USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -134:sc= -0.264 (180deg=-0.86) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= -0.0286 (180deg=-0.254) USER MOD Single : A 35 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.16) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc=-0.00468 USER MOD Single : A 44 THR OG1 : rot 80:sc= 1.1 USER MOD Single : A 46 LYS NZ :NH3+ -115:sc= -0.17 (180deg=-2.32!) USER MOD Single : A 51 THR OG1 : rot 68:sc= 0.973 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.941 4.790 0.821 1.00 0.00 N ATOM 146 CA LEU A 9 4.203 3.408 0.433 1.00 0.00 C ATOM 147 C LEU A 9 4.941 2.660 1.538 1.00 0.00 C ATOM 148 O LEU A 9 4.756 1.458 1.719 1.00 0.00 O ATOM 149 CB LEU A 9 5.019 3.361 -0.858 1.00 0.00 C ATOM 150 CG LEU A 9 6.345 4.119 -0.815 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.474 3.180 -0.432 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.623 4.778 -2.158 1.00 0.00 C ATOM 0 HA LEU A 9 3.243 2.920 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.222 2.319 -1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.413 3.767 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 9 6.277 4.902 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.413 3.732 -0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.275 2.754 0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.546 2.378 -1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.571 5.314 -2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.676 4.014 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.821 5.478 -2.392 1.00 0.00 H new ATOM 164 N LYS A 10 5.779 3.384 2.275 1.00 0.00 N ATOM 165 CA LYS A 10 6.549 2.795 3.363 1.00 0.00 C ATOM 166 C LYS A 10 5.640 2.019 4.309 1.00 0.00 C ATOM 167 O LYS A 10 6.005 0.955 4.805 1.00 0.00 O ATOM 168 CB LYS A 10 7.295 3.885 4.136 1.00 0.00 C ATOM 169 CG LYS A 10 8.457 3.357 4.962 1.00 0.00 C ATOM 170 CD LYS A 10 8.006 2.934 6.349 1.00 0.00 C ATOM 171 CE LYS A 10 8.763 1.709 6.832 1.00 0.00 C ATOM 172 NZ LYS A 10 9.053 1.773 8.286 1.00 0.00 N ATOM 0 H LYS A 10 5.941 4.381 2.137 1.00 0.00 H new ATOM 0 HA LYS A 10 7.274 2.104 2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.669 4.628 3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.594 4.396 4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.912 2.508 4.451 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.224 4.127 5.047 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.158 3.756 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.937 2.720 6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.179 0.814 6.618 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.698 1.619 6.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.570 0.918 8.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.632 2.613 8.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.160 1.833 8.816 1.00 0.00 H new ATOM 186 N GLN A 11 4.452 2.560 4.544 1.00 0.00 N ATOM 187 CA GLN A 11 3.483 1.922 5.422 1.00 0.00 C ATOM 188 C GLN A 11 2.607 0.950 4.644 1.00 0.00 C ATOM 189 O GLN A 11 2.129 -0.046 5.187 1.00 0.00 O ATOM 190 CB GLN A 11 2.619 2.979 6.111 1.00 0.00 C ATOM 191 CG GLN A 11 2.537 2.805 7.613 1.00 0.00 C ATOM 192 CD GLN A 11 3.264 3.907 8.367 1.00 0.00 C ATOM 193 OE1 GLN A 11 2.639 4.763 8.993 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.589 3.886 8.308 1.00 0.00 N ATOM 0 H GLN A 11 4.137 3.441 4.138 1.00 0.00 H new ATOM 0 HA GLN A 11 4.026 1.360 6.182 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.021 3.967 5.889 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.613 2.943 5.693 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.490 2.790 7.917 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.962 1.840 7.888 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.064 3.157 7.777 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.133 4.599 8.794 1.00 0.00 H new ATOM 203 N ALA A 12 2.407 1.239 3.365 1.00 0.00 N ATOM 204 CA ALA A 12 1.599 0.384 2.511 1.00 0.00 C ATOM 205 C ALA A 12 2.246 -0.985 2.376 1.00 0.00 C ATOM 206 O ALA A 12 1.560 -2.008 2.340 1.00 0.00 O ATOM 207 CB ALA A 12 1.410 1.024 1.144 1.00 0.00 C ATOM 0 H ALA A 12 2.794 2.059 2.898 1.00 0.00 H new ATOM 0 HA ALA A 12 0.618 0.260 2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.803 0.371 0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.909 1.985 1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.382 1.175 0.675 1.00 0.00 H new ATOM 213 N LYS A 13 3.574 -1.000 2.314 1.00 0.00 N ATOM 214 CA LYS A 13 4.311 -2.251 2.194 1.00 0.00 C ATOM 215 C LYS A 13 4.548 -2.872 3.566 1.00 0.00 C ATOM 216 O LYS A 13 4.470 -4.088 3.720 1.00 0.00 O ATOM 217 CB LYS A 13 5.626 -2.049 1.418 1.00 0.00 C ATOM 218 CG LYS A 13 6.855 -1.722 2.263 1.00 0.00 C ATOM 219 CD LYS A 13 7.207 -0.249 2.153 1.00 0.00 C ATOM 220 CE LYS A 13 8.605 0.031 2.681 1.00 0.00 C ATOM 221 NZ LYS A 13 9.308 1.063 1.868 1.00 0.00 N ATOM 0 H LYS A 13 4.158 -0.164 2.345 1.00 0.00 H new ATOM 0 HA LYS A 13 3.706 -2.951 1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.832 -2.955 0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.480 -1.245 0.697 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.664 -1.978 3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.699 -2.328 1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.141 0.065 1.111 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.481 0.342 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.542 0.365 3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.186 -0.891 2.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.277 0.744 1.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.796 1.209 0.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.342 1.958 2.397 1.00 0.00 H new ATOM 235 N GLU A 14 4.818 -2.036 4.571 1.00 0.00 N ATOM 236 CA GLU A 14 5.040 -2.536 5.924 1.00 0.00 C ATOM 237 C GLU A 14 3.823 -3.341 6.372 1.00 0.00 C ATOM 238 O GLU A 14 3.947 -4.463 6.872 1.00 0.00 O ATOM 239 CB GLU A 14 5.343 -1.378 6.893 1.00 0.00 C ATOM 240 CG GLU A 14 4.130 -0.801 7.613 1.00 0.00 C ATOM 241 CD GLU A 14 3.676 -1.656 8.781 1.00 0.00 C ATOM 242 OE1 GLU A 14 4.437 -1.771 9.760 1.00 0.00 O ATOM 243 OE2 GLU A 14 2.562 -2.214 8.711 1.00 0.00 O ATOM 0 H GLU A 14 4.887 -1.023 4.473 1.00 0.00 H new ATOM 0 HA GLU A 14 5.911 -3.192 5.929 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.057 -1.727 7.639 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.830 -0.577 6.336 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.369 0.200 7.973 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.308 -0.697 6.904 1.00 0.00 H new ATOM 250 N GLU A 15 2.644 -2.773 6.145 1.00 0.00 N ATOM 251 CA GLU A 15 1.403 -3.446 6.480 1.00 0.00 C ATOM 252 C GLU A 15 1.252 -4.665 5.590 1.00 0.00 C ATOM 253 O GLU A 15 0.758 -5.710 6.015 1.00 0.00 O ATOM 254 CB GLU A 15 0.212 -2.513 6.277 1.00 0.00 C ATOM 255 CG GLU A 15 -1.121 -3.149 6.641 1.00 0.00 C ATOM 256 CD GLU A 15 -1.558 -2.816 8.054 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.124 -1.769 8.580 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.333 -3.604 8.637 1.00 0.00 O ATOM 0 H GLU A 15 2.526 -1.849 5.730 1.00 0.00 H new ATOM 0 HA GLU A 15 1.430 -3.745 7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.355 -1.616 6.880 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.182 -2.195 5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.884 -2.812 5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.045 -4.231 6.533 1.00 0.00 H new ATOM 265 N ALA A 16 1.699 -4.516 4.348 1.00 0.00 N ATOM 266 CA ALA A 16 1.636 -5.595 3.385 1.00 0.00 C ATOM 267 C ALA A 16 2.515 -6.751 3.834 1.00 0.00 C ATOM 268 O ALA A 16 2.134 -7.916 3.713 1.00 0.00 O ATOM 269 CB ALA A 16 2.051 -5.105 2.009 1.00 0.00 C ATOM 0 H ALA A 16 2.109 -3.654 3.989 1.00 0.00 H new ATOM 0 HA ALA A 16 0.607 -5.949 3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.998 -5.929 1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.381 -4.306 1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.073 -4.727 2.050 1.00 0.00 H new ATOM 275 N ILE A 17 3.685 -6.424 4.381 1.00 0.00 N ATOM 276 CA ILE A 17 4.596 -7.446 4.876 1.00 0.00 C ATOM 277 C ILE A 17 3.855 -8.331 5.866 1.00 0.00 C ATOM 278 O ILE A 17 3.906 -9.557 5.783 1.00 0.00 O ATOM 279 CB ILE A 17 5.838 -6.827 5.557 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.718 -6.122 4.522 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.639 -7.893 6.296 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.385 -7.065 3.545 1.00 0.00 C ATOM 0 H ILE A 17 4.019 -5.467 4.491 1.00 0.00 H new ATOM 0 HA ILE A 17 4.946 -8.034 4.027 1.00 0.00 H new ATOM 0 HB ILE A 17 5.496 -6.091 6.285 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.109 -5.409 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.486 -5.549 5.042 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.508 -7.434 6.767 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.013 -8.354 7.060 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.969 -8.655 5.590 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.991 -6.493 2.843 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.021 -7.763 4.089 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.623 -7.620 2.998 1.00 0.00 H new ATOM 294 N LYS A 18 3.135 -7.692 6.784 1.00 0.00 N ATOM 295 CA LYS A 18 2.348 -8.418 7.771 1.00 0.00 C ATOM 296 C LYS A 18 1.280 -9.250 7.067 1.00 0.00 C ATOM 297 O LYS A 18 0.925 -10.339 7.516 1.00 0.00 O ATOM 298 CB LYS A 18 1.697 -7.446 8.755 1.00 0.00 C ATOM 299 CG LYS A 18 2.695 -6.715 9.640 1.00 0.00 C ATOM 300 CD LYS A 18 3.261 -7.630 10.715 1.00 0.00 C ATOM 301 CE LYS A 18 3.454 -6.892 12.030 1.00 0.00 C ATOM 302 NZ LYS A 18 4.500 -5.837 11.927 1.00 0.00 N ATOM 0 H LYS A 18 3.081 -6.677 6.863 1.00 0.00 H new ATOM 0 HA LYS A 18 3.008 -9.082 8.329 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.114 -6.713 8.197 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.998 -7.995 9.386 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.508 -6.325 9.028 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.209 -5.859 10.108 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.589 -8.475 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.215 -8.038 10.382 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.510 -6.439 12.334 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.731 -7.603 12.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.601 -5.358 12.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.407 -6.272 11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.224 -5.144 11.203 1.00 0.00 H new ATOM 316 N GLU A 19 0.781 -8.725 5.950 1.00 0.00 N ATOM 317 CA GLU A 19 -0.240 -9.407 5.161 1.00 0.00 C ATOM 318 C GLU A 19 0.287 -10.736 4.636 1.00 0.00 C ATOM 319 O GLU A 19 -0.341 -11.778 4.818 1.00 0.00 O ATOM 320 CB GLU A 19 -0.675 -8.519 3.987 1.00 0.00 C ATOM 321 CG GLU A 19 -2.127 -8.070 4.049 1.00 0.00 C ATOM 322 CD GLU A 19 -2.436 -7.269 5.298 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.247 -6.036 5.278 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.868 -7.878 6.301 1.00 0.00 O ATOM 0 H GLU A 19 1.070 -7.824 5.570 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.099 -9.602 5.802 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.035 -7.637 3.956 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.514 -9.062 3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.355 -7.468 3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.776 -8.945 4.013 1.00 0.00 H new ATOM 331 N LEU A 20 1.439 -10.691 3.979 1.00 0.00 N ATOM 332 CA LEU A 20 2.042 -11.897 3.426 1.00 0.00 C ATOM 333 C LEU A 20 2.706 -12.726 4.521 1.00 0.00 C ATOM 334 O LEU A 20 2.700 -13.957 4.467 1.00 0.00 O ATOM 335 CB LEU A 20 3.063 -11.540 2.341 1.00 0.00 C ATOM 336 CG LEU A 20 3.115 -12.506 1.152 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.577 -11.842 -0.105 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.537 -13.004 0.926 1.00 0.00 C ATOM 0 H LEU A 20 1.972 -9.837 3.817 1.00 0.00 H new ATOM 0 HA LEU A 20 1.248 -12.494 2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.838 -10.541 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.052 -11.495 2.796 1.00 0.00 H new ATOM 0 HG LEU A 20 2.483 -13.363 1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.623 -12.545 -0.936 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.542 -11.540 0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.179 -10.964 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.552 -13.688 0.078 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.191 -12.157 0.720 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.887 -13.524 1.818 1.00 0.00 H new ATOM 350 N VAL A 21 3.270 -12.051 5.520 1.00 0.00 N ATOM 351 CA VAL A 21 3.924 -12.738 6.625 1.00 0.00 C ATOM 352 C VAL A 21 2.914 -13.579 7.392 1.00 0.00 C ATOM 353 O VAL A 21 3.252 -14.629 7.939 1.00 0.00 O ATOM 354 CB VAL A 21 4.614 -11.746 7.588 1.00 0.00 C ATOM 355 CG1 VAL A 21 5.058 -12.440 8.869 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.800 -11.081 6.905 1.00 0.00 C ATOM 0 H VAL A 21 3.286 -11.033 5.585 1.00 0.00 H new ATOM 0 HA VAL A 21 4.692 -13.385 6.200 1.00 0.00 H new ATOM 0 HB VAL A 21 3.888 -10.978 7.856 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.540 -11.716 9.527 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.190 -12.865 9.372 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.763 -13.236 8.626 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.275 -10.385 7.597 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.520 -11.842 6.604 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.456 -10.539 6.024 1.00 0.00 H new ATOM 366 N ASP A 22 1.671 -13.116 7.421 1.00 0.00 N ATOM 367 CA ASP A 22 0.619 -13.836 8.112 1.00 0.00 C ATOM 368 C ASP A 22 -0.070 -14.816 7.168 1.00 0.00 C ATOM 369 O ASP A 22 -0.470 -15.905 7.577 1.00 0.00 O ATOM 370 CB ASP A 22 -0.403 -12.863 8.706 1.00 0.00 C ATOM 371 CG ASP A 22 -0.904 -13.310 10.065 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.139 -13.985 10.787 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.061 -12.988 10.407 1.00 0.00 O ATOM 0 H ASP A 22 1.371 -12.249 6.975 1.00 0.00 H new ATOM 0 HA ASP A 22 1.073 -14.400 8.927 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.049 -11.875 8.795 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.248 -12.766 8.024 1.00 0.00 H new ATOM 378 N ALA A 23 -0.202 -14.427 5.902 1.00 0.00 N ATOM 379 CA ALA A 23 -0.840 -15.286 4.910 1.00 0.00 C ATOM 380 C ALA A 23 0.116 -16.374 4.416 1.00 0.00 C ATOM 381 O ALA A 23 -0.314 -17.360 3.818 1.00 0.00 O ATOM 382 CB ALA A 23 -1.350 -14.456 3.744 1.00 0.00 C ATOM 0 H ALA A 23 0.122 -13.529 5.542 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.686 -15.780 5.388 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.824 -15.110 3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.077 -13.729 4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.515 -13.933 3.277 1.00 0.00 H new ATOM 388 N GLY A 24 1.409 -16.197 4.691 1.00 0.00 N ATOM 389 CA GLY A 24 2.414 -17.174 4.292 1.00 0.00 C ATOM 390 C GLY A 24 2.252 -17.693 2.866 1.00 0.00 C ATOM 391 O GLY A 24 1.375 -18.513 2.600 1.00 0.00 O ATOM 0 H GLY A 24 1.781 -15.387 5.187 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.402 -16.724 4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.377 -18.018 4.980 1.00 0.00 H new ATOM 395 N ILE A 25 3.122 -17.241 1.957 1.00 0.00 N ATOM 396 CA ILE A 25 3.092 -17.685 0.558 1.00 0.00 C ATOM 397 C ILE A 25 4.254 -17.072 -0.225 1.00 0.00 C ATOM 398 O ILE A 25 5.152 -16.471 0.365 1.00 0.00 O ATOM 399 CB ILE A 25 1.755 -17.347 -0.155 1.00 0.00 C ATOM 400 CG1 ILE A 25 1.198 -16.001 0.309 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.734 -18.453 0.069 1.00 0.00 C ATOM 402 CD1 ILE A 25 1.861 -14.819 -0.361 1.00 0.00 C ATOM 0 H ILE A 25 3.858 -16.566 2.165 1.00 0.00 H new ATOM 0 HA ILE A 25 3.187 -18.771 0.580 1.00 0.00 H new ATOM 0 HB ILE A 25 1.959 -17.272 -1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.127 -15.970 0.109 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.323 -15.916 1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.196 -18.198 -0.438 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.120 -19.391 -0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.546 -18.564 1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.420 -13.895 0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.928 -14.827 -0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.713 -14.882 -1.439 1.00 0.00 H new ATOM 414 N ALA A 26 4.239 -17.241 -1.551 1.00 0.00 N ATOM 415 CA ALA A 26 5.296 -16.718 -2.421 1.00 0.00 C ATOM 416 C ALA A 26 5.829 -15.376 -1.937 1.00 0.00 C ATOM 417 O ALA A 26 5.272 -14.324 -2.253 1.00 0.00 O ATOM 418 CB ALA A 26 4.791 -16.587 -3.853 1.00 0.00 C ATOM 0 H ALA A 26 3.501 -17.740 -2.048 1.00 0.00 H new ATOM 0 HA ALA A 26 6.119 -17.432 -2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.588 -16.197 -4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.481 -17.565 -4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.941 -15.905 -3.878 1.00 0.00 H new ATOM 424 N GLU A 27 6.917 -15.420 -1.175 1.00 0.00 N ATOM 425 CA GLU A 27 7.532 -14.205 -0.655 1.00 0.00 C ATOM 426 C GLU A 27 7.846 -13.233 -1.788 1.00 0.00 C ATOM 427 O GLU A 27 7.918 -12.025 -1.582 1.00 0.00 O ATOM 428 CB GLU A 27 8.809 -14.540 0.119 1.00 0.00 C ATOM 429 CG GLU A 27 9.819 -15.340 -0.688 1.00 0.00 C ATOM 430 CD GLU A 27 10.677 -16.240 0.180 1.00 0.00 C ATOM 431 OE1 GLU A 27 10.130 -17.196 0.769 1.00 0.00 O ATOM 432 OE2 GLU A 27 11.898 -15.988 0.268 1.00 0.00 O ATOM 0 H GLU A 27 7.390 -16.282 -0.904 1.00 0.00 H new ATOM 0 HA GLU A 27 6.824 -13.730 0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.275 -13.613 0.452 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.544 -15.103 1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.292 -15.947 -1.424 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.461 -14.655 -1.241 1.00 0.00 H new ATOM 439 N LYS A 28 8.026 -13.779 -2.988 1.00 0.00 N ATOM 440 CA LYS A 28 8.322 -12.975 -4.174 1.00 0.00 C ATOM 441 C LYS A 28 7.443 -11.723 -4.219 1.00 0.00 C ATOM 442 O LYS A 28 7.930 -10.606 -4.438 1.00 0.00 O ATOM 443 CB LYS A 28 8.118 -13.835 -5.439 1.00 0.00 C ATOM 444 CG LYS A 28 7.824 -13.052 -6.713 1.00 0.00 C ATOM 445 CD LYS A 28 9.009 -13.076 -7.667 1.00 0.00 C ATOM 446 CE LYS A 28 8.698 -12.333 -8.958 1.00 0.00 C ATOM 447 NZ LYS A 28 9.187 -10.928 -8.922 1.00 0.00 N ATOM 0 H LYS A 28 7.972 -14.782 -3.167 1.00 0.00 H new ATOM 0 HA LYS A 28 9.360 -12.645 -4.130 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.013 -14.436 -5.599 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.296 -14.528 -5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.949 -13.474 -7.207 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.580 -12.020 -6.459 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.875 -12.623 -7.185 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.274 -14.109 -7.895 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.157 -12.856 -9.797 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.622 -12.338 -9.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.955 -10.457 -9.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.730 -10.421 -8.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.218 -10.923 -8.784 1.00 0.00 H new ATOM 461 N TYR A 29 6.147 -11.909 -4.003 1.00 0.00 N ATOM 462 CA TYR A 29 5.221 -10.789 -4.018 1.00 0.00 C ATOM 463 C TYR A 29 5.562 -9.812 -2.897 1.00 0.00 C ATOM 464 O TYR A 29 5.408 -8.595 -3.038 1.00 0.00 O ATOM 465 CB TYR A 29 3.781 -11.273 -3.902 1.00 0.00 C ATOM 466 CG TYR A 29 3.074 -11.358 -5.237 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.182 -12.492 -6.032 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.299 -10.301 -5.702 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.538 -12.571 -7.253 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.652 -10.374 -6.921 1.00 0.00 C ATOM 471 CZ TYR A 29 1.775 -11.511 -7.693 1.00 0.00 C ATOM 472 OH TYR A 29 1.132 -11.587 -8.907 1.00 0.00 O ATOM 0 H TYR A 29 5.719 -12.816 -3.817 1.00 0.00 H new ATOM 0 HA TYR A 29 5.319 -10.269 -4.971 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.771 -12.255 -3.429 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.229 -10.599 -3.248 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.778 -13.325 -5.691 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.201 -9.409 -5.101 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.633 -13.460 -7.859 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.053 -9.545 -7.268 1.00 0.00 H new ATOM 0 HH TYR A 29 0.636 -10.757 -9.067 1.00 0.00 H new ATOM 482 N ILE A 30 6.061 -10.354 -1.792 1.00 0.00 N ATOM 483 CA ILE A 30 6.463 -9.535 -0.661 1.00 0.00 C ATOM 484 C ILE A 30 7.554 -8.557 -1.096 1.00 0.00 C ATOM 485 O ILE A 30 7.713 -7.485 -0.516 1.00 0.00 O ATOM 486 CB ILE A 30 6.958 -10.408 0.523 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.379 -9.888 1.840 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.483 -10.456 0.595 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.787 -10.706 3.046 1.00 0.00 C ATOM 0 H ILE A 30 6.196 -11.356 -1.658 1.00 0.00 H new ATOM 0 HA ILE A 30 5.593 -8.976 -0.316 1.00 0.00 H new ATOM 0 HB ILE A 30 6.606 -11.426 0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.699 -8.856 1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.291 -9.877 1.770 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.788 -11.077 1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.878 -10.878 -0.329 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.873 -9.447 0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.340 -10.279 3.944 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.443 -11.733 2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.873 -10.696 3.142 1.00 0.00 H new ATOM 501 N LYS A 31 8.298 -8.943 -2.134 1.00 0.00 N ATOM 502 CA LYS A 31 9.366 -8.106 -2.659 1.00 0.00 C ATOM 503 C LYS A 31 8.794 -6.968 -3.498 1.00 0.00 C ATOM 504 O LYS A 31 9.307 -5.849 -3.461 1.00 0.00 O ATOM 505 CB LYS A 31 10.349 -8.936 -3.493 1.00 0.00 C ATOM 506 CG LYS A 31 11.460 -8.108 -4.124 1.00 0.00 C ATOM 507 CD LYS A 31 12.751 -8.211 -3.331 1.00 0.00 C ATOM 508 CE LYS A 31 13.720 -9.199 -3.963 1.00 0.00 C ATOM 509 NZ LYS A 31 14.241 -8.708 -5.268 1.00 0.00 N ATOM 0 H LYS A 31 8.177 -9.830 -2.624 1.00 0.00 H new ATOM 0 HA LYS A 31 9.906 -7.679 -1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.794 -9.703 -2.859 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.800 -9.452 -4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.632 -8.446 -5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.150 -7.065 -4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.220 -7.229 -3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.528 -8.522 -2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.553 -9.376 -3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.219 -10.156 -4.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.138 -9.187 -5.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.549 -8.912 -6.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.400 -7.682 -5.214 1.00 0.00 H new ATOM 523 N LEU A 32 7.723 -7.242 -4.249 1.00 0.00 N ATOM 524 CA LEU A 32 7.109 -6.195 -5.072 1.00 0.00 C ATOM 525 C LEU A 32 6.665 -5.040 -4.189 1.00 0.00 C ATOM 526 O LEU A 32 6.722 -3.876 -4.591 1.00 0.00 O ATOM 527 CB LEU A 32 5.907 -6.712 -5.879 1.00 0.00 C ATOM 528 CG LEU A 32 5.837 -8.221 -6.063 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.624 -8.607 -6.898 1.00 0.00 C ATOM 530 CD2 LEU A 32 7.115 -8.746 -6.701 1.00 0.00 C ATOM 0 H LEU A 32 7.272 -8.155 -4.305 1.00 0.00 H new ATOM 0 HA LEU A 32 7.864 -5.860 -5.783 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.993 -6.382 -5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.925 -6.245 -6.864 1.00 0.00 H new ATOM 0 HG LEU A 32 5.734 -8.678 -5.079 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.594 -9.690 -7.017 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.716 -8.271 -6.397 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.693 -8.136 -7.879 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.043 -9.827 -6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.253 -8.279 -7.676 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.965 -8.509 -6.061 1.00 0.00 H new ATOM 542 N ILE A 33 6.235 -5.372 -2.979 1.00 0.00 N ATOM 543 CA ILE A 33 5.791 -4.364 -2.022 1.00 0.00 C ATOM 544 C ILE A 33 6.943 -3.911 -1.138 1.00 0.00 C ATOM 545 O ILE A 33 7.138 -2.716 -0.917 1.00 0.00 O ATOM 546 CB ILE A 33 4.653 -4.878 -1.122 1.00 0.00 C ATOM 547 CG1 ILE A 33 4.864 -6.347 -0.767 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.304 -4.673 -1.793 1.00 0.00 C ATOM 549 CD1 ILE A 33 3.859 -6.864 0.222 1.00 0.00 C ATOM 0 H ILE A 33 6.184 -6.331 -2.636 1.00 0.00 H new ATOM 0 HA ILE A 33 5.419 -3.525 -2.610 1.00 0.00 H new ATOM 0 HB ILE A 33 4.664 -4.302 -0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.811 -6.946 -1.676 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.866 -6.476 -0.358 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.513 -5.043 -1.140 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.150 -3.611 -1.984 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.280 -5.218 -2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.063 -7.914 0.433 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.927 -6.288 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.856 -6.766 -0.193 1.00 0.00 H new ATOM 561 N ALA A 34 7.708 -4.875 -0.634 1.00 0.00 N ATOM 562 CA ALA A 34 8.841 -4.572 0.225 1.00 0.00 C ATOM 563 C ALA A 34 9.831 -3.658 -0.489 1.00 0.00 C ATOM 564 O ALA A 34 10.538 -2.873 0.143 1.00 0.00 O ATOM 565 CB ALA A 34 9.532 -5.853 0.670 1.00 0.00 C ATOM 0 H ALA A 34 7.562 -5.870 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 34 8.468 -4.053 1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.377 -5.606 1.312 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.826 -6.474 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.888 -6.397 -0.205 1.00 0.00 H new ATOM 571 N ASN A 35 9.872 -3.768 -1.814 1.00 0.00 N ATOM 572 CA ASN A 35 10.769 -2.955 -2.622 1.00 0.00 C ATOM 573 C ASN A 35 10.114 -1.624 -3.002 1.00 0.00 C ATOM 574 O ASN A 35 10.792 -0.686 -3.416 1.00 0.00 O ATOM 575 CB ASN A 35 11.189 -3.727 -3.878 1.00 0.00 C ATOM 576 CG ASN A 35 11.984 -2.876 -4.852 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.605 -2.726 -6.014 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.092 -2.317 -4.382 1.00 0.00 N ATOM 0 H ASN A 35 9.292 -4.414 -2.350 1.00 0.00 H new ATOM 0 HA ASN A 35 11.657 -2.732 -2.031 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.786 -4.591 -3.586 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.299 -4.109 -4.379 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.668 -1.736 -4.991 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.368 -2.469 -3.412 1.00 0.00 H new ATOM 585 N ALA A 36 8.792 -1.546 -2.850 1.00 0.00 N ATOM 586 CA ALA A 36 8.057 -0.325 -3.171 1.00 0.00 C ATOM 587 C ALA A 36 8.229 0.047 -4.648 1.00 0.00 C ATOM 588 O ALA A 36 8.172 -0.825 -5.515 1.00 0.00 O ATOM 589 CB ALA A 36 8.514 0.805 -2.256 1.00 0.00 C ATOM 0 H ALA A 36 8.211 -2.311 -2.508 1.00 0.00 H new ATOM 0 HA ALA A 36 6.994 -0.497 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.964 1.714 -2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.325 0.532 -1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.581 0.978 -2.397 1.00 0.00 H new ATOM 595 N LYS A 37 8.428 1.345 -4.929 1.00 0.00 N ATOM 596 CA LYS A 37 8.598 1.844 -6.299 1.00 0.00 C ATOM 597 C LYS A 37 7.265 2.307 -6.878 1.00 0.00 C ATOM 598 O LYS A 37 7.226 3.165 -7.759 1.00 0.00 O ATOM 599 CB LYS A 37 9.226 0.784 -7.212 1.00 0.00 C ATOM 600 CG LYS A 37 10.049 1.372 -8.347 1.00 0.00 C ATOM 601 CD LYS A 37 11.343 1.987 -7.837 1.00 0.00 C ATOM 602 CE LYS A 37 12.530 1.069 -8.078 1.00 0.00 C ATOM 603 NZ LYS A 37 13.743 1.526 -7.345 1.00 0.00 N ATOM 0 H LYS A 37 8.475 2.073 -4.216 1.00 0.00 H new ATOM 0 HA LYS A 37 9.277 2.695 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.861 0.131 -6.614 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.435 0.162 -7.631 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.277 0.593 -9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.464 2.131 -8.866 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.514 2.942 -8.334 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.253 2.194 -6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.276 0.057 -7.764 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.745 1.027 -9.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.530 0.874 -7.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.001 2.482 -7.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.546 1.542 -6.324 1.00 0.00 H new ATOM 617 N THR A 38 6.175 1.740 -6.373 1.00 0.00 N ATOM 618 CA THR A 38 4.841 2.101 -6.833 1.00 0.00 C ATOM 619 C THR A 38 3.861 2.110 -5.666 1.00 0.00 C ATOM 620 O THR A 38 3.134 1.141 -5.449 1.00 0.00 O ATOM 621 CB THR A 38 4.366 1.122 -7.908 1.00 0.00 C ATOM 622 OG1 THR A 38 5.379 0.907 -8.875 1.00 0.00 O ATOM 623 CG2 THR A 38 3.127 1.593 -8.640 1.00 0.00 C ATOM 0 H THR A 38 6.190 1.027 -5.644 1.00 0.00 H new ATOM 0 HA THR A 38 4.884 3.102 -7.263 1.00 0.00 H new ATOM 0 HB THR A 38 4.127 0.202 -7.375 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.056 0.277 -9.553 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.843 0.853 -9.388 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.311 1.721 -7.929 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.334 2.544 -9.130 1.00 0.00 H new ATOM 631 N VAL A 39 3.853 3.208 -4.913 1.00 0.00 N ATOM 632 CA VAL A 39 2.965 3.348 -3.755 1.00 0.00 C ATOM 633 C VAL A 39 1.565 2.816 -4.053 1.00 0.00 C ATOM 634 O VAL A 39 1.002 2.053 -3.267 1.00 0.00 O ATOM 635 CB VAL A 39 2.863 4.817 -3.296 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.262 5.686 -4.392 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.051 4.922 -2.010 1.00 0.00 C ATOM 0 H VAL A 39 4.452 4.016 -5.082 1.00 0.00 H new ATOM 0 HA VAL A 39 3.405 2.755 -2.953 1.00 0.00 H new ATOM 0 HB VAL A 39 3.870 5.182 -3.093 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.200 6.718 -4.045 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.892 5.639 -5.280 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.263 5.325 -4.636 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.990 5.966 -1.702 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.046 4.535 -2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.535 4.340 -1.226 1.00 0.00 H new ATOM 647 N GLU A 40 1.012 3.208 -5.198 1.00 0.00 N ATOM 648 CA GLU A 40 -0.314 2.748 -5.588 1.00 0.00 C ATOM 649 C GLU A 40 -0.319 1.231 -5.707 1.00 0.00 C ATOM 650 O GLU A 40 -1.247 0.566 -5.249 1.00 0.00 O ATOM 651 CB GLU A 40 -0.748 3.398 -6.908 1.00 0.00 C ATOM 652 CG GLU A 40 -1.666 4.589 -6.717 1.00 0.00 C ATOM 653 CD GLU A 40 -1.255 5.784 -7.566 1.00 0.00 C ATOM 654 OE1 GLU A 40 -0.052 6.118 -7.568 1.00 0.00 O ATOM 655 OE2 GLU A 40 -2.135 6.374 -8.221 1.00 0.00 O ATOM 0 H GLU A 40 1.458 3.837 -5.865 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.029 3.043 -4.820 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.138 3.716 -7.457 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.254 2.653 -7.523 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.686 4.301 -6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.668 4.878 -5.666 1.00 0.00 H new ATOM 662 N GLY A 41 0.738 0.687 -6.303 1.00 0.00 N ATOM 663 CA GLY A 41 0.843 -0.750 -6.445 1.00 0.00 C ATOM 664 C GLY A 41 1.078 -1.435 -5.114 1.00 0.00 C ATOM 665 O GLY A 41 0.407 -2.406 -4.790 1.00 0.00 O ATOM 0 H GLY A 41 1.520 1.216 -6.688 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.070 -1.138 -6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.661 -0.989 -7.125 1.00 0.00 H new ATOM 669 N VAL A 42 2.027 -0.920 -4.330 1.00 0.00 N ATOM 670 CA VAL A 42 2.328 -1.489 -3.018 1.00 0.00 C ATOM 671 C VAL A 42 1.040 -1.826 -2.272 1.00 0.00 C ATOM 672 O VAL A 42 0.922 -2.883 -1.650 1.00 0.00 O ATOM 673 CB VAL A 42 3.169 -0.516 -2.169 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.676 -1.205 -0.913 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.331 0.037 -2.980 1.00 0.00 C ATOM 0 H VAL A 42 2.598 -0.113 -4.581 1.00 0.00 H new ATOM 0 HA VAL A 42 2.903 -2.401 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 42 2.532 0.317 -1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.268 -0.502 -0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.829 -1.550 -0.320 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.296 -2.058 -1.191 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.912 0.722 -2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.968 -0.784 -3.310 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.947 0.570 -3.850 1.00 0.00 H new ATOM 685 N TRP A 43 0.069 -0.924 -2.360 1.00 0.00 N ATOM 686 CA TRP A 43 -1.219 -1.124 -1.709 1.00 0.00 C ATOM 687 C TRP A 43 -2.084 -2.107 -2.496 1.00 0.00 C ATOM 688 O TRP A 43 -2.870 -2.857 -1.914 1.00 0.00 O ATOM 689 CB TRP A 43 -1.955 0.209 -1.552 1.00 0.00 C ATOM 690 CG TRP A 43 -3.040 0.172 -0.520 1.00 0.00 C ATOM 691 CD1 TRP A 43 -4.172 -0.591 -0.549 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.098 0.931 0.693 1.00 0.00 C ATOM 693 NE1 TRP A 43 -4.930 -0.354 0.573 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.291 0.577 1.350 1.00 0.00 C ATOM 695 CE3 TRP A 43 -2.256 1.875 1.288 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -4.664 1.135 2.572 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -2.626 2.427 2.500 1.00 0.00 C ATOM 698 CH2 TRP A 43 -3.820 2.055 3.131 1.00 0.00 C ATOM 0 H TRP A 43 0.150 -0.048 -2.876 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.032 -1.543 -0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.236 0.983 -1.285 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.386 0.493 -2.512 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.434 -1.280 -1.338 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.822 -0.798 0.792 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.333 2.168 0.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.585 0.851 3.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.983 3.158 2.969 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -4.080 2.504 4.078 1.00 0.00 H new ATOM 709 N THR A 44 -1.938 -2.105 -3.821 1.00 0.00 N ATOM 710 CA THR A 44 -2.718 -3.008 -4.669 1.00 0.00 C ATOM 711 C THR A 44 -2.109 -4.406 -4.687 1.00 0.00 C ATOM 712 O THR A 44 -2.792 -5.394 -4.424 1.00 0.00 O ATOM 713 CB THR A 44 -2.811 -2.460 -6.095 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.915 -1.049 -6.084 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.997 -3.001 -6.865 1.00 0.00 C ATOM 0 H THR A 44 -1.295 -1.496 -4.326 1.00 0.00 H new ATOM 0 HA THR A 44 -3.722 -3.075 -4.249 1.00 0.00 H new ATOM 0 HB THR A 44 -1.896 -2.784 -6.590 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.026 -0.656 -5.954 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.005 -2.574 -7.868 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.922 -4.086 -6.934 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.919 -2.733 -6.349 1.00 0.00 H new ATOM 723 N LEU A 45 -0.818 -4.476 -4.984 1.00 0.00 N ATOM 724 CA LEU A 45 -0.103 -5.746 -5.026 1.00 0.00 C ATOM 725 C LEU A 45 -0.299 -6.494 -3.718 1.00 0.00 C ATOM 726 O LEU A 45 -0.381 -7.721 -3.697 1.00 0.00 O ATOM 727 CB LEU A 45 1.390 -5.508 -5.283 1.00 0.00 C ATOM 728 CG LEU A 45 1.923 -6.057 -6.612 1.00 0.00 C ATOM 729 CD1 LEU A 45 0.949 -5.784 -7.750 1.00 0.00 C ATOM 730 CD2 LEU A 45 3.289 -5.462 -6.926 1.00 0.00 C ATOM 0 H LEU A 45 -0.241 -3.663 -5.201 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.503 -6.349 -5.841 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.581 -4.435 -5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.958 -5.958 -4.469 1.00 0.00 H new ATOM 0 HG LEU A 45 2.028 -7.137 -6.511 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.354 -6.185 -8.679 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.006 -6.263 -7.534 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.801 -4.709 -7.852 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.652 -5.863 -7.872 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.205 -4.378 -6.999 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.989 -5.719 -6.131 1.00 0.00 H new ATOM 741 N LYS A 46 -0.389 -5.737 -2.632 1.00 0.00 N ATOM 742 CA LYS A 46 -0.594 -6.308 -1.310 1.00 0.00 C ATOM 743 C LYS A 46 -1.998 -6.896 -1.207 1.00 0.00 C ATOM 744 O LYS A 46 -2.170 -8.094 -0.981 1.00 0.00 O ATOM 745 CB LYS A 46 -0.376 -5.224 -0.245 1.00 0.00 C ATOM 746 CG LYS A 46 -1.095 -5.470 1.078 1.00 0.00 C ATOM 747 CD LYS A 46 -1.872 -4.242 1.526 1.00 0.00 C ATOM 748 CE LYS A 46 -1.683 -3.974 3.010 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.901 -3.375 3.627 1.00 0.00 N ATOM 0 H LYS A 46 -0.323 -4.719 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 46 0.124 -7.111 -1.144 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.693 -5.136 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.706 -4.267 -0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.776 -6.314 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.368 -5.741 1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.544 -3.374 0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.932 -4.383 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.440 -4.907 3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.836 -3.303 3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.687 -2.410 3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.666 -3.342 2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.201 -3.955 4.437 1.00 0.00 H new ATOM 763 N ASP A 47 -3.000 -6.045 -1.379 1.00 0.00 N ATOM 764 CA ASP A 47 -4.387 -6.485 -1.312 1.00 0.00 C ATOM 765 C ASP A 47 -4.641 -7.583 -2.341 1.00 0.00 C ATOM 766 O ASP A 47 -5.472 -8.470 -2.132 1.00 0.00 O ATOM 767 CB ASP A 47 -5.333 -5.306 -1.552 1.00 0.00 C ATOM 768 CG ASP A 47 -6.043 -4.868 -0.287 1.00 0.00 C ATOM 769 OD1 ASP A 47 -7.118 -5.428 0.017 1.00 0.00 O ATOM 770 OD2 ASP A 47 -5.525 -3.964 0.403 1.00 0.00 O ATOM 0 H ASP A 47 -2.879 -5.049 -1.565 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.577 -6.886 -0.316 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.768 -4.467 -1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.073 -5.584 -2.303 1.00 0.00 H new ATOM 775 N GLU A 48 -3.913 -7.517 -3.451 1.00 0.00 N ATOM 776 CA GLU A 48 -4.046 -8.502 -4.515 1.00 0.00 C ATOM 777 C GLU A 48 -3.340 -9.803 -4.150 1.00 0.00 C ATOM 778 O GLU A 48 -3.937 -10.880 -4.209 1.00 0.00 O ATOM 779 CB GLU A 48 -3.481 -7.949 -5.824 1.00 0.00 C ATOM 780 CG GLU A 48 -4.136 -8.532 -7.065 1.00 0.00 C ATOM 781 CD GLU A 48 -3.348 -9.686 -7.654 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.218 -9.449 -8.132 1.00 0.00 O ATOM 783 OE2 GLU A 48 -3.860 -10.825 -7.639 1.00 0.00 O ATOM 0 H GLU A 48 -3.223 -6.789 -3.636 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.107 -8.714 -4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.603 -6.866 -5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.410 -8.149 -5.861 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.140 -8.873 -6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.243 -7.749 -7.816 1.00 0.00 H new ATOM 790 N ILE A 49 -2.063 -9.708 -3.772 1.00 0.00 N ATOM 791 CA ILE A 49 -1.307 -10.899 -3.408 1.00 0.00 C ATOM 792 C ILE A 49 -1.989 -11.655 -2.276 1.00 0.00 C ATOM 793 O ILE A 49 -1.798 -12.856 -2.130 1.00 0.00 O ATOM 794 CB ILE A 49 0.162 -10.608 -3.024 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.867 -11.923 -2.677 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.261 -9.630 -1.867 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.717 -12.988 -3.745 1.00 0.00 C ATOM 0 H ILE A 49 -1.542 -8.833 -3.712 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.287 -11.516 -4.307 1.00 0.00 H new ATOM 0 HB ILE A 49 0.653 -10.143 -3.879 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.927 -11.727 -2.517 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.468 -12.303 -1.737 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.310 -9.453 -1.629 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.212 -8.688 -2.145 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.244 -10.046 -0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.241 -13.892 -3.434 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.340 -13.212 -3.889 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.142 -12.627 -4.681 1.00 0.00 H new ATOM 809 N LEU A 50 -2.793 -10.961 -1.487 1.00 0.00 N ATOM 810 CA LEU A 50 -3.506 -11.610 -0.398 1.00 0.00 C ATOM 811 C LEU A 50 -4.734 -12.318 -0.954 1.00 0.00 C ATOM 812 O LEU A 50 -5.110 -13.394 -0.490 1.00 0.00 O ATOM 813 CB LEU A 50 -3.910 -10.596 0.674 1.00 0.00 C ATOM 814 CG LEU A 50 -3.862 -11.125 2.106 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.459 -10.990 2.668 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.865 -10.387 2.980 1.00 0.00 C ATOM 0 H LEU A 50 -2.967 -9.960 -1.578 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.847 -12.341 0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.254 -9.729 0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.922 -10.249 0.463 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.130 -12.181 2.098 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.438 -11.370 3.689 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.764 -11.562 2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.166 -9.940 2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.817 -10.777 3.997 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.628 -9.323 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.870 -10.532 2.583 1.00 0.00 H new ATOM 828 N THR A 51 -5.341 -11.711 -1.971 1.00 0.00 N ATOM 829 CA THR A 51 -6.515 -12.287 -2.615 1.00 0.00 C ATOM 830 C THR A 51 -6.206 -13.686 -3.154 1.00 0.00 C ATOM 831 O THR A 51 -7.095 -14.530 -3.253 1.00 0.00 O ATOM 832 CB THR A 51 -6.992 -11.379 -3.753 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.463 -10.145 -3.243 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.102 -11.985 -4.585 1.00 0.00 C ATOM 0 H THR A 51 -5.038 -10.821 -2.366 1.00 0.00 H new ATOM 0 HA THR A 51 -7.307 -12.371 -1.871 1.00 0.00 H new ATOM 0 HB THR A 51 -6.120 -11.239 -4.392 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.713 -9.640 -2.864 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.390 -11.287 -5.371 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.754 -12.915 -5.034 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.963 -12.190 -3.949 1.00 0.00 H new ATOM 842 N PHE A 52 -4.938 -13.929 -3.493 1.00 0.00 N ATOM 843 CA PHE A 52 -4.519 -15.229 -4.012 1.00 0.00 C ATOM 844 C PHE A 52 -4.141 -16.177 -2.871 1.00 0.00 C ATOM 845 O PHE A 52 -3.529 -17.221 -3.096 1.00 0.00 O ATOM 846 CB PHE A 52 -3.349 -15.047 -5.004 1.00 0.00 C ATOM 847 CG PHE A 52 -2.004 -15.550 -4.532 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.543 -15.264 -3.258 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.197 -16.298 -5.376 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.307 -15.711 -2.831 1.00 0.00 C ATOM 851 CE2 PHE A 52 0.041 -16.748 -4.956 1.00 0.00 C ATOM 852 CZ PHE A 52 0.486 -16.454 -3.683 1.00 0.00 C ATOM 0 H PHE A 52 -4.187 -13.243 -3.417 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.355 -15.681 -4.546 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.602 -15.558 -5.933 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.258 -13.986 -5.239 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.159 -14.683 -2.588 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.540 -16.532 -6.373 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.038 -15.480 -1.834 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.660 -17.329 -5.624 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.453 -16.805 -3.354 1.00 0.00 H new