USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 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+ 159:sc= -0.118 (180deg=-0.78) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.00395) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) 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 HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 45.874 17.026 -19.598 1.00 0.00 N ATOM 2 CA ARG A 1 44.520 16.557 -19.182 1.00 0.00 C ATOM 3 C ARG A 1 44.126 17.146 -17.823 1.00 0.00 C ATOM 4 O ARG A 1 43.392 16.517 -17.062 1.00 0.00 O ATOM 5 CB ARG A 1 44.525 15.023 -19.130 1.00 0.00 C ATOM 6 CG ARG A 1 45.508 14.531 -18.062 1.00 0.00 C ATOM 7 CD ARG A 1 45.646 13.010 -18.149 1.00 0.00 C ATOM 8 NE ARG A 1 46.488 12.518 -17.054 1.00 0.00 N ATOM 9 CZ ARG A 1 46.122 12.557 -15.764 1.00 0.00 C ATOM 10 NH1 ARG A 1 44.959 13.027 -15.380 1.00 0.00 N ATOM 11 NH2 ARG A 1 46.950 12.109 -14.860 1.00 0.00 N ATOM 0 H1 ARG A 1 46.266 16.371 -20.304 1.00 0.00 H new ATOM 0 H2 ARG A 1 45.800 17.978 -20.011 1.00 0.00 H new ATOM 0 H3 ARG A 1 46.501 17.057 -18.769 1.00 0.00 H new ATOM 0 HA ARG A 1 43.781 16.897 -19.908 1.00 0.00 H new ATOM 0 HB2 ARG A 1 43.523 14.656 -18.908 1.00 0.00 H new ATOM 0 HB3 ARG A 1 44.803 14.620 -20.104 1.00 0.00 H new ATOM 0 HG2 ARG A 1 46.480 15.003 -18.204 1.00 0.00 H new ATOM 0 HG3 ARG A 1 45.157 14.818 -17.071 1.00 0.00 H new ATOM 0 HD2 ARG A 1 44.662 12.544 -18.099 1.00 0.00 H new ATOM 0 HD3 ARG A 1 46.083 12.731 -19.108 1.00 0.00 H new ATOM 0 HE ARG A 1 47.400 12.125 -17.285 1.00 0.00 H new ATOM 0 HH11 ARG A 1 44.298 13.379 -16.072 1.00 0.00 H new ATOM 0 HH12 ARG A 1 44.716 13.040 -14.389 1.00 0.00 H new ATOM 0 HH21 ARG A 1 47.858 11.737 -15.139 1.00 0.00 H new ATOM 0 HH22 ARG A 1 46.689 12.131 -13.874 1.00 0.00 H new ATOM 25 N SER A 2 44.613 18.346 -17.519 1.00 0.00 N ATOM 26 CA SER A 2 44.284 18.998 -16.254 1.00 0.00 C ATOM 27 C SER A 2 42.774 19.178 -16.068 1.00 0.00 C ATOM 28 O SER A 2 42.296 19.264 -14.938 1.00 0.00 O ATOM 29 CB SER A 2 44.967 20.365 -16.185 1.00 0.00 C ATOM 30 OG SER A 2 44.758 20.928 -14.897 1.00 0.00 O ATOM 0 H SER A 2 45.232 18.884 -18.126 1.00 0.00 H new ATOM 0 HA SER A 2 44.643 18.352 -15.453 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.034 20.262 -16.381 1.00 0.00 H new ATOM 0 HB3 SER A 2 44.564 21.025 -16.953 1.00 0.00 H new ATOM 0 HG SER A 2 45.195 21.804 -14.848 1.00 0.00 H new ATOM 36 N LEU A 3 42.029 19.261 -17.169 1.00 0.00 N ATOM 37 CA LEU A 3 40.583 19.460 -17.094 1.00 0.00 C ATOM 38 C LEU A 3 39.884 18.363 -16.285 1.00 0.00 C ATOM 39 O LEU A 3 38.817 18.595 -15.718 1.00 0.00 O ATOM 40 CB LEU A 3 40.004 19.502 -18.513 1.00 0.00 C ATOM 41 CG LEU A 3 38.520 19.874 -18.465 1.00 0.00 C ATOM 42 CD1 LEU A 3 38.363 21.324 -18.003 1.00 0.00 C ATOM 43 CD2 LEU A 3 37.916 19.725 -19.864 1.00 0.00 C ATOM 0 H LEU A 3 42.399 19.194 -18.117 1.00 0.00 H new ATOM 0 HA LEU A 3 40.405 20.405 -16.580 1.00 0.00 H new ATOM 0 HB2 LEU A 3 40.550 20.228 -19.115 1.00 0.00 H new ATOM 0 HB3 LEU A 3 40.128 18.532 -18.994 1.00 0.00 H new ATOM 0 HG LEU A 3 38.007 19.214 -17.766 1.00 0.00 H new ATOM 0 HD11 LEU A 3 37.305 21.583 -17.971 1.00 0.00 H new ATOM 0 HD12 LEU A 3 38.795 21.438 -17.009 1.00 0.00 H new ATOM 0 HD13 LEU A 3 38.877 21.986 -18.700 1.00 0.00 H new ATOM 0 HD21 LEU A 3 36.859 19.989 -19.834 1.00 0.00 H new ATOM 0 HD22 LEU A 3 38.436 20.387 -20.557 1.00 0.00 H new ATOM 0 HD23 LEU A 3 38.023 18.693 -20.198 1.00 0.00 H new ATOM 55 N LEU A 4 40.472 17.168 -16.236 1.00 0.00 N ATOM 56 CA LEU A 4 39.863 16.056 -15.504 1.00 0.00 C ATOM 57 C LEU A 4 39.636 16.394 -14.026 1.00 0.00 C ATOM 58 O LEU A 4 38.722 15.862 -13.397 1.00 0.00 O ATOM 59 CB LEU A 4 40.760 14.821 -15.614 1.00 0.00 C ATOM 60 CG LEU A 4 40.055 13.609 -14.999 1.00 0.00 C ATOM 61 CD1 LEU A 4 38.875 13.200 -15.882 1.00 0.00 C ATOM 62 CD2 LEU A 4 41.044 12.445 -14.898 1.00 0.00 C ATOM 0 H LEU A 4 41.359 16.946 -16.688 1.00 0.00 H new ATOM 0 HA LEU A 4 38.889 15.859 -15.951 1.00 0.00 H new ATOM 0 HB2 LEU A 4 40.996 14.624 -16.660 1.00 0.00 H new ATOM 0 HB3 LEU A 4 41.706 15.001 -15.103 1.00 0.00 H new ATOM 0 HG LEU A 4 39.690 13.866 -14.005 1.00 0.00 H new ATOM 0 HD11 LEU A 4 38.374 12.337 -15.443 1.00 0.00 H new ATOM 0 HD12 LEU A 4 38.171 14.029 -15.956 1.00 0.00 H new ATOM 0 HD13 LEU A 4 39.237 12.942 -16.877 1.00 0.00 H new ATOM 0 HD21 LEU A 4 40.545 11.580 -14.460 1.00 0.00 H new ATOM 0 HD22 LEU A 4 41.407 12.189 -15.893 1.00 0.00 H new ATOM 0 HD23 LEU A 4 41.885 12.736 -14.268 1.00 0.00 H new ATOM 74 N GLU A 5 40.461 17.284 -13.479 1.00 0.00 N ATOM 75 CA GLU A 5 40.345 17.676 -12.073 1.00 0.00 C ATOM 76 C GLU A 5 39.353 18.829 -11.860 1.00 0.00 C ATOM 77 O GLU A 5 38.865 19.032 -10.747 1.00 0.00 O ATOM 78 CB GLU A 5 41.729 18.081 -11.556 1.00 0.00 C ATOM 79 CG GLU A 5 41.698 18.265 -10.032 1.00 0.00 C ATOM 80 CD GLU A 5 43.050 18.741 -9.487 1.00 0.00 C ATOM 81 OE1 GLU A 5 43.971 18.949 -10.263 1.00 0.00 O ATOM 82 OE2 GLU A 5 43.143 18.893 -8.280 1.00 0.00 O ATOM 0 H GLU A 5 41.216 17.747 -13.985 1.00 0.00 H new ATOM 0 HA GLU A 5 39.959 16.820 -11.519 1.00 0.00 H new ATOM 0 HB2 GLU A 5 42.461 17.318 -11.822 1.00 0.00 H new ATOM 0 HB3 GLU A 5 42.046 19.008 -12.034 1.00 0.00 H new ATOM 0 HG2 GLU A 5 40.926 18.988 -9.769 1.00 0.00 H new ATOM 0 HG3 GLU A 5 41.427 17.322 -9.558 1.00 0.00 H new ATOM 89 N GLY A 6 39.018 19.561 -12.923 1.00 0.00 N ATOM 90 CA GLY A 6 38.138 20.721 -12.800 1.00 0.00 C ATOM 91 C GLY A 6 36.661 20.406 -13.067 1.00 0.00 C ATOM 92 O GLY A 6 35.844 21.328 -13.112 1.00 0.00 O ATOM 0 H GLY A 6 39.341 19.372 -13.872 1.00 0.00 H new ATOM 0 HA2 GLY A 6 38.236 21.136 -11.797 1.00 0.00 H new ATOM 0 HA3 GLY A 6 38.468 21.491 -13.497 1.00 0.00 H new ATOM 96 N GLU A 7 36.304 19.130 -13.244 1.00 0.00 N ATOM 97 CA GLU A 7 34.915 18.771 -13.511 1.00 0.00 C ATOM 98 C GLU A 7 34.154 18.584 -12.202 1.00 0.00 C ATOM 99 O GLU A 7 34.728 18.173 -11.194 1.00 0.00 O ATOM 100 CB GLU A 7 34.853 17.482 -14.334 1.00 0.00 C ATOM 101 CG GLU A 7 35.541 17.704 -15.687 1.00 0.00 C ATOM 102 CD GLU A 7 34.834 18.790 -16.503 1.00 0.00 C ATOM 103 OE1 GLU A 7 33.691 19.104 -16.207 1.00 0.00 O ATOM 104 OE2 GLU A 7 35.455 19.297 -17.423 1.00 0.00 O ATOM 0 H GLU A 7 36.950 18.341 -13.207 1.00 0.00 H new ATOM 0 HA GLU A 7 34.451 19.579 -14.077 1.00 0.00 H new ATOM 0 HB2 GLU A 7 35.341 16.670 -13.795 1.00 0.00 H new ATOM 0 HB3 GLU A 7 33.815 17.185 -14.486 1.00 0.00 H new ATOM 0 HG2 GLU A 7 36.581 17.987 -15.526 1.00 0.00 H new ATOM 0 HG3 GLU A 7 35.549 16.771 -16.250 1.00 0.00 H new ATOM 111 N ILE A 8 32.860 18.887 -12.228 1.00 0.00 N ATOM 112 CA ILE A 8 32.046 18.828 -11.018 1.00 0.00 C ATOM 113 C ILE A 8 31.637 17.380 -10.709 1.00 0.00 C ATOM 114 O ILE A 8 31.364 16.620 -11.639 1.00 0.00 O ATOM 115 CB ILE A 8 30.785 19.690 -11.185 1.00 0.00 C ATOM 116 CG1 ILE A 8 31.177 21.126 -11.547 1.00 0.00 C ATOM 117 CG2 ILE A 8 29.991 19.711 -9.876 1.00 0.00 C ATOM 118 CD1 ILE A 8 29.922 21.922 -11.907 1.00 0.00 C ATOM 0 H ILE A 8 32.355 19.174 -13.067 1.00 0.00 H new ATOM 0 HA ILE A 8 32.641 19.212 -10.189 1.00 0.00 H new ATOM 0 HB ILE A 8 30.175 19.263 -11.981 1.00 0.00 H new ATOM 0 HG12 ILE A 8 31.691 21.596 -10.709 1.00 0.00 H new ATOM 0 HG13 ILE A 8 31.872 21.124 -12.386 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.098 20.324 -10.002 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.699 18.695 -9.611 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.610 20.129 -9.082 1.00 0.00 H new ATOM 0 HD11 ILE A 8 30.201 22.944 -12.165 1.00 0.00 H new ATOM 0 HD12 ILE A 8 29.427 21.455 -12.759 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.243 21.935 -11.055 1.00 0.00 H new ATOM 130 N PRO A 9 31.585 16.968 -9.457 1.00 0.00 N ATOM 131 CA PRO A 9 31.015 15.633 -9.097 1.00 0.00 C ATOM 132 C PRO A 9 29.518 15.581 -9.393 1.00 0.00 C ATOM 133 O PRO A 9 28.836 16.605 -9.326 1.00 0.00 O ATOM 134 CB PRO A 9 31.290 15.470 -7.594 1.00 0.00 C ATOM 135 CG PRO A 9 32.266 16.539 -7.237 1.00 0.00 C ATOM 136 CD PRO A 9 32.058 17.665 -8.246 1.00 0.00 C ATOM 0 HA PRO A 9 31.465 14.828 -9.678 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.371 15.571 -7.016 1.00 0.00 H new ATOM 0 HB3 PRO A 9 31.696 14.482 -7.376 1.00 0.00 H new ATOM 0 HG2 PRO A 9 32.100 16.893 -6.220 1.00 0.00 H new ATOM 0 HG3 PRO A 9 33.288 16.162 -7.280 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.327 18.391 -7.891 1.00 0.00 H new ATOM 0 HD3 PRO A 9 32.983 18.210 -8.434 1.00 0.00 H new ATOM 144 N PHE A 10 29.003 14.397 -9.722 1.00 0.00 N ATOM 145 CA PHE A 10 27.595 14.268 -10.100 1.00 0.00 C ATOM 146 C PHE A 10 26.689 14.838 -9.004 1.00 0.00 C ATOM 147 O PHE A 10 27.013 14.706 -7.822 1.00 0.00 O ATOM 148 CB PHE A 10 27.253 12.796 -10.336 1.00 0.00 C ATOM 149 CG PHE A 10 27.969 12.194 -11.521 1.00 0.00 C ATOM 150 CD1 PHE A 10 29.218 11.585 -11.349 1.00 0.00 C ATOM 151 CD2 PHE A 10 27.385 12.245 -12.792 1.00 0.00 C ATOM 152 CE1 PHE A 10 29.884 11.029 -12.448 1.00 0.00 C ATOM 153 CE2 PHE A 10 28.050 11.689 -13.891 1.00 0.00 C ATOM 154 CZ PHE A 10 29.299 11.080 -13.719 1.00 0.00 C ATOM 0 H PHE A 10 29.530 13.524 -9.735 1.00 0.00 H new ATOM 0 HA PHE A 10 27.430 14.831 -11.019 1.00 0.00 H new ATOM 0 HB2 PHE A 10 27.503 12.225 -9.442 1.00 0.00 H new ATOM 0 HB3 PHE A 10 26.177 12.700 -10.484 1.00 0.00 H new ATOM 0 HD1 PHE A 10 29.668 11.544 -10.368 1.00 0.00 H new ATOM 0 HD2 PHE A 10 26.421 12.713 -12.925 1.00 0.00 H new ATOM 0 HE1 PHE A 10 30.848 10.561 -12.315 1.00 0.00 H new ATOM 0 HE2 PHE A 10 27.600 11.730 -14.872 1.00 0.00 H new ATOM 0 HZ PHE A 10 29.811 10.650 -14.567 1.00 0.00 H new ATOM 164 N PRO A 11 25.575 15.456 -9.345 1.00 0.00 N ATOM 165 CA PRO A 11 24.761 16.194 -8.325 1.00 0.00 C ATOM 166 C PRO A 11 24.311 15.381 -7.100 1.00 0.00 C ATOM 167 O PRO A 11 24.236 15.966 -6.015 1.00 0.00 O ATOM 168 CB PRO A 11 23.530 16.687 -9.098 1.00 0.00 C ATOM 169 CG PRO A 11 23.895 16.630 -10.540 1.00 0.00 C ATOM 170 CD PRO A 11 24.952 15.537 -10.682 1.00 0.00 C ATOM 0 HA PRO A 11 25.380 16.979 -7.891 1.00 0.00 H new ATOM 0 HB2 PRO A 11 22.663 16.059 -8.891 1.00 0.00 H new ATOM 0 HB3 PRO A 11 23.266 17.703 -8.803 1.00 0.00 H new ATOM 0 HG2 PRO A 11 23.021 16.405 -11.152 1.00 0.00 H new ATOM 0 HG3 PRO A 11 24.283 17.590 -10.879 1.00 0.00 H new ATOM 0 HD2 PRO A 11 24.504 14.586 -10.971 1.00 0.00 H new ATOM 0 HD3 PRO A 11 25.685 15.790 -11.448 1.00 0.00 H new ATOM 178 N PRO A 12 24.007 14.098 -7.202 1.00 0.00 N ATOM 179 CA PRO A 12 23.667 13.294 -5.983 1.00 0.00 C ATOM 180 C PRO A 12 24.803 13.283 -4.963 1.00 0.00 C ATOM 181 O PRO A 12 25.970 13.136 -5.323 1.00 0.00 O ATOM 182 CB PRO A 12 23.402 11.882 -6.513 1.00 0.00 C ATOM 183 CG PRO A 12 23.066 12.056 -7.954 1.00 0.00 C ATOM 184 CD PRO A 12 23.827 13.294 -8.426 1.00 0.00 C ATOM 0 HA PRO A 12 22.811 13.716 -5.456 1.00 0.00 H new ATOM 0 HB2 PRO A 12 24.278 11.245 -6.388 1.00 0.00 H new ATOM 0 HB3 PRO A 12 22.583 11.407 -5.973 1.00 0.00 H new ATOM 0 HG2 PRO A 12 23.357 11.178 -8.530 1.00 0.00 H new ATOM 0 HG3 PRO A 12 21.992 12.184 -8.090 1.00 0.00 H new ATOM 0 HD2 PRO A 12 24.785 13.026 -8.871 1.00 0.00 H new ATOM 0 HD3 PRO A 12 23.266 13.842 -9.183 1.00 0.00 H new ATOM 192 N THR A 13 24.453 13.440 -3.691 1.00 0.00 N ATOM 193 CA THR A 13 25.417 13.254 -2.607 1.00 0.00 C ATOM 194 C THR A 13 25.990 11.832 -2.579 1.00 0.00 C ATOM 195 O THR A 13 27.108 11.607 -2.104 1.00 0.00 O ATOM 196 CB THR A 13 24.744 13.555 -1.266 1.00 0.00 C ATOM 197 OG1 THR A 13 24.122 14.830 -1.329 1.00 0.00 O ATOM 198 CG2 THR A 13 25.792 13.552 -0.152 1.00 0.00 C ATOM 0 H THR A 13 23.514 13.694 -3.384 1.00 0.00 H new ATOM 0 HA THR A 13 26.244 13.942 -2.782 1.00 0.00 H new ATOM 0 HB THR A 13 23.994 12.792 -1.056 1.00 0.00 H new ATOM 0 HG1 THR A 13 23.688 15.025 -0.472 1.00 0.00 H new ATOM 0 HG21 THR A 13 25.310 13.767 0.802 1.00 0.00 H new ATOM 0 HG22 THR A 13 26.270 12.574 -0.105 1.00 0.00 H new ATOM 0 HG23 THR A 13 26.544 14.314 -0.358 1.00 0.00 H new ATOM 206 N SER A 14 25.215 10.861 -3.063 1.00 0.00 N ATOM 207 CA SER A 14 25.596 9.464 -2.913 1.00 0.00 C ATOM 208 C SER A 14 26.954 9.188 -3.548 1.00 0.00 C ATOM 209 O SER A 14 27.727 8.378 -3.030 1.00 0.00 O ATOM 210 CB SER A 14 24.538 8.570 -3.560 1.00 0.00 C ATOM 211 OG SER A 14 23.268 8.866 -2.995 1.00 0.00 O ATOM 0 H SER A 14 24.334 11.016 -3.554 1.00 0.00 H new ATOM 0 HA SER A 14 25.667 9.245 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.517 8.732 -4.638 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.785 7.520 -3.401 1.00 0.00 H new ATOM 0 HG SER A 14 22.586 8.297 -3.408 1.00 0.00 H new ATOM 217 N ILE A 15 27.258 9.867 -4.656 1.00 0.00 N ATOM 218 CA ILE A 15 28.550 9.652 -5.304 1.00 0.00 C ATOM 219 C ILE A 15 29.700 9.992 -4.352 1.00 0.00 C ATOM 220 O ILE A 15 30.736 9.323 -4.358 1.00 0.00 O ATOM 221 CB ILE A 15 28.651 10.493 -6.583 1.00 0.00 C ATOM 222 CG1 ILE A 15 28.580 11.998 -6.247 1.00 0.00 C ATOM 223 CG2 ILE A 15 27.500 10.108 -7.522 1.00 0.00 C ATOM 224 CD1 ILE A 15 29.990 12.585 -6.111 1.00 0.00 C ATOM 0 H ILE A 15 26.649 10.548 -5.110 1.00 0.00 H new ATOM 0 HA ILE A 15 28.627 8.598 -5.570 1.00 0.00 H new ATOM 0 HB ILE A 15 29.606 10.298 -7.070 1.00 0.00 H new ATOM 0 HG12 ILE A 15 28.034 12.526 -7.029 1.00 0.00 H new ATOM 0 HG13 ILE A 15 28.028 12.144 -5.319 1.00 0.00 H new ATOM 0 HG21 ILE A 15 27.562 10.700 -8.435 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.572 9.049 -7.770 1.00 0.00 H new ATOM 0 HG23 ILE A 15 26.548 10.301 -7.028 1.00 0.00 H new ATOM 0 HD11 ILE A 15 29.921 13.647 -5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 15 30.523 12.069 -5.313 1.00 0.00 H new ATOM 0 HD13 ILE A 15 30.529 12.457 -7.049 1.00 0.00 H new ATOM 236 N LEU A 16 29.503 11.003 -3.502 1.00 0.00 N ATOM 237 CA LEU A 16 30.499 11.309 -2.481 1.00 0.00 C ATOM 238 C LEU A 16 30.690 10.131 -1.530 1.00 0.00 C ATOM 239 O LEU A 16 31.811 9.843 -1.101 1.00 0.00 O ATOM 240 CB LEU A 16 30.063 12.540 -1.681 1.00 0.00 C ATOM 241 CG LEU A 16 29.891 13.734 -2.621 1.00 0.00 C ATOM 242 CD1 LEU A 16 29.324 14.921 -1.840 1.00 0.00 C ATOM 243 CD2 LEU A 16 31.250 14.124 -3.206 1.00 0.00 C ATOM 0 H LEU A 16 28.682 11.609 -3.501 1.00 0.00 H new ATOM 0 HA LEU A 16 31.446 11.509 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 16 29.126 12.335 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.806 12.771 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 16 29.208 13.463 -3.426 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.201 15.772 -2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 16 28.357 14.650 -1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.009 15.188 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.127 14.975 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.930 14.394 -2.398 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.662 13.282 -3.761 1.00 0.00 H new ATOM 255 N LEU A 17 29.601 9.422 -1.227 1.00 0.00 N ATOM 256 CA LEU A 17 29.719 8.230 -0.389 1.00 0.00 C ATOM 257 C LEU A 17 30.620 7.187 -1.047 1.00 0.00 C ATOM 258 O LEU A 17 31.375 6.488 -0.365 1.00 0.00 O ATOM 259 CB LEU A 17 28.341 7.622 -0.109 1.00 0.00 C ATOM 260 CG LEU A 17 27.422 8.675 0.520 1.00 0.00 C ATOM 261 CD1 LEU A 17 26.023 8.084 0.706 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.975 9.095 1.885 1.00 0.00 C ATOM 0 H LEU A 17 28.655 9.644 -1.538 1.00 0.00 H new ATOM 0 HA LEU A 17 30.168 8.534 0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.903 7.252 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.440 6.768 0.560 1.00 0.00 H new ATOM 0 HG LEU A 17 27.372 9.544 -0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.369 8.832 1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.623 7.784 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.080 7.214 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.319 9.844 2.329 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.028 8.225 2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.973 9.516 1.760 1.00 0.00 H new ATOM 274 N LEU A 18 30.568 7.104 -2.379 1.00 0.00 N ATOM 275 CA LEU A 18 31.463 6.198 -3.092 1.00 0.00 C ATOM 276 C LEU A 18 32.923 6.562 -2.839 1.00 0.00 C ATOM 277 O LEU A 18 33.778 5.683 -2.704 1.00 0.00 O ATOM 278 CB LEU A 18 31.174 6.244 -4.595 1.00 0.00 C ATOM 279 CG LEU A 18 32.004 5.176 -5.312 1.00 0.00 C ATOM 280 CD1 LEU A 18 31.472 3.787 -4.955 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.904 5.385 -6.824 1.00 0.00 C ATOM 0 H LEU A 18 29.932 7.639 -2.970 1.00 0.00 H new ATOM 0 HA LEU A 18 31.287 5.188 -2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.112 6.076 -4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.413 7.231 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 18 33.045 5.256 -5.000 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.064 3.028 -5.466 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.542 3.637 -3.878 1.00 0.00 H new ATOM 0 HD13 LEU A 18 30.431 3.705 -5.266 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.495 4.625 -7.336 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.862 5.305 -7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.284 6.374 -7.081 1.00 0.00 H new ATOM 293 N LEU A 19 33.206 7.863 -2.734 1.00 0.00 N ATOM 294 CA LEU A 19 34.552 8.296 -2.360 1.00 0.00 C ATOM 295 C LEU A 19 34.940 7.765 -0.981 1.00 0.00 C ATOM 296 O LEU A 19 36.102 7.441 -0.736 1.00 0.00 O ATOM 297 CB LEU A 19 34.654 9.823 -2.371 1.00 0.00 C ATOM 298 CG LEU A 19 34.230 10.372 -3.737 1.00 0.00 C ATOM 299 CD1 LEU A 19 34.250 11.901 -3.696 1.00 0.00 C ATOM 300 CD2 LEU A 19 35.202 9.882 -4.815 1.00 0.00 C ATOM 0 H LEU A 19 32.539 8.617 -2.898 1.00 0.00 H new ATOM 0 HA LEU A 19 35.243 7.888 -3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 19 34.020 10.243 -1.590 1.00 0.00 H new ATOM 0 HB3 LEU A 19 35.677 10.128 -2.150 1.00 0.00 H new ATOM 0 HG LEU A 19 33.224 10.022 -3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.949 12.295 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.558 12.254 -2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 19 35.257 12.246 -3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 19 34.897 10.274 -5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 19 36.209 10.230 -4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 19 35.193 8.792 -4.845 1.00 0.00 H new ATOM 312 N ALA A 20 33.956 7.638 -0.090 1.00 0.00 N ATOM 313 CA ALA A 20 34.217 7.072 1.231 1.00 0.00 C ATOM 314 C ALA A 20 34.715 5.634 1.116 1.00 0.00 C ATOM 315 O ALA A 20 35.624 5.216 1.838 1.00 0.00 O ATOM 316 CB ALA A 20 32.939 7.104 2.071 1.00 0.00 C ATOM 0 H ALA A 20 32.988 7.914 -0.255 1.00 0.00 H new ATOM 0 HA ALA A 20 34.989 7.671 1.714 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.140 6.681 3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.602 8.135 2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.163 6.520 1.576 1.00 0.00 H new ATOM 322 N CYS A 21 34.138 4.885 0.179 1.00 0.00 N ATOM 323 CA CYS A 21 34.603 3.522 -0.058 1.00 0.00 C ATOM 324 C CYS A 21 36.068 3.531 -0.487 1.00 0.00 C ATOM 325 O CYS A 21 36.868 2.706 -0.035 1.00 0.00 O ATOM 326 CB CYS A 21 33.754 2.862 -1.144 1.00 0.00 C ATOM 327 SG CYS A 21 32.041 2.732 -0.574 1.00 0.00 S ATOM 0 H CYS A 21 33.367 5.189 -0.415 1.00 0.00 H new ATOM 0 HA CYS A 21 34.507 2.955 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.800 3.447 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.147 1.872 -1.377 1.00 0.00 H new ATOM 0 HG CYS A 21 31.317 2.173 -1.498 1.00 0.00 H new ATOM 333 N ILE A 22 36.425 4.489 -1.342 1.00 0.00 N ATOM 334 CA ILE A 22 37.812 4.595 -1.786 1.00 0.00 C ATOM 335 C ILE A 22 38.747 4.833 -0.601 1.00 0.00 C ATOM 336 O ILE A 22 39.872 4.327 -0.586 1.00 0.00 O ATOM 337 CB ILE A 22 37.945 5.728 -2.814 1.00 0.00 C ATOM 338 CG1 ILE A 22 37.014 5.447 -4.001 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.388 5.808 -3.327 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.989 6.628 -4.983 1.00 0.00 C ATOM 0 H ILE A 22 35.791 5.186 -1.732 1.00 0.00 H new ATOM 0 HA ILE A 22 38.100 3.655 -2.256 1.00 0.00 H new ATOM 0 HB ILE A 22 37.676 6.671 -2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.344 4.547 -4.520 1.00 0.00 H new ATOM 0 HG13 ILE A 22 36.005 5.253 -3.637 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.471 6.615 -4.055 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.061 6.003 -2.492 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.659 4.864 -3.799 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.320 6.397 -5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.635 7.521 -4.469 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.994 6.804 -5.366 1.00 0.00 H new ATOM 352 N PHE A 23 38.283 5.581 0.404 1.00 0.00 N ATOM 353 CA PHE A 23 39.099 5.775 1.602 1.00 0.00 C ATOM 354 C PHE A 23 39.393 4.443 2.288 1.00 0.00 C ATOM 355 O PHE A 23 40.484 4.246 2.830 1.00 0.00 O ATOM 356 CB PHE A 23 38.410 6.725 2.586 1.00 0.00 C ATOM 357 CG PHE A 23 38.528 8.180 2.200 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.296 8.576 0.878 1.00 0.00 C ATOM 359 CD2 PHE A 23 38.869 9.134 3.167 1.00 0.00 C ATOM 360 CE1 PHE A 23 38.404 9.926 0.523 1.00 0.00 C ATOM 361 CE2 PHE A 23 38.978 10.483 2.812 1.00 0.00 C ATOM 362 CZ PHE A 23 38.746 10.879 1.489 1.00 0.00 C ATOM 0 H PHE A 23 37.376 6.048 0.414 1.00 0.00 H new ATOM 0 HA PHE A 23 40.043 6.220 1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.355 6.460 2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 23 38.841 6.584 3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 23 38.034 7.841 0.132 1.00 0.00 H new ATOM 0 HD2 PHE A 23 39.048 8.828 4.187 1.00 0.00 H new ATOM 0 HE1 PHE A 23 38.223 10.232 -0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 23 39.241 11.218 3.558 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.831 11.920 1.214 1.00 0.00 H new ATOM 372 N LEU A 24 38.439 3.510 2.231 1.00 0.00 N ATOM 373 CA LEU A 24 38.695 2.175 2.769 1.00 0.00 C ATOM 374 C LEU A 24 39.869 1.521 2.043 1.00 0.00 C ATOM 375 O LEU A 24 40.707 0.854 2.659 1.00 0.00 O ATOM 376 CB LEU A 24 37.448 1.301 2.614 1.00 0.00 C ATOM 377 CG LEU A 24 37.647 -0.025 3.353 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.392 0.178 4.849 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.666 -1.064 2.805 1.00 0.00 C ATOM 0 H LEU A 24 37.511 3.648 1.831 1.00 0.00 H new ATOM 0 HA LEU A 24 38.943 2.271 3.826 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.577 1.822 3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.253 1.113 1.558 1.00 0.00 H new ATOM 0 HG LEU A 24 38.669 -0.374 3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.534 -0.767 5.374 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.090 0.919 5.240 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.370 0.527 5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.806 -2.009 3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.645 -0.714 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.848 -1.210 1.740 1.00 0.00 H new ATOM 391 N ILE A 25 39.961 1.758 0.733 1.00 0.00 N ATOM 392 CA ILE A 25 41.109 1.262 -0.023 1.00 0.00 C ATOM 393 C ILE A 25 42.409 1.866 0.506 1.00 0.00 C ATOM 394 O ILE A 25 43.441 1.192 0.554 1.00 0.00 O ATOM 395 CB ILE A 25 40.962 1.586 -1.516 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.607 1.094 -2.053 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.090 0.912 -2.299 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.440 -0.417 -1.846 1.00 0.00 C ATOM 0 H ILE A 25 39.273 2.276 0.186 1.00 0.00 H new ATOM 0 HA ILE A 25 41.144 0.180 0.102 1.00 0.00 H new ATOM 0 HB ILE A 25 41.015 2.668 -1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.799 1.624 -1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.527 1.329 -3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.985 1.142 -3.359 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.052 1.280 -1.941 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.038 -0.167 -2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.472 -0.733 -2.236 1.00 0.00 H new ATOM 0 HD12 ILE A 25 40.234 -0.946 -2.373 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.495 -0.647 -0.782 1.00 0.00 H new ATOM 410 N LYS A 26 42.356 3.132 0.928 1.00 0.00 N ATOM 411 CA LYS A 26 43.541 3.758 1.510 1.00 0.00 C ATOM 412 C LYS A 26 44.009 3.002 2.751 1.00 0.00 C ATOM 413 O LYS A 26 45.211 2.904 3.007 1.00 0.00 O ATOM 414 CB LYS A 26 43.254 5.217 1.874 1.00 0.00 C ATOM 415 CG LYS A 26 44.552 5.899 2.312 1.00 0.00 C ATOM 416 CD LYS A 26 44.255 7.333 2.754 1.00 0.00 C ATOM 417 CE LYS A 26 45.569 8.058 3.052 1.00 0.00 C ATOM 418 NZ LYS A 26 46.172 8.539 1.777 1.00 0.00 N ATOM 0 H LYS A 26 41.530 3.728 0.880 1.00 0.00 H new ATOM 0 HA LYS A 26 44.334 3.724 0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.827 5.739 1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.517 5.265 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.009 5.343 3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.268 5.902 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.706 7.859 1.973 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.621 7.328 3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 26 45.389 8.899 3.721 1.00 0.00 H new ATOM 0 HE3 LYS A 26 46.259 7.387 3.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.209 8.493 1.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.849 7.938 0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 45.879 9.522 1.604 1.00 0.00 H new ATOM 432 N ILE A 27 43.063 2.440 3.509 1.00 0.00 N ATOM 433 CA ILE A 27 43.436 1.633 4.669 1.00 0.00 C ATOM 434 C ILE A 27 44.283 0.435 4.239 1.00 0.00 C ATOM 435 O ILE A 27 45.249 0.067 4.915 1.00 0.00 O ATOM 436 CB ILE A 27 42.178 1.152 5.406 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.326 2.359 5.810 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.575 0.380 6.669 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.996 1.884 6.400 1.00 0.00 C ATOM 0 H ILE A 27 42.060 2.526 3.345 1.00 0.00 H new ATOM 0 HA ILE A 27 44.027 2.251 5.344 1.00 0.00 H new ATOM 0 HB ILE A 27 41.609 0.500 4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.862 2.965 6.540 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.143 2.993 4.942 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.677 0.042 7.186 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.181 -0.483 6.393 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.150 1.031 7.328 1.00 0.00 H new ATOM 0 HD11 ILE A 27 39.395 2.748 6.685 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.457 1.297 5.656 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.187 1.269 7.279 1.00 0.00 H new ATOM 451 N LEU A 28 43.952 -0.143 3.081 1.00 0.00 N ATOM 452 CA LEU A 28 44.795 -1.201 2.523 1.00 0.00 C ATOM 453 C LEU A 28 46.211 -0.690 2.253 1.00 0.00 C ATOM 454 O LEU A 28 47.183 -1.434 2.384 1.00 0.00 O ATOM 455 CB LEU A 28 44.194 -1.748 1.225 1.00 0.00 C ATOM 456 CG LEU A 28 42.757 -2.220 1.467 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.143 -2.672 0.141 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.758 -3.396 2.446 1.00 0.00 C ATOM 0 H LEU A 28 43.130 0.095 2.526 1.00 0.00 H new ATOM 0 HA LEU A 28 44.844 -2.003 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 28 44.207 -0.976 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.799 -2.576 0.856 1.00 0.00 H new ATOM 0 HG LEU A 28 42.174 -1.400 1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.120 -3.009 0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.140 -1.838 -0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.731 -3.492 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.734 -3.729 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.342 -4.216 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.199 -3.082 3.392 1.00 0.00 H new ATOM 470 N ALA A 29 46.319 0.584 1.874 1.00 0.00 N ATOM 471 CA ALA A 29 47.623 1.218 1.707 1.00 0.00 C ATOM 472 C ALA A 29 48.388 1.282 3.025 1.00 0.00 C ATOM 473 O ALA A 29 49.609 1.117 3.056 1.00 0.00 O ATOM 474 CB ALA A 29 47.443 2.634 1.158 1.00 0.00 C ATOM 0 H ALA A 29 45.524 1.192 1.678 1.00 0.00 H new ATOM 0 HA ALA A 29 48.200 0.614 1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.419 3.103 1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.938 2.589 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.843 3.221 1.854 1.00 0.00 H new ATOM 480 N ALA A 30 47.664 1.508 4.121 1.00 0.00 N ATOM 481 CA ALA A 30 48.307 1.595 5.429 1.00 0.00 C ATOM 482 C ALA A 30 49.037 0.298 5.762 1.00 0.00 C ATOM 483 O ALA A 30 50.138 0.316 6.316 1.00 0.00 O ATOM 484 CB ALA A 30 47.258 1.881 6.505 1.00 0.00 C ATOM 0 H ALA A 30 46.652 1.632 4.130 1.00 0.00 H new ATOM 0 HA ALA A 30 49.034 2.407 5.400 1.00 0.00 H new ATOM 0 HB1 ALA A 30 47.744 1.945 7.479 1.00 0.00 H new ATOM 0 HB2 ALA A 30 46.760 2.825 6.285 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.522 1.077 6.519 1.00 0.00 H new ATOM 490 N SER A 31 48.441 -0.829 5.378 1.00 0.00 N ATOM 491 CA SER A 31 49.113 -2.112 5.544 1.00 0.00 C ATOM 492 C SER A 31 50.434 -2.135 4.774 1.00 0.00 C ATOM 493 O SER A 31 51.433 -2.688 5.244 1.00 0.00 O ATOM 494 CB SER A 31 48.212 -3.241 5.043 1.00 0.00 C ATOM 495 OG SER A 31 46.958 -3.167 5.711 1.00 0.00 O ATOM 0 H SER A 31 47.513 -0.879 4.958 1.00 0.00 H new ATOM 0 HA SER A 31 49.322 -2.254 6.604 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.070 -3.158 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.681 -4.207 5.229 1.00 0.00 H new ATOM 0 HG SER A 31 46.375 -3.887 5.393 1.00 0.00 H new ATOM 501 N ALA A 32 50.455 -1.492 3.607 1.00 0.00 N ATOM 502 CA ALA A 32 51.682 -1.422 2.824 1.00 0.00 C ATOM 503 C ALA A 32 52.769 -0.687 3.597 1.00 0.00 C ATOM 504 O ALA A 32 53.933 -1.097 3.598 1.00 0.00 O ATOM 505 CB ALA A 32 51.416 -0.699 1.503 1.00 0.00 C ATOM 0 H ALA A 32 49.651 -1.021 3.191 1.00 0.00 H new ATOM 0 HA ALA A 32 52.020 -2.438 2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.338 -0.650 0.923 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.659 -1.242 0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.061 0.311 1.706 1.00 0.00 H new ATOM 511 N LEU A 33 52.385 0.395 4.274 1.00 0.00 N ATOM 512 CA LEU A 33 53.355 1.159 5.050 1.00 0.00 C ATOM 513 C LEU A 33 53.997 0.295 6.132 1.00 0.00 C ATOM 514 O LEU A 33 55.187 0.439 6.419 1.00 0.00 O ATOM 515 CB LEU A 33 52.673 2.369 5.699 1.00 0.00 C ATOM 516 CG LEU A 33 52.001 3.237 4.628 1.00 0.00 C ATOM 517 CD1 LEU A 33 51.276 4.402 5.305 1.00 0.00 C ATOM 518 CD2 LEU A 33 53.056 3.797 3.669 1.00 0.00 C ATOM 0 H LEU A 33 51.431 0.754 4.300 1.00 0.00 H new ATOM 0 HA LEU A 33 54.136 1.500 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 33 51.931 2.032 6.423 1.00 0.00 H new ATOM 0 HB3 LEU A 33 53.408 2.959 6.247 1.00 0.00 H new ATOM 0 HG LEU A 33 51.291 2.627 4.069 1.00 0.00 H new ATOM 0 HD11 LEU A 33 50.797 5.022 4.547 1.00 0.00 H new ATOM 0 HD12 LEU A 33 50.520 4.013 5.987 1.00 0.00 H new ATOM 0 HD13 LEU A 33 51.994 5.002 5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 33 52.570 4.412 2.912 1.00 0.00 H new ATOM 0 HD22 LEU A 33 53.769 4.404 4.227 1.00 0.00 H new ATOM 0 HD23 LEU A 33 53.581 2.974 3.185 1.00 0.00 H new ATOM 530 N TRP A 34 53.220 -0.624 6.710 1.00 0.00 N ATOM 531 CA TRP A 34 53.799 -1.583 7.651 1.00 0.00 C ATOM 532 C TRP A 34 54.892 -2.418 6.977 1.00 0.00 C ATOM 533 O TRP A 34 55.895 -2.764 7.601 1.00 0.00 O ATOM 534 CB TRP A 34 52.699 -2.493 8.217 1.00 0.00 C ATOM 535 CG TRP A 34 52.115 -1.991 9.498 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.071 -2.687 10.657 1.00 0.00 C ATOM 537 CD2 TRP A 34 51.493 -0.702 9.772 1.00 0.00 C ATOM 538 NE1 TRP A 34 51.462 -1.910 11.624 1.00 0.00 N ATOM 539 CE2 TRP A 34 51.089 -0.677 11.130 1.00 0.00 C ATOM 540 CE3 TRP A 34 51.243 0.436 8.985 1.00 0.00 C ATOM 541 CZ2 TRP A 34 50.457 0.439 11.685 1.00 0.00 C ATOM 542 CZ3 TRP A 34 50.610 1.558 9.540 1.00 0.00 C ATOM 543 CH2 TRP A 34 50.218 1.561 10.885 1.00 0.00 C ATOM 0 H TRP A 34 52.218 -0.724 6.550 1.00 0.00 H new ATOM 0 HA TRP A 34 54.256 -1.030 8.471 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.904 -2.592 7.478 1.00 0.00 H new ATOM 0 HB3 TRP A 34 53.110 -3.490 8.379 1.00 0.00 H new ATOM 0 HD1 TRP A 34 52.450 -3.688 10.803 1.00 0.00 H new ATOM 0 HE1 TRP A 34 51.307 -2.211 12.586 1.00 0.00 H new ATOM 0 HE3 TRP A 34 51.540 0.446 7.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 50.156 0.435 12.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 50.423 2.426 8.926 1.00 0.00 H new ATOM 0 HH2 TRP A 34 49.731 2.429 11.304 1.00 0.00 H new ATOM 554 N ALA A 35 54.722 -2.691 5.681 1.00 0.00 N ATOM 555 CA ALA A 35 55.767 -3.366 4.919 1.00 0.00 C ATOM 556 C ALA A 35 57.036 -2.521 4.855 1.00 0.00 C ATOM 557 O ALA A 35 58.150 -3.037 4.972 1.00 0.00 O ATOM 558 CB ALA A 35 55.273 -3.649 3.499 1.00 0.00 C ATOM 0 H ALA A 35 53.884 -2.458 5.147 1.00 0.00 H new ATOM 0 HA ALA A 35 56.001 -4.303 5.424 1.00 0.00 H new ATOM 0 HB1 ALA A 35 56.057 -4.153 2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 35 54.390 -4.286 3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 35 55.019 -2.709 3.008 1.00 0.00 H new ATOM 564 N ALA A 36 56.859 -1.210 4.711 1.00 0.00 N ATOM 565 CA ALA A 36 58.007 -0.316 4.614 1.00 0.00 C ATOM 566 C ALA A 36 58.863 -0.396 5.872 1.00 0.00 C ATOM 567 O ALA A 36 60.089 -0.380 5.799 1.00 0.00 O ATOM 568 CB ALA A 36 57.528 1.123 4.413 1.00 0.00 C ATOM 0 H ALA A 36 55.950 -0.751 4.660 1.00 0.00 H new ATOM 0 HA ALA A 36 58.611 -0.624 3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 36 58.390 1.787 4.341 1.00 0.00 H new ATOM 0 HB2 ALA A 36 56.943 1.187 3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 36 56.909 1.422 5.259 1.00 0.00 H new ATOM 574 N ALA A 37 58.206 -0.487 7.026 1.00 0.00 N ATOM 575 CA ALA A 37 58.929 -0.652 8.284 1.00 0.00 C ATOM 576 C ALA A 37 59.694 -1.973 8.328 1.00 0.00 C ATOM 577 O ALA A 37 60.814 -2.029 8.851 1.00 0.00 O ATOM 578 CB ALA A 37 57.946 -0.595 9.455 1.00 0.00 C ATOM 0 H ALA A 37 57.191 -0.450 7.116 1.00 0.00 H new ATOM 0 HA ALA A 37 59.652 0.160 8.360 1.00 0.00 H new ATOM 0 HB1 ALA A 37 58.489 -0.718 10.392 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.436 0.368 9.455 1.00 0.00 H new ATOM 0 HB3 ALA A 37 57.212 -1.394 9.353 1.00 0.00 H new ATOM 584 N TRP A 38 59.066 -3.025 7.796 1.00 0.00 N ATOM 585 CA TRP A 38 59.685 -4.349 7.750 1.00 0.00 C ATOM 586 C TRP A 38 61.009 -4.350 6.989 1.00 0.00 C ATOM 587 O TRP A 38 61.882 -5.171 7.271 1.00 0.00 O ATOM 588 CB TRP A 38 58.723 -5.349 7.096 1.00 0.00 C ATOM 589 CG TRP A 38 57.407 -5.524 7.803 1.00 0.00 C ATOM 590 CD1 TRP A 38 57.085 -5.041 9.029 1.00 0.00 C ATOM 591 CD2 TRP A 38 56.225 -6.237 7.330 1.00 0.00 C ATOM 592 NE1 TRP A 38 55.788 -5.409 9.334 1.00 0.00 N ATOM 593 CE2 TRP A 38 55.216 -6.147 8.319 1.00 0.00 C ATOM 594 CE3 TRP A 38 55.935 -6.944 6.150 1.00 0.00 C ATOM 595 CZ2 TRP A 38 53.962 -6.741 8.141 1.00 0.00 C ATOM 596 CZ3 TRP A 38 54.678 -7.540 5.968 1.00 0.00 C ATOM 597 CH2 TRP A 38 53.694 -7.439 6.960 1.00 0.00 C ATOM 0 H TRP A 38 58.130 -2.984 7.392 1.00 0.00 H new ATOM 0 HA TRP A 38 59.896 -4.640 8.779 1.00 0.00 H new ATOM 0 HB2 TRP A 38 58.528 -5.026 6.073 1.00 0.00 H new ATOM 0 HB3 TRP A 38 59.217 -6.319 7.036 1.00 0.00 H new ATOM 0 HD1 TRP A 38 57.738 -4.462 9.665 1.00 0.00 H new ATOM 0 HE1 TRP A 38 55.313 -5.165 10.203 1.00 0.00 H new ATOM 0 HE3 TRP A 38 56.685 -7.029 5.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 53.207 -6.661 8.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 54.468 -8.080 5.057 1.00 0.00 H new ATOM 0 HH2 TRP A 38 52.729 -7.900 6.812 1.00 0.00 H new ATOM 608 N HIS A 39 61.158 -3.440 6.028 1.00 0.00 N ATOM 609 CA HIS A 39 62.451 -3.253 5.381 1.00 0.00 C ATOM 610 C HIS A 39 63.325 -2.391 6.279 1.00 0.00 C ATOM 611 O HIS A 39 64.365 -2.834 6.767 1.00 0.00 O ATOM 612 CB HIS A 39 62.273 -2.577 4.022 1.00 0.00 C ATOM 613 CG HIS A 39 63.564 -2.387 3.274 1.00 0.00 C ATOM 614 ND1 HIS A 39 64.328 -3.457 2.836 1.00 0.00 N ATOM 615 CD2 HIS A 39 64.240 -1.257 2.882 1.00 0.00 C ATOM 616 CE1 HIS A 39 65.407 -2.955 2.211 1.00 0.00 C ATOM 617 NE2 HIS A 39 65.405 -1.619 2.210 1.00 0.00 N ATOM 0 H HIS A 39 60.414 -2.832 5.686 1.00 0.00 H new ATOM 0 HA HIS A 39 62.923 -4.223 5.221 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.594 -3.175 3.414 1.00 0.00 H new ATOM 0 HB3 HIS A 39 61.800 -1.606 4.167 1.00 0.00 H new ATOM 0 HD2 HIS A 39 63.917 -0.243 3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 39 66.182 -3.559 1.763 1.00 0.00 H new ATOM 0 HE2 HIS A 39 66.105 -0.998 1.805 1.00 0.00 H new ATOM 625 N GLY A 40 62.892 -1.153 6.489 1.00 0.00 N ATOM 626 CA GLY A 40 63.456 -0.331 7.547 1.00 0.00 C ATOM 627 C GLY A 40 62.371 0.515 8.202 1.00 0.00 C ATOM 628 O GLY A 40 61.682 1.282 7.530 1.00 0.00 O ATOM 0 H GLY A 40 62.158 -0.701 5.944 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.931 -0.966 8.295 1.00 0.00 H new ATOM 0 HA3 GLY A 40 64.232 0.316 7.138 1.00 0.00 H new ATOM 632 N GLN A 41 62.222 0.378 9.515 1.00 0.00 N ATOM 633 CA GLN A 41 61.442 1.338 10.292 1.00 0.00 C ATOM 634 C GLN A 41 61.982 2.753 10.091 1.00 0.00 C ATOM 635 O GLN A 41 63.188 2.950 9.941 1.00 0.00 O ATOM 636 CB GLN A 41 61.498 0.976 11.778 1.00 0.00 C ATOM 637 CG GLN A 41 60.821 -0.378 12.002 1.00 0.00 C ATOM 638 CD GLN A 41 60.938 -0.802 13.466 1.00 0.00 C ATOM 639 OE1 GLN A 41 61.779 -0.286 14.204 1.00 0.00 O ATOM 640 NE2 GLN A 41 60.135 -1.717 13.933 1.00 0.00 N ATOM 0 H GLN A 41 62.627 -0.382 10.062 1.00 0.00 H new ATOM 0 HA GLN A 41 60.408 1.302 9.948 1.00 0.00 H new ATOM 0 HB2 GLN A 41 62.534 0.936 12.114 1.00 0.00 H new ATOM 0 HB3 GLN A 41 61.001 1.745 12.369 1.00 0.00 H new ATOM 0 HG2 GLN A 41 59.770 -0.317 11.718 1.00 0.00 H new ATOM 0 HG3 GLN A 41 61.281 -1.131 11.362 1.00 0.00 H new ATOM 0 HE21 GLN A 41 59.439 -2.144 13.322 1.00 0.00 H new ATOM 0 HE22 GLN A 41 60.203 -2.005 14.909 1.00 0.00 H new ATOM 649 N LYS A 42 61.084 3.734 10.090 1.00 0.00 N ATOM 650 CA LYS A 42 61.473 5.111 9.808 1.00 0.00 C ATOM 651 C LYS A 42 62.573 5.576 10.769 1.00 0.00 C ATOM 652 O LYS A 42 62.577 5.165 11.931 1.00 0.00 O ATOM 653 CB LYS A 42 60.259 6.034 9.939 1.00 0.00 C ATOM 654 CG LYS A 42 59.420 5.964 8.661 1.00 0.00 C ATOM 655 CD LYS A 42 58.508 4.737 8.714 1.00 0.00 C ATOM 656 CE LYS A 42 57.532 4.772 7.537 1.00 0.00 C ATOM 657 NZ LYS A 42 56.432 3.796 7.774 1.00 0.00 N ATOM 0 H LYS A 42 60.090 3.603 10.280 1.00 0.00 H new ATOM 0 HA LYS A 42 61.858 5.154 8.789 1.00 0.00 H new ATOM 0 HB2 LYS A 42 59.656 5.739 10.798 1.00 0.00 H new ATOM 0 HB3 LYS A 42 60.586 7.059 10.116 1.00 0.00 H new ATOM 0 HG2 LYS A 42 58.823 6.870 8.556 1.00 0.00 H new ATOM 0 HG3 LYS A 42 60.071 5.909 7.789 1.00 0.00 H new ATOM 0 HD2 LYS A 42 59.105 3.826 8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.958 4.720 9.655 1.00 0.00 H new ATOM 0 HE2 LYS A 42 57.123 5.776 7.420 1.00 0.00 H new ATOM 0 HE3 LYS A 42 58.054 4.530 6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 55.768 3.820 6.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 56.830 2.840 7.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 55.928 4.046 8.649 1.00 0.00 H new ATOM 671 N PRO A 43 63.500 6.409 10.335 1.00 0.00 N ATOM 672 CA PRO A 43 64.605 6.884 11.229 1.00 0.00 C ATOM 673 C PRO A 43 64.094 7.586 12.490 1.00 0.00 C ATOM 674 O PRO A 43 64.801 7.657 13.495 1.00 0.00 O ATOM 675 CB PRO A 43 65.427 7.842 10.359 1.00 0.00 C ATOM 676 CG PRO A 43 64.532 8.229 9.233 1.00 0.00 C ATOM 677 CD PRO A 43 63.605 7.041 9.004 1.00 0.00 C ATOM 0 HA PRO A 43 65.191 6.044 11.602 1.00 0.00 H new ATOM 0 HB2 PRO A 43 65.741 8.717 10.928 1.00 0.00 H new ATOM 0 HB3 PRO A 43 66.332 7.359 9.992 1.00 0.00 H new ATOM 0 HG2 PRO A 43 63.963 9.126 9.478 1.00 0.00 H new ATOM 0 HG3 PRO A 43 65.109 8.452 8.335 1.00 0.00 H new ATOM 0 HD2 PRO A 43 62.630 7.360 8.636 1.00 0.00 H new ATOM 0 HD3 PRO A 43 64.014 6.351 8.266 1.00 0.00 H new ATOM 685 N GLY A 44 62.870 8.104 12.435 1.00 0.00 N ATOM 686 CA GLY A 44 62.319 8.864 13.555 1.00 0.00 C ATOM 687 C GLY A 44 62.344 8.077 14.866 1.00 0.00 C ATOM 688 O GLY A 44 62.381 8.672 15.944 1.00 0.00 O ATOM 0 H GLY A 44 62.245 8.013 11.634 1.00 0.00 H new ATOM 0 HA2 GLY A 44 62.886 9.786 13.678 1.00 0.00 H new ATOM 0 HA3 GLY A 44 61.292 9.149 13.326 1.00 0.00 H new ATOM 692 N THR A 45 62.325 6.748 14.784 1.00 0.00 N ATOM 693 CA THR A 45 62.350 5.917 15.985 1.00 0.00 C ATOM 694 C THR A 45 63.568 6.247 16.844 1.00 0.00 C ATOM 695 O THR A 45 64.640 6.558 16.324 1.00 0.00 O ATOM 696 CB THR A 45 62.381 4.436 15.596 1.00 0.00 C ATOM 697 OG1 THR A 45 62.442 3.642 16.773 1.00 0.00 O ATOM 698 CG2 THR A 45 63.606 4.153 14.726 1.00 0.00 C ATOM 0 H THR A 45 62.293 6.228 13.907 1.00 0.00 H new ATOM 0 HA THR A 45 61.449 6.122 16.563 1.00 0.00 H new ATOM 0 HB THR A 45 61.479 4.192 15.034 1.00 0.00 H new ATOM 0 HG1 THR A 45 62.460 2.694 16.527 1.00 0.00 H new ATOM 0 HG21 THR A 45 63.622 3.098 14.453 1.00 0.00 H new ATOM 0 HG22 THR A 45 63.559 4.761 13.823 1.00 0.00 H new ATOM 0 HG23 THR A 45 64.511 4.398 15.282 1.00 0.00 H new ATOM 706 N HIS A 46 63.396 6.176 18.160 1.00 0.00 N ATOM 707 CA HIS A 46 64.485 6.471 19.088 1.00 0.00 C ATOM 708 C HIS A 46 64.986 5.190 19.749 1.00 0.00 C ATOM 709 O HIS A 46 64.168 4.477 20.307 1.00 0.00 O ATOM 710 CB HIS A 46 64.003 7.444 20.165 1.00 0.00 C ATOM 711 CG HIS A 46 63.474 8.738 19.609 1.00 0.00 C ATOM 712 ND1 HIS A 46 64.300 9.682 19.020 1.00 0.00 N ATOM 713 CD2 HIS A 46 62.205 9.260 19.546 1.00 0.00 C ATOM 714 CE1 HIS A 46 63.528 10.711 18.631 1.00 0.00 C ATOM 715 NE2 HIS A 46 62.243 10.508 18.927 1.00 0.00 N ATOM 716 OXT HIS A 46 66.178 4.942 19.686 1.00 0.00 O ATOM 0 H HIS A 46 62.517 5.918 18.608 1.00 0.00 H new ATOM 0 HA HIS A 46 65.303 6.923 18.527 1.00 0.00 H new ATOM 0 HB2 HIS A 46 63.222 6.964 20.754 1.00 0.00 H new ATOM 0 HB3 HIS A 46 64.828 7.659 20.845 1.00 0.00 H new ATOM 0 HD2 HIS A 46 61.314 8.777 19.919 1.00 0.00 H new ATOM 0 HE1 HIS A 46 63.903 11.596 18.138 1.00 0.00 H new ATOM 0 HE2 HIS A 46 61.458 11.132 18.740 1.00 0.00 H new TER 724 HIS A 46