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+ -163:sc=-0.00536 (180deg=-0.732) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 178:sc= 0.246 USER MOD Single : A 20 GLN : amide:sc= -0.386 X(o=-0.39,f=-0.34) USER MOD Single : A 21 THR OG1 : rot 129:sc= 0.154 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0613 USER MOD Single : A 37 ASN : amide:sc= -0.0666 K(o=-0.067,f=-1.6!) USER MOD Single : A 60 SER OG : rot -168:sc= 0.861 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.445 -9.457 0.006 1.00 0.00 N ATOM 83 CA CYS A 9 3.417 -8.510 -0.528 1.00 0.00 C ATOM 84 C CYS A 9 3.370 -7.192 0.238 1.00 0.00 C ATOM 85 O CYS A 9 2.303 -6.745 0.660 1.00 0.00 O ATOM 86 CB CYS A 9 3.153 -8.260 -2.014 1.00 0.00 C ATOM 87 SG CYS A 9 3.868 -9.508 -3.110 1.00 0.00 S ATOM 0 HA CYS A 9 4.411 -8.942 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.076 -8.221 -2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.553 -7.283 -2.284 1.00 0.00 H new ATOM 0 HG CYS A 9 3.590 -9.212 -4.345 1.00 0.00 H new ATOM 93 N PHE A 10 4.533 -6.575 0.416 1.00 0.00 N ATOM 94 CA PHE A 10 4.625 -5.309 1.134 1.00 0.00 C ATOM 95 C PHE A 10 5.178 -4.210 0.231 1.00 0.00 C ATOM 96 O PHE A 10 5.947 -4.478 -0.693 1.00 0.00 O ATOM 97 CB PHE A 10 5.513 -5.463 2.370 1.00 0.00 C ATOM 98 CG PHE A 10 4.796 -6.045 3.554 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.500 -7.398 3.605 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.418 -5.240 4.617 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.839 -7.936 4.694 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.758 -5.773 5.708 1.00 0.00 C ATOM 103 CZ PHE A 10 3.469 -7.123 5.747 1.00 0.00 C ATOM 0 H PHE A 10 5.425 -6.931 0.073 1.00 0.00 H new ATOM 0 HA PHE A 10 3.621 -5.025 1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.362 -6.099 2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.915 -4.487 2.642 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.789 -8.039 2.785 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.642 -4.184 4.592 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.612 -8.992 4.721 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.468 -5.134 6.529 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.955 -7.542 6.599 1.00 0.00 H new ATOM 113 N VAL A 11 4.780 -2.972 0.504 1.00 0.00 N ATOM 114 CA VAL A 11 5.235 -1.831 -0.283 1.00 0.00 C ATOM 115 C VAL A 11 5.683 -0.686 0.618 1.00 0.00 C ATOM 116 O VAL A 11 5.104 -0.452 1.679 1.00 0.00 O ATOM 117 CB VAL A 11 4.130 -1.324 -1.228 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.747 -2.403 -2.229 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.916 -0.869 -0.431 1.00 0.00 C ATOM 0 H VAL A 11 4.143 -2.733 1.264 1.00 0.00 H new ATOM 0 HA VAL A 11 6.081 -2.174 -0.878 1.00 0.00 H new ATOM 0 HB VAL A 11 4.514 -0.468 -1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.965 -2.027 -2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.620 -2.676 -2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.381 -3.280 -1.696 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.145 -0.514 -1.114 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.528 -1.705 0.151 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.204 -0.062 0.242 1.00 0.00 H new ATOM 129 N LYS A 12 6.719 0.027 0.189 1.00 0.00 N ATOM 130 CA LYS A 12 7.246 1.150 0.955 1.00 0.00 C ATOM 131 C LYS A 12 6.832 2.478 0.328 1.00 0.00 C ATOM 132 O LYS A 12 7.080 2.721 -0.853 1.00 0.00 O ATOM 133 CB LYS A 12 8.771 1.067 1.038 1.00 0.00 C ATOM 134 CG LYS A 12 9.410 2.266 1.717 1.00 0.00 C ATOM 135 CD LYS A 12 10.917 2.109 1.825 1.00 0.00 C ATOM 136 CE LYS A 12 11.621 3.458 1.816 1.00 0.00 C ATOM 137 NZ LYS A 12 11.749 4.025 3.186 1.00 0.00 N ATOM 0 H LYS A 12 7.211 -0.153 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 12 6.830 1.098 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.048 0.163 1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.177 0.972 0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.177 3.170 1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.984 2.391 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.163 1.575 2.743 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.281 1.502 0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.611 3.348 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.066 4.153 1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.961 5.041 3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.857 3.889 3.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.519 3.542 3.691 1.00 0.00 H new ATOM 151 N ALA A 13 6.202 3.333 1.126 1.00 0.00 N ATOM 152 CA ALA A 13 5.758 4.637 0.650 1.00 0.00 C ATOM 153 C ALA A 13 6.945 5.534 0.317 1.00 0.00 C ATOM 154 O ALA A 13 7.501 6.197 1.195 1.00 0.00 O ATOM 155 CB ALA A 13 4.866 5.302 1.688 1.00 0.00 C ATOM 0 H ALA A 13 5.987 3.146 2.106 1.00 0.00 H new ATOM 0 HA ALA A 13 5.183 4.486 -0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.542 6.275 1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.994 4.675 1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.423 5.433 2.616 1.00 0.00 H new ATOM 161 N LEU A 14 7.331 5.550 -0.954 1.00 0.00 N ATOM 162 CA LEU A 14 8.454 6.366 -1.402 1.00 0.00 C ATOM 163 C LEU A 14 8.328 7.796 -0.889 1.00 0.00 C ATOM 164 O LEU A 14 9.301 8.387 -0.419 1.00 0.00 O ATOM 165 CB LEU A 14 8.532 6.365 -2.930 1.00 0.00 C ATOM 166 CG LEU A 14 8.683 4.996 -3.594 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.394 5.091 -5.084 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.077 4.437 -3.354 1.00 0.00 C ATOM 0 H LEU A 14 6.883 5.007 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 14 9.369 5.934 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.631 6.838 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.375 6.987 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 14 7.959 4.315 -3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.506 4.107 -5.540 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.375 5.447 -5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.093 5.787 -5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.166 3.462 -3.834 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.819 5.117 -3.773 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.247 4.331 -2.283 1.00 0.00 H new ATOM 180 N TYR A 15 7.122 8.347 -0.979 1.00 0.00 N ATOM 181 CA TYR A 15 6.868 9.709 -0.523 1.00 0.00 C ATOM 182 C TYR A 15 5.784 9.731 0.551 1.00 0.00 C ATOM 183 O TYR A 15 5.118 8.725 0.796 1.00 0.00 O ATOM 184 CB TYR A 15 6.454 10.594 -1.700 1.00 0.00 C ATOM 185 CG TYR A 15 7.313 10.407 -2.930 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.101 9.340 -3.794 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.338 11.297 -3.227 1.00 0.00 C ATOM 188 CE1 TYR A 15 7.884 9.166 -4.919 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.125 11.131 -4.350 1.00 0.00 C ATOM 190 CZ TYR A 15 8.895 10.064 -5.193 1.00 0.00 C ATOM 191 OH TYR A 15 9.677 9.894 -6.311 1.00 0.00 O ATOM 0 H TYR A 15 6.305 7.872 -1.363 1.00 0.00 H new ATOM 0 HA TYR A 15 7.790 10.098 -0.091 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.416 10.381 -1.956 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.498 11.638 -1.392 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.311 8.635 -3.583 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.522 12.133 -2.568 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.706 8.331 -5.581 1.00 0.00 H new ATOM 0 HE2 TYR A 15 9.916 11.833 -4.567 1.00 0.00 H new ATOM 0 HH TYR A 15 10.341 10.613 -6.358 1.00 0.00 H new ATOM 201 N ASP A 16 5.614 10.885 1.186 1.00 0.00 N ATOM 202 CA ASP A 16 4.611 11.041 2.233 1.00 0.00 C ATOM 203 C ASP A 16 3.248 11.373 1.634 1.00 0.00 C ATOM 204 O ASP A 16 3.079 12.406 0.985 1.00 0.00 O ATOM 205 CB ASP A 16 5.032 12.136 3.214 1.00 0.00 C ATOM 206 CG ASP A 16 5.075 13.507 2.567 1.00 0.00 C ATOM 207 OD1 ASP A 16 5.292 13.577 1.339 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.891 14.509 3.289 1.00 0.00 O ATOM 0 H ASP A 16 6.158 11.726 0.994 1.00 0.00 H new ATOM 0 HA ASP A 16 4.531 10.096 2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.337 12.155 4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.015 11.898 3.620 1.00 0.00 H new ATOM 213 N TYR A 17 2.279 10.492 1.855 1.00 0.00 N ATOM 214 CA TYR A 17 0.932 10.690 1.334 1.00 0.00 C ATOM 215 C TYR A 17 -0.005 11.197 2.426 1.00 0.00 C ATOM 216 O TYR A 17 -0.090 10.612 3.506 1.00 0.00 O ATOM 217 CB TYR A 17 0.392 9.384 0.749 1.00 0.00 C ATOM 218 CG TYR A 17 -0.915 9.549 0.007 1.00 0.00 C ATOM 219 CD1 TYR A 17 -1.047 10.487 -1.009 1.00 0.00 C ATOM 220 CD2 TYR A 17 -2.018 8.764 0.321 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.240 10.641 -1.689 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.214 8.910 -0.355 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.320 9.850 -1.359 1.00 0.00 C ATOM 224 OH TYR A 17 -4.510 9.999 -2.035 1.00 0.00 O ATOM 0 H TYR A 17 2.401 9.633 2.392 1.00 0.00 H new ATOM 0 HA TYR A 17 0.981 11.441 0.545 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.135 8.965 0.071 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.254 8.664 1.555 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.203 11.107 -1.272 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.939 8.027 1.107 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.326 11.377 -2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.061 8.291 -0.099 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.159 9.344 -1.703 1.00 0.00 H new ATOM 234 N GLU A 18 -0.708 12.287 2.136 1.00 0.00 N ATOM 235 CA GLU A 18 -1.639 12.873 3.092 1.00 0.00 C ATOM 236 C GLU A 18 -3.083 12.585 2.693 1.00 0.00 C ATOM 237 O GLU A 18 -3.718 13.380 2.002 1.00 0.00 O ATOM 238 CB GLU A 18 -1.418 14.384 3.193 1.00 0.00 C ATOM 239 CG GLU A 18 -2.464 15.097 4.034 1.00 0.00 C ATOM 240 CD GLU A 18 -2.121 15.102 5.511 1.00 0.00 C ATOM 241 OE1 GLU A 18 -1.252 15.901 5.917 1.00 0.00 O ATOM 242 OE2 GLU A 18 -2.723 14.305 6.261 1.00 0.00 O ATOM 0 H GLU A 18 -0.650 12.782 1.246 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.452 12.420 4.066 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.432 14.571 3.619 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.418 14.811 2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.566 16.125 3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.431 14.614 3.891 1.00 0.00 H new ATOM 249 N GLY A 19 -3.595 11.439 3.133 1.00 0.00 N ATOM 250 CA GLY A 19 -4.960 11.065 2.811 1.00 0.00 C ATOM 251 C GLY A 19 -5.937 12.207 3.010 1.00 0.00 C ATOM 252 O GLY A 19 -6.042 12.758 4.105 1.00 0.00 O ATOM 0 H GLY A 19 -3.089 10.764 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.006 10.728 1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.259 10.222 3.434 1.00 0.00 H new ATOM 256 N GLN A 20 -6.652 12.564 1.948 1.00 0.00 N ATOM 257 CA GLN A 20 -7.623 13.650 2.011 1.00 0.00 C ATOM 258 C GLN A 20 -8.663 13.387 3.095 1.00 0.00 C ATOM 259 O GLN A 20 -8.949 14.255 3.920 1.00 0.00 O ATOM 260 CB GLN A 20 -8.313 13.825 0.657 1.00 0.00 C ATOM 261 CG GLN A 20 -7.391 14.349 -0.432 1.00 0.00 C ATOM 262 CD GLN A 20 -6.498 15.475 0.051 1.00 0.00 C ATOM 263 OE1 GLN A 20 -6.860 16.649 -0.031 1.00 0.00 O ATOM 264 NE2 GLN A 20 -5.323 15.123 0.559 1.00 0.00 N ATOM 0 H GLN A 20 -6.577 12.117 1.034 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.089 14.567 2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.726 12.866 0.342 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.152 14.511 0.772 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.771 13.532 -0.802 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.990 14.700 -1.272 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.063 14.138 0.608 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.680 15.838 0.900 1.00 0.00 H new ATOM 273 N THR A 21 -9.228 12.184 3.086 1.00 0.00 N ATOM 274 CA THR A 21 -10.238 11.807 4.067 1.00 0.00 C ATOM 275 C THR A 21 -9.826 10.552 4.827 1.00 0.00 C ATOM 276 O THR A 21 -8.811 9.930 4.512 1.00 0.00 O ATOM 277 CB THR A 21 -11.606 11.564 3.401 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.489 10.545 2.402 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.135 12.843 2.769 1.00 0.00 C ATOM 0 H THR A 21 -9.003 11.454 2.410 1.00 0.00 H new ATOM 0 HA THR A 21 -10.325 12.639 4.766 1.00 0.00 H new ATOM 0 HB THR A 21 -12.308 11.240 4.170 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.181 9.866 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.102 12.647 2.305 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.250 13.608 3.537 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.433 13.192 2.011 1.00 0.00 H new ATOM 287 N ASP A 22 -10.618 10.185 5.828 1.00 0.00 N ATOM 288 CA ASP A 22 -10.336 9.001 6.632 1.00 0.00 C ATOM 289 C ASP A 22 -10.259 7.755 5.756 1.00 0.00 C ATOM 290 O ASP A 22 -9.319 6.966 5.863 1.00 0.00 O ATOM 291 CB ASP A 22 -11.410 8.820 7.706 1.00 0.00 C ATOM 292 CG ASP A 22 -11.286 9.834 8.826 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.318 9.738 9.609 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.158 10.724 8.920 1.00 0.00 O ATOM 0 H ASP A 22 -11.461 10.690 6.102 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.370 9.142 7.116 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.395 8.907 7.248 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.339 7.814 8.121 1.00 0.00 H new ATOM 299 N ASP A 23 -11.253 7.583 4.892 1.00 0.00 N ATOM 300 CA ASP A 23 -11.298 6.432 3.998 1.00 0.00 C ATOM 301 C ASP A 23 -9.914 6.128 3.433 1.00 0.00 C ATOM 302 O ASP A 23 -9.511 4.969 3.344 1.00 0.00 O ATOM 303 CB ASP A 23 -12.284 6.685 2.856 1.00 0.00 C ATOM 304 CG ASP A 23 -13.582 7.301 3.338 1.00 0.00 C ATOM 305 OD1 ASP A 23 -14.374 6.586 3.988 1.00 0.00 O ATOM 306 OD2 ASP A 23 -13.807 8.499 3.067 1.00 0.00 O ATOM 0 H ASP A 23 -12.038 8.226 4.792 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.633 5.569 4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.823 7.345 2.121 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.498 5.744 2.349 1.00 0.00 H new ATOM 311 N GLU A 24 -9.192 7.177 3.053 1.00 0.00 N ATOM 312 CA GLU A 24 -7.854 7.021 2.495 1.00 0.00 C ATOM 313 C GLU A 24 -6.848 6.664 3.586 1.00 0.00 C ATOM 314 O GLU A 24 -7.207 6.526 4.756 1.00 0.00 O ATOM 315 CB GLU A 24 -7.419 8.306 1.786 1.00 0.00 C ATOM 316 CG GLU A 24 -8.095 8.517 0.442 1.00 0.00 C ATOM 317 CD GLU A 24 -7.374 7.811 -0.691 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.126 7.764 -0.661 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.057 7.306 -1.606 1.00 0.00 O ATOM 0 H GLU A 24 -9.511 8.143 3.121 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.883 6.207 1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.636 9.158 2.430 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.339 8.283 1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.122 8.156 0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.144 9.585 0.227 1.00 0.00 H new ATOM 326 N LEU A 25 -5.587 6.515 3.194 1.00 0.00 N ATOM 327 CA LEU A 25 -4.528 6.173 4.137 1.00 0.00 C ATOM 328 C LEU A 25 -3.433 7.235 4.134 1.00 0.00 C ATOM 329 O LEU A 25 -2.937 7.627 3.078 1.00 0.00 O ATOM 330 CB LEU A 25 -3.931 4.808 3.791 1.00 0.00 C ATOM 331 CG LEU A 25 -3.382 3.998 4.966 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.519 3.452 5.816 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.496 2.867 4.466 1.00 0.00 C ATOM 0 H LEU A 25 -5.273 6.626 2.230 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.964 6.129 5.135 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.698 4.214 3.293 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.126 4.958 3.071 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.777 4.659 5.587 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.109 2.878 6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.113 4.279 6.204 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.151 2.806 5.207 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.114 2.301 5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.077 2.207 3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.661 3.281 3.901 1.00 0.00 H new ATOM 345 N SER A 26 -3.061 7.696 5.324 1.00 0.00 N ATOM 346 CA SER A 26 -2.025 8.714 5.459 1.00 0.00 C ATOM 347 C SER A 26 -0.763 8.126 6.083 1.00 0.00 C ATOM 348 O SER A 26 -0.771 7.691 7.235 1.00 0.00 O ATOM 349 CB SER A 26 -2.534 9.879 6.310 1.00 0.00 C ATOM 350 OG SER A 26 -3.765 10.375 5.814 1.00 0.00 O ATOM 0 H SER A 26 -3.461 7.381 6.208 1.00 0.00 H new ATOM 0 HA SER A 26 -1.779 9.081 4.463 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.660 9.551 7.342 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.793 10.678 6.318 1.00 0.00 H new ATOM 0 HG SER A 26 -4.069 11.118 6.377 1.00 0.00 H new ATOM 356 N PHE A 27 0.320 8.117 5.314 1.00 0.00 N ATOM 357 CA PHE A 27 1.591 7.582 5.790 1.00 0.00 C ATOM 358 C PHE A 27 2.740 8.527 5.450 1.00 0.00 C ATOM 359 O PHE A 27 2.749 9.185 4.410 1.00 0.00 O ATOM 360 CB PHE A 27 1.850 6.204 5.176 1.00 0.00 C ATOM 361 CG PHE A 27 1.246 6.033 3.812 1.00 0.00 C ATOM 362 CD1 PHE A 27 1.822 6.633 2.704 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.102 5.271 3.637 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.268 6.477 1.447 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.457 5.111 2.383 1.00 0.00 C ATOM 366 CZ PHE A 27 0.128 5.714 1.287 1.00 0.00 C ATOM 0 H PHE A 27 0.344 8.474 4.359 1.00 0.00 H new ATOM 0 HA PHE A 27 1.533 7.484 6.874 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.926 6.040 5.111 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.450 5.438 5.840 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.714 7.230 2.824 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.359 4.796 4.491 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.726 6.951 0.591 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.350 4.515 2.261 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.306 5.589 0.306 1.00 0.00 H new ATOM 376 N PRO A 28 3.733 8.596 6.349 1.00 0.00 N ATOM 377 CA PRO A 28 4.906 9.457 6.168 1.00 0.00 C ATOM 378 C PRO A 28 5.820 8.964 5.051 1.00 0.00 C ATOM 379 O PRO A 28 5.671 7.843 4.564 1.00 0.00 O ATOM 380 CB PRO A 28 5.620 9.372 7.519 1.00 0.00 C ATOM 381 CG PRO A 28 5.195 8.064 8.091 1.00 0.00 C ATOM 382 CD PRO A 28 3.788 7.840 7.611 1.00 0.00 C ATOM 0 HA PRO A 28 4.627 10.471 5.881 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.702 9.418 7.398 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.336 10.199 8.169 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.853 7.261 7.759 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.238 8.082 9.180 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.581 6.781 7.454 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.055 8.205 8.330 1.00 0.00 H new ATOM 390 N GLU A 29 6.765 9.808 4.649 1.00 0.00 N ATOM 391 CA GLU A 29 7.702 9.457 3.589 1.00 0.00 C ATOM 392 C GLU A 29 8.646 8.347 4.043 1.00 0.00 C ATOM 393 O GLU A 29 9.618 8.597 4.755 1.00 0.00 O ATOM 394 CB GLU A 29 8.509 10.685 3.163 1.00 0.00 C ATOM 395 CG GLU A 29 9.608 10.374 2.162 1.00 0.00 C ATOM 396 CD GLU A 29 10.245 11.625 1.587 1.00 0.00 C ATOM 397 OE1 GLU A 29 9.628 12.249 0.698 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.359 11.979 2.025 1.00 0.00 O ATOM 0 H GLU A 29 6.902 10.739 5.042 1.00 0.00 H new ATOM 0 HA GLU A 29 7.127 9.096 2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.832 11.421 2.730 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.953 11.142 4.047 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.375 9.770 2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.196 9.775 1.350 1.00 0.00 H new ATOM 405 N GLY A 30 8.351 7.120 3.625 1.00 0.00 N ATOM 406 CA GLY A 30 9.182 5.990 3.999 1.00 0.00 C ATOM 407 C GLY A 30 8.499 5.070 4.991 1.00 0.00 C ATOM 408 O GLY A 30 9.108 4.640 5.970 1.00 0.00 O ATOM 0 H GLY A 30 7.552 6.888 3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.444 5.424 3.105 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.114 6.356 4.430 1.00 0.00 H new ATOM 412 N ALA A 31 7.228 4.771 4.740 1.00 0.00 N ATOM 413 CA ALA A 31 6.462 3.896 5.619 1.00 0.00 C ATOM 414 C ALA A 31 6.087 2.598 4.911 1.00 0.00 C ATOM 415 O ALA A 31 5.650 2.612 3.760 1.00 0.00 O ATOM 416 CB ALA A 31 5.212 4.610 6.113 1.00 0.00 C ATOM 0 H ALA A 31 6.708 5.122 3.936 1.00 0.00 H new ATOM 0 HA ALA A 31 7.087 3.644 6.476 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.649 3.946 6.768 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.498 5.506 6.664 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.592 4.890 5.261 1.00 0.00 H new ATOM 422 N ILE A 32 6.262 1.480 5.606 1.00 0.00 N ATOM 423 CA ILE A 32 5.942 0.174 5.044 1.00 0.00 C ATOM 424 C ILE A 32 4.460 -0.146 5.205 1.00 0.00 C ATOM 425 O ILE A 32 3.879 0.074 6.269 1.00 0.00 O ATOM 426 CB ILE A 32 6.771 -0.943 5.705 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.264 -0.715 5.457 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.343 -2.304 5.178 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.596 -0.402 4.015 1.00 0.00 C ATOM 0 H ILE A 32 6.624 1.452 6.559 1.00 0.00 H new ATOM 0 HA ILE A 32 6.189 0.219 3.983 1.00 0.00 H new ATOM 0 HB ILE A 32 6.592 -0.919 6.780 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.607 0.106 6.087 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.815 -1.604 5.763 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.938 -3.083 5.655 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.288 -2.466 5.401 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.495 -2.341 4.099 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.671 -0.252 3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.284 -1.232 3.381 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.073 0.504 3.710 1.00 0.00 H new ATOM 441 N ILE A 33 3.854 -0.668 4.144 1.00 0.00 N ATOM 442 CA ILE A 33 2.440 -1.020 4.169 1.00 0.00 C ATOM 443 C ILE A 33 2.226 -2.467 3.736 1.00 0.00 C ATOM 444 O ILE A 33 2.917 -2.968 2.848 1.00 0.00 O ATOM 445 CB ILE A 33 1.612 -0.095 3.257 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.753 1.360 3.707 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.151 -0.518 3.260 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.536 2.361 2.594 1.00 0.00 C ATOM 0 H ILE A 33 4.320 -0.856 3.257 1.00 0.00 H new ATOM 0 HA ILE A 33 2.103 -0.897 5.198 1.00 0.00 H new ATOM 0 HB ILE A 33 1.991 -0.178 2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.037 1.556 4.505 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.748 1.507 4.128 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.421 0.145 2.611 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.068 -1.542 2.896 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.242 -0.461 4.275 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.651 3.372 2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.269 2.192 1.805 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.531 2.242 2.188 1.00 0.00 H new ATOM 460 N ARG A 34 1.264 -3.132 4.367 1.00 0.00 N ATOM 461 CA ARG A 34 0.959 -4.521 4.046 1.00 0.00 C ATOM 462 C ARG A 34 -0.189 -4.608 3.044 1.00 0.00 C ATOM 463 O ARG A 34 -1.355 -4.448 3.405 1.00 0.00 O ATOM 464 CB ARG A 34 0.600 -5.293 5.317 1.00 0.00 C ATOM 465 CG ARG A 34 0.152 -6.722 5.056 1.00 0.00 C ATOM 466 CD ARG A 34 -0.292 -7.410 6.337 1.00 0.00 C ATOM 467 NE ARG A 34 -0.849 -8.735 6.082 1.00 0.00 N ATOM 468 CZ ARG A 34 -1.498 -9.448 6.996 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.672 -8.964 8.218 1.00 0.00 N ATOM 470 NH2 ARG A 34 -1.976 -10.647 6.688 1.00 0.00 N ATOM 0 H ARG A 34 0.683 -2.732 5.103 1.00 0.00 H new ATOM 0 HA ARG A 34 1.846 -4.967 3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.465 -5.308 5.979 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.194 -4.762 5.842 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.669 -6.722 4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.970 -7.284 4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.558 -7.498 7.014 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.038 -6.794 6.840 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.734 -9.135 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.307 -8.042 8.458 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.171 -9.513 8.918 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.845 -11.022 5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.474 -11.193 7.391 1.00 0.00 H new ATOM 484 N ILE A 35 0.151 -4.862 1.785 1.00 0.00 N ATOM 485 CA ILE A 35 -0.851 -4.971 0.731 1.00 0.00 C ATOM 486 C ILE A 35 -1.811 -6.124 1.002 1.00 0.00 C ATOM 487 O ILE A 35 -1.494 -7.285 0.742 1.00 0.00 O ATOM 488 CB ILE A 35 -0.197 -5.176 -0.648 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.737 -4.008 -0.973 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.263 -5.323 -1.723 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.039 -2.667 -1.004 1.00 0.00 C ATOM 0 H ILE A 35 1.112 -4.996 1.470 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.406 -4.033 0.725 1.00 0.00 H new ATOM 0 HB ILE A 35 0.393 -6.092 -0.621 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.536 -3.975 -0.232 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.206 -4.187 -1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.785 -5.467 -2.692 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.892 -6.184 -1.497 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.877 -4.423 -1.752 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.762 -1.886 -1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.742 -2.681 -1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.407 -2.466 -0.030 1.00 0.00 H new ATOM 503 N LEU A 36 -2.987 -5.796 1.526 1.00 0.00 N ATOM 504 CA LEU A 36 -3.997 -6.804 1.831 1.00 0.00 C ATOM 505 C LEU A 36 -4.683 -7.290 0.558 1.00 0.00 C ATOM 506 O LEU A 36 -4.839 -8.491 0.346 1.00 0.00 O ATOM 507 CB LEU A 36 -5.036 -6.236 2.800 1.00 0.00 C ATOM 508 CG LEU A 36 -4.492 -5.682 4.117 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.527 -4.793 4.789 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.079 -6.816 5.043 1.00 0.00 C ATOM 0 H LEU A 36 -3.265 -4.840 1.749 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.499 -7.653 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.581 -5.441 2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.757 -7.021 3.029 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.611 -5.079 3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.123 -4.407 5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.774 -3.961 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.427 -5.373 4.994 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.694 -6.403 5.975 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.943 -7.446 5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.303 -7.413 4.564 1.00 0.00 H new ATOM 522 N ASN A 37 -5.090 -6.347 -0.285 1.00 0.00 N ATOM 523 CA ASN A 37 -5.758 -6.679 -1.538 1.00 0.00 C ATOM 524 C ASN A 37 -5.003 -6.097 -2.729 1.00 0.00 C ATOM 525 O ASN A 37 -4.407 -5.024 -2.636 1.00 0.00 O ATOM 526 CB ASN A 37 -7.196 -6.157 -1.527 1.00 0.00 C ATOM 527 CG ASN A 37 -8.122 -7.030 -0.702 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.862 -8.217 -0.505 1.00 0.00 O ATOM 529 ND2 ASN A 37 -9.210 -6.444 -0.215 1.00 0.00 N ATOM 0 H ASN A 37 -4.969 -5.347 -0.123 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.773 -7.764 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.208 -5.142 -1.130 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.568 -6.103 -2.550 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.870 -6.981 0.348 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.385 -5.457 -0.404 1.00 0.00 H new ATOM 647 N PHE A 46 -6.035 1.640 -7.249 1.00 0.00 N ATOM 648 CA PHE A 46 -5.765 1.770 -5.822 1.00 0.00 C ATOM 649 C PHE A 46 -5.826 0.411 -5.130 1.00 0.00 C ATOM 650 O PHE A 46 -6.594 -0.465 -5.528 1.00 0.00 O ATOM 651 CB PHE A 46 -6.768 2.729 -5.176 1.00 0.00 C ATOM 652 CG PHE A 46 -6.597 4.156 -5.610 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.683 4.503 -6.949 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.351 5.153 -4.679 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.526 5.815 -7.351 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.193 6.467 -5.075 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.281 6.799 -6.413 1.00 0.00 C ATOM 0 HA PHE A 46 -4.759 2.173 -5.704 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.779 2.402 -5.419 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.666 2.672 -4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.875 3.738 -7.687 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.282 4.900 -3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.595 6.071 -8.398 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.001 7.234 -4.339 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.159 7.826 -6.725 1.00 0.00 H new ATOM 667 N TRP A 47 -5.011 0.244 -4.095 1.00 0.00 N ATOM 668 CA TRP A 47 -4.971 -1.009 -3.349 1.00 0.00 C ATOM 669 C TRP A 47 -5.378 -0.789 -1.896 1.00 0.00 C ATOM 670 O TRP A 47 -5.373 0.339 -1.405 1.00 0.00 O ATOM 671 CB TRP A 47 -3.570 -1.620 -3.412 1.00 0.00 C ATOM 672 CG TRP A 47 -3.224 -2.172 -4.762 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.089 -2.688 -5.683 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.917 -2.263 -5.341 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.400 -3.096 -6.800 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.066 -2.844 -6.615 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.637 -1.908 -4.908 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.982 -3.079 -7.457 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.438 -2.141 -5.744 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.260 -2.722 -7.007 1.00 0.00 C ATOM 0 H TRP A 47 -4.369 0.959 -3.753 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.681 -1.698 -3.806 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.837 -0.861 -3.139 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.495 -2.416 -2.671 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.158 -2.765 -5.553 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.814 -3.518 -7.631 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.490 -1.459 -3.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.117 -3.527 -8.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.432 -1.871 -5.419 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.120 -2.891 -7.638 1.00 0.00 H new ATOM 691 N GLU A 48 -5.729 -1.875 -1.214 1.00 0.00 N ATOM 692 CA GLU A 48 -6.139 -1.799 0.183 1.00 0.00 C ATOM 693 C GLU A 48 -5.100 -2.450 1.092 1.00 0.00 C ATOM 694 O GLU A 48 -4.736 -3.610 0.905 1.00 0.00 O ATOM 695 CB GLU A 48 -7.498 -2.476 0.377 1.00 0.00 C ATOM 696 CG GLU A 48 -8.117 -2.221 1.741 1.00 0.00 C ATOM 697 CD GLU A 48 -9.615 -2.452 1.755 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.055 -3.516 1.269 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.348 -1.571 2.250 1.00 0.00 O ATOM 0 H GLU A 48 -5.738 -2.817 -1.606 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.224 -0.746 0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.183 -2.124 -0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.383 -3.551 0.235 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.646 -2.873 2.477 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.909 -1.195 2.044 1.00 0.00 H new ATOM 706 N GLY A 49 -4.626 -1.692 2.076 1.00 0.00 N ATOM 707 CA GLY A 49 -3.633 -2.211 2.999 1.00 0.00 C ATOM 708 C GLY A 49 -3.806 -1.668 4.403 1.00 0.00 C ATOM 709 O GLY A 49 -4.489 -0.665 4.607 1.00 0.00 O ATOM 0 H GLY A 49 -4.912 -0.728 2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.698 -3.299 3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.637 -1.959 2.636 1.00 0.00 H new ATOM 713 N GLU A 50 -3.188 -2.333 5.374 1.00 0.00 N ATOM 714 CA GLU A 50 -3.280 -1.911 6.767 1.00 0.00 C ATOM 715 C GLU A 50 -1.956 -1.324 7.246 1.00 0.00 C ATOM 716 O GLU A 50 -0.890 -1.898 7.019 1.00 0.00 O ATOM 717 CB GLU A 50 -3.678 -3.092 7.655 1.00 0.00 C ATOM 718 CG GLU A 50 -3.978 -2.698 9.092 1.00 0.00 C ATOM 719 CD GLU A 50 -3.886 -3.871 10.049 1.00 0.00 C ATOM 720 OE1 GLU A 50 -3.114 -4.810 9.764 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.586 -3.850 11.083 1.00 0.00 O ATOM 0 H GLU A 50 -2.619 -3.166 5.222 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.046 -1.139 6.836 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.556 -3.577 7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.874 -3.828 7.649 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.280 -1.922 9.406 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.978 -2.267 9.146 1.00 0.00 H new ATOM 793 N ILE A 55 -7.032 0.843 8.189 1.00 0.00 N ATOM 794 CA ILE A 55 -7.324 0.337 6.853 1.00 0.00 C ATOM 795 C ILE A 55 -7.820 1.452 5.939 1.00 0.00 C ATOM 796 O ILE A 55 -8.865 2.053 6.186 1.00 0.00 O ATOM 797 CB ILE A 55 -8.379 -0.785 6.895 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.899 -1.933 7.785 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.675 -1.286 5.489 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.980 -2.941 8.106 1.00 0.00 C ATOM 0 HA ILE A 55 -6.392 -0.066 6.457 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.299 -0.383 7.318 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -7.072 -2.444 7.291 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.509 -1.522 8.716 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.422 -2.078 5.535 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -9.055 -0.464 4.882 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.760 -1.675 5.041 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.569 -3.726 8.740 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.798 -2.444 8.628 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.354 -3.380 7.181 1.00 0.00 H new ATOM 812 N GLY A 56 -7.063 1.723 4.880 1.00 0.00 N ATOM 813 CA GLY A 56 -7.443 2.764 3.943 1.00 0.00 C ATOM 814 C GLY A 56 -7.128 2.395 2.507 1.00 0.00 C ATOM 815 O GLY A 56 -6.761 1.256 2.217 1.00 0.00 O ATOM 0 H GLY A 56 -6.193 1.240 4.654 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.511 2.962 4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.923 3.687 4.200 1.00 0.00 H new ATOM 819 N VAL A 57 -7.273 3.360 1.605 1.00 0.00 N ATOM 820 CA VAL A 57 -7.002 3.131 0.190 1.00 0.00 C ATOM 821 C VAL A 57 -5.949 4.102 -0.331 1.00 0.00 C ATOM 822 O VAL A 57 -5.949 5.282 0.019 1.00 0.00 O ATOM 823 CB VAL A 57 -8.281 3.274 -0.656 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.326 2.257 -0.222 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.829 4.689 -0.558 1.00 0.00 C ATOM 0 H VAL A 57 -7.577 4.308 1.828 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.628 2.111 0.099 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.030 3.078 -1.698 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.222 2.374 -0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.929 1.250 -0.350 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.577 2.418 0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.733 4.772 -1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.065 4.917 0.482 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.083 5.394 -0.923 1.00 0.00 H new ATOM 835 N PHE A 58 -5.052 3.597 -1.172 1.00 0.00 N ATOM 836 CA PHE A 58 -3.992 4.420 -1.743 1.00 0.00 C ATOM 837 C PHE A 58 -3.926 4.248 -3.258 1.00 0.00 C ATOM 838 O PHE A 58 -4.388 3.252 -3.815 1.00 0.00 O ATOM 839 CB PHE A 58 -2.643 4.057 -1.118 1.00 0.00 C ATOM 840 CG PHE A 58 -2.464 2.583 -0.892 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.277 1.902 0.001 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.484 1.878 -1.572 1.00 0.00 C ATOM 843 CE1 PHE A 58 -3.114 0.546 0.211 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.317 0.521 -1.366 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.134 -0.146 -0.474 1.00 0.00 C ATOM 0 H PHE A 58 -5.038 2.623 -1.473 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.218 5.463 -1.523 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.843 4.417 -1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.541 4.577 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.046 2.437 0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.843 2.394 -2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.753 0.027 0.911 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.549 -0.017 -1.902 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.007 -1.206 -0.312 1.00 0.00 H new ATOM 855 N PRO A 59 -3.337 5.241 -3.940 1.00 0.00 N ATOM 856 CA PRO A 59 -3.196 5.223 -5.399 1.00 0.00 C ATOM 857 C PRO A 59 -2.196 4.174 -5.873 1.00 0.00 C ATOM 858 O PRO A 59 -1.910 4.069 -7.065 1.00 0.00 O ATOM 859 CB PRO A 59 -2.688 6.630 -5.723 1.00 0.00 C ATOM 860 CG PRO A 59 -2.005 7.083 -4.479 1.00 0.00 C ATOM 861 CD PRO A 59 -2.763 6.457 -3.340 1.00 0.00 C ATOM 0 HA PRO A 59 -4.132 4.967 -5.895 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.001 6.618 -6.569 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.509 7.296 -5.988 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.961 6.771 -4.471 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.013 8.170 -4.403 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.107 6.221 -2.502 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.538 7.122 -2.960 1.00 0.00 H new ATOM 869 N SER A 60 -1.669 3.398 -4.931 1.00 0.00 N ATOM 870 CA SER A 60 -0.699 2.358 -5.252 1.00 0.00 C ATOM 871 C SER A 60 0.321 2.862 -6.269 1.00 0.00 C ATOM 872 O SER A 60 0.720 2.134 -7.178 1.00 0.00 O ATOM 873 CB SER A 60 -1.410 1.118 -5.797 1.00 0.00 C ATOM 874 OG SER A 60 -2.468 0.720 -4.942 1.00 0.00 O ATOM 0 H SER A 60 -1.898 3.470 -3.940 1.00 0.00 H new ATOM 0 HA SER A 60 -0.172 2.092 -4.336 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.802 1.328 -6.792 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.695 0.301 -5.901 1.00 0.00 H new ATOM 0 HG SER A 60 -2.780 -0.172 -5.201 1.00 0.00 H new ATOM 880 N VAL A 61 0.738 4.114 -6.109 1.00 0.00 N ATOM 881 CA VAL A 61 1.712 4.716 -7.011 1.00 0.00 C ATOM 882 C VAL A 61 2.848 5.373 -6.235 1.00 0.00 C ATOM 883 O VAL A 61 3.982 5.442 -6.712 1.00 0.00 O ATOM 884 CB VAL A 61 1.055 5.767 -7.925 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.089 5.103 -8.895 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.345 6.826 -7.095 1.00 0.00 C ATOM 0 H VAL A 61 0.416 4.731 -5.363 1.00 0.00 H new ATOM 0 HA VAL A 61 2.114 3.911 -7.625 1.00 0.00 H new ATOM 0 HB VAL A 61 1.837 6.257 -8.506 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.365 5.862 -9.532 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.629 4.386 -9.513 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.690 4.585 -8.335 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.113 7.560 -7.757 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.427 6.354 -6.487 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.066 7.323 -6.446 1.00 0.00 H new ATOM 896 N LEU A 62 2.537 5.854 -5.037 1.00 0.00 N ATOM 897 CA LEU A 62 3.533 6.505 -4.192 1.00 0.00 C ATOM 898 C LEU A 62 4.238 5.490 -3.299 1.00 0.00 C ATOM 899 O LEU A 62 4.726 5.829 -2.221 1.00 0.00 O ATOM 900 CB LEU A 62 2.873 7.586 -3.333 1.00 0.00 C ATOM 901 CG LEU A 62 2.219 8.741 -4.093 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.330 9.554 -3.165 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.279 9.627 -4.731 1.00 0.00 C ATOM 0 H LEU A 62 1.604 5.806 -4.628 1.00 0.00 H new ATOM 0 HA LEU A 62 4.277 6.968 -4.841 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.115 7.113 -2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.626 7.999 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 62 1.597 8.324 -4.885 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.873 10.371 -3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.549 8.913 -2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.930 9.961 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.796 10.444 -5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.927 10.036 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.875 9.037 -5.428 1.00 0.00 H new ATOM 915 N VAL A 63 4.289 4.243 -3.756 1.00 0.00 N ATOM 916 CA VAL A 63 4.937 3.178 -3.000 1.00 0.00 C ATOM 917 C VAL A 63 5.846 2.343 -3.895 1.00 0.00 C ATOM 918 O VAL A 63 5.931 2.578 -5.100 1.00 0.00 O ATOM 919 CB VAL A 63 3.902 2.253 -2.332 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.991 3.048 -1.410 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.093 1.512 -3.386 1.00 0.00 C ATOM 0 H VAL A 63 3.889 3.945 -4.646 1.00 0.00 H new ATOM 0 HA VAL A 63 5.536 3.659 -2.226 1.00 0.00 H new ATOM 0 HB VAL A 63 4.434 1.516 -1.730 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.267 2.377 -0.947 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.588 3.528 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.465 3.809 -1.986 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.366 0.863 -2.897 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.570 2.232 -4.016 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.762 0.910 -4.001 1.00 0.00 H new ATOM 931 N GLU A 64 6.523 1.367 -3.297 1.00 0.00 N ATOM 932 CA GLU A 64 7.426 0.497 -4.042 1.00 0.00 C ATOM 933 C GLU A 64 7.448 -0.906 -3.442 1.00 0.00 C ATOM 934 O GLU A 64 7.442 -1.070 -2.222 1.00 0.00 O ATOM 935 CB GLU A 64 8.840 1.082 -4.052 1.00 0.00 C ATOM 936 CG GLU A 64 9.576 0.917 -2.733 1.00 0.00 C ATOM 937 CD GLU A 64 11.071 1.131 -2.868 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.494 1.741 -3.873 1.00 0.00 O ATOM 939 OE2 GLU A 64 11.818 0.688 -1.971 1.00 0.00 O ATOM 0 H GLU A 64 6.463 1.159 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 64 7.061 0.429 -5.067 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.417 0.603 -4.843 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.784 2.143 -4.297 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.176 1.625 -2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.390 -0.083 -2.340 1.00 0.00 H new ATOM 946 N GLU A 65 7.472 -1.913 -4.309 1.00 0.00 N ATOM 947 CA GLU A 65 7.493 -3.302 -3.864 1.00 0.00 C ATOM 948 C GLU A 65 8.797 -3.621 -3.138 1.00 0.00 C ATOM 949 O GLU A 65 9.885 -3.317 -3.629 1.00 0.00 O ATOM 950 CB GLU A 65 7.316 -4.245 -5.056 1.00 0.00 C ATOM 951 CG GLU A 65 5.864 -4.494 -5.425 1.00 0.00 C ATOM 952 CD GLU A 65 5.301 -3.421 -6.337 1.00 0.00 C ATOM 953 OE1 GLU A 65 5.001 -2.316 -5.839 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.161 -3.687 -7.549 1.00 0.00 O ATOM 0 H GLU A 65 7.477 -1.794 -5.322 1.00 0.00 H new ATOM 0 HA GLU A 65 6.666 -3.447 -3.169 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.835 -3.827 -5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.793 -5.198 -4.828 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.779 -5.464 -5.916 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.265 -4.543 -4.515 1.00 0.00 H new ATOM 961 N LEU A 66 8.679 -4.234 -1.966 1.00 0.00 N ATOM 962 CA LEU A 66 9.847 -4.595 -1.170 1.00 0.00 C ATOM 963 C LEU A 66 10.448 -5.912 -1.650 1.00 0.00 C ATOM 964 O LEU A 66 11.662 -6.027 -1.819 1.00 0.00 O ATOM 965 CB LEU A 66 9.468 -4.703 0.308 1.00 0.00 C ATOM 966 CG LEU A 66 9.074 -3.396 0.997 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.316 -3.679 2.285 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.307 -2.549 1.278 1.00 0.00 C ATOM 0 H LEU A 66 7.786 -4.492 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 66 10.594 -3.811 -1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.638 -5.403 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.310 -5.135 0.848 1.00 0.00 H new ATOM 0 HG LEU A 66 8.418 -2.838 0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.044 -2.737 2.761 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.413 -4.245 2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.948 -4.257 2.959 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.008 -1.623 1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.987 -3.100 1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.810 -2.317 0.340 1.00 0.00 H new