.00 0.00 C ATOM 694 C LEU A 51 13.962 21.138 3.596 1.00 0.00 C ATOM 695 O LEU A 51 14.492 22.245 3.505 1.00 0.00 O ATOM 696 CB LEU A 51 11.763 20.534 4.641 1.00 0.00 C ATOM 697 CG LEU A 51 10.907 21.797 4.799 1.00 0.00 C ATOM 698 CD1 LEU A 51 10.735 22.154 6.269 1.00 0.00 C ATOM 699 CD2 LEU A 51 11.510 22.962 4.023 1.00 0.00 C ATOM 0 H LEU A 51 13.020 22.544 5.867 1.00 0.00 H new ATOM 0 HA LEU A 51 13.681 19.746 5.194 1.00 0.00 H new ATOM 0 HB2 LEU A 51 11.620 20.146 3.632 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.388 19.777 5.330 1.00 0.00 H new ATOM 0 HG LEU A 51 9.920 21.591 4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.125 23.053 6.356 1.00 0.00 H new ATOM 0 HD12 LEU A 51 10.245 21.331 6.788 1.00 0.00 H new ATOM 0 HD13 LEU A 51 11.712 22.334 6.716 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.885 23.846 4.150 1.00 0.00 H new ATOM 0 HD22 LEU A 51 12.512 23.169 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.564 22.705 2.965 1.00 0.00 H new ATOM 711 N TRP A 52 13.959 20.255 2.603 1.00 0.00 N ATOM 712 CA TRP A 52 14.591 20.543 1.322 1.00 0.00 C ATOM 713 C TRP A 52 13.748 20.011 0.164 1.00 0.00 C ATOM 714 O TRP A 52 14.185 19.136 -0.586 1.00 0.00 O ATOM 715 CB TRP A 52 15.997 19.936 1.281 1.00 0.00 C ATOM 716 CG TRP A 52 17.034 20.877 0.748 1.00 0.00 C ATOM 717 CD1 TRP A 52 18.071 21.432 1.441 1.00 0.00 C ATOM 718 CD2 TRP A 52 17.133 21.373 -0.591 1.00 0.00 C ATOM 719 NE1 TRP A 52 18.810 22.243 0.615 1.00 0.00 N ATOM 720 CE2 TRP A 52 18.253 22.225 -0.638 1.00 0.00 C ATOM 721 CE3 TRP A 52 16.384 21.181 -1.755 1.00 0.00 C ATOM 722 CZ2 TRP A 52 18.642 22.880 -1.803 1.00 0.00 C ATOM 723 CZ3 TRP A 52 16.770 21.833 -2.911 1.00 0.00 C ATOM 724 CH2 TRP A 52 17.891 22.674 -2.928 1.00 0.00 C ATOM 0 H TRP A 52 13.525 19.334 2.661 1.00 0.00 H new ATOM 0 HA TRP A 52 14.669 21.625 1.214 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.281 19.626 2.287 1.00 0.00 H new ATOM 0 HB3 TRP A 52 15.980 19.038 0.663 1.00 0.00 H new ATOM 0 HD1 TRP A 52 18.280 21.259 2.486 1.00 0.00 H new ATOM 0 HE1 TRP A 52 19.638 22.772 0.889 1.00 0.00 H new ATOM 0 HE3 TRP A 52 15.519 20.535 -1.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 19.506 23.528 -1.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 16.198 21.692 -3.816 1.00 0.00 H new ATOM 0 HH2 TRP A 52 18.167 23.169 -3.847 1.00 0.00 H new ATOM 735 N PRO A 53 12.522 20.534 0.001 1.00 0.00 N ATOM 736 CA PRO A 53 11.617 20.109 -1.071 1.00 0.00 C ATOM 737 C PRO A 53 12.114 20.531 -2.449 1.00 0.00 C ATOM 738 O PRO A 53 12.385 19.637 -3.279 1.00 0.00 O ATOM 739 CB PRO A 53 10.303 20.821 -0.736 1.00 0.00 C ATOM 740 CG PRO A 53 10.709 22.007 0.069 1.00 0.00 C ATOM 741 CD PRO A 53 11.921 21.582 0.849 1.00 0.00 C ATOM 742 OXT PRO A 53 12.229 21.751 -2.689 1.00 0.00 O ATOM 0 HA PRO A 53 11.527 19.024 -1.119 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.773 21.119 -1.640 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.633 20.171 -0.173 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.937 22.856 -0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.906 22.320 0.736 1.00 0.00 H new ATOM 0 HD2 PRO A 53 12.608 22.413 1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 53 11.652 21.198 1.833 1.00 0.00 H new TER 750 PRO A 53