USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 7 THR OG1 : rot 9:sc= 0.534! USER MOD Single : A 16 THR OG1 : rot 21:sc= -2.99! USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00327 USER MOD Single : A 58 THR OG1 : rot -7:sc= 0.585 USER MOD Single : A 59 TYR OH : rot -74:sc= 0.677 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 9.644 -7.259 2.410 1.00 0.00 N ATOM 84 CA GLU A 6 9.787 -7.754 1.021 1.00 0.00 C ATOM 85 C GLU A 6 9.658 -6.598 0.025 1.00 0.00 C ATOM 86 O GLU A 6 8.856 -5.704 0.215 1.00 0.00 O ATOM 87 CB GLU A 6 8.685 -8.820 0.739 1.00 0.00 C ATOM 88 CG GLU A 6 7.256 -8.353 1.231 1.00 0.00 C ATOM 89 CD GLU A 6 6.890 -8.810 2.661 1.00 0.00 C ATOM 90 OE1 GLU A 6 7.690 -9.470 3.308 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.783 -8.463 3.042 1.00 0.00 O ATOM 0 HA GLU A 6 10.773 -8.204 0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.649 -9.027 -0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.950 -9.753 1.235 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.208 -7.265 1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.505 -8.733 0.538 1.00 0.00 H new ATOM 98 N THR A 7 10.454 -6.641 -1.011 1.00 0.00 N ATOM 99 CA THR A 7 10.407 -5.571 -2.051 1.00 0.00 C ATOM 100 C THR A 7 9.725 -6.343 -3.161 1.00 0.00 C ATOM 101 O THR A 7 10.143 -7.453 -3.441 1.00 0.00 O ATOM 102 CB THR A 7 11.839 -5.124 -2.451 1.00 0.00 C ATOM 103 OG1 THR A 7 12.503 -6.169 -3.164 1.00 0.00 O ATOM 104 CG2 THR A 7 12.707 -5.049 -1.211 1.00 0.00 C ATOM 0 H THR A 7 11.139 -7.377 -1.182 1.00 0.00 H new ATOM 0 HA THR A 7 9.910 -4.645 -1.761 1.00 0.00 H new ATOM 0 HB THR A 7 11.728 -4.192 -3.005 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.864 -6.883 -3.368 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.713 -4.735 -1.490 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.282 -4.328 -0.513 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.751 -6.030 -0.738 1.00 0.00 H new ATOM 112 N LEU A 8 8.733 -5.764 -3.760 1.00 0.00 N ATOM 113 CA LEU A 8 8.000 -6.488 -4.861 1.00 0.00 C ATOM 114 C LEU A 8 7.570 -5.478 -5.909 1.00 0.00 C ATOM 115 O LEU A 8 7.346 -4.342 -5.552 1.00 0.00 O ATOM 116 CB LEU A 8 6.716 -7.173 -4.324 1.00 0.00 C ATOM 117 CG LEU A 8 6.842 -7.645 -2.855 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.445 -6.440 -1.968 1.00 0.00 C ATOM 119 CD2 LEU A 8 5.932 -8.875 -2.597 1.00 0.00 C ATOM 0 H LEU A 8 8.388 -4.828 -3.548 1.00 0.00 H new ATOM 0 HA LEU A 8 8.670 -7.242 -5.274 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.881 -6.477 -4.404 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.479 -8.030 -4.955 1.00 0.00 H new ATOM 0 HG LEU A 8 7.858 -7.965 -2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.517 -6.722 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.117 -5.605 -2.167 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.421 -6.143 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.034 -9.192 -1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.894 -8.607 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.228 -9.691 -3.256 1.00 0.00 H new ATOM 131 N CYS A 9 7.435 -5.838 -7.158 1.00 0.00 N ATOM 132 CA CYS A 9 7.004 -4.785 -8.132 1.00 0.00 C ATOM 133 C CYS A 9 5.783 -5.192 -8.947 1.00 0.00 C ATOM 134 O CYS A 9 5.435 -6.353 -9.063 1.00 0.00 O ATOM 135 CB CYS A 9 8.138 -4.448 -9.110 1.00 0.00 C ATOM 136 SG CYS A 9 7.756 -3.010 -10.144 1.00 0.00 S ATOM 0 H CYS A 9 7.595 -6.771 -7.537 1.00 0.00 H new ATOM 0 HA CYS A 9 6.743 -3.916 -7.528 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.052 -4.256 -8.549 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.331 -5.310 -9.749 1.00 0.00 H new ATOM 141 N GLY A 10 5.170 -4.172 -9.481 1.00 0.00 N ATOM 142 CA GLY A 10 3.946 -4.313 -10.337 1.00 0.00 C ATOM 143 C GLY A 10 3.016 -5.451 -9.913 1.00 0.00 C ATOM 144 O GLY A 10 2.360 -5.346 -8.898 1.00 0.00 O ATOM 0 H GLY A 10 5.476 -3.207 -9.357 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.390 -3.376 -10.314 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.255 -4.476 -11.370 1.00 0.00 H new ATOM 148 N GLY A 11 2.976 -6.509 -10.683 1.00 0.00 N ATOM 149 CA GLY A 11 2.080 -7.655 -10.320 1.00 0.00 C ATOM 150 C GLY A 11 2.327 -8.107 -8.882 1.00 0.00 C ATOM 151 O GLY A 11 1.439 -8.089 -8.054 1.00 0.00 O ATOM 0 H GLY A 11 3.518 -6.631 -11.539 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.038 -7.358 -10.438 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.254 -8.487 -11.002 1.00 0.00 H new ATOM 155 N GLU A 12 3.549 -8.483 -8.631 1.00 0.00 N ATOM 156 CA GLU A 12 3.931 -8.955 -7.267 1.00 0.00 C ATOM 157 C GLU A 12 3.503 -7.905 -6.217 1.00 0.00 C ATOM 158 O GLU A 12 2.902 -8.196 -5.198 1.00 0.00 O ATOM 159 CB GLU A 12 5.441 -9.147 -7.270 1.00 0.00 C ATOM 160 CG GLU A 12 5.846 -10.191 -6.206 1.00 0.00 C ATOM 161 CD GLU A 12 7.355 -10.115 -5.884 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.030 -9.261 -6.451 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.742 -10.935 -5.073 1.00 0.00 O ATOM 0 H GLU A 12 4.306 -8.484 -9.315 1.00 0.00 H new ATOM 0 HA GLU A 12 3.436 -9.892 -7.013 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.772 -9.474 -8.256 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.936 -8.198 -7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.270 -10.026 -5.295 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.599 -11.191 -6.563 1.00 0.00 H new ATOM 170 N LEU A 13 3.850 -6.694 -6.544 1.00 0.00 N ATOM 171 CA LEU A 13 3.532 -5.527 -5.667 1.00 0.00 C ATOM 172 C LEU A 13 2.025 -5.384 -5.440 1.00 0.00 C ATOM 173 O LEU A 13 1.565 -4.952 -4.398 1.00 0.00 O ATOM 174 CB LEU A 13 4.142 -4.328 -6.361 1.00 0.00 C ATOM 175 CG LEU A 13 3.785 -3.019 -5.673 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.868 -2.016 -5.962 1.00 0.00 C ATOM 177 CD2 LEU A 13 2.542 -2.474 -6.324 1.00 0.00 C ATOM 0 H LEU A 13 4.351 -6.455 -7.400 1.00 0.00 H new ATOM 0 HA LEU A 13 3.944 -5.644 -4.665 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.226 -4.439 -6.387 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.800 -4.297 -7.396 1.00 0.00 H new ATOM 0 HG LEU A 13 3.657 -3.186 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.628 -1.071 -5.476 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.819 -2.388 -5.582 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.943 -1.861 -7.038 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.264 -1.534 -5.848 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.732 -2.302 -7.384 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.729 -3.191 -6.213 1.00 0.00 H new ATOM 189 N VAL A 14 1.274 -5.746 -6.442 1.00 0.00 N ATOM 190 CA VAL A 14 -0.213 -5.655 -6.323 1.00 0.00 C ATOM 191 C VAL A 14 -0.571 -6.777 -5.341 1.00 0.00 C ATOM 192 O VAL A 14 -1.194 -6.568 -4.314 1.00 0.00 O ATOM 193 CB VAL A 14 -0.792 -5.849 -7.758 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.296 -6.182 -7.760 1.00 0.00 C ATOM 195 CG2 VAL A 14 -0.612 -4.511 -8.518 1.00 0.00 C ATOM 0 H VAL A 14 1.620 -6.099 -7.334 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.615 -4.712 -5.953 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.264 -6.683 -8.221 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.640 -6.305 -8.787 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.465 -7.106 -7.207 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.849 -5.370 -7.287 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.007 -4.611 -9.529 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.149 -3.720 -7.995 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.448 -4.259 -8.566 1.00 0.00 H new ATOM 205 N ASP A 15 -0.143 -7.959 -5.685 1.00 0.00 N ATOM 206 CA ASP A 15 -0.417 -9.144 -4.815 1.00 0.00 C ATOM 207 C ASP A 15 0.025 -8.847 -3.366 1.00 0.00 C ATOM 208 O ASP A 15 -0.513 -9.363 -2.405 1.00 0.00 O ATOM 209 CB ASP A 15 0.341 -10.328 -5.441 1.00 0.00 C ATOM 210 CG ASP A 15 -0.265 -10.701 -6.816 1.00 0.00 C ATOM 211 OD1 ASP A 15 -1.485 -10.633 -6.913 1.00 0.00 O ATOM 212 OD2 ASP A 15 0.535 -11.030 -7.680 1.00 0.00 O ATOM 0 H ASP A 15 0.387 -8.159 -6.533 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.479 -9.382 -4.760 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.393 -10.070 -5.560 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.297 -11.188 -4.773 1.00 0.00 H new ATOM 217 N THR A 16 1.005 -7.996 -3.233 1.00 0.00 N ATOM 218 CA THR A 16 1.518 -7.625 -1.872 1.00 0.00 C ATOM 219 C THR A 16 0.352 -7.171 -0.980 1.00 0.00 C ATOM 220 O THR A 16 0.123 -7.658 0.112 1.00 0.00 O ATOM 221 CB THR A 16 2.490 -6.487 -2.025 1.00 0.00 C ATOM 222 OG1 THR A 16 3.435 -6.959 -2.969 1.00 0.00 O ATOM 223 CG2 THR A 16 3.313 -6.223 -0.781 1.00 0.00 C ATOM 0 H THR A 16 1.479 -7.536 -4.010 1.00 0.00 H new ATOM 0 HA THR A 16 2.004 -8.486 -1.414 1.00 0.00 H new ATOM 0 HB THR A 16 1.934 -5.584 -2.278 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.041 -7.690 -3.489 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.992 -5.390 -0.964 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.650 -5.976 0.048 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.890 -7.113 -0.531 1.00 0.00 H new ATOM 231 N LEU A 17 -0.367 -6.220 -1.503 1.00 0.00 N ATOM 232 CA LEU A 17 -1.531 -5.668 -0.771 1.00 0.00 C ATOM 233 C LEU A 17 -2.518 -6.831 -0.580 1.00 0.00 C ATOM 234 O LEU A 17 -3.306 -6.832 0.336 1.00 0.00 O ATOM 235 CB LEU A 17 -2.108 -4.571 -1.622 1.00 0.00 C ATOM 236 CG LEU A 17 -1.042 -3.484 -1.977 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.489 -2.543 -3.069 1.00 0.00 C ATOM 238 CD2 LEU A 17 -0.898 -2.560 -0.808 1.00 0.00 C ATOM 0 H LEU A 17 -0.194 -5.799 -2.416 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.281 -5.252 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.510 -4.998 -2.541 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.941 -4.104 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.148 -4.037 -2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.703 -1.814 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.694 -3.110 -3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.394 -2.024 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.157 -1.794 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.857 -2.086 -0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.575 -3.126 0.066 1.00 0.00 H new ATOM 250 N GLN A 18 -2.468 -7.813 -1.439 1.00 0.00 N ATOM 251 CA GLN A 18 -3.422 -8.949 -1.249 1.00 0.00 C ATOM 252 C GLN A 18 -3.086 -9.582 0.119 1.00 0.00 C ATOM 253 O GLN A 18 -3.926 -10.183 0.760 1.00 0.00 O ATOM 254 CB GLN A 18 -3.228 -9.981 -2.397 1.00 0.00 C ATOM 255 CG GLN A 18 -4.374 -11.004 -2.402 1.00 0.00 C ATOM 256 CD GLN A 18 -4.119 -12.024 -3.515 1.00 0.00 C ATOM 257 OE1 GLN A 18 -3.234 -12.848 -3.428 1.00 0.00 O ATOM 258 NE2 GLN A 18 -4.863 -12.012 -4.581 1.00 0.00 N ATOM 0 H GLN A 18 -1.835 -7.882 -2.236 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.460 -8.617 -1.271 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.190 -9.464 -3.356 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.275 -10.495 -2.274 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.436 -11.506 -1.437 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.328 -10.501 -2.562 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.612 -11.326 -4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.697 -12.688 -5.326 1.00 0.00 H new ATOM 267 N PHE A 19 -1.853 -9.426 0.521 1.00 0.00 N ATOM 268 CA PHE A 19 -1.428 -9.988 1.831 1.00 0.00 C ATOM 269 C PHE A 19 -1.760 -8.925 2.882 1.00 0.00 C ATOM 270 O PHE A 19 -2.304 -9.280 3.909 1.00 0.00 O ATOM 271 CB PHE A 19 0.109 -10.315 1.786 1.00 0.00 C ATOM 272 CG PHE A 19 0.996 -9.422 2.684 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.799 -9.348 4.058 1.00 0.00 C ATOM 274 CD2 PHE A 19 2.017 -8.687 2.117 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.608 -8.556 4.845 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.824 -7.899 2.903 1.00 0.00 C ATOM 277 CZ PHE A 19 2.626 -7.835 4.259 1.00 0.00 C ATOM 0 H PHE A 19 -1.126 -8.936 -0.000 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.940 -10.920 2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.252 -11.355 2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.454 -10.224 0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.003 -9.918 4.514 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.183 -8.731 1.051 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.445 -8.501 5.911 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.620 -7.326 2.450 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.269 -7.218 4.869 1.00 0.00 H new ATOM 287 N VAL A 20 -1.432 -7.668 2.656 1.00 0.00 N ATOM 288 CA VAL A 20 -1.758 -6.658 3.660 1.00 0.00 C ATOM 289 C VAL A 20 -3.245 -6.333 3.592 1.00 0.00 C ATOM 290 O VAL A 20 -3.965 -6.576 4.539 1.00 0.00 O ATOM 291 CB VAL A 20 -0.929 -5.412 3.377 1.00 0.00 C ATOM 292 CG1 VAL A 20 -0.864 -4.717 4.674 1.00 0.00 C ATOM 293 CG2 VAL A 20 0.504 -5.775 2.971 1.00 0.00 C ATOM 0 H VAL A 20 -0.958 -7.324 1.821 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.531 -7.028 4.660 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.367 -4.825 2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.282 -3.801 4.567 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.873 -4.470 5.005 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.389 -5.365 5.411 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.069 -4.863 2.776 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.981 -6.332 3.778 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.483 -6.388 2.070 1.00 0.00 H new ATOM 303 N CYS A 21 -3.683 -5.785 2.489 1.00 0.00 N ATOM 304 CA CYS A 21 -5.130 -5.455 2.391 1.00 0.00 C ATOM 305 C CYS A 21 -6.045 -6.666 2.593 1.00 0.00 C ATOM 306 O CYS A 21 -6.910 -6.701 3.452 1.00 0.00 O ATOM 307 CB CYS A 21 -5.394 -4.865 1.058 1.00 0.00 C ATOM 308 SG CYS A 21 -7.151 -4.640 0.714 1.00 0.00 S ATOM 0 H CYS A 21 -3.116 -5.557 1.672 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.355 -4.753 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.891 -3.901 0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.960 -5.507 0.291 1.00 0.00 H new ATOM 313 N GLY A 22 -5.813 -7.637 1.759 1.00 0.00 N ATOM 314 CA GLY A 22 -6.618 -8.884 1.831 1.00 0.00 C ATOM 315 C GLY A 22 -7.753 -8.896 0.816 1.00 0.00 C ATOM 316 O GLY A 22 -7.943 -7.992 0.016 1.00 0.00 O ATOM 0 H GLY A 22 -5.100 -7.621 1.030 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.970 -9.743 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.029 -8.991 2.835 1.00 0.00 H new ATOM 320 N ASP A 23 -8.480 -9.972 0.913 1.00 0.00 N ATOM 321 CA ASP A 23 -9.645 -10.226 0.035 1.00 0.00 C ATOM 322 C ASP A 23 -10.762 -9.181 0.187 1.00 0.00 C ATOM 323 O ASP A 23 -11.740 -9.344 0.889 1.00 0.00 O ATOM 324 CB ASP A 23 -10.163 -11.639 0.358 1.00 0.00 C ATOM 325 CG ASP A 23 -11.405 -11.945 -0.496 1.00 0.00 C ATOM 326 OD1 ASP A 23 -11.364 -11.645 -1.680 1.00 0.00 O ATOM 327 OD2 ASP A 23 -12.332 -12.472 0.091 1.00 0.00 O ATOM 0 H ASP A 23 -8.304 -10.712 1.593 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.326 -10.149 -1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.384 -12.376 0.161 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.411 -11.712 1.417 1.00 0.00 H new ATOM 332 N ARG A 24 -10.540 -8.094 -0.488 1.00 0.00 N ATOM 333 CA ARG A 24 -11.501 -6.957 -0.500 1.00 0.00 C ATOM 334 C ARG A 24 -11.029 -5.993 -1.564 1.00 0.00 C ATOM 335 O ARG A 24 -11.812 -5.251 -2.126 1.00 0.00 O ATOM 336 CB ARG A 24 -11.549 -6.293 0.892 1.00 0.00 C ATOM 337 CG ARG A 24 -10.175 -5.944 1.477 1.00 0.00 C ATOM 338 CD ARG A 24 -10.413 -5.652 2.967 1.00 0.00 C ATOM 339 NE ARG A 24 -11.466 -4.575 3.094 1.00 0.00 N ATOM 340 CZ ARG A 24 -12.689 -4.849 3.452 1.00 0.00 C ATOM 341 NH1 ARG A 24 -12.875 -5.576 4.515 1.00 0.00 N ATOM 342 NH2 ARG A 24 -13.654 -4.374 2.721 1.00 0.00 N ATOM 0 H ARG A 24 -9.704 -7.940 -1.052 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.514 -7.290 -0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.144 -5.382 0.826 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.065 -6.961 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.475 -6.769 1.348 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.744 -5.079 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.736 -6.557 3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.486 -5.330 3.441 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.213 -3.607 2.894 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.074 -5.917 5.046 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.822 -5.805 4.817 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.441 -3.808 1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.624 -4.567 2.969 1.00 0.00 H new ATOM 356 N GLY A 25 -9.744 -6.029 -1.806 1.00 0.00 N ATOM 357 CA GLY A 25 -9.166 -5.137 -2.846 1.00 0.00 C ATOM 358 C GLY A 25 -8.351 -4.009 -2.246 1.00 0.00 C ATOM 359 O GLY A 25 -8.591 -3.588 -1.144 1.00 0.00 O ATOM 0 H GLY A 25 -9.076 -6.635 -1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.535 -5.723 -3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.970 -4.719 -3.451 1.00 0.00 H new ATOM 363 N PHE A 26 -7.401 -3.534 -2.988 1.00 0.00 N ATOM 364 CA PHE A 26 -6.501 -2.423 -2.534 1.00 0.00 C ATOM 365 C PHE A 26 -6.175 -1.548 -3.716 1.00 0.00 C ATOM 366 O PHE A 26 -6.066 -2.022 -4.831 1.00 0.00 O ATOM 367 CB PHE A 26 -5.226 -3.007 -1.967 1.00 0.00 C ATOM 368 CG PHE A 26 -4.960 -4.302 -2.710 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.228 -4.313 -3.863 1.00 0.00 C ATOM 370 CD2 PHE A 26 -5.472 -5.477 -2.210 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.008 -5.498 -4.504 1.00 0.00 C ATOM 372 CE2 PHE A 26 -5.256 -6.659 -2.845 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.517 -6.683 -4.007 1.00 0.00 C ATOM 0 H PHE A 26 -7.196 -3.876 -3.927 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.998 -1.833 -1.764 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.395 -2.313 -2.093 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.329 -3.191 -0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.827 -3.394 -4.264 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -6.054 -5.460 -1.300 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.427 -5.510 -5.414 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.662 -7.575 -2.441 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.338 -7.615 -4.523 1.00 0.00 H new ATOM 383 N TYR A 27 -6.025 -0.292 -3.444 1.00 0.00 N ATOM 384 CA TYR A 27 -5.702 0.653 -4.526 1.00 0.00 C ATOM 385 C TYR A 27 -4.196 0.586 -4.786 1.00 0.00 C ATOM 386 O TYR A 27 -3.398 0.580 -3.869 1.00 0.00 O ATOM 387 CB TYR A 27 -6.110 2.064 -4.078 1.00 0.00 C ATOM 388 CG TYR A 27 -7.572 2.074 -3.598 1.00 0.00 C ATOM 389 CD1 TYR A 27 -8.627 2.181 -4.487 1.00 0.00 C ATOM 390 CD2 TYR A 27 -7.852 1.976 -2.248 1.00 0.00 C ATOM 391 CE1 TYR A 27 -9.928 2.187 -4.023 1.00 0.00 C ATOM 392 CE2 TYR A 27 -9.150 1.982 -1.789 1.00 0.00 C ATOM 393 CZ TYR A 27 -10.197 2.089 -2.674 1.00 0.00 C ATOM 394 OH TYR A 27 -11.502 2.101 -2.228 1.00 0.00 O ATOM 0 H TYR A 27 -6.113 0.120 -2.515 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.236 0.403 -5.443 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.455 2.401 -3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.987 2.764 -4.904 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.433 2.260 -5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.039 1.893 -1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.744 2.269 -4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.347 1.902 -0.730 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.515 2.022 -1.251 1.00 0.00 H new ATOM 635 N ILE A 42 1.370 2.836 -4.374 1.00 0.00 N ATOM 636 CA ILE A 42 2.534 2.025 -3.895 1.00 0.00 C ATOM 637 C ILE A 42 3.792 2.220 -4.753 1.00 0.00 C ATOM 638 O ILE A 42 4.629 3.079 -4.541 1.00 0.00 O ATOM 639 CB ILE A 42 2.311 0.442 -3.861 1.00 0.00 C ATOM 640 CG1 ILE A 42 0.976 0.020 -4.432 1.00 0.00 C ATOM 641 CG2 ILE A 42 2.551 -0.016 -2.411 1.00 0.00 C ATOM 642 CD1 ILE A 42 -0.023 0.397 -3.424 1.00 0.00 C ATOM 0 HA ILE A 42 2.649 2.405 -2.880 1.00 0.00 H new ATOM 0 HB ILE A 42 3.022 -0.058 -4.518 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.781 0.518 -5.382 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.953 -1.053 -4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.409 -1.094 -2.342 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.569 0.236 -2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.845 0.486 -1.749 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.017 0.119 -3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.190 -0.121 -2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.015 1.474 -3.259 1.00 0.00 H new ATOM 654 N VAL A 43 3.802 1.372 -5.746 1.00 0.00 N ATOM 655 CA VAL A 43 4.852 1.245 -6.763 1.00 0.00 C ATOM 656 C VAL A 43 6.184 1.922 -6.406 1.00 0.00 C ATOM 657 O VAL A 43 7.080 1.203 -6.028 1.00 0.00 O ATOM 658 CB VAL A 43 4.217 1.759 -8.048 1.00 0.00 C ATOM 659 CG1 VAL A 43 5.056 1.188 -9.133 1.00 0.00 C ATOM 660 CG2 VAL A 43 2.797 1.127 -8.243 1.00 0.00 C ATOM 0 H VAL A 43 3.042 0.707 -5.889 1.00 0.00 H new ATOM 0 HA VAL A 43 5.171 0.207 -6.861 1.00 0.00 H new ATOM 0 HB VAL A 43 4.144 2.847 -8.037 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.668 1.509 -10.100 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.083 1.536 -9.020 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.033 0.100 -9.076 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.355 1.503 -9.165 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.886 0.042 -8.300 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.160 1.395 -7.400 1.00 0.00 H new ATOM 670 N GLU A 44 6.391 3.203 -6.479 1.00 0.00 N ATOM 671 CA GLU A 44 7.748 3.717 -6.094 1.00 0.00 C ATOM 672 C GLU A 44 8.226 3.229 -4.700 1.00 0.00 C ATOM 673 O GLU A 44 9.401 3.132 -4.412 1.00 0.00 O ATOM 674 CB GLU A 44 7.690 5.213 -6.118 1.00 0.00 C ATOM 675 CG GLU A 44 7.976 5.717 -7.522 1.00 0.00 C ATOM 676 CD GLU A 44 7.481 7.169 -7.631 1.00 0.00 C ATOM 677 OE1 GLU A 44 7.785 7.928 -6.718 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.812 7.443 -8.607 1.00 0.00 O ATOM 0 H GLU A 44 5.711 3.903 -6.777 1.00 0.00 H new ATOM 0 HA GLU A 44 8.473 3.326 -6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.707 5.553 -5.793 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.417 5.625 -5.419 1.00 0.00 H new ATOM 0 HG2 GLU A 44 9.044 5.664 -7.733 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.474 5.090 -8.259 1.00 0.00 H new ATOM 685 N GLU A 45 7.311 2.913 -3.839 1.00 0.00 N ATOM 686 CA GLU A 45 7.710 2.445 -2.489 1.00 0.00 C ATOM 687 C GLU A 45 7.802 0.911 -2.443 1.00 0.00 C ATOM 688 O GLU A 45 8.803 0.415 -1.966 1.00 0.00 O ATOM 689 CB GLU A 45 6.677 3.001 -1.514 1.00 0.00 C ATOM 690 CG GLU A 45 5.381 2.290 -1.802 1.00 0.00 C ATOM 691 CD GLU A 45 4.151 3.086 -1.345 1.00 0.00 C ATOM 692 OE1 GLU A 45 4.009 4.251 -1.692 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.374 2.462 -0.659 1.00 0.00 O ATOM 0 H GLU A 45 6.306 2.957 -4.008 1.00 0.00 H new ATOM 0 HA GLU A 45 8.704 2.801 -2.219 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.989 2.834 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.564 4.078 -1.642 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.307 2.099 -2.873 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.386 1.320 -1.305 1.00 0.00 H new ATOM 700 N CYS A 46 6.820 0.165 -2.910 1.00 0.00 N ATOM 701 CA CYS A 46 7.054 -1.309 -2.794 1.00 0.00 C ATOM 702 C CYS A 46 7.830 -1.801 -4.021 1.00 0.00 C ATOM 703 O CYS A 46 8.587 -2.746 -3.896 1.00 0.00 O ATOM 704 CB CYS A 46 5.709 -2.006 -2.672 1.00 0.00 C ATOM 705 SG CYS A 46 5.781 -3.601 -1.837 1.00 0.00 S ATOM 0 H CYS A 46 5.944 0.477 -3.329 1.00 0.00 H new ATOM 0 HA CYS A 46 7.648 -1.537 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.022 -1.355 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.294 -2.149 -3.670 1.00 0.00 H new ATOM 710 N CYS A 47 7.629 -1.156 -5.149 1.00 0.00 N ATOM 711 CA CYS A 47 8.359 -1.575 -6.385 1.00 0.00 C ATOM 712 C CYS A 47 9.737 -0.941 -6.297 1.00 0.00 C ATOM 713 O CYS A 47 10.709 -1.639 -6.494 1.00 0.00 O ATOM 714 CB CYS A 47 7.735 -1.070 -7.732 1.00 0.00 C ATOM 715 SG CYS A 47 8.684 -1.469 -9.227 1.00 0.00 S ATOM 0 H CYS A 47 6.996 -0.365 -5.264 1.00 0.00 H new ATOM 0 HA CYS A 47 8.337 -2.664 -6.412 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.736 -1.495 -7.832 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.617 0.012 -7.675 1.00 0.00 H new ATOM 720 N PHE A 48 9.847 0.342 -6.011 1.00 0.00 N ATOM 721 CA PHE A 48 11.205 0.914 -5.937 1.00 0.00 C ATOM 722 C PHE A 48 11.807 0.795 -4.518 1.00 0.00 C ATOM 723 O PHE A 48 12.984 0.505 -4.447 1.00 0.00 O ATOM 724 CB PHE A 48 11.063 2.345 -6.393 1.00 0.00 C ATOM 725 CG PHE A 48 11.340 2.620 -7.873 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.408 2.257 -8.829 1.00 0.00 C ATOM 727 CD2 PHE A 48 12.498 3.252 -8.272 1.00 0.00 C ATOM 728 CE1 PHE A 48 10.633 2.526 -10.162 1.00 0.00 C ATOM 729 CE2 PHE A 48 12.727 3.523 -9.605 1.00 0.00 C ATOM 730 CZ PHE A 48 11.795 3.162 -10.556 1.00 0.00 C ATOM 0 H PHE A 48 9.075 0.985 -5.834 1.00 0.00 H new ATOM 0 HA PHE A 48 11.906 0.371 -6.571 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.049 2.676 -6.168 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.738 2.961 -5.799 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.498 1.759 -8.529 1.00 0.00 H new ATOM 0 HD2 PHE A 48 13.233 3.538 -7.534 1.00 0.00 H new ATOM 0 HE1 PHE A 48 9.899 2.239 -10.901 1.00 0.00 H new ATOM 0 HE2 PHE A 48 13.638 4.019 -9.905 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.972 3.375 -11.600 1.00 0.00 H new ATOM 740 N ARG A 49 11.086 1.006 -3.430 1.00 0.00 N ATOM 741 CA ARG A 49 11.781 0.853 -2.103 1.00 0.00 C ATOM 742 C ARG A 49 11.604 -0.614 -1.665 1.00 0.00 C ATOM 743 O ARG A 49 11.766 -1.529 -2.453 1.00 0.00 O ATOM 744 CB ARG A 49 11.159 1.831 -1.027 1.00 0.00 C ATOM 745 CG ARG A 49 11.254 3.302 -1.441 1.00 0.00 C ATOM 746 CD ARG A 49 10.543 4.129 -0.346 1.00 0.00 C ATOM 747 NE ARG A 49 10.725 5.574 -0.685 1.00 0.00 N ATOM 748 CZ ARG A 49 10.993 6.426 0.256 1.00 0.00 C ATOM 749 NH1 ARG A 49 12.195 6.415 0.742 1.00 0.00 N ATOM 750 NH2 ARG A 49 10.038 7.219 0.637 1.00 0.00 N ATOM 0 H ARG A 49 10.100 1.264 -3.401 1.00 0.00 H new ATOM 0 HA ARG A 49 12.837 1.106 -2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.113 1.570 -0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.672 1.692 -0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 49 12.296 3.608 -1.539 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.782 3.460 -2.411 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.484 3.876 -0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.965 3.909 0.635 1.00 0.00 H new ATOM 0 HE ARG A 49 10.639 5.888 -1.652 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.884 5.754 0.383 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.451 7.067 1.483 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.119 7.157 0.199 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.207 7.904 1.374 1.00 0.00 H new ATOM 764 N SER A 50 11.291 -0.773 -0.408 1.00 0.00 N ATOM 765 CA SER A 50 11.072 -2.103 0.207 1.00 0.00 C ATOM 766 C SER A 50 9.718 -2.242 0.911 1.00 0.00 C ATOM 767 O SER A 50 9.595 -3.145 1.715 1.00 0.00 O ATOM 768 CB SER A 50 12.210 -2.340 1.202 1.00 0.00 C ATOM 769 OG SER A 50 12.294 -1.107 1.919 1.00 0.00 O ATOM 0 H SER A 50 11.174 0.004 0.242 1.00 0.00 H new ATOM 0 HA SER A 50 11.063 -2.849 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.993 -3.176 1.867 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.145 -2.572 0.693 1.00 0.00 H new ATOM 0 HG SER A 50 13.006 -1.167 2.590 1.00 0.00 H new ATOM 775 N CYS A 51 8.768 -1.384 0.592 1.00 0.00 N ATOM 776 CA CYS A 51 7.413 -1.469 1.256 1.00 0.00 C ATOM 777 C CYS A 51 7.564 -1.163 2.787 1.00 0.00 C ATOM 778 O CYS A 51 8.571 -1.466 3.391 1.00 0.00 O ATOM 779 CB CYS A 51 6.833 -2.920 1.001 1.00 0.00 C ATOM 780 SG CYS A 51 5.297 -3.132 0.065 1.00 0.00 S ATOM 0 H CYS A 51 8.868 -0.635 -0.093 1.00 0.00 H new ATOM 0 HA CYS A 51 6.722 -0.735 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.606 -3.492 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.685 -3.386 1.975 1.00 0.00 H new ATOM 785 N ASP A 52 6.578 -0.562 3.406 1.00 0.00 N ATOM 786 CA ASP A 52 6.660 -0.237 4.889 1.00 0.00 C ATOM 787 C ASP A 52 5.520 -0.884 5.681 1.00 0.00 C ATOM 788 O ASP A 52 5.409 -0.726 6.884 1.00 0.00 O ATOM 789 CB ASP A 52 6.548 1.282 5.135 1.00 0.00 C ATOM 790 CG ASP A 52 7.805 2.048 4.768 1.00 0.00 C ATOM 791 OD1 ASP A 52 8.031 2.175 3.576 1.00 0.00 O ATOM 792 OD2 ASP A 52 8.454 2.461 5.717 1.00 0.00 O ATOM 0 H ASP A 52 5.709 -0.276 2.956 1.00 0.00 H new ATOM 0 HA ASP A 52 7.624 -0.623 5.220 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.711 1.675 4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.320 1.456 6.187 1.00 0.00 H new ATOM 797 N LEU A 53 4.705 -1.597 4.955 1.00 0.00 N ATOM 798 CA LEU A 53 3.502 -2.318 5.487 1.00 0.00 C ATOM 799 C LEU A 53 2.470 -1.196 5.676 1.00 0.00 C ATOM 800 O LEU A 53 1.489 -1.158 4.959 1.00 0.00 O ATOM 801 CB LEU A 53 3.778 -3.008 6.853 1.00 0.00 C ATOM 802 CG LEU A 53 2.754 -4.158 7.114 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.301 -3.819 6.718 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.136 -5.394 6.296 1.00 0.00 C ATOM 0 H LEU A 53 4.831 -1.718 3.950 1.00 0.00 H new ATOM 0 HA LEU A 53 3.183 -3.115 4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.792 -3.409 6.864 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.717 -2.273 7.655 1.00 0.00 H new ATOM 0 HG LEU A 53 2.794 -4.325 8.190 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.657 -4.672 6.933 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.961 -2.955 7.288 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.258 -3.591 5.653 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.417 -6.191 6.484 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.132 -5.144 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.132 -5.728 6.586 1.00 0.00 H new ATOM 816 N ALA A 54 2.777 -0.343 6.630 1.00 0.00 N ATOM 817 CA ALA A 54 1.963 0.861 7.044 1.00 0.00 C ATOM 818 C ALA A 54 1.298 1.622 5.886 1.00 0.00 C ATOM 819 O ALA A 54 0.383 2.403 6.060 1.00 0.00 O ATOM 820 CB ALA A 54 2.883 1.819 7.807 1.00 0.00 C ATOM 0 H ALA A 54 3.629 -0.442 7.182 1.00 0.00 H new ATOM 0 HA ALA A 54 1.144 0.486 7.657 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.317 2.698 8.117 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.283 1.316 8.687 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.705 2.126 7.160 1.00 0.00 H new ATOM 826 N LEU A 55 1.814 1.370 4.722 1.00 0.00 N ATOM 827 CA LEU A 55 1.382 1.936 3.450 1.00 0.00 C ATOM 828 C LEU A 55 0.313 0.956 2.926 1.00 0.00 C ATOM 829 O LEU A 55 -0.878 1.201 2.894 1.00 0.00 O ATOM 830 CB LEU A 55 2.676 1.985 2.634 1.00 0.00 C ATOM 831 CG LEU A 55 3.442 3.301 2.838 1.00 0.00 C ATOM 832 CD1 LEU A 55 4.841 3.175 2.192 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.688 4.441 2.121 1.00 0.00 C ATOM 0 H LEU A 55 2.597 0.726 4.612 1.00 0.00 H new ATOM 0 HA LEU A 55 0.933 2.929 3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.314 1.148 2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.441 1.863 1.577 1.00 0.00 H new ATOM 0 HG LEU A 55 3.528 3.511 3.904 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.392 4.105 2.332 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.386 2.356 2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.733 2.975 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.226 5.378 2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.619 4.218 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.685 4.533 2.538 1.00 0.00 H new ATOM 845 N LEU A 56 0.816 -0.165 2.516 1.00 0.00 N ATOM 846 CA LEU A 56 0.004 -1.280 1.964 1.00 0.00 C ATOM 847 C LEU A 56 -1.316 -1.485 2.686 1.00 0.00 C ATOM 848 O LEU A 56 -2.362 -1.532 2.059 1.00 0.00 O ATOM 849 CB LEU A 56 0.849 -2.543 2.053 1.00 0.00 C ATOM 850 CG LEU A 56 2.239 -2.446 1.304 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.380 -1.258 0.330 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.367 -2.381 2.337 1.00 0.00 C ATOM 0 H LEU A 56 1.816 -0.366 2.542 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.260 -1.037 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.030 -2.773 3.103 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.282 -3.376 1.637 1.00 0.00 H new ATOM 0 HG LEU A 56 2.299 -3.343 0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.367 -1.281 -0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.616 -1.329 -0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.257 -0.323 0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.327 -2.314 1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.231 -1.503 2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.347 -3.279 2.954 1.00 0.00 H new ATOM 864 N GLU A 57 -1.191 -1.585 3.979 1.00 0.00 N ATOM 865 CA GLU A 57 -2.402 -1.796 4.806 1.00 0.00 C ATOM 866 C GLU A 57 -3.477 -0.751 4.398 1.00 0.00 C ATOM 867 O GLU A 57 -4.531 -1.086 3.887 1.00 0.00 O ATOM 868 CB GLU A 57 -2.003 -1.653 6.283 1.00 0.00 C ATOM 869 CG GLU A 57 -0.968 -0.520 6.481 1.00 0.00 C ATOM 870 CD GLU A 57 -1.508 0.470 7.499 1.00 0.00 C ATOM 871 OE1 GLU A 57 -2.393 1.201 7.090 1.00 0.00 O ATOM 872 OE2 GLU A 57 -1.003 0.425 8.603 1.00 0.00 O ATOM 0 H GLU A 57 -0.311 -1.530 4.492 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.823 -2.789 4.652 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.890 -1.447 6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.587 -2.594 6.642 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.019 -0.932 6.824 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.774 -0.018 5.533 1.00 0.00 H new ATOM 879 N THR A 58 -3.169 0.500 4.635 1.00 0.00 N ATOM 880 CA THR A 58 -4.107 1.608 4.285 1.00 0.00 C ATOM 881 C THR A 58 -4.391 1.660 2.766 1.00 0.00 C ATOM 882 O THR A 58 -5.264 2.416 2.365 1.00 0.00 O ATOM 883 CB THR A 58 -3.486 2.975 4.833 1.00 0.00 C ATOM 884 OG1 THR A 58 -4.233 4.071 4.291 1.00 0.00 O ATOM 885 CG2 THR A 58 -2.072 3.244 4.334 1.00 0.00 C ATOM 0 H THR A 58 -2.294 0.803 5.063 1.00 0.00 H new ATOM 0 HA THR A 58 -5.075 1.437 4.756 1.00 0.00 H new ATOM 0 HB THR A 58 -3.505 2.886 5.919 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.868 3.736 3.624 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.714 4.188 4.746 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.414 2.436 4.653 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.075 3.301 3.245 1.00 0.00 H new ATOM 893 N TYR A 59 -3.678 0.914 1.949 1.00 0.00 N ATOM 894 CA TYR A 59 -3.996 0.971 0.479 1.00 0.00 C ATOM 895 C TYR A 59 -5.237 0.078 0.257 1.00 0.00 C ATOM 896 O TYR A 59 -5.847 0.114 -0.792 1.00 0.00 O ATOM 897 CB TYR A 59 -2.826 0.424 -0.382 1.00 0.00 C ATOM 898 CG TYR A 59 -1.848 1.536 -0.794 1.00 0.00 C ATOM 899 CD1 TYR A 59 -2.173 2.394 -1.820 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.637 1.693 -0.168 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.301 3.388 -2.211 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.240 2.682 -0.551 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.089 3.537 -1.579 1.00 0.00 C ATOM 904 OH TYR A 59 0.753 4.536 -2.004 1.00 0.00 O ATOM 0 H TYR A 59 -2.918 0.290 2.220 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.169 2.005 0.182 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.290 -0.342 0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -3.226 -0.057 -1.275 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.122 2.287 -2.325 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.367 1.029 0.640 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.571 4.053 -3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.188 2.788 -0.044 1.00 0.00 H new ATOM 0 HH TYR A 59 1.157 4.281 -2.860 1.00 0.00 H new ATOM 914 N CYS A 60 -5.576 -0.713 1.242 1.00 0.00 N ATOM 915 CA CYS A 60 -6.755 -1.625 1.156 1.00 0.00 C ATOM 916 C CYS A 60 -8.138 -1.009 0.863 1.00 0.00 C ATOM 917 O CYS A 60 -8.345 0.184 0.948 1.00 0.00 O ATOM 918 CB CYS A 60 -6.808 -2.382 2.457 1.00 0.00 C ATOM 919 SG CYS A 60 -7.852 -3.846 2.432 1.00 0.00 S ATOM 0 H CYS A 60 -5.070 -0.765 2.126 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.583 -2.239 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.796 -2.679 2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.165 -1.711 3.238 1.00 0.00 H new ATOM 924 N ALA A 61 -9.063 -1.867 0.530 1.00 0.00 N ATOM 925 CA ALA A 61 -10.469 -1.471 0.203 1.00 0.00 C ATOM 926 C ALA A 61 -11.339 -1.129 1.408 1.00 0.00 C ATOM 927 O ALA A 61 -12.546 -1.205 1.332 1.00 0.00 O ATOM 928 CB ALA A 61 -11.146 -2.615 -0.599 1.00 0.00 C ATOM 0 H ALA A 61 -8.896 -2.871 0.468 1.00 0.00 H new ATOM 0 HA ALA A 61 -10.390 -0.552 -0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -12.171 -2.333 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.591 -2.791 -1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.152 -3.525 0.000 1.00 0.00 H new