USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 0.425 (180deg=-2.39!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -102:sc= 1.19 USER MOD Single : A 20 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 33:sc= 0.777 USER MOD Single : A 37 ASN : amide:sc= -0.0965 K(o=-0.096,f=-1.2!) USER MOD Single : A 60 SER OG : rot -158:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 1.997 -9.375 0.483 1.00 0.00 N ATOM 83 CA CYS A 9 2.717 -8.371 -0.293 1.00 0.00 C ATOM 84 C CYS A 9 2.754 -7.037 0.444 1.00 0.00 C ATOM 85 O CYS A 9 1.774 -6.635 1.072 1.00 0.00 O ATOM 86 CB CYS A 9 2.063 -8.192 -1.664 1.00 0.00 C ATOM 87 SG CYS A 9 2.667 -9.338 -2.926 1.00 0.00 S ATOM 0 HA CYS A 9 3.741 -8.718 -0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.985 -8.318 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.233 -7.171 -2.005 1.00 0.00 H new ATOM 0 HG CYS A 9 2.053 -9.110 -4.049 1.00 0.00 H new ATOM 93 N PHE A 10 3.892 -6.355 0.366 1.00 0.00 N ATOM 94 CA PHE A 10 4.058 -5.067 1.029 1.00 0.00 C ATOM 95 C PHE A 10 4.601 -4.022 0.058 1.00 0.00 C ATOM 96 O PHE A 10 5.074 -4.354 -1.029 1.00 0.00 O ATOM 97 CB PHE A 10 4.999 -5.204 2.228 1.00 0.00 C ATOM 98 CG PHE A 10 4.544 -6.223 3.233 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.735 -7.576 3.003 1.00 0.00 C ATOM 100 CD2 PHE A 10 3.927 -5.827 4.409 1.00 0.00 C ATOM 101 CE1 PHE A 10 4.317 -8.515 3.926 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.507 -6.762 5.336 1.00 0.00 C ATOM 103 CZ PHE A 10 3.703 -8.108 5.095 1.00 0.00 C ATOM 0 H PHE A 10 4.713 -6.673 -0.150 1.00 0.00 H new ATOM 0 HA PHE A 10 3.080 -4.738 1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.992 -5.476 1.871 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.091 -4.236 2.720 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.216 -7.900 2.092 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.773 -4.776 4.603 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.470 -9.567 3.734 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.026 -6.441 6.248 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.377 -8.841 5.819 1.00 0.00 H new ATOM 113 N VAL A 11 4.530 -2.757 0.459 1.00 0.00 N ATOM 114 CA VAL A 11 5.014 -1.662 -0.373 1.00 0.00 C ATOM 115 C VAL A 11 5.522 -0.505 0.480 1.00 0.00 C ATOM 116 O VAL A 11 5.010 -0.253 1.571 1.00 0.00 O ATOM 117 CB VAL A 11 3.912 -1.145 -1.317 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.380 -2.274 -2.186 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.789 -0.499 -0.520 1.00 0.00 C ATOM 0 H VAL A 11 4.142 -2.465 1.356 1.00 0.00 H new ATOM 0 HA VAL A 11 5.837 -2.058 -0.969 1.00 0.00 H new ATOM 0 HB VAL A 11 4.344 -0.388 -1.972 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.602 -1.890 -2.846 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.192 -2.687 -2.784 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.963 -3.056 -1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.019 -0.139 -1.202 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.357 -1.233 0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.185 0.339 0.054 1.00 0.00 H new ATOM 129 N LYS A 12 6.532 0.195 -0.024 1.00 0.00 N ATOM 130 CA LYS A 12 7.110 1.328 0.690 1.00 0.00 C ATOM 131 C LYS A 12 6.660 2.648 0.072 1.00 0.00 C ATOM 132 O LYS A 12 6.832 2.874 -1.125 1.00 0.00 O ATOM 133 CB LYS A 12 8.637 1.240 0.677 1.00 0.00 C ATOM 134 CG LYS A 12 9.314 2.290 1.541 1.00 0.00 C ATOM 135 CD LYS A 12 10.783 2.445 1.182 1.00 0.00 C ATOM 136 CE LYS A 12 10.970 3.359 -0.019 1.00 0.00 C ATOM 137 NZ LYS A 12 10.936 2.603 -1.301 1.00 0.00 N ATOM 0 H LYS A 12 6.968 -0.002 -0.925 1.00 0.00 H new ATOM 0 HA LYS A 12 6.759 1.293 1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.938 0.250 1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.990 1.343 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.806 3.246 1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.222 2.013 2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.327 2.849 2.036 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.211 1.466 0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.187 4.117 -0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.922 3.884 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.817 2.771 -1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.840 1.587 -1.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.127 2.922 -1.871 1.00 0.00 H new ATOM 151 N ALA A 13 6.084 3.516 0.897 1.00 0.00 N ATOM 152 CA ALA A 13 5.613 4.815 0.431 1.00 0.00 C ATOM 153 C ALA A 13 6.779 5.703 0.009 1.00 0.00 C ATOM 154 O ALA A 13 7.411 6.354 0.842 1.00 0.00 O ATOM 155 CB ALA A 13 4.793 5.499 1.515 1.00 0.00 C ATOM 0 H ALA A 13 5.932 3.344 1.891 1.00 0.00 H new ATOM 0 HA ALA A 13 4.980 4.652 -0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.448 6.468 1.153 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.933 4.878 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.410 5.642 2.402 1.00 0.00 H new ATOM 161 N LEU A 14 7.060 5.723 -1.290 1.00 0.00 N ATOM 162 CA LEU A 14 8.152 6.531 -1.823 1.00 0.00 C ATOM 163 C LEU A 14 8.023 7.983 -1.376 1.00 0.00 C ATOM 164 O LEU A 14 9.024 8.660 -1.135 1.00 0.00 O ATOM 165 CB LEU A 14 8.168 6.456 -3.351 1.00 0.00 C ATOM 166 CG LEU A 14 8.405 5.070 -3.952 1.00 0.00 C ATOM 167 CD1 LEU A 14 7.792 4.979 -5.341 1.00 0.00 C ATOM 168 CD2 LEU A 14 9.893 4.757 -4.002 1.00 0.00 C ATOM 0 H LEU A 14 6.548 5.190 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 14 9.089 6.133 -1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.216 6.834 -3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.943 7.127 -3.720 1.00 0.00 H new ATOM 0 HG LEU A 14 7.920 4.331 -3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.970 3.986 -5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.719 5.158 -5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.247 5.728 -5.989 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.042 3.767 -4.433 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.401 5.500 -4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.304 4.779 -2.993 1.00 0.00 H new ATOM 180 N TYR A 15 6.787 8.456 -1.264 1.00 0.00 N ATOM 181 CA TYR A 15 6.528 9.828 -0.846 1.00 0.00 C ATOM 182 C TYR A 15 5.322 9.895 0.086 1.00 0.00 C ATOM 183 O TYR A 15 4.302 9.248 -0.152 1.00 0.00 O ATOM 184 CB TYR A 15 6.293 10.720 -2.066 1.00 0.00 C ATOM 185 CG TYR A 15 7.247 10.448 -3.207 1.00 0.00 C ATOM 186 CD1 TYR A 15 6.970 9.466 -4.151 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.426 11.171 -3.341 1.00 0.00 C ATOM 188 CE1 TYR A 15 7.838 9.214 -5.195 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.299 10.927 -4.383 1.00 0.00 C ATOM 190 CZ TYR A 15 9.001 9.947 -5.307 1.00 0.00 C ATOM 191 OH TYR A 15 9.870 9.699 -6.345 1.00 0.00 O ATOM 0 H TYR A 15 5.948 7.909 -1.457 1.00 0.00 H new ATOM 0 HA TYR A 15 7.404 10.187 -0.305 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.271 10.580 -2.417 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.387 11.764 -1.766 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.060 8.890 -4.066 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.664 11.937 -2.618 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.607 8.447 -5.920 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.210 11.500 -4.474 1.00 0.00 H new ATOM 0 HH TYR A 15 10.639 10.302 -6.279 1.00 0.00 H new ATOM 201 N ASP A 16 5.447 10.682 1.149 1.00 0.00 N ATOM 202 CA ASP A 16 4.367 10.836 2.118 1.00 0.00 C ATOM 203 C ASP A 16 3.051 11.157 1.418 1.00 0.00 C ATOM 204 O ASP A 16 2.991 12.039 0.560 1.00 0.00 O ATOM 205 CB ASP A 16 4.708 11.939 3.122 1.00 0.00 C ATOM 206 CG ASP A 16 4.979 13.270 2.449 1.00 0.00 C ATOM 207 OD1 ASP A 16 6.143 13.519 2.072 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.026 14.063 2.299 1.00 0.00 O ATOM 0 H ASP A 16 6.285 11.223 1.362 1.00 0.00 H new ATOM 0 HA ASP A 16 4.253 9.892 2.652 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.884 12.052 3.827 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.583 11.642 3.700 1.00 0.00 H new ATOM 213 N TYR A 17 1.999 10.436 1.788 1.00 0.00 N ATOM 214 CA TYR A 17 0.683 10.642 1.193 1.00 0.00 C ATOM 215 C TYR A 17 -0.307 11.165 2.229 1.00 0.00 C ATOM 216 O TYR A 17 -0.442 10.601 3.314 1.00 0.00 O ATOM 217 CB TYR A 17 0.164 9.337 0.588 1.00 0.00 C ATOM 218 CG TYR A 17 -1.167 9.482 -0.115 1.00 0.00 C ATOM 219 CD1 TYR A 17 -1.383 10.505 -1.030 1.00 0.00 C ATOM 220 CD2 TYR A 17 -2.207 8.596 0.136 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.598 10.642 -1.674 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.424 8.725 -0.505 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.615 9.749 -1.408 1.00 0.00 C ATOM 224 OH TYR A 17 -4.826 9.882 -2.048 1.00 0.00 O ATOM 0 H TYR A 17 2.031 9.704 2.497 1.00 0.00 H new ATOM 0 HA TYR A 17 0.782 11.387 0.403 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.900 8.957 -0.121 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.069 8.593 1.379 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.588 11.205 -1.241 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.062 7.793 0.844 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.750 11.444 -2.381 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.222 8.027 -0.300 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.474 10.293 -1.439 1.00 0.00 H new ATOM 234 N GLU A 18 -0.998 12.247 1.884 1.00 0.00 N ATOM 235 CA GLU A 18 -1.977 12.847 2.783 1.00 0.00 C ATOM 236 C GLU A 18 -3.398 12.488 2.358 1.00 0.00 C ATOM 237 O GLU A 18 -4.003 13.174 1.535 1.00 0.00 O ATOM 238 CB GLU A 18 -1.810 14.367 2.814 1.00 0.00 C ATOM 239 CG GLU A 18 -1.987 15.026 1.456 1.00 0.00 C ATOM 240 CD GLU A 18 -1.334 16.393 1.382 1.00 0.00 C ATOM 241 OE1 GLU A 18 -1.534 17.197 2.317 1.00 0.00 O ATOM 242 OE2 GLU A 18 -0.625 16.660 0.390 1.00 0.00 O ATOM 0 H GLU A 18 -0.898 12.726 0.989 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.805 12.450 3.783 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.534 14.790 3.511 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.819 14.608 3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.562 14.382 0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.051 15.123 1.239 1.00 0.00 H new ATOM 249 N GLY A 19 -3.925 11.408 2.926 1.00 0.00 N ATOM 250 CA GLY A 19 -5.270 10.976 2.594 1.00 0.00 C ATOM 251 C GLY A 19 -6.297 12.074 2.791 1.00 0.00 C ATOM 252 O GLY A 19 -6.413 12.635 3.880 1.00 0.00 O ATOM 0 H GLY A 19 -3.444 10.824 3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.295 10.641 1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.536 10.119 3.212 1.00 0.00 H new ATOM 256 N GLN A 20 -7.041 12.382 1.734 1.00 0.00 N ATOM 257 CA GLN A 20 -8.062 13.422 1.796 1.00 0.00 C ATOM 258 C GLN A 20 -9.023 13.173 2.954 1.00 0.00 C ATOM 259 O GLN A 20 -9.330 14.081 3.727 1.00 0.00 O ATOM 260 CB GLN A 20 -8.836 13.485 0.479 1.00 0.00 C ATOM 261 CG GLN A 20 -7.996 13.950 -0.699 1.00 0.00 C ATOM 262 CD GLN A 20 -7.428 15.341 -0.499 1.00 0.00 C ATOM 263 OE1 GLN A 20 -8.105 16.341 -0.742 1.00 0.00 O ATOM 264 NE2 GLN A 20 -6.180 15.413 -0.054 1.00 0.00 N ATOM 0 H GLN A 20 -6.956 11.927 0.825 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.563 14.377 1.961 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.241 12.498 0.258 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.685 14.159 0.598 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.178 13.247 -0.857 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.606 13.937 -1.602 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.656 14.559 0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.745 16.323 0.100 1.00 0.00 H new ATOM 273 N THR A 21 -9.497 11.936 3.068 1.00 0.00 N ATOM 274 CA THR A 21 -10.424 11.568 4.130 1.00 0.00 C ATOM 275 C THR A 21 -9.900 10.383 4.932 1.00 0.00 C ATOM 276 O THR A 21 -8.906 9.759 4.558 1.00 0.00 O ATOM 277 CB THR A 21 -11.814 11.216 3.565 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.706 10.127 2.642 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.435 12.418 2.869 1.00 0.00 C ATOM 0 H THR A 21 -9.254 11.172 2.437 1.00 0.00 H new ATOM 0 HA THR A 21 -10.514 12.435 4.785 1.00 0.00 H new ATOM 0 HB THR A 21 -12.457 10.925 4.396 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.594 9.908 2.289 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.415 12.146 2.478 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.543 13.236 3.582 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.792 12.735 2.048 1.00 0.00 H new ATOM 287 N ASP A 22 -10.573 10.077 6.035 1.00 0.00 N ATOM 288 CA ASP A 22 -10.175 8.964 6.890 1.00 0.00 C ATOM 289 C ASP A 22 -10.113 7.663 6.095 1.00 0.00 C ATOM 290 O ASP A 22 -9.196 6.861 6.270 1.00 0.00 O ATOM 291 CB ASP A 22 -11.151 8.816 8.059 1.00 0.00 C ATOM 292 CG ASP A 22 -10.894 9.827 9.159 1.00 0.00 C ATOM 293 OD1 ASP A 22 -9.896 9.666 9.892 1.00 0.00 O ATOM 294 OD2 ASP A 22 -11.692 10.780 9.287 1.00 0.00 O ATOM 0 H ASP A 22 -11.397 10.584 6.359 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.181 9.177 7.282 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.171 8.932 7.694 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.072 7.809 8.469 1.00 0.00 H new ATOM 299 N ASP A 23 -11.095 7.462 5.223 1.00 0.00 N ATOM 300 CA ASP A 23 -11.152 6.258 4.402 1.00 0.00 C ATOM 301 C ASP A 23 -9.787 5.950 3.794 1.00 0.00 C ATOM 302 O ASP A 23 -9.374 4.792 3.730 1.00 0.00 O ATOM 303 CB ASP A 23 -12.193 6.422 3.292 1.00 0.00 C ATOM 304 CG ASP A 23 -13.599 6.114 3.768 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.888 6.351 4.959 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.410 5.634 2.948 1.00 0.00 O ATOM 0 H ASP A 23 -11.862 8.116 5.067 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.441 5.424 5.042 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.157 7.443 2.912 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.941 5.763 2.461 1.00 0.00 H new ATOM 311 N GLU A 24 -9.094 6.992 3.349 1.00 0.00 N ATOM 312 CA GLU A 24 -7.776 6.831 2.745 1.00 0.00 C ATOM 313 C GLU A 24 -6.730 6.493 3.804 1.00 0.00 C ATOM 314 O GLU A 24 -7.055 6.306 4.977 1.00 0.00 O ATOM 315 CB GLU A 24 -7.372 8.106 2.001 1.00 0.00 C ATOM 316 CG GLU A 24 -8.153 8.335 0.718 1.00 0.00 C ATOM 317 CD GLU A 24 -7.682 9.560 -0.040 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.453 9.742 -0.169 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.541 10.338 -0.506 1.00 0.00 O ATOM 0 H GLU A 24 -9.422 7.957 3.395 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.828 6.006 2.035 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.514 8.962 2.661 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.309 8.058 1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.059 7.458 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.211 8.444 0.956 1.00 0.00 H new ATOM 326 N LEU A 25 -5.473 6.417 3.381 1.00 0.00 N ATOM 327 CA LEU A 25 -4.378 6.101 4.291 1.00 0.00 C ATOM 328 C LEU A 25 -3.286 7.165 4.219 1.00 0.00 C ATOM 329 O LEU A 25 -2.847 7.545 3.134 1.00 0.00 O ATOM 330 CB LEU A 25 -3.791 4.728 3.958 1.00 0.00 C ATOM 331 CG LEU A 25 -3.191 3.952 5.131 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.287 3.483 6.076 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.376 2.770 4.627 1.00 0.00 C ATOM 0 H LEU A 25 -5.187 6.570 2.414 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.776 6.082 5.306 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.575 4.119 3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.017 4.860 3.202 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.526 4.618 5.681 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.842 2.933 6.905 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.828 4.347 6.463 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.978 2.833 5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.956 2.229 5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.019 2.103 4.053 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.568 3.130 3.991 1.00 0.00 H new ATOM 345 N SER A 26 -2.852 7.639 5.383 1.00 0.00 N ATOM 346 CA SER A 26 -1.813 8.660 5.452 1.00 0.00 C ATOM 347 C SER A 26 -0.537 8.095 6.070 1.00 0.00 C ATOM 348 O SER A 26 -0.519 7.707 7.238 1.00 0.00 O ATOM 349 CB SER A 26 -2.300 9.860 6.266 1.00 0.00 C ATOM 350 OG SER A 26 -2.484 9.511 7.627 1.00 0.00 O ATOM 0 H SER A 26 -3.204 7.333 6.290 1.00 0.00 H new ATOM 0 HA SER A 26 -1.591 8.986 4.436 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.577 10.673 6.190 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.238 10.228 5.851 1.00 0.00 H new ATOM 0 HG SER A 26 -1.829 8.828 7.881 1.00 0.00 H new ATOM 356 N PHE A 27 0.528 8.053 5.277 1.00 0.00 N ATOM 357 CA PHE A 27 1.809 7.535 5.745 1.00 0.00 C ATOM 358 C PHE A 27 2.951 8.464 5.343 1.00 0.00 C ATOM 359 O PHE A 27 2.909 9.127 4.306 1.00 0.00 O ATOM 360 CB PHE A 27 2.053 6.134 5.181 1.00 0.00 C ATOM 361 CG PHE A 27 1.415 5.908 3.840 1.00 0.00 C ATOM 362 CD1 PHE A 27 1.933 6.503 2.702 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.296 5.099 3.719 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.347 6.297 1.467 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.294 4.889 2.487 1.00 0.00 C ATOM 366 CZ PHE A 27 0.232 5.488 1.359 1.00 0.00 C ATOM 0 H PHE A 27 0.530 8.371 4.308 1.00 0.00 H new ATOM 0 HA PHE A 27 1.775 7.480 6.833 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.127 5.967 5.096 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.670 5.396 5.886 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.805 7.135 2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.119 4.627 4.597 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.760 6.768 0.587 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.166 4.257 2.406 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.227 5.324 0.395 1.00 0.00 H new ATOM 376 N PRO A 28 3.995 8.514 6.182 1.00 0.00 N ATOM 377 CA PRO A 28 5.169 9.358 5.936 1.00 0.00 C ATOM 378 C PRO A 28 6.008 8.857 4.766 1.00 0.00 C ATOM 379 O PRO A 28 5.641 7.893 4.096 1.00 0.00 O ATOM 380 CB PRO A 28 5.959 9.257 7.243 1.00 0.00 C ATOM 381 CG PRO A 28 5.548 7.952 7.834 1.00 0.00 C ATOM 382 CD PRO A 28 4.112 7.751 7.436 1.00 0.00 C ATOM 0 HA PRO A 28 4.889 10.377 5.669 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.033 9.288 7.060 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.726 10.086 7.912 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.173 7.141 7.461 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.654 7.964 8.919 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.880 6.696 7.288 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.428 8.124 8.198 1.00 0.00 H new ATOM 390 N GLU A 29 7.136 9.518 4.527 1.00 0.00 N ATOM 391 CA GLU A 29 8.027 9.139 3.436 1.00 0.00 C ATOM 392 C GLU A 29 8.854 7.913 3.811 1.00 0.00 C ATOM 393 O GLU A 29 9.850 8.017 4.526 1.00 0.00 O ATOM 394 CB GLU A 29 8.953 10.302 3.076 1.00 0.00 C ATOM 395 CG GLU A 29 9.754 10.072 1.806 1.00 0.00 C ATOM 396 CD GLU A 29 10.453 11.327 1.321 1.00 0.00 C ATOM 397 OE1 GLU A 29 9.761 12.343 1.101 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.691 11.294 1.162 1.00 0.00 O ATOM 0 H GLU A 29 7.455 10.318 5.074 1.00 0.00 H new ATOM 0 HA GLU A 29 7.414 8.892 2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.357 11.207 2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.641 10.477 3.903 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.496 9.294 1.985 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.090 9.705 1.023 1.00 0.00 H new ATOM 405 N GLY A 30 8.433 6.750 3.323 1.00 0.00 N ATOM 406 CA GLY A 30 9.145 5.520 3.618 1.00 0.00 C ATOM 407 C GLY A 30 8.408 4.648 4.615 1.00 0.00 C ATOM 408 O GLY A 30 9.008 4.118 5.549 1.00 0.00 O ATOM 0 H GLY A 30 7.612 6.638 2.729 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.297 4.962 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.133 5.761 4.011 1.00 0.00 H new ATOM 412 N ALA A 31 7.102 4.499 4.417 1.00 0.00 N ATOM 413 CA ALA A 31 6.282 3.685 5.305 1.00 0.00 C ATOM 414 C ALA A 31 5.918 2.356 4.652 1.00 0.00 C ATOM 415 O ALA A 31 5.601 2.305 3.463 1.00 0.00 O ATOM 416 CB ALA A 31 5.024 4.442 5.704 1.00 0.00 C ATOM 0 H ALA A 31 6.589 4.932 3.649 1.00 0.00 H new ATOM 0 HA ALA A 31 6.864 3.472 6.202 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.421 3.822 6.367 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.301 5.362 6.219 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.447 4.686 4.812 1.00 0.00 H new ATOM 422 N ILE A 32 5.966 1.285 5.436 1.00 0.00 N ATOM 423 CA ILE A 32 5.640 -0.044 4.933 1.00 0.00 C ATOM 424 C ILE A 32 4.161 -0.360 5.131 1.00 0.00 C ATOM 425 O ILE A 32 3.644 -0.282 6.246 1.00 0.00 O ATOM 426 CB ILE A 32 6.483 -1.131 5.626 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.968 -0.764 5.577 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.245 -2.484 4.971 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.462 -0.427 4.187 1.00 0.00 C ATOM 0 H ILE A 32 6.227 1.311 6.422 1.00 0.00 H new ATOM 0 HA ILE A 32 5.869 -0.042 3.867 1.00 0.00 H new ATOM 0 HB ILE A 32 6.178 -1.196 6.670 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.145 0.088 6.233 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.553 -1.596 5.970 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.848 -3.242 5.472 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.190 -2.747 5.052 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.526 -2.434 3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.522 -0.177 4.228 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.317 -1.286 3.531 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.903 0.425 3.799 1.00 0.00 H new ATOM 441 N ILE A 33 3.487 -0.719 4.044 1.00 0.00 N ATOM 442 CA ILE A 33 2.069 -1.049 4.099 1.00 0.00 C ATOM 443 C ILE A 33 1.831 -2.512 3.740 1.00 0.00 C ATOM 444 O ILE A 33 2.439 -3.040 2.809 1.00 0.00 O ATOM 445 CB ILE A 33 1.245 -0.159 3.150 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.472 1.319 3.477 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.232 -0.507 3.246 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.244 2.240 2.299 1.00 0.00 C ATOM 0 H ILE A 33 3.901 -0.789 3.114 1.00 0.00 H new ATOM 0 HA ILE A 33 1.744 -0.871 5.124 1.00 0.00 H new ATOM 0 HB ILE A 33 1.575 -0.341 2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.806 1.610 4.289 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.492 1.450 3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.801 0.131 2.569 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.379 -1.551 2.970 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.577 -0.350 4.268 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.423 3.271 2.603 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.928 1.976 1.493 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.216 2.138 1.951 1.00 0.00 H new ATOM 460 N ARG A 34 0.941 -3.161 4.484 1.00 0.00 N ATOM 461 CA ARG A 34 0.622 -4.564 4.243 1.00 0.00 C ATOM 462 C ARG A 34 -0.554 -4.696 3.279 1.00 0.00 C ATOM 463 O ARG A 34 -1.697 -4.413 3.638 1.00 0.00 O ATOM 464 CB ARG A 34 0.297 -5.268 5.561 1.00 0.00 C ATOM 465 CG ARG A 34 -0.111 -6.722 5.390 1.00 0.00 C ATOM 466 CD ARG A 34 -0.432 -7.372 6.727 1.00 0.00 C ATOM 467 NE ARG A 34 -1.414 -8.444 6.593 1.00 0.00 N ATOM 468 CZ ARG A 34 -1.995 -9.043 7.627 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.693 -8.676 8.865 1.00 0.00 N ATOM 470 NH2 ARG A 34 -2.879 -10.010 7.424 1.00 0.00 N ATOM 0 H ARG A 34 0.428 -2.738 5.258 1.00 0.00 H new ATOM 0 HA ARG A 34 1.494 -5.037 3.792 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.168 -5.218 6.214 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.508 -4.730 6.062 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.981 -6.782 4.737 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.693 -7.272 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.483 -7.771 7.165 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.812 -6.617 7.415 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.668 -8.750 5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.013 -7.932 9.025 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.140 -9.137 9.657 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.114 -10.295 6.473 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.324 -10.469 8.219 1.00 0.00 H new ATOM 484 N ILE A 35 -0.264 -5.127 2.057 1.00 0.00 N ATOM 485 CA ILE A 35 -1.297 -5.297 1.042 1.00 0.00 C ATOM 486 C ILE A 35 -2.337 -6.321 1.484 1.00 0.00 C ATOM 487 O ILE A 35 -2.005 -7.466 1.795 1.00 0.00 O ATOM 488 CB ILE A 35 -0.696 -5.741 -0.304 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.365 -4.740 -0.769 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.791 -5.884 -1.351 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.112 -3.305 -0.755 1.00 0.00 C ATOM 0 H ILE A 35 0.677 -5.365 1.745 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.777 -4.327 0.914 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.219 -6.712 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.243 -4.829 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.680 -5.000 -1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.351 -6.198 -2.297 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.514 -6.630 -1.022 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.293 -4.926 -1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.691 -2.651 -1.096 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.971 -3.201 -1.418 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.400 -3.027 0.259 1.00 0.00 H new ATOM 503 N LEU A 36 -3.598 -5.903 1.507 1.00 0.00 N ATOM 504 CA LEU A 36 -4.689 -6.784 1.909 1.00 0.00 C ATOM 505 C LEU A 36 -5.544 -7.175 0.707 1.00 0.00 C ATOM 506 O LEU A 36 -5.833 -8.351 0.495 1.00 0.00 O ATOM 507 CB LEU A 36 -5.558 -6.103 2.967 1.00 0.00 C ATOM 508 CG LEU A 36 -4.895 -5.857 4.323 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.775 -4.974 5.195 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.603 -7.177 5.021 1.00 0.00 C ATOM 0 H LEU A 36 -3.890 -4.960 1.252 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.254 -7.689 2.333 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.894 -5.145 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.448 -6.713 3.125 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.950 -5.341 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.287 -4.810 6.156 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.933 -4.016 4.700 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.736 -5.463 5.355 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.131 -6.983 5.984 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.535 -7.720 5.176 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.933 -7.775 4.403 1.00 0.00 H new ATOM 522 N ASN A 37 -5.943 -6.179 -0.077 1.00 0.00 N ATOM 523 CA ASN A 37 -6.764 -6.418 -1.259 1.00 0.00 C ATOM 524 C ASN A 37 -6.228 -5.644 -2.459 1.00 0.00 C ATOM 525 O ASN A 37 -6.203 -4.413 -2.457 1.00 0.00 O ATOM 526 CB ASN A 37 -8.216 -6.019 -0.987 1.00 0.00 C ATOM 527 CG ASN A 37 -9.002 -7.124 -0.308 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.772 -8.308 -0.557 1.00 0.00 O ATOM 529 ND2 ASN A 37 -9.936 -6.741 0.555 1.00 0.00 N ATOM 0 H ASN A 37 -5.711 -5.199 0.084 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.724 -7.483 -1.489 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.234 -5.127 -0.361 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.700 -5.758 -1.928 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.497 -7.439 1.042 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.092 -5.748 0.730 1.00 0.00 H new ATOM 647 N PHE A 46 -7.013 0.958 -6.564 1.00 0.00 N ATOM 648 CA PHE A 46 -6.533 1.341 -5.241 1.00 0.00 C ATOM 649 C PHE A 46 -6.290 0.110 -4.374 1.00 0.00 C ATOM 650 O PHE A 46 -7.076 -0.838 -4.388 1.00 0.00 O ATOM 651 CB PHE A 46 -7.541 2.268 -4.559 1.00 0.00 C ATOM 652 CG PHE A 46 -7.590 3.645 -5.157 1.00 0.00 C ATOM 653 CD1 PHE A 46 -7.804 3.817 -6.515 1.00 0.00 C ATOM 654 CD2 PHE A 46 -7.422 4.767 -4.362 1.00 0.00 C ATOM 655 CE1 PHE A 46 -7.849 5.083 -7.068 1.00 0.00 C ATOM 656 CE2 PHE A 46 -7.466 6.035 -4.909 1.00 0.00 C ATOM 657 CZ PHE A 46 -7.680 6.193 -6.264 1.00 0.00 C ATOM 0 HA PHE A 46 -5.588 1.870 -5.363 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.533 1.819 -4.618 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.290 2.349 -3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.937 2.952 -7.148 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.255 4.649 -3.302 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -8.016 5.204 -8.128 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.333 6.901 -4.278 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.715 7.183 -6.694 1.00 0.00 H new ATOM 667 N TRP A 47 -5.196 0.131 -3.621 1.00 0.00 N ATOM 668 CA TRP A 47 -4.848 -0.984 -2.747 1.00 0.00 C ATOM 669 C TRP A 47 -5.159 -0.653 -1.292 1.00 0.00 C ATOM 670 O TRP A 47 -5.032 0.495 -0.867 1.00 0.00 O ATOM 671 CB TRP A 47 -3.366 -1.334 -2.898 1.00 0.00 C ATOM 672 CG TRP A 47 -3.059 -2.088 -4.156 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.960 -2.641 -5.021 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.761 -2.374 -4.689 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.300 -3.253 -6.059 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.951 -3.103 -5.879 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.458 -2.084 -4.277 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.885 -3.545 -6.658 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.599 -2.523 -5.051 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.381 -3.247 -6.232 1.00 0.00 C ATOM 0 H TRP A 47 -4.535 0.907 -3.598 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.449 -1.845 -3.041 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.780 -0.415 -2.881 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.051 -1.929 -2.040 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.033 -2.603 -4.906 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.743 -3.740 -6.838 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.280 -1.526 -3.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.051 -4.104 -7.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.610 -2.305 -4.741 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.228 -3.576 -6.816 1.00 0.00 H new ATOM 691 N GLU A 48 -5.567 -1.665 -0.533 1.00 0.00 N ATOM 692 CA GLU A 48 -5.897 -1.479 0.875 1.00 0.00 C ATOM 693 C GLU A 48 -4.901 -2.214 1.769 1.00 0.00 C ATOM 694 O GLU A 48 -4.552 -3.365 1.511 1.00 0.00 O ATOM 695 CB GLU A 48 -7.316 -1.975 1.159 1.00 0.00 C ATOM 696 CG GLU A 48 -7.874 -1.495 2.489 1.00 0.00 C ATOM 697 CD GLU A 48 -9.330 -1.871 2.680 1.00 0.00 C ATOM 698 OE1 GLU A 48 -9.646 -3.077 2.603 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.154 -0.960 2.908 1.00 0.00 O ATOM 0 H GLU A 48 -5.677 -2.622 -0.869 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.841 -0.413 1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.975 -1.643 0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.321 -3.065 1.145 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.283 -1.919 3.301 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.771 -0.412 2.552 1.00 0.00 H new ATOM 706 N GLY A 49 -4.448 -1.538 2.820 1.00 0.00 N ATOM 707 CA GLY A 49 -3.497 -2.142 3.736 1.00 0.00 C ATOM 708 C GLY A 49 -3.591 -1.563 5.134 1.00 0.00 C ATOM 709 O GLY A 49 -4.114 -0.465 5.323 1.00 0.00 O ATOM 0 H GLY A 49 -4.722 -0.584 3.054 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.671 -3.217 3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.487 -1.998 3.353 1.00 0.00 H new ATOM 713 N GLU A 50 -3.085 -2.304 6.114 1.00 0.00 N ATOM 714 CA GLU A 50 -3.117 -1.858 7.502 1.00 0.00 C ATOM 715 C GLU A 50 -1.783 -1.238 7.906 1.00 0.00 C ATOM 716 O GLU A 50 -0.735 -1.879 7.814 1.00 0.00 O ATOM 717 CB GLU A 50 -3.450 -3.029 8.430 1.00 0.00 C ATOM 718 CG GLU A 50 -3.639 -2.621 9.881 1.00 0.00 C ATOM 719 CD GLU A 50 -3.334 -3.748 10.849 1.00 0.00 C ATOM 720 OE1 GLU A 50 -3.566 -4.920 10.486 1.00 0.00 O ATOM 721 OE2 GLU A 50 -2.864 -3.457 11.968 1.00 0.00 O ATOM 0 H GLU A 50 -2.648 -3.215 5.973 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.893 -1.098 7.594 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.360 -3.514 8.076 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.651 -3.768 8.370 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.993 -1.772 10.103 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.666 -2.287 10.030 1.00 0.00 H new ATOM 793 N ILE A 55 -6.616 1.036 8.752 1.00 0.00 N ATOM 794 CA ILE A 55 -7.018 0.433 7.488 1.00 0.00 C ATOM 795 C ILE A 55 -7.504 1.492 6.504 1.00 0.00 C ATOM 796 O ILE A 55 -8.531 2.133 6.723 1.00 0.00 O ATOM 797 CB ILE A 55 -8.131 -0.612 7.691 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.669 -1.699 8.663 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.535 -1.223 6.357 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.772 -2.647 9.080 1.00 0.00 C ATOM 0 HA ILE A 55 -6.137 -0.062 7.080 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.002 -0.115 8.119 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.865 -2.271 8.200 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.252 -1.226 9.552 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.322 -1.959 6.518 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.901 -0.439 5.694 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.671 -1.709 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.371 -3.391 9.769 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.567 -2.087 9.573 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.174 -3.148 8.199 1.00 0.00 H new ATOM 812 N GLY A 56 -6.759 1.669 5.417 1.00 0.00 N ATOM 813 CA GLY A 56 -7.130 2.650 4.414 1.00 0.00 C ATOM 814 C GLY A 56 -6.719 2.234 3.016 1.00 0.00 C ATOM 815 O GLY A 56 -6.020 1.236 2.837 1.00 0.00 O ATOM 0 H GLY A 56 -5.905 1.150 5.213 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.209 2.803 4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.666 3.606 4.656 1.00 0.00 H new ATOM 819 N VAL A 57 -7.154 3.000 2.020 1.00 0.00 N ATOM 820 CA VAL A 57 -6.827 2.706 0.630 1.00 0.00 C ATOM 821 C VAL A 57 -5.845 3.728 0.068 1.00 0.00 C ATOM 822 O VAL A 57 -5.831 4.886 0.487 1.00 0.00 O ATOM 823 CB VAL A 57 -8.090 2.685 -0.251 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.051 1.603 0.218 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.766 4.048 -0.245 1.00 0.00 C ATOM 0 H VAL A 57 -7.734 3.829 2.150 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.366 1.718 0.615 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.794 2.456 -1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.937 1.604 -0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.562 0.631 0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.343 1.798 1.250 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.657 4.015 -0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.050 4.309 0.775 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.076 4.798 -0.633 1.00 0.00 H new ATOM 835 N PHE A 58 -5.026 3.292 -0.883 1.00 0.00 N ATOM 836 CA PHE A 58 -4.039 4.169 -1.503 1.00 0.00 C ATOM 837 C PHE A 58 -4.014 3.975 -3.016 1.00 0.00 C ATOM 838 O PHE A 58 -4.444 2.949 -3.543 1.00 0.00 O ATOM 839 CB PHE A 58 -2.650 3.902 -0.920 1.00 0.00 C ATOM 840 CG PHE A 58 -2.402 2.456 -0.599 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.128 1.818 0.394 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.444 1.733 -1.291 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.902 0.488 0.692 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.213 0.402 -0.999 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.944 -0.221 -0.006 1.00 0.00 C ATOM 0 H PHE A 58 -5.026 2.337 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.322 5.200 -1.291 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.896 4.243 -1.629 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.526 4.494 -0.013 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.880 2.367 0.942 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.870 2.216 -2.069 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.474 0.003 1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.463 -0.150 -1.546 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.767 -1.261 0.224 1.00 0.00 H new ATOM 855 N PRO A 59 -3.498 4.984 -3.733 1.00 0.00 N ATOM 856 CA PRO A 59 -3.404 4.949 -5.195 1.00 0.00 C ATOM 857 C PRO A 59 -2.369 3.943 -5.685 1.00 0.00 C ATOM 858 O PRO A 59 -2.146 3.802 -6.888 1.00 0.00 O ATOM 859 CB PRO A 59 -2.977 6.374 -5.557 1.00 0.00 C ATOM 860 CG PRO A 59 -2.279 6.880 -4.343 1.00 0.00 C ATOM 861 CD PRO A 59 -2.967 6.237 -3.171 1.00 0.00 C ATOM 0 HA PRO A 59 -4.342 4.640 -5.656 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.317 6.381 -6.425 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.838 6.994 -5.806 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.221 6.620 -4.365 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.339 7.967 -4.283 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.273 6.048 -2.352 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.762 6.869 -2.776 1.00 0.00 H new ATOM 869 N SER A 60 -1.738 3.244 -4.747 1.00 0.00 N ATOM 870 CA SER A 60 -0.724 2.252 -5.083 1.00 0.00 C ATOM 871 C SER A 60 0.255 2.805 -6.115 1.00 0.00 C ATOM 872 O SER A 60 0.862 2.052 -6.878 1.00 0.00 O ATOM 873 CB SER A 60 -1.383 0.979 -5.619 1.00 0.00 C ATOM 874 OG SER A 60 -2.657 0.779 -5.032 1.00 0.00 O ATOM 0 H SER A 60 -1.912 3.347 -3.747 1.00 0.00 H new ATOM 0 HA SER A 60 -0.171 2.011 -4.175 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.485 1.047 -6.702 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.745 0.120 -5.412 1.00 0.00 H new ATOM 0 HG SER A 60 -2.905 -0.166 -5.103 1.00 0.00 H new ATOM 880 N VAL A 61 0.402 4.125 -6.133 1.00 0.00 N ATOM 881 CA VAL A 61 1.308 4.781 -7.070 1.00 0.00 C ATOM 882 C VAL A 61 2.446 5.481 -6.336 1.00 0.00 C ATOM 883 O VAL A 61 3.540 5.646 -6.877 1.00 0.00 O ATOM 884 CB VAL A 61 0.564 5.810 -7.942 1.00 0.00 C ATOM 885 CG1 VAL A 61 -0.622 5.161 -8.640 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.115 6.995 -7.101 1.00 0.00 C ATOM 0 H VAL A 61 -0.094 4.762 -5.510 1.00 0.00 H new ATOM 0 HA VAL A 61 1.719 4.001 -7.711 1.00 0.00 H new ATOM 0 HB VAL A 61 1.249 6.175 -8.707 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.135 5.903 -9.251 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.270 4.348 -9.275 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.312 4.766 -7.894 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.409 7.712 -7.733 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.554 6.649 -6.313 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.986 7.474 -6.653 1.00 0.00 H new ATOM 896 N LEU A 62 2.182 5.890 -5.100 1.00 0.00 N ATOM 897 CA LEU A 62 3.184 6.573 -4.290 1.00 0.00 C ATOM 898 C LEU A 62 4.008 5.572 -3.486 1.00 0.00 C ATOM 899 O LEU A 62 4.909 5.952 -2.738 1.00 0.00 O ATOM 900 CB LEU A 62 2.512 7.572 -3.346 1.00 0.00 C ATOM 901 CG LEU A 62 1.641 8.640 -4.009 1.00 0.00 C ATOM 902 CD1 LEU A 62 0.879 9.434 -2.960 1.00 0.00 C ATOM 903 CD2 LEU A 62 2.492 9.565 -4.867 1.00 0.00 C ATOM 0 H LEU A 62 1.282 5.760 -4.637 1.00 0.00 H new ATOM 0 HA LEU A 62 3.853 7.111 -4.962 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.896 7.016 -2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.288 8.073 -2.767 1.00 0.00 H new ATOM 0 HG LEU A 62 0.917 8.142 -4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.265 10.189 -3.450 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.240 8.762 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.586 9.921 -2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.856 10.319 -5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.239 10.055 -4.243 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.992 8.985 -5.643 1.00 0.00 H new ATOM 915 N VAL A 63 3.694 4.290 -3.647 1.00 0.00 N ATOM 916 CA VAL A 63 4.407 3.234 -2.939 1.00 0.00 C ATOM 917 C VAL A 63 5.242 2.395 -3.900 1.00 0.00 C ATOM 918 O VAL A 63 5.020 2.415 -5.110 1.00 0.00 O ATOM 919 CB VAL A 63 3.435 2.311 -2.180 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.564 3.118 -1.230 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.580 1.520 -3.158 1.00 0.00 C ATOM 0 H VAL A 63 2.951 3.958 -4.262 1.00 0.00 H new ATOM 0 HA VAL A 63 5.066 3.723 -2.222 1.00 0.00 H new ATOM 0 HB VAL A 63 4.018 1.605 -1.589 1.00 0.00 H new ATOM 0 HG11 VAL A 63 1.884 2.449 -0.703 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.196 3.636 -0.508 1.00 0.00 H new ATOM 0 HG13 VAL A 63 1.987 3.849 -1.797 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.899 0.873 -2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.004 2.208 -3.777 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.223 0.911 -3.794 1.00 0.00 H new ATOM 931 N GLU A 64 6.203 1.658 -3.352 1.00 0.00 N ATOM 932 CA GLU A 64 7.071 0.811 -4.162 1.00 0.00 C ATOM 933 C GLU A 64 6.971 -0.647 -3.724 1.00 0.00 C ATOM 934 O GLU A 64 7.083 -0.959 -2.539 1.00 0.00 O ATOM 935 CB GLU A 64 8.522 1.287 -4.061 1.00 0.00 C ATOM 936 CG GLU A 64 9.541 0.174 -4.237 1.00 0.00 C ATOM 937 CD GLU A 64 9.857 -0.539 -2.936 1.00 0.00 C ATOM 938 OE1 GLU A 64 10.048 0.150 -1.913 1.00 0.00 O ATOM 939 OE2 GLU A 64 9.912 -1.787 -2.943 1.00 0.00 O ATOM 0 H GLU A 64 6.400 1.630 -2.352 1.00 0.00 H new ATOM 0 HA GLU A 64 6.743 0.884 -5.199 1.00 0.00 H new ATOM 0 HB2 GLU A 64 8.698 2.052 -4.817 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.674 1.758 -3.090 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.163 -0.548 -4.960 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.459 0.590 -4.652 1.00 0.00 H new ATOM 946 N GLU A 65 6.760 -1.535 -4.690 1.00 0.00 N ATOM 947 CA GLU A 65 6.643 -2.961 -4.405 1.00 0.00 C ATOM 948 C GLU A 65 8.005 -3.560 -4.065 1.00 0.00 C ATOM 949 O GLU A 65 8.950 -3.469 -4.849 1.00 0.00 O ATOM 950 CB GLU A 65 6.035 -3.695 -5.601 1.00 0.00 C ATOM 951 CG GLU A 65 5.240 -4.931 -5.216 1.00 0.00 C ATOM 952 CD GLU A 65 4.106 -4.621 -4.259 1.00 0.00 C ATOM 953 OE1 GLU A 65 3.312 -3.704 -4.558 1.00 0.00 O ATOM 954 OE2 GLU A 65 4.011 -5.295 -3.212 1.00 0.00 O ATOM 0 H GLU A 65 6.667 -1.293 -5.676 1.00 0.00 H new ATOM 0 HA GLU A 65 5.986 -3.081 -3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.385 -3.010 -6.145 1.00 0.00 H new ATOM 0 HB3 GLU A 65 6.834 -3.985 -6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 65 4.835 -5.392 -6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.908 -5.660 -4.757 1.00 0.00 H new ATOM 961 N LEU A 66 8.097 -4.174 -2.890 1.00 0.00 N ATOM 962 CA LEU A 66 9.342 -4.789 -2.444 1.00 0.00 C ATOM 963 C LEU A 66 9.482 -6.202 -3.002 1.00 0.00 C ATOM 964 O LEU A 66 8.511 -6.956 -3.059 1.00 0.00 O ATOM 965 CB LEU A 66 9.399 -4.824 -0.916 1.00 0.00 C ATOM 966 CG LEU A 66 9.276 -3.473 -0.209 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.672 -3.649 1.176 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.634 -2.793 -0.118 1.00 0.00 C ATOM 0 H LEU A 66 7.324 -4.259 -2.229 1.00 0.00 H new ATOM 0 HA LEU A 66 10.170 -4.187 -2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.600 -5.473 -0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.342 -5.283 -0.618 1.00 0.00 H new ATOM 0 HG LEU A 66 8.612 -2.837 -0.795 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.592 -2.678 1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.681 -4.093 1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.310 -4.303 1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.527 -1.833 0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.321 -3.425 0.445 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.028 -2.632 -1.121 1.00 0.00 H new