USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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+ -162:sc= -0.0375 (180deg=-0.518) 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 -140:sc= -0.216 USER MOD Single : A 21 CYS SG : rot 69:sc= 0.38 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -0.442 X(o=-0.44,f=-0.088) USER MOD Single : A 41 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.26) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= -0.417 (180deg=-1.73!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 18.572 12.000 -16.470 1.00 0.00 N ATOM 2 CA ARG A 1 20.042 12.161 -16.654 1.00 0.00 C ATOM 3 C ARG A 1 20.743 10.854 -16.299 1.00 0.00 C ATOM 4 O ARG A 1 21.477 10.291 -17.111 1.00 0.00 O ATOM 5 CB ARG A 1 20.546 13.285 -15.746 1.00 0.00 C ATOM 6 CG ARG A 1 19.884 14.604 -16.148 1.00 0.00 C ATOM 7 CD ARG A 1 20.461 15.743 -15.307 1.00 0.00 C ATOM 8 NE ARG A 1 19.700 16.976 -15.532 1.00 0.00 N ATOM 9 CZ ARG A 1 19.972 17.844 -16.517 1.00 0.00 C ATOM 10 NH1 ARG A 1 20.953 17.655 -17.366 1.00 0.00 N ATOM 11 NH2 ARG A 1 19.235 18.915 -16.635 1.00 0.00 N ATOM 0 H1 ARG A 1 18.073 12.753 -16.985 1.00 0.00 H new ATOM 0 H2 ARG A 1 18.275 11.074 -16.838 1.00 0.00 H new ATOM 0 H3 ARG A 1 18.340 12.061 -15.458 1.00 0.00 H new ATOM 0 HA ARG A 1 20.258 12.413 -17.692 1.00 0.00 H new ATOM 0 HB2 ARG A 1 20.319 13.055 -14.705 1.00 0.00 H new ATOM 0 HB3 ARG A 1 21.630 13.371 -15.824 1.00 0.00 H new ATOM 0 HG2 ARG A 1 20.052 14.799 -17.207 1.00 0.00 H new ATOM 0 HG3 ARG A 1 18.806 14.541 -16.002 1.00 0.00 H new ATOM 0 HD2 ARG A 1 20.430 15.476 -14.251 1.00 0.00 H new ATOM 0 HD3 ARG A 1 21.508 15.901 -15.566 1.00 0.00 H new ATOM 0 HE ARG A 1 18.922 17.184 -14.906 1.00 0.00 H new ATOM 0 HH11 ARG A 1 21.540 16.825 -17.290 1.00 0.00 H new ATOM 0 HH12 ARG A 1 21.129 18.338 -18.102 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.467 19.080 -15.984 1.00 0.00 H new ATOM 0 HH22 ARG A 1 19.427 19.587 -17.378 1.00 0.00 H new ATOM 25 N SER A 2 20.511 10.376 -15.080 1.00 0.00 N ATOM 26 CA SER A 2 21.133 9.136 -14.624 1.00 0.00 C ATOM 27 C SER A 2 20.806 7.963 -15.550 1.00 0.00 C ATOM 28 O SER A 2 21.615 7.048 -15.703 1.00 0.00 O ATOM 29 CB SER A 2 20.656 8.811 -13.208 1.00 0.00 C ATOM 30 OG SER A 2 20.924 9.919 -12.359 1.00 0.00 O ATOM 0 H SER A 2 19.902 10.824 -14.395 1.00 0.00 H new ATOM 0 HA SER A 2 22.213 9.284 -14.634 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.588 8.591 -13.213 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.163 7.921 -12.836 1.00 0.00 H new ATOM 0 HG SER A 2 20.618 9.716 -11.450 1.00 0.00 H new ATOM 36 N LEU A 3 19.626 7.988 -16.167 1.00 0.00 N ATOM 37 CA LEU A 3 19.222 6.911 -17.063 1.00 0.00 C ATOM 38 C LEU A 3 20.242 6.728 -18.184 1.00 0.00 C ATOM 39 O LEU A 3 20.555 5.602 -18.571 1.00 0.00 O ATOM 40 CB LEU A 3 17.849 7.222 -17.664 1.00 0.00 C ATOM 41 CG LEU A 3 17.360 6.027 -18.484 1.00 0.00 C ATOM 42 CD1 LEU A 3 16.993 4.877 -17.544 1.00 0.00 C ATOM 43 CD2 LEU A 3 16.126 6.435 -19.291 1.00 0.00 C ATOM 0 H LEU A 3 18.940 8.736 -16.063 1.00 0.00 H new ATOM 0 HA LEU A 3 19.168 5.987 -16.487 1.00 0.00 H new ATOM 0 HB2 LEU A 3 17.137 7.446 -16.870 1.00 0.00 H new ATOM 0 HB3 LEU A 3 17.911 8.108 -18.296 1.00 0.00 H new ATOM 0 HG LEU A 3 18.151 5.705 -19.162 1.00 0.00 H new ATOM 0 HD11 LEU A 3 16.645 4.026 -18.129 1.00 0.00 H new ATOM 0 HD12 LEU A 3 17.870 4.585 -16.966 1.00 0.00 H new ATOM 0 HD13 LEU A 3 16.203 5.199 -16.866 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.776 5.584 -19.876 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.337 6.757 -18.611 1.00 0.00 H new ATOM 0 HD23 LEU A 3 16.384 7.255 -19.961 1.00 0.00 H new ATOM 55 N LEU A 4 20.758 7.838 -18.702 1.00 0.00 N ATOM 56 CA LEU A 4 21.751 7.782 -19.770 1.00 0.00 C ATOM 57 C LEU A 4 22.995 7.022 -19.314 1.00 0.00 C ATOM 58 O LEU A 4 23.583 6.260 -20.082 1.00 0.00 O ATOM 59 CB LEU A 4 22.141 9.200 -20.194 1.00 0.00 C ATOM 60 CG LEU A 4 23.063 9.139 -21.413 1.00 0.00 C ATOM 61 CD1 LEU A 4 22.262 8.693 -22.637 1.00 0.00 C ATOM 62 CD2 LEU A 4 23.656 10.525 -21.672 1.00 0.00 C ATOM 0 H LEU A 4 20.508 8.780 -18.403 1.00 0.00 H new ATOM 0 HA LEU A 4 21.313 7.256 -20.618 1.00 0.00 H new ATOM 0 HB2 LEU A 4 21.248 9.778 -20.430 1.00 0.00 H new ATOM 0 HB3 LEU A 4 22.643 9.711 -19.372 1.00 0.00 H new ATOM 0 HG LEU A 4 23.867 8.427 -21.225 1.00 0.00 H new ATOM 0 HD11 LEU A 4 22.919 8.650 -23.506 1.00 0.00 H new ATOM 0 HD12 LEU A 4 21.837 7.706 -22.454 1.00 0.00 H new ATOM 0 HD13 LEU A 4 21.458 9.405 -22.825 1.00 0.00 H new ATOM 0 HD21 LEU A 4 24.313 10.483 -22.540 1.00 0.00 H new ATOM 0 HD22 LEU A 4 22.851 11.236 -21.860 1.00 0.00 H new ATOM 0 HD23 LEU A 4 24.227 10.845 -20.800 1.00 0.00 H new ATOM 74 N GLU A 5 23.390 7.232 -18.062 1.00 0.00 N ATOM 75 CA GLU A 5 24.563 6.556 -17.515 1.00 0.00 C ATOM 76 C GLU A 5 24.378 5.039 -17.510 1.00 0.00 C ATOM 77 O GLU A 5 25.334 4.292 -17.721 1.00 0.00 O ATOM 78 CB GLU A 5 24.822 7.041 -16.087 1.00 0.00 C ATOM 79 CG GLU A 5 25.151 8.539 -16.106 1.00 0.00 C ATOM 80 CD GLU A 5 25.501 9.062 -14.709 1.00 0.00 C ATOM 81 OE1 GLU A 5 25.307 8.347 -13.736 1.00 0.00 O ATOM 82 OE2 GLU A 5 25.966 10.187 -14.631 1.00 0.00 O ATOM 0 H GLU A 5 22.919 7.860 -17.411 1.00 0.00 H new ATOM 0 HA GLU A 5 25.416 6.796 -18.150 1.00 0.00 H new ATOM 0 HB2 GLU A 5 23.946 6.858 -15.465 1.00 0.00 H new ATOM 0 HB3 GLU A 5 25.648 6.482 -15.646 1.00 0.00 H new ATOM 0 HG2 GLU A 5 25.987 8.719 -16.782 1.00 0.00 H new ATOM 0 HG3 GLU A 5 24.299 9.093 -16.499 1.00 0.00 H new ATOM 89 N GLY A 6 23.151 4.585 -17.270 1.00 0.00 N ATOM 90 CA GLY A 6 22.866 3.151 -17.231 1.00 0.00 C ATOM 91 C GLY A 6 22.851 2.571 -15.811 1.00 0.00 C ATOM 92 O GLY A 6 22.650 1.368 -15.642 1.00 0.00 O ATOM 0 H GLY A 6 22.342 5.183 -17.101 1.00 0.00 H new ATOM 0 HA2 GLY A 6 21.900 2.967 -17.701 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.614 2.623 -17.823 1.00 0.00 H new ATOM 96 N GLU A 7 23.061 3.403 -14.789 1.00 0.00 N ATOM 97 CA GLU A 7 23.042 2.933 -13.406 1.00 0.00 C ATOM 98 C GLU A 7 21.809 3.463 -12.682 1.00 0.00 C ATOM 99 O GLU A 7 21.350 4.573 -12.951 1.00 0.00 O ATOM 100 CB GLU A 7 24.304 3.403 -12.679 1.00 0.00 C ATOM 101 CG GLU A 7 25.541 2.805 -13.359 1.00 0.00 C ATOM 102 CD GLU A 7 26.831 3.174 -12.618 1.00 0.00 C ATOM 103 OE1 GLU A 7 26.792 4.019 -11.736 1.00 0.00 O ATOM 104 OE2 GLU A 7 27.853 2.597 -12.952 1.00 0.00 O ATOM 0 H GLU A 7 23.245 4.401 -14.894 1.00 0.00 H new ATOM 0 HA GLU A 7 23.010 1.843 -13.409 1.00 0.00 H new ATOM 0 HB2 GLU A 7 24.360 4.492 -12.692 1.00 0.00 H new ATOM 0 HB3 GLU A 7 24.268 3.098 -11.633 1.00 0.00 H new ATOM 0 HG2 GLU A 7 25.444 1.720 -13.402 1.00 0.00 H new ATOM 0 HG3 GLU A 7 25.598 3.161 -14.388 1.00 0.00 H new ATOM 111 N ILE A 8 21.277 2.662 -11.761 1.00 0.00 N ATOM 112 CA ILE A 8 20.088 3.052 -11.004 1.00 0.00 C ATOM 113 C ILE A 8 20.434 3.247 -9.524 1.00 0.00 C ATOM 114 O ILE A 8 21.458 2.739 -9.066 1.00 0.00 O ATOM 115 CB ILE A 8 18.987 1.992 -11.154 1.00 0.00 C ATOM 116 CG1 ILE A 8 19.452 0.643 -10.579 1.00 0.00 C ATOM 117 CG2 ILE A 8 18.652 1.833 -12.641 1.00 0.00 C ATOM 118 CD1 ILE A 8 19.078 0.549 -9.096 1.00 0.00 C ATOM 0 H ILE A 8 21.648 1.743 -11.521 1.00 0.00 H new ATOM 0 HA ILE A 8 19.721 3.998 -11.403 1.00 0.00 H new ATOM 0 HB ILE A 8 18.103 2.313 -10.603 1.00 0.00 H new ATOM 0 HG12 ILE A 8 18.991 -0.176 -11.131 1.00 0.00 H new ATOM 0 HG13 ILE A 8 20.531 0.540 -10.698 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.871 1.082 -12.760 1.00 0.00 H new ATOM 0 HG22 ILE A 8 18.303 2.786 -13.039 1.00 0.00 H new ATOM 0 HG23 ILE A 8 19.544 1.518 -13.183 1.00 0.00 H new ATOM 0 HD11 ILE A 8 19.411 -0.409 -8.697 1.00 0.00 H new ATOM 0 HD12 ILE A 8 19.560 1.358 -8.547 1.00 0.00 H new ATOM 0 HD13 ILE A 8 17.997 0.631 -8.988 1.00 0.00 H new ATOM 130 N PRO A 9 19.620 3.959 -8.770 1.00 0.00 N ATOM 131 CA PRO A 9 19.882 4.147 -7.310 1.00 0.00 C ATOM 132 C PRO A 9 20.057 2.811 -6.594 1.00 0.00 C ATOM 133 O PRO A 9 19.078 2.165 -6.220 1.00 0.00 O ATOM 134 CB PRO A 9 18.648 4.887 -6.789 1.00 0.00 C ATOM 135 CG PRO A 9 18.050 5.552 -7.980 1.00 0.00 C ATOM 136 CD PRO A 9 18.390 4.670 -9.180 1.00 0.00 C ATOM 0 HA PRO A 9 20.805 4.698 -7.132 1.00 0.00 H new ATOM 0 HB2 PRO A 9 17.941 4.196 -6.329 1.00 0.00 H new ATOM 0 HB3 PRO A 9 18.921 5.618 -6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 9 16.971 5.655 -7.867 1.00 0.00 H new ATOM 0 HG3 PRO A 9 18.454 6.556 -8.109 1.00 0.00 H new ATOM 0 HD2 PRO A 9 17.583 3.973 -9.403 1.00 0.00 H new ATOM 0 HD3 PRO A 9 18.555 5.265 -10.078 1.00 0.00 H new ATOM 144 N PHE A 10 21.308 2.403 -6.406 1.00 0.00 N ATOM 145 CA PHE A 10 21.594 1.130 -5.755 1.00 0.00 C ATOM 146 C PHE A 10 20.947 1.075 -4.367 1.00 0.00 C ATOM 147 O PHE A 10 20.763 2.121 -3.743 1.00 0.00 O ATOM 148 CB PHE A 10 23.106 0.940 -5.622 1.00 0.00 C ATOM 149 CG PHE A 10 23.778 0.548 -6.916 1.00 0.00 C ATOM 150 CD1 PHE A 10 23.586 -0.734 -7.444 1.00 0.00 C ATOM 151 CD2 PHE A 10 24.596 1.466 -7.586 1.00 0.00 C ATOM 152 CE1 PHE A 10 24.209 -1.097 -8.644 1.00 0.00 C ATOM 153 CE2 PHE A 10 25.218 1.103 -8.785 1.00 0.00 C ATOM 154 CZ PHE A 10 25.026 -0.178 -9.315 1.00 0.00 C ATOM 0 H PHE A 10 22.133 2.930 -6.692 1.00 0.00 H new ATOM 0 HA PHE A 10 21.179 0.330 -6.368 1.00 0.00 H new ATOM 0 HB2 PHE A 10 23.550 1.866 -5.257 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.304 0.174 -4.872 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.957 -1.443 -6.926 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.747 2.454 -7.177 1.00 0.00 H new ATOM 0 HE1 PHE A 10 24.060 -2.086 -9.052 1.00 0.00 H new ATOM 0 HE2 PHE A 10 25.847 1.812 -9.302 1.00 0.00 H new ATOM 0 HZ PHE A 10 25.507 -0.458 -10.240 1.00 0.00 H new ATOM 164 N PRO A 11 20.599 -0.095 -3.868 1.00 0.00 N ATOM 165 CA PRO A 11 19.949 -0.204 -2.525 1.00 0.00 C ATOM 166 C PRO A 11 20.810 0.402 -1.412 1.00 0.00 C ATOM 167 O PRO A 11 22.023 0.549 -1.582 1.00 0.00 O ATOM 168 CB PRO A 11 19.755 -1.708 -2.302 1.00 0.00 C ATOM 169 CG PRO A 11 19.846 -2.332 -3.652 1.00 0.00 C ATOM 170 CD PRO A 11 20.754 -1.430 -4.484 1.00 0.00 C ATOM 0 HA PRO A 11 19.010 0.349 -2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 11 20.519 -2.106 -1.634 1.00 0.00 H new ATOM 0 HB3 PRO A 11 18.789 -1.914 -1.840 1.00 0.00 H new ATOM 0 HG2 PRO A 11 20.255 -3.340 -3.587 1.00 0.00 H new ATOM 0 HG3 PRO A 11 18.860 -2.417 -4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 11 21.790 -1.767 -4.450 1.00 0.00 H new ATOM 0 HD3 PRO A 11 20.456 -1.422 -5.532 1.00 0.00 H new ATOM 178 N PRO A 12 20.228 0.749 -0.281 1.00 0.00 N ATOM 179 CA PRO A 12 21.010 1.341 0.847 1.00 0.00 C ATOM 180 C PRO A 12 22.178 0.447 1.252 1.00 0.00 C ATOM 181 O PRO A 12 23.332 0.867 1.216 1.00 0.00 O ATOM 182 CB PRO A 12 19.998 1.493 1.992 1.00 0.00 C ATOM 183 CG PRO A 12 18.822 0.660 1.612 1.00 0.00 C ATOM 184 CD PRO A 12 18.804 0.620 0.087 1.00 0.00 C ATOM 0 HA PRO A 12 21.460 2.294 0.570 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.425 1.158 2.937 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.711 2.536 2.124 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.906 -0.344 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 12 17.899 1.089 2.001 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.377 -0.311 -0.285 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.207 1.432 -0.328 1.00 0.00 H new ATOM 192 N THR A 13 21.878 -0.798 1.606 1.00 0.00 N ATOM 193 CA THR A 13 22.919 -1.731 2.039 1.00 0.00 C ATOM 194 C THR A 13 23.999 -1.953 0.971 1.00 0.00 C ATOM 195 O THR A 13 25.101 -2.397 1.292 1.00 0.00 O ATOM 196 CB THR A 13 22.288 -3.078 2.401 1.00 0.00 C ATOM 197 OG1 THR A 13 21.665 -3.631 1.251 1.00 0.00 O ATOM 198 CG2 THR A 13 21.245 -2.882 3.505 1.00 0.00 C ATOM 0 H THR A 13 20.934 -1.184 1.603 1.00 0.00 H new ATOM 0 HA THR A 13 23.402 -1.285 2.908 1.00 0.00 H new ATOM 0 HB THR A 13 23.064 -3.756 2.758 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.262 -4.494 1.481 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.799 -3.844 3.759 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.725 -2.460 4.388 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.468 -2.203 3.155 1.00 0.00 H new ATOM 206 N SER A 14 23.723 -1.591 -0.280 1.00 0.00 N ATOM 207 CA SER A 14 24.648 -1.874 -1.372 1.00 0.00 C ATOM 208 C SER A 14 25.738 -0.815 -1.386 1.00 0.00 C ATOM 209 O SER A 14 26.930 -1.118 -1.401 1.00 0.00 O ATOM 210 CB SER A 14 23.909 -1.879 -2.711 1.00 0.00 C ATOM 211 OG SER A 14 22.988 -2.962 -2.730 1.00 0.00 O ATOM 0 H SER A 14 22.872 -1.104 -0.560 1.00 0.00 H new ATOM 0 HA SER A 14 25.092 -2.858 -1.221 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.383 -0.935 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.619 -1.975 -3.532 1.00 0.00 H new ATOM 0 HG SER A 14 22.991 -3.378 -3.617 1.00 0.00 H new ATOM 217 N ILE A 15 25.307 0.439 -1.325 1.00 0.00 N ATOM 218 CA ILE A 15 26.239 1.550 -1.160 1.00 0.00 C ATOM 219 C ILE A 15 27.038 1.358 0.132 1.00 0.00 C ATOM 220 O ILE A 15 28.246 1.588 0.169 1.00 0.00 O ATOM 221 CB ILE A 15 25.473 2.878 -1.110 1.00 0.00 C ATOM 222 CG1 ILE A 15 24.646 3.041 -2.388 1.00 0.00 C ATOM 223 CG2 ILE A 15 26.460 4.044 -1.004 1.00 0.00 C ATOM 224 CD1 ILE A 15 23.746 4.272 -2.262 1.00 0.00 C ATOM 0 H ILE A 15 24.326 0.712 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 15 26.923 1.573 -2.008 1.00 0.00 H new ATOM 0 HB ILE A 15 24.815 2.876 -0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 15 25.306 3.147 -3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 15 24.040 2.151 -2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 15 25.910 4.984 -0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.054 3.937 -0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 15 27.120 4.042 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 15 23.158 4.387 -3.172 1.00 0.00 H new ATOM 0 HD12 ILE A 15 23.077 4.148 -1.411 1.00 0.00 H new ATOM 0 HD13 ILE A 15 24.362 5.159 -2.113 1.00 0.00 H new ATOM 236 N LEU A 16 26.360 0.893 1.180 1.00 0.00 N ATOM 237 CA LEU A 16 27.034 0.624 2.446 1.00 0.00 C ATOM 238 C LEU A 16 28.084 -0.474 2.279 1.00 0.00 C ATOM 239 O LEU A 16 29.148 -0.420 2.888 1.00 0.00 O ATOM 240 CB LEU A 16 26.014 0.206 3.508 1.00 0.00 C ATOM 241 CG LEU A 16 25.066 1.372 3.800 1.00 0.00 C ATOM 242 CD1 LEU A 16 23.919 0.886 4.688 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.830 2.482 4.524 1.00 0.00 C ATOM 0 H LEU A 16 25.359 0.697 1.178 1.00 0.00 H new ATOM 0 HA LEU A 16 27.534 1.538 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.447 -0.658 3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.528 -0.095 4.421 1.00 0.00 H new ATOM 0 HG LEU A 16 24.665 1.756 2.862 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.244 1.716 4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.373 0.093 4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.322 0.502 5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.155 3.312 4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.230 2.096 5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 16 26.650 2.829 3.895 1.00 0.00 H new ATOM 255 N LEU A 17 27.792 -1.465 1.440 1.00 0.00 N ATOM 256 CA LEU A 17 28.704 -2.587 1.246 1.00 0.00 C ATOM 257 C LEU A 17 30.031 -2.100 0.679 1.00 0.00 C ATOM 258 O LEU A 17 31.101 -2.473 1.159 1.00 0.00 O ATOM 259 CB LEU A 17 28.077 -3.606 0.290 1.00 0.00 C ATOM 260 CG LEU A 17 28.973 -4.844 0.188 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.896 -5.638 1.494 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.492 -5.722 -0.968 1.00 0.00 C ATOM 0 H LEU A 17 26.936 -1.513 0.887 1.00 0.00 H new ATOM 0 HA LEU A 17 28.886 -3.060 2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.087 -3.891 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.945 -3.160 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 17 30.003 -4.535 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.533 -6.519 1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.233 -5.013 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.866 -5.949 1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.128 -6.604 -1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.463 -6.031 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.543 -5.158 -1.899 1.00 0.00 H new ATOM 274 N LEU A 18 29.953 -1.240 -0.330 1.00 0.00 N ATOM 275 CA LEU A 18 31.159 -0.670 -0.922 1.00 0.00 C ATOM 276 C LEU A 18 31.939 0.104 0.134 1.00 0.00 C ATOM 277 O LEU A 18 33.161 -0.020 0.237 1.00 0.00 O ATOM 278 CB LEU A 18 30.800 0.259 -2.083 1.00 0.00 C ATOM 279 CG LEU A 18 30.493 -0.571 -3.332 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.066 -1.115 -3.251 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.631 0.310 -4.574 1.00 0.00 C ATOM 0 H LEU A 18 29.079 -0.925 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 18 31.776 -1.484 -1.303 1.00 0.00 H new ATOM 0 HB2 LEU A 18 29.937 0.870 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.625 0.943 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 18 31.194 -1.403 -3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.851 -1.705 -4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.966 -1.743 -2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.363 -0.284 -3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.413 -0.280 -5.464 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.930 1.142 -4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.649 0.696 -4.635 1.00 0.00 H new ATOM 293 N LEU A 19 31.220 0.870 0.951 1.00 0.00 N ATOM 294 CA LEU A 19 31.861 1.622 2.024 1.00 0.00 C ATOM 295 C LEU A 19 32.615 0.674 2.956 1.00 0.00 C ATOM 296 O LEU A 19 33.750 0.939 3.352 1.00 0.00 O ATOM 297 CB LEU A 19 30.806 2.396 2.819 1.00 0.00 C ATOM 298 CG LEU A 19 31.490 3.297 3.849 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.136 4.487 3.136 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.448 3.808 4.847 1.00 0.00 C ATOM 0 H LEU A 19 30.208 0.985 0.892 1.00 0.00 H new ATOM 0 HA LEU A 19 32.569 2.325 1.585 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.197 2.997 2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.133 1.701 3.321 1.00 0.00 H new ATOM 0 HG LEU A 19 32.256 2.730 4.378 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.624 5.130 3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.876 4.125 2.422 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.370 5.055 2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.933 4.450 5.582 1.00 0.00 H new ATOM 0 HD22 LEU A 19 29.684 4.376 4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.984 2.962 5.354 1.00 0.00 H new ATOM 312 N ALA A 20 31.994 -0.462 3.258 1.00 0.00 N ATOM 313 CA ALA A 20 32.590 -1.425 4.175 1.00 0.00 C ATOM 314 C ALA A 20 33.908 -1.953 3.624 1.00 0.00 C ATOM 315 O ALA A 20 34.893 -2.063 4.351 1.00 0.00 O ATOM 316 CB ALA A 20 31.627 -2.593 4.403 1.00 0.00 C ATOM 0 H ALA A 20 31.085 -0.736 2.884 1.00 0.00 H new ATOM 0 HA ALA A 20 32.784 -0.921 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.079 -3.309 5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.696 -2.219 4.830 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.419 -3.084 3.452 1.00 0.00 H new ATOM 322 N CYS A 21 33.934 -2.251 2.330 1.00 0.00 N ATOM 323 CA CYS A 21 35.127 -2.808 1.709 1.00 0.00 C ATOM 324 C CYS A 21 36.306 -1.852 1.848 1.00 0.00 C ATOM 325 O CYS A 21 37.405 -2.259 2.219 1.00 0.00 O ATOM 326 CB CYS A 21 34.864 -3.085 0.228 1.00 0.00 C ATOM 327 SG CYS A 21 33.586 -4.357 0.069 1.00 0.00 S ATOM 0 H CYS A 21 33.147 -2.117 1.695 1.00 0.00 H new ATOM 0 HA CYS A 21 35.372 -3.741 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.546 -2.171 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.782 -3.413 -0.260 1.00 0.00 H new ATOM 0 HG CYS A 21 32.446 -3.879 0.470 1.00 0.00 H new ATOM 333 N ILE A 22 36.062 -0.573 1.586 1.00 0.00 N ATOM 334 CA ILE A 22 37.138 0.413 1.596 1.00 0.00 C ATOM 335 C ILE A 22 37.789 0.462 2.977 1.00 0.00 C ATOM 336 O ILE A 22 39.006 0.320 3.116 1.00 0.00 O ATOM 337 CB ILE A 22 36.582 1.794 1.221 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.931 1.722 -0.163 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.713 2.828 1.184 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.189 3.027 -0.450 1.00 0.00 C ATOM 0 H ILE A 22 35.140 -0.197 1.366 1.00 0.00 H new ATOM 0 HA ILE A 22 37.893 0.126 0.864 1.00 0.00 H new ATOM 0 HB ILE A 22 35.845 2.091 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.691 1.549 -0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.239 0.881 -0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.306 3.803 0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.184 2.888 2.165 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.455 2.529 0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.727 2.973 -1.436 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.418 3.181 0.305 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.893 3.859 -0.424 1.00 0.00 H new ATOM 352 N PHE A 23 36.961 0.635 3.999 1.00 0.00 N ATOM 353 CA PHE A 23 37.473 0.736 5.362 1.00 0.00 C ATOM 354 C PHE A 23 38.188 -0.548 5.777 1.00 0.00 C ATOM 355 O PHE A 23 39.260 -0.506 6.382 1.00 0.00 O ATOM 356 CB PHE A 23 36.334 1.033 6.340 1.00 0.00 C ATOM 357 CG PHE A 23 35.946 2.493 6.386 1.00 0.00 C ATOM 358 CD1 PHE A 23 34.959 2.987 5.525 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.578 3.355 7.291 1.00 0.00 C ATOM 360 CE1 PHE A 23 34.603 4.340 5.570 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.223 4.708 7.335 1.00 0.00 C ATOM 362 CZ PHE A 23 35.235 5.201 6.475 1.00 0.00 C ATOM 0 H PHE A 23 35.947 0.708 3.915 1.00 0.00 H new ATOM 0 HA PHE A 23 38.191 1.556 5.388 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.462 0.442 6.060 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.630 0.712 7.339 1.00 0.00 H new ATOM 0 HD1 PHE A 23 34.472 2.324 4.826 1.00 0.00 H new ATOM 0 HD2 PHE A 23 37.340 2.975 7.956 1.00 0.00 H new ATOM 0 HE1 PHE A 23 33.840 4.720 4.906 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.712 5.372 8.033 1.00 0.00 H new ATOM 0 HZ PHE A 23 34.960 6.245 6.510 1.00 0.00 H new ATOM 372 N LEU A 24 37.613 -1.689 5.416 1.00 0.00 N ATOM 373 CA LEU A 24 38.139 -2.971 5.861 1.00 0.00 C ATOM 374 C LEU A 24 39.565 -3.181 5.365 1.00 0.00 C ATOM 375 O LEU A 24 40.431 -3.599 6.132 1.00 0.00 O ATOM 376 CB LEU A 24 37.245 -4.102 5.349 1.00 0.00 C ATOM 377 CG LEU A 24 37.703 -5.435 5.944 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.365 -5.472 7.436 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.985 -6.583 5.231 1.00 0.00 C ATOM 0 H LEU A 24 36.788 -1.752 4.820 1.00 0.00 H new ATOM 0 HA LEU A 24 38.151 -2.975 6.951 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.207 -3.909 5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.286 -4.146 4.261 1.00 0.00 H new ATOM 0 HG LEU A 24 38.780 -5.540 5.813 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.691 -6.422 7.860 1.00 0.00 H new ATOM 0 HD12 LEU A 24 37.874 -4.654 7.945 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.288 -5.367 7.568 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.310 -7.534 5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.908 -6.476 5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.225 -6.558 4.168 1.00 0.00 H new ATOM 391 N ILE A 25 39.814 -2.868 4.096 1.00 0.00 N ATOM 392 CA ILE A 25 41.133 -3.117 3.518 1.00 0.00 C ATOM 393 C ILE A 25 42.198 -2.210 4.132 1.00 0.00 C ATOM 394 O ILE A 25 43.299 -2.674 4.434 1.00 0.00 O ATOM 395 CB ILE A 25 41.106 -2.986 1.990 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.588 -1.609 1.561 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.190 -4.070 1.414 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.723 -1.461 0.044 1.00 0.00 C ATOM 0 H ILE A 25 39.136 -2.450 3.459 1.00 0.00 H new ATOM 0 HA ILE A 25 41.403 -4.145 3.759 1.00 0.00 H new ATOM 0 HB ILE A 25 42.122 -3.103 1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.545 -1.493 1.857 1.00 0.00 H new ATOM 0 HG13 ILE A 25 41.152 -0.824 2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.164 -3.985 0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.570 -5.053 1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.183 -3.944 1.812 1.00 0.00 H new ATOM 0 HD11 ILE A 25 40.354 -0.481 -0.260 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.771 -1.558 -0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.140 -2.238 -0.451 1.00 0.00 H new ATOM 410 N LYS A 26 41.869 -0.939 4.359 1.00 0.00 N ATOM 411 CA LYS A 26 42.842 -0.013 4.934 1.00 0.00 C ATOM 412 C LYS A 26 43.300 -0.493 6.307 1.00 0.00 C ATOM 413 O LYS A 26 44.482 -0.415 6.640 1.00 0.00 O ATOM 414 CB LYS A 26 42.240 1.389 5.054 1.00 0.00 C ATOM 415 CG LYS A 26 41.963 1.950 3.657 1.00 0.00 C ATOM 416 CD LYS A 26 41.473 3.395 3.774 1.00 0.00 C ATOM 417 CE LYS A 26 41.097 3.920 2.387 1.00 0.00 C ATOM 418 NZ LYS A 26 40.933 5.400 2.446 1.00 0.00 N ATOM 0 H LYS A 26 40.955 -0.533 4.158 1.00 0.00 H new ATOM 0 HA LYS A 26 43.705 0.024 4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.316 1.351 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.925 2.045 5.591 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.868 1.910 3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 26 41.214 1.341 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.611 3.445 4.439 1.00 0.00 H new ATOM 0 HD3 LYS A 26 42.251 4.020 4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.870 3.657 1.665 1.00 0.00 H new ATOM 0 HE3 LYS A 26 40.172 3.454 2.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.677 5.759 1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.181 5.639 3.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.826 5.836 2.752 1.00 0.00 H new ATOM 432 N ILE A 27 42.356 -0.989 7.100 1.00 0.00 N ATOM 433 CA ILE A 27 42.677 -1.491 8.434 1.00 0.00 C ATOM 434 C ILE A 27 43.449 -2.809 8.351 1.00 0.00 C ATOM 435 O ILE A 27 44.395 -3.033 9.105 1.00 0.00 O ATOM 436 CB ILE A 27 41.388 -1.688 9.247 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.610 -0.369 9.309 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.729 -2.126 10.675 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.246 -0.606 9.963 1.00 0.00 C ATOM 0 H ILE A 27 41.370 -1.055 6.847 1.00 0.00 H new ATOM 0 HA ILE A 27 43.308 -0.755 8.933 1.00 0.00 H new ATOM 0 HB ILE A 27 40.784 -2.455 8.763 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.173 0.371 9.878 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.478 0.034 8.305 1.00 0.00 H new ATOM 0 HG21 ILE A 27 40.809 -2.263 11.243 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.280 -3.066 10.645 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.341 -1.361 11.154 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.695 0.333 10.006 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.682 -1.331 9.376 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.389 -0.989 10.973 1.00 0.00 H new ATOM 451 N LEU A 28 43.036 -3.674 7.432 1.00 0.00 N ATOM 452 CA LEU A 28 43.622 -5.006 7.315 1.00 0.00 C ATOM 453 C LEU A 28 45.123 -4.931 7.054 1.00 0.00 C ATOM 454 O LEU A 28 45.897 -5.726 7.586 1.00 0.00 O ATOM 455 CB LEU A 28 42.946 -5.761 6.167 1.00 0.00 C ATOM 456 CG LEU A 28 43.386 -7.228 6.176 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.515 -8.020 7.155 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.237 -7.814 4.769 1.00 0.00 C ATOM 0 H LEU A 28 42.297 -3.478 6.756 1.00 0.00 H new ATOM 0 HA LEU A 28 43.464 -5.531 8.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 41.862 -5.697 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.206 -5.300 5.214 1.00 0.00 H new ATOM 0 HG LEU A 28 44.429 -7.291 6.488 1.00 0.00 H new ATOM 0 HD11 LEU A 28 42.830 -9.064 7.160 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.623 -7.604 8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 28 41.471 -7.957 6.846 1.00 0.00 H new ATOM 0 HD21 LEU A 28 43.550 -8.858 4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 28 42.195 -7.749 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.860 -7.252 4.073 1.00 0.00 H new ATOM 470 N ALA A 29 45.528 -3.968 6.235 1.00 0.00 N ATOM 471 CA ALA A 29 46.931 -3.836 5.854 1.00 0.00 C ATOM 472 C ALA A 29 47.850 -3.775 7.074 1.00 0.00 C ATOM 473 O ALA A 29 48.983 -4.253 7.022 1.00 0.00 O ATOM 474 CB ALA A 29 47.122 -2.574 5.013 1.00 0.00 C ATOM 0 H ALA A 29 44.909 -3.270 5.823 1.00 0.00 H new ATOM 0 HA ALA A 29 47.199 -4.719 5.274 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.171 -2.480 4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.509 -2.640 4.114 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.823 -1.701 5.593 1.00 0.00 H new ATOM 480 N ALA A 30 47.369 -3.190 8.170 1.00 0.00 N ATOM 481 CA ALA A 30 48.197 -3.015 9.363 1.00 0.00 C ATOM 482 C ALA A 30 47.671 -3.834 10.540 1.00 0.00 C ATOM 483 O ALA A 30 48.323 -4.771 11.005 1.00 0.00 O ATOM 484 CB ALA A 30 48.228 -1.537 9.753 1.00 0.00 C ATOM 0 H ALA A 30 46.418 -2.832 8.257 1.00 0.00 H new ATOM 0 HA ALA A 30 49.201 -3.366 9.126 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.845 -1.408 10.642 1.00 0.00 H new ATOM 0 HB2 ALA A 30 48.646 -0.953 8.933 1.00 0.00 H new ATOM 0 HB3 ALA A 30 47.215 -1.195 9.962 1.00 0.00 H new ATOM 490 N SER A 31 46.483 -3.482 11.020 1.00 0.00 N ATOM 491 CA SER A 31 45.941 -4.100 12.227 1.00 0.00 C ATOM 492 C SER A 31 45.924 -5.623 12.121 1.00 0.00 C ATOM 493 O SER A 31 46.311 -6.318 13.060 1.00 0.00 O ATOM 494 CB SER A 31 44.521 -3.593 12.476 1.00 0.00 C ATOM 495 OG SER A 31 44.096 -4.011 13.765 1.00 0.00 O ATOM 0 H SER A 31 45.880 -2.777 10.596 1.00 0.00 H new ATOM 0 HA SER A 31 46.588 -3.824 13.060 1.00 0.00 H new ATOM 0 HB2 SER A 31 44.492 -2.506 12.405 1.00 0.00 H new ATOM 0 HB3 SER A 31 43.845 -3.980 11.714 1.00 0.00 H new ATOM 0 HG SER A 31 43.186 -3.687 13.930 1.00 0.00 H new ATOM 501 N ALA A 32 45.502 -6.139 10.970 1.00 0.00 N ATOM 502 CA ALA A 32 45.409 -7.584 10.791 1.00 0.00 C ATOM 503 C ALA A 32 46.786 -8.235 10.869 1.00 0.00 C ATOM 504 O ALA A 32 46.950 -9.278 11.499 1.00 0.00 O ATOM 505 CB ALA A 32 44.767 -7.913 9.442 1.00 0.00 C ATOM 0 H ALA A 32 45.223 -5.588 10.159 1.00 0.00 H new ATOM 0 HA ALA A 32 44.788 -7.980 11.595 1.00 0.00 H new ATOM 0 HB1 ALA A 32 44.705 -8.995 9.323 1.00 0.00 H new ATOM 0 HB2 ALA A 32 43.765 -7.485 9.402 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.373 -7.494 8.639 1.00 0.00 H new ATOM 511 N LEU A 33 47.781 -7.602 10.255 1.00 0.00 N ATOM 512 CA LEU A 33 49.121 -8.179 10.211 1.00 0.00 C ATOM 513 C LEU A 33 49.651 -8.416 11.623 1.00 0.00 C ATOM 514 O LEU A 33 50.276 -9.439 11.898 1.00 0.00 O ATOM 515 CB LEU A 33 50.065 -7.241 9.457 1.00 0.00 C ATOM 516 CG LEU A 33 51.431 -7.910 9.285 1.00 0.00 C ATOM 517 CD1 LEU A 33 51.316 -9.053 8.275 1.00 0.00 C ATOM 518 CD2 LEU A 33 52.440 -6.881 8.773 1.00 0.00 C ATOM 0 H LEU A 33 47.688 -6.701 9.786 1.00 0.00 H new ATOM 0 HA LEU A 33 49.069 -9.136 9.693 1.00 0.00 H new ATOM 0 HB2 LEU A 33 49.645 -6.994 8.482 1.00 0.00 H new ATOM 0 HB3 LEU A 33 50.175 -6.304 10.003 1.00 0.00 H new ATOM 0 HG LEU A 33 51.766 -8.304 10.245 1.00 0.00 H new ATOM 0 HD11 LEU A 33 52.289 -9.529 8.152 1.00 0.00 H new ATOM 0 HD12 LEU A 33 50.595 -9.787 8.636 1.00 0.00 H new ATOM 0 HD13 LEU A 33 50.982 -8.658 7.315 1.00 0.00 H new ATOM 0 HD21 LEU A 33 53.413 -7.356 8.650 1.00 0.00 H new ATOM 0 HD22 LEU A 33 52.104 -6.488 7.813 1.00 0.00 H new ATOM 0 HD23 LEU A 33 52.523 -6.064 9.490 1.00 0.00 H new ATOM 530 N TRP A 34 49.396 -7.462 12.512 1.00 0.00 N ATOM 531 CA TRP A 34 49.859 -7.573 13.892 1.00 0.00 C ATOM 532 C TRP A 34 49.109 -8.665 14.657 1.00 0.00 C ATOM 533 O TRP A 34 49.723 -9.497 15.325 1.00 0.00 O ATOM 534 CB TRP A 34 49.675 -6.236 14.611 1.00 0.00 C ATOM 535 CG TRP A 34 50.552 -5.149 14.076 1.00 0.00 C ATOM 536 CD1 TRP A 34 50.129 -4.114 13.315 1.00 0.00 C ATOM 537 CD2 TRP A 34 51.989 -4.971 14.246 1.00 0.00 C ATOM 538 NE1 TRP A 34 51.212 -3.311 13.008 1.00 0.00 N ATOM 539 CE2 TRP A 34 52.381 -3.797 13.557 1.00 0.00 C ATOM 540 CE3 TRP A 34 52.978 -5.706 14.921 1.00 0.00 C ATOM 541 CZ2 TRP A 34 53.711 -3.368 13.542 1.00 0.00 C ATOM 542 CZ3 TRP A 34 54.315 -5.279 14.908 1.00 0.00 C ATOM 543 CH2 TRP A 34 54.681 -4.113 14.221 1.00 0.00 C ATOM 0 H TRP A 34 48.876 -6.609 12.305 1.00 0.00 H new ATOM 0 HA TRP A 34 50.915 -7.842 13.864 1.00 0.00 H new ATOM 0 HB2 TRP A 34 48.633 -5.927 14.527 1.00 0.00 H new ATOM 0 HB3 TRP A 34 49.883 -6.371 15.672 1.00 0.00 H new ATOM 0 HD1 TRP A 34 49.111 -3.943 12.999 1.00 0.00 H new ATOM 0 HE1 TRP A 34 51.154 -2.463 12.444 1.00 0.00 H new ATOM 0 HE3 TRP A 34 52.708 -6.606 15.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 53.988 -2.469 13.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 55.067 -5.852 15.430 1.00 0.00 H new ATOM 0 HH2 TRP A 34 55.712 -3.790 14.216 1.00 0.00 H new ATOM 554 N ALA A 35 47.785 -8.659 14.553 1.00 0.00 N ATOM 555 CA ALA A 35 46.955 -9.596 15.308 1.00 0.00 C ATOM 556 C ALA A 35 47.223 -11.047 14.913 1.00 0.00 C ATOM 557 O ALA A 35 47.149 -11.946 15.751 1.00 0.00 O ATOM 558 CB ALA A 35 45.477 -9.276 15.079 1.00 0.00 C ATOM 0 H ALA A 35 47.262 -8.018 13.956 1.00 0.00 H new ATOM 0 HA ALA A 35 47.209 -9.482 16.362 1.00 0.00 H new ATOM 0 HB1 ALA A 35 44.861 -9.976 15.643 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.269 -8.259 15.413 1.00 0.00 H new ATOM 0 HB3 ALA A 35 45.246 -9.364 14.017 1.00 0.00 H new ATOM 564 N ALA A 36 47.538 -11.274 13.643 1.00 0.00 N ATOM 565 CA ALA A 36 47.752 -12.631 13.148 1.00 0.00 C ATOM 566 C ALA A 36 48.860 -13.337 13.926 1.00 0.00 C ATOM 567 O ALA A 36 48.791 -14.544 14.159 1.00 0.00 O ATOM 568 CB ALA A 36 48.119 -12.589 11.663 1.00 0.00 C ATOM 0 H ALA A 36 47.651 -10.543 12.941 1.00 0.00 H new ATOM 0 HA ALA A 36 46.826 -13.190 13.286 1.00 0.00 H new ATOM 0 HB1 ALA A 36 48.278 -13.604 11.299 1.00 0.00 H new ATOM 0 HB2 ALA A 36 47.309 -12.124 11.101 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.032 -12.009 11.530 1.00 0.00 H new ATOM 574 N ALA A 37 49.879 -12.583 14.325 1.00 0.00 N ATOM 575 CA ALA A 37 50.989 -13.158 15.077 1.00 0.00 C ATOM 576 C ALA A 37 50.497 -13.754 16.393 1.00 0.00 C ATOM 577 O ALA A 37 50.940 -14.826 16.804 1.00 0.00 O ATOM 578 CB ALA A 37 52.039 -12.082 15.362 1.00 0.00 C ATOM 0 H ALA A 37 49.960 -11.583 14.143 1.00 0.00 H new ATOM 0 HA ALA A 37 51.435 -13.952 14.478 1.00 0.00 H new ATOM 0 HB1 ALA A 37 52.865 -12.519 15.924 1.00 0.00 H new ATOM 0 HB2 ALA A 37 52.413 -11.680 14.420 1.00 0.00 H new ATOM 0 HB3 ALA A 37 51.588 -11.279 15.945 1.00 0.00 H new ATOM 584 N TRP A 38 49.577 -13.051 17.050 1.00 0.00 N ATOM 585 CA TRP A 38 49.021 -13.525 18.313 1.00 0.00 C ATOM 586 C TRP A 38 48.318 -14.869 18.140 1.00 0.00 C ATOM 587 O TRP A 38 48.386 -15.731 19.017 1.00 0.00 O ATOM 588 CB TRP A 38 48.030 -12.500 18.864 1.00 0.00 C ATOM 589 CG TRP A 38 47.527 -12.838 20.232 1.00 0.00 C ATOM 590 CD1 TRP A 38 46.264 -13.222 20.522 1.00 0.00 C ATOM 591 CD2 TRP A 38 48.255 -12.833 21.496 1.00 0.00 C ATOM 592 NE1 TRP A 38 46.166 -13.451 21.882 1.00 0.00 N ATOM 593 CE2 TRP A 38 47.366 -13.226 22.526 1.00 0.00 C ATOM 594 CE3 TRP A 38 49.582 -12.530 21.844 1.00 0.00 C ATOM 595 CZ2 TRP A 38 47.783 -13.315 23.857 1.00 0.00 C ATOM 596 CZ3 TRP A 38 50.005 -12.618 23.178 1.00 0.00 C ATOM 597 CH2 TRP A 38 49.109 -13.009 24.183 1.00 0.00 C ATOM 0 H TRP A 38 49.203 -12.157 16.731 1.00 0.00 H new ATOM 0 HA TRP A 38 49.846 -13.655 19.014 1.00 0.00 H new ATOM 0 HB2 TRP A 38 48.509 -11.521 18.892 1.00 0.00 H new ATOM 0 HB3 TRP A 38 47.183 -12.421 18.182 1.00 0.00 H new ATOM 0 HD1 TRP A 38 45.462 -13.332 19.807 1.00 0.00 H new ATOM 0 HE1 TRP A 38 45.311 -13.750 22.352 1.00 0.00 H new ATOM 0 HE3 TRP A 38 50.281 -12.227 21.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 47.088 -13.617 24.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 51.028 -12.383 23.433 1.00 0.00 H new ATOM 0 HH2 TRP A 38 49.442 -13.074 25.208 1.00 0.00 H new ATOM 608 N HIS A 39 47.643 -15.046 17.007 1.00 0.00 N ATOM 609 CA HIS A 39 46.883 -16.267 16.758 1.00 0.00 C ATOM 610 C HIS A 39 47.629 -17.181 15.792 1.00 0.00 C ATOM 611 O HIS A 39 48.736 -16.869 15.354 1.00 0.00 O ATOM 612 CB HIS A 39 45.514 -15.917 16.172 1.00 0.00 C ATOM 613 CG HIS A 39 44.660 -15.092 17.097 1.00 0.00 C ATOM 614 ND1 HIS A 39 44.642 -13.708 17.048 1.00 0.00 N ATOM 615 CD2 HIS A 39 43.789 -15.443 18.099 1.00 0.00 C ATOM 616 CE1 HIS A 39 43.787 -13.279 17.993 1.00 0.00 C ATOM 617 NE2 HIS A 39 43.239 -14.295 18.663 1.00 0.00 N ATOM 0 H HIS A 39 47.607 -14.363 16.250 1.00 0.00 H new ATOM 0 HA HIS A 39 46.754 -16.789 17.706 1.00 0.00 H new ATOM 0 HB2 HIS A 39 45.655 -15.373 15.238 1.00 0.00 H new ATOM 0 HB3 HIS A 39 44.986 -16.838 15.927 1.00 0.00 H new ATOM 0 HD1 HIS A 39 45.180 -13.121 16.411 1.00 0.00 H new ATOM 0 HD2 HIS A 39 43.565 -16.455 18.403 1.00 0.00 H new ATOM 0 HE1 HIS A 39 43.570 -12.239 18.186 1.00 0.00 H new ATOM 625 N GLY A 40 47.012 -18.312 15.463 1.00 0.00 N ATOM 626 CA GLY A 40 47.633 -19.279 14.566 1.00 0.00 C ATOM 627 C GLY A 40 47.610 -18.779 13.126 1.00 0.00 C ATOM 628 O GLY A 40 47.169 -17.663 12.853 1.00 0.00 O ATOM 0 H GLY A 40 46.088 -18.580 15.802 1.00 0.00 H new ATOM 0 HA2 GLY A 40 48.662 -19.460 14.876 1.00 0.00 H new ATOM 0 HA3 GLY A 40 47.108 -20.232 14.633 1.00 0.00 H new ATOM 632 N GLN A 41 48.087 -19.612 12.206 1.00 0.00 N ATOM 633 CA GLN A 41 48.167 -19.219 10.804 1.00 0.00 C ATOM 634 C GLN A 41 46.790 -18.849 10.261 1.00 0.00 C ATOM 635 O GLN A 41 46.649 -17.874 9.523 1.00 0.00 O ATOM 636 CB GLN A 41 48.751 -20.367 9.975 1.00 0.00 C ATOM 637 CG GLN A 41 50.151 -20.736 10.479 1.00 0.00 C ATOM 638 CD GLN A 41 51.092 -19.534 10.406 1.00 0.00 C ATOM 639 OE1 GLN A 41 51.174 -18.871 9.373 1.00 0.00 O ATOM 640 NE2 GLN A 41 51.810 -19.216 11.448 1.00 0.00 N ATOM 0 H GLN A 41 48.421 -20.555 12.404 1.00 0.00 H new ATOM 0 HA GLN A 41 48.815 -18.346 10.732 1.00 0.00 H new ATOM 0 HB2 GLN A 41 48.096 -21.236 10.035 1.00 0.00 H new ATOM 0 HB3 GLN A 41 48.801 -20.077 8.926 1.00 0.00 H new ATOM 0 HG2 GLN A 41 50.089 -21.093 11.507 1.00 0.00 H new ATOM 0 HG3 GLN A 41 50.553 -21.554 9.881 1.00 0.00 H new ATOM 0 HE21 GLN A 41 51.740 -19.768 12.303 1.00 0.00 H new ATOM 0 HE22 GLN A 41 52.441 -18.416 11.407 1.00 0.00 H new ATOM 649 N LYS A 42 45.775 -19.629 10.628 1.00 0.00 N ATOM 650 CA LYS A 42 44.408 -19.371 10.176 1.00 0.00 C ATOM 651 C LYS A 42 44.355 -19.231 8.645 1.00 0.00 C ATOM 652 O LYS A 42 44.238 -18.115 8.133 1.00 0.00 O ATOM 653 CB LYS A 42 43.869 -18.098 10.854 1.00 0.00 C ATOM 654 CG LYS A 42 43.084 -18.448 12.124 1.00 0.00 C ATOM 655 CD LYS A 42 44.030 -19.030 13.177 1.00 0.00 C ATOM 656 CE LYS A 42 43.217 -19.532 14.371 1.00 0.00 C ATOM 657 NZ LYS A 42 44.133 -19.824 15.510 1.00 0.00 N ATOM 0 H LYS A 42 45.872 -20.443 11.235 1.00 0.00 H new ATOM 0 HA LYS A 42 43.780 -20.217 10.457 1.00 0.00 H new ATOM 0 HB2 LYS A 42 44.697 -17.435 11.104 1.00 0.00 H new ATOM 0 HB3 LYS A 42 43.225 -17.556 10.161 1.00 0.00 H new ATOM 0 HG2 LYS A 42 42.593 -17.557 12.516 1.00 0.00 H new ATOM 0 HG3 LYS A 42 42.299 -19.167 11.890 1.00 0.00 H new ATOM 0 HD2 LYS A 42 44.610 -19.848 12.748 1.00 0.00 H new ATOM 0 HD3 LYS A 42 44.742 -18.271 13.501 1.00 0.00 H new ATOM 0 HE2 LYS A 42 42.482 -18.783 14.665 1.00 0.00 H new ATOM 0 HE3 LYS A 42 42.664 -20.430 14.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 43.750 -20.612 16.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 45.071 -20.083 15.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 44.218 -18.980 16.112 1.00 0.00 H new ATOM 671 N PRO A 43 44.456 -20.317 7.904 1.00 0.00 N ATOM 672 CA PRO A 43 44.451 -20.248 6.410 1.00 0.00 C ATOM 673 C PRO A 43 43.335 -19.358 5.868 1.00 0.00 C ATOM 674 O PRO A 43 42.189 -19.789 5.743 1.00 0.00 O ATOM 675 CB PRO A 43 44.247 -21.699 5.968 1.00 0.00 C ATOM 676 CG PRO A 43 44.786 -22.527 7.083 1.00 0.00 C ATOM 677 CD PRO A 43 44.583 -21.718 8.363 1.00 0.00 C ATOM 0 HA PRO A 43 45.373 -19.808 6.030 1.00 0.00 H new ATOM 0 HB2 PRO A 43 43.193 -21.913 5.793 1.00 0.00 H new ATOM 0 HB3 PRO A 43 44.773 -21.904 5.035 1.00 0.00 H new ATOM 0 HG2 PRO A 43 44.266 -23.483 7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 43 45.842 -22.747 6.927 1.00 0.00 H new ATOM 0 HD2 PRO A 43 43.691 -22.042 8.899 1.00 0.00 H new ATOM 0 HD3 PRO A 43 45.425 -21.837 9.045 1.00 0.00 H new ATOM 685 N GLY A 44 43.681 -18.115 5.547 1.00 0.00 N ATOM 686 CA GLY A 44 42.707 -17.172 5.013 1.00 0.00 C ATOM 687 C GLY A 44 42.662 -17.237 3.491 1.00 0.00 C ATOM 688 O GLY A 44 43.318 -18.078 2.875 1.00 0.00 O ATOM 0 H GLY A 44 44.624 -17.740 5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 44 41.720 -17.394 5.419 1.00 0.00 H new ATOM 0 HA3 GLY A 44 42.963 -16.161 5.330 1.00 0.00 H new ATOM 692 N THR A 45 41.884 -16.344 2.888 1.00 0.00 N ATOM 693 CA THR A 45 41.773 -16.297 1.435 1.00 0.00 C ATOM 694 C THR A 45 42.992 -15.607 0.831 1.00 0.00 C ATOM 695 O THR A 45 43.456 -14.587 1.340 1.00 0.00 O ATOM 696 CB THR A 45 40.503 -15.545 1.032 1.00 0.00 C ATOM 697 OG1 THR A 45 39.383 -16.129 1.681 1.00 0.00 O ATOM 698 CG2 THR A 45 40.317 -15.625 -0.484 1.00 0.00 C ATOM 0 H THR A 45 41.324 -15.647 3.380 1.00 0.00 H new ATOM 0 HA THR A 45 41.722 -17.318 1.057 1.00 0.00 H new ATOM 0 HB THR A 45 40.591 -14.500 1.328 1.00 0.00 H new ATOM 0 HG1 THR A 45 38.569 -15.647 1.425 1.00 0.00 H new ATOM 0 HG21 THR A 45 39.412 -15.089 -0.768 1.00 0.00 H new ATOM 0 HG22 THR A 45 41.177 -15.175 -0.980 1.00 0.00 H new ATOM 0 HG23 THR A 45 40.230 -16.669 -0.785 1.00 0.00 H new ATOM 706 N HIS A 46 43.506 -16.170 -0.259 1.00 0.00 N ATOM 707 CA HIS A 46 44.676 -15.606 -0.923 1.00 0.00 C ATOM 708 C HIS A 46 44.480 -15.594 -2.436 1.00 0.00 C ATOM 709 O HIS A 46 43.703 -16.402 -2.919 1.00 0.00 O ATOM 710 CB HIS A 46 45.918 -16.430 -0.576 1.00 0.00 C ATOM 711 CG HIS A 46 46.155 -16.562 0.903 1.00 0.00 C ATOM 712 ND1 HIS A 46 46.583 -15.500 1.682 1.00 0.00 N ATOM 713 CD2 HIS A 46 46.026 -17.628 1.761 1.00 0.00 C ATOM 714 CE1 HIS A 46 46.696 -15.943 2.947 1.00 0.00 C ATOM 715 NE2 HIS A 46 46.369 -17.233 3.052 1.00 0.00 N ATOM 716 OXT HIS A 46 45.108 -14.777 -3.088 1.00 0.00 O ATOM 0 H HIS A 46 43.133 -17.011 -0.699 1.00 0.00 H new ATOM 0 HA HIS A 46 44.809 -14.581 -0.577 1.00 0.00 H new ATOM 0 HB2 HIS A 46 45.818 -17.425 -1.010 1.00 0.00 H new ATOM 0 HB3 HIS A 46 46.791 -15.968 -1.036 1.00 0.00 H new ATOM 0 HD2 HIS A 46 45.707 -18.620 1.478 1.00 0.00 H new ATOM 0 HE1 HIS A 46 47.013 -15.329 3.777 1.00 0.00 H new ATOM 0 HE2 HIS A 46 46.370 -17.806 3.896 1.00 0.00 H new TER 724 HIS A 46