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 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot 160:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 140:sc= 0.0223 (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= -0.516 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 14 SER OG : rot 10:sc= 0.364 USER MOD Single : A 16 SER OG : rot 94:sc= 0.0343 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HE2:sc= -0.449 K(o=-0.45,f=-1.4) USER MOD Single : A 34 SER OG : rot -164:sc= 0.921 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -26.339 1.882 -0.132 1.00 0.00 N ATOM 2 CA GLU A 1 -25.475 0.937 -0.887 1.00 0.00 C ATOM 3 C GLU A 1 -26.237 -0.334 -1.254 1.00 0.00 C ATOM 4 O GLU A 1 -27.404 -0.495 -0.897 1.00 0.00 O ATOM 5 CB GLU A 1 -24.258 0.595 -0.024 1.00 0.00 C ATOM 6 CG GLU A 1 -22.963 1.209 -0.529 1.00 0.00 C ATOM 7 CD GLU A 1 -22.152 0.246 -1.374 1.00 0.00 C ATOM 8 OE1 GLU A 1 -21.662 -0.761 -0.820 1.00 0.00 O ATOM 9 OE2 GLU A 1 -22.006 0.498 -2.588 1.00 0.00 O ATOM 0 H1 GLU A 1 -25.787 2.322 0.632 1.00 0.00 H new ATOM 0 H2 GLU A 1 -26.691 2.620 -0.775 1.00 0.00 H new ATOM 0 H3 GLU A 1 -27.144 1.366 0.276 1.00 0.00 H new ATOM 0 HA GLU A 1 -25.156 1.407 -1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -24.439 0.936 0.996 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -24.145 -0.488 0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -23.192 2.098 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.364 1.534 0.321 1.00 0.00 H new ATOM 18 N GLN A 2 -25.569 -1.232 -1.972 1.00 0.00 N ATOM 19 CA GLN A 2 -26.183 -2.488 -2.388 1.00 0.00 C ATOM 20 C GLN A 2 -25.957 -3.576 -1.343 1.00 0.00 C ATOM 21 O GLN A 2 -25.215 -3.383 -0.381 1.00 0.00 O ATOM 22 CB GLN A 2 -25.616 -2.934 -3.737 1.00 0.00 C ATOM 23 CG GLN A 2 -26.238 -2.219 -4.926 1.00 0.00 C ATOM 24 CD GLN A 2 -26.158 -3.032 -6.203 1.00 0.00 C ATOM 25 OE1 GLN A 2 -25.080 -3.470 -6.607 1.00 0.00 O ATOM 26 NE2 GLN A 2 -27.300 -3.235 -6.849 1.00 0.00 N ATOM 0 H GLN A 2 -24.603 -1.113 -2.278 1.00 0.00 H new ATOM 0 HA GLN A 2 -27.256 -2.324 -2.489 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -24.540 -2.763 -3.743 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -25.769 -4.007 -3.849 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -27.282 -1.997 -4.706 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -25.734 -1.264 -5.075 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -28.170 -2.854 -6.478 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -27.307 -3.772 -7.716 1.00 0.00 H new ATOM 35 N ALA A 3 -26.603 -4.720 -1.541 1.00 0.00 N ATOM 36 CA ALA A 3 -26.474 -5.840 -0.617 1.00 0.00 C ATOM 37 C ALA A 3 -25.078 -6.456 -0.690 1.00 0.00 C ATOM 38 O ALA A 3 -24.345 -6.471 0.299 1.00 0.00 O ATOM 39 CB ALA A 3 -27.533 -6.892 -0.909 1.00 0.00 C ATOM 0 H ALA A 3 -27.221 -4.896 -2.333 1.00 0.00 H new ATOM 0 HA ALA A 3 -26.623 -5.462 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -27.424 -7.722 -0.211 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -28.524 -6.452 -0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -27.411 -7.257 -1.929 1.00 0.00 H new ATOM 45 N PRO A 4 -24.692 -6.975 -1.869 1.00 0.00 N ATOM 46 CA PRO A 4 -23.378 -7.595 -2.064 1.00 0.00 C ATOM 47 C PRO A 4 -22.247 -6.572 -2.046 1.00 0.00 C ATOM 48 O PRO A 4 -22.466 -5.393 -1.765 1.00 0.00 O ATOM 49 CB PRO A 4 -23.491 -8.244 -3.444 1.00 0.00 C ATOM 50 CG PRO A 4 -24.527 -7.445 -4.154 1.00 0.00 C ATOM 51 CD PRO A 4 -25.505 -7.001 -3.101 1.00 0.00 C ATOM 0 HA PRO A 4 -23.138 -8.299 -1.267 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -22.539 -8.217 -3.973 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -23.783 -9.291 -3.366 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -24.081 -6.588 -4.658 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -25.023 -8.042 -4.920 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -25.922 -6.020 -3.328 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -26.344 -7.692 -3.015 1.00 0.00 H new ATOM 59 N GLY A 5 -21.037 -7.031 -2.348 1.00 0.00 N ATOM 60 CA GLY A 5 -19.888 -6.144 -2.361 1.00 0.00 C ATOM 61 C GLY A 5 -18.657 -6.783 -1.751 1.00 0.00 C ATOM 62 O GLY A 5 -18.435 -6.692 -0.544 1.00 0.00 O ATOM 0 H GLY A 5 -20.831 -8.002 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -19.671 -5.851 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -20.130 -5.233 -1.814 1.00 0.00 H new ATOM 66 N THR A 6 -17.854 -7.432 -2.588 1.00 0.00 N ATOM 67 CA THR A 6 -16.638 -8.090 -2.124 1.00 0.00 C ATOM 68 C THR A 6 -15.439 -7.685 -2.975 1.00 0.00 C ATOM 69 O THR A 6 -15.583 -6.969 -3.966 1.00 0.00 O ATOM 70 CB THR A 6 -16.812 -9.610 -2.159 1.00 0.00 C ATOM 71 OG1 THR A 6 -15.584 -10.262 -1.892 1.00 0.00 O ATOM 72 CG2 THR A 6 -17.326 -10.123 -3.487 1.00 0.00 C ATOM 0 H THR A 6 -18.023 -7.516 -3.590 1.00 0.00 H new ATOM 0 HA THR A 6 -16.454 -7.774 -1.097 1.00 0.00 H new ATOM 0 HB THR A 6 -17.552 -9.834 -1.391 1.00 0.00 H new ATOM 0 HG1 THR A 6 -15.717 -11.233 -1.917 1.00 0.00 H new ATOM 0 HG21 THR A 6 -17.427 -11.207 -3.444 1.00 0.00 H new ATOM 0 HG22 THR A 6 -18.298 -9.677 -3.698 1.00 0.00 H new ATOM 0 HG23 THR A 6 -16.624 -9.855 -4.277 1.00 0.00 H new ATOM 80 N ALA A 7 -14.257 -8.149 -2.581 1.00 0.00 N ATOM 81 CA ALA A 7 -13.031 -7.838 -3.307 1.00 0.00 C ATOM 82 C ALA A 7 -12.748 -6.337 -3.292 1.00 0.00 C ATOM 83 O ALA A 7 -12.556 -5.722 -4.341 1.00 0.00 O ATOM 84 CB ALA A 7 -13.121 -8.350 -4.737 1.00 0.00 C ATOM 0 H ALA A 7 -14.123 -8.742 -1.762 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.203 -8.340 -2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.199 -8.111 -5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.265 -9.430 -4.728 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -13.963 -7.876 -5.241 1.00 0.00 H new ATOM 90 N PRO A 8 -12.716 -5.723 -2.096 1.00 0.00 N ATOM 91 CA PRO A 8 -12.453 -4.291 -1.949 1.00 0.00 C ATOM 92 C PRO A 8 -10.970 -3.957 -2.088 1.00 0.00 C ATOM 93 O PRO A 8 -10.366 -3.377 -1.185 1.00 0.00 O ATOM 94 CB PRO A 8 -12.939 -3.998 -0.532 1.00 0.00 C ATOM 95 CG PRO A 8 -12.720 -5.272 0.207 1.00 0.00 C ATOM 96 CD PRO A 8 -12.933 -6.381 -0.792 1.00 0.00 C ATOM 0 HA PRO A 8 -12.947 -3.698 -2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.380 -3.177 -0.082 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.990 -3.710 -0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.714 -5.312 0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.415 -5.362 1.042 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.232 -7.201 -0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.936 -6.800 -0.717 1.00 0.00 H new ATOM 104 N CYS A 9 -10.388 -4.330 -3.223 1.00 0.00 N ATOM 105 CA CYS A 9 -8.978 -4.075 -3.479 1.00 0.00 C ATOM 106 C CYS A 9 -8.734 -2.602 -3.791 1.00 0.00 C ATOM 107 O CYS A 9 -8.098 -1.890 -3.014 1.00 0.00 O ATOM 108 CB CYS A 9 -8.486 -4.942 -4.641 1.00 0.00 C ATOM 109 SG CYS A 9 -7.837 -6.567 -4.132 1.00 0.00 S ATOM 0 H CYS A 9 -10.873 -4.811 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 9 -8.421 -4.331 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -9.308 -5.094 -5.341 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.706 -4.403 -5.178 1.00 0.00 H new ATOM 114 N SER A 10 -9.242 -2.152 -4.933 1.00 0.00 N ATOM 115 CA SER A 10 -9.077 -0.764 -5.351 1.00 0.00 C ATOM 116 C SER A 10 -9.638 0.194 -4.304 1.00 0.00 C ATOM 117 O SER A 10 -10.549 -0.154 -3.554 1.00 0.00 O ATOM 118 CB SER A 10 -9.768 -0.527 -6.695 1.00 0.00 C ATOM 119 OG SER A 10 -8.863 -0.699 -7.772 1.00 0.00 O ATOM 0 H SER A 10 -9.772 -2.728 -5.587 1.00 0.00 H new ATOM 0 HA SER A 10 -8.010 -0.571 -5.459 1.00 0.00 H new ATOM 0 HB2 SER A 10 -10.604 -1.218 -6.804 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.182 0.481 -6.722 1.00 0.00 H new ATOM 0 HG SER A 10 -9.330 -0.544 -8.620 1.00 0.00 H new ATOM 125 N ARG A 11 -9.084 1.401 -4.260 1.00 0.00 N ATOM 126 CA ARG A 11 -9.527 2.413 -3.306 1.00 0.00 C ATOM 127 C ARG A 11 -9.332 1.934 -1.872 1.00 0.00 C ATOM 128 O ARG A 11 -10.122 1.142 -1.358 1.00 0.00 O ATOM 129 CB ARG A 11 -10.998 2.759 -3.543 1.00 0.00 C ATOM 130 CG ARG A 11 -11.231 3.608 -4.783 1.00 0.00 C ATOM 131 CD ARG A 11 -12.348 4.617 -4.564 1.00 0.00 C ATOM 132 NE ARG A 11 -13.179 4.779 -5.755 1.00 0.00 N ATOM 133 CZ ARG A 11 -12.818 5.493 -6.818 1.00 0.00 C ATOM 134 NH1 ARG A 11 -11.646 6.113 -6.844 1.00 0.00 N ATOM 135 NH2 ARG A 11 -13.634 5.587 -7.860 1.00 0.00 N ATOM 0 H ARG A 11 -8.327 1.703 -4.874 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.921 3.306 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.570 1.836 -3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.383 3.289 -2.672 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.312 4.132 -5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.481 2.963 -5.625 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.970 4.294 -3.729 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.918 5.580 -4.288 1.00 0.00 H new ATOM 0 HE ARG A 11 -14.089 4.318 -5.772 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.015 6.044 -6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.376 6.659 -7.662 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.537 5.112 -7.845 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.359 6.134 -8.676 1.00 0.00 H new ATOM 149 N GLY A 12 -8.277 2.422 -1.228 1.00 0.00 N ATOM 150 CA GLY A 12 -8.001 2.036 0.143 1.00 0.00 C ATOM 151 C GLY A 12 -6.848 1.057 0.254 1.00 0.00 C ATOM 152 O GLY A 12 -5.683 1.451 0.196 1.00 0.00 O ATOM 0 H GLY A 12 -7.608 3.078 -1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.774 2.927 0.728 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.895 1.589 0.577 1.00 0.00 H new ATOM 156 N SER A 13 -7.174 -0.221 0.418 1.00 0.00 N ATOM 157 CA SER A 13 -6.157 -1.261 0.543 1.00 0.00 C ATOM 158 C SER A 13 -5.238 -1.281 -0.676 1.00 0.00 C ATOM 159 O SER A 13 -5.262 -0.366 -1.499 1.00 0.00 O ATOM 160 CB SER A 13 -6.817 -2.629 0.723 1.00 0.00 C ATOM 161 OG SER A 13 -7.959 -2.538 1.557 1.00 0.00 O ATOM 0 H SER A 13 -8.134 -0.562 0.468 1.00 0.00 H new ATOM 0 HA SER A 13 -5.553 -1.037 1.422 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.104 -3.029 -0.250 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.101 -3.328 1.156 1.00 0.00 H new ATOM 0 HG SER A 13 -8.364 -3.425 1.655 1.00 0.00 H new ATOM 167 N SER A 14 -4.429 -2.331 -0.784 1.00 0.00 N ATOM 168 CA SER A 14 -3.505 -2.471 -1.899 1.00 0.00 C ATOM 169 C SER A 14 -3.185 -3.940 -2.165 1.00 0.00 C ATOM 170 O SER A 14 -3.077 -4.742 -1.238 1.00 0.00 O ATOM 171 CB SER A 14 -2.214 -1.696 -1.624 1.00 0.00 C ATOM 172 OG SER A 14 -2.432 -0.298 -1.702 1.00 0.00 O ATOM 0 H SER A 14 -4.397 -3.097 -0.111 1.00 0.00 H new ATOM 0 HA SER A 14 -3.985 -2.058 -2.786 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.835 -1.954 -0.635 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.450 -1.989 -2.344 1.00 0.00 H new ATOM 0 HG SER A 14 -3.394 -0.120 -1.761 1.00 0.00 H new ATOM 178 N TRP A 15 -3.034 -4.282 -3.441 1.00 0.00 N ATOM 179 CA TRP A 15 -2.726 -5.651 -3.841 1.00 0.00 C ATOM 180 C TRP A 15 -1.328 -6.052 -3.369 1.00 0.00 C ATOM 181 O TRP A 15 -0.516 -5.201 -3.008 1.00 0.00 O ATOM 182 CB TRP A 15 -2.847 -5.784 -5.366 1.00 0.00 C ATOM 183 CG TRP A 15 -2.106 -6.954 -5.947 1.00 0.00 C ATOM 184 CD1 TRP A 15 -0.878 -6.932 -6.543 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.548 -8.317 -5.990 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.529 -8.195 -6.954 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.538 -9.063 -6.626 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.698 -8.980 -5.552 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.645 -10.435 -6.834 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.803 -10.341 -5.760 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.782 -11.056 -6.395 1.00 0.00 C ATOM 0 H TRP A 15 -3.120 -3.627 -4.218 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.441 -6.326 -3.371 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.901 -5.870 -5.629 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.477 -4.869 -5.829 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.269 -6.049 -6.672 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.339 -8.446 -7.426 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.491 -8.437 -5.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.859 -10.989 -7.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.688 -10.862 -5.427 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.894 -12.120 -6.542 1.00 0.00 H new ATOM 202 N SER A 16 -1.058 -7.355 -3.378 1.00 0.00 N ATOM 203 CA SER A 16 0.233 -7.871 -2.957 1.00 0.00 C ATOM 204 C SER A 16 0.647 -9.061 -3.818 1.00 0.00 C ATOM 205 O SER A 16 -0.018 -10.096 -3.826 1.00 0.00 O ATOM 206 CB SER A 16 0.191 -8.281 -1.484 1.00 0.00 C ATOM 207 OG SER A 16 -0.759 -7.512 -0.765 1.00 0.00 O ATOM 0 H SER A 16 -1.721 -8.071 -3.674 1.00 0.00 H new ATOM 0 HA SER A 16 0.971 -7.078 -3.082 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.059 -9.339 -1.405 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.178 -8.153 -1.040 1.00 0.00 H new ATOM 0 HG SER A 16 -1.616 -7.986 -0.745 1.00 0.00 H new ATOM 213 N ALA A 17 1.749 -8.903 -4.543 1.00 0.00 N ATOM 214 CA ALA A 17 2.255 -9.961 -5.409 1.00 0.00 C ATOM 215 C ALA A 17 3.128 -10.939 -4.632 1.00 0.00 C ATOM 216 O ALA A 17 3.293 -12.092 -5.032 1.00 0.00 O ATOM 217 CB ALA A 17 3.033 -9.362 -6.571 1.00 0.00 C ATOM 0 H ALA A 17 2.310 -8.051 -4.548 1.00 0.00 H new ATOM 0 HA ALA A 17 1.402 -10.514 -5.803 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.406 -10.162 -7.210 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.378 -8.710 -7.150 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.873 -8.784 -6.187 1.00 0.00 H new ATOM 223 N ASP A 18 3.689 -10.474 -3.519 1.00 0.00 N ATOM 224 CA ASP A 18 4.548 -11.309 -2.687 1.00 0.00 C ATOM 225 C ASP A 18 3.849 -12.612 -2.307 1.00 0.00 C ATOM 226 O ASP A 18 4.500 -13.628 -2.064 1.00 0.00 O ATOM 227 CB ASP A 18 4.960 -10.551 -1.423 1.00 0.00 C ATOM 228 CG ASP A 18 6.263 -9.798 -1.599 1.00 0.00 C ATOM 229 OD1 ASP A 18 6.455 -9.185 -2.670 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.092 -9.821 -0.666 1.00 0.00 O ATOM 0 H ASP A 18 3.564 -9.523 -3.173 1.00 0.00 H new ATOM 0 HA ASP A 18 5.439 -11.555 -3.265 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.172 -9.849 -1.151 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.059 -11.255 -0.597 1.00 0.00 H new ATOM 235 N LEU A 19 2.520 -12.576 -2.256 1.00 0.00 N ATOM 236 CA LEU A 19 1.740 -13.758 -1.906 1.00 0.00 C ATOM 237 C LEU A 19 0.364 -13.733 -2.567 1.00 0.00 C ATOM 238 O LEU A 19 -0.569 -14.387 -2.101 1.00 0.00 O ATOM 239 CB LEU A 19 1.586 -13.861 -0.387 1.00 0.00 C ATOM 240 CG LEU A 19 1.307 -12.536 0.330 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.176 -12.400 0.647 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.137 -12.431 1.601 1.00 0.00 C ATOM 0 H LEU A 19 1.963 -11.744 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 19 2.278 -14.632 -2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.774 -14.554 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.496 -14.295 0.026 1.00 0.00 H new ATOM 0 HG LEU A 19 1.592 -11.720 -0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.354 -11.453 1.156 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.750 -12.428 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.487 -13.222 1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.925 -11.483 2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.885 -13.254 2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.196 -12.480 1.349 1.00 0.00 H new ATOM 254 N ASP A 20 0.245 -12.977 -3.657 1.00 0.00 N ATOM 255 CA ASP A 20 -1.015 -12.869 -4.391 1.00 0.00 C ATOM 256 C ASP A 20 -2.200 -12.684 -3.446 1.00 0.00 C ATOM 257 O ASP A 20 -2.930 -13.632 -3.157 1.00 0.00 O ATOM 258 CB ASP A 20 -1.231 -14.109 -5.260 1.00 0.00 C ATOM 259 CG ASP A 20 -0.036 -14.409 -6.145 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.199 -13.643 -7.102 1.00 0.00 O ATOM 261 OD2 ASP A 20 0.663 -15.408 -5.878 1.00 0.00 O ATOM 0 H ASP A 20 1.009 -12.428 -4.053 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.951 -11.988 -5.029 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.430 -14.968 -4.620 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.114 -13.964 -5.883 1.00 0.00 H new ATOM 266 N LYS A 21 -2.385 -11.457 -2.973 1.00 0.00 N ATOM 267 CA LYS A 21 -3.480 -11.145 -2.063 1.00 0.00 C ATOM 268 C LYS A 21 -3.512 -9.652 -1.752 1.00 0.00 C ATOM 269 O LYS A 21 -2.478 -8.986 -1.756 1.00 0.00 O ATOM 270 CB LYS A 21 -3.343 -11.950 -0.768 1.00 0.00 C ATOM 271 CG LYS A 21 -4.463 -12.957 -0.557 1.00 0.00 C ATOM 272 CD LYS A 21 -3.920 -14.360 -0.326 1.00 0.00 C ATOM 273 CE LYS A 21 -4.631 -15.052 0.826 1.00 0.00 C ATOM 274 NZ LYS A 21 -3.803 -15.060 2.064 1.00 0.00 N ATOM 0 H LYS A 21 -1.790 -10.662 -3.205 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.417 -11.418 -2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.389 -12.477 -0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.320 -11.262 0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.068 -12.655 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.120 -12.959 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.038 -14.951 -1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.852 -14.307 -0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.577 -14.548 1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.870 -16.077 0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.323 -15.541 2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.911 -15.563 1.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.596 -14.082 2.350 1.00 0.00 H new ATOM 288 N CYS A 22 -4.705 -9.133 -1.481 1.00 0.00 N ATOM 289 CA CYS A 22 -4.865 -7.719 -1.167 1.00 0.00 C ATOM 290 C CYS A 22 -4.707 -7.477 0.330 1.00 0.00 C ATOM 291 O CYS A 22 -5.166 -8.274 1.149 1.00 0.00 O ATOM 292 CB CYS A 22 -6.233 -7.220 -1.641 1.00 0.00 C ATOM 293 SG CYS A 22 -6.158 -6.112 -3.086 1.00 0.00 S ATOM 0 H CYS A 22 -5.573 -9.669 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.087 -7.163 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.856 -8.080 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.722 -6.696 -0.820 1.00 0.00 H new ATOM 298 N MET A 23 -4.058 -6.373 0.679 1.00 0.00 N ATOM 299 CA MET A 23 -3.841 -6.023 2.072 1.00 0.00 C ATOM 300 C MET A 23 -4.056 -4.531 2.295 1.00 0.00 C ATOM 301 O MET A 23 -3.594 -3.703 1.510 1.00 0.00 O ATOM 302 CB MET A 23 -2.431 -6.422 2.509 1.00 0.00 C ATOM 303 CG MET A 23 -2.215 -6.343 4.013 1.00 0.00 C ATOM 304 SD MET A 23 -2.421 -7.938 4.828 1.00 0.00 S ATOM 305 CE MET A 23 -1.695 -7.596 6.428 1.00 0.00 C ATOM 0 H MET A 23 -3.673 -5.704 0.012 1.00 0.00 H new ATOM 0 HA MET A 23 -4.565 -6.570 2.676 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.230 -7.440 2.174 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.709 -5.775 2.012 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.213 -5.964 4.213 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.918 -5.627 4.440 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.747 -8.490 7.050 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.653 -7.303 6.300 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.242 -6.786 6.910 1.00 0.00 H new ATOM 315 N ASP A 24 -4.762 -4.194 3.370 1.00 0.00 N ATOM 316 CA ASP A 24 -5.038 -2.800 3.694 1.00 0.00 C ATOM 317 C ASP A 24 -3.747 -2.035 3.955 1.00 0.00 C ATOM 318 O ASP A 24 -2.697 -2.631 4.200 1.00 0.00 O ATOM 319 CB ASP A 24 -5.959 -2.708 4.912 1.00 0.00 C ATOM 320 CG ASP A 24 -7.020 -1.637 4.754 1.00 0.00 C ATOM 321 OD1 ASP A 24 -6.654 -0.445 4.690 1.00 0.00 O ATOM 322 OD2 ASP A 24 -8.216 -1.990 4.693 1.00 0.00 O ATOM 0 H ASP A 24 -5.152 -4.866 4.030 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.538 -2.347 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.441 -3.672 5.073 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.363 -2.497 5.800 1.00 0.00 H new ATOM 327 N CYS A 25 -3.829 -0.710 3.899 1.00 0.00 N ATOM 328 CA CYS A 25 -2.667 0.139 4.127 1.00 0.00 C ATOM 329 C CYS A 25 -2.317 0.200 5.610 1.00 0.00 C ATOM 330 O CYS A 25 -1.152 0.358 5.975 1.00 0.00 O ATOM 331 CB CYS A 25 -2.930 1.549 3.597 1.00 0.00 C ATOM 332 SG CYS A 25 -1.467 2.357 2.873 1.00 0.00 S ATOM 0 H CYS A 25 -4.690 -0.201 3.697 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.822 -0.294 3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.716 1.501 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.307 2.167 4.412 1.00 0.00 H new ATOM 337 N ALA A 26 -3.331 0.071 6.460 1.00 0.00 N ATOM 338 CA ALA A 26 -3.123 0.112 7.903 1.00 0.00 C ATOM 339 C ALA A 26 -2.565 -1.212 8.415 1.00 0.00 C ATOM 340 O ALA A 26 -3.195 -1.896 9.221 1.00 0.00 O ATOM 341 CB ALA A 26 -4.425 0.449 8.614 1.00 0.00 C ATOM 0 H ALA A 26 -4.301 -0.062 6.176 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.392 0.891 8.118 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.255 0.476 9.690 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.782 1.423 8.278 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.172 -0.310 8.384 1.00 0.00 H new ATOM 347 N SER A 27 -1.378 -1.568 7.937 1.00 0.00 N ATOM 348 CA SER A 27 -0.730 -2.808 8.341 1.00 0.00 C ATOM 349 C SER A 27 0.645 -2.932 7.693 1.00 0.00 C ATOM 350 O SER A 27 0.911 -3.876 6.947 1.00 0.00 O ATOM 351 CB SER A 27 -1.599 -4.009 7.963 1.00 0.00 C ATOM 352 OG SER A 27 -1.533 -5.020 8.955 1.00 0.00 O ATOM 0 H SER A 27 -0.845 -1.013 7.268 1.00 0.00 H new ATOM 0 HA SER A 27 -0.603 -2.791 9.423 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.633 -3.688 7.835 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.270 -4.413 7.006 1.00 0.00 H new ATOM 0 HG SER A 27 -2.309 -5.613 8.870 1.00 0.00 H new ATOM 358 N CYS A 28 1.515 -1.970 7.978 1.00 0.00 N ATOM 359 CA CYS A 28 2.856 -1.969 7.421 1.00 0.00 C ATOM 360 C CYS A 28 3.897 -1.616 8.480 1.00 0.00 C ATOM 361 O CYS A 28 4.799 -0.814 8.233 1.00 0.00 O ATOM 362 CB CYS A 28 2.945 -0.991 6.249 1.00 0.00 C ATOM 363 SG CYS A 28 4.046 -1.544 4.905 1.00 0.00 S ATOM 0 H CYS A 28 1.312 -1.181 8.592 1.00 0.00 H new ATOM 0 HA CYS A 28 3.068 -2.976 7.061 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.945 -0.833 5.844 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.295 -0.027 6.619 1.00 0.00 H new ATOM 368 N ARG A 29 3.775 -2.225 9.656 1.00 0.00 N ATOM 369 CA ARG A 29 4.717 -1.977 10.743 1.00 0.00 C ATOM 370 C ARG A 29 6.139 -2.299 10.295 1.00 0.00 C ATOM 371 O ARG A 29 7.103 -1.679 10.745 1.00 0.00 O ATOM 372 CB ARG A 29 4.351 -2.817 11.968 1.00 0.00 C ATOM 373 CG ARG A 29 3.044 -2.401 12.623 1.00 0.00 C ATOM 374 CD ARG A 29 2.637 -3.371 13.721 1.00 0.00 C ATOM 375 NE ARG A 29 1.451 -2.915 14.442 1.00 0.00 N ATOM 376 CZ ARG A 29 0.725 -3.694 15.241 1.00 0.00 C ATOM 377 NH1 ARG A 29 1.058 -4.966 15.422 1.00 0.00 N ATOM 378 NH2 ARG A 29 -0.338 -3.199 15.862 1.00 0.00 N ATOM 0 H ARG A 29 3.036 -2.891 9.880 1.00 0.00 H new ATOM 0 HA ARG A 29 4.663 -0.922 11.013 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.283 -3.864 11.673 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.154 -2.744 12.701 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.148 -1.400 13.041 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.258 -2.352 11.870 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.442 -4.351 13.285 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.463 -3.493 14.422 1.00 0.00 H new ATOM 0 HE ARG A 29 1.162 -1.943 14.327 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.874 -5.352 14.948 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.498 -5.558 16.036 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.599 -2.222 15.727 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.895 -3.795 16.474 1.00 0.00 H new ATOM 392 N ALA A 30 6.256 -3.272 9.398 1.00 0.00 N ATOM 393 CA ALA A 30 7.549 -3.685 8.868 1.00 0.00 C ATOM 394 C ALA A 30 8.040 -2.713 7.801 1.00 0.00 C ATOM 395 O ALA A 30 9.235 -2.626 7.531 1.00 0.00 O ATOM 396 CB ALA A 30 7.446 -5.083 8.285 1.00 0.00 C ATOM 0 H ALA A 30 5.464 -3.792 9.021 1.00 0.00 H new ATOM 0 HA ALA A 30 8.269 -3.685 9.687 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.416 -5.385 7.891 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.138 -5.780 9.064 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.710 -5.089 7.481 1.00 0.00 H new ATOM 402 N ARG A 31 7.099 -1.991 7.199 1.00 0.00 N ATOM 403 CA ARG A 31 7.398 -1.020 6.157 1.00 0.00 C ATOM 404 C ARG A 31 8.198 -1.654 4.998 1.00 0.00 C ATOM 405 O ARG A 31 7.583 -2.276 4.131 1.00 0.00 O ATOM 406 CB ARG A 31 8.060 0.222 6.765 1.00 0.00 C ATOM 407 CG ARG A 31 7.968 1.447 5.876 1.00 0.00 C ATOM 408 CD ARG A 31 6.526 1.908 5.738 1.00 0.00 C ATOM 409 NE ARG A 31 6.248 3.091 6.550 1.00 0.00 N ATOM 410 CZ ARG A 31 6.605 4.327 6.207 1.00 0.00 C ATOM 411 NH1 ARG A 31 7.255 4.545 5.071 1.00 0.00 N ATOM 412 NH2 ARG A 31 6.312 5.346 7.003 1.00 0.00 N ATOM 0 H ARG A 31 6.106 -2.065 7.422 1.00 0.00 H new ATOM 0 HA ARG A 31 6.465 -0.685 5.703 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.592 0.442 7.724 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.109 0.005 6.965 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.573 2.251 6.294 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.377 1.219 4.892 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.315 2.129 4.692 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.857 1.100 6.034 1.00 0.00 H new ATOM 0 HE ARG A 31 5.751 2.962 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.483 3.764 4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.526 5.494 4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.813 5.183 7.878 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.585 6.293 6.741 1.00 0.00 H new ATOM 426 N PRO A 32 9.552 -1.541 4.917 1.00 0.00 N ATOM 427 CA PRO A 32 10.293 -2.154 3.806 1.00 0.00 C ATOM 428 C PRO A 32 10.278 -3.678 3.878 1.00 0.00 C ATOM 429 O PRO A 32 11.295 -4.307 4.173 1.00 0.00 O ATOM 430 CB PRO A 32 11.717 -1.623 3.980 1.00 0.00 C ATOM 431 CG PRO A 32 11.825 -1.312 5.429 1.00 0.00 C ATOM 432 CD PRO A 32 10.462 -0.839 5.849 1.00 0.00 C ATOM 0 HA PRO A 32 9.854 -1.907 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.457 -2.364 3.677 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.887 -0.736 3.370 1.00 0.00 H new ATOM 0 HG2 PRO A 32 12.125 -2.193 5.997 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.578 -0.545 5.609 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.250 -1.096 6.887 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.368 0.244 5.763 1.00 0.00 H new ATOM 440 N HIS A 33 9.116 -4.265 3.610 1.00 0.00 N ATOM 441 CA HIS A 33 8.965 -5.716 3.647 1.00 0.00 C ATOM 442 C HIS A 33 7.587 -6.135 3.139 1.00 0.00 C ATOM 443 O HIS A 33 6.962 -7.044 3.684 1.00 0.00 O ATOM 444 CB HIS A 33 9.181 -6.232 5.072 1.00 0.00 C ATOM 445 CG HIS A 33 10.324 -7.190 5.194 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.428 -7.155 4.368 1.00 0.00 N ATOM 447 CD2 HIS A 33 10.533 -8.216 6.053 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.265 -8.118 4.713 1.00 0.00 C ATOM 449 NE2 HIS A 33 11.746 -8.775 5.733 1.00 0.00 N ATOM 0 H HIS A 33 8.265 -3.759 3.365 1.00 0.00 H new ATOM 0 HA HIS A 33 9.718 -6.154 2.991 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.356 -5.384 5.734 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.269 -6.721 5.415 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.576 -6.490 3.609 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.869 -8.535 6.843 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.213 -8.331 4.240 1.00 0.00 H new ATOM 458 N SER A 34 7.121 -5.467 2.087 1.00 0.00 N ATOM 459 CA SER A 34 5.821 -5.772 1.505 1.00 0.00 C ATOM 460 C SER A 34 5.643 -5.069 0.164 1.00 0.00 C ATOM 461 O SER A 34 5.939 -3.881 0.030 1.00 0.00 O ATOM 462 CB SER A 34 4.699 -5.364 2.460 1.00 0.00 C ATOM 463 OG SER A 34 4.415 -6.397 3.386 1.00 0.00 O ATOM 0 H SER A 34 7.625 -4.712 1.622 1.00 0.00 H new ATOM 0 HA SER A 34 5.773 -6.848 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.985 -4.459 2.997 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.801 -5.126 1.890 1.00 0.00 H new ATOM 0 HG SER A 34 3.550 -6.225 3.813 1.00 0.00 H new ATOM 469 N ASP A 35 5.160 -5.810 -0.827 1.00 0.00 N ATOM 470 CA ASP A 35 4.946 -5.262 -2.157 1.00 0.00 C ATOM 471 C ASP A 35 3.719 -4.355 -2.188 1.00 0.00 C ATOM 472 O ASP A 35 3.665 -3.395 -2.956 1.00 0.00 O ATOM 473 CB ASP A 35 4.785 -6.390 -3.177 1.00 0.00 C ATOM 474 CG ASP A 35 5.043 -5.925 -4.597 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.828 -4.969 -4.775 1.00 0.00 O ATOM 476 OD2 ASP A 35 4.463 -6.518 -5.531 1.00 0.00 O ATOM 0 H ASP A 35 4.909 -6.794 -0.732 1.00 0.00 H new ATOM 0 HA ASP A 35 5.820 -4.665 -2.418 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.473 -7.199 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.776 -6.797 -3.108 1.00 0.00 H new ATOM 481 N PHE A 36 2.734 -4.667 -1.351 1.00 0.00 N ATOM 482 CA PHE A 36 1.508 -3.880 -1.290 1.00 0.00 C ATOM 483 C PHE A 36 1.787 -2.472 -0.775 1.00 0.00 C ATOM 484 O PHE A 36 1.142 -1.509 -1.189 1.00 0.00 O ATOM 485 CB PHE A 36 0.473 -4.570 -0.399 1.00 0.00 C ATOM 486 CG PHE A 36 0.869 -4.641 1.050 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.806 -3.514 1.855 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.299 -5.834 1.605 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.167 -3.578 3.188 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.661 -5.904 2.938 1.00 0.00 C ATOM 491 CZ PHE A 36 1.594 -4.775 3.730 1.00 0.00 C ATOM 0 H PHE A 36 2.761 -5.458 -0.707 1.00 0.00 H new ATOM 0 HA PHE A 36 1.108 -3.802 -2.301 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.475 -4.038 -0.481 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.305 -5.581 -0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.471 -2.576 1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.352 -6.720 0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.115 -2.693 3.805 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.996 -6.841 3.359 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.875 -4.827 4.772 1.00 0.00 H new ATOM 501 N CYS A 37 2.754 -2.358 0.129 1.00 0.00 N ATOM 502 CA CYS A 37 3.118 -1.065 0.698 1.00 0.00 C ATOM 503 C CYS A 37 3.771 -0.176 -0.353 1.00 0.00 C ATOM 504 O CYS A 37 3.635 1.048 -0.317 1.00 0.00 O ATOM 505 CB CYS A 37 4.064 -1.255 1.887 1.00 0.00 C ATOM 506 SG CYS A 37 3.597 -0.299 3.366 1.00 0.00 S ATOM 0 H CYS A 37 3.299 -3.144 0.483 1.00 0.00 H new ATOM 0 HA CYS A 37 2.207 -0.577 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.097 -2.313 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.072 -0.969 1.586 1.00 0.00 H new ATOM 511 N LEU A 38 4.478 -0.797 -1.291 1.00 0.00 N ATOM 512 CA LEU A 38 5.150 -0.061 -2.355 1.00 0.00 C ATOM 513 C LEU A 38 4.143 0.724 -3.190 1.00 0.00 C ATOM 514 O LEU A 38 4.462 1.783 -3.730 1.00 0.00 O ATOM 515 CB LEU A 38 5.933 -1.023 -3.251 1.00 0.00 C ATOM 516 CG LEU A 38 7.226 -0.454 -3.838 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.331 -1.499 -3.811 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.994 0.042 -5.257 1.00 0.00 C ATOM 0 H LEU A 38 4.600 -1.809 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 38 5.844 0.644 -1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.176 -1.916 -2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.288 -1.338 -4.071 1.00 0.00 H new ATOM 0 HG LEU A 38 7.539 0.391 -3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.243 -1.076 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.516 -1.806 -2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.027 -2.365 -4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.924 0.443 -5.659 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.656 -0.785 -5.881 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.235 0.824 -5.249 1.00 0.00 H new ATOM 530 N GLY A 39 2.926 0.199 -3.289 1.00 0.00 N ATOM 531 CA GLY A 39 1.892 0.865 -4.058 1.00 0.00 C ATOM 532 C GLY A 39 1.133 1.890 -3.240 1.00 0.00 C ATOM 533 O GLY A 39 0.856 2.992 -3.715 1.00 0.00 O ATOM 0 H GLY A 39 2.638 -0.676 -2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.343 1.355 -4.921 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.194 0.122 -4.443 1.00 0.00 H new ATOM 537 N CYS A 40 0.794 1.528 -2.006 1.00 0.00 N ATOM 538 CA CYS A 40 0.062 2.428 -1.123 1.00 0.00 C ATOM 539 C CYS A 40 0.947 3.584 -0.664 1.00 0.00 C ATOM 540 O CYS A 40 0.454 4.666 -0.345 1.00 0.00 O ATOM 541 CB CYS A 40 -0.470 1.665 0.091 1.00 0.00 C ATOM 542 SG CYS A 40 -1.903 2.456 0.893 1.00 0.00 S ATOM 0 H CYS A 40 1.014 0.620 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.778 2.839 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.750 0.658 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.332 1.562 0.822 1.00 0.00 H new ATOM 547 N ALA A 41 2.255 3.349 -0.631 1.00 0.00 N ATOM 548 CA ALA A 41 3.205 4.371 -0.212 1.00 0.00 C ATOM 549 C ALA A 41 3.082 5.622 -1.074 1.00 0.00 C ATOM 550 O ALA A 41 3.118 6.744 -0.567 1.00 0.00 O ATOM 551 CB ALA A 41 4.624 3.826 -0.267 1.00 0.00 C ATOM 0 H ALA A 41 2.680 2.459 -0.890 1.00 0.00 H new ATOM 0 HA ALA A 41 2.974 4.647 0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.324 4.600 0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.710 2.967 0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.857 3.520 -1.287 1.00 0.00 H new ATOM 557 N ALA A 42 2.938 5.423 -2.381 1.00 0.00 N ATOM 558 CA ALA A 42 2.808 6.533 -3.318 1.00 0.00 C ATOM 559 C ALA A 42 4.078 7.378 -3.350 1.00 0.00 C ATOM 560 O ALA A 42 4.892 7.257 -4.266 1.00 0.00 O ATOM 561 CB ALA A 42 1.606 7.394 -2.955 1.00 0.00 C ATOM 0 H ALA A 42 2.908 4.501 -2.816 1.00 0.00 H new ATOM 0 HA ALA A 42 2.655 6.118 -4.314 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.522 8.218 -3.663 1.00 0.00 H new ATOM 0 HB2 ALA A 42 0.700 6.789 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.734 7.792 -1.948 1.00 0.00 H new ATOM 567 N ALA A 43 4.243 8.234 -2.347 1.00 0.00 N ATOM 568 CA ALA A 43 5.414 9.098 -2.265 1.00 0.00 C ATOM 569 C ALA A 43 5.556 9.702 -0.871 1.00 0.00 C ATOM 570 O ALA A 43 5.178 10.852 -0.641 1.00 0.00 O ATOM 571 CB ALA A 43 5.333 10.197 -3.313 1.00 0.00 C ATOM 0 H ALA A 43 3.580 8.348 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 43 6.297 8.490 -2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 43 6.214 10.835 -3.240 1.00 0.00 H new ATOM 0 HB2 ALA A 43 5.290 9.750 -4.306 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.437 10.795 -3.145 1.00 0.00 H new ATOM 577 N PRO A 44 6.106 8.932 0.085 1.00 0.00 N ATOM 578 CA PRO A 44 6.298 9.397 1.462 1.00 0.00 C ATOM 579 C PRO A 44 7.425 10.421 1.576 1.00 0.00 C ATOM 580 O PRO A 44 8.340 10.441 0.754 1.00 0.00 O ATOM 581 CB PRO A 44 6.658 8.119 2.218 1.00 0.00 C ATOM 582 CG PRO A 44 7.282 7.238 1.193 1.00 0.00 C ATOM 583 CD PRO A 44 6.585 7.549 -0.104 1.00 0.00 C ATOM 0 HA PRO A 44 5.414 9.904 1.850 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.347 8.324 3.037 1.00 0.00 H new ATOM 0 HB3 PRO A 44 5.774 7.654 2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.353 7.428 1.115 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.163 6.187 1.457 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.264 7.472 -0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 44 5.761 6.861 -0.292 1.00 0.00 H new ATOM 591 N PRO A 45 7.373 11.285 2.603 1.00 0.00 N ATOM 592 CA PRO A 45 8.395 12.313 2.822 1.00 0.00 C ATOM 593 C PRO A 45 9.722 11.718 3.283 1.00 0.00 C ATOM 594 O PRO A 45 9.762 10.616 3.829 1.00 0.00 O ATOM 595 CB PRO A 45 7.791 13.186 3.923 1.00 0.00 C ATOM 596 CG PRO A 45 6.863 12.282 4.657 1.00 0.00 C ATOM 597 CD PRO A 45 6.315 11.328 3.632 1.00 0.00 C ATOM 0 HA PRO A 45 8.628 12.858 1.907 1.00 0.00 H new ATOM 0 HB2 PRO A 45 8.563 13.581 4.583 1.00 0.00 H new ATOM 0 HB3 PRO A 45 7.261 14.042 3.504 1.00 0.00 H new ATOM 0 HG2 PRO A 45 7.386 11.746 5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 45 6.061 12.848 5.131 1.00 0.00 H new ATOM 0 HD2 PRO A 45 6.130 10.342 4.059 1.00 0.00 H new ATOM 0 HD3 PRO A 45 5.369 11.680 3.221 1.00 0.00 H new ATOM 605 N ALA A 46 10.805 12.456 3.060 1.00 0.00 N ATOM 606 CA ALA A 46 12.133 11.999 3.454 1.00 0.00 C ATOM 607 C ALA A 46 13.010 13.170 3.890 1.00 0.00 C ATOM 608 O ALA A 46 12.906 14.270 3.346 1.00 0.00 O ATOM 609 CB ALA A 46 12.789 11.243 2.309 1.00 0.00 C ATOM 0 H ALA A 46 10.789 13.371 2.610 1.00 0.00 H new ATOM 0 HA ALA A 46 12.023 11.326 4.305 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.780 10.907 2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 46 12.178 10.379 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.880 11.900 1.444 1.00 0.00 H new ATOM 615 N PRO A 47 13.893 12.950 4.881 1.00 0.00 N ATOM 616 CA PRO A 47 14.791 13.997 5.384 1.00 0.00 C ATOM 617 C PRO A 47 15.643 14.608 4.277 1.00 0.00 C ATOM 618 O PRO A 47 16.068 13.915 3.352 1.00 0.00 O ATOM 619 CB PRO A 47 15.677 13.259 6.394 1.00 0.00 C ATOM 620 CG PRO A 47 14.887 12.064 6.797 1.00 0.00 C ATOM 621 CD PRO A 47 14.088 11.670 5.587 1.00 0.00 C ATOM 0 HA PRO A 47 14.239 14.832 5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 47 16.629 12.971 5.948 1.00 0.00 H new ATOM 0 HB3 PRO A 47 15.906 13.889 7.253 1.00 0.00 H new ATOM 0 HG2 PRO A 47 15.542 11.252 7.114 1.00 0.00 H new ATOM 0 HG3 PRO A 47 14.233 12.294 7.639 1.00 0.00 H new ATOM 0 HD2 PRO A 47 14.622 10.947 4.970 1.00 0.00 H new ATOM 0 HD3 PRO A 47 13.138 11.213 5.863 1.00 0.00 H new ATOM 629 N PHE A 48 15.890 15.909 4.379 1.00 0.00 N ATOM 630 CA PHE A 48 16.694 16.615 3.388 1.00 0.00 C ATOM 631 C PHE A 48 18.162 16.639 3.800 1.00 0.00 C ATOM 632 O PHE A 48 18.613 17.570 4.467 1.00 0.00 O ATOM 633 CB PHE A 48 16.179 18.044 3.208 1.00 0.00 C ATOM 634 CG PHE A 48 16.848 18.785 2.083 1.00 0.00 C ATOM 635 CD1 PHE A 48 16.642 18.405 0.767 1.00 0.00 C ATOM 636 CD2 PHE A 48 17.680 19.861 2.344 1.00 0.00 C ATOM 637 CE1 PHE A 48 17.254 19.083 -0.269 1.00 0.00 C ATOM 638 CE2 PHE A 48 18.296 20.544 1.312 1.00 0.00 C ATOM 639 CZ PHE A 48 18.083 20.154 0.004 1.00 0.00 C ATOM 0 H PHE A 48 15.545 16.497 5.138 1.00 0.00 H new ATOM 0 HA PHE A 48 16.609 16.084 2.440 1.00 0.00 H new ATOM 0 HB2 PHE A 48 15.105 18.014 3.025 1.00 0.00 H new ATOM 0 HB3 PHE A 48 16.329 18.596 4.136 1.00 0.00 H new ATOM 0 HD1 PHE A 48 15.995 17.568 0.548 1.00 0.00 H new ATOM 0 HD2 PHE A 48 17.849 20.170 3.365 1.00 0.00 H new ATOM 0 HE1 PHE A 48 17.085 18.777 -1.291 1.00 0.00 H new ATOM 0 HE2 PHE A 48 18.943 21.381 1.528 1.00 0.00 H new ATOM 0 HZ PHE A 48 18.564 20.685 -0.804 1.00 0.00 H new ATOM 649 N ARG A 49 18.901 15.607 3.396 1.00 0.00 N ATOM 650 CA ARG A 49 20.322 15.501 3.720 1.00 0.00 C ATOM 651 C ARG A 49 20.525 15.293 5.219 1.00 0.00 C ATOM 652 O ARG A 49 20.975 14.232 5.653 1.00 0.00 O ATOM 653 CB ARG A 49 21.075 16.750 3.255 1.00 0.00 C ATOM 654 CG ARG A 49 21.787 16.569 1.922 1.00 0.00 C ATOM 655 CD ARG A 49 21.548 17.752 0.996 1.00 0.00 C ATOM 656 NE ARG A 49 22.704 18.026 0.147 1.00 0.00 N ATOM 657 CZ ARG A 49 23.855 18.518 0.599 1.00 0.00 C ATOM 658 NH1 ARG A 49 24.007 18.793 1.889 1.00 0.00 N ATOM 659 NH2 ARG A 49 24.857 18.738 -0.241 1.00 0.00 N ATOM 0 H ARG A 49 18.538 14.831 2.843 1.00 0.00 H new ATOM 0 HA ARG A 49 20.722 14.634 3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 49 20.372 17.579 3.173 1.00 0.00 H new ATOM 0 HB3 ARG A 49 21.807 17.027 4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 49 22.857 16.450 2.093 1.00 0.00 H new ATOM 0 HG3 ARG A 49 21.437 15.654 1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 49 20.678 17.552 0.370 1.00 0.00 H new ATOM 0 HD3 ARG A 49 21.317 18.636 1.590 1.00 0.00 H new ATOM 0 HE ARG A 49 22.625 17.829 -0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 49 23.239 18.627 2.540 1.00 0.00 H new ATOM 0 HH12 ARG A 49 24.892 19.170 2.229 1.00 0.00 H new ATOM 0 HH21 ARG A 49 24.746 18.530 -1.233 1.00 0.00 H new ATOM 0 HH22 ARG A 49 25.739 19.115 0.105 1.00 0.00 H new ATOM 673 N LEU A 50 20.189 16.311 6.005 1.00 0.00 N ATOM 674 CA LEU A 50 20.331 16.242 7.455 1.00 0.00 C ATOM 675 C LEU A 50 21.801 16.180 7.860 1.00 0.00 C ATOM 676 O LEU A 50 22.361 17.159 8.353 1.00 0.00 O ATOM 677 CB LEU A 50 19.579 15.028 8.009 1.00 0.00 C ATOM 678 CG LEU A 50 18.569 15.341 9.113 1.00 0.00 C ATOM 679 CD1 LEU A 50 17.853 14.074 9.555 1.00 0.00 C ATOM 680 CD2 LEU A 50 19.260 16.005 10.294 1.00 0.00 C ATOM 0 H LEU A 50 19.816 17.196 5.661 1.00 0.00 H new ATOM 0 HA LEU A 50 19.898 17.149 7.878 1.00 0.00 H new ATOM 0 HB2 LEU A 50 19.056 14.538 7.188 1.00 0.00 H new ATOM 0 HB3 LEU A 50 20.307 14.314 8.395 1.00 0.00 H new ATOM 0 HG LEU A 50 17.827 16.033 8.716 1.00 0.00 H new ATOM 0 HD11 LEU A 50 17.138 14.316 10.341 1.00 0.00 H new ATOM 0 HD12 LEU A 50 17.326 13.639 8.706 1.00 0.00 H new ATOM 0 HD13 LEU A 50 18.582 13.358 9.935 1.00 0.00 H new ATOM 0 HD21 LEU A 50 18.526 16.221 11.071 1.00 0.00 H new ATOM 0 HD22 LEU A 50 20.023 15.336 10.692 1.00 0.00 H new ATOM 0 HD23 LEU A 50 19.726 16.934 9.967 1.00 0.00 H new ATOM 692 N LEU A 51 22.420 15.023 7.650 1.00 0.00 N ATOM 693 CA LEU A 51 23.825 14.834 7.995 1.00 0.00 C ATOM 694 C LEU A 51 24.598 14.228 6.827 1.00 0.00 C ATOM 695 O LEU A 51 24.023 13.922 5.782 1.00 0.00 O ATOM 696 CB LEU A 51 23.952 13.935 9.227 1.00 0.00 C ATOM 697 CG LEU A 51 23.188 12.613 9.142 1.00 0.00 C ATOM 698 CD1 LEU A 51 24.011 11.568 8.405 1.00 0.00 C ATOM 699 CD2 LEU A 51 22.821 12.120 10.534 1.00 0.00 C ATOM 0 H LEU A 51 21.971 14.202 7.243 1.00 0.00 H new ATOM 0 HA LEU A 51 24.252 15.811 8.220 1.00 0.00 H new ATOM 0 HB2 LEU A 51 25.007 13.718 9.393 1.00 0.00 H new ATOM 0 HB3 LEU A 51 23.599 14.486 10.099 1.00 0.00 H new ATOM 0 HG LEU A 51 22.268 12.782 8.583 1.00 0.00 H new ATOM 0 HD11 LEU A 51 23.452 10.634 8.354 1.00 0.00 H new ATOM 0 HD12 LEU A 51 24.224 11.919 7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 51 24.948 11.401 8.937 1.00 0.00 H new ATOM 0 HD21 LEU A 51 22.278 11.178 10.455 1.00 0.00 H new ATOM 0 HD22 LEU A 51 23.729 11.967 11.117 1.00 0.00 H new ATOM 0 HD23 LEU A 51 22.193 12.861 11.028 1.00 0.00 H new ATOM 711 N TRP A 52 25.903 14.053 7.014 1.00 0.00 N ATOM 712 CA TRP A 52 26.757 13.479 5.978 1.00 0.00 C ATOM 713 C TRP A 52 28.213 13.427 6.437 1.00 0.00 C ATOM 714 O TRP A 52 28.841 12.368 6.410 1.00 0.00 O ATOM 715 CB TRP A 52 26.643 14.287 4.681 1.00 0.00 C ATOM 716 CG TRP A 52 26.172 13.472 3.515 1.00 0.00 C ATOM 717 CD1 TRP A 52 25.139 13.768 2.673 1.00 0.00 C ATOM 718 CD2 TRP A 52 26.717 12.227 3.063 1.00 0.00 C ATOM 719 NE1 TRP A 52 25.007 12.781 1.725 1.00 0.00 N ATOM 720 CE2 TRP A 52 25.963 11.825 1.942 1.00 0.00 C ATOM 721 CE3 TRP A 52 27.767 11.413 3.494 1.00 0.00 C ATOM 722 CZ2 TRP A 52 26.229 10.646 1.251 1.00 0.00 C ATOM 723 CZ3 TRP A 52 28.029 10.242 2.807 1.00 0.00 C ATOM 724 CH2 TRP A 52 27.263 9.869 1.695 1.00 0.00 C ATOM 0 H TRP A 52 26.393 14.301 7.874 1.00 0.00 H new ATOM 0 HA TRP A 52 26.419 12.460 5.790 1.00 0.00 H new ATOM 0 HB2 TRP A 52 25.954 15.117 4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 52 27.615 14.720 4.444 1.00 0.00 H new ATOM 0 HD1 TRP A 52 24.517 14.648 2.741 1.00 0.00 H new ATOM 0 HE1 TRP A 52 24.310 12.764 0.981 1.00 0.00 H new ATOM 0 HE3 TRP A 52 28.364 11.693 4.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 25.639 10.355 0.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 28.837 9.604 3.133 1.00 0.00 H new ATOM 0 HH2 TRP A 52 27.494 8.949 1.178 1.00 0.00 H new ATOM 735 N PRO A 53 28.774 14.572 6.870 1.00 0.00 N ATOM 736 CA PRO A 53 30.164 14.640 7.333 1.00 0.00 C ATOM 737 C PRO A 53 30.472 13.591 8.397 1.00 0.00 C ATOM 738 O PRO A 53 29.513 13.034 8.973 1.00 0.00 O ATOM 739 CB PRO A 53 30.275 16.048 7.922 1.00 0.00 C ATOM 740 CG PRO A 53 29.233 16.838 7.211 1.00 0.00 C ATOM 741 CD PRO A 53 28.103 15.883 6.939 1.00 0.00 C ATOM 742 OXT PRO A 53 31.669 13.334 8.645 1.00 0.00 O ATOM 0 HA PRO A 53 30.872 14.444 6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 53 30.102 16.042 8.998 1.00 0.00 H new ATOM 0 HB3 PRO A 53 31.268 16.467 7.761 1.00 0.00 H new ATOM 0 HG2 PRO A 53 28.897 17.677 7.820 1.00 0.00 H new ATOM 0 HG3 PRO A 53 29.624 17.254 6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 53 27.354 15.910 7.731 1.00 0.00 H new ATOM 0 HD3 PRO A 53 27.590 16.122 6.007 1.00 0.00 H new TER 750 PRO A 53