USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 363 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 ARG N :NH3+ -164:sc= -0.0209 (180deg=-0.443) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -74:sc= 1.07 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0.0134 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -2.29 K(o=-2.3,f=-0.33) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HE2:sc= 0.126 K(o=0.13,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 23.271 8.312 31.489 1.00 0.00 N ATOM 2 CA ARG A 1 24.246 7.231 31.168 1.00 0.00 C ATOM 3 C ARG A 1 23.513 5.897 31.077 1.00 0.00 C ATOM 4 O ARG A 1 23.759 5.102 30.169 1.00 0.00 O ATOM 5 CB ARG A 1 25.311 7.162 32.264 1.00 0.00 C ATOM 6 CG ARG A 1 26.115 8.464 32.284 1.00 0.00 C ATOM 7 CD ARG A 1 27.262 8.347 33.290 1.00 0.00 C ATOM 8 NE ARG A 1 26.743 8.023 34.623 1.00 0.00 N ATOM 9 CZ ARG A 1 26.055 8.891 35.381 1.00 0.00 C ATOM 10 NH1 ARG A 1 25.788 10.111 34.980 1.00 0.00 N ATOM 11 NH2 ARG A 1 25.637 8.508 36.556 1.00 0.00 N ATOM 0 H1 ARG A 1 23.700 9.238 31.288 1.00 0.00 H new ATOM 0 H2 ARG A 1 22.417 8.193 30.908 1.00 0.00 H new ATOM 0 H3 ARG A 1 23.015 8.261 32.496 1.00 0.00 H new ATOM 0 HA ARG A 1 24.726 7.444 30.213 1.00 0.00 H new ATOM 0 HB2 ARG A 1 24.839 7.000 33.233 1.00 0.00 H new ATOM 0 HB3 ARG A 1 25.975 6.316 32.087 1.00 0.00 H new ATOM 0 HG2 ARG A 1 26.510 8.674 31.290 1.00 0.00 H new ATOM 0 HG3 ARG A 1 25.467 9.299 32.552 1.00 0.00 H new ATOM 0 HD2 ARG A 1 27.960 7.574 32.967 1.00 0.00 H new ATOM 0 HD3 ARG A 1 27.818 9.284 33.327 1.00 0.00 H new ATOM 0 HE ARG A 1 26.914 7.088 34.994 1.00 0.00 H new ATOM 0 HH11 ARG A 1 26.106 10.428 34.064 1.00 0.00 H new ATOM 0 HH12 ARG A 1 25.262 10.743 35.584 1.00 0.00 H new ATOM 0 HH21 ARG A 1 25.835 7.563 36.884 1.00 0.00 H new ATOM 0 HH22 ARG A 1 25.113 9.154 37.146 1.00 0.00 H new ATOM 25 N SER A 2 22.612 5.660 32.025 1.00 0.00 N ATOM 26 CA SER A 2 21.863 4.408 32.059 1.00 0.00 C ATOM 27 C SER A 2 21.113 4.188 30.750 1.00 0.00 C ATOM 28 O SER A 2 20.663 5.141 30.111 1.00 0.00 O ATOM 29 CB SER A 2 20.868 4.429 33.220 1.00 0.00 C ATOM 30 OG SER A 2 19.772 5.268 32.880 1.00 0.00 O ATOM 0 H SER A 2 22.384 6.313 32.775 1.00 0.00 H new ATOM 0 HA SER A 2 22.570 3.590 32.197 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.517 3.419 33.432 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.354 4.794 34.125 1.00 0.00 H new ATOM 0 HG SER A 2 19.130 5.284 33.620 1.00 0.00 H new ATOM 36 N LEU A 3 20.984 2.925 30.357 1.00 0.00 N ATOM 37 CA LEU A 3 20.258 2.578 29.135 1.00 0.00 C ATOM 38 C LEU A 3 18.815 3.094 29.154 1.00 0.00 C ATOM 39 O LEU A 3 18.215 3.298 28.098 1.00 0.00 O ATOM 40 CB LEU A 3 20.246 1.057 28.952 1.00 0.00 C ATOM 41 CG LEU A 3 21.680 0.517 28.919 1.00 0.00 C ATOM 42 CD1 LEU A 3 21.646 -1.009 28.834 1.00 0.00 C ATOM 43 CD2 LEU A 3 22.413 1.070 27.694 1.00 0.00 C ATOM 0 H LEU A 3 21.369 2.127 30.862 1.00 0.00 H new ATOM 0 HA LEU A 3 20.776 3.056 28.304 1.00 0.00 H new ATOM 0 HB2 LEU A 3 19.692 0.590 29.766 1.00 0.00 H new ATOM 0 HB3 LEU A 3 19.731 0.799 28.027 1.00 0.00 H new ATOM 0 HG LEU A 3 22.201 0.826 29.825 1.00 0.00 H new ATOM 0 HD11 LEU A 3 22.665 -1.395 28.810 1.00 0.00 H new ATOM 0 HD12 LEU A 3 21.126 -1.410 29.704 1.00 0.00 H new ATOM 0 HD13 LEU A 3 21.123 -1.311 27.927 1.00 0.00 H new ATOM 0 HD21 LEU A 3 23.432 0.684 27.675 1.00 0.00 H new ATOM 0 HD22 LEU A 3 21.891 0.762 26.788 1.00 0.00 H new ATOM 0 HD23 LEU A 3 22.439 2.158 27.746 1.00 0.00 H new ATOM 55 N LEU A 4 18.252 3.298 30.344 1.00 0.00 N ATOM 56 CA LEU A 4 16.867 3.750 30.464 1.00 0.00 C ATOM 57 C LEU A 4 16.629 5.070 29.726 1.00 0.00 C ATOM 58 O LEU A 4 15.500 5.357 29.323 1.00 0.00 O ATOM 59 CB LEU A 4 16.503 3.923 31.941 1.00 0.00 C ATOM 60 CG LEU A 4 16.705 2.601 32.688 1.00 0.00 C ATOM 61 CD1 LEU A 4 16.440 2.818 34.180 1.00 0.00 C ATOM 62 CD2 LEU A 4 15.727 1.551 32.155 1.00 0.00 C ATOM 0 H LEU A 4 18.730 3.158 31.234 1.00 0.00 H new ATOM 0 HA LEU A 4 16.234 2.989 30.007 1.00 0.00 H new ATOM 0 HB2 LEU A 4 17.122 4.701 32.388 1.00 0.00 H new ATOM 0 HB3 LEU A 4 15.467 4.248 32.033 1.00 0.00 H new ATOM 0 HG LEU A 4 17.728 2.256 32.538 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.583 1.879 34.715 1.00 0.00 H new ATOM 0 HD12 LEU A 4 17.132 3.566 34.568 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.416 3.164 34.321 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.874 0.612 32.689 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.704 1.897 32.305 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.905 1.395 31.091 1.00 0.00 H new ATOM 74 N GLU A 5 17.680 5.868 29.539 1.00 0.00 N ATOM 75 CA GLU A 5 17.533 7.160 28.868 1.00 0.00 C ATOM 76 C GLU A 5 17.232 6.991 27.370 1.00 0.00 C ATOM 77 O GLU A 5 16.621 7.866 26.757 1.00 0.00 O ATOM 78 CB GLU A 5 18.821 7.965 29.045 1.00 0.00 C ATOM 79 CG GLU A 5 18.593 9.413 28.597 1.00 0.00 C ATOM 80 CD GLU A 5 19.880 10.243 28.667 1.00 0.00 C ATOM 81 OE1 GLU A 5 20.920 9.710 29.031 1.00 0.00 O ATOM 82 OE2 GLU A 5 19.806 11.419 28.351 1.00 0.00 O ATOM 0 H GLU A 5 18.630 5.647 29.838 1.00 0.00 H new ATOM 0 HA GLU A 5 16.691 7.686 29.319 1.00 0.00 H new ATOM 0 HB2 GLU A 5 19.134 7.943 30.089 1.00 0.00 H new ATOM 0 HB3 GLU A 5 19.625 7.516 28.461 1.00 0.00 H new ATOM 0 HG2 GLU A 5 18.211 9.421 27.576 1.00 0.00 H new ATOM 0 HG3 GLU A 5 17.831 9.872 29.226 1.00 0.00 H new ATOM 89 N GLY A 6 17.653 5.867 26.789 1.00 0.00 N ATOM 90 CA GLY A 6 17.231 5.467 25.448 1.00 0.00 C ATOM 91 C GLY A 6 17.793 6.328 24.314 1.00 0.00 C ATOM 92 O GLY A 6 17.628 5.961 23.149 1.00 0.00 O ATOM 0 H GLY A 6 18.294 5.210 27.234 1.00 0.00 H new ATOM 0 HA2 GLY A 6 17.530 4.432 25.282 1.00 0.00 H new ATOM 0 HA3 GLY A 6 16.142 5.495 25.401 1.00 0.00 H new ATOM 96 N GLU A 7 18.444 7.454 24.620 1.00 0.00 N ATOM 97 CA GLU A 7 19.014 8.290 23.566 1.00 0.00 C ATOM 98 C GLU A 7 20.005 7.495 22.723 1.00 0.00 C ATOM 99 O GLU A 7 20.747 6.660 23.241 1.00 0.00 O ATOM 100 CB GLU A 7 19.703 9.515 24.169 1.00 0.00 C ATOM 101 CG GLU A 7 18.645 10.423 24.804 1.00 0.00 C ATOM 102 CD GLU A 7 17.657 10.950 23.760 1.00 0.00 C ATOM 103 OE1 GLU A 7 17.967 10.909 22.578 1.00 0.00 O ATOM 104 OE2 GLU A 7 16.593 11.390 24.162 1.00 0.00 O ATOM 0 H GLU A 7 18.586 7.800 25.569 1.00 0.00 H new ATOM 0 HA GLU A 7 18.201 8.625 22.922 1.00 0.00 H new ATOM 0 HB2 GLU A 7 20.432 9.206 24.918 1.00 0.00 H new ATOM 0 HB3 GLU A 7 20.250 10.057 23.397 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.104 9.871 25.572 1.00 0.00 H new ATOM 0 HG3 GLU A 7 19.134 11.262 25.299 1.00 0.00 H new ATOM 111 N ILE A 8 20.011 7.761 21.421 1.00 0.00 N ATOM 112 CA ILE A 8 20.955 7.110 20.521 1.00 0.00 C ATOM 113 C ILE A 8 22.395 7.384 20.966 1.00 0.00 C ATOM 114 O ILE A 8 22.664 8.465 21.493 1.00 0.00 O ATOM 115 CB ILE A 8 20.759 7.625 19.090 1.00 0.00 C ATOM 116 CG1 ILE A 8 20.934 9.147 19.060 1.00 0.00 C ATOM 117 CG2 ILE A 8 19.354 7.268 18.605 1.00 0.00 C ATOM 118 CD1 ILE A 8 20.899 9.638 17.612 1.00 0.00 C ATOM 0 H ILE A 8 19.377 8.419 20.968 1.00 0.00 H new ATOM 0 HA ILE A 8 20.771 6.036 20.549 1.00 0.00 H new ATOM 0 HB ILE A 8 21.499 7.162 18.438 1.00 0.00 H new ATOM 0 HG12 ILE A 8 20.142 9.626 19.636 1.00 0.00 H new ATOM 0 HG13 ILE A 8 21.880 9.424 19.526 1.00 0.00 H new ATOM 0 HG21 ILE A 8 19.216 7.635 17.588 1.00 0.00 H new ATOM 0 HG22 ILE A 8 19.228 6.185 18.621 1.00 0.00 H new ATOM 0 HG23 ILE A 8 18.615 7.729 19.260 1.00 0.00 H new ATOM 0 HD11 ILE A 8 21.024 10.721 17.592 1.00 0.00 H new ATOM 0 HD12 ILE A 8 21.706 9.169 17.049 1.00 0.00 H new ATOM 0 HD13 ILE A 8 19.942 9.374 17.161 1.00 0.00 H new ATOM 130 N PRO A 9 23.319 6.461 20.789 1.00 0.00 N ATOM 131 CA PRO A 9 24.762 6.752 21.048 1.00 0.00 C ATOM 132 C PRO A 9 25.218 7.945 20.212 1.00 0.00 C ATOM 133 O PRO A 9 24.723 8.147 19.102 1.00 0.00 O ATOM 134 CB PRO A 9 25.504 5.469 20.650 1.00 0.00 C ATOM 135 CG PRO A 9 24.538 4.673 19.841 1.00 0.00 C ATOM 136 CD PRO A 9 23.144 5.075 20.319 1.00 0.00 C ATOM 0 HA PRO A 9 24.956 7.016 22.087 1.00 0.00 H new ATOM 0 HB2 PRO A 9 26.400 5.699 20.074 1.00 0.00 H new ATOM 0 HB3 PRO A 9 25.826 4.914 21.531 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.659 4.879 18.778 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.703 3.604 19.979 1.00 0.00 H new ATOM 0 HD2 PRO A 9 22.412 5.015 19.513 1.00 0.00 H new ATOM 0 HD3 PRO A 9 22.792 4.423 21.118 1.00 0.00 H new ATOM 144 N PHE A 10 26.150 8.735 20.738 1.00 0.00 N ATOM 145 CA PHE A 10 26.556 9.964 20.059 1.00 0.00 C ATOM 146 C PHE A 10 27.021 9.663 18.625 1.00 0.00 C ATOM 147 O PHE A 10 27.623 8.613 18.391 1.00 0.00 O ATOM 148 CB PHE A 10 27.682 10.641 20.850 1.00 0.00 C ATOM 149 CG PHE A 10 27.723 12.148 20.717 1.00 0.00 C ATOM 150 CD1 PHE A 10 26.567 12.912 20.931 1.00 0.00 C ATOM 151 CD2 PHE A 10 28.926 12.783 20.385 1.00 0.00 C ATOM 152 CE1 PHE A 10 26.615 14.306 20.809 1.00 0.00 C ATOM 153 CE2 PHE A 10 28.973 14.177 20.264 1.00 0.00 C ATOM 154 CZ PHE A 10 27.819 14.939 20.476 1.00 0.00 C ATOM 0 H PHE A 10 26.632 8.552 21.618 1.00 0.00 H new ATOM 0 HA PHE A 10 25.699 10.636 20.005 1.00 0.00 H new ATOM 0 HB2 PHE A 10 27.574 10.385 21.904 1.00 0.00 H new ATOM 0 HB3 PHE A 10 28.637 10.233 20.519 1.00 0.00 H new ATOM 0 HD1 PHE A 10 25.639 12.425 21.190 1.00 0.00 H new ATOM 0 HD2 PHE A 10 29.818 12.197 20.222 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.723 14.893 20.972 1.00 0.00 H new ATOM 0 HE2 PHE A 10 29.902 14.665 20.007 1.00 0.00 H new ATOM 0 HZ PHE A 10 27.857 16.014 20.383 1.00 0.00 H new ATOM 164 N PRO A 11 26.764 10.529 17.664 1.00 0.00 N ATOM 165 CA PRO A 11 27.086 10.226 16.227 1.00 0.00 C ATOM 166 C PRO A 11 28.546 9.860 15.884 1.00 0.00 C ATOM 167 O PRO A 11 28.740 9.116 14.914 1.00 0.00 O ATOM 168 CB PRO A 11 26.692 11.500 15.469 1.00 0.00 C ATOM 169 CG PRO A 11 25.767 12.245 16.365 1.00 0.00 C ATOM 170 CD PRO A 11 26.156 11.872 17.792 1.00 0.00 C ATOM 0 HA PRO A 11 26.545 9.320 15.954 1.00 0.00 H new ATOM 0 HB2 PRO A 11 27.571 12.099 15.231 1.00 0.00 H new ATOM 0 HB3 PRO A 11 26.207 11.257 14.524 1.00 0.00 H new ATOM 0 HG2 PRO A 11 25.855 13.320 16.207 1.00 0.00 H new ATOM 0 HG3 PRO A 11 24.730 11.977 16.162 1.00 0.00 H new ATOM 0 HD2 PRO A 11 26.860 12.589 18.213 1.00 0.00 H new ATOM 0 HD3 PRO A 11 25.287 11.855 18.450 1.00 0.00 H new ATOM 178 N PRO A 12 29.571 10.334 16.579 1.00 0.00 N ATOM 179 CA PRO A 12 30.978 9.976 16.197 1.00 0.00 C ATOM 180 C PRO A 12 31.211 8.468 16.167 1.00 0.00 C ATOM 181 O PRO A 12 32.001 7.978 15.355 1.00 0.00 O ATOM 182 CB PRO A 12 31.844 10.637 17.271 1.00 0.00 C ATOM 183 CG PRO A 12 31.026 11.765 17.790 1.00 0.00 C ATOM 184 CD PRO A 12 29.572 11.311 17.686 1.00 0.00 C ATOM 0 HA PRO A 12 31.213 10.318 15.189 1.00 0.00 H new ATOM 0 HB2 PRO A 12 32.093 9.933 18.065 1.00 0.00 H new ATOM 0 HB3 PRO A 12 32.786 10.993 16.854 1.00 0.00 H new ATOM 0 HG2 PRO A 12 31.290 11.996 18.822 1.00 0.00 H new ATOM 0 HG3 PRO A 12 31.195 12.670 17.207 1.00 0.00 H new ATOM 0 HD2 PRO A 12 29.230 10.858 18.616 1.00 0.00 H new ATOM 0 HD3 PRO A 12 28.908 12.150 17.477 1.00 0.00 H new ATOM 192 N THR A 13 30.507 7.721 17.019 1.00 0.00 N ATOM 193 CA THR A 13 30.623 6.264 16.982 1.00 0.00 C ATOM 194 C THR A 13 30.203 5.719 15.615 1.00 0.00 C ATOM 195 O THR A 13 30.809 4.778 15.091 1.00 0.00 O ATOM 196 CB THR A 13 29.753 5.645 18.078 1.00 0.00 C ATOM 197 OG1 THR A 13 28.393 5.980 17.845 1.00 0.00 O ATOM 198 CG2 THR A 13 30.192 6.180 19.443 1.00 0.00 C ATOM 0 H THR A 13 29.868 8.088 17.724 1.00 0.00 H new ATOM 0 HA THR A 13 31.666 5.997 17.153 1.00 0.00 H new ATOM 0 HB THR A 13 29.865 4.561 18.065 1.00 0.00 H new ATOM 0 HG1 THR A 13 28.244 6.922 18.072 1.00 0.00 H new ATOM 0 HG21 THR A 13 29.572 5.739 20.223 1.00 0.00 H new ATOM 0 HG22 THR A 13 31.236 5.919 19.618 1.00 0.00 H new ATOM 0 HG23 THR A 13 30.081 7.264 19.462 1.00 0.00 H new ATOM 206 N SER A 14 29.199 6.349 15.002 1.00 0.00 N ATOM 207 CA SER A 14 28.818 5.987 13.641 1.00 0.00 C ATOM 208 C SER A 14 29.981 6.209 12.676 1.00 0.00 C ATOM 209 O SER A 14 30.205 5.410 11.763 1.00 0.00 O ATOM 210 CB SER A 14 27.618 6.827 13.201 1.00 0.00 C ATOM 211 OG SER A 14 27.138 6.336 11.956 1.00 0.00 O ATOM 0 H SER A 14 28.646 7.098 15.419 1.00 0.00 H new ATOM 0 HA SER A 14 28.551 4.930 13.626 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.830 6.780 13.953 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.906 7.874 13.106 1.00 0.00 H new ATOM 0 HG SER A 14 26.368 6.869 11.669 1.00 0.00 H new ATOM 217 N ILE A 15 30.745 7.279 12.897 1.00 0.00 N ATOM 218 CA ILE A 15 31.918 7.526 12.059 1.00 0.00 C ATOM 219 C ILE A 15 32.904 6.359 12.145 1.00 0.00 C ATOM 220 O ILE A 15 33.594 6.050 11.170 1.00 0.00 O ATOM 221 CB ILE A 15 32.615 8.831 12.464 1.00 0.00 C ATOM 222 CG1 ILE A 15 31.615 9.999 12.488 1.00 0.00 C ATOM 223 CG2 ILE A 15 33.733 9.140 11.466 1.00 0.00 C ATOM 224 CD1 ILE A 15 30.944 10.191 11.121 1.00 0.00 C ATOM 0 H ILE A 15 30.580 7.971 13.628 1.00 0.00 H new ATOM 0 HA ILE A 15 31.576 7.619 11.028 1.00 0.00 H new ATOM 0 HB ILE A 15 33.030 8.708 13.464 1.00 0.00 H new ATOM 0 HG12 ILE A 15 30.854 9.812 13.245 1.00 0.00 H new ATOM 0 HG13 ILE A 15 32.131 10.916 12.774 1.00 0.00 H new ATOM 0 HG21 ILE A 15 34.230 10.067 11.752 1.00 0.00 H new ATOM 0 HG22 ILE A 15 34.457 8.325 11.467 1.00 0.00 H new ATOM 0 HG23 ILE A 15 33.310 9.248 10.467 1.00 0.00 H new ATOM 0 HD11 ILE A 15 30.243 11.024 11.173 1.00 0.00 H new ATOM 0 HD12 ILE A 15 31.704 10.403 10.369 1.00 0.00 H new ATOM 0 HD13 ILE A 15 30.407 9.282 10.848 1.00 0.00 H new ATOM 236 N LEU A 16 32.966 5.694 13.303 1.00 0.00 N ATOM 237 CA LEU A 16 33.803 4.499 13.415 1.00 0.00 C ATOM 238 C LEU A 16 33.355 3.433 12.413 1.00 0.00 C ATOM 239 O LEU A 16 34.182 2.732 11.820 1.00 0.00 O ATOM 240 CB LEU A 16 33.736 3.929 14.834 1.00 0.00 C ATOM 241 CG LEU A 16 34.759 2.801 14.983 1.00 0.00 C ATOM 242 CD1 LEU A 16 36.172 3.384 14.964 1.00 0.00 C ATOM 243 CD2 LEU A 16 34.527 2.078 16.313 1.00 0.00 C ATOM 0 H LEU A 16 32.463 5.953 14.151 1.00 0.00 H new ATOM 0 HA LEU A 16 34.831 4.785 13.194 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.937 4.715 15.562 1.00 0.00 H new ATOM 0 HB3 LEU A 16 32.733 3.554 15.039 1.00 0.00 H new ATOM 0 HG LEU A 16 34.646 2.098 14.158 1.00 0.00 H new ATOM 0 HD11 LEU A 16 36.899 2.579 15.070 1.00 0.00 H new ATOM 0 HD12 LEU A 16 36.339 3.902 14.020 1.00 0.00 H new ATOM 0 HD13 LEU A 16 36.286 4.088 15.789 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.255 1.274 16.422 1.00 0.00 H new ATOM 0 HD22 LEU A 16 34.641 2.784 17.136 1.00 0.00 H new ATOM 0 HD23 LEU A 16 33.520 1.661 16.330 1.00 0.00 H new ATOM 255 N LEU A 17 32.044 3.346 12.176 1.00 0.00 N ATOM 256 CA LEU A 17 31.552 2.469 11.111 1.00 0.00 C ATOM 257 C LEU A 17 32.129 2.882 9.753 1.00 0.00 C ATOM 258 O LEU A 17 32.410 2.038 8.897 1.00 0.00 O ATOM 259 CB LEU A 17 30.022 2.496 11.048 1.00 0.00 C ATOM 260 CG LEU A 17 29.528 1.400 10.103 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.529 0.052 10.829 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.106 1.729 9.641 1.00 0.00 C ATOM 0 H LEU A 17 31.324 3.854 12.689 1.00 0.00 H new ATOM 0 HA LEU A 17 31.880 1.455 11.340 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.604 2.347 12.044 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.679 3.471 10.701 1.00 0.00 H new ATOM 0 HG LEU A 17 30.190 1.344 9.239 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.176 -0.726 10.152 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.541 -0.184 11.157 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.870 0.105 11.696 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.753 0.948 8.967 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.446 1.787 10.507 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.105 2.686 9.120 1.00 0.00 H new ATOM 274 N LEU A 18 32.341 4.186 9.567 1.00 0.00 N ATOM 275 CA LEU A 18 32.982 4.670 8.346 1.00 0.00 C ATOM 276 C LEU A 18 34.378 4.061 8.192 1.00 0.00 C ATOM 277 O LEU A 18 34.809 3.744 7.081 1.00 0.00 O ATOM 278 CB LEU A 18 33.075 6.204 8.404 1.00 0.00 C ATOM 279 CG LEU A 18 33.010 6.853 7.013 1.00 0.00 C ATOM 280 CD1 LEU A 18 34.101 6.294 6.096 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.630 6.617 6.390 1.00 0.00 C ATOM 0 H LEU A 18 32.083 4.914 10.234 1.00 0.00 H new ATOM 0 HA LEU A 18 32.386 4.370 7.484 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.263 6.590 9.019 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.007 6.490 8.891 1.00 0.00 H new ATOM 0 HG LEU A 18 33.176 7.924 7.127 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.033 6.770 5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.080 6.496 6.530 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.968 5.218 5.986 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.592 7.080 5.404 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.452 5.546 6.295 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.863 7.057 7.027 1.00 0.00 H new ATOM 293 N LEU A 19 35.067 3.838 9.314 1.00 0.00 N ATOM 294 CA LEU A 19 36.360 3.151 9.263 1.00 0.00 C ATOM 295 C LEU A 19 36.217 1.753 8.657 1.00 0.00 C ATOM 296 O LEU A 19 37.105 1.276 7.943 1.00 0.00 O ATOM 297 CB LEU A 19 36.967 3.037 10.664 1.00 0.00 C ATOM 298 CG LEU A 19 38.395 2.497 10.559 1.00 0.00 C ATOM 299 CD1 LEU A 19 39.303 3.561 9.942 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.906 2.136 11.955 1.00 0.00 C ATOM 0 H LEU A 19 34.761 4.115 10.247 1.00 0.00 H new ATOM 0 HA LEU A 19 37.021 3.743 8.631 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.971 4.012 11.151 1.00 0.00 H new ATOM 0 HB3 LEU A 19 36.361 2.374 11.282 1.00 0.00 H new ATOM 0 HG LEU A 19 38.401 1.608 9.928 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.319 3.174 9.868 1.00 0.00 H new ATOM 0 HD12 LEU A 19 38.939 3.817 8.947 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.299 4.452 10.570 1.00 0.00 H new ATOM 0 HD21 LEU A 19 39.923 1.751 11.882 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.899 3.025 12.586 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.261 1.375 12.393 1.00 0.00 H new ATOM 312 N ALA A 20 35.074 1.112 8.905 1.00 0.00 N ATOM 313 CA ALA A 20 34.804 -0.180 8.278 1.00 0.00 C ATOM 314 C ALA A 20 34.789 -0.046 6.755 1.00 0.00 C ATOM 315 O ALA A 20 35.317 -0.894 6.027 1.00 0.00 O ATOM 316 CB ALA A 20 33.454 -0.719 8.758 1.00 0.00 C ATOM 0 H ALA A 20 34.337 1.456 9.520 1.00 0.00 H new ATOM 0 HA ALA A 20 35.595 -0.874 8.562 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.259 -1.682 8.287 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.476 -0.842 9.841 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.665 -0.017 8.488 1.00 0.00 H new ATOM 322 N CYS A 21 34.220 1.057 6.273 1.00 0.00 N ATOM 323 CA CYS A 21 34.228 1.323 4.836 1.00 0.00 C ATOM 324 C CYS A 21 35.661 1.426 4.312 1.00 0.00 C ATOM 325 O CYS A 21 35.956 0.994 3.196 1.00 0.00 O ATOM 326 CB CYS A 21 33.474 2.618 4.529 1.00 0.00 C ATOM 327 SG CYS A 21 31.819 2.552 5.260 1.00 0.00 S ATOM 0 H CYS A 21 33.757 1.767 6.841 1.00 0.00 H new ATOM 0 HA CYS A 21 33.730 0.492 4.337 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.023 3.472 4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.400 2.760 3.451 1.00 0.00 H new ATOM 0 HG CYS A 21 31.184 3.656 4.998 1.00 0.00 H new ATOM 333 N ILE A 22 36.562 1.981 5.125 1.00 0.00 N ATOM 334 CA ILE A 22 37.963 2.068 4.715 1.00 0.00 C ATOM 335 C ILE A 22 38.530 0.676 4.434 1.00 0.00 C ATOM 336 O ILE A 22 39.362 0.509 3.538 1.00 0.00 O ATOM 337 CB ILE A 22 38.799 2.761 5.801 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.192 4.125 6.168 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.233 2.959 5.303 1.00 0.00 C ATOM 340 CD1 ILE A 22 38.097 5.045 4.945 1.00 0.00 C ATOM 0 H ILE A 22 36.355 2.367 6.046 1.00 0.00 H new ATOM 0 HA ILE A 22 38.012 2.658 3.800 1.00 0.00 H new ATOM 0 HB ILE A 22 38.802 2.129 6.689 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.199 3.980 6.593 1.00 0.00 H new ATOM 0 HG13 ILE A 22 38.802 4.601 6.936 1.00 0.00 H new ATOM 0 HG21 ILE A 22 40.822 3.451 6.077 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.675 1.990 5.072 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.224 3.577 4.405 1.00 0.00 H new ATOM 0 HD11 ILE A 22 37.664 6.000 5.241 1.00 0.00 H new ATOM 0 HD12 ILE A 22 39.094 5.210 4.536 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.466 4.580 4.188 1.00 0.00 H new ATOM 352 N PHE A 23 38.059 -0.335 5.171 1.00 0.00 N ATOM 353 CA PHE A 23 38.462 -1.707 4.858 1.00 0.00 C ATOM 354 C PHE A 23 38.073 -2.079 3.428 1.00 0.00 C ATOM 355 O PHE A 23 38.818 -2.783 2.735 1.00 0.00 O ATOM 356 CB PHE A 23 37.812 -2.692 5.831 1.00 0.00 C ATOM 357 CG PHE A 23 38.296 -4.113 5.653 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.478 -4.534 6.274 1.00 0.00 C ATOM 359 CD2 PHE A 23 37.562 -5.009 4.865 1.00 0.00 C ATOM 360 CE1 PHE A 23 39.926 -5.850 6.107 1.00 0.00 C ATOM 361 CE2 PHE A 23 38.010 -6.324 4.699 1.00 0.00 C ATOM 362 CZ PHE A 23 39.191 -6.745 5.321 1.00 0.00 C ATOM 0 H PHE A 23 37.421 -0.236 5.961 1.00 0.00 H new ATOM 0 HA PHE A 23 39.546 -1.764 4.956 1.00 0.00 H new ATOM 0 HB2 PHE A 23 38.016 -2.371 6.853 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.731 -2.664 5.698 1.00 0.00 H new ATOM 0 HD1 PHE A 23 40.044 -3.844 6.882 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.650 -4.685 4.386 1.00 0.00 H new ATOM 0 HE1 PHE A 23 40.839 -6.174 6.585 1.00 0.00 H new ATOM 0 HE2 PHE A 23 37.444 -7.014 4.091 1.00 0.00 H new ATOM 0 HZ PHE A 23 39.535 -7.761 5.194 1.00 0.00 H new ATOM 372 N LEU A 24 36.925 -1.576 2.964 1.00 0.00 N ATOM 373 CA LEU A 24 36.551 -1.789 1.564 1.00 0.00 C ATOM 374 C LEU A 24 37.591 -1.194 0.614 1.00 0.00 C ATOM 375 O LEU A 24 37.853 -1.754 -0.454 1.00 0.00 O ATOM 376 CB LEU A 24 35.175 -1.190 1.255 1.00 0.00 C ATOM 377 CG LEU A 24 34.131 -1.734 2.236 1.00 0.00 C ATOM 378 CD1 LEU A 24 32.784 -1.062 1.960 1.00 0.00 C ATOM 379 CD2 LEU A 24 33.984 -3.247 2.051 1.00 0.00 C ATOM 0 H LEU A 24 36.259 -1.036 3.516 1.00 0.00 H new ATOM 0 HA LEU A 24 36.507 -2.867 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.219 -0.103 1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 24 34.886 -1.432 0.232 1.00 0.00 H new ATOM 0 HG LEU A 24 34.451 -1.524 3.257 1.00 0.00 H new ATOM 0 HD11 LEU A 24 32.037 -1.445 2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 24 32.882 0.016 2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 24 32.473 -1.277 0.938 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.241 -3.629 2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 24 33.665 -3.459 1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 24 34.942 -3.731 2.240 1.00 0.00 H new ATOM 391 N ILE A 25 38.210 -0.078 1.009 1.00 0.00 N ATOM 392 CA ILE A 25 39.305 0.477 0.208 1.00 0.00 C ATOM 393 C ILE A 25 40.450 -0.533 0.075 1.00 0.00 C ATOM 394 O ILE A 25 41.153 -0.550 -0.938 1.00 0.00 O ATOM 395 CB ILE A 25 39.829 1.791 0.803 1.00 0.00 C ATOM 396 CG1 ILE A 25 38.666 2.776 0.976 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.859 2.403 -0.151 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.153 4.042 1.688 1.00 0.00 C ATOM 0 H ILE A 25 37.981 0.446 1.853 1.00 0.00 H new ATOM 0 HA ILE A 25 38.905 0.689 -0.784 1.00 0.00 H new ATOM 0 HB ILE A 25 40.289 1.591 1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.249 3.034 0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 25 37.866 2.310 1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.234 3.337 0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.688 1.708 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.390 2.601 -1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.321 4.736 1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.548 3.778 2.669 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.937 4.514 1.096 1.00 0.00 H new ATOM 410 N ALA A 26 40.637 -1.387 1.082 1.00 0.00 N ATOM 411 CA ALA A 26 41.620 -2.459 0.959 1.00 0.00 C ATOM 412 C ALA A 26 41.274 -3.361 -0.223 1.00 0.00 C ATOM 413 O ALA A 26 42.152 -3.753 -0.999 1.00 0.00 O ATOM 414 CB ALA A 26 41.649 -3.288 2.246 1.00 0.00 C ATOM 0 H ALA A 26 40.134 -1.359 1.969 1.00 0.00 H new ATOM 0 HA ALA A 26 42.602 -2.016 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.385 -4.086 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.919 -2.647 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.664 -3.721 2.422 1.00 0.00 H new ATOM 420 N ILE A 27 39.984 -3.657 -0.386 1.00 0.00 N ATOM 421 CA ILE A 27 39.558 -4.465 -1.528 1.00 0.00 C ATOM 422 C ILE A 27 39.925 -3.780 -2.848 1.00 0.00 C ATOM 423 O ILE A 27 40.301 -4.447 -3.818 1.00 0.00 O ATOM 424 CB ILE A 27 38.045 -4.724 -1.458 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.716 -5.428 -0.134 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.615 -5.624 -2.622 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.199 -5.532 0.073 1.00 0.00 C ATOM 0 H ILE A 27 39.235 -3.359 0.239 1.00 0.00 H new ATOM 0 HA ILE A 27 40.080 -5.421 -1.487 1.00 0.00 H new ATOM 0 HB ILE A 27 37.514 -3.774 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.156 -6.425 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.163 -4.879 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.541 -5.803 -2.566 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.852 -5.135 -3.567 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.145 -6.574 -2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 27 35.994 -6.035 1.018 1.00 0.00 H new ATOM 0 HD12 ILE A 27 35.765 -4.532 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.759 -6.103 -0.744 1.00 0.00 H new ATOM 439 N LEU A 28 39.853 -2.447 -2.879 1.00 0.00 N ATOM 440 CA LEU A 28 40.306 -1.717 -4.067 1.00 0.00 C ATOM 441 C LEU A 28 41.788 -1.977 -4.343 1.00 0.00 C ATOM 442 O LEU A 28 42.218 -2.003 -5.497 1.00 0.00 O ATOM 443 CB LEU A 28 40.052 -0.204 -3.939 1.00 0.00 C ATOM 444 CG LEU A 28 38.605 0.178 -4.299 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.346 -0.072 -5.786 1.00 0.00 C ATOM 446 CD2 LEU A 28 37.598 -0.620 -3.460 1.00 0.00 C ATOM 0 H LEU A 28 39.497 -1.865 -2.121 1.00 0.00 H new ATOM 0 HA LEU A 28 39.722 -2.089 -4.909 1.00 0.00 H new ATOM 0 HB2 LEU A 28 40.266 0.113 -2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.740 0.334 -4.591 1.00 0.00 H new ATOM 0 HG LEU A 28 38.475 1.238 -4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 28 37.319 0.202 -6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.032 0.531 -6.381 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.502 -1.127 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 28 36.584 -0.330 -3.735 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.733 -1.686 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 28 37.760 -0.412 -2.402 1.00 0.00 H new ATOM 458 N ALA A 29 42.568 -2.206 -3.286 1.00 0.00 N ATOM 459 CA ALA A 29 43.970 -2.579 -3.464 1.00 0.00 C ATOM 460 C ALA A 29 44.088 -3.873 -4.267 1.00 0.00 C ATOM 461 O ALA A 29 44.977 -4.018 -5.109 1.00 0.00 O ATOM 462 CB ALA A 29 44.632 -2.766 -2.096 1.00 0.00 C ATOM 0 H ALA A 29 42.260 -2.141 -2.316 1.00 0.00 H new ATOM 0 HA ALA A 29 44.472 -1.781 -4.011 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.677 -3.044 -2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.575 -1.834 -1.534 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.116 -3.553 -1.547 1.00 0.00 H new ATOM 468 N ALA A 30 43.156 -4.797 -4.037 1.00 0.00 N ATOM 469 CA ALA A 30 43.129 -6.030 -4.821 1.00 0.00 C ATOM 470 C ALA A 30 42.948 -5.718 -6.306 1.00 0.00 C ATOM 471 O ALA A 30 43.581 -6.336 -7.168 1.00 0.00 O ATOM 472 CB ALA A 30 41.984 -6.924 -4.345 1.00 0.00 C ATOM 0 H ALA A 30 42.425 -4.719 -3.330 1.00 0.00 H new ATOM 0 HA ALA A 30 44.078 -6.548 -4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.970 -7.841 -4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.128 -7.170 -3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.037 -6.399 -4.469 1.00 0.00 H new ATOM 478 N SER A 31 42.115 -4.723 -6.603 1.00 0.00 N ATOM 479 CA SER A 31 41.971 -4.272 -7.988 1.00 0.00 C ATOM 480 C SER A 31 43.311 -3.791 -8.547 1.00 0.00 C ATOM 481 O SER A 31 43.617 -4.002 -9.724 1.00 0.00 O ATOM 482 CB SER A 31 40.942 -3.145 -8.080 1.00 0.00 C ATOM 483 OG SER A 31 39.744 -3.546 -7.428 1.00 0.00 O ATOM 0 H SER A 31 41.542 -4.223 -5.923 1.00 0.00 H new ATOM 0 HA SER A 31 41.627 -5.119 -8.581 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.335 -2.240 -7.618 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.739 -2.907 -9.124 1.00 0.00 H new ATOM 0 HG SER A 31 39.084 -2.824 -7.484 1.00 0.00 H new ATOM 489 N ALA A 32 44.136 -3.180 -7.696 1.00 0.00 N ATOM 490 CA ALA A 32 45.468 -2.764 -8.125 1.00 0.00 C ATOM 491 C ALA A 32 46.286 -3.967 -8.591 1.00 0.00 C ATOM 492 O ALA A 32 47.065 -3.868 -9.544 1.00 0.00 O ATOM 493 CB ALA A 32 46.193 -2.068 -6.972 1.00 0.00 C ATOM 0 H ALA A 32 43.910 -2.966 -6.725 1.00 0.00 H new ATOM 0 HA ALA A 32 45.359 -2.071 -8.959 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.186 -1.760 -7.299 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.625 -1.191 -6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.285 -2.756 -6.132 1.00 0.00 H new ATOM 499 N LEU A 33 46.109 -5.108 -7.921 1.00 0.00 N ATOM 500 CA LEU A 33 46.791 -6.323 -8.358 1.00 0.00 C ATOM 501 C LEU A 33 46.394 -6.686 -9.789 1.00 0.00 C ATOM 502 O LEU A 33 47.222 -7.174 -10.563 1.00 0.00 O ATOM 503 CB LEU A 33 46.459 -7.489 -7.421 1.00 0.00 C ATOM 504 CG LEU A 33 46.829 -7.129 -5.978 1.00 0.00 C ATOM 505 CD1 LEU A 33 46.420 -8.275 -5.050 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.341 -6.911 -5.866 1.00 0.00 C ATOM 0 H LEU A 33 45.517 -5.214 -7.097 1.00 0.00 H new ATOM 0 HA LEU A 33 47.864 -6.134 -8.329 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.397 -7.725 -7.484 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.002 -8.381 -7.732 1.00 0.00 H new ATOM 0 HG LEU A 33 46.309 -6.214 -5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 33 46.682 -8.022 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 33 45.344 -8.435 -5.122 1.00 0.00 H new ATOM 0 HD13 LEU A 33 46.942 -9.185 -5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.597 -6.655 -4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.863 -7.824 -6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.641 -6.098 -6.527 1.00 0.00 H new ATOM 518 N TRP A 34 45.137 -6.418 -10.156 1.00 0.00 N ATOM 519 CA TRP A 34 44.732 -6.586 -11.556 1.00 0.00 C ATOM 520 C TRP A 34 45.571 -5.704 -12.485 1.00 0.00 C ATOM 521 O TRP A 34 45.882 -6.084 -13.616 1.00 0.00 O ATOM 522 CB TRP A 34 43.253 -6.245 -11.744 1.00 0.00 C ATOM 523 CG TRP A 34 42.719 -6.658 -13.079 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.506 -5.823 -14.121 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.329 -7.988 -13.532 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.008 -6.552 -15.184 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.881 -7.892 -14.872 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.321 -9.252 -12.920 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.439 -9.014 -15.577 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.878 -10.381 -13.625 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.438 -10.264 -14.950 1.00 0.00 C ATOM 0 H TRP A 34 44.403 -6.094 -9.527 1.00 0.00 H new ATOM 0 HA TRP A 34 44.896 -7.632 -11.813 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.672 -6.732 -10.961 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.116 -5.171 -11.621 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.694 -4.760 -14.122 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.764 -6.150 -16.089 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.658 -9.356 -11.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.101 -8.917 -16.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.876 -11.347 -13.143 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.099 -11.138 -15.486 1.00 0.00 H new ATOM 542 N ALA A 35 45.988 -4.543 -11.980 1.00 0.00 N ATOM 543 CA ALA A 35 46.911 -3.693 -12.730 1.00 0.00 C ATOM 544 C ALA A 35 48.228 -4.421 -12.989 1.00 0.00 C ATOM 545 O ALA A 35 48.846 -4.249 -14.039 1.00 0.00 O ATOM 546 CB ALA A 35 47.185 -2.403 -11.955 1.00 0.00 C ATOM 0 H ALA A 35 45.707 -4.175 -11.071 1.00 0.00 H new ATOM 0 HA ALA A 35 46.449 -3.451 -13.687 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.874 -1.777 -12.522 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.249 -1.866 -11.801 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.628 -2.646 -10.989 1.00 0.00 H new ATOM 552 N ALA A 36 48.657 -5.231 -12.024 1.00 0.00 N ATOM 553 CA ALA A 36 49.832 -6.074 -12.223 1.00 0.00 C ATOM 554 C ALA A 36 49.628 -7.045 -13.386 1.00 0.00 C ATOM 555 O ALA A 36 50.570 -7.357 -14.112 1.00 0.00 O ATOM 556 CB ALA A 36 50.117 -6.869 -10.948 1.00 0.00 C ATOM 0 H ALA A 36 48.216 -5.321 -11.109 1.00 0.00 H new ATOM 0 HA ALA A 36 50.676 -5.426 -12.458 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.995 -7.497 -11.100 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.302 -6.180 -10.124 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.258 -7.497 -10.711 1.00 0.00 H new ATOM 562 N ALA A 37 48.399 -7.534 -13.549 1.00 0.00 N ATOM 563 CA ALA A 37 48.076 -8.395 -14.685 1.00 0.00 C ATOM 564 C ALA A 37 48.303 -7.688 -16.021 1.00 0.00 C ATOM 565 O ALA A 37 48.697 -8.314 -17.005 1.00 0.00 O ATOM 566 CB ALA A 37 46.615 -8.841 -14.596 1.00 0.00 C ATOM 0 H ALA A 37 47.619 -7.351 -12.917 1.00 0.00 H new ATOM 0 HA ALA A 37 48.740 -9.258 -14.641 1.00 0.00 H new ATOM 0 HB1 ALA A 37 46.378 -9.483 -15.445 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.459 -9.393 -13.669 1.00 0.00 H new ATOM 0 HB3 ALA A 37 45.966 -7.966 -14.611 1.00 0.00 H new ATOM 572 N TRP A 38 48.056 -6.380 -16.049 1.00 0.00 N ATOM 573 CA TRP A 38 48.305 -5.590 -17.255 1.00 0.00 C ATOM 574 C TRP A 38 49.757 -5.689 -17.727 1.00 0.00 C ATOM 575 O TRP A 38 50.035 -5.514 -18.914 1.00 0.00 O ATOM 576 CB TRP A 38 47.965 -4.122 -16.996 1.00 0.00 C ATOM 577 CG TRP A 38 48.006 -3.270 -18.226 1.00 0.00 C ATOM 578 CD1 TRP A 38 47.030 -3.204 -19.160 1.00 0.00 C ATOM 579 CD2 TRP A 38 49.054 -2.354 -18.664 1.00 0.00 C ATOM 580 NE1 TRP A 38 47.410 -2.311 -20.143 1.00 0.00 N ATOM 581 CE2 TRP A 38 48.650 -1.761 -19.885 1.00 0.00 C ATOM 582 CE3 TRP A 38 50.301 -1.989 -18.131 1.00 0.00 C ATOM 583 CZ2 TRP A 38 49.456 -0.832 -20.549 1.00 0.00 C ATOM 584 CZ3 TRP A 38 51.114 -1.057 -18.795 1.00 0.00 C ATOM 585 CH2 TRP A 38 50.694 -0.481 -20.001 1.00 0.00 C ATOM 0 H TRP A 38 47.688 -5.848 -15.260 1.00 0.00 H new ATOM 0 HA TRP A 38 47.668 -5.997 -18.040 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.970 -4.061 -16.555 1.00 0.00 H new ATOM 0 HB3 TRP A 38 48.664 -3.720 -16.263 1.00 0.00 H new ATOM 0 HD1 TRP A 38 46.104 -3.759 -19.140 1.00 0.00 H new ATOM 0 HE1 TRP A 38 46.843 -2.085 -20.960 1.00 0.00 H new ATOM 0 HE3 TRP A 38 50.637 -2.429 -17.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 49.126 -0.389 -21.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 52.070 -0.782 -18.373 1.00 0.00 H new ATOM 0 HH2 TRP A 38 51.326 0.234 -20.507 1.00 0.00 H new ATOM 596 N HIS A 39 50.680 -5.970 -16.810 1.00 0.00 N ATOM 597 CA HIS A 39 52.097 -6.001 -17.155 1.00 0.00 C ATOM 598 C HIS A 39 52.359 -6.993 -18.283 1.00 0.00 C ATOM 599 O HIS A 39 51.772 -8.074 -18.323 1.00 0.00 O ATOM 600 CB HIS A 39 52.902 -6.407 -15.919 1.00 0.00 C ATOM 601 CG HIS A 39 54.390 -6.371 -16.125 1.00 0.00 C ATOM 602 ND1 HIS A 39 55.067 -5.195 -16.398 1.00 0.00 N ATOM 603 CD2 HIS A 39 55.347 -7.357 -16.090 1.00 0.00 C ATOM 604 CE1 HIS A 39 56.372 -5.496 -16.514 1.00 0.00 C ATOM 605 NE2 HIS A 39 56.599 -6.800 -16.335 1.00 0.00 N ATOM 0 H HIS A 39 50.474 -6.177 -15.833 1.00 0.00 H new ATOM 0 HA HIS A 39 52.400 -5.010 -17.493 1.00 0.00 H new ATOM 0 HB2 HIS A 39 52.643 -5.743 -15.094 1.00 0.00 H new ATOM 0 HB3 HIS A 39 52.610 -7.414 -15.622 1.00 0.00 H new ATOM 0 HD2 HIS A 39 55.157 -8.403 -15.901 1.00 0.00 H new ATOM 0 HE1 HIS A 39 57.144 -4.771 -16.726 1.00 0.00 H new ATOM 0 HE2 HIS A 39 57.496 -7.284 -16.370 1.00 0.00 H new ATOM 613 N GLY A 40 53.243 -6.614 -19.202 1.00 0.00 N ATOM 614 CA GLY A 40 53.690 -7.530 -20.246 1.00 0.00 C ATOM 615 C GLY A 40 54.462 -8.696 -19.641 1.00 0.00 C ATOM 616 O GLY A 40 55.187 -8.515 -18.662 1.00 0.00 O ATOM 0 H GLY A 40 53.661 -5.685 -19.245 1.00 0.00 H new ATOM 0 HA2 GLY A 40 52.830 -7.905 -20.801 1.00 0.00 H new ATOM 0 HA3 GLY A 40 54.322 -6.999 -20.958 1.00 0.00 H new ATOM 620 N GLN A 41 54.311 -9.886 -20.217 1.00 0.00 N ATOM 621 CA GLN A 41 55.106 -11.029 -19.769 1.00 0.00 C ATOM 622 C GLN A 41 56.610 -10.741 -19.872 1.00 0.00 C ATOM 623 O GLN A 41 57.402 -11.291 -19.106 1.00 0.00 O ATOM 624 CB GLN A 41 54.767 -12.260 -20.612 1.00 0.00 C ATOM 625 CG GLN A 41 53.310 -12.660 -20.368 1.00 0.00 C ATOM 626 CD GLN A 41 52.919 -13.837 -21.259 1.00 0.00 C ATOM 627 OE1 GLN A 41 53.586 -14.122 -22.254 1.00 0.00 O ATOM 628 NE2 GLN A 41 51.866 -14.546 -20.955 1.00 0.00 N ATOM 0 H GLN A 41 53.661 -10.084 -20.978 1.00 0.00 H new ATOM 0 HA GLN A 41 54.863 -11.215 -18.723 1.00 0.00 H new ATOM 0 HB2 GLN A 41 54.924 -12.045 -21.669 1.00 0.00 H new ATOM 0 HB3 GLN A 41 55.430 -13.085 -20.353 1.00 0.00 H new ATOM 0 HG2 GLN A 41 53.171 -12.928 -19.321 1.00 0.00 H new ATOM 0 HG3 GLN A 41 52.656 -11.812 -20.569 1.00 0.00 H new ATOM 0 HE21 GLN A 41 51.313 -14.310 -20.131 1.00 0.00 H new ATOM 0 HE22 GLN A 41 51.596 -15.336 -21.542 1.00 0.00 H new ATOM 637 N LYS A 42 57.000 -9.885 -20.818 1.00 0.00 N ATOM 638 CA LYS A 42 58.384 -9.434 -20.924 1.00 0.00 C ATOM 639 C LYS A 42 58.829 -8.770 -19.618 1.00 0.00 C ATOM 640 O LYS A 42 58.002 -8.143 -18.953 1.00 0.00 O ATOM 641 CB LYS A 42 58.521 -8.427 -22.066 1.00 0.00 C ATOM 642 CG LYS A 42 58.501 -9.156 -23.411 1.00 0.00 C ATOM 643 CD LYS A 42 58.470 -8.126 -24.541 1.00 0.00 C ATOM 644 CE LYS A 42 58.653 -8.828 -25.887 1.00 0.00 C ATOM 645 NZ LYS A 42 58.758 -7.806 -26.967 1.00 0.00 N ATOM 0 H LYS A 42 56.375 -9.491 -21.521 1.00 0.00 H new ATOM 0 HA LYS A 42 59.013 -10.302 -21.122 1.00 0.00 H new ATOM 0 HB2 LYS A 42 57.707 -7.703 -22.023 1.00 0.00 H new ATOM 0 HB3 LYS A 42 59.451 -7.868 -21.960 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.381 -9.792 -23.507 1.00 0.00 H new ATOM 0 HG3 LYS A 42 57.629 -9.807 -23.472 1.00 0.00 H new ATOM 0 HD2 LYS A 42 57.523 -7.586 -24.528 1.00 0.00 H new ATOM 0 HD3 LYS A 42 59.259 -7.388 -24.395 1.00 0.00 H new ATOM 0 HE2 LYS A 42 59.550 -9.447 -25.868 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.811 -9.493 -26.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 58.883 -8.281 -27.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.890 -7.234 -26.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 59.575 -7.189 -26.783 1.00 0.00 H new ATOM 659 N PRO A 43 60.081 -8.881 -19.223 1.00 0.00 N ATOM 660 CA PRO A 43 60.583 -8.135 -18.025 1.00 0.00 C ATOM 661 C PRO A 43 60.381 -6.620 -18.156 1.00 0.00 C ATOM 662 O PRO A 43 60.297 -5.911 -17.153 1.00 0.00 O ATOM 663 CB PRO A 43 62.073 -8.490 -17.942 1.00 0.00 C ATOM 664 CG PRO A 43 62.435 -9.035 -19.282 1.00 0.00 C ATOM 665 CD PRO A 43 61.165 -9.667 -19.842 1.00 0.00 C ATOM 0 HA PRO A 43 60.036 -8.415 -17.124 1.00 0.00 H new ATOM 0 HB2 PRO A 43 62.672 -7.611 -17.702 1.00 0.00 H new ATOM 0 HB3 PRO A 43 62.257 -9.225 -17.158 1.00 0.00 H new ATOM 0 HG2 PRO A 43 62.798 -8.244 -19.938 1.00 0.00 H new ATOM 0 HG3 PRO A 43 63.233 -9.773 -19.199 1.00 0.00 H new ATOM 0 HD2 PRO A 43 61.133 -9.606 -20.930 1.00 0.00 H new ATOM 0 HD3 PRO A 43 61.094 -10.723 -19.580 1.00 0.00 H new ATOM 673 N GLY A 44 60.304 -6.132 -19.394 1.00 0.00 N ATOM 674 CA GLY A 44 60.103 -4.709 -19.648 1.00 0.00 C ATOM 675 C GLY A 44 58.836 -4.199 -18.970 1.00 0.00 C ATOM 676 O GLY A 44 57.848 -4.923 -18.854 1.00 0.00 O ATOM 0 H GLY A 44 60.378 -6.703 -20.236 1.00 0.00 H new ATOM 0 HA2 GLY A 44 60.964 -4.147 -19.285 1.00 0.00 H new ATOM 0 HA3 GLY A 44 60.039 -4.535 -20.722 1.00 0.00 H new ATOM 680 N THR A 45 58.871 -2.943 -18.537 1.00 0.00 N ATOM 681 CA THR A 45 57.729 -2.339 -17.853 1.00 0.00 C ATOM 682 C THR A 45 56.449 -2.387 -18.695 1.00 0.00 C ATOM 683 O THR A 45 55.349 -2.343 -18.144 1.00 0.00 O ATOM 684 CB THR A 45 58.045 -0.883 -17.507 1.00 0.00 C ATOM 685 OG1 THR A 45 56.922 -0.296 -16.865 1.00 0.00 O ATOM 686 CG2 THR A 45 58.368 -0.107 -18.786 1.00 0.00 C ATOM 0 H THR A 45 59.674 -2.324 -18.646 1.00 0.00 H new ATOM 0 HA THR A 45 57.554 -2.920 -16.947 1.00 0.00 H new ATOM 0 HB THR A 45 58.906 -0.848 -16.839 1.00 0.00 H new ATOM 0 HG1 THR A 45 57.124 0.637 -16.641 1.00 0.00 H new ATOM 0 HG21 THR A 45 58.593 0.930 -18.536 1.00 0.00 H new ATOM 0 HG22 THR A 45 59.231 -0.557 -19.276 1.00 0.00 H new ATOM 0 HG23 THR A 45 57.511 -0.140 -19.458 1.00 0.00 H new ATOM 694 N HIS A 46 56.586 -2.463 -20.018 1.00 0.00 N ATOM 695 CA HIS A 46 55.423 -2.477 -20.900 1.00 0.00 C ATOM 696 C HIS A 46 54.570 -1.232 -20.678 1.00 0.00 C ATOM 697 O HIS A 46 53.768 -1.241 -19.758 1.00 0.00 O ATOM 698 CB HIS A 46 54.580 -3.731 -20.654 1.00 0.00 C ATOM 699 CG HIS A 46 53.357 -3.816 -21.529 1.00 0.00 C ATOM 700 ND1 HIS A 46 52.100 -3.451 -21.078 1.00 0.00 N ATOM 701 CD2 HIS A 46 53.187 -4.217 -22.831 1.00 0.00 C ATOM 702 CE1 HIS A 46 51.234 -3.637 -22.090 1.00 0.00 C ATOM 703 NE2 HIS A 46 51.844 -4.103 -23.184 1.00 0.00 N ATOM 704 OXT HIS A 46 54.730 -0.287 -21.433 1.00 0.00 O ATOM 0 H HIS A 46 57.484 -2.515 -20.499 1.00 0.00 H new ATOM 0 HA HIS A 46 55.777 -2.485 -21.931 1.00 0.00 H new ATOM 0 HB2 HIS A 46 55.198 -4.613 -20.821 1.00 0.00 H new ATOM 0 HB3 HIS A 46 54.271 -3.752 -19.609 1.00 0.00 H new ATOM 0 HD1 HIS A 46 51.872 -3.104 -20.146 1.00 0.00 H new ATOM 0 HD2 HIS A 46 53.974 -4.567 -23.482 1.00 0.00 H new ATOM 0 HE1 HIS A 46 50.175 -3.435 -22.026 1.00 0.00 H new TER 712 HIS A 46