USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 340 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 GLN : amide:sc= -2.32! C(o=-6.3!,f=-9.5!) USER MOD Set 1.2: A 21 SER OG : rot 178:sc= -3.99! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -41:sc= -2.05! USER MOD Single : A 12 THR OG1 : rot 180:sc= -2.4! USER MOD Single : A 15 GLN : amide:sc= -5.13! C(o=-5.1!,f=-5.8!) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.0126 F(o=-1.1,f=-0.013) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS :FLIP no HD1:sc= -0.53 F(o=-1.2!,f=-0.53) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N ASP A 5 -26.250 12.418 10.499 1.00 0.00 N ATOM 59 CA ASP A 5 -25.394 11.200 10.496 1.00 0.00 C ATOM 60 C ASP A 5 -26.211 10.001 10.008 1.00 0.00 C ATOM 61 O ASP A 5 -25.688 9.093 9.394 1.00 0.00 O ATOM 62 CB ASP A 5 -24.886 10.927 11.913 1.00 0.00 C ATOM 63 CG ASP A 5 -26.068 10.594 12.824 1.00 0.00 C ATOM 64 OD1 ASP A 5 -26.991 11.391 12.878 1.00 0.00 O ATOM 65 OD2 ASP A 5 -26.030 9.551 13.454 1.00 0.00 O ATOM 0 HA ASP A 5 -24.545 11.357 9.830 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -24.177 10.100 11.903 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -24.354 11.799 12.294 1.00 0.00 H new ATOM 70 N LEU A 6 -27.489 9.991 10.276 1.00 0.00 N ATOM 71 CA LEU A 6 -28.340 8.850 9.828 1.00 0.00 C ATOM 72 C LEU A 6 -28.455 8.882 8.311 1.00 0.00 C ATOM 73 O LEU A 6 -28.398 7.868 7.643 1.00 0.00 O ATOM 74 CB LEU A 6 -29.728 8.984 10.441 1.00 0.00 C ATOM 75 CG LEU A 6 -29.559 9.187 11.933 1.00 0.00 C ATOM 76 CD1 LEU A 6 -30.648 10.125 12.458 1.00 0.00 C ATOM 77 CD2 LEU A 6 -29.650 7.836 12.643 1.00 0.00 C ATOM 0 H LEU A 6 -27.981 10.724 10.786 1.00 0.00 H new ATOM 0 HA LEU A 6 -27.891 7.909 10.145 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -30.261 9.826 9.999 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -30.321 8.091 10.242 1.00 0.00 H new ATOM 0 HG LEU A 6 -28.584 9.634 12.129 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -30.520 10.266 13.531 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -30.573 11.088 11.954 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -31.628 9.689 12.264 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -29.529 7.980 13.717 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -30.623 7.386 12.445 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -28.864 7.177 12.274 1.00 0.00 H new ATOM 89 N GLY A 7 -28.620 10.050 7.767 1.00 0.00 N ATOM 90 CA GLY A 7 -28.740 10.175 6.288 1.00 0.00 C ATOM 91 C GLY A 7 -27.529 9.516 5.626 1.00 0.00 C ATOM 92 O GLY A 7 -27.610 9.009 4.524 1.00 0.00 O ATOM 0 H GLY A 7 -28.678 10.928 8.282 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -29.660 9.701 5.945 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -28.798 11.226 6.004 1.00 0.00 H new ATOM 96 N TYR A 8 -26.406 9.520 6.290 1.00 0.00 N ATOM 97 CA TYR A 8 -25.197 8.907 5.716 1.00 0.00 C ATOM 98 C TYR A 8 -25.038 7.506 6.271 1.00 0.00 C ATOM 99 O TYR A 8 -25.403 6.538 5.647 1.00 0.00 O ATOM 100 CB TYR A 8 -23.968 9.723 6.079 1.00 0.00 C ATOM 101 CG TYR A 8 -24.072 11.063 5.424 1.00 0.00 C ATOM 102 CD1 TYR A 8 -25.135 11.900 5.746 1.00 0.00 C ATOM 103 CD2 TYR A 8 -23.108 11.465 4.503 1.00 0.00 C ATOM 104 CE1 TYR A 8 -25.241 13.159 5.143 1.00 0.00 C ATOM 105 CE2 TYR A 8 -23.205 12.719 3.894 1.00 0.00 C ATOM 106 CZ TYR A 8 -24.272 13.570 4.215 1.00 0.00 C ATOM 107 OH TYR A 8 -24.370 14.810 3.618 1.00 0.00 O ATOM 0 H TYR A 8 -26.283 9.929 7.216 1.00 0.00 H new ATOM 0 HA TYR A 8 -25.298 8.875 4.631 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -23.895 9.836 7.161 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -23.064 9.211 5.750 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -25.878 11.579 6.461 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -22.286 10.808 4.260 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -26.065 13.811 5.391 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -22.460 13.032 3.178 1.00 0.00 H new ATOM 0 HH TYR A 8 -23.618 14.937 3.003 1.00 0.00 H new ATOM 117 N THR A 9 -24.525 7.418 7.465 1.00 0.00 N ATOM 118 CA THR A 9 -24.354 6.111 8.138 1.00 0.00 C ATOM 119 C THR A 9 -23.819 5.064 7.149 1.00 0.00 C ATOM 120 O THR A 9 -22.629 4.833 7.074 1.00 0.00 O ATOM 121 CB THR A 9 -25.713 5.717 8.704 1.00 0.00 C ATOM 122 OG1 THR A 9 -26.406 6.898 9.092 1.00 0.00 O ATOM 123 CG2 THR A 9 -25.529 4.799 9.913 1.00 0.00 C ATOM 0 H THR A 9 -24.211 8.220 8.012 1.00 0.00 H new ATOM 0 HA THR A 9 -23.623 6.174 8.944 1.00 0.00 H new ATOM 0 HB THR A 9 -26.288 5.183 7.947 1.00 0.00 H new ATOM 0 HG1 THR A 9 -25.782 7.516 9.527 1.00 0.00 H new ATOM 0 HG21 THR A 9 -26.505 4.522 10.311 1.00 0.00 H new ATOM 0 HG22 THR A 9 -24.993 3.900 9.609 1.00 0.00 H new ATOM 0 HG23 THR A 9 -24.958 5.320 10.682 1.00 0.00 H new ATOM 131 N GLY A 10 -24.669 4.435 6.383 1.00 0.00 N ATOM 132 CA GLY A 10 -24.174 3.427 5.406 1.00 0.00 C ATOM 133 C GLY A 10 -23.438 4.144 4.271 1.00 0.00 C ATOM 134 O GLY A 10 -22.322 3.805 3.931 1.00 0.00 O ATOM 0 H GLY A 10 -25.679 4.575 6.392 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -23.506 2.722 5.900 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -25.008 2.850 5.007 1.00 0.00 H new ATOM 138 N LEU A 11 -24.055 5.133 3.680 1.00 0.00 N ATOM 139 CA LEU A 11 -23.405 5.866 2.579 1.00 0.00 C ATOM 140 C LEU A 11 -22.089 6.454 3.071 1.00 0.00 C ATOM 141 O LEU A 11 -21.110 6.400 2.379 1.00 0.00 O ATOM 142 CB LEU A 11 -24.376 6.943 2.044 1.00 0.00 C ATOM 143 CG LEU A 11 -23.840 8.358 2.280 1.00 0.00 C ATOM 144 CD1 LEU A 11 -22.961 8.773 1.100 1.00 0.00 C ATOM 145 CD2 LEU A 11 -25.014 9.333 2.402 1.00 0.00 C ATOM 0 H LEU A 11 -24.990 5.460 3.923 1.00 0.00 H new ATOM 0 HA LEU A 11 -23.170 5.197 1.751 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -24.538 6.789 0.977 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -25.344 6.835 2.533 1.00 0.00 H new ATOM 0 HG LEU A 11 -23.252 8.375 3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -22.579 9.780 1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -22.126 8.079 1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -23.551 8.756 0.183 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -24.634 10.341 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -25.599 9.314 1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -25.646 9.039 3.240 1.00 0.00 H new ATOM 157 N THR A 12 -22.044 7.018 4.251 1.00 0.00 N ATOM 158 CA THR A 12 -20.771 7.582 4.726 1.00 0.00 C ATOM 159 C THR A 12 -19.692 6.566 4.496 1.00 0.00 C ATOM 160 O THR A 12 -18.915 6.661 3.588 1.00 0.00 O ATOM 161 CB THR A 12 -20.882 7.944 6.223 1.00 0.00 C ATOM 162 OG1 THR A 12 -21.134 9.322 6.304 1.00 0.00 O ATOM 163 CG2 THR A 12 -19.582 7.644 6.986 1.00 0.00 C ATOM 0 H THR A 12 -22.832 7.106 4.892 1.00 0.00 H new ATOM 0 HA THR A 12 -20.530 8.495 4.181 1.00 0.00 H new ATOM 0 HB THR A 12 -21.678 7.349 6.671 1.00 0.00 H new ATOM 0 HG1 THR A 12 -21.212 9.586 7.245 1.00 0.00 H new ATOM 0 HG21 THR A 12 -19.705 7.914 8.035 1.00 0.00 H new ATOM 0 HG22 THR A 12 -19.352 6.581 6.909 1.00 0.00 H new ATOM 0 HG23 THR A 12 -18.765 8.224 6.556 1.00 0.00 H new ATOM 171 N ASP A 13 -19.668 5.611 5.333 1.00 0.00 N ATOM 172 CA ASP A 13 -18.661 4.524 5.247 1.00 0.00 C ATOM 173 C ASP A 13 -18.271 4.248 3.804 1.00 0.00 C ATOM 174 O ASP A 13 -17.154 3.860 3.529 1.00 0.00 O ATOM 175 CB ASP A 13 -19.224 3.251 5.882 1.00 0.00 C ATOM 176 CG ASP A 13 -18.770 3.164 7.340 1.00 0.00 C ATOM 177 OD1 ASP A 13 -17.641 2.763 7.566 1.00 0.00 O ATOM 178 OD2 ASP A 13 -19.560 3.500 8.207 1.00 0.00 O ATOM 0 H ASP A 13 -20.322 5.519 6.110 1.00 0.00 H new ATOM 0 HA ASP A 13 -17.768 4.842 5.785 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -20.313 3.256 5.829 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -18.882 2.375 5.331 1.00 0.00 H new ATOM 183 N GLU A 14 -19.145 4.446 2.866 1.00 0.00 N ATOM 184 CA GLU A 14 -18.725 4.170 1.478 1.00 0.00 C ATOM 185 C GLU A 14 -18.007 5.380 0.887 1.00 0.00 C ATOM 186 O GLU A 14 -16.971 5.242 0.276 1.00 0.00 O ATOM 187 CB GLU A 14 -19.923 3.834 0.613 1.00 0.00 C ATOM 188 CG GLU A 14 -19.696 2.478 -0.054 1.00 0.00 C ATOM 189 CD GLU A 14 -20.493 2.409 -1.358 1.00 0.00 C ATOM 190 OE1 GLU A 14 -20.328 3.299 -2.177 1.00 0.00 O ATOM 191 OE2 GLU A 14 -21.253 1.469 -1.515 1.00 0.00 O ATOM 0 H GLU A 14 -20.101 4.776 2.994 1.00 0.00 H new ATOM 0 HA GLU A 14 -18.045 3.318 1.498 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -20.828 3.808 1.219 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -20.068 4.605 -0.144 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.635 2.334 -0.256 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -20.005 1.675 0.616 1.00 0.00 H new ATOM 198 N GLN A 15 -18.536 6.562 1.059 1.00 0.00 N ATOM 199 CA GLN A 15 -17.848 7.754 0.507 1.00 0.00 C ATOM 200 C GLN A 15 -16.544 7.896 1.246 1.00 0.00 C ATOM 201 O GLN A 15 -15.499 8.163 0.689 1.00 0.00 O ATOM 202 CB GLN A 15 -18.685 8.989 0.745 1.00 0.00 C ATOM 203 CG GLN A 15 -20.158 8.667 0.507 1.00 0.00 C ATOM 204 CD GLN A 15 -20.782 9.748 -0.377 1.00 0.00 C ATOM 205 OE1 GLN A 15 -21.629 9.461 -1.200 1.00 0.00 O ATOM 206 NE2 GLN A 15 -20.397 10.987 -0.244 1.00 0.00 N ATOM 0 H GLN A 15 -19.408 6.748 1.554 1.00 0.00 H new ATOM 0 HA GLN A 15 -17.688 7.641 -0.565 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -18.541 9.346 1.765 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -18.366 9.790 0.078 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -20.255 7.692 0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -20.687 8.611 1.458 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -19.686 11.229 0.446 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -20.807 11.714 -0.830 1.00 0.00 H new ATOM 215 N ALA A 16 -16.614 7.684 2.511 1.00 0.00 N ATOM 216 CA ALA A 16 -15.403 7.738 3.341 1.00 0.00 C ATOM 217 C ALA A 16 -14.371 6.858 2.652 1.00 0.00 C ATOM 218 O ALA A 16 -13.183 7.095 2.722 1.00 0.00 O ATOM 219 CB ALA A 16 -15.732 7.188 4.726 1.00 0.00 C ATOM 0 H ALA A 16 -17.474 7.471 3.016 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.026 8.754 3.456 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.841 7.223 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.518 7.792 5.180 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.073 6.156 4.636 1.00 0.00 H new ATOM 225 N GLN A 17 -14.835 5.850 1.953 1.00 0.00 N ATOM 226 CA GLN A 17 -13.886 4.964 1.222 1.00 0.00 C ATOM 227 C GLN A 17 -13.607 5.557 -0.155 1.00 0.00 C ATOM 228 O GLN A 17 -12.537 5.389 -0.708 1.00 0.00 O ATOM 229 CB GLN A 17 -14.478 3.574 1.055 1.00 0.00 C ATOM 230 CG GLN A 17 -14.450 2.849 2.398 1.00 0.00 C ATOM 231 CD GLN A 17 -14.617 1.345 2.172 1.00 0.00 C ATOM 232 OE1 GLN A 17 -15.110 0.925 1.144 1.00 0.00 O ATOM 233 NE2 GLN A 17 -14.223 0.511 3.095 1.00 0.00 N ATOM 0 H GLN A 17 -15.821 5.607 1.860 1.00 0.00 H new ATOM 0 HA GLN A 17 -12.961 4.888 1.794 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -15.502 3.644 0.688 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.911 3.011 0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -13.509 3.048 2.911 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.248 3.221 3.041 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.809 0.864 3.958 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.329 -0.494 2.953 1.00 0.00 H new ATOM 242 N GLU A 18 -14.549 6.279 -0.706 1.00 0.00 N ATOM 243 CA GLU A 18 -14.317 6.909 -2.033 1.00 0.00 C ATOM 244 C GLU A 18 -12.957 7.589 -1.978 1.00 0.00 C ATOM 245 O GLU A 18 -12.312 7.810 -2.983 1.00 0.00 O ATOM 246 CB GLU A 18 -15.405 7.947 -2.316 1.00 0.00 C ATOM 247 CG GLU A 18 -16.122 7.592 -3.621 1.00 0.00 C ATOM 248 CD GLU A 18 -17.609 7.366 -3.341 1.00 0.00 C ATOM 249 OE1 GLU A 18 -18.195 8.191 -2.660 1.00 0.00 O ATOM 250 OE2 GLU A 18 -18.136 6.372 -3.813 1.00 0.00 O ATOM 0 H GLU A 18 -15.465 6.457 -0.293 1.00 0.00 H new ATOM 0 HA GLU A 18 -14.346 6.161 -2.825 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -16.119 7.975 -1.493 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.964 8.941 -2.390 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -15.996 8.395 -4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -15.683 6.695 -4.057 1.00 0.00 H new ATOM 257 N LEU A 19 -12.518 7.912 -0.792 1.00 0.00 N ATOM 258 CA LEU A 19 -11.199 8.555 -0.630 1.00 0.00 C ATOM 259 C LEU A 19 -10.253 7.575 0.055 1.00 0.00 C ATOM 260 O LEU A 19 -9.060 7.642 -0.107 1.00 0.00 O ATOM 261 CB LEU A 19 -11.342 9.803 0.234 1.00 0.00 C ATOM 262 CG LEU A 19 -11.510 9.411 1.703 1.00 0.00 C ATOM 263 CD1 LEU A 19 -10.169 9.573 2.423 1.00 0.00 C ATOM 264 CD2 LEU A 19 -12.556 10.318 2.355 1.00 0.00 C ATOM 0 H LEU A 19 -13.029 7.753 0.077 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.804 8.835 -1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.464 10.438 0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -12.202 10.386 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.838 8.374 1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.283 9.295 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.425 8.929 1.955 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.843 10.611 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.677 10.040 3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.229 11.356 2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.509 10.205 1.837 1.00 0.00 H new ATOM 276 N HIS A 20 -10.788 6.684 0.843 1.00 0.00 N ATOM 277 CA HIS A 20 -9.934 5.710 1.567 1.00 0.00 C ATOM 278 C HIS A 20 -9.699 4.456 0.728 1.00 0.00 C ATOM 279 O HIS A 20 -8.643 4.282 0.158 1.00 0.00 O ATOM 280 CB HIS A 20 -10.621 5.300 2.854 1.00 0.00 C ATOM 281 CG HIS A 20 -9.801 5.768 4.016 1.00 0.00 C ATOM 282 ND1 HIS A 20 -9.785 6.958 4.690 1.00 0.00 N flip ATOM 283 CD2 HIS A 20 -8.842 4.971 4.619 1.00 0.00 C flip ATOM 284 CE1 HIS A 20 -8.831 6.910 5.704 1.00 0.00 C flip ATOM 285 NE2 HIS A 20 -8.293 5.689 5.617 1.00 0.00 N flip ATOM 0 H HIS A 20 -11.789 6.591 1.016 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.976 6.187 1.773 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -11.621 5.732 2.901 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -10.739 4.217 2.889 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -8.583 3.960 4.340 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.580 7.690 6.408 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -7.556 5.343 6.232 1.00 0.00 H new ATOM 293 N SER A 21 -10.668 3.563 0.679 1.00 0.00 N ATOM 294 CA SER A 21 -10.501 2.300 -0.097 1.00 0.00 C ATOM 295 C SER A 21 -9.682 2.568 -1.322 1.00 0.00 C ATOM 296 O SER A 21 -8.534 2.187 -1.434 1.00 0.00 O ATOM 297 CB SER A 21 -11.848 1.771 -0.573 1.00 0.00 C ATOM 298 OG SER A 21 -12.627 1.360 0.542 1.00 0.00 O ATOM 0 H SER A 21 -11.568 3.662 1.148 1.00 0.00 H new ATOM 0 HA SER A 21 -10.019 1.573 0.557 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.376 2.544 -1.131 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.699 0.932 -1.253 1.00 0.00 H new ATOM 0 HG SER A 21 -13.503 1.048 0.232 1.00 0.00 H new ATOM 304 N VAL A 22 -10.290 3.245 -2.229 1.00 0.00 N ATOM 305 CA VAL A 22 -9.627 3.615 -3.483 1.00 0.00 C ATOM 306 C VAL A 22 -8.156 3.945 -3.184 1.00 0.00 C ATOM 307 O VAL A 22 -7.244 3.448 -3.814 1.00 0.00 O ATOM 308 CB VAL A 22 -10.356 4.848 -4.040 1.00 0.00 C ATOM 309 CG1 VAL A 22 -10.894 5.694 -2.870 1.00 0.00 C ATOM 310 CG2 VAL A 22 -9.403 5.696 -4.888 1.00 0.00 C ATOM 0 H VAL A 22 -11.254 3.569 -2.149 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.659 2.805 -4.212 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.182 4.516 -4.668 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -11.412 6.569 -3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.588 5.097 -2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.064 6.015 -2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.935 6.565 -5.275 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.566 6.027 -4.273 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.029 5.100 -5.720 1.00 0.00 H new ATOM 320 N TYR A 23 -7.946 4.778 -2.203 1.00 0.00 N ATOM 321 CA TYR A 23 -6.564 5.170 -1.801 1.00 0.00 C ATOM 322 C TYR A 23 -5.703 3.932 -1.573 1.00 0.00 C ATOM 323 O TYR A 23 -4.784 3.662 -2.317 1.00 0.00 O ATOM 324 CB TYR A 23 -6.633 5.938 -0.483 1.00 0.00 C ATOM 325 CG TYR A 23 -5.690 7.112 -0.519 1.00 0.00 C ATOM 326 CD1 TYR A 23 -4.340 6.915 -0.828 1.00 0.00 C ATOM 327 CD2 TYR A 23 -6.165 8.397 -0.233 1.00 0.00 C ATOM 328 CE1 TYR A 23 -3.464 8.008 -0.854 1.00 0.00 C ATOM 329 CE2 TYR A 23 -5.294 9.487 -0.259 1.00 0.00 C ATOM 330 CZ TYR A 23 -3.941 9.296 -0.570 1.00 0.00 C ATOM 331 OH TYR A 23 -3.079 10.373 -0.594 1.00 0.00 O ATOM 0 H TYR A 23 -8.687 5.212 -1.652 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.130 5.780 -2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.651 6.285 -0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.374 5.279 0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.974 5.923 -1.046 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.207 8.545 0.008 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.421 7.859 -1.093 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.663 10.478 -0.039 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.572 11.191 -0.375 1.00 0.00 H new ATOM 341 N MET A 24 -5.981 3.205 -0.516 1.00 0.00 N ATOM 342 CA MET A 24 -5.170 1.996 -0.179 1.00 0.00 C ATOM 343 C MET A 24 -4.645 1.313 -1.450 1.00 0.00 C ATOM 344 O MET A 24 -3.553 0.780 -1.468 1.00 0.00 O ATOM 345 CB MET A 24 -6.028 1.017 0.637 1.00 0.00 C ATOM 346 CG MET A 24 -6.866 0.138 -0.297 1.00 0.00 C ATOM 347 SD MET A 24 -8.401 -0.339 0.535 1.00 0.00 S ATOM 348 CE MET A 24 -9.048 -1.403 -0.778 1.00 0.00 C ATOM 0 H MET A 24 -6.743 3.402 0.133 1.00 0.00 H new ATOM 0 HA MET A 24 -4.309 2.306 0.413 1.00 0.00 H new ATOM 0 HB2 MET A 24 -5.387 0.391 1.258 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.682 1.571 1.311 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.091 0.678 -1.216 1.00 0.00 H new ATOM 0 HG3 MET A 24 -6.302 -0.751 -0.580 1.00 0.00 H new ATOM 0 HE1 MET A 24 -10.010 -1.814 -0.472 1.00 0.00 H new ATOM 0 HE2 MET A 24 -9.176 -0.819 -1.690 1.00 0.00 H new ATOM 0 HE3 MET A 24 -8.348 -2.218 -0.964 1.00 0.00 H new ATOM 358 N SER A 25 -5.402 1.327 -2.511 1.00 0.00 N ATOM 359 CA SER A 25 -4.923 0.685 -3.767 1.00 0.00 C ATOM 360 C SER A 25 -3.728 1.474 -4.309 1.00 0.00 C ATOM 361 O SER A 25 -2.602 1.013 -4.293 1.00 0.00 O ATOM 362 CB SER A 25 -6.049 0.685 -4.804 1.00 0.00 C ATOM 363 OG SER A 25 -5.632 -0.048 -5.948 1.00 0.00 O ATOM 0 H SER A 25 -6.327 1.753 -2.563 1.00 0.00 H new ATOM 0 HA SER A 25 -4.623 -0.343 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.949 0.240 -4.381 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.301 1.708 -5.085 1.00 0.00 H new ATOM 0 HG SER A 25 -6.351 -0.052 -6.614 1.00 0.00 H new ATOM 369 N GLY A 26 -3.962 2.672 -4.774 1.00 0.00 N ATOM 370 CA GLY A 26 -2.845 3.503 -5.311 1.00 0.00 C ATOM 371 C GLY A 26 -2.030 4.103 -4.165 1.00 0.00 C ATOM 372 O GLY A 26 -1.244 5.005 -4.362 1.00 0.00 O ATOM 0 H GLY A 26 -4.881 3.112 -4.805 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.201 2.893 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.245 4.300 -5.938 1.00 0.00 H new ATOM 376 N LEU A 27 -2.211 3.617 -2.972 1.00 0.00 N ATOM 377 CA LEU A 27 -1.454 4.156 -1.820 1.00 0.00 C ATOM 378 C LEU A 27 -0.123 3.412 -1.700 1.00 0.00 C ATOM 379 O LEU A 27 0.942 3.999 -1.785 1.00 0.00 O ATOM 380 CB LEU A 27 -2.280 3.940 -0.556 1.00 0.00 C ATOM 381 CG LEU A 27 -2.218 5.188 0.325 1.00 0.00 C ATOM 382 CD1 LEU A 27 -3.450 5.233 1.233 1.00 0.00 C ATOM 383 CD2 LEU A 27 -0.954 5.141 1.187 1.00 0.00 C ATOM 0 H LEU A 27 -2.858 2.862 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.258 5.219 -1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.315 3.722 -0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.902 3.077 -0.007 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.197 6.077 -0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.407 6.123 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.352 5.264 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.470 4.344 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.909 6.030 1.815 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.976 4.252 1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.075 5.107 0.543 1.00 0.00 H new ATOM 395 N TRP A 28 -0.172 2.118 -1.523 1.00 0.00 N ATOM 396 CA TRP A 28 1.075 1.344 -1.414 1.00 0.00 C ATOM 397 C TRP A 28 1.788 1.429 -2.741 1.00 0.00 C ATOM 398 O TRP A 28 3.000 1.418 -2.813 1.00 0.00 O ATOM 399 CB TRP A 28 0.737 -0.101 -1.021 1.00 0.00 C ATOM 400 CG TRP A 28 1.945 -0.961 -1.147 1.00 0.00 C ATOM 401 CD1 TRP A 28 2.612 -1.150 -2.291 1.00 0.00 C ATOM 402 CD2 TRP A 28 2.629 -1.750 -0.132 1.00 0.00 C ATOM 403 NE1 TRP A 28 3.677 -2.001 -2.061 1.00 0.00 N ATOM 404 CE2 TRP A 28 3.728 -2.402 -0.739 1.00 0.00 C ATOM 405 CE3 TRP A 28 2.407 -1.961 1.240 1.00 0.00 C ATOM 406 CZ2 TRP A 28 4.578 -3.235 -0.010 1.00 0.00 C ATOM 407 CZ3 TRP A 28 3.260 -2.798 1.977 1.00 0.00 C ATOM 408 CH2 TRP A 28 4.343 -3.434 1.353 1.00 0.00 C ATOM 0 H TRP A 28 -1.030 1.572 -1.450 1.00 0.00 H new ATOM 0 HA TRP A 28 1.734 1.741 -0.642 1.00 0.00 H new ATOM 0 HB2 TRP A 28 0.366 -0.130 0.003 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.059 -0.483 -1.660 1.00 0.00 H new ATOM 0 HD1 TRP A 28 2.359 -0.708 -3.243 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.341 -2.296 -2.777 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.575 -1.476 1.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 5.411 -3.722 -0.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 3.081 -2.953 3.031 1.00 0.00 H new ATOM 0 HH2 TRP A 28 4.995 -4.077 1.926 1.00 0.00 H new ATOM 419 N LEU A 29 1.053 1.575 -3.788 1.00 0.00 N ATOM 420 CA LEU A 29 1.719 1.732 -5.104 1.00 0.00 C ATOM 421 C LEU A 29 2.002 3.212 -5.267 1.00 0.00 C ATOM 422 O LEU A 29 2.920 3.592 -5.938 1.00 0.00 O ATOM 423 CB LEU A 29 0.862 1.235 -6.275 1.00 0.00 C ATOM 424 CG LEU A 29 -0.535 0.920 -5.797 1.00 0.00 C ATOM 425 CD1 LEU A 29 -1.437 0.631 -6.997 1.00 0.00 C ATOM 426 CD2 LEU A 29 -0.489 -0.300 -4.875 1.00 0.00 C ATOM 0 H LEU A 29 0.033 1.593 -3.799 1.00 0.00 H new ATOM 0 HA LEU A 29 2.626 1.128 -5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.825 1.994 -7.057 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.314 0.346 -6.715 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.936 1.773 -5.250 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.445 0.404 -6.649 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.467 1.504 -7.649 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.044 -0.222 -7.551 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.496 -0.531 -4.527 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.089 -1.154 -5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.150 -0.085 -4.019 1.00 0.00 H new ATOM 438 N PHE A 30 1.234 4.066 -4.622 1.00 0.00 N ATOM 439 CA PHE A 30 1.504 5.523 -4.732 1.00 0.00 C ATOM 440 C PHE A 30 3.008 5.708 -4.710 1.00 0.00 C ATOM 441 O PHE A 30 3.571 6.558 -5.372 1.00 0.00 O ATOM 442 CB PHE A 30 0.875 6.277 -3.562 1.00 0.00 C ATOM 443 CG PHE A 30 0.076 7.451 -4.080 1.00 0.00 C ATOM 444 CD1 PHE A 30 -0.662 7.335 -5.265 1.00 0.00 C ATOM 445 CD2 PHE A 30 0.074 8.660 -3.372 1.00 0.00 C ATOM 446 CE1 PHE A 30 -1.399 8.425 -5.740 1.00 0.00 C ATOM 447 CE2 PHE A 30 -0.664 9.749 -3.847 1.00 0.00 C ATOM 448 CZ PHE A 30 -1.401 9.632 -5.032 1.00 0.00 C ATOM 0 H PHE A 30 0.442 3.811 -4.032 1.00 0.00 H new ATOM 0 HA PHE A 30 1.074 5.916 -5.653 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.229 5.609 -2.992 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.652 6.626 -2.882 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.662 6.404 -5.812 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.643 8.751 -2.459 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.967 8.335 -6.654 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.665 10.680 -3.300 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.971 10.473 -5.399 1.00 0.00 H new ATOM 458 N SER A 31 3.652 4.849 -3.987 1.00 0.00 N ATOM 459 CA SER A 31 5.133 4.874 -3.942 1.00 0.00 C ATOM 460 C SER A 31 5.636 4.417 -5.315 1.00 0.00 C ATOM 461 O SER A 31 6.327 5.140 -5.995 1.00 0.00 O ATOM 462 CB SER A 31 5.635 3.921 -2.857 1.00 0.00 C ATOM 463 OG SER A 31 6.494 4.629 -1.972 1.00 0.00 O ATOM 0 H SER A 31 3.214 4.123 -3.420 1.00 0.00 H new ATOM 0 HA SER A 31 5.498 5.875 -3.711 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.793 3.501 -2.307 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.169 3.085 -3.309 1.00 0.00 H new ATOM 0 HG SER A 31 6.817 4.022 -1.274 1.00 0.00 H new ATOM 469 N ALA A 32 5.252 3.228 -5.737 1.00 0.00 N ATOM 470 CA ALA A 32 5.665 2.719 -7.086 1.00 0.00 C ATOM 471 C ALA A 32 5.001 3.575 -8.167 1.00 0.00 C ATOM 472 O ALA A 32 5.665 4.329 -8.846 1.00 0.00 O ATOM 473 CB ALA A 32 5.218 1.265 -7.241 1.00 0.00 C ATOM 0 H ALA A 32 4.667 2.588 -5.199 1.00 0.00 H new ATOM 0 HA ALA A 32 6.749 2.776 -7.185 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.518 0.895 -8.221 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.683 0.657 -6.465 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.134 1.206 -7.147 1.00 0.00 H new ATOM 479 N VAL A 33 3.696 3.484 -8.329 1.00 0.00 N ATOM 480 CA VAL A 33 3.013 4.322 -9.355 1.00 0.00 C ATOM 481 C VAL A 33 3.669 5.690 -9.413 1.00 0.00 C ATOM 482 O VAL A 33 3.922 6.197 -10.469 1.00 0.00 O ATOM 483 CB VAL A 33 1.575 4.531 -8.955 1.00 0.00 C ATOM 484 CG1 VAL A 33 0.942 5.587 -9.865 1.00 0.00 C ATOM 485 CG2 VAL A 33 0.804 3.218 -9.068 1.00 0.00 C ATOM 0 H VAL A 33 3.084 2.867 -7.795 1.00 0.00 H new ATOM 0 HA VAL A 33 3.080 3.819 -10.320 1.00 0.00 H new ATOM 0 HB VAL A 33 1.535 4.873 -7.921 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.098 5.739 -9.577 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.487 6.526 -9.767 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.986 5.249 -10.900 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.234 3.379 -8.777 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.841 2.862 -10.097 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.254 2.474 -8.410 1.00 0.00 H new ATOM 495 N ALA A 34 3.936 6.298 -8.285 1.00 0.00 N ATOM 496 CA ALA A 34 4.586 7.632 -8.327 1.00 0.00 C ATOM 497 C ALA A 34 5.837 7.494 -9.155 1.00 0.00 C ATOM 498 O ALA A 34 6.006 8.135 -10.169 1.00 0.00 O ATOM 499 CB ALA A 34 5.015 8.068 -6.942 1.00 0.00 C ATOM 0 H ALA A 34 3.734 5.932 -7.354 1.00 0.00 H new ATOM 0 HA ALA A 34 3.885 8.360 -8.735 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.488 9.048 -6.999 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.142 8.124 -6.292 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.724 7.346 -6.536 1.00 0.00 H new ATOM 505 N ILE A 35 6.720 6.641 -8.717 1.00 0.00 N ATOM 506 CA ILE A 35 7.964 6.423 -9.463 1.00 0.00 C ATOM 507 C ILE A 35 7.620 6.309 -10.925 1.00 0.00 C ATOM 508 O ILE A 35 8.403 6.637 -11.786 1.00 0.00 O ATOM 509 CB ILE A 35 8.628 5.127 -9.035 1.00 0.00 C ATOM 510 CG1 ILE A 35 8.262 4.772 -7.604 1.00 0.00 C ATOM 511 CG2 ILE A 35 10.112 5.336 -9.149 1.00 0.00 C ATOM 512 CD1 ILE A 35 9.235 3.725 -7.054 1.00 0.00 C ATOM 0 H ILE A 35 6.622 6.087 -7.866 1.00 0.00 H new ATOM 0 HA ILE A 35 8.644 7.253 -9.272 1.00 0.00 H new ATOM 0 HB ILE A 35 8.293 4.305 -9.668 1.00 0.00 H new ATOM 0 HG12 ILE A 35 8.289 5.666 -6.981 1.00 0.00 H new ATOM 0 HG13 ILE A 35 7.243 4.387 -7.566 1.00 0.00 H new ATOM 0 HG21 ILE A 35 10.632 4.426 -8.850 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.367 5.577 -10.181 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.415 6.157 -8.499 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.963 3.479 -6.028 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.187 2.826 -7.668 1.00 0.00 H new ATOM 0 HD13 ILE A 35 10.249 4.124 -7.074 1.00 0.00 H new ATOM 524 N VAL A 36 6.443 5.851 -11.213 1.00 0.00 N ATOM 525 CA VAL A 36 6.054 5.731 -12.626 1.00 0.00 C ATOM 526 C VAL A 36 5.770 7.135 -13.147 1.00 0.00 C ATOM 527 O VAL A 36 6.271 7.545 -14.172 1.00 0.00 O ATOM 528 CB VAL A 36 4.824 4.840 -12.728 1.00 0.00 C ATOM 529 CG1 VAL A 36 4.639 4.402 -14.181 1.00 0.00 C ATOM 530 CG2 VAL A 36 5.036 3.610 -11.833 1.00 0.00 C ATOM 0 H VAL A 36 5.741 5.558 -10.534 1.00 0.00 H new ATOM 0 HA VAL A 36 6.845 5.279 -13.224 1.00 0.00 H new ATOM 0 HB VAL A 36 3.935 5.381 -12.404 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.759 3.763 -14.259 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.507 5.281 -14.812 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.519 3.849 -14.509 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.163 2.960 -11.895 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.918 3.064 -12.167 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.177 3.931 -10.801 1.00 0.00 H new ATOM 540 N ALA A 37 5.004 7.895 -12.426 1.00 0.00 N ATOM 541 CA ALA A 37 4.733 9.272 -12.852 1.00 0.00 C ATOM 542 C ALA A 37 6.072 9.915 -13.202 1.00 0.00 C ATOM 543 O ALA A 37 6.161 10.746 -14.082 1.00 0.00 O ATOM 544 CB ALA A 37 4.059 10.038 -11.712 1.00 0.00 C ATOM 0 H ALA A 37 4.555 7.612 -11.555 1.00 0.00 H new ATOM 0 HA ALA A 37 4.068 9.290 -13.715 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.858 11.061 -12.030 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.121 9.549 -11.450 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.717 10.051 -10.843 1.00 0.00 H new ATOM 550 N HIS A 38 7.127 9.529 -12.520 1.00 0.00 N ATOM 551 CA HIS A 38 8.452 10.121 -12.836 1.00 0.00 C ATOM 552 C HIS A 38 9.054 9.428 -14.063 1.00 0.00 C ATOM 553 O HIS A 38 9.707 10.049 -14.876 1.00 0.00 O ATOM 554 CB HIS A 38 9.390 9.957 -11.638 1.00 0.00 C ATOM 555 CG HIS A 38 8.735 10.522 -10.407 1.00 0.00 C ATOM 556 ND1 HIS A 38 7.502 11.090 -10.203 1.00 0.00 N flip ATOM 557 CD2 HIS A 38 9.370 10.543 -9.176 1.00 0.00 C flip ATOM 558 CE1 HIS A 38 7.372 11.458 -8.868 1.00 0.00 C flip ATOM 559 NE2 HIS A 38 8.526 11.106 -8.295 1.00 0.00 N flip ATOM 0 H HIS A 38 7.121 8.838 -11.769 1.00 0.00 H new ATOM 0 HA HIS A 38 8.326 11.182 -13.052 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.624 8.903 -11.487 1.00 0.00 H new ATOM 0 HB3 HIS A 38 10.333 10.469 -11.828 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.362 10.174 -8.963 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.521 11.927 -8.396 1.00 0.00 H new ATOM 0 HE2 HIS A 38 8.741 11.247 -7.308 1.00 0.00 H new ATOM 567 N LEU A 39 8.832 8.152 -14.210 1.00 0.00 N ATOM 568 CA LEU A 39 9.382 7.432 -15.388 1.00 0.00 C ATOM 569 C LEU A 39 8.323 7.413 -16.481 1.00 0.00 C ATOM 570 O LEU A 39 8.483 8.023 -17.515 1.00 0.00 O ATOM 571 CB LEU A 39 9.745 5.998 -14.998 1.00 0.00 C ATOM 572 CG LEU A 39 10.600 6.017 -13.733 1.00 0.00 C ATOM 573 CD1 LEU A 39 10.844 4.583 -13.260 1.00 0.00 C ATOM 574 CD2 LEU A 39 11.941 6.691 -14.034 1.00 0.00 C ATOM 0 H LEU A 39 8.292 7.577 -13.563 1.00 0.00 H new ATOM 0 HA LEU A 39 10.280 7.936 -15.745 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.840 5.415 -14.829 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.288 5.515 -15.810 1.00 0.00 H new ATOM 0 HG LEU A 39 10.081 6.573 -12.952 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.454 4.597 -12.357 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.889 4.103 -13.045 1.00 0.00 H new ATOM 0 HD13 LEU A 39 11.363 4.026 -14.040 1.00 0.00 H new ATOM 0 HD21 LEU A 39 12.552 6.705 -13.131 1.00 0.00 H new ATOM 0 HD22 LEU A 39 12.460 6.136 -14.815 1.00 0.00 H new ATOM 0 HD23 LEU A 39 11.767 7.713 -14.370 1.00 0.00 H new ATOM 586 N ALA A 40 7.243 6.713 -16.247 1.00 0.00 N ATOM 587 CA ALA A 40 6.142 6.639 -17.252 1.00 0.00 C ATOM 588 C ALA A 40 6.026 7.963 -18.014 1.00 0.00 C ATOM 589 O ALA A 40 5.672 7.987 -19.176 1.00 0.00 O ATOM 590 CB ALA A 40 4.821 6.371 -16.531 1.00 0.00 C ATOM 0 H ALA A 40 7.076 6.183 -15.392 1.00 0.00 H new ATOM 0 HA ALA A 40 6.362 5.836 -17.956 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.013 6.316 -17.260 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.887 5.427 -15.990 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.620 7.179 -15.827 1.00 0.00 H new ATOM 596 N VAL A 41 6.311 9.068 -17.373 1.00 0.00 N ATOM 597 CA VAL A 41 6.202 10.373 -18.077 1.00 0.00 C ATOM 598 C VAL A 41 7.337 10.514 -19.095 1.00 0.00 C ATOM 599 O VAL A 41 7.104 10.640 -20.279 1.00 0.00 O ATOM 600 CB VAL A 41 6.273 11.507 -17.057 1.00 0.00 C ATOM 601 CG1 VAL A 41 6.414 12.844 -17.788 1.00 0.00 C ATOM 602 CG2 VAL A 41 4.989 11.513 -16.226 1.00 0.00 C ATOM 0 H VAL A 41 6.612 9.119 -16.400 1.00 0.00 H new ATOM 0 HA VAL A 41 5.249 10.421 -18.604 1.00 0.00 H new ATOM 0 HB VAL A 41 7.133 11.361 -16.404 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.465 13.653 -17.060 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.325 12.837 -18.387 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.553 12.995 -18.439 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.032 12.320 -15.495 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.132 11.663 -16.882 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.887 10.560 -15.708 1.00 0.00 H new ATOM 612 N TYR A 42 8.564 10.494 -18.649 1.00 0.00 N ATOM 613 CA TYR A 42 9.704 10.630 -19.595 1.00 0.00 C ATOM 614 C TYR A 42 10.006 9.276 -20.243 1.00 0.00 C ATOM 615 O TYR A 42 11.009 9.106 -20.908 1.00 0.00 O ATOM 616 CB TYR A 42 10.940 11.119 -18.841 1.00 0.00 C ATOM 617 CG TYR A 42 10.628 12.429 -18.162 1.00 0.00 C ATOM 618 CD1 TYR A 42 10.666 13.624 -18.890 1.00 0.00 C ATOM 619 CD2 TYR A 42 10.299 12.449 -16.802 1.00 0.00 C ATOM 620 CE1 TYR A 42 10.375 14.839 -18.258 1.00 0.00 C ATOM 621 CE2 TYR A 42 10.007 13.663 -16.169 1.00 0.00 C ATOM 622 CZ TYR A 42 10.046 14.858 -16.898 1.00 0.00 C ATOM 623 OH TYR A 42 9.758 16.056 -16.275 1.00 0.00 O ATOM 0 H TYR A 42 8.825 10.389 -17.668 1.00 0.00 H new ATOM 0 HA TYR A 42 9.441 11.350 -20.370 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.246 10.378 -18.102 1.00 0.00 H new ATOM 0 HB3 TYR A 42 11.774 11.244 -19.531 1.00 0.00 H new ATOM 0 HD1 TYR A 42 10.920 13.609 -19.940 1.00 0.00 H new ATOM 0 HD2 TYR A 42 10.270 11.527 -16.240 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.404 15.761 -18.820 1.00 0.00 H new ATOM 0 HE2 TYR A 42 9.752 13.678 -15.120 1.00 0.00 H new ATOM 0 HH TYR A 42 9.549 15.892 -15.332 1.00 0.00 H new ATOM 633 N ILE A 43 9.151 8.310 -20.052 1.00 0.00 N ATOM 634 CA ILE A 43 9.392 6.968 -20.654 1.00 0.00 C ATOM 635 C ILE A 43 8.455 6.766 -21.849 1.00 0.00 C ATOM 636 O ILE A 43 8.719 5.965 -22.724 1.00 0.00 O ATOM 637 CB ILE A 43 9.134 5.886 -19.593 1.00 0.00 C ATOM 638 CG1 ILE A 43 10.372 5.754 -18.699 1.00 0.00 C ATOM 639 CG2 ILE A 43 8.847 4.541 -20.269 1.00 0.00 C ATOM 640 CD1 ILE A 43 10.280 4.467 -17.876 1.00 0.00 C ATOM 0 H ILE A 43 8.294 8.392 -19.504 1.00 0.00 H new ATOM 0 HA ILE A 43 10.424 6.897 -20.998 1.00 0.00 H new ATOM 0 HB ILE A 43 8.270 6.171 -18.992 1.00 0.00 H new ATOM 0 HG12 ILE A 43 11.274 5.742 -19.310 1.00 0.00 H new ATOM 0 HG13 ILE A 43 10.447 6.616 -18.036 1.00 0.00 H new ATOM 0 HG21 ILE A 43 8.666 3.782 -19.508 1.00 0.00 H new ATOM 0 HG22 ILE A 43 7.967 4.634 -20.905 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.704 4.249 -20.876 1.00 0.00 H new ATOM 0 HD11 ILE A 43 11.162 4.377 -17.242 1.00 0.00 H new ATOM 0 HD12 ILE A 43 9.386 4.497 -17.253 1.00 0.00 H new ATOM 0 HD13 ILE A 43 10.226 3.609 -18.547 1.00 0.00 H new ATOM 652 N TRP A 44 7.362 7.477 -21.894 1.00 0.00 N ATOM 653 CA TRP A 44 6.420 7.307 -23.036 1.00 0.00 C ATOM 654 C TRP A 44 6.691 8.371 -24.099 1.00 0.00 C ATOM 655 O TRP A 44 5.965 8.500 -25.063 1.00 0.00 O ATOM 656 CB TRP A 44 4.980 7.434 -22.533 1.00 0.00 C ATOM 657 CG TRP A 44 4.595 6.185 -21.805 1.00 0.00 C ATOM 658 CD1 TRP A 44 5.204 5.716 -20.691 1.00 0.00 C ATOM 659 CD2 TRP A 44 3.531 5.240 -22.118 1.00 0.00 C ATOM 660 NE1 TRP A 44 4.581 4.544 -20.301 1.00 0.00 N ATOM 661 CE2 TRP A 44 3.544 4.209 -21.149 1.00 0.00 C ATOM 662 CE3 TRP A 44 2.565 5.178 -23.139 1.00 0.00 C ATOM 663 CZ2 TRP A 44 2.632 3.155 -21.191 1.00 0.00 C ATOM 664 CZ3 TRP A 44 1.646 4.117 -23.184 1.00 0.00 C ATOM 665 CH2 TRP A 44 1.679 3.107 -22.212 1.00 0.00 C ATOM 0 H TRP A 44 7.082 8.164 -21.194 1.00 0.00 H new ATOM 0 HA TRP A 44 6.565 6.321 -23.477 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.889 8.296 -21.872 1.00 0.00 H new ATOM 0 HB3 TRP A 44 4.304 7.602 -23.371 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.040 6.181 -20.189 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.854 3.994 -19.486 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.530 5.951 -23.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.662 2.380 -20.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.909 4.079 -23.973 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.969 2.294 -22.252 1.00 0.00 H new ATOM 676 N ARG A 45 7.733 9.133 -23.927 1.00 0.00 N ATOM 677 CA ARG A 45 8.056 10.193 -24.928 1.00 0.00 C ATOM 678 C ARG A 45 8.925 9.625 -26.063 1.00 0.00 C ATOM 679 O ARG A 45 8.652 9.866 -27.222 1.00 0.00 O ATOM 680 CB ARG A 45 8.792 11.353 -24.248 1.00 0.00 C ATOM 681 CG ARG A 45 8.369 11.442 -22.781 1.00 0.00 C ATOM 682 CD ARG A 45 6.841 11.458 -22.693 1.00 0.00 C ATOM 683 NE ARG A 45 6.409 12.525 -21.746 1.00 0.00 N ATOM 684 CZ ARG A 45 5.192 12.992 -21.801 1.00 0.00 C ATOM 685 NH1 ARG A 45 4.272 12.509 -21.009 1.00 0.00 N ATOM 686 NH2 ARG A 45 4.894 13.941 -22.645 1.00 0.00 N ATOM 0 H ARG A 45 8.376 9.070 -23.138 1.00 0.00 H new ATOM 0 HA ARG A 45 7.120 10.557 -25.353 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.869 11.203 -24.317 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.567 12.289 -24.759 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.768 10.594 -22.224 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.780 12.343 -22.327 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.411 11.636 -23.679 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.475 10.488 -22.356 1.00 0.00 H new ATOM 0 HE ARG A 45 7.065 12.890 -21.055 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.506 11.768 -20.349 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.320 12.873 -21.051 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.613 14.318 -23.263 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.942 14.306 -22.687 1.00 0.00 H new ATOM 700 N PRO A 46 9.951 8.900 -25.698 1.00 0.00 N ATOM 701 CA PRO A 46 10.888 8.297 -26.663 1.00 0.00 C ATOM 702 C PRO A 46 10.333 6.980 -27.220 1.00 0.00 C ATOM 703 O PRO A 46 11.073 6.127 -27.666 1.00 0.00 O ATOM 704 CB PRO A 46 12.143 8.042 -25.823 1.00 0.00 C ATOM 705 CG PRO A 46 11.675 7.970 -24.348 1.00 0.00 C ATOM 706 CD PRO A 46 10.278 8.618 -24.292 1.00 0.00 C ATOM 0 HA PRO A 46 11.072 8.932 -27.529 1.00 0.00 H new ATOM 0 HB2 PRO A 46 12.628 7.113 -26.122 1.00 0.00 H new ATOM 0 HB3 PRO A 46 12.871 8.841 -25.961 1.00 0.00 H new ATOM 0 HG2 PRO A 46 11.636 6.936 -24.005 1.00 0.00 H new ATOM 0 HG3 PRO A 46 12.372 8.496 -23.695 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.547 7.948 -23.840 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.286 9.530 -23.695 1.00 0.00 H new ATOM 713 N TRP A 47 9.039 6.805 -27.198 1.00 0.00 N ATOM 714 CA TRP A 47 8.451 5.543 -27.728 1.00 0.00 C ATOM 715 C TRP A 47 6.984 5.779 -28.091 1.00 0.00 C ATOM 716 O TRP A 47 6.549 5.477 -29.185 1.00 0.00 O ATOM 717 CB TRP A 47 8.546 4.449 -26.662 1.00 0.00 C ATOM 718 CG TRP A 47 9.955 4.352 -26.173 1.00 0.00 C ATOM 719 CD1 TRP A 47 10.474 5.074 -25.152 1.00 0.00 C ATOM 720 CD2 TRP A 47 11.033 3.502 -26.661 1.00 0.00 C ATOM 721 NE1 TRP A 47 11.801 4.720 -24.983 1.00 0.00 N ATOM 722 CE2 TRP A 47 12.192 3.755 -25.890 1.00 0.00 C ATOM 723 CE3 TRP A 47 11.117 2.546 -27.689 1.00 0.00 C ATOM 724 CZ2 TRP A 47 13.391 3.083 -26.129 1.00 0.00 C ATOM 725 CZ3 TRP A 47 12.323 1.867 -27.933 1.00 0.00 C ATOM 726 CH2 TRP A 47 13.457 2.136 -27.154 1.00 0.00 C ATOM 0 H TRP A 47 8.366 7.480 -26.837 1.00 0.00 H new ATOM 0 HA TRP A 47 8.999 5.230 -28.617 1.00 0.00 H new ATOM 0 HB2 TRP A 47 7.876 4.676 -25.832 1.00 0.00 H new ATOM 0 HB3 TRP A 47 8.227 3.493 -27.077 1.00 0.00 H new ATOM 0 HD1 TRP A 47 9.940 5.807 -24.565 1.00 0.00 H new ATOM 0 HE1 TRP A 47 12.415 5.123 -24.275 1.00 0.00 H new ATOM 0 HE3 TRP A 47 10.249 2.332 -28.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 14.262 3.293 -25.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 12.376 1.134 -28.725 1.00 0.00 H new ATOM 0 HH2 TRP A 47 14.381 1.611 -27.346 1.00 0.00 H new ATOM 737 N PHE A 48 6.218 6.319 -27.184 1.00 0.00 N ATOM 738 CA PHE A 48 4.781 6.576 -27.479 1.00 0.00 C ATOM 739 C PHE A 48 4.104 5.270 -27.902 1.00 0.00 C ATOM 740 O PHE A 48 4.164 4.321 -27.138 1.00 0.00 O ATOM 741 CB PHE A 48 4.669 7.598 -28.612 1.00 0.00 C ATOM 742 CG PHE A 48 3.428 8.436 -28.416 1.00 0.00 C ATOM 743 CD1 PHE A 48 2.162 7.844 -28.498 1.00 0.00 C ATOM 744 CD2 PHE A 48 3.544 9.806 -28.153 1.00 0.00 C ATOM 745 CE1 PHE A 48 1.012 8.621 -28.316 1.00 0.00 C ATOM 746 CE2 PHE A 48 2.393 10.585 -27.971 1.00 0.00 C ATOM 747 CZ PHE A 48 1.128 9.992 -28.053 1.00 0.00 C ATOM 748 OXT PHE A 48 3.537 5.242 -28.981 1.00 0.00 O ATOM 0 H PHE A 48 6.525 6.593 -26.251 1.00 0.00 H new ATOM 0 HA PHE A 48 4.291 6.966 -26.587 1.00 0.00 H new ATOM 0 HB2 PHE A 48 5.552 8.236 -28.628 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.627 7.087 -29.574 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.073 6.787 -28.702 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.521 10.263 -28.090 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.036 8.164 -28.378 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.482 11.642 -27.768 1.00 0.00 H new ATOM 0 HZ PHE A 48 0.241 10.592 -27.913 1.00 0.00 H new