USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 10 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0133) USER MOD Single : A 11 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.32) USER MOD Single : A 13 LYS NZ :NH3+ 153:sc= -0.139 (180deg=-0.256) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -150:sc= -0.142 (180deg=-0.508) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.546 X(o=-0.55,f=-0.18) USER MOD Single : A 37 LYS NZ :NH3+ -129:sc= 0.206 (180deg=-0.602) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 77:sc= 1.11 USER MOD Single : A 46 LYS NZ :NH3+ -141:sc= -0.258 (180deg=-0.425) USER MOD Single : A 51 THR OG1 : rot 73:sc= 0.969 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.747 4.559 0.804 1.00 0.00 N ATOM 146 CA LEU A 9 4.189 3.217 0.446 1.00 0.00 C ATOM 147 C LEU A 9 4.922 2.553 1.608 1.00 0.00 C ATOM 148 O LEU A 9 4.852 1.337 1.781 1.00 0.00 O ATOM 149 CB LEU A 9 5.095 3.263 -0.784 1.00 0.00 C ATOM 150 CG LEU A 9 6.315 4.175 -0.656 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.549 3.362 -0.306 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.533 4.952 -1.948 1.00 0.00 C ATOM 0 HA LEU A 9 3.304 2.624 0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.438 2.252 -1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.504 3.590 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 9 6.134 4.888 0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.409 4.026 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.389 2.848 0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.735 2.628 -1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.405 5.597 -1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.696 4.254 -2.769 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.654 5.562 -2.159 1.00 0.00 H new ATOM 164 N LYS A 10 5.620 3.359 2.401 1.00 0.00 N ATOM 165 CA LYS A 10 6.359 2.845 3.548 1.00 0.00 C ATOM 166 C LYS A 10 5.438 2.038 4.453 1.00 0.00 C ATOM 167 O LYS A 10 5.826 1.003 4.997 1.00 0.00 O ATOM 168 CB LYS A 10 6.993 3.995 4.334 1.00 0.00 C ATOM 169 CG LYS A 10 8.384 3.681 4.858 1.00 0.00 C ATOM 170 CD LYS A 10 8.848 4.717 5.862 1.00 0.00 C ATOM 171 CE LYS A 10 10.292 4.486 6.279 1.00 0.00 C ATOM 172 NZ LYS A 10 10.450 3.229 7.063 1.00 0.00 N ATOM 0 H LYS A 10 5.689 4.368 2.271 1.00 0.00 H new ATOM 0 HA LYS A 10 7.152 2.192 3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.045 4.876 3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.347 4.249 5.174 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.384 2.696 5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.086 3.640 4.026 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.748 5.713 5.430 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.205 4.685 6.742 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.923 4.442 5.392 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.637 5.331 6.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.435 3.143 7.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.816 3.252 7.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.209 2.414 6.464 1.00 0.00 H new ATOM 186 N GLN A 11 4.210 2.516 4.595 1.00 0.00 N ATOM 187 CA GLN A 11 3.218 1.844 5.418 1.00 0.00 C ATOM 188 C GLN A 11 2.424 0.850 4.585 1.00 0.00 C ATOM 189 O GLN A 11 2.008 -0.199 5.075 1.00 0.00 O ATOM 190 CB GLN A 11 2.281 2.867 6.059 1.00 0.00 C ATOM 191 CG GLN A 11 1.774 2.453 7.432 1.00 0.00 C ATOM 192 CD GLN A 11 0.398 1.817 7.378 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.250 0.661 6.983 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.618 2.575 7.773 1.00 0.00 N ATOM 0 H GLN A 11 3.877 3.370 4.148 1.00 0.00 H new ATOM 0 HA GLN A 11 3.734 1.300 6.209 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.802 3.820 6.146 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.428 3.029 5.400 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.478 1.750 7.878 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.741 3.327 8.082 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.449 3.529 8.093 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.568 2.204 7.756 1.00 0.00 H new ATOM 203 N ALA A 12 2.225 1.185 3.316 1.00 0.00 N ATOM 204 CA ALA A 12 1.495 0.321 2.407 1.00 0.00 C ATOM 205 C ALA A 12 2.186 -1.028 2.284 1.00 0.00 C ATOM 206 O ALA A 12 1.532 -2.069 2.218 1.00 0.00 O ATOM 207 CB ALA A 12 1.359 0.980 1.041 1.00 0.00 C ATOM 0 H ALA A 12 2.561 2.052 2.896 1.00 0.00 H new ATOM 0 HA ALA A 12 0.496 0.159 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.809 0.319 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.821 1.922 1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.350 1.171 0.629 1.00 0.00 H new ATOM 213 N LYS A 13 3.516 -1.008 2.269 1.00 0.00 N ATOM 214 CA LYS A 13 4.287 -2.241 2.169 1.00 0.00 C ATOM 215 C LYS A 13 4.489 -2.855 3.547 1.00 0.00 C ATOM 216 O LYS A 13 4.449 -4.073 3.702 1.00 0.00 O ATOM 217 CB LYS A 13 5.627 -2.010 1.443 1.00 0.00 C ATOM 218 CG LYS A 13 6.810 -1.641 2.334 1.00 0.00 C ATOM 219 CD LYS A 13 7.104 -0.154 2.255 1.00 0.00 C ATOM 220 CE LYS A 13 8.563 0.146 2.558 1.00 0.00 C ATOM 221 NZ LYS A 13 9.289 0.641 1.354 1.00 0.00 N ATOM 0 H LYS A 13 4.078 -0.158 2.324 1.00 0.00 H new ATOM 0 HA LYS A 13 3.720 -2.951 1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.880 -2.915 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.489 -1.217 0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.594 -1.919 3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.690 -2.207 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.856 0.214 1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.468 0.381 2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.624 0.892 3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.049 -0.755 2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.083 1.244 1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.653 -0.168 0.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.639 1.193 0.759 1.00 0.00 H new ATOM 235 N GLU A 14 4.682 -2.005 4.554 1.00 0.00 N ATOM 236 CA GLU A 14 4.863 -2.482 5.922 1.00 0.00 C ATOM 237 C GLU A 14 3.667 -3.336 6.318 1.00 0.00 C ATOM 238 O GLU A 14 3.815 -4.476 6.772 1.00 0.00 O ATOM 239 CB GLU A 14 5.018 -1.307 6.888 1.00 0.00 C ATOM 240 CG GLU A 14 6.454 -0.840 7.056 1.00 0.00 C ATOM 241 CD GLU A 14 7.319 -1.858 7.769 1.00 0.00 C ATOM 242 OE1 GLU A 14 7.834 -2.776 7.096 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.483 -1.741 9.002 1.00 0.00 O ATOM 0 H GLU A 14 4.717 -0.991 4.449 1.00 0.00 H new ATOM 0 HA GLU A 14 5.771 -3.082 5.973 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.413 -0.473 6.532 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.622 -1.594 7.862 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.881 -0.630 6.075 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.465 0.095 7.615 1.00 0.00 H new ATOM 250 N GLU A 15 2.476 -2.790 6.098 1.00 0.00 N ATOM 251 CA GLU A 15 1.248 -3.510 6.386 1.00 0.00 C ATOM 252 C GLU A 15 1.170 -4.725 5.480 1.00 0.00 C ATOM 253 O GLU A 15 0.668 -5.781 5.868 1.00 0.00 O ATOM 254 CB GLU A 15 0.031 -2.617 6.156 1.00 0.00 C ATOM 255 CG GLU A 15 -1.284 -3.280 6.529 1.00 0.00 C ATOM 256 CD GLU A 15 -1.794 -2.843 7.887 1.00 0.00 C ATOM 257 OE1 GLU A 15 -0.988 -2.810 8.841 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.998 -2.532 7.999 1.00 0.00 O ATOM 0 H GLU A 15 2.338 -1.852 5.722 1.00 0.00 H new ATOM 0 HA GLU A 15 1.251 -3.819 7.431 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.146 -1.702 6.738 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.003 -2.325 5.106 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.032 -3.046 5.772 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.155 -4.362 6.525 1.00 0.00 H new ATOM 265 N ALA A 16 1.686 -4.561 4.267 1.00 0.00 N ATOM 266 CA ALA A 16 1.698 -5.633 3.293 1.00 0.00 C ATOM 267 C ALA A 16 2.587 -6.772 3.769 1.00 0.00 C ATOM 268 O ALA A 16 2.255 -7.945 3.600 1.00 0.00 O ATOM 269 CB ALA A 16 2.161 -5.116 1.942 1.00 0.00 C ATOM 0 H ALA A 16 2.102 -3.689 3.939 1.00 0.00 H new ATOM 0 HA ALA A 16 0.683 -6.015 3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.164 -5.934 1.221 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.483 -4.334 1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.168 -4.709 2.034 1.00 0.00 H new ATOM 275 N ILE A 17 3.715 -6.422 4.389 1.00 0.00 N ATOM 276 CA ILE A 17 4.630 -7.428 4.911 1.00 0.00 C ATOM 277 C ILE A 17 3.877 -8.345 5.862 1.00 0.00 C ATOM 278 O ILE A 17 3.922 -9.567 5.735 1.00 0.00 O ATOM 279 CB ILE A 17 5.831 -6.790 5.650 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.708 -6.003 4.673 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.656 -7.857 6.356 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.145 -6.804 3.465 1.00 0.00 C ATOM 0 H ILE A 17 4.012 -5.458 4.539 1.00 0.00 H new ATOM 0 HA ILE A 17 5.024 -7.995 4.067 1.00 0.00 H new ATOM 0 HB ILE A 17 5.441 -6.101 6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.161 -5.123 4.335 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.593 -5.645 5.200 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.495 -7.388 6.869 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.032 -8.378 7.082 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.032 -8.570 5.623 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.763 -6.180 2.819 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.721 -7.670 3.792 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.267 -7.139 2.914 1.00 0.00 H new ATOM 294 N LYS A 18 3.155 -7.737 6.801 1.00 0.00 N ATOM 295 CA LYS A 18 2.363 -8.497 7.757 1.00 0.00 C ATOM 296 C LYS A 18 1.316 -9.328 7.022 1.00 0.00 C ATOM 297 O LYS A 18 0.968 -10.430 7.445 1.00 0.00 O ATOM 298 CB LYS A 18 1.684 -7.557 8.756 1.00 0.00 C ATOM 299 CG LYS A 18 2.650 -6.913 9.738 1.00 0.00 C ATOM 300 CD LYS A 18 2.197 -7.099 11.178 1.00 0.00 C ATOM 301 CE LYS A 18 1.594 -5.822 11.742 1.00 0.00 C ATOM 302 NZ LYS A 18 0.194 -5.618 11.280 1.00 0.00 N ATOM 0 H LYS A 18 3.104 -6.725 6.918 1.00 0.00 H new ATOM 0 HA LYS A 18 3.025 -9.166 8.306 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.160 -6.774 8.207 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.931 -8.114 9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.642 -7.346 9.610 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.736 -5.849 9.518 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.462 -7.903 11.228 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.045 -7.404 11.791 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.615 -5.861 12.831 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.203 -4.969 11.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.181 -4.737 11.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.177 -5.555 10.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.393 -6.419 11.588 1.00 0.00 H new ATOM 316 N GLU A 19 0.824 -8.786 5.909 1.00 0.00 N ATOM 317 CA GLU A 19 -0.176 -9.466 5.093 1.00 0.00 C ATOM 318 C GLU A 19 0.374 -10.780 4.553 1.00 0.00 C ATOM 319 O GLU A 19 -0.243 -11.834 4.713 1.00 0.00 O ATOM 320 CB GLU A 19 -0.605 -8.562 3.931 1.00 0.00 C ATOM 321 CG GLU A 19 -2.021 -8.021 4.054 1.00 0.00 C ATOM 322 CD GLU A 19 -2.196 -7.116 5.258 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.874 -7.553 6.381 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.657 -5.969 5.076 1.00 0.00 O ATOM 0 H GLU A 19 1.105 -7.873 5.552 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.042 -9.684 5.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.088 -7.723 3.862 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.521 -9.122 2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.275 -7.469 3.149 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.720 -8.855 4.126 1.00 0.00 H new ATOM 331 N LEU A 20 1.536 -10.713 3.915 1.00 0.00 N ATOM 332 CA LEU A 20 2.164 -11.904 3.356 1.00 0.00 C ATOM 333 C LEU A 20 2.802 -12.743 4.457 1.00 0.00 C ATOM 334 O LEU A 20 2.806 -13.970 4.389 1.00 0.00 O ATOM 335 CB LEU A 20 3.215 -11.518 2.311 1.00 0.00 C ATOM 336 CG LEU A 20 3.257 -12.413 1.066 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.544 -11.743 -0.101 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.696 -12.744 0.692 1.00 0.00 C ATOM 0 H LEU A 20 2.061 -9.850 3.772 1.00 0.00 H new ATOM 0 HA LEU A 20 1.391 -12.499 2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.030 -10.491 1.995 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.197 -11.534 2.784 1.00 0.00 H new ATOM 0 HG LEU A 20 2.739 -13.344 1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.585 -12.394 -0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.503 -11.559 0.166 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.033 -10.796 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.705 -13.380 -0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.239 -11.822 0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.176 -13.267 1.519 1.00 0.00 H new ATOM 350 N VAL A 21 3.327 -12.075 5.482 1.00 0.00 N ATOM 351 CA VAL A 21 3.952 -12.769 6.600 1.00 0.00 C ATOM 352 C VAL A 21 2.918 -13.601 7.342 1.00 0.00 C ATOM 353 O VAL A 21 3.233 -14.658 7.891 1.00 0.00 O ATOM 354 CB VAL A 21 4.628 -11.785 7.579 1.00 0.00 C ATOM 355 CG1 VAL A 21 5.089 -12.499 8.844 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.800 -11.088 6.905 1.00 0.00 C ATOM 0 H VAL A 21 3.331 -11.058 5.559 1.00 0.00 H new ATOM 0 HA VAL A 21 4.724 -13.421 6.192 1.00 0.00 H new ATOM 0 HB VAL A 21 3.892 -11.034 7.866 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.561 -11.782 9.515 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.230 -12.950 9.341 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.806 -13.277 8.582 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.266 -10.398 7.608 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.531 -11.831 6.587 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.444 -10.535 6.036 1.00 0.00 H new ATOM 366 N ASP A 22 1.680 -13.127 7.343 1.00 0.00 N ATOM 367 CA ASP A 22 0.603 -13.841 8.006 1.00 0.00 C ATOM 368 C ASP A 22 -0.032 -14.842 7.049 1.00 0.00 C ATOM 369 O ASP A 22 -0.431 -15.935 7.454 1.00 0.00 O ATOM 370 CB ASP A 22 -0.451 -12.864 8.530 1.00 0.00 C ATOM 371 CG ASP A 22 -0.116 -12.341 9.914 1.00 0.00 C ATOM 372 OD1 ASP A 22 1.036 -11.905 10.121 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.005 -12.367 10.791 1.00 0.00 O ATOM 0 H ASP A 22 1.399 -12.255 6.894 1.00 0.00 H new ATOM 0 HA ASP A 22 1.020 -14.383 8.855 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.541 -12.025 7.839 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.421 -13.360 8.557 1.00 0.00 H new ATOM 378 N ALA A 23 -0.117 -14.467 5.775 1.00 0.00 N ATOM 379 CA ALA A 23 -0.696 -15.343 4.763 1.00 0.00 C ATOM 380 C ALA A 23 0.300 -16.418 4.325 1.00 0.00 C ATOM 381 O ALA A 23 -0.081 -17.417 3.712 1.00 0.00 O ATOM 382 CB ALA A 23 -1.153 -14.529 3.563 1.00 0.00 C ATOM 0 H ALA A 23 0.206 -13.567 5.421 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.559 -15.843 5.203 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.583 -15.194 2.815 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.904 -13.805 3.879 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.300 -14.003 3.134 1.00 0.00 H new ATOM 388 N GLY A 24 1.576 -16.213 4.658 1.00 0.00 N ATOM 389 CA GLY A 24 2.616 -17.170 4.308 1.00 0.00 C ATOM 390 C GLY A 24 2.484 -17.733 2.900 1.00 0.00 C ATOM 391 O GLY A 24 2.004 -18.853 2.720 1.00 0.00 O ATOM 0 H GLY A 24 1.909 -15.395 5.168 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.589 -16.688 4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.594 -17.993 5.022 1.00 0.00 H new ATOM 395 N ILE A 25 2.921 -16.966 1.903 1.00 0.00 N ATOM 396 CA ILE A 25 2.856 -17.413 0.512 1.00 0.00 C ATOM 397 C ILE A 25 4.070 -16.920 -0.280 1.00 0.00 C ATOM 398 O ILE A 25 5.082 -16.534 0.303 1.00 0.00 O ATOM 399 CB ILE A 25 1.556 -16.958 -0.202 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.562 -16.334 0.782 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.915 -18.137 -0.918 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.845 -14.880 1.088 1.00 0.00 C ATOM 0 H ILE A 25 3.322 -16.037 2.031 1.00 0.00 H new ATOM 0 HA ILE A 25 2.857 -18.503 0.543 1.00 0.00 H new ATOM 0 HB ILE A 25 1.825 -16.194 -0.932 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.445 -16.421 0.373 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.579 -16.902 1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.003 -17.808 -1.416 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.610 -18.535 -1.658 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.672 -18.914 -0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.101 -14.505 1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.839 -14.787 1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.799 -14.299 0.167 1.00 0.00 H new ATOM 414 N ALA A 26 3.965 -16.945 -1.612 1.00 0.00 N ATOM 415 CA ALA A 26 5.055 -16.512 -2.486 1.00 0.00 C ATOM 416 C ALA A 26 5.704 -15.226 -1.987 1.00 0.00 C ATOM 417 O ALA A 26 5.235 -14.128 -2.280 1.00 0.00 O ATOM 418 CB ALA A 26 4.552 -16.320 -3.910 1.00 0.00 C ATOM 0 H ALA A 26 3.132 -17.262 -2.108 1.00 0.00 H new ATOM 0 HA ALA A 26 5.812 -17.296 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.376 -15.998 -4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.151 -17.262 -4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.768 -15.563 -3.920 1.00 0.00 H new ATOM 424 N GLU A 27 6.794 -15.371 -1.240 1.00 0.00 N ATOM 425 CA GLU A 27 7.513 -14.218 -0.711 1.00 0.00 C ATOM 426 C GLU A 27 7.855 -13.239 -1.831 1.00 0.00 C ATOM 427 O GLU A 27 8.001 -12.041 -1.599 1.00 0.00 O ATOM 428 CB GLU A 27 8.788 -14.666 0.008 1.00 0.00 C ATOM 429 CG GLU A 27 8.673 -14.633 1.523 1.00 0.00 C ATOM 430 CD GLU A 27 9.936 -14.132 2.194 1.00 0.00 C ATOM 431 OE1 GLU A 27 10.657 -13.322 1.574 1.00 0.00 O ATOM 432 OE2 GLU A 27 10.208 -14.550 3.338 1.00 0.00 O ATOM 0 H GLU A 27 7.198 -16.273 -0.988 1.00 0.00 H new ATOM 0 HA GLU A 27 6.867 -13.712 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.037 -15.679 -0.308 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.614 -14.025 -0.300 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.837 -13.993 1.806 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.445 -15.634 1.888 1.00 0.00 H new ATOM 439 N LYS A 28 7.966 -13.760 -3.049 1.00 0.00 N ATOM 440 CA LYS A 28 8.273 -12.940 -4.221 1.00 0.00 C ATOM 441 C LYS A 28 7.410 -11.678 -4.226 1.00 0.00 C ATOM 442 O LYS A 28 7.900 -10.564 -4.450 1.00 0.00 O ATOM 443 CB LYS A 28 8.049 -13.765 -5.503 1.00 0.00 C ATOM 444 CG LYS A 28 7.766 -12.947 -6.757 1.00 0.00 C ATOM 445 CD LYS A 28 8.959 -12.936 -7.698 1.00 0.00 C ATOM 446 CE LYS A 28 9.124 -11.583 -8.372 1.00 0.00 C ATOM 447 NZ LYS A 28 9.565 -10.534 -7.411 1.00 0.00 N ATOM 0 H LYS A 28 7.847 -14.752 -3.253 1.00 0.00 H new ATOM 0 HA LYS A 28 9.318 -12.633 -4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.932 -14.379 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.215 -14.447 -5.337 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.899 -13.359 -7.273 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.514 -11.924 -6.476 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.864 -13.180 -7.142 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.833 -13.709 -8.456 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.852 -11.666 -9.179 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.178 -11.286 -8.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.198 -9.609 -7.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.201 -10.757 -6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.604 -10.502 -7.385 1.00 0.00 H new ATOM 461 N TYR A 29 6.120 -11.857 -3.967 1.00 0.00 N ATOM 462 CA TYR A 29 5.200 -10.734 -3.936 1.00 0.00 C ATOM 463 C TYR A 29 5.591 -9.768 -2.824 1.00 0.00 C ATOM 464 O TYR A 29 5.417 -8.553 -2.943 1.00 0.00 O ATOM 465 CB TYR A 29 3.766 -11.219 -3.754 1.00 0.00 C ATOM 466 CG TYR A 29 3.002 -11.332 -5.054 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.015 -12.511 -5.790 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.269 -10.259 -5.547 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.318 -12.617 -6.979 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.569 -10.359 -6.734 1.00 0.00 C ATOM 471 CZ TYR A 29 1.596 -11.539 -7.446 1.00 0.00 C ATOM 472 OH TYR A 29 0.901 -11.642 -8.629 1.00 0.00 O ATOM 0 H TYR A 29 5.693 -12.764 -3.777 1.00 0.00 H new ATOM 0 HA TYR A 29 5.258 -10.207 -4.889 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.779 -12.192 -3.263 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.240 -10.533 -3.090 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.579 -13.358 -5.427 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.246 -9.332 -4.993 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.339 -13.540 -7.540 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.003 -9.516 -7.102 1.00 0.00 H new ATOM 0 HH TYR A 29 0.445 -10.795 -8.815 1.00 0.00 H new ATOM 482 N ILE A 30 6.151 -10.313 -1.749 1.00 0.00 N ATOM 483 CA ILE A 30 6.599 -9.496 -0.634 1.00 0.00 C ATOM 484 C ILE A 30 7.676 -8.523 -1.110 1.00 0.00 C ATOM 485 O ILE A 30 7.860 -7.452 -0.535 1.00 0.00 O ATOM 486 CB ILE A 30 7.136 -10.366 0.532 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.640 -9.817 1.871 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.660 -10.446 0.525 1.00 0.00 C ATOM 489 CD1 ILE A 30 7.026 -10.677 3.056 1.00 0.00 C ATOM 0 H ILE A 30 6.304 -11.314 -1.629 1.00 0.00 H new ATOM 0 HA ILE A 30 5.743 -8.936 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 30 6.754 -11.377 0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.041 -8.814 2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.554 -9.725 1.837 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.996 -11.064 1.357 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.997 -10.887 -0.413 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.077 -9.444 0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.642 -10.228 3.972 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.603 -11.674 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.112 -10.749 3.115 1.00 0.00 H new ATOM 501 N LYS A 31 8.383 -8.912 -2.171 1.00 0.00 N ATOM 502 CA LYS A 31 9.435 -8.082 -2.733 1.00 0.00 C ATOM 503 C LYS A 31 8.846 -6.938 -3.551 1.00 0.00 C ATOM 504 O LYS A 31 9.368 -5.823 -3.522 1.00 0.00 O ATOM 505 CB LYS A 31 10.384 -8.919 -3.599 1.00 0.00 C ATOM 506 CG LYS A 31 11.464 -8.097 -4.288 1.00 0.00 C ATOM 507 CD LYS A 31 12.822 -8.296 -3.634 1.00 0.00 C ATOM 508 CE LYS A 31 12.906 -7.580 -2.296 1.00 0.00 C ATOM 509 NZ LYS A 31 14.315 -7.352 -1.875 1.00 0.00 N ATOM 0 H LYS A 31 8.242 -9.799 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 31 10.004 -7.657 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.858 -9.677 -2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.803 -9.446 -4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.521 -8.379 -5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.195 -7.041 -4.255 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.005 -9.361 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.604 -7.925 -4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.388 -6.623 -2.363 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.391 -8.168 -1.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.328 -6.861 -0.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.803 -8.266 -1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.800 -6.769 -2.587 1.00 0.00 H new ATOM 523 N LEU A 32 7.755 -7.200 -4.276 1.00 0.00 N ATOM 524 CA LEU A 32 7.133 -6.139 -5.077 1.00 0.00 C ATOM 525 C LEU A 32 6.676 -5.005 -4.171 1.00 0.00 C ATOM 526 O LEU A 32 6.695 -3.836 -4.560 1.00 0.00 O ATOM 527 CB LEU A 32 5.945 -6.639 -5.916 1.00 0.00 C ATOM 528 CG LEU A 32 5.718 -8.145 -5.930 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.420 -8.486 -6.645 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.892 -8.862 -6.581 1.00 0.00 C ATOM 0 H LEU A 32 7.294 -8.109 -4.327 1.00 0.00 H new ATOM 0 HA LEU A 32 7.892 -5.785 -5.774 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.039 -6.159 -5.546 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.086 -6.304 -6.944 1.00 0.00 H new ATOM 0 HG LEU A 32 5.640 -8.486 -4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.277 -9.567 -6.644 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.585 -8.009 -6.131 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.466 -8.127 -7.673 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.708 -9.936 -6.580 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.007 -8.514 -7.608 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.803 -8.649 -6.022 1.00 0.00 H new ATOM 542 N ILE A 33 6.278 -5.357 -2.953 1.00 0.00 N ATOM 543 CA ILE A 33 5.828 -4.365 -1.980 1.00 0.00 C ATOM 544 C ILE A 33 6.983 -3.890 -1.111 1.00 0.00 C ATOM 545 O ILE A 33 7.153 -2.692 -0.884 1.00 0.00 O ATOM 546 CB ILE A 33 4.717 -4.906 -1.062 1.00 0.00 C ATOM 547 CG1 ILE A 33 4.989 -6.360 -0.686 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.355 -4.762 -1.723 1.00 0.00 C ATOM 549 CD1 ILE A 33 3.997 -6.911 0.298 1.00 0.00 C ATOM 0 H ILE A 33 6.257 -6.319 -2.615 1.00 0.00 H new ATOM 0 HA ILE A 33 5.428 -3.533 -2.560 1.00 0.00 H new ATOM 0 HB ILE A 33 4.712 -4.315 -0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.974 -6.971 -1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.991 -6.438 -0.265 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.584 -5.150 -1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.160 -3.710 -1.929 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.343 -5.323 -2.658 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.246 -7.948 0.524 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.029 -6.322 1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.995 -6.863 -0.130 1.00 0.00 H new ATOM 561 N ALA A 34 7.776 -4.840 -0.625 1.00 0.00 N ATOM 562 CA ALA A 34 8.913 -4.518 0.225 1.00 0.00 C ATOM 563 C ALA A 34 9.892 -3.602 -0.501 1.00 0.00 C ATOM 564 O ALA A 34 10.583 -2.796 0.122 1.00 0.00 O ATOM 565 CB ALA A 34 9.616 -5.789 0.681 1.00 0.00 C ATOM 0 H ALA A 34 7.651 -5.836 -0.806 1.00 0.00 H new ATOM 0 HA ALA A 34 8.540 -3.992 1.104 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.463 -5.529 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.918 -6.409 1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.971 -6.341 -0.189 1.00 0.00 H new ATOM 571 N ASN A 35 9.943 -3.731 -1.823 1.00 0.00 N ATOM 572 CA ASN A 35 10.833 -2.916 -2.639 1.00 0.00 C ATOM 573 C ASN A 35 10.166 -1.595 -3.026 1.00 0.00 C ATOM 574 O ASN A 35 10.833 -0.664 -3.478 1.00 0.00 O ATOM 575 CB ASN A 35 11.260 -3.691 -3.890 1.00 0.00 C ATOM 576 CG ASN A 35 12.059 -2.843 -4.861 1.00 0.00 C ATOM 577 OD1 ASN A 35 13.288 -2.785 -4.789 1.00 0.00 O ATOM 578 ND2 ASN A 35 11.366 -2.178 -5.778 1.00 0.00 N ATOM 0 H ASN A 35 9.377 -4.394 -2.352 1.00 0.00 H new ATOM 0 HA ASN A 35 11.721 -2.683 -2.051 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.856 -4.553 -3.592 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.373 -4.075 -4.394 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.851 -1.592 -6.457 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.349 -2.254 -5.803 1.00 0.00 H new ATOM 585 N ALA A 36 8.849 -1.518 -2.844 1.00 0.00 N ATOM 586 CA ALA A 36 8.101 -0.309 -3.172 1.00 0.00 C ATOM 587 C ALA A 36 8.284 0.071 -4.647 1.00 0.00 C ATOM 588 O ALA A 36 8.139 -0.780 -5.525 1.00 0.00 O ATOM 589 CB ALA A 36 8.526 0.825 -2.248 1.00 0.00 C ATOM 0 H ALA A 36 8.280 -2.278 -2.472 1.00 0.00 H new ATOM 0 HA ALA A 36 7.039 -0.500 -3.020 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.965 1.726 -2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.325 0.546 -1.214 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.592 1.015 -2.372 1.00 0.00 H new ATOM 595 N LYS A 37 8.592 1.349 -4.917 1.00 0.00 N ATOM 596 CA LYS A 37 8.788 1.843 -6.284 1.00 0.00 C ATOM 597 C LYS A 37 7.455 2.233 -6.926 1.00 0.00 C ATOM 598 O LYS A 37 7.424 2.988 -7.899 1.00 0.00 O ATOM 599 CB LYS A 37 9.517 0.809 -7.156 1.00 0.00 C ATOM 600 CG LYS A 37 10.733 1.370 -7.875 1.00 0.00 C ATOM 601 CD LYS A 37 10.336 2.287 -9.023 1.00 0.00 C ATOM 602 CE LYS A 37 10.992 3.652 -8.899 1.00 0.00 C ATOM 603 NZ LYS A 37 10.132 4.616 -8.160 1.00 0.00 N ATOM 0 H LYS A 37 8.711 2.063 -4.198 1.00 0.00 H new ATOM 0 HA LYS A 37 9.414 2.733 -6.219 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.829 -0.027 -6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.820 0.412 -7.894 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.352 1.921 -7.167 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.340 0.549 -8.258 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.622 1.830 -9.970 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.252 2.403 -9.039 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.948 3.550 -8.385 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.205 4.044 -9.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.039 5.492 -8.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.191 4.199 -8.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.564 4.832 -7.239 1.00 0.00 H new ATOM 617 N THR A 38 6.358 1.725 -6.373 1.00 0.00 N ATOM 618 CA THR A 38 5.029 2.027 -6.885 1.00 0.00 C ATOM 619 C THR A 38 4.018 2.052 -5.742 1.00 0.00 C ATOM 620 O THR A 38 3.271 1.095 -5.543 1.00 0.00 O ATOM 621 CB THR A 38 4.612 0.994 -7.935 1.00 0.00 C ATOM 622 OG1 THR A 38 5.370 -0.195 -7.796 1.00 0.00 O ATOM 623 CG2 THR A 38 4.783 1.484 -9.356 1.00 0.00 C ATOM 0 H THR A 38 6.365 1.100 -5.567 1.00 0.00 H new ATOM 0 HA THR A 38 5.054 3.010 -7.356 1.00 0.00 H new ATOM 0 HB THR A 38 3.553 0.810 -7.756 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.088 -0.844 -8.474 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.470 0.704 -10.050 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.172 2.374 -9.510 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.830 1.728 -9.533 1.00 0.00 H new ATOM 631 N VAL A 39 4.016 3.149 -4.987 1.00 0.00 N ATOM 632 CA VAL A 39 3.106 3.304 -3.845 1.00 0.00 C ATOM 633 C VAL A 39 1.707 2.772 -4.153 1.00 0.00 C ATOM 634 O VAL A 39 1.149 1.995 -3.375 1.00 0.00 O ATOM 635 CB VAL A 39 3.007 4.776 -3.396 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.400 5.639 -4.493 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.202 4.886 -2.108 1.00 0.00 C ATOM 0 H VAL A 39 4.633 3.946 -5.143 1.00 0.00 H new ATOM 0 HA VAL A 39 3.531 2.713 -3.033 1.00 0.00 H new ATOM 0 HB VAL A 39 4.015 5.144 -3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.341 6.673 -4.152 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.024 5.586 -5.385 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.399 5.277 -4.729 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.142 5.931 -1.805 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.197 4.497 -2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.690 4.308 -1.323 1.00 0.00 H new ATOM 647 N GLU A 40 1.145 3.175 -5.290 1.00 0.00 N ATOM 648 CA GLU A 40 -0.182 2.710 -5.676 1.00 0.00 C ATOM 649 C GLU A 40 -0.184 1.191 -5.786 1.00 0.00 C ATOM 650 O GLU A 40 -1.108 0.525 -5.320 1.00 0.00 O ATOM 651 CB GLU A 40 -0.622 3.348 -6.999 1.00 0.00 C ATOM 652 CG GLU A 40 -1.830 4.256 -6.856 1.00 0.00 C ATOM 653 CD GLU A 40 -1.806 5.411 -7.837 1.00 0.00 C ATOM 654 OE1 GLU A 40 -1.194 6.454 -7.519 1.00 0.00 O ATOM 655 OE2 GLU A 40 -2.403 5.274 -8.925 1.00 0.00 O ATOM 0 H GLU A 40 1.583 3.815 -5.953 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.894 3.011 -4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.208 3.922 -7.411 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.852 2.560 -7.716 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.739 3.673 -7.008 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.868 4.647 -5.839 1.00 0.00 H new ATOM 662 N GLY A 41 0.872 0.648 -6.385 1.00 0.00 N ATOM 663 CA GLY A 41 0.981 -0.790 -6.518 1.00 0.00 C ATOM 664 C GLY A 41 1.209 -1.467 -5.183 1.00 0.00 C ATOM 665 O GLY A 41 0.542 -2.444 -4.863 1.00 0.00 O ATOM 0 H GLY A 41 1.650 1.177 -6.778 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.071 -1.182 -6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.803 -1.031 -7.192 1.00 0.00 H new ATOM 669 N VAL A 42 2.144 -0.941 -4.392 1.00 0.00 N ATOM 670 CA VAL A 42 2.440 -1.501 -3.076 1.00 0.00 C ATOM 671 C VAL A 42 1.149 -1.841 -2.336 1.00 0.00 C ATOM 672 O VAL A 42 1.037 -2.891 -1.698 1.00 0.00 O ATOM 673 CB VAL A 42 3.267 -0.518 -2.225 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.740 -1.188 -0.947 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.449 0.013 -3.025 1.00 0.00 C ATOM 0 H VAL A 42 2.708 -0.129 -4.640 1.00 0.00 H new ATOM 0 HA VAL A 42 3.022 -2.409 -3.231 1.00 0.00 H new ATOM 0 HB VAL A 42 2.631 0.325 -1.953 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.322 -0.479 -0.359 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.877 -1.518 -0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.360 -2.049 -1.196 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.023 0.706 -2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.087 -0.818 -3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.085 0.532 -3.912 1.00 0.00 H new ATOM 685 N TRP A 43 0.170 -0.948 -2.441 1.00 0.00 N ATOM 686 CA TRP A 43 -1.120 -1.147 -1.796 1.00 0.00 C ATOM 687 C TRP A 43 -1.983 -2.128 -2.589 1.00 0.00 C ATOM 688 O TRP A 43 -2.778 -2.871 -2.012 1.00 0.00 O ATOM 689 CB TRP A 43 -1.854 0.187 -1.642 1.00 0.00 C ATOM 690 CG TRP A 43 -3.058 0.101 -0.754 1.00 0.00 C ATOM 691 CD1 TRP A 43 -4.324 -0.252 -1.122 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.108 0.374 0.652 1.00 0.00 C ATOM 693 NE1 TRP A 43 -5.159 -0.214 -0.031 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.436 0.167 1.069 1.00 0.00 C ATOM 695 CE3 TRP A 43 -2.160 0.774 1.597 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -4.838 0.345 2.391 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -2.559 0.949 2.908 1.00 0.00 C ATOM 698 CH2 TRP A 43 -3.888 0.735 3.295 1.00 0.00 C ATOM 0 H TRP A 43 0.247 -0.078 -2.968 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.938 -1.568 -0.807 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.165 0.929 -1.238 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.161 0.541 -2.626 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.625 -0.522 -2.123 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.155 -0.434 -0.039 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.133 0.943 1.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.862 0.181 2.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.834 1.256 3.647 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -4.168 0.881 4.328 1.00 0.00 H new ATOM 709 N THR A 44 -1.825 -2.132 -3.912 1.00 0.00 N ATOM 710 CA THR A 44 -2.602 -3.032 -4.762 1.00 0.00 C ATOM 711 C THR A 44 -2.030 -4.445 -4.728 1.00 0.00 C ATOM 712 O THR A 44 -2.761 -5.420 -4.556 1.00 0.00 O ATOM 713 CB THR A 44 -2.643 -2.520 -6.203 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.720 -1.106 -6.230 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.814 -3.058 -6.997 1.00 0.00 C ATOM 0 H THR A 44 -1.173 -1.529 -4.414 1.00 0.00 H new ATOM 0 HA THR A 44 -3.619 -3.059 -4.371 1.00 0.00 H new ATOM 0 HB THR A 44 -1.720 -2.875 -6.662 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.839 -0.727 -6.028 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.783 -2.655 -8.009 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.757 -4.146 -7.037 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.746 -2.761 -6.517 1.00 0.00 H new ATOM 723 N LEU A 45 -0.716 -4.545 -4.885 1.00 0.00 N ATOM 724 CA LEU A 45 -0.034 -5.830 -4.864 1.00 0.00 C ATOM 725 C LEU A 45 -0.288 -6.538 -3.544 1.00 0.00 C ATOM 726 O LEU A 45 -0.408 -7.760 -3.496 1.00 0.00 O ATOM 727 CB LEU A 45 1.471 -5.641 -5.070 1.00 0.00 C ATOM 728 CG LEU A 45 1.919 -5.538 -6.529 1.00 0.00 C ATOM 729 CD1 LEU A 45 1.411 -6.726 -7.332 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.446 -4.230 -7.144 1.00 0.00 C ATOM 0 H LEU A 45 -0.099 -3.745 -5.029 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.426 -6.441 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.783 -4.738 -4.546 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.993 -6.476 -4.604 1.00 0.00 H new ATOM 0 HG LEU A 45 3.009 -5.552 -6.554 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.741 -6.633 -8.367 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.806 -7.648 -6.907 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.322 -6.749 -7.299 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.775 -4.176 -8.182 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.358 -4.182 -7.105 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.866 -3.393 -6.586 1.00 0.00 H new ATOM 741 N LYS A 46 -0.376 -5.753 -2.477 1.00 0.00 N ATOM 742 CA LYS A 46 -0.628 -6.294 -1.148 1.00 0.00 C ATOM 743 C LYS A 46 -2.041 -6.861 -1.064 1.00 0.00 C ATOM 744 O LYS A 46 -2.234 -8.046 -0.800 1.00 0.00 O ATOM 745 CB LYS A 46 -0.431 -5.195 -0.098 1.00 0.00 C ATOM 746 CG LYS A 46 -1.027 -5.524 1.264 1.00 0.00 C ATOM 747 CD LYS A 46 -0.988 -4.321 2.194 1.00 0.00 C ATOM 748 CE LYS A 46 -2.336 -3.618 2.253 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.643 -2.900 0.984 1.00 0.00 N ATOM 0 H LYS A 46 -0.276 -4.738 -2.507 1.00 0.00 H new ATOM 0 HA LYS A 46 0.077 -7.102 -0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.636 -5.007 0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.879 -4.272 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.058 -5.857 1.141 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.477 -6.351 1.713 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.700 -4.643 3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.226 -3.621 1.853 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.119 -4.349 2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.340 -2.910 3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.105 -1.994 1.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.760 -2.723 0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.278 -3.481 0.401 1.00 0.00 H new ATOM 763 N ASP A 47 -3.027 -6.003 -1.292 1.00 0.00 N ATOM 764 CA ASP A 47 -4.422 -6.421 -1.246 1.00 0.00 C ATOM 765 C ASP A 47 -4.678 -7.527 -2.263 1.00 0.00 C ATOM 766 O ASP A 47 -5.518 -8.403 -2.052 1.00 0.00 O ATOM 767 CB ASP A 47 -5.343 -5.230 -1.521 1.00 0.00 C ATOM 768 CG ASP A 47 -6.058 -4.753 -0.271 1.00 0.00 C ATOM 769 OD1 ASP A 47 -6.820 -5.548 0.318 1.00 0.00 O ATOM 770 OD2 ASP A 47 -5.854 -3.585 0.120 1.00 0.00 O ATOM 0 H ASP A 47 -2.887 -5.016 -1.510 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.635 -6.806 -0.249 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.758 -4.410 -1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.080 -5.510 -2.274 1.00 0.00 H new ATOM 775 N GLU A 48 -3.942 -7.481 -3.369 1.00 0.00 N ATOM 776 CA GLU A 48 -4.081 -8.475 -4.423 1.00 0.00 C ATOM 777 C GLU A 48 -3.384 -9.778 -4.043 1.00 0.00 C ATOM 778 O GLU A 48 -3.995 -10.851 -4.077 1.00 0.00 O ATOM 779 CB GLU A 48 -3.504 -7.941 -5.736 1.00 0.00 C ATOM 780 CG GLU A 48 -3.963 -8.712 -6.962 1.00 0.00 C ATOM 781 CD GLU A 48 -4.185 -7.817 -8.165 1.00 0.00 C ATOM 782 OE1 GLU A 48 -5.212 -7.108 -8.197 1.00 0.00 O ATOM 783 OE2 GLU A 48 -3.329 -7.827 -9.076 1.00 0.00 O ATOM 0 H GLU A 48 -3.242 -6.763 -3.557 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.144 -8.678 -4.555 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.788 -6.895 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.416 -7.973 -5.684 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.219 -9.469 -7.210 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.889 -9.238 -6.730 1.00 0.00 H new ATOM 790 N ILE A 49 -2.105 -9.689 -3.680 1.00 0.00 N ATOM 791 CA ILE A 49 -1.354 -10.879 -3.305 1.00 0.00 C ATOM 792 C ILE A 49 -2.027 -11.615 -2.158 1.00 0.00 C ATOM 793 O ILE A 49 -1.845 -12.817 -2.001 1.00 0.00 O ATOM 794 CB ILE A 49 0.115 -10.587 -2.932 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.843 -11.908 -2.683 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.215 -9.683 -1.714 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.763 -12.868 -3.851 1.00 0.00 C ATOM 0 H ILE A 49 -1.576 -8.818 -3.639 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.346 -11.508 -4.195 1.00 0.00 H new ATOM 0 HB ILE A 49 0.586 -10.060 -3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.890 -11.701 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.420 -12.386 -1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.264 -9.500 -1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.281 -8.735 -1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.266 -10.165 -0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.300 -13.784 -3.606 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.281 -13.104 -4.057 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.212 -12.408 -4.731 1.00 0.00 H new ATOM 809 N LEU A 50 -2.820 -10.906 -1.368 1.00 0.00 N ATOM 810 CA LEU A 50 -3.524 -11.539 -0.265 1.00 0.00 C ATOM 811 C LEU A 50 -4.759 -12.244 -0.803 1.00 0.00 C ATOM 812 O LEU A 50 -5.125 -13.324 -0.343 1.00 0.00 O ATOM 813 CB LEU A 50 -3.909 -10.516 0.803 1.00 0.00 C ATOM 814 CG LEU A 50 -3.746 -11.005 2.241 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.281 -10.980 2.636 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.577 -10.157 3.191 1.00 0.00 C ATOM 0 H LEU A 50 -2.990 -9.905 -1.468 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.865 -12.268 0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.301 -9.622 0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.947 -10.222 0.649 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.105 -12.032 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.175 -11.330 3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.714 -11.630 1.970 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.901 -9.961 2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.448 -10.520 4.211 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.251 -9.119 3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.629 -10.223 2.913 1.00 0.00 H new ATOM 828 N THR A 51 -5.385 -11.627 -1.802 1.00 0.00 N ATOM 829 CA THR A 51 -6.568 -12.200 -2.432 1.00 0.00 C ATOM 830 C THR A 51 -6.263 -13.596 -2.983 1.00 0.00 C ATOM 831 O THR A 51 -7.166 -14.420 -3.133 1.00 0.00 O ATOM 832 CB THR A 51 -7.064 -11.286 -3.557 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.587 -10.081 -3.026 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.140 -11.914 -4.418 1.00 0.00 C ATOM 0 H THR A 51 -5.092 -10.731 -2.191 1.00 0.00 H new ATOM 0 HA THR A 51 -7.350 -12.289 -1.678 1.00 0.00 H new ATOM 0 HB THR A 51 -6.190 -11.100 -4.182 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.851 -9.516 -2.711 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.443 -11.210 -5.193 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.751 -12.820 -4.883 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.001 -12.164 -3.799 1.00 0.00 H new ATOM 842 N PHE A 52 -4.989 -13.857 -3.279 1.00 0.00 N ATOM 843 CA PHE A 52 -4.578 -15.157 -3.804 1.00 0.00 C ATOM 844 C PHE A 52 -4.282 -16.141 -2.667 1.00 0.00 C ATOM 845 O PHE A 52 -3.662 -17.182 -2.880 1.00 0.00 O ATOM 846 CB PHE A 52 -3.367 -14.981 -4.747 1.00 0.00 C ATOM 847 CG PHE A 52 -2.049 -15.528 -4.248 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.617 -15.292 -2.952 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.231 -16.259 -5.097 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.400 -15.776 -2.510 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.012 -16.743 -4.662 1.00 0.00 C ATOM 852 CZ PHE A 52 0.404 -16.500 -3.367 1.00 0.00 C ATOM 0 H PHE A 52 -4.228 -13.188 -3.164 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.398 -15.583 -4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.600 -15.461 -5.697 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.242 -13.917 -4.950 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.240 -14.722 -2.278 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.551 -16.452 -6.110 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.079 -15.588 -1.496 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.615 -17.311 -5.334 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.357 -16.876 -3.026 1.00 0.00 H new