USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 326 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -5.87! C(o=-5.9!,f=-3.8!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.208 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -146:sc= -0.472 (180deg=-1.68!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -58:sc= 1.15 USER MOD Single : A 47 SER OG : rot -67:sc= 0.886 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -11.911 4.220 -0.427 1.00 0.00 N ATOM 106 CA ALA A 9 -12.897 3.140 -0.164 1.00 0.00 C ATOM 107 C ALA A 9 -12.862 2.131 -1.314 1.00 0.00 C ATOM 108 O ALA A 9 -12.746 0.941 -1.101 1.00 0.00 O ATOM 109 CB ALA A 9 -14.298 3.743 -0.054 1.00 0.00 C ATOM 0 HA ALA A 9 -12.647 2.637 0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.021 2.951 0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.321 4.463 0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -14.552 4.246 -0.987 1.00 0.00 H new ATOM 115 N ALA A 10 -12.956 2.594 -2.533 1.00 0.00 N ATOM 116 CA ALA A 10 -12.922 1.649 -3.685 1.00 0.00 C ATOM 117 C ALA A 10 -11.596 0.903 -3.682 1.00 0.00 C ATOM 118 O ALA A 10 -11.543 -0.271 -3.947 1.00 0.00 O ATOM 119 CB ALA A 10 -13.068 2.414 -4.997 1.00 0.00 C ATOM 0 H ALA A 10 -13.054 3.579 -2.779 1.00 0.00 H new ATOM 0 HA ALA A 10 -13.747 0.942 -3.592 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -13.042 1.713 -5.832 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -14.017 2.949 -5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.249 3.127 -5.096 1.00 0.00 H new ATOM 125 N PHE A 11 -10.519 1.570 -3.377 1.00 0.00 N ATOM 126 CA PHE A 11 -9.210 0.866 -3.354 1.00 0.00 C ATOM 127 C PHE A 11 -9.389 -0.459 -2.616 1.00 0.00 C ATOM 128 O PHE A 11 -9.042 -1.511 -3.112 1.00 0.00 O ATOM 129 CB PHE A 11 -8.173 1.727 -2.631 1.00 0.00 C ATOM 130 CG PHE A 11 -6.903 1.773 -3.448 1.00 0.00 C ATOM 131 CD1 PHE A 11 -6.840 2.562 -4.603 1.00 0.00 C ATOM 132 CD2 PHE A 11 -5.789 1.025 -3.050 1.00 0.00 C ATOM 133 CE1 PHE A 11 -5.663 2.603 -5.360 1.00 0.00 C ATOM 134 CE2 PHE A 11 -4.613 1.065 -3.808 1.00 0.00 C ATOM 135 CZ PHE A 11 -4.550 1.854 -4.962 1.00 0.00 C ATOM 0 H PHE A 11 -10.489 2.563 -3.145 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.864 0.683 -4.371 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.560 2.735 -2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.968 1.316 -1.642 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.700 3.139 -4.910 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.837 0.417 -2.158 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.614 3.212 -6.250 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.754 0.487 -3.502 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.642 1.885 -5.546 1.00 0.00 H new ATOM 145 N ASP A 12 -9.959 -0.415 -1.444 1.00 0.00 N ATOM 146 CA ASP A 12 -10.190 -1.671 -0.680 1.00 0.00 C ATOM 147 C ASP A 12 -11.183 -2.550 -1.453 1.00 0.00 C ATOM 148 O ASP A 12 -11.088 -3.761 -1.450 1.00 0.00 O ATOM 149 CB ASP A 12 -10.770 -1.328 0.696 1.00 0.00 C ATOM 150 CG ASP A 12 -9.633 -1.188 1.711 1.00 0.00 C ATOM 151 OD1 ASP A 12 -8.780 -0.341 1.503 1.00 0.00 O ATOM 152 OD2 ASP A 12 -9.635 -1.929 2.681 1.00 0.00 O ATOM 0 H ASP A 12 -10.275 0.438 -0.982 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.249 -2.206 -0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -11.339 -0.400 0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.462 -2.107 1.015 1.00 0.00 H new ATOM 157 N SER A 13 -12.136 -1.943 -2.116 1.00 0.00 N ATOM 158 CA SER A 13 -13.137 -2.736 -2.895 1.00 0.00 C ATOM 159 C SER A 13 -12.496 -3.244 -4.193 1.00 0.00 C ATOM 160 O SER A 13 -12.125 -4.391 -4.301 1.00 0.00 O ATOM 161 CB SER A 13 -14.334 -1.848 -3.236 1.00 0.00 C ATOM 162 OG SER A 13 -15.513 -2.408 -2.669 1.00 0.00 O ATOM 0 H SER A 13 -12.264 -0.932 -2.151 1.00 0.00 H new ATOM 0 HA SER A 13 -13.468 -3.585 -2.298 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.175 -0.841 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.442 -1.763 -4.317 1.00 0.00 H new ATOM 0 HG SER A 13 -16.282 -1.840 -2.885 1.00 0.00 H new ATOM 168 N LEU A 14 -12.371 -2.392 -5.181 1.00 0.00 N ATOM 169 CA LEU A 14 -11.762 -2.817 -6.482 1.00 0.00 C ATOM 170 C LEU A 14 -10.569 -3.766 -6.246 1.00 0.00 C ATOM 171 O LEU A 14 -10.235 -4.569 -7.095 1.00 0.00 O ATOM 172 CB LEU A 14 -11.273 -1.577 -7.236 1.00 0.00 C ATOM 173 CG LEU A 14 -10.178 -0.884 -6.424 1.00 0.00 C ATOM 174 CD1 LEU A 14 -8.807 -1.333 -6.929 1.00 0.00 C ATOM 175 CD2 LEU A 14 -10.305 0.633 -6.582 1.00 0.00 C ATOM 0 H LEU A 14 -12.666 -1.416 -5.143 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.518 -3.344 -7.065 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.889 -1.862 -8.215 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.103 -0.891 -7.406 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.285 -1.150 -5.372 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.026 -0.839 -6.350 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.714 -2.413 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.702 -1.067 -7.981 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.524 1.126 -6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.200 0.899 -7.634 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.282 0.956 -6.222 1.00 0.00 H new ATOM 187 N GLN A 15 -9.932 -3.695 -5.104 1.00 0.00 N ATOM 188 CA GLN A 15 -8.793 -4.595 -4.838 1.00 0.00 C ATOM 189 C GLN A 15 -9.350 -5.931 -4.406 1.00 0.00 C ATOM 190 O GLN A 15 -9.125 -6.932 -5.041 1.00 0.00 O ATOM 191 CB GLN A 15 -7.920 -4.009 -3.729 1.00 0.00 C ATOM 192 CG GLN A 15 -6.949 -2.987 -4.329 1.00 0.00 C ATOM 193 CD GLN A 15 -5.520 -3.334 -3.910 1.00 0.00 C ATOM 194 OE1 GLN A 15 -4.873 -2.569 -3.222 1.00 0.00 O ATOM 195 NE2 GLN A 15 -4.996 -4.464 -4.299 1.00 0.00 N ATOM 0 H GLN A 15 -10.160 -3.048 -4.349 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.181 -4.712 -5.732 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.545 -3.533 -2.973 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.366 -4.804 -3.230 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.031 -2.987 -5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.205 -1.983 -3.990 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.539 -5.106 -4.876 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.043 -4.705 -4.026 1.00 0.00 H new ATOM 204 N ALA A 16 -10.103 -5.943 -3.325 1.00 0.00 N ATOM 205 CA ALA A 16 -10.712 -7.214 -2.833 1.00 0.00 C ATOM 206 C ALA A 16 -11.531 -7.875 -3.941 1.00 0.00 C ATOM 207 O ALA A 16 -11.897 -9.026 -3.860 1.00 0.00 O ATOM 208 CB ALA A 16 -11.620 -6.913 -1.638 1.00 0.00 C ATOM 0 H ALA A 16 -10.319 -5.119 -2.764 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.916 -7.894 -2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.066 -7.840 -1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.033 -6.458 -0.840 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -12.409 -6.226 -1.944 1.00 0.00 H new ATOM 214 N SER A 17 -11.815 -7.158 -4.964 1.00 0.00 N ATOM 215 CA SER A 17 -12.610 -7.731 -6.095 1.00 0.00 C ATOM 216 C SER A 17 -11.698 -8.527 -7.033 1.00 0.00 C ATOM 217 O SER A 17 -12.068 -8.856 -8.142 1.00 0.00 O ATOM 218 CB SER A 17 -13.282 -6.603 -6.875 1.00 0.00 C ATOM 219 OG SER A 17 -14.670 -6.888 -7.011 1.00 0.00 O ATOM 0 H SER A 17 -11.535 -6.185 -5.084 1.00 0.00 H new ATOM 0 HA SER A 17 -13.371 -8.397 -5.688 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.143 -5.654 -6.357 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.822 -6.500 -7.858 1.00 0.00 H new ATOM 0 HG SER A 17 -15.105 -6.165 -7.510 1.00 0.00 H new ATOM 225 N ALA A 18 -10.516 -8.832 -6.602 1.00 0.00 N ATOM 226 CA ALA A 18 -9.579 -9.601 -7.469 1.00 0.00 C ATOM 227 C ALA A 18 -9.181 -8.740 -8.669 1.00 0.00 C ATOM 228 O ALA A 18 -9.609 -8.973 -9.781 1.00 0.00 O ATOM 229 CB ALA A 18 -10.266 -10.877 -7.960 1.00 0.00 C ATOM 0 H ALA A 18 -10.151 -8.583 -5.683 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.689 -9.868 -6.899 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.580 -11.439 -8.594 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.552 -11.488 -7.104 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.156 -10.614 -8.532 1.00 0.00 H new ATOM 235 N THR A 19 -8.369 -7.738 -8.451 1.00 0.00 N ATOM 236 CA THR A 19 -7.955 -6.859 -9.584 1.00 0.00 C ATOM 237 C THR A 19 -6.427 -6.880 -9.742 1.00 0.00 C ATOM 238 O THR A 19 -5.910 -6.827 -10.841 1.00 0.00 O ATOM 239 CB THR A 19 -8.422 -5.424 -9.311 1.00 0.00 C ATOM 240 OG1 THR A 19 -8.330 -4.663 -10.508 1.00 0.00 O ATOM 241 CG2 THR A 19 -7.541 -4.790 -8.233 1.00 0.00 C ATOM 0 H THR A 19 -7.977 -7.492 -7.542 1.00 0.00 H new ATOM 0 HA THR A 19 -8.410 -7.226 -10.504 1.00 0.00 H new ATOM 0 HB THR A 19 -9.456 -5.439 -8.966 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.629 -3.746 -10.336 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.876 -3.771 -8.042 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.613 -5.373 -7.315 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.505 -4.774 -8.573 1.00 0.00 H new ATOM 249 N GLU A 20 -5.700 -6.952 -8.659 1.00 0.00 N ATOM 250 CA GLU A 20 -4.208 -6.970 -8.768 1.00 0.00 C ATOM 251 C GLU A 20 -3.682 -8.316 -8.354 1.00 0.00 C ATOM 252 O GLU A 20 -2.662 -8.773 -8.814 1.00 0.00 O ATOM 253 CB GLU A 20 -3.612 -5.874 -7.866 1.00 0.00 C ATOM 254 CG GLU A 20 -3.540 -6.334 -6.400 1.00 0.00 C ATOM 255 CD GLU A 20 -2.559 -5.425 -5.651 1.00 0.00 C ATOM 256 OE1 GLU A 20 -2.103 -4.464 -6.247 1.00 0.00 O ATOM 257 OE2 GLU A 20 -2.280 -5.702 -4.502 1.00 0.00 O ATOM 0 H GLU A 20 -6.069 -6.999 -7.709 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.920 -6.780 -9.802 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.613 -5.614 -8.217 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.219 -4.972 -7.937 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.527 -6.287 -5.940 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.212 -7.372 -6.345 1.00 0.00 H new ATOM 264 N TYR A 21 -4.384 -8.920 -7.490 1.00 0.00 N ATOM 265 CA TYR A 21 -4.022 -10.264 -6.947 1.00 0.00 C ATOM 266 C TYR A 21 -4.566 -10.343 -5.549 1.00 0.00 C ATOM 267 O TYR A 21 -4.781 -11.413 -5.019 1.00 0.00 O ATOM 268 CB TYR A 21 -2.496 -10.484 -6.900 1.00 0.00 C ATOM 269 CG TYR A 21 -1.858 -9.487 -5.959 1.00 0.00 C ATOM 270 CD1 TYR A 21 -2.016 -9.634 -4.574 1.00 0.00 C ATOM 271 CD2 TYR A 21 -1.098 -8.426 -6.466 1.00 0.00 C ATOM 272 CE1 TYR A 21 -1.417 -8.719 -3.699 1.00 0.00 C ATOM 273 CE2 TYR A 21 -0.496 -7.514 -5.589 1.00 0.00 C ATOM 274 CZ TYR A 21 -0.657 -7.662 -4.206 1.00 0.00 C ATOM 275 OH TYR A 21 -0.059 -6.766 -3.341 1.00 0.00 O ATOM 0 H TYR A 21 -5.246 -8.537 -7.101 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.441 -11.031 -7.598 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.277 -11.499 -6.570 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.074 -10.375 -7.899 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.600 -10.453 -4.181 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.976 -8.311 -7.533 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.543 -8.831 -2.632 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.092 -6.697 -5.980 1.00 0.00 H new ATOM 0 HH TYR A 21 0.433 -6.093 -3.856 1.00 0.00 H new ATOM 285 N ILE A 22 -4.813 -9.217 -4.928 1.00 0.00 N ATOM 286 CA ILE A 22 -5.364 -9.283 -3.559 1.00 0.00 C ATOM 287 C ILE A 22 -6.860 -8.970 -3.594 1.00 0.00 C ATOM 288 O ILE A 22 -7.311 -7.921 -3.219 1.00 0.00 O ATOM 289 CB ILE A 22 -4.583 -8.336 -2.590 1.00 0.00 C ATOM 290 CG1 ILE A 22 -5.517 -7.767 -1.474 1.00 0.00 C ATOM 291 CG2 ILE A 22 -3.951 -7.215 -3.361 1.00 0.00 C ATOM 292 CD1 ILE A 22 -5.925 -6.310 -1.780 1.00 0.00 C ATOM 0 H ILE A 22 -4.659 -8.282 -5.305 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.239 -10.293 -3.169 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.801 -8.921 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.409 -8.388 -1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.007 -7.811 -0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.410 -6.562 -2.676 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.258 -7.624 -4.096 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.725 -6.643 -3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.575 -5.940 -0.987 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.033 -5.687 -1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.456 -6.273 -2.731 1.00 0.00 H new ATOM 304 N GLY A 23 -7.639 -9.900 -4.021 1.00 0.00 N ATOM 305 CA GLY A 23 -9.090 -9.669 -4.038 1.00 0.00 C ATOM 306 C GLY A 23 -9.666 -10.338 -2.802 1.00 0.00 C ATOM 307 O GLY A 23 -10.815 -10.723 -2.758 1.00 0.00 O ATOM 0 H GLY A 23 -7.335 -10.813 -4.360 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.310 -8.601 -4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.535 -10.084 -4.943 1.00 0.00 H new ATOM 311 N TYR A 24 -8.856 -10.476 -1.780 1.00 0.00 N ATOM 312 CA TYR A 24 -9.339 -11.112 -0.534 1.00 0.00 C ATOM 313 C TYR A 24 -9.798 -9.999 0.410 1.00 0.00 C ATOM 314 O TYR A 24 -10.358 -10.254 1.458 1.00 0.00 O ATOM 315 CB TYR A 24 -8.215 -11.971 0.137 1.00 0.00 C ATOM 316 CG TYR A 24 -7.413 -12.721 -0.901 1.00 0.00 C ATOM 317 CD1 TYR A 24 -7.892 -12.885 -2.206 1.00 0.00 C ATOM 318 CD2 TYR A 24 -6.163 -13.237 -0.547 1.00 0.00 C ATOM 319 CE1 TYR A 24 -7.122 -13.561 -3.146 1.00 0.00 C ATOM 320 CE2 TYR A 24 -5.394 -13.912 -1.482 1.00 0.00 C ATOM 321 CZ TYR A 24 -5.869 -14.078 -2.788 1.00 0.00 C ATOM 322 OH TYR A 24 -5.106 -14.749 -3.722 1.00 0.00 O ATOM 0 H TYR A 24 -7.882 -10.173 -1.764 1.00 0.00 H new ATOM 0 HA TYR A 24 -10.164 -11.787 -0.760 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.554 -11.324 0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.661 -12.677 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.857 -12.487 -2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -5.795 -13.109 0.460 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.490 -13.688 -4.153 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.429 -14.309 -1.203 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.266 -15.041 -3.310 1.00 0.00 H new ATOM 332 N ALA A 25 -9.571 -8.747 0.025 1.00 0.00 N ATOM 333 CA ALA A 25 -10.003 -7.595 0.876 1.00 0.00 C ATOM 334 C ALA A 25 -8.940 -7.300 1.918 1.00 0.00 C ATOM 335 O ALA A 25 -9.236 -6.883 3.020 1.00 0.00 O ATOM 336 CB ALA A 25 -11.328 -7.924 1.572 1.00 0.00 C ATOM 0 H ALA A 25 -9.104 -8.487 -0.844 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.141 -6.719 0.242 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.634 -7.079 2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.094 -8.122 0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -11.200 -8.805 2.201 1.00 0.00 H new ATOM 342 N TRP A 26 -7.702 -7.506 1.587 1.00 0.00 N ATOM 343 CA TRP A 26 -6.630 -7.229 2.568 1.00 0.00 C ATOM 344 C TRP A 26 -5.525 -6.455 1.886 1.00 0.00 C ATOM 345 O TRP A 26 -4.365 -6.648 2.108 1.00 0.00 O ATOM 346 CB TRP A 26 -6.130 -8.541 3.118 1.00 0.00 C ATOM 347 CG TRP A 26 -4.951 -9.052 2.346 1.00 0.00 C ATOM 348 CD1 TRP A 26 -3.704 -8.977 2.761 1.00 0.00 C ATOM 349 CD2 TRP A 26 -4.904 -9.683 1.054 1.00 0.00 C ATOM 350 NE1 TRP A 26 -2.880 -9.549 1.811 1.00 0.00 N ATOM 351 CE2 TRP A 26 -3.589 -10.013 0.756 1.00 0.00 C ATOM 352 CE3 TRP A 26 -5.860 -10.005 0.147 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -3.252 -10.656 -0.411 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -5.532 -10.647 -1.040 1.00 0.00 C ATOM 355 CH2 TRP A 26 -4.224 -10.980 -1.310 1.00 0.00 C ATOM 0 H TRP A 26 -7.388 -7.854 0.681 1.00 0.00 H new ATOM 0 HA TRP A 26 -7.003 -6.627 3.396 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -5.853 -8.415 4.165 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.932 -9.278 3.087 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.378 -8.539 3.693 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.865 -9.613 1.894 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -6.891 -9.758 0.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -2.221 -10.904 -0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -6.306 -10.886 -1.754 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.970 -11.493 -2.226 1.00 0.00 H new ATOM 366 N ALA A 27 -5.896 -5.601 1.068 1.00 0.00 N ATOM 367 CA ALA A 27 -4.908 -4.789 0.336 1.00 0.00 C ATOM 368 C ALA A 27 -4.044 -4.039 1.329 1.00 0.00 C ATOM 369 O ALA A 27 -2.912 -3.700 1.045 1.00 0.00 O ATOM 370 CB ALA A 27 -5.633 -3.813 -0.586 1.00 0.00 C ATOM 0 H ALA A 27 -6.870 -5.399 0.844 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.272 -5.434 -0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.902 -3.212 -1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.244 -4.369 -1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.272 -3.159 0.007 1.00 0.00 H new ATOM 376 N MET A 28 -4.553 -3.790 2.505 1.00 0.00 N ATOM 377 CA MET A 28 -3.741 -3.086 3.520 1.00 0.00 C ATOM 378 C MET A 28 -2.348 -3.720 3.531 1.00 0.00 C ATOM 379 O MET A 28 -1.355 -3.094 3.848 1.00 0.00 O ATOM 380 CB MET A 28 -4.390 -3.238 4.899 1.00 0.00 C ATOM 381 CG MET A 28 -4.796 -4.696 5.116 1.00 0.00 C ATOM 382 SD MET A 28 -4.468 -5.163 6.833 1.00 0.00 S ATOM 383 CE MET A 28 -6.167 -5.022 7.438 1.00 0.00 C ATOM 0 H MET A 28 -5.495 -4.046 2.800 1.00 0.00 H new ATOM 0 HA MET A 28 -3.674 -2.024 3.283 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.694 -2.924 5.677 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.264 -2.591 4.974 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.854 -4.828 4.887 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.240 -5.344 4.439 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.197 -5.271 8.499 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.521 -4.001 7.295 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.808 -5.709 6.885 1.00 0.00 H new ATOM 393 N VAL A 29 -2.293 -4.971 3.169 1.00 0.00 N ATOM 394 CA VAL A 29 -1.012 -5.712 3.118 1.00 0.00 C ATOM 395 C VAL A 29 -0.042 -4.991 2.159 1.00 0.00 C ATOM 396 O VAL A 29 1.044 -4.598 2.539 1.00 0.00 O ATOM 397 CB VAL A 29 -1.303 -7.181 2.635 1.00 0.00 C ATOM 398 CG1 VAL A 29 -0.307 -7.611 1.540 1.00 0.00 C ATOM 399 CG2 VAL A 29 -1.155 -8.122 3.836 1.00 0.00 C ATOM 0 H VAL A 29 -3.108 -5.522 2.900 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.548 -5.750 4.103 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.311 -7.225 2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.531 -8.630 1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.393 -6.939 0.686 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.708 -7.568 1.934 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.353 -9.147 3.522 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.141 -8.053 4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.866 -7.837 4.612 1.00 0.00 H new ATOM 409 N VAL A 30 -0.427 -4.827 0.922 1.00 0.00 N ATOM 410 CA VAL A 30 0.469 -4.145 -0.060 1.00 0.00 C ATOM 411 C VAL A 30 0.739 -2.704 0.389 1.00 0.00 C ATOM 412 O VAL A 30 1.779 -2.142 0.108 1.00 0.00 O ATOM 413 CB VAL A 30 -0.202 -4.135 -1.438 1.00 0.00 C ATOM 414 CG1 VAL A 30 -1.339 -3.109 -1.449 1.00 0.00 C ATOM 415 CG2 VAL A 30 0.830 -3.760 -2.504 1.00 0.00 C ATOM 0 H VAL A 30 -1.324 -5.136 0.547 1.00 0.00 H new ATOM 0 HA VAL A 30 1.415 -4.683 -0.116 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.605 -5.125 -1.651 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.815 -3.104 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.075 -3.374 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.937 -2.119 -1.235 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.354 -3.753 -3.485 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.232 -2.770 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.640 -4.490 -2.499 1.00 0.00 H new ATOM 425 N VAL A 31 -0.188 -2.102 1.080 1.00 0.00 N ATOM 426 CA VAL A 31 0.019 -0.701 1.539 1.00 0.00 C ATOM 427 C VAL A 31 1.259 -0.637 2.435 1.00 0.00 C ATOM 428 O VAL A 31 2.252 -0.005 2.104 1.00 0.00 O ATOM 429 CB VAL A 31 -1.214 -0.242 2.326 1.00 0.00 C ATOM 430 CG1 VAL A 31 -0.885 1.028 3.115 1.00 0.00 C ATOM 431 CG2 VAL A 31 -2.358 0.049 1.352 1.00 0.00 C ATOM 0 H VAL A 31 -1.080 -2.520 1.347 1.00 0.00 H new ATOM 0 HA VAL A 31 0.164 -0.048 0.679 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.511 -1.029 3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.765 1.349 3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.071 0.824 3.810 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.584 1.817 2.426 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.236 0.376 1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.055 0.834 0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.599 -0.855 0.793 1.00 0.00 H new ATOM 441 N ILE A 32 1.214 -1.274 3.571 1.00 0.00 N ATOM 442 CA ILE A 32 2.379 -1.237 4.473 1.00 0.00 C ATOM 443 C ILE A 32 3.587 -1.806 3.789 1.00 0.00 C ATOM 444 O ILE A 32 4.583 -1.175 3.715 1.00 0.00 O ATOM 445 CB ILE A 32 2.089 -2.029 5.716 1.00 0.00 C ATOM 446 CG1 ILE A 32 3.365 -2.153 6.557 1.00 0.00 C ATOM 447 CG2 ILE A 32 1.576 -3.422 5.350 1.00 0.00 C ATOM 448 CD1 ILE A 32 2.993 -2.398 8.020 1.00 0.00 C ATOM 0 H ILE A 32 0.418 -1.816 3.907 1.00 0.00 H new ATOM 0 HA ILE A 32 2.578 -0.199 4.741 1.00 0.00 H new ATOM 0 HB ILE A 32 1.322 -1.512 6.293 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.979 -2.973 6.185 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.960 -1.244 6.470 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.370 -3.985 6.261 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.661 -3.331 4.765 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.331 -3.945 4.763 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.901 -2.486 8.616 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.396 -1.564 8.388 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.416 -3.319 8.099 1.00 0.00 H new ATOM 460 N VAL A 33 3.519 -2.997 3.278 1.00 0.00 N ATOM 461 CA VAL A 33 4.718 -3.551 2.604 1.00 0.00 C ATOM 462 C VAL A 33 5.278 -2.495 1.670 1.00 0.00 C ATOM 463 O VAL A 33 6.455 -2.480 1.367 1.00 0.00 O ATOM 464 CB VAL A 33 4.346 -4.809 1.818 1.00 0.00 C ATOM 465 CG1 VAL A 33 5.596 -5.387 1.153 1.00 0.00 C ATOM 466 CG2 VAL A 33 3.749 -5.848 2.772 1.00 0.00 C ATOM 0 H VAL A 33 2.699 -3.603 3.296 1.00 0.00 H new ATOM 0 HA VAL A 33 5.469 -3.823 3.346 1.00 0.00 H new ATOM 0 HB VAL A 33 3.614 -4.554 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.329 -6.283 0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.021 -4.648 0.474 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.330 -5.642 1.917 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.483 -6.745 2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.481 -6.102 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.857 -5.438 3.245 1.00 0.00 H new ATOM 476 N GLY A 34 4.457 -1.579 1.243 1.00 0.00 N ATOM 477 CA GLY A 34 4.973 -0.500 0.373 1.00 0.00 C ATOM 478 C GLY A 34 5.913 0.343 1.222 1.00 0.00 C ATOM 479 O GLY A 34 7.041 0.607 0.858 1.00 0.00 O ATOM 0 H GLY A 34 3.461 -1.534 1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.498 -0.916 -0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.155 0.107 -0.016 1.00 0.00 H new ATOM 483 N ALA A 35 5.447 0.755 2.372 1.00 0.00 N ATOM 484 CA ALA A 35 6.297 1.573 3.284 1.00 0.00 C ATOM 485 C ALA A 35 7.437 0.710 3.885 1.00 0.00 C ATOM 486 O ALA A 35 8.581 1.111 3.882 1.00 0.00 O ATOM 487 CB ALA A 35 5.433 2.127 4.418 1.00 0.00 C ATOM 0 H ALA A 35 4.508 0.558 2.720 1.00 0.00 H new ATOM 0 HA ALA A 35 6.738 2.391 2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.051 2.726 5.087 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.641 2.749 4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.990 1.301 4.975 1.00 0.00 H new ATOM 493 N THR A 36 7.141 -0.466 4.417 1.00 0.00 N ATOM 494 CA THR A 36 8.228 -1.298 5.011 1.00 0.00 C ATOM 495 C THR A 36 9.273 -1.636 3.939 1.00 0.00 C ATOM 496 O THR A 36 10.413 -1.228 4.021 1.00 0.00 O ATOM 497 CB THR A 36 7.630 -2.592 5.568 1.00 0.00 C ATOM 498 OG1 THR A 36 6.728 -2.279 6.622 1.00 0.00 O ATOM 499 CG2 THR A 36 8.750 -3.487 6.099 1.00 0.00 C ATOM 0 H THR A 36 6.206 -0.871 4.460 1.00 0.00 H new ATOM 0 HA THR A 36 8.709 -0.740 5.815 1.00 0.00 H new ATOM 0 HB THR A 36 7.096 -3.117 4.776 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.342 -3.106 6.979 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.323 -4.408 6.495 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.440 -3.726 5.289 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.287 -2.966 6.891 1.00 0.00 H new ATOM 507 N ILE A 37 8.892 -2.383 2.943 1.00 0.00 N ATOM 508 CA ILE A 37 9.860 -2.761 1.867 1.00 0.00 C ATOM 509 C ILE A 37 10.245 -1.527 1.049 1.00 0.00 C ATOM 510 O ILE A 37 11.221 -1.527 0.326 1.00 0.00 O ATOM 511 CB ILE A 37 9.205 -3.777 0.947 1.00 0.00 C ATOM 512 CG1 ILE A 37 8.780 -5.005 1.758 1.00 0.00 C ATOM 513 CG2 ILE A 37 10.199 -4.200 -0.136 1.00 0.00 C ATOM 514 CD1 ILE A 37 9.946 -5.465 2.636 1.00 0.00 C ATOM 0 H ILE A 37 7.949 -2.752 2.823 1.00 0.00 H new ATOM 0 HA ILE A 37 10.755 -3.184 2.323 1.00 0.00 H new ATOM 0 HB ILE A 37 8.327 -3.330 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.917 -4.763 2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.476 -5.809 1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.729 -4.929 -0.796 1.00 0.00 H new ATOM 0 HG22 ILE A 37 10.500 -3.327 -0.715 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.077 -4.646 0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.644 -6.339 3.213 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.797 -5.723 2.005 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.229 -4.661 3.316 1.00 0.00 H new ATOM 526 N GLY A 38 9.489 -0.481 1.160 1.00 0.00 N ATOM 527 CA GLY A 38 9.806 0.757 0.392 1.00 0.00 C ATOM 528 C GLY A 38 10.969 1.457 1.066 1.00 0.00 C ATOM 529 O GLY A 38 12.090 1.406 0.603 1.00 0.00 O ATOM 0 H GLY A 38 8.660 -0.424 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.059 0.509 -0.639 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.937 1.414 0.357 1.00 0.00 H new ATOM 533 N ILE A 39 10.722 2.091 2.175 1.00 0.00 N ATOM 534 CA ILE A 39 11.823 2.766 2.891 1.00 0.00 C ATOM 535 C ILE A 39 12.891 1.715 3.212 1.00 0.00 C ATOM 536 O ILE A 39 14.021 2.038 3.511 1.00 0.00 O ATOM 537 CB ILE A 39 11.268 3.435 4.184 1.00 0.00 C ATOM 538 CG1 ILE A 39 11.673 4.911 4.195 1.00 0.00 C ATOM 539 CG2 ILE A 39 11.817 2.754 5.451 1.00 0.00 C ATOM 540 CD1 ILE A 39 13.198 5.024 4.151 1.00 0.00 C ATOM 0 H ILE A 39 9.804 2.168 2.613 1.00 0.00 H new ATOM 0 HA ILE A 39 12.269 3.551 2.281 1.00 0.00 H new ATOM 0 HB ILE A 39 10.183 3.332 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 39 11.235 5.425 3.339 1.00 0.00 H new ATOM 0 HG13 ILE A 39 11.288 5.398 5.091 1.00 0.00 H new ATOM 0 HG21 ILE A 39 11.409 3.246 6.334 1.00 0.00 H new ATOM 0 HG22 ILE A 39 11.527 1.703 5.454 1.00 0.00 H new ATOM 0 HG23 ILE A 39 12.904 2.830 5.463 1.00 0.00 H new ATOM 0 HD11 ILE A 39 13.485 6.075 4.159 1.00 0.00 H new ATOM 0 HD12 ILE A 39 13.625 4.525 5.021 1.00 0.00 H new ATOM 0 HD13 ILE A 39 13.572 4.553 3.242 1.00 0.00 H new ATOM 552 N LYS A 40 12.544 0.451 3.140 1.00 0.00 N ATOM 553 CA LYS A 40 13.560 -0.595 3.429 1.00 0.00 C ATOM 554 C LYS A 40 14.642 -0.531 2.353 1.00 0.00 C ATOM 555 O LYS A 40 15.751 -0.106 2.598 1.00 0.00 O ATOM 556 CB LYS A 40 12.907 -1.980 3.415 1.00 0.00 C ATOM 557 CG LYS A 40 13.999 -3.052 3.407 1.00 0.00 C ATOM 558 CD LYS A 40 13.372 -4.427 3.639 1.00 0.00 C ATOM 559 CE LYS A 40 14.403 -5.513 3.329 1.00 0.00 C ATOM 560 NZ LYS A 40 15.014 -5.251 1.994 1.00 0.00 N ATOM 0 H LYS A 40 11.615 0.108 2.897 1.00 0.00 H new ATOM 0 HA LYS A 40 13.995 -0.423 4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.267 -2.102 4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 40 12.270 -2.086 2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.528 -3.039 2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.735 -2.841 4.183 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.033 -4.515 4.671 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.495 -4.551 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.175 -5.527 4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.928 -6.494 3.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 15.229 -6.155 1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.348 -4.709 1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.892 -4.706 2.115 1.00 0.00 H new ATOM 574 N LEU A 41 14.323 -0.940 1.158 1.00 0.00 N ATOM 575 CA LEU A 41 15.328 -0.895 0.061 1.00 0.00 C ATOM 576 C LEU A 41 15.658 0.565 -0.267 1.00 0.00 C ATOM 577 O LEU A 41 16.572 0.852 -1.014 1.00 0.00 O ATOM 578 CB LEU A 41 14.751 -1.578 -1.181 1.00 0.00 C ATOM 579 CG LEU A 41 15.871 -1.836 -2.188 1.00 0.00 C ATOM 580 CD1 LEU A 41 16.948 -2.702 -1.538 1.00 0.00 C ATOM 581 CD2 LEU A 41 15.302 -2.564 -3.409 1.00 0.00 C ATOM 0 H LEU A 41 13.408 -1.304 0.893 1.00 0.00 H new ATOM 0 HA LEU A 41 16.235 -1.411 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 41 14.274 -2.518 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 41 13.982 -0.950 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 41 16.305 -0.886 -2.500 1.00 0.00 H new ATOM 0 HD11 LEU A 41 17.748 -2.887 -2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 41 17.353 -2.186 -0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 41 16.513 -3.652 -1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 41 16.101 -2.748 -4.128 1.00 0.00 H new ATOM 0 HD22 LEU A 41 14.868 -3.514 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 41 14.531 -1.949 -3.873 1.00 0.00 H new ATOM 593 N PHE A 42 14.916 1.487 0.284 1.00 0.00 N ATOM 594 CA PHE A 42 15.178 2.928 0.004 1.00 0.00 C ATOM 595 C PHE A 42 16.364 3.412 0.848 1.00 0.00 C ATOM 596 O PHE A 42 17.435 3.674 0.339 1.00 0.00 O ATOM 597 CB PHE A 42 13.930 3.745 0.357 1.00 0.00 C ATOM 598 CG PHE A 42 13.969 5.071 -0.363 1.00 0.00 C ATOM 599 CD1 PHE A 42 13.768 5.123 -1.747 1.00 0.00 C ATOM 600 CD2 PHE A 42 14.202 6.250 0.356 1.00 0.00 C ATOM 601 CE1 PHE A 42 13.800 6.354 -2.413 1.00 0.00 C ATOM 602 CE2 PHE A 42 14.236 7.481 -0.310 1.00 0.00 C ATOM 603 CZ PHE A 42 14.035 7.533 -1.695 1.00 0.00 C ATOM 0 H PHE A 42 14.138 1.304 0.917 1.00 0.00 H new ATOM 0 HA PHE A 42 15.414 3.057 -1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 42 13.032 3.194 0.077 1.00 0.00 H new ATOM 0 HB3 PHE A 42 13.882 3.906 1.434 1.00 0.00 H new ATOM 0 HD1 PHE A 42 13.588 4.214 -2.301 1.00 0.00 H new ATOM 0 HD2 PHE A 42 14.355 6.210 1.424 1.00 0.00 H new ATOM 0 HE1 PHE A 42 13.643 6.394 -3.481 1.00 0.00 H new ATOM 0 HE2 PHE A 42 14.417 8.390 0.244 1.00 0.00 H new ATOM 0 HZ PHE A 42 14.061 8.482 -2.209 1.00 0.00 H new ATOM 613 N LYS A 43 16.175 3.541 2.130 1.00 0.00 N ATOM 614 CA LYS A 43 17.285 4.019 3.010 1.00 0.00 C ATOM 615 C LYS A 43 18.426 2.989 3.040 1.00 0.00 C ATOM 616 O LYS A 43 19.571 3.330 3.261 1.00 0.00 O ATOM 617 CB LYS A 43 16.752 4.220 4.429 1.00 0.00 C ATOM 618 CG LYS A 43 17.389 5.465 5.046 1.00 0.00 C ATOM 619 CD LYS A 43 16.485 6.005 6.155 1.00 0.00 C ATOM 620 CE LYS A 43 16.486 5.032 7.334 1.00 0.00 C ATOM 621 NZ LYS A 43 16.209 5.778 8.595 1.00 0.00 N ATOM 0 H LYS A 43 15.299 3.337 2.611 1.00 0.00 H new ATOM 0 HA LYS A 43 17.668 4.961 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 43 15.667 4.326 4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 43 16.975 3.345 5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 43 18.372 5.221 5.450 1.00 0.00 H new ATOM 0 HG3 LYS A 43 17.539 6.227 4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 43 16.835 6.985 6.479 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.470 6.137 5.780 1.00 0.00 H new ATOM 0 HE2 LYS A 43 15.732 4.260 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 43 17.450 4.527 7.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 16.210 5.116 9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 16.944 6.499 8.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 15.280 6.240 8.528 1.00 0.00 H new ATOM 635 N LYS A 44 18.125 1.736 2.832 1.00 0.00 N ATOM 636 CA LYS A 44 19.201 0.695 2.866 1.00 0.00 C ATOM 637 C LYS A 44 19.993 0.719 1.559 1.00 0.00 C ATOM 638 O LYS A 44 21.015 0.075 1.431 1.00 0.00 O ATOM 639 CB LYS A 44 18.567 -0.682 3.041 1.00 0.00 C ATOM 640 CG LYS A 44 19.429 -1.528 3.980 1.00 0.00 C ATOM 641 CD LYS A 44 18.741 -1.639 5.341 1.00 0.00 C ATOM 642 CE LYS A 44 19.044 -0.389 6.167 1.00 0.00 C ATOM 643 NZ LYS A 44 18.716 -0.646 7.598 1.00 0.00 N ATOM 0 H LYS A 44 17.186 1.386 2.641 1.00 0.00 H new ATOM 0 HA LYS A 44 19.873 0.904 3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.560 -0.581 3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 44 18.473 -1.176 2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.582 -2.520 3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 44 20.414 -1.075 4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 44 17.665 -1.749 5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.090 -2.528 5.866 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.096 -0.120 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 44 18.462 0.455 5.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 18.922 0.205 8.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.707 -0.883 7.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.289 -1.440 7.948 1.00 0.00 H new ATOM 657 N PHE A 45 19.528 1.449 0.587 1.00 0.00 N ATOM 658 CA PHE A 45 20.251 1.509 -0.718 1.00 0.00 C ATOM 659 C PHE A 45 21.759 1.613 -0.475 1.00 0.00 C ATOM 660 O PHE A 45 22.545 0.959 -1.131 1.00 0.00 O ATOM 661 CB PHE A 45 19.783 2.731 -1.508 1.00 0.00 C ATOM 662 CG PHE A 45 19.170 2.278 -2.808 1.00 0.00 C ATOM 663 CD1 PHE A 45 19.987 1.805 -3.839 1.00 0.00 C ATOM 664 CD2 PHE A 45 17.783 2.329 -2.981 1.00 0.00 C ATOM 665 CE1 PHE A 45 19.418 1.383 -5.045 1.00 0.00 C ATOM 666 CE2 PHE A 45 17.212 1.907 -4.186 1.00 0.00 C ATOM 667 CZ PHE A 45 18.030 1.434 -5.219 1.00 0.00 C ATOM 0 H PHE A 45 18.677 2.009 0.637 1.00 0.00 H new ATOM 0 HA PHE A 45 20.038 0.602 -1.284 1.00 0.00 H new ATOM 0 HB2 PHE A 45 19.055 3.297 -0.927 1.00 0.00 H new ATOM 0 HB3 PHE A 45 20.624 3.397 -1.702 1.00 0.00 H new ATOM 0 HD1 PHE A 45 21.058 1.765 -3.704 1.00 0.00 H new ATOM 0 HD2 PHE A 45 17.153 2.694 -2.184 1.00 0.00 H new ATOM 0 HE1 PHE A 45 20.049 1.018 -5.842 1.00 0.00 H new ATOM 0 HE2 PHE A 45 16.141 1.946 -4.319 1.00 0.00 H new ATOM 0 HZ PHE A 45 17.590 1.108 -6.150 1.00 0.00 H new ATOM 677 N THR A 46 22.168 2.421 0.467 1.00 0.00 N ATOM 678 CA THR A 46 23.608 2.558 0.750 1.00 0.00 C ATOM 679 C THR A 46 23.835 3.663 1.789 1.00 0.00 C ATOM 680 O THR A 46 24.825 4.365 1.752 1.00 0.00 O ATOM 681 CB THR A 46 24.358 2.909 -0.537 1.00 0.00 C ATOM 682 OG1 THR A 46 25.728 3.151 -0.234 1.00 0.00 O ATOM 683 CG2 THR A 46 23.740 4.161 -1.159 1.00 0.00 C ATOM 0 H THR A 46 21.556 2.991 1.050 1.00 0.00 H new ATOM 0 HA THR A 46 23.982 1.612 1.142 1.00 0.00 H new ATOM 0 HB THR A 46 24.284 2.081 -1.242 1.00 0.00 H new ATOM 0 HG1 THR A 46 25.794 3.871 0.427 1.00 0.00 H new ATOM 0 HG21 THR A 46 24.273 4.413 -2.076 1.00 0.00 H new ATOM 0 HG22 THR A 46 22.691 3.973 -1.389 1.00 0.00 H new ATOM 0 HG23 THR A 46 23.815 4.991 -0.456 1.00 0.00 H new ATOM 691 N SER A 47 22.933 3.818 2.720 1.00 0.00 N ATOM 692 CA SER A 47 23.110 4.872 3.760 1.00 0.00 C ATOM 693 C SER A 47 22.997 6.262 3.118 1.00 0.00 C ATOM 694 O SER A 47 23.236 7.269 3.756 1.00 0.00 O ATOM 695 CB SER A 47 24.490 4.715 4.408 1.00 0.00 C ATOM 696 OG SER A 47 25.364 5.730 3.922 1.00 0.00 O ATOM 0 H SER A 47 22.083 3.261 2.806 1.00 0.00 H new ATOM 0 HA SER A 47 22.334 4.767 4.519 1.00 0.00 H new ATOM 0 HB2 SER A 47 24.404 4.784 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 47 24.899 3.730 4.183 1.00 0.00 H new ATOM 0 HG SER A 47 25.534 5.586 2.968 1.00 0.00 H new ATOM 702 N LYS A 48 22.636 6.328 1.865 1.00 0.00 N ATOM 703 CA LYS A 48 22.513 7.657 1.196 1.00 0.00 C ATOM 704 C LYS A 48 21.053 7.911 0.820 1.00 0.00 C ATOM 705 O LYS A 48 20.675 9.013 0.473 1.00 0.00 O ATOM 706 CB LYS A 48 23.374 7.675 -0.068 1.00 0.00 C ATOM 707 CG LYS A 48 24.665 8.449 0.205 1.00 0.00 C ATOM 708 CD LYS A 48 24.468 9.920 -0.168 1.00 0.00 C ATOM 709 CE LYS A 48 25.338 10.263 -1.378 1.00 0.00 C ATOM 710 NZ LYS A 48 24.996 11.630 -1.861 1.00 0.00 N ATOM 0 H LYS A 48 22.421 5.523 1.277 1.00 0.00 H new ATOM 0 HA LYS A 48 22.852 8.436 1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 48 23.607 6.656 -0.377 1.00 0.00 H new ATOM 0 HB3 LYS A 48 22.826 8.139 -0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 48 24.937 8.363 1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 48 25.486 8.023 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 48 23.419 10.111 -0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 48 24.732 10.558 0.675 1.00 0.00 H new ATOM 0 HE2 LYS A 48 26.393 10.214 -1.107 1.00 0.00 H new ATOM 0 HE3 LYS A 48 25.179 9.534 -2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 25.587 11.865 -2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 23.993 11.661 -2.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 25.169 12.320 -1.102 1.00 0.00 H new ATOM 724 N ALA A 49 20.228 6.903 0.885 1.00 0.00 N ATOM 725 CA ALA A 49 18.792 7.092 0.532 1.00 0.00 C ATOM 726 C ALA A 49 18.683 7.636 -0.895 1.00 0.00 C ATOM 727 O ALA A 49 18.652 8.832 -1.113 1.00 0.00 O ATOM 728 CB ALA A 49 18.155 8.085 1.505 1.00 0.00 C ATOM 0 H ALA A 49 20.485 5.957 1.167 1.00 0.00 H new ATOM 0 HA ALA A 49 18.274 6.135 0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.105 8.224 1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 49 18.232 7.699 2.521 1.00 0.00 H new ATOM 0 HB3 ALA A 49 18.674 9.041 1.440 1.00 0.00 H new ATOM 734 N SER A 50 18.622 6.769 -1.868 1.00 0.00 N ATOM 735 CA SER A 50 18.512 7.239 -3.278 1.00 0.00 C ATOM 736 C SER A 50 17.702 6.227 -4.091 1.00 0.00 C ATOM 737 O SER A 50 16.980 6.651 -4.978 1.00 0.00 O ATOM 738 CB SER A 50 19.910 7.372 -3.881 1.00 0.00 C ATOM 739 OG SER A 50 20.751 6.356 -3.348 1.00 0.00 O ATOM 740 OXT SER A 50 17.817 5.045 -3.812 1.00 0.00 O ATOM 0 H SER A 50 18.644 5.756 -1.748 1.00 0.00 H new ATOM 0 HA SER A 50 18.012 8.207 -3.300 1.00 0.00 H new ATOM 0 HB2 SER A 50 19.860 7.286 -4.966 1.00 0.00 H new ATOM 0 HB3 SER A 50 20.323 8.356 -3.658 1.00 0.00 H new ATOM 0 HG SER A 50 21.648 6.438 -3.734 1.00 0.00 H new