USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 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= -0.165 K(o=-0.16,f=-0.78) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 137:sc= -0.272 (180deg=-0.984) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.249 X(o=-0.25,f=-0.72) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0393 USER MOD Single : A 44 THR OG1 : rot 75:sc= 0.978 USER MOD Single : A 46 LYS NZ :NH3+ -149:sc= 1.21 (180deg=0.0939) USER MOD Single : A 51 THR OG1 : rot 78:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.799 4.726 0.827 1.00 0.00 N ATOM 146 CA LEU A 9 4.137 3.361 0.440 1.00 0.00 C ATOM 147 C LEU A 9 4.893 2.650 1.557 1.00 0.00 C ATOM 148 O LEU A 9 4.764 1.438 1.732 1.00 0.00 O ATOM 149 CB LEU A 9 4.976 3.360 -0.837 1.00 0.00 C ATOM 150 CG LEU A 9 6.286 4.142 -0.751 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.440 3.203 -0.439 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.541 4.891 -2.052 1.00 0.00 C ATOM 0 HA LEU A 9 3.207 2.824 0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.204 2.328 -1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.376 3.773 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 9 6.207 4.871 0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.367 3.773 -0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.258 2.707 0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.523 2.455 -1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.477 5.444 -1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.605 4.179 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.723 5.587 -2.237 1.00 0.00 H new ATOM 164 N LYS A 10 5.682 3.409 2.312 1.00 0.00 N ATOM 165 CA LYS A 10 6.456 2.851 3.415 1.00 0.00 C ATOM 166 C LYS A 10 5.557 2.045 4.344 1.00 0.00 C ATOM 167 O LYS A 10 5.944 0.988 4.842 1.00 0.00 O ATOM 168 CB LYS A 10 7.151 3.968 4.197 1.00 0.00 C ATOM 169 CG LYS A 10 8.293 3.478 5.072 1.00 0.00 C ATOM 170 CD LYS A 10 9.488 4.417 5.009 1.00 0.00 C ATOM 171 CE LYS A 10 10.612 3.952 5.921 1.00 0.00 C ATOM 172 NZ LYS A 10 10.622 4.694 7.212 1.00 0.00 N ATOM 0 H LYS A 10 5.802 4.413 2.179 1.00 0.00 H new ATOM 0 HA LYS A 10 7.215 2.187 3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.534 4.708 3.494 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.416 4.474 4.823 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.951 3.392 6.103 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.596 2.481 4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.852 4.476 3.983 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.178 5.422 5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.503 2.885 6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.569 4.088 5.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.403 4.348 7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.751 5.709 7.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.719 4.544 7.706 1.00 0.00 H new ATOM 186 N GLN A 11 4.352 2.552 4.561 1.00 0.00 N ATOM 187 CA GLN A 11 3.388 1.882 5.419 1.00 0.00 C ATOM 188 C GLN A 11 2.560 0.890 4.615 1.00 0.00 C ATOM 189 O GLN A 11 2.165 -0.161 5.119 1.00 0.00 O ATOM 190 CB GLN A 11 2.476 2.909 6.094 1.00 0.00 C ATOM 191 CG GLN A 11 2.265 2.653 7.578 1.00 0.00 C ATOM 192 CD GLN A 11 2.676 3.830 8.439 1.00 0.00 C ATOM 193 OE1 GLN A 11 2.555 4.985 8.030 1.00 0.00 O ATOM 194 NE2 GLN A 11 3.166 3.542 9.636 1.00 0.00 N ATOM 0 H GLN A 11 4.019 3.426 4.154 1.00 0.00 H new ATOM 0 HA GLN A 11 3.931 1.336 6.190 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.903 3.903 5.962 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.508 2.908 5.592 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.214 2.426 7.757 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.836 1.774 7.876 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.248 2.570 9.933 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.461 4.293 10.260 1.00 0.00 H new ATOM 203 N ALA A 12 2.310 1.228 3.356 1.00 0.00 N ATOM 204 CA ALA A 12 1.541 0.366 2.475 1.00 0.00 C ATOM 205 C ALA A 12 2.218 -0.990 2.328 1.00 0.00 C ATOM 206 O ALA A 12 1.553 -2.023 2.271 1.00 0.00 O ATOM 207 CB ALA A 12 1.364 1.023 1.114 1.00 0.00 C ATOM 0 H ALA A 12 2.630 2.095 2.924 1.00 0.00 H new ATOM 0 HA ALA A 12 0.556 0.211 2.916 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.786 0.365 0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.837 1.970 1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.342 1.205 0.668 1.00 0.00 H new ATOM 213 N LYS A 13 3.548 -0.980 2.279 1.00 0.00 N ATOM 214 CA LYS A 13 4.303 -2.221 2.152 1.00 0.00 C ATOM 215 C LYS A 13 4.535 -2.847 3.520 1.00 0.00 C ATOM 216 O LYS A 13 4.502 -4.067 3.664 1.00 0.00 O ATOM 217 CB LYS A 13 5.624 -1.998 1.393 1.00 0.00 C ATOM 218 CG LYS A 13 6.839 -1.669 2.254 1.00 0.00 C ATOM 219 CD LYS A 13 7.191 -0.197 2.151 1.00 0.00 C ATOM 220 CE LYS A 13 8.639 0.060 2.544 1.00 0.00 C ATOM 221 NZ LYS A 13 9.497 0.328 1.356 1.00 0.00 N ATOM 0 H LYS A 13 4.119 -0.136 2.325 1.00 0.00 H new ATOM 0 HA LYS A 13 3.713 -2.922 1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.845 -2.895 0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.478 -1.187 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.634 -1.926 3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.689 -2.274 1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.023 0.148 1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.530 0.382 2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.685 0.910 3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.027 -0.803 3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.475 0.498 1.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.473 -0.493 0.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.142 1.167 0.854 1.00 0.00 H new ATOM 235 N GLU A 14 4.746 -2.005 4.532 1.00 0.00 N ATOM 236 CA GLU A 14 4.956 -2.496 5.889 1.00 0.00 C ATOM 237 C GLU A 14 3.763 -3.346 6.301 1.00 0.00 C ATOM 238 O GLU A 14 3.912 -4.494 6.736 1.00 0.00 O ATOM 239 CB GLU A 14 5.141 -1.330 6.863 1.00 0.00 C ATOM 240 CG GLU A 14 6.583 -0.863 6.987 1.00 0.00 C ATOM 241 CD GLU A 14 6.728 0.343 7.894 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.180 0.312 9.015 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.392 1.318 7.482 1.00 0.00 O ATOM 0 H GLU A 14 4.775 -0.990 4.437 1.00 0.00 H new ATOM 0 HA GLU A 14 5.862 -3.102 5.915 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.524 -0.493 6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.779 -1.628 7.847 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.194 -1.679 7.373 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.968 -0.617 5.997 1.00 0.00 H new ATOM 250 N GLU A 15 2.573 -2.788 6.111 1.00 0.00 N ATOM 251 CA GLU A 15 1.345 -3.501 6.411 1.00 0.00 C ATOM 252 C GLU A 15 1.243 -4.705 5.493 1.00 0.00 C ATOM 253 O GLU A 15 0.738 -5.761 5.875 1.00 0.00 O ATOM 254 CB GLU A 15 0.133 -2.595 6.206 1.00 0.00 C ATOM 255 CG GLU A 15 -1.184 -3.250 6.588 1.00 0.00 C ATOM 256 CD GLU A 15 -2.243 -2.243 6.987 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.874 -1.114 7.375 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.443 -2.581 6.911 1.00 0.00 O ATOM 0 H GLU A 15 2.436 -1.844 5.750 1.00 0.00 H new ATOM 0 HA GLU A 15 1.361 -3.822 7.453 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.263 -1.688 6.796 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.089 -2.291 5.160 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.548 -3.841 5.748 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.015 -3.941 7.414 1.00 0.00 H new ATOM 265 N ALA A 16 1.748 -4.532 4.275 1.00 0.00 N ATOM 266 CA ALA A 16 1.741 -5.593 3.288 1.00 0.00 C ATOM 267 C ALA A 16 2.614 -6.749 3.753 1.00 0.00 C ATOM 268 O ALA A 16 2.269 -7.916 3.568 1.00 0.00 O ATOM 269 CB ALA A 16 2.213 -5.067 1.944 1.00 0.00 C ATOM 0 H ALA A 16 2.168 -3.660 3.952 1.00 0.00 H new ATOM 0 HA ALA A 16 0.721 -5.959 3.171 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.202 -5.875 1.213 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.549 -4.269 1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.227 -4.679 2.041 1.00 0.00 H new ATOM 275 N ILE A 17 3.743 -6.418 4.382 1.00 0.00 N ATOM 276 CA ILE A 17 4.648 -7.437 4.896 1.00 0.00 C ATOM 277 C ILE A 17 3.888 -8.353 5.844 1.00 0.00 C ATOM 278 O ILE A 17 3.887 -9.573 5.681 1.00 0.00 O ATOM 279 CB ILE A 17 5.856 -6.816 5.638 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.738 -6.027 4.666 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.677 -7.898 6.331 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.169 -6.821 3.452 1.00 0.00 C ATOM 0 H ILE A 17 4.048 -5.458 4.545 1.00 0.00 H new ATOM 0 HA ILE A 17 5.033 -8.002 4.047 1.00 0.00 H new ATOM 0 HB ILE A 17 5.473 -6.132 6.395 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.196 -5.141 4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.625 -5.679 5.195 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.521 -7.440 6.846 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.052 -8.422 7.054 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.046 -8.606 5.589 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.790 -6.196 2.810 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.739 -7.693 3.771 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.288 -7.146 2.898 1.00 0.00 H new ATOM 294 N LYS A 18 3.215 -7.748 6.821 1.00 0.00 N ATOM 295 CA LYS A 18 2.421 -8.510 7.778 1.00 0.00 C ATOM 296 C LYS A 18 1.345 -9.303 7.043 1.00 0.00 C ATOM 297 O LYS A 18 0.983 -10.408 7.447 1.00 0.00 O ATOM 298 CB LYS A 18 1.779 -7.573 8.803 1.00 0.00 C ATOM 299 CG LYS A 18 2.774 -6.973 9.785 1.00 0.00 C ATOM 300 CD LYS A 18 2.415 -7.309 11.224 1.00 0.00 C ATOM 301 CE LYS A 18 2.805 -8.735 11.577 1.00 0.00 C ATOM 302 NZ LYS A 18 4.249 -8.994 11.317 1.00 0.00 N ATOM 0 H LYS A 18 3.204 -6.739 6.969 1.00 0.00 H new ATOM 0 HA LYS A 18 3.076 -9.204 8.306 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.269 -6.766 8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.018 -8.122 9.359 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.774 -7.345 9.563 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.801 -5.891 9.660 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.919 -6.616 11.897 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.343 -7.176 11.373 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.586 -8.922 12.628 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.200 -9.432 10.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.653 -9.535 12.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.351 -9.539 10.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.753 -8.089 11.223 1.00 0.00 H new ATOM 316 N GLU A 19 0.853 -8.727 5.949 1.00 0.00 N ATOM 317 CA GLU A 19 -0.170 -9.366 5.131 1.00 0.00 C ATOM 318 C GLU A 19 0.335 -10.699 4.596 1.00 0.00 C ATOM 319 O GLU A 19 -0.319 -11.730 4.754 1.00 0.00 O ATOM 320 CB GLU A 19 -0.557 -8.445 3.969 1.00 0.00 C ATOM 321 CG GLU A 19 -1.990 -7.941 4.030 1.00 0.00 C ATOM 322 CD GLU A 19 -2.213 -6.956 5.162 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.777 -7.249 6.295 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.823 -5.895 4.916 1.00 0.00 O ATOM 0 H GLU A 19 1.150 -7.813 5.608 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.049 -9.551 5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.118 -7.589 3.957 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.410 -8.980 3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.245 -7.465 3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.665 -8.788 4.152 1.00 0.00 H new ATOM 331 N LEU A 20 1.503 -10.672 3.969 1.00 0.00 N ATOM 332 CA LEU A 20 2.096 -11.881 3.417 1.00 0.00 C ATOM 333 C LEU A 20 2.621 -12.774 4.535 1.00 0.00 C ATOM 334 O LEU A 20 2.603 -14.000 4.423 1.00 0.00 O ATOM 335 CB LEU A 20 3.228 -11.533 2.448 1.00 0.00 C ATOM 336 CG LEU A 20 3.393 -12.492 1.264 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.912 -11.840 -0.022 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.844 -12.931 1.129 1.00 0.00 C ATOM 0 H LEU A 20 2.058 -9.827 3.830 1.00 0.00 H new ATOM 0 HA LEU A 20 1.323 -12.420 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.057 -10.529 2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.165 -11.504 3.005 1.00 0.00 H new ATOM 0 HG LEU A 20 2.783 -13.376 1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.037 -12.536 -0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.859 -11.577 0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.495 -10.939 -0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.941 -13.611 0.283 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.475 -12.057 0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.157 -13.439 2.041 1.00 0.00 H new ATOM 350 N VAL A 21 3.081 -12.155 5.619 1.00 0.00 N ATOM 351 CA VAL A 21 3.595 -12.903 6.759 1.00 0.00 C ATOM 352 C VAL A 21 2.497 -13.761 7.364 1.00 0.00 C ATOM 353 O VAL A 21 2.756 -14.849 7.879 1.00 0.00 O ATOM 354 CB VAL A 21 4.177 -11.966 7.842 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.599 -12.757 9.073 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.351 -11.175 7.287 1.00 0.00 C ATOM 0 H VAL A 21 3.108 -11.141 5.730 1.00 0.00 H new ATOM 0 HA VAL A 21 4.400 -13.542 6.395 1.00 0.00 H new ATOM 0 HB VAL A 21 3.398 -11.265 8.140 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.005 -12.076 9.821 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.734 -13.276 9.486 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.360 -13.486 8.794 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.748 -10.521 8.063 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.130 -11.863 6.958 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.017 -10.574 6.441 1.00 0.00 H new ATOM 366 N ASP A 22 1.266 -13.272 7.288 1.00 0.00 N ATOM 367 CA ASP A 22 0.134 -14.008 7.820 1.00 0.00 C ATOM 368 C ASP A 22 -0.428 -14.952 6.761 1.00 0.00 C ATOM 369 O ASP A 22 -0.794 -16.089 7.060 1.00 0.00 O ATOM 370 CB ASP A 22 -0.952 -13.047 8.322 1.00 0.00 C ATOM 371 CG ASP A 22 -1.747 -12.409 7.199 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.461 -13.142 6.482 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.658 -11.175 7.038 1.00 0.00 O ATOM 0 H ASP A 22 1.030 -12.374 6.865 1.00 0.00 H new ATOM 0 HA ASP A 22 0.476 -14.603 8.667 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.633 -13.589 8.979 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.487 -12.264 8.921 1.00 0.00 H new ATOM 378 N ALA A 23 -0.485 -14.477 5.518 1.00 0.00 N ATOM 379 CA ALA A 23 -0.991 -15.289 4.418 1.00 0.00 C ATOM 380 C ALA A 23 0.023 -16.357 4.008 1.00 0.00 C ATOM 381 O ALA A 23 -0.319 -17.315 3.314 1.00 0.00 O ATOM 382 CB ALA A 23 -1.343 -14.408 3.229 1.00 0.00 C ATOM 0 H ALA A 23 -0.188 -13.539 5.250 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.893 -15.796 4.760 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.719 -15.028 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.109 -13.690 3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.453 -13.874 2.896 1.00 0.00 H new ATOM 388 N GLY A 24 1.267 -16.189 4.458 1.00 0.00 N ATOM 389 CA GLY A 24 2.327 -17.141 4.154 1.00 0.00 C ATOM 390 C GLY A 24 2.259 -17.716 2.746 1.00 0.00 C ATOM 391 O GLY A 24 1.638 -18.755 2.527 1.00 0.00 O ATOM 0 H GLY A 24 1.562 -15.401 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.291 -16.651 4.289 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.283 -17.960 4.872 1.00 0.00 H new ATOM 395 N ILE A 25 2.910 -17.047 1.795 1.00 0.00 N ATOM 396 CA ILE A 25 2.926 -17.516 0.409 1.00 0.00 C ATOM 397 C ILE A 25 4.107 -16.919 -0.360 1.00 0.00 C ATOM 398 O ILE A 25 5.010 -16.332 0.238 1.00 0.00 O ATOM 399 CB ILE A 25 1.603 -17.206 -0.346 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.711 -16.235 0.437 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.849 -18.497 -0.630 1.00 0.00 C ATOM 402 CD1 ILE A 25 1.194 -14.804 0.398 1.00 0.00 C ATOM 0 H ILE A 25 3.430 -16.184 1.957 1.00 0.00 H new ATOM 0 HA ILE A 25 3.034 -18.600 0.458 1.00 0.00 H new ATOM 0 HB ILE A 25 1.866 -16.724 -1.288 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.301 -16.279 0.034 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.655 -16.563 1.475 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.076 -18.269 -1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.467 -19.151 -1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.616 -18.996 0.310 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.514 -14.175 0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.194 -14.746 0.828 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.223 -14.458 -0.635 1.00 0.00 H new ATOM 414 N ALA A 26 4.098 -17.087 -1.686 1.00 0.00 N ATOM 415 CA ALA A 26 5.166 -16.587 -2.557 1.00 0.00 C ATOM 416 C ALA A 26 5.766 -15.283 -2.044 1.00 0.00 C ATOM 417 O ALA A 26 5.245 -14.199 -2.310 1.00 0.00 O ATOM 418 CB ALA A 26 4.649 -16.394 -3.975 1.00 0.00 C ATOM 0 H ALA A 26 3.352 -17.572 -2.185 1.00 0.00 H new ATOM 0 HA ALA A 26 5.956 -17.338 -2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.454 -16.022 -4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.291 -17.347 -4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.831 -15.674 -3.969 1.00 0.00 H new ATOM 424 N GLU A 27 6.870 -15.397 -1.313 1.00 0.00 N ATOM 425 CA GLU A 27 7.547 -14.225 -0.771 1.00 0.00 C ATOM 426 C GLU A 27 7.868 -13.229 -1.883 1.00 0.00 C ATOM 427 O GLU A 27 7.987 -12.029 -1.642 1.00 0.00 O ATOM 428 CB GLU A 27 8.827 -14.635 -0.044 1.00 0.00 C ATOM 429 CG GLU A 27 8.614 -14.963 1.425 1.00 0.00 C ATOM 430 CD GLU A 27 8.868 -16.424 1.741 1.00 0.00 C ATOM 431 OE1 GLU A 27 9.815 -17.001 1.164 1.00 0.00 O ATOM 432 OE2 GLU A 27 8.120 -16.992 2.564 1.00 0.00 O ATOM 0 H GLU A 27 7.314 -16.286 -1.083 1.00 0.00 H new ATOM 0 HA GLU A 27 6.879 -13.744 -0.056 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.256 -15.504 -0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.556 -13.828 -0.126 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.276 -14.344 2.031 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.592 -14.707 1.706 1.00 0.00 H new ATOM 439 N LYS A 28 7.999 -13.741 -3.103 1.00 0.00 N ATOM 440 CA LYS A 28 8.296 -12.909 -4.271 1.00 0.00 C ATOM 441 C LYS A 28 7.432 -11.645 -4.266 1.00 0.00 C ATOM 442 O LYS A 28 7.925 -10.530 -4.483 1.00 0.00 O ATOM 443 CB LYS A 28 8.067 -13.727 -5.557 1.00 0.00 C ATOM 444 CG LYS A 28 7.746 -12.906 -6.799 1.00 0.00 C ATOM 445 CD LYS A 28 8.978 -12.697 -7.665 1.00 0.00 C ATOM 446 CE LYS A 28 8.605 -12.509 -9.127 1.00 0.00 C ATOM 447 NZ LYS A 28 9.758 -12.774 -10.032 1.00 0.00 N ATOM 0 H LYS A 28 7.904 -14.735 -3.312 1.00 0.00 H new ATOM 0 HA LYS A 28 9.340 -12.597 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.959 -14.321 -5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.250 -14.427 -5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.974 -13.410 -7.380 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.341 -11.939 -6.502 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.528 -11.824 -7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.644 -13.554 -7.565 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.783 -13.178 -9.381 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.248 -11.491 -9.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.463 -12.635 -11.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.534 -12.119 -9.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.083 -13.753 -9.902 1.00 0.00 H new ATOM 461 N TYR A 29 6.141 -11.821 -4.012 1.00 0.00 N ATOM 462 CA TYR A 29 5.228 -10.692 -3.978 1.00 0.00 C ATOM 463 C TYR A 29 5.615 -9.735 -2.855 1.00 0.00 C ATOM 464 O TYR A 29 5.451 -8.519 -2.968 1.00 0.00 O ATOM 465 CB TYR A 29 3.787 -11.163 -3.817 1.00 0.00 C ATOM 466 CG TYR A 29 3.030 -11.218 -5.125 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.092 -12.341 -5.940 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.253 -10.145 -5.546 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.404 -12.393 -7.138 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.562 -10.188 -6.742 1.00 0.00 C ATOM 471 CZ TYR A 29 1.641 -11.315 -7.534 1.00 0.00 C ATOM 472 OH TYR A 29 0.956 -11.363 -8.726 1.00 0.00 O ATOM 0 H TYR A 29 5.709 -12.726 -3.829 1.00 0.00 H new ATOM 0 HA TYR A 29 5.301 -10.160 -4.927 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.784 -12.153 -3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.267 -10.494 -3.131 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.688 -13.188 -5.633 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.188 -9.262 -4.927 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.464 -13.274 -7.761 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.964 -9.345 -7.055 1.00 0.00 H new ATOM 0 HH TYR A 29 0.467 -10.524 -8.856 1.00 0.00 H new ATOM 482 N ILE A 30 6.166 -10.292 -1.782 1.00 0.00 N ATOM 483 CA ILE A 30 6.611 -9.485 -0.659 1.00 0.00 C ATOM 484 C ILE A 30 7.690 -8.508 -1.123 1.00 0.00 C ATOM 485 O ILE A 30 7.879 -7.445 -0.536 1.00 0.00 O ATOM 486 CB ILE A 30 7.142 -10.365 0.504 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.663 -9.810 1.845 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.666 -10.468 0.486 1.00 0.00 C ATOM 489 CD1 ILE A 30 7.106 -10.634 3.035 1.00 0.00 C ATOM 0 H ILE A 30 6.313 -11.295 -1.669 1.00 0.00 H new ATOM 0 HA ILE A 30 5.754 -8.927 -0.281 1.00 0.00 H new ATOM 0 HB ILE A 30 6.743 -11.370 0.368 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.034 -8.792 1.961 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.574 -9.754 1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.998 -11.092 1.316 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.990 -10.913 -0.455 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.099 -9.473 0.585 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.730 -10.180 3.952 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.713 -11.646 2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.195 -10.669 3.068 1.00 0.00 H new ATOM 501 N LYS A 31 8.393 -8.888 -2.191 1.00 0.00 N ATOM 502 CA LYS A 31 9.449 -8.054 -2.745 1.00 0.00 C ATOM 503 C LYS A 31 8.863 -6.907 -3.565 1.00 0.00 C ATOM 504 O LYS A 31 9.384 -5.793 -3.530 1.00 0.00 O ATOM 505 CB LYS A 31 10.404 -8.886 -3.607 1.00 0.00 C ATOM 506 CG LYS A 31 11.492 -8.061 -4.282 1.00 0.00 C ATOM 507 CD LYS A 31 12.836 -8.240 -3.592 1.00 0.00 C ATOM 508 CE LYS A 31 13.794 -7.113 -3.942 1.00 0.00 C ATOM 509 NZ LYS A 31 15.215 -7.516 -3.758 1.00 0.00 N ATOM 0 H LYS A 31 8.247 -9.768 -2.686 1.00 0.00 H new ATOM 0 HA LYS A 31 10.012 -7.631 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.872 -9.648 -2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.829 -9.408 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.577 -8.355 -5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.212 -7.008 -4.269 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.691 -8.274 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.273 -9.195 -3.885 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.634 -6.808 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.579 -6.246 -3.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.837 -6.720 -4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.375 -7.783 -2.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 15.428 -8.327 -4.373 1.00 0.00 H new ATOM 523 N LEU A 32 7.777 -7.167 -4.299 1.00 0.00 N ATOM 524 CA LEU A 32 7.161 -6.104 -5.102 1.00 0.00 C ATOM 525 C LEU A 32 6.697 -4.970 -4.198 1.00 0.00 C ATOM 526 O LEU A 32 6.710 -3.803 -4.588 1.00 0.00 O ATOM 527 CB LEU A 32 5.980 -6.598 -5.956 1.00 0.00 C ATOM 528 CG LEU A 32 5.743 -8.102 -5.967 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.450 -8.433 -6.697 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.918 -8.828 -6.605 1.00 0.00 C ATOM 0 H LEU A 32 7.317 -8.075 -4.355 1.00 0.00 H new ATOM 0 HA LEU A 32 7.928 -5.751 -5.791 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.072 -6.110 -5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.138 -6.268 -6.983 1.00 0.00 H new ATOM 0 HG LEU A 32 5.653 -8.441 -4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.297 -9.512 -6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.614 -7.947 -6.194 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.512 -8.077 -7.725 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.727 -9.901 -6.602 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.044 -8.484 -7.632 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.826 -8.619 -6.039 1.00 0.00 H new ATOM 542 N ILE A 33 6.297 -5.323 -2.978 1.00 0.00 N ATOM 543 CA ILE A 33 5.841 -4.330 -2.009 1.00 0.00 C ATOM 544 C ILE A 33 6.994 -3.847 -1.142 1.00 0.00 C ATOM 545 O ILE A 33 7.160 -2.647 -0.922 1.00 0.00 O ATOM 546 CB ILE A 33 4.732 -4.874 -1.089 1.00 0.00 C ATOM 547 CG1 ILE A 33 4.991 -6.336 -0.736 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.365 -4.709 -1.740 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.037 -6.877 0.294 1.00 0.00 C ATOM 0 H ILE A 33 6.279 -6.285 -2.639 1.00 0.00 H new ATOM 0 HA ILE A 33 5.436 -3.502 -2.592 1.00 0.00 H new ATOM 0 HB ILE A 33 4.741 -4.296 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.919 -6.939 -1.641 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.011 -6.438 -0.366 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.595 -5.099 -1.074 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.178 -3.652 -1.931 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.342 -5.257 -2.682 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.276 -7.920 0.499 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.126 -6.297 1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.017 -6.806 -0.082 1.00 0.00 H new ATOM 561 N ALA A 34 7.792 -4.790 -0.651 1.00 0.00 N ATOM 562 CA ALA A 34 8.930 -4.462 0.195 1.00 0.00 C ATOM 563 C ALA A 34 9.899 -3.536 -0.530 1.00 0.00 C ATOM 564 O ALA A 34 10.597 -2.738 0.094 1.00 0.00 O ATOM 565 CB ALA A 34 9.644 -5.731 0.637 1.00 0.00 C ATOM 0 H ALA A 34 7.670 -5.787 -0.826 1.00 0.00 H new ATOM 0 HA ALA A 34 8.558 -3.942 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.493 -5.470 1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.954 -6.360 1.199 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.998 -6.274 -0.240 1.00 0.00 H new ATOM 571 N ASN A 35 9.933 -3.649 -1.855 1.00 0.00 N ATOM 572 CA ASN A 35 10.816 -2.825 -2.671 1.00 0.00 C ATOM 573 C ASN A 35 10.131 -1.514 -3.072 1.00 0.00 C ATOM 574 O ASN A 35 10.787 -0.584 -3.541 1.00 0.00 O ATOM 575 CB ASN A 35 11.263 -3.604 -3.912 1.00 0.00 C ATOM 576 CG ASN A 35 12.017 -2.743 -4.907 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.417 -2.070 -5.746 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.343 -2.759 -4.819 1.00 0.00 N ATOM 0 H ASN A 35 9.358 -4.304 -2.386 1.00 0.00 H new ATOM 0 HA ASN A 35 11.696 -2.572 -2.079 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.897 -4.436 -3.604 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.388 -4.034 -4.400 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.904 -2.199 -5.462 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.800 -3.331 -4.109 1.00 0.00 H new ATOM 585 N ALA A 36 8.814 -1.444 -2.881 1.00 0.00 N ATOM 586 CA ALA A 36 8.058 -0.242 -3.219 1.00 0.00 C ATOM 587 C ALA A 36 8.223 0.114 -4.702 1.00 0.00 C ATOM 588 O ALA A 36 8.156 -0.767 -5.560 1.00 0.00 O ATOM 589 CB ALA A 36 8.491 0.910 -2.319 1.00 0.00 C ATOM 0 H ALA A 36 8.252 -2.203 -2.496 1.00 0.00 H new ATOM 0 HA ALA A 36 6.998 -0.433 -3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.924 1.805 -2.575 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.304 0.648 -1.278 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.555 1.102 -2.460 1.00 0.00 H new ATOM 595 N LYS A 37 8.430 1.408 -5.000 1.00 0.00 N ATOM 596 CA LYS A 37 8.598 1.889 -6.376 1.00 0.00 C ATOM 597 C LYS A 37 7.268 2.379 -6.943 1.00 0.00 C ATOM 598 O LYS A 37 7.237 3.241 -7.820 1.00 0.00 O ATOM 599 CB LYS A 37 9.189 0.808 -7.287 1.00 0.00 C ATOM 600 CG LYS A 37 9.975 1.363 -8.462 1.00 0.00 C ATOM 601 CD LYS A 37 11.019 0.374 -8.953 1.00 0.00 C ATOM 602 CE LYS A 37 11.397 0.634 -10.402 1.00 0.00 C ATOM 603 NZ LYS A 37 12.240 -0.460 -10.961 1.00 0.00 N ATOM 0 H LYS A 37 8.485 2.144 -4.296 1.00 0.00 H new ATOM 0 HA LYS A 37 9.300 2.722 -6.343 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.841 0.164 -6.697 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.381 0.182 -7.665 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.292 1.606 -9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.463 2.292 -8.168 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.908 0.442 -8.326 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.635 -0.641 -8.853 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.492 0.737 -11.001 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.935 1.579 -10.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.476 -0.245 -11.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.116 -0.542 -10.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.717 -1.358 -10.917 1.00 0.00 H new ATOM 617 N THR A 38 6.174 1.829 -6.430 1.00 0.00 N ATOM 618 CA THR A 38 4.842 2.212 -6.877 1.00 0.00 C ATOM 619 C THR A 38 3.864 2.189 -5.707 1.00 0.00 C ATOM 620 O THR A 38 3.153 1.205 -5.505 1.00 0.00 O ATOM 621 CB THR A 38 4.359 1.274 -7.983 1.00 0.00 C ATOM 622 OG1 THR A 38 5.457 0.688 -8.658 1.00 0.00 O ATOM 623 CG2 THR A 38 3.499 1.963 -9.019 1.00 0.00 C ATOM 0 H THR A 38 6.184 1.114 -5.702 1.00 0.00 H new ATOM 0 HA THR A 38 4.890 3.225 -7.275 1.00 0.00 H new ATOM 0 HB THR A 38 3.756 0.519 -7.478 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.127 0.090 -9.361 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.190 1.240 -9.775 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.616 2.384 -8.538 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.070 2.762 -9.493 1.00 0.00 H new ATOM 631 N VAL A 39 3.840 3.276 -4.937 1.00 0.00 N ATOM 632 CA VAL A 39 2.954 3.383 -3.775 1.00 0.00 C ATOM 633 C VAL A 39 1.565 2.818 -4.071 1.00 0.00 C ATOM 634 O VAL A 39 1.030 2.030 -3.289 1.00 0.00 O ATOM 635 CB VAL A 39 2.817 4.846 -3.301 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.182 5.708 -4.384 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.012 4.916 -2.010 1.00 0.00 C ATOM 0 H VAL A 39 4.424 4.097 -5.096 1.00 0.00 H new ATOM 0 HA VAL A 39 3.413 2.793 -2.981 1.00 0.00 H new ATOM 0 HB VAL A 39 3.815 5.237 -3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.095 6.735 -4.028 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.804 5.686 -5.278 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.191 5.322 -4.622 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.926 5.955 -1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.017 4.504 -2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.516 4.339 -1.235 1.00 0.00 H new ATOM 647 N GLU A 40 0.992 3.207 -5.207 1.00 0.00 N ATOM 648 CA GLU A 40 -0.325 2.712 -5.591 1.00 0.00 C ATOM 649 C GLU A 40 -0.282 1.197 -5.734 1.00 0.00 C ATOM 650 O GLU A 40 -1.174 0.494 -5.261 1.00 0.00 O ATOM 651 CB GLU A 40 -0.794 3.368 -6.895 1.00 0.00 C ATOM 652 CG GLU A 40 -1.967 4.317 -6.706 1.00 0.00 C ATOM 653 CD GLU A 40 -1.529 5.690 -6.244 1.00 0.00 C ATOM 654 OE1 GLU A 40 -1.045 5.805 -5.097 1.00 0.00 O ATOM 655 OE2 GLU A 40 -1.675 6.654 -7.028 1.00 0.00 O ATOM 0 H GLU A 40 1.414 3.856 -5.871 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.041 2.973 -4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.038 3.915 -7.338 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.077 2.589 -7.603 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.511 4.409 -7.646 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.659 3.895 -5.977 1.00 0.00 H new ATOM 662 N GLY A 41 0.778 0.698 -6.365 1.00 0.00 N ATOM 663 CA GLY A 41 0.929 -0.732 -6.531 1.00 0.00 C ATOM 664 C GLY A 41 1.171 -1.431 -5.210 1.00 0.00 C ATOM 665 O GLY A 41 0.541 -2.439 -4.915 1.00 0.00 O ATOM 0 H GLY A 41 1.531 1.259 -6.762 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.033 -1.140 -6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.761 -0.933 -7.206 1.00 0.00 H new ATOM 669 N VAL A 42 2.081 -0.884 -4.400 1.00 0.00 N ATOM 670 CA VAL A 42 2.388 -1.461 -3.093 1.00 0.00 C ATOM 671 C VAL A 42 1.104 -1.827 -2.356 1.00 0.00 C ATOM 672 O VAL A 42 1.017 -2.871 -1.705 1.00 0.00 O ATOM 673 CB VAL A 42 3.204 -0.478 -2.230 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.696 -1.161 -0.966 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.372 0.086 -3.025 1.00 0.00 C ATOM 0 H VAL A 42 2.615 -0.045 -4.627 1.00 0.00 H new ATOM 0 HA VAL A 42 2.981 -2.360 -3.262 1.00 0.00 H new ATOM 0 HB VAL A 42 2.555 0.349 -1.942 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.270 -0.452 -0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.842 -1.515 -0.388 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.329 -2.007 -1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.937 0.778 -2.400 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.022 -0.729 -3.344 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.995 0.613 -3.901 1.00 0.00 H new ATOM 685 N TRP A 43 0.103 -0.962 -2.480 1.00 0.00 N ATOM 686 CA TRP A 43 -1.187 -1.192 -1.841 1.00 0.00 C ATOM 687 C TRP A 43 -2.025 -2.179 -2.648 1.00 0.00 C ATOM 688 O TRP A 43 -2.829 -2.924 -2.088 1.00 0.00 O ATOM 689 CB TRP A 43 -1.948 0.127 -1.675 1.00 0.00 C ATOM 690 CG TRP A 43 -2.879 0.128 -0.500 1.00 0.00 C ATOM 691 CD1 TRP A 43 -2.648 0.681 0.726 1.00 0.00 C ATOM 692 CD2 TRP A 43 -4.186 -0.455 -0.439 1.00 0.00 C ATOM 693 NE1 TRP A 43 -3.731 0.479 1.546 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.689 -0.215 0.854 1.00 0.00 C ATOM 695 CE3 TRP A 43 -4.980 -1.154 -1.352 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -5.949 -0.651 1.255 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -6.229 -1.587 -0.953 1.00 0.00 C ATOM 698 CH2 TRP A 43 -6.704 -1.335 0.341 1.00 0.00 C ATOM 0 H TRP A 43 0.160 -0.096 -3.016 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.002 -1.619 -0.855 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.231 0.941 -1.563 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.518 0.327 -2.582 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.745 1.202 1.010 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.810 0.794 2.513 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.623 -1.352 -2.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.317 -0.456 2.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -6.850 -2.129 -1.650 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -7.685 -1.687 0.623 1.00 0.00 H new ATOM 709 N THR A 44 -1.832 -2.188 -3.968 1.00 0.00 N ATOM 710 CA THR A 44 -2.579 -3.095 -4.834 1.00 0.00 C ATOM 711 C THR A 44 -1.989 -4.501 -4.785 1.00 0.00 C ATOM 712 O THR A 44 -2.710 -5.483 -4.612 1.00 0.00 O ATOM 713 CB THR A 44 -2.587 -2.582 -6.275 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.659 -1.170 -6.303 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.745 -3.116 -7.092 1.00 0.00 C ATOM 0 H THR A 44 -1.171 -1.583 -4.455 1.00 0.00 H new ATOM 0 HA THR A 44 -3.606 -3.135 -4.470 1.00 0.00 H new ATOM 0 HB THR A 44 -1.656 -2.939 -6.715 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.787 -0.793 -6.063 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.692 -2.714 -8.104 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.692 -4.204 -7.131 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.685 -2.815 -6.630 1.00 0.00 H new ATOM 723 N LEU A 45 -0.673 -4.587 -4.930 1.00 0.00 N ATOM 724 CA LEU A 45 0.020 -5.866 -4.894 1.00 0.00 C ATOM 725 C LEU A 45 -0.225 -6.557 -3.562 1.00 0.00 C ATOM 726 O LEU A 45 -0.331 -7.779 -3.497 1.00 0.00 O ATOM 727 CB LEU A 45 1.522 -5.668 -5.111 1.00 0.00 C ATOM 728 CG LEU A 45 1.893 -4.628 -6.170 1.00 0.00 C ATOM 729 CD1 LEU A 45 3.221 -3.970 -5.830 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.943 -5.263 -7.551 1.00 0.00 C ATOM 0 H LEU A 45 -0.063 -3.782 -5.074 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.369 -6.493 -5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.975 -5.376 -4.163 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.962 -6.624 -5.394 1.00 0.00 H new ATOM 0 HG LEU A 45 1.123 -3.857 -6.179 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.468 -3.233 -6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.145 -3.476 -4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.003 -4.728 -5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.208 -4.507 -8.290 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.690 -6.057 -7.560 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.966 -5.681 -7.795 1.00 0.00 H new ATOM 741 N LYS A 46 -0.325 -5.758 -2.504 1.00 0.00 N ATOM 742 CA LYS A 46 -0.570 -6.283 -1.168 1.00 0.00 C ATOM 743 C LYS A 46 -1.981 -6.861 -1.073 1.00 0.00 C ATOM 744 O LYS A 46 -2.163 -8.041 -0.779 1.00 0.00 O ATOM 745 CB LYS A 46 -0.379 -5.171 -0.129 1.00 0.00 C ATOM 746 CG LYS A 46 -0.987 -5.476 1.230 1.00 0.00 C ATOM 747 CD LYS A 46 -0.944 -4.263 2.146 1.00 0.00 C ATOM 748 CE LYS A 46 -2.268 -3.511 2.141 1.00 0.00 C ATOM 749 NZ LYS A 46 -3.003 -3.673 3.425 1.00 0.00 N ATOM 0 H LYS A 46 -0.240 -4.743 -2.548 1.00 0.00 H new ATOM 0 HA LYS A 46 0.143 -7.082 -0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.688 -4.986 -0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.819 -4.251 -0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.020 -5.801 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.448 -6.302 1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.709 -4.581 3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.144 -3.594 1.828 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.083 -2.452 1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.887 -3.872 1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.027 -3.636 3.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.759 -4.590 3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.737 -2.907 4.076 1.00 0.00 H new ATOM 763 N ASP A 47 -2.974 -6.021 -1.329 1.00 0.00 N ATOM 764 CA ASP A 47 -4.364 -6.454 -1.278 1.00 0.00 C ATOM 765 C ASP A 47 -4.598 -7.592 -2.265 1.00 0.00 C ATOM 766 O ASP A 47 -5.446 -8.459 -2.047 1.00 0.00 O ATOM 767 CB ASP A 47 -5.301 -5.284 -1.592 1.00 0.00 C ATOM 768 CG ASP A 47 -5.859 -4.637 -0.339 1.00 0.00 C ATOM 769 OD1 ASP A 47 -5.055 -4.177 0.499 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.099 -4.592 -0.195 1.00 0.00 O ATOM 0 H ASP A 47 -2.844 -5.039 -1.573 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.578 -6.811 -0.271 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.762 -4.537 -2.174 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.124 -5.638 -2.212 1.00 0.00 H new ATOM 775 N GLU A 48 -3.832 -7.582 -3.352 1.00 0.00 N ATOM 776 CA GLU A 48 -3.942 -8.610 -4.376 1.00 0.00 C ATOM 777 C GLU A 48 -3.241 -9.892 -3.936 1.00 0.00 C ATOM 778 O GLU A 48 -3.844 -10.970 -3.926 1.00 0.00 O ATOM 779 CB GLU A 48 -3.341 -8.110 -5.692 1.00 0.00 C ATOM 780 CG GLU A 48 -3.767 -8.922 -6.904 1.00 0.00 C ATOM 781 CD GLU A 48 -3.431 -8.235 -8.212 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.227 -8.054 -8.497 1.00 0.00 O ATOM 783 OE2 GLU A 48 -4.370 -7.878 -8.955 1.00 0.00 O ATOM 0 H GLU A 48 -3.127 -6.870 -3.545 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.999 -8.830 -4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.631 -7.070 -5.842 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.254 -8.130 -5.616 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.279 -9.896 -6.874 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.841 -9.101 -6.857 1.00 0.00 H new ATOM 790 N ILE A 49 -1.965 -9.778 -3.566 1.00 0.00 N ATOM 791 CA ILE A 49 -1.208 -10.941 -3.129 1.00 0.00 C ATOM 792 C ILE A 49 -1.897 -11.630 -1.958 1.00 0.00 C ATOM 793 O ILE A 49 -1.713 -12.822 -1.737 1.00 0.00 O ATOM 794 CB ILE A 49 0.254 -10.605 -2.748 1.00 0.00 C ATOM 795 CG1 ILE A 49 1.002 -11.884 -2.363 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.318 -9.592 -1.618 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.839 -13.014 -3.360 1.00 0.00 C ATOM 0 H ILE A 49 -1.443 -8.902 -3.561 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.174 -11.616 -3.984 1.00 0.00 H new ATOM 0 HB ILE A 49 0.734 -10.157 -3.618 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.063 -11.655 -2.258 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.650 -12.220 -1.387 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.360 -9.380 -1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.177 -8.671 -1.926 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.182 -9.996 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.398 -13.885 -3.017 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.216 -13.272 -3.448 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.218 -12.699 -4.332 1.00 0.00 H new ATOM 809 N LEU A 50 -2.711 -10.886 -1.222 1.00 0.00 N ATOM 810 CA LEU A 50 -3.437 -11.463 -0.104 1.00 0.00 C ATOM 811 C LEU A 50 -4.671 -12.192 -0.624 1.00 0.00 C ATOM 812 O LEU A 50 -5.085 -13.212 -0.074 1.00 0.00 O ATOM 813 CB LEU A 50 -3.839 -10.388 0.905 1.00 0.00 C ATOM 814 CG LEU A 50 -3.795 -10.835 2.362 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.360 -10.870 2.849 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.638 -9.913 3.230 1.00 0.00 C ATOM 0 H LEU A 50 -2.883 -9.893 -1.378 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.786 -12.171 0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.180 -9.529 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.849 -10.050 0.673 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.212 -11.839 2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.337 -11.190 3.891 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.787 -11.570 2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.923 -9.875 2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.594 -10.248 4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.253 -8.896 3.161 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.672 -9.934 2.885 1.00 0.00 H new ATOM 828 N THR A 51 -5.245 -11.657 -1.698 1.00 0.00 N ATOM 829 CA THR A 51 -6.426 -12.249 -2.316 1.00 0.00 C ATOM 830 C THR A 51 -6.145 -13.676 -2.792 1.00 0.00 C ATOM 831 O THR A 51 -7.061 -14.492 -2.887 1.00 0.00 O ATOM 832 CB THR A 51 -6.892 -11.386 -3.491 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.372 -10.134 -3.034 1.00 0.00 O ATOM 834 CG2 THR A 51 -7.992 -12.026 -4.313 1.00 0.00 C ATOM 0 H THR A 51 -4.909 -10.811 -2.159 1.00 0.00 H new ATOM 0 HA THR A 51 -7.215 -12.292 -1.566 1.00 0.00 H new ATOM 0 HB THR A 51 -6.013 -11.268 -4.124 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.614 -9.552 -2.817 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.272 -11.359 -5.128 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.636 -12.971 -4.724 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.860 -12.210 -3.679 1.00 0.00 H new ATOM 842 N PHE A 52 -4.881 -13.976 -3.094 1.00 0.00 N ATOM 843 CA PHE A 52 -4.508 -15.310 -3.562 1.00 0.00 C ATOM 844 C PHE A 52 -4.236 -16.253 -2.379 1.00 0.00 C ATOM 845 O PHE A 52 -3.272 -17.016 -2.375 1.00 0.00 O ATOM 846 CB PHE A 52 -3.302 -15.207 -4.525 1.00 0.00 C ATOM 847 CG PHE A 52 -2.039 -15.897 -4.076 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.244 -15.338 -3.093 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.648 -17.098 -4.644 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.080 -15.959 -2.679 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.486 -17.728 -4.237 1.00 0.00 C ATOM 852 CZ PHE A 52 0.300 -17.157 -3.255 1.00 0.00 C ATOM 0 H PHE A 52 -4.104 -13.319 -3.024 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.340 -15.744 -4.116 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.596 -15.621 -5.490 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.079 -14.152 -4.685 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.537 -14.402 -2.641 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.258 -17.548 -5.414 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.530 -15.510 -1.909 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.193 -18.665 -4.686 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.210 -17.645 -2.938 1.00 0.00 H new