USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 515 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 14 ASN : amide:sc= 0.109 X(o=0.11,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.098) USER MOD Single : A 20 MET CE :methyl 163:sc= -0.192 (180deg=-0.889) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= -0.257 (180deg=-1.68) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.176 K(o=-0.18,f=-2.4!) USER MOD Single : A 41 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.9) USER MOD Single : A 47 LYS NZ :NH3+ -137:sc= -0.351 (180deg=-1.26) USER MOD Single : A 48 MET CE :methyl -168:sc= -2.74 (180deg=-3.29!) USER MOD Single : A 50 MET CE :methyl 141:sc= -0.0174 (180deg=-1.46) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0195 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 152:sc= -0.729 (180deg=-1.94!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 LYS NZ :NH3+ -157:sc= 0.597 (180deg=-0.383) USER MOD Single : A 79 MET CE :methyl -141:sc= -2.51 (180deg=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 131 N ASN A 14 3.767 9.885 11.364 1.00 0.00 N ATOM 132 CA ASN A 14 3.365 8.686 10.638 1.00 0.00 C ATOM 133 C ASN A 14 3.963 8.674 9.235 1.00 0.00 C ATOM 134 O ASN A 14 3.958 9.688 8.538 1.00 0.00 O ATOM 135 CB ASN A 14 1.839 8.603 10.555 1.00 0.00 C ATOM 136 CG ASN A 14 1.203 8.287 11.895 1.00 0.00 C ATOM 137 OD1 ASN A 14 0.492 9.113 12.467 1.00 0.00 O ATOM 138 ND2 ASN A 14 1.459 7.087 12.402 1.00 0.00 N ATOM 0 HA ASN A 14 3.741 7.819 11.181 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.446 9.550 10.184 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.558 7.836 9.833 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.060 6.818 13.301 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.054 6.434 11.892 1.00 0.00 H new ATOM 145 N ALA A 15 4.478 7.518 8.827 1.00 0.00 N ATOM 146 CA ALA A 15 5.077 7.372 7.507 1.00 0.00 C ATOM 147 C ALA A 15 4.021 7.042 6.458 1.00 0.00 C ATOM 148 O ALA A 15 3.071 6.308 6.729 1.00 0.00 O ATOM 149 CB ALA A 15 6.154 6.297 7.532 1.00 0.00 C ATOM 0 H ALA A 15 4.492 6.669 9.393 1.00 0.00 H new ATOM 0 HA ALA A 15 5.535 8.323 7.236 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.593 6.199 6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.929 6.575 8.246 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.712 5.346 7.829 1.00 0.00 H new ATOM 155 N VAL A 16 4.193 7.590 5.259 1.00 0.00 N ATOM 156 CA VAL A 16 3.255 7.353 4.168 1.00 0.00 C ATOM 157 C VAL A 16 3.988 7.142 2.848 1.00 0.00 C ATOM 158 O VAL A 16 4.923 7.873 2.523 1.00 0.00 O ATOM 159 CB VAL A 16 2.267 8.525 4.013 1.00 0.00 C ATOM 160 CG1 VAL A 16 2.959 9.726 3.387 1.00 0.00 C ATOM 161 CG2 VAL A 16 1.064 8.101 3.185 1.00 0.00 C ATOM 0 H VAL A 16 4.973 8.201 5.019 1.00 0.00 H new ATOM 0 HA VAL A 16 2.699 6.450 4.419 1.00 0.00 H new ATOM 0 HB VAL A 16 1.914 8.814 5.003 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.246 10.544 3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.786 10.042 4.023 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.342 9.454 2.403 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.376 8.941 3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.396 7.785 2.196 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.556 7.273 3.679 1.00 0.00 H new ATOM 171 N GLN A 17 3.556 6.138 2.092 1.00 0.00 N ATOM 172 CA GLN A 17 4.172 5.831 0.807 1.00 0.00 C ATOM 173 C GLN A 17 3.111 5.609 -0.267 1.00 0.00 C ATOM 174 O GLN A 17 2.145 4.877 -0.055 1.00 0.00 O ATOM 175 CB GLN A 17 5.060 4.591 0.926 1.00 0.00 C ATOM 176 CG GLN A 17 6.467 4.896 1.417 1.00 0.00 C ATOM 177 CD GLN A 17 7.293 5.647 0.392 1.00 0.00 C ATOM 178 OE1 GLN A 17 7.917 5.045 -0.482 1.00 0.00 O ATOM 179 NE2 GLN A 17 7.301 6.971 0.494 1.00 0.00 N ATOM 0 H GLN A 17 2.783 5.524 2.347 1.00 0.00 H new ATOM 0 HA GLN A 17 4.786 6.683 0.515 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.591 3.883 1.609 1.00 0.00 H new ATOM 0 HB3 GLN A 17 5.121 4.103 -0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.409 5.485 2.333 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.970 3.962 1.670 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.769 7.429 1.234 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.839 7.530 -0.168 1.00 0.00 H new ATOM 188 N GLU A 18 3.299 6.247 -1.418 1.00 0.00 N ATOM 189 CA GLU A 18 2.356 6.119 -2.523 1.00 0.00 C ATOM 190 C GLU A 18 2.929 5.236 -3.628 1.00 0.00 C ATOM 191 O GLU A 18 4.111 5.331 -3.962 1.00 0.00 O ATOM 192 CB GLU A 18 2.008 7.499 -3.087 1.00 0.00 C ATOM 193 CG GLU A 18 1.081 8.305 -2.193 1.00 0.00 C ATOM 194 CD GLU A 18 0.461 9.488 -2.911 1.00 0.00 C ATOM 195 OE1 GLU A 18 1.188 10.180 -3.654 1.00 0.00 O ATOM 196 OE2 GLU A 18 -0.753 9.720 -2.730 1.00 0.00 O ATOM 0 H GLU A 18 4.094 6.857 -1.609 1.00 0.00 H new ATOM 0 HA GLU A 18 1.449 5.650 -2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.929 8.061 -3.243 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.541 7.376 -4.064 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.289 7.656 -1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.638 8.662 -1.326 1.00 0.00 H new ATOM 203 N ILE A 19 2.084 4.379 -4.190 1.00 0.00 N ATOM 204 CA ILE A 19 2.506 3.479 -5.257 1.00 0.00 C ATOM 205 C ILE A 19 1.458 3.409 -6.362 1.00 0.00 C ATOM 206 O ILE A 19 0.273 3.635 -6.123 1.00 0.00 O ATOM 207 CB ILE A 19 2.770 2.059 -4.724 1.00 0.00 C ATOM 208 CG1 ILE A 19 1.905 1.784 -3.492 1.00 0.00 C ATOM 209 CG2 ILE A 19 4.245 1.883 -4.392 1.00 0.00 C ATOM 210 CD1 ILE A 19 2.545 2.223 -2.194 1.00 0.00 C ATOM 0 H ILE A 19 1.103 4.288 -3.925 1.00 0.00 H new ATOM 0 HA ILE A 19 3.433 3.883 -5.663 1.00 0.00 H new ATOM 0 HB ILE A 19 2.504 1.341 -5.500 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.949 2.295 -3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.691 0.717 -3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.416 0.874 -4.016 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.842 2.041 -5.290 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.536 2.607 -3.631 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.876 1.997 -1.364 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.487 1.693 -2.055 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.734 3.296 -2.226 1.00 0.00 H new ATOM 222 N MET A 20 1.904 3.091 -7.573 1.00 0.00 N ATOM 223 CA MET A 20 1.004 2.987 -8.716 1.00 0.00 C ATOM 224 C MET A 20 0.463 1.568 -8.854 1.00 0.00 C ATOM 225 O MET A 20 1.229 0.612 -8.982 1.00 0.00 O ATOM 226 CB MET A 20 1.727 3.398 -10.000 1.00 0.00 C ATOM 227 CG MET A 20 2.339 4.788 -9.936 1.00 0.00 C ATOM 228 SD MET A 20 3.087 5.291 -11.497 1.00 0.00 S ATOM 229 CE MET A 20 1.646 5.352 -12.559 1.00 0.00 C ATOM 0 H MET A 20 2.883 2.901 -7.788 1.00 0.00 H new ATOM 0 HA MET A 20 0.164 3.662 -8.549 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.513 2.673 -10.212 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.024 3.358 -10.832 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.569 5.507 -9.659 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.095 4.812 -9.151 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.879 5.926 -13.456 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.358 4.339 -12.841 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.822 5.829 -12.028 1.00 0.00 H new ATOM 239 N ILE A 21 -0.859 1.438 -8.829 1.00 0.00 N ATOM 240 CA ILE A 21 -1.501 0.136 -8.952 1.00 0.00 C ATOM 241 C ILE A 21 -2.447 0.100 -10.147 1.00 0.00 C ATOM 242 O ILE A 21 -3.248 1.010 -10.364 1.00 0.00 O ATOM 243 CB ILE A 21 -2.287 -0.228 -7.678 1.00 0.00 C ATOM 244 CG1 ILE A 21 -1.542 0.264 -6.436 1.00 0.00 C ATOM 245 CG2 ILE A 21 -2.514 -1.730 -7.607 1.00 0.00 C ATOM 246 CD1 ILE A 21 -0.359 -0.601 -6.059 1.00 0.00 C ATOM 0 H ILE A 21 -1.506 2.219 -8.725 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.706 -0.595 -9.099 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.259 0.264 -7.714 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.196 1.283 -6.610 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.236 0.302 -5.597 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.071 -1.971 -6.701 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.082 -2.054 -8.479 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.552 -2.243 -7.589 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.122 -0.193 -5.170 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.701 -1.615 -5.853 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.356 -0.619 -6.882 1.00 0.00 H new ATOM 258 N PRO A 22 -2.357 -0.976 -10.942 1.00 0.00 N ATOM 259 CA PRO A 22 -3.199 -1.158 -12.128 1.00 0.00 C ATOM 260 C PRO A 22 -4.657 -1.424 -11.768 1.00 0.00 C ATOM 261 O PRO A 22 -4.998 -2.501 -11.279 1.00 0.00 O ATOM 262 CB PRO A 22 -2.586 -2.380 -12.815 1.00 0.00 C ATOM 263 CG PRO A 22 -1.915 -3.134 -11.719 1.00 0.00 C ATOM 264 CD PRO A 22 -1.425 -2.099 -10.744 1.00 0.00 C ATOM 0 HA PRO A 22 -3.219 -0.266 -12.754 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.351 -2.986 -13.302 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.874 -2.085 -13.586 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.608 -3.825 -11.239 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.088 -3.729 -12.105 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.452 -2.468 -9.719 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.395 -1.808 -10.951 1.00 0.00 H new ATOM 272 N ALA A 23 -5.512 -0.438 -12.014 1.00 0.00 N ATOM 273 CA ALA A 23 -6.934 -0.567 -11.718 1.00 0.00 C ATOM 274 C ALA A 23 -7.415 -1.995 -11.953 1.00 0.00 C ATOM 275 O ALA A 23 -8.315 -2.478 -11.266 1.00 0.00 O ATOM 276 CB ALA A 23 -7.739 0.410 -12.561 1.00 0.00 C ATOM 0 H ALA A 23 -5.245 0.460 -12.418 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.085 -0.330 -10.665 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.799 0.303 -12.330 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.421 1.429 -12.340 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.575 0.199 -13.618 1.00 0.00 H new ATOM 282 N SER A 24 -6.812 -2.665 -12.930 1.00 0.00 N ATOM 283 CA SER A 24 -7.183 -4.036 -13.259 1.00 0.00 C ATOM 284 C SER A 24 -6.995 -4.954 -12.055 1.00 0.00 C ATOM 285 O SER A 24 -7.897 -5.704 -11.684 1.00 0.00 O ATOM 286 CB SER A 24 -6.348 -4.544 -14.436 1.00 0.00 C ATOM 287 OG SER A 24 -6.726 -3.903 -15.643 1.00 0.00 O ATOM 0 H SER A 24 -6.064 -2.280 -13.507 1.00 0.00 H new ATOM 0 HA SER A 24 -8.236 -4.044 -13.539 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.291 -4.364 -14.241 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.475 -5.622 -14.538 1.00 0.00 H new ATOM 0 HG SER A 24 -6.177 -4.243 -16.380 1.00 0.00 H new ATOM 293 N LYS A 25 -5.814 -4.888 -11.447 1.00 0.00 N ATOM 294 CA LYS A 25 -5.505 -5.710 -10.284 1.00 0.00 C ATOM 295 C LYS A 25 -6.046 -5.073 -9.008 1.00 0.00 C ATOM 296 O LYS A 25 -6.153 -5.729 -7.972 1.00 0.00 O ATOM 297 CB LYS A 25 -3.993 -5.914 -10.164 1.00 0.00 C ATOM 298 CG LYS A 25 -3.346 -6.427 -11.439 1.00 0.00 C ATOM 299 CD LYS A 25 -3.403 -7.943 -11.523 1.00 0.00 C ATOM 300 CE LYS A 25 -2.958 -8.443 -12.888 1.00 0.00 C ATOM 301 NZ LYS A 25 -2.816 -9.925 -12.917 1.00 0.00 N ATOM 0 H LYS A 25 -5.056 -4.273 -11.742 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.986 -6.679 -10.418 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.528 -4.968 -9.886 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.793 -6.618 -9.356 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.850 -5.995 -12.303 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.307 -6.098 -11.479 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.767 -8.375 -10.751 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.420 -8.281 -11.324 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.682 -8.133 -13.642 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.006 -7.982 -13.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.511 -10.226 -13.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.107 -10.220 -12.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.730 -10.366 -12.691 1.00 0.00 H new ATOM 315 N ALA A 26 -6.385 -3.791 -9.090 1.00 0.00 N ATOM 316 CA ALA A 26 -6.918 -3.066 -7.943 1.00 0.00 C ATOM 317 C ALA A 26 -8.146 -3.767 -7.373 1.00 0.00 C ATOM 318 O ALA A 26 -8.348 -3.799 -6.160 1.00 0.00 O ATOM 319 CB ALA A 26 -7.258 -1.636 -8.334 1.00 0.00 C ATOM 0 H ALA A 26 -6.300 -3.233 -9.939 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.151 -3.046 -7.169 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.655 -1.107 -7.468 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.358 -1.132 -8.687 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -8.005 -1.644 -9.128 1.00 0.00 H new ATOM 325 N GLY A 27 -8.966 -4.328 -8.257 1.00 0.00 N ATOM 326 CA GLY A 27 -10.165 -5.020 -7.823 1.00 0.00 C ATOM 327 C GLY A 27 -9.868 -6.394 -7.254 1.00 0.00 C ATOM 328 O GLY A 27 -10.773 -7.096 -6.802 1.00 0.00 O ATOM 0 H GLY A 27 -8.821 -4.315 -9.267 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.674 -4.420 -7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.849 -5.119 -8.666 1.00 0.00 H new ATOM 332 N LEU A 28 -8.597 -6.779 -7.277 1.00 0.00 N ATOM 333 CA LEU A 28 -8.182 -8.079 -6.761 1.00 0.00 C ATOM 334 C LEU A 28 -7.564 -7.942 -5.373 1.00 0.00 C ATOM 335 O LEU A 28 -7.678 -8.841 -4.540 1.00 0.00 O ATOM 336 CB LEU A 28 -7.182 -8.733 -7.715 1.00 0.00 C ATOM 337 CG LEU A 28 -7.776 -9.404 -8.955 1.00 0.00 C ATOM 338 CD1 LEU A 28 -7.922 -8.399 -10.087 1.00 0.00 C ATOM 339 CD2 LEU A 28 -6.914 -10.580 -9.390 1.00 0.00 C ATOM 0 H LEU A 28 -7.836 -6.210 -7.647 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.067 -8.711 -6.684 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.473 -7.973 -8.043 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.615 -9.480 -7.159 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.767 -9.781 -8.701 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.346 -8.894 -10.961 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.582 -7.590 -9.773 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.943 -7.991 -10.340 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.352 -11.045 -10.273 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.910 -10.228 -9.626 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.862 -11.311 -8.583 1.00 0.00 H new ATOM 351 N VAL A 29 -6.910 -6.810 -5.131 1.00 0.00 N ATOM 352 CA VAL A 29 -6.276 -6.554 -3.844 1.00 0.00 C ATOM 353 C VAL A 29 -7.222 -5.817 -2.903 1.00 0.00 C ATOM 354 O VAL A 29 -7.123 -5.944 -1.682 1.00 0.00 O ATOM 355 CB VAL A 29 -4.986 -5.728 -4.007 1.00 0.00 C ATOM 356 CG1 VAL A 29 -5.173 -4.649 -5.063 1.00 0.00 C ATOM 357 CG2 VAL A 29 -4.572 -5.118 -2.677 1.00 0.00 C ATOM 0 H VAL A 29 -6.806 -6.056 -5.810 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.025 -7.525 -3.417 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.189 -6.393 -4.339 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.252 -4.076 -5.164 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.418 -5.113 -6.018 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.983 -3.984 -4.764 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.659 -4.538 -2.811 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.366 -4.466 -2.313 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.394 -5.912 -1.952 1.00 0.00 H new ATOM 367 N ILE A 30 -8.140 -5.047 -3.478 1.00 0.00 N ATOM 368 CA ILE A 30 -9.105 -4.291 -2.691 1.00 0.00 C ATOM 369 C ILE A 30 -10.306 -5.153 -2.317 1.00 0.00 C ATOM 370 O ILE A 30 -10.660 -5.269 -1.145 1.00 0.00 O ATOM 371 CB ILE A 30 -9.599 -3.045 -3.450 1.00 0.00 C ATOM 372 CG1 ILE A 30 -8.420 -2.133 -3.798 1.00 0.00 C ATOM 373 CG2 ILE A 30 -10.630 -2.294 -2.622 1.00 0.00 C ATOM 374 CD1 ILE A 30 -8.763 -1.062 -4.810 1.00 0.00 C ATOM 0 H ILE A 30 -8.235 -4.931 -4.487 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.591 -3.974 -1.783 1.00 0.00 H new ATOM 0 HB ILE A 30 -10.072 -3.367 -4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.057 -1.658 -2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.603 -2.741 -4.187 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.969 -1.416 -3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.480 -2.946 -2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.181 -1.980 -1.679 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.881 -0.453 -5.009 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.097 -1.530 -5.736 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -9.558 -0.430 -4.415 1.00 0.00 H new ATOM 386 N GLY A 31 -10.929 -5.760 -3.324 1.00 0.00 N ATOM 387 CA GLY A 31 -12.082 -6.606 -3.081 1.00 0.00 C ATOM 388 C GLY A 31 -13.392 -5.855 -3.219 1.00 0.00 C ATOM 389 O GLY A 31 -13.402 -4.653 -3.486 1.00 0.00 O ATOM 0 H GLY A 31 -10.655 -5.680 -4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.070 -7.441 -3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.013 -7.029 -2.079 1.00 0.00 H new ATOM 393 N LYS A 32 -14.501 -6.564 -3.039 1.00 0.00 N ATOM 394 CA LYS A 32 -15.823 -5.959 -3.146 1.00 0.00 C ATOM 395 C LYS A 32 -16.021 -4.893 -2.073 1.00 0.00 C ATOM 396 O LYS A 32 -16.597 -5.160 -1.019 1.00 0.00 O ATOM 397 CB LYS A 32 -16.908 -7.030 -3.024 1.00 0.00 C ATOM 398 CG LYS A 32 -18.222 -6.643 -3.682 1.00 0.00 C ATOM 399 CD LYS A 32 -19.080 -7.863 -3.973 1.00 0.00 C ATOM 400 CE LYS A 32 -19.607 -8.492 -2.692 1.00 0.00 C ATOM 401 NZ LYS A 32 -18.616 -9.421 -2.082 1.00 0.00 N ATOM 0 H LYS A 32 -14.510 -7.560 -2.818 1.00 0.00 H new ATOM 0 HA LYS A 32 -15.900 -5.484 -4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -16.546 -7.955 -3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -17.087 -7.236 -1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -18.768 -5.960 -3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -18.022 -6.108 -4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -19.917 -7.577 -4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -18.495 -8.597 -4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -19.856 -7.707 -1.978 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -20.529 -9.033 -2.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -19.098 -10.291 -1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -17.885 -9.658 -2.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -18.172 -8.964 -1.260 1.00 0.00 H new ATOM 415 N GLY A 33 -15.542 -3.684 -2.349 1.00 0.00 N ATOM 416 CA GLY A 33 -15.679 -2.597 -1.397 1.00 0.00 C ATOM 417 C GLY A 33 -14.384 -2.300 -0.667 1.00 0.00 C ATOM 418 O GLY A 33 -14.107 -1.152 -0.323 1.00 0.00 O ATOM 0 H GLY A 33 -15.062 -3.438 -3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.012 -1.700 -1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.452 -2.849 -0.671 1.00 0.00 H new ATOM 422 N GLY A 34 -13.589 -3.338 -0.428 1.00 0.00 N ATOM 423 CA GLY A 34 -12.327 -3.162 0.267 1.00 0.00 C ATOM 424 C GLY A 34 -12.178 -4.104 1.445 1.00 0.00 C ATOM 425 O GLY A 34 -11.788 -3.686 2.535 1.00 0.00 O ATOM 0 H GLY A 34 -13.796 -4.298 -0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -11.506 -3.325 -0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.249 -2.133 0.617 1.00 0.00 H new ATOM 429 N GLU A 35 -12.491 -5.377 1.227 1.00 0.00 N ATOM 430 CA GLU A 35 -12.391 -6.379 2.282 1.00 0.00 C ATOM 431 C GLU A 35 -10.994 -6.992 2.320 1.00 0.00 C ATOM 432 O GLU A 35 -10.452 -7.265 3.392 1.00 0.00 O ATOM 433 CB GLU A 35 -13.436 -7.477 2.073 1.00 0.00 C ATOM 434 CG GLU A 35 -14.830 -7.086 2.533 1.00 0.00 C ATOM 435 CD GLU A 35 -15.053 -7.353 4.009 1.00 0.00 C ATOM 436 OE1 GLU A 35 -14.774 -6.450 4.825 1.00 0.00 O ATOM 437 OE2 GLU A 35 -15.507 -8.466 4.348 1.00 0.00 O ATOM 0 H GLU A 35 -12.816 -5.739 0.330 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.578 -5.885 3.236 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.471 -7.737 1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.123 -8.372 2.611 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.992 -6.027 2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -15.569 -7.638 1.952 1.00 0.00 H new ATOM 444 N THR A 36 -10.415 -7.206 1.143 1.00 0.00 N ATOM 445 CA THR A 36 -9.083 -7.787 1.040 1.00 0.00 C ATOM 446 C THR A 36 -8.023 -6.830 1.572 1.00 0.00 C ATOM 447 O THR A 36 -7.350 -7.122 2.562 1.00 0.00 O ATOM 448 CB THR A 36 -8.741 -8.156 -0.416 1.00 0.00 C ATOM 449 OG1 THR A 36 -9.631 -9.176 -0.885 1.00 0.00 O ATOM 450 CG2 THR A 36 -7.303 -8.639 -0.528 1.00 0.00 C ATOM 0 H THR A 36 -10.849 -6.985 0.247 1.00 0.00 H new ATOM 0 HA THR A 36 -9.087 -8.694 1.645 1.00 0.00 H new ATOM 0 HB THR A 36 -8.856 -7.263 -1.031 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.408 -9.404 -1.812 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.084 -8.894 -1.565 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.627 -7.850 -0.198 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.165 -9.520 0.099 1.00 0.00 H new ATOM 458 N ILE A 37 -7.879 -5.687 0.911 1.00 0.00 N ATOM 459 CA ILE A 37 -6.901 -4.686 1.319 1.00 0.00 C ATOM 460 C ILE A 37 -7.000 -4.400 2.814 1.00 0.00 C ATOM 461 O ILE A 37 -6.022 -3.998 3.446 1.00 0.00 O ATOM 462 CB ILE A 37 -7.085 -3.369 0.542 1.00 0.00 C ATOM 463 CG1 ILE A 37 -6.132 -2.299 1.077 1.00 0.00 C ATOM 464 CG2 ILE A 37 -8.528 -2.896 0.637 1.00 0.00 C ATOM 465 CD1 ILE A 37 -6.248 -0.973 0.359 1.00 0.00 C ATOM 0 H ILE A 37 -8.427 -5.431 0.090 1.00 0.00 H new ATOM 0 HA ILE A 37 -5.916 -5.096 1.094 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.849 -3.547 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.329 -2.147 2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -5.107 -2.661 0.991 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.643 -1.964 0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.188 -3.653 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.789 -2.731 1.682 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.543 -0.262 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -6.022 -1.111 -0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.262 -0.589 0.466 1.00 0.00 H new ATOM 477 N LYS A 38 -8.186 -4.610 3.374 1.00 0.00 N ATOM 478 CA LYS A 38 -8.413 -4.378 4.796 1.00 0.00 C ATOM 479 C LYS A 38 -7.585 -5.339 5.643 1.00 0.00 C ATOM 480 O LYS A 38 -7.062 -4.962 6.691 1.00 0.00 O ATOM 481 CB LYS A 38 -9.898 -4.538 5.128 1.00 0.00 C ATOM 482 CG LYS A 38 -10.358 -3.673 6.289 1.00 0.00 C ATOM 483 CD LYS A 38 -11.856 -3.425 6.241 1.00 0.00 C ATOM 484 CE LYS A 38 -12.188 -2.172 5.445 1.00 0.00 C ATOM 485 NZ LYS A 38 -13.655 -1.924 5.387 1.00 0.00 N ATOM 0 H LYS A 38 -9.006 -4.941 2.865 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.103 -3.359 5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.488 -4.291 4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.099 -5.583 5.363 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.099 -4.158 7.230 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.830 -2.720 6.265 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.354 -4.285 5.793 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.242 -3.326 7.255 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.692 -1.313 5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.796 -2.270 4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.840 -1.062 4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.126 -2.732 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.025 -1.805 6.351 1.00 0.00 H new ATOM 499 N GLN A 39 -7.470 -6.580 5.181 1.00 0.00 N ATOM 500 CA GLN A 39 -6.705 -7.593 5.897 1.00 0.00 C ATOM 501 C GLN A 39 -5.206 -7.379 5.707 1.00 0.00 C ATOM 502 O GLN A 39 -4.401 -7.768 6.553 1.00 0.00 O ATOM 503 CB GLN A 39 -7.097 -8.992 5.418 1.00 0.00 C ATOM 504 CG GLN A 39 -8.484 -9.422 5.867 1.00 0.00 C ATOM 505 CD GLN A 39 -8.618 -10.927 5.987 1.00 0.00 C ATOM 506 OE1 GLN A 39 -7.634 -11.660 5.883 1.00 0.00 O ATOM 507 NE2 GLN A 39 -9.841 -11.397 6.205 1.00 0.00 N ATOM 0 H GLN A 39 -7.897 -6.908 4.314 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.935 -7.502 6.959 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.052 -9.020 4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.366 -9.711 5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.709 -8.963 6.830 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.223 -9.051 5.157 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.628 -10.753 6.285 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.993 -12.402 6.293 1.00 0.00 H new ATOM 516 N LEU A 40 -4.840 -6.759 4.591 1.00 0.00 N ATOM 517 CA LEU A 40 -3.437 -6.493 4.289 1.00 0.00 C ATOM 518 C LEU A 40 -2.853 -5.477 5.265 1.00 0.00 C ATOM 519 O LEU A 40 -1.641 -5.425 5.469 1.00 0.00 O ATOM 520 CB LEU A 40 -3.292 -5.981 2.855 1.00 0.00 C ATOM 521 CG LEU A 40 -3.349 -7.042 1.755 1.00 0.00 C ATOM 522 CD1 LEU A 40 -3.554 -6.391 0.396 1.00 0.00 C ATOM 523 CD2 LEU A 40 -2.082 -7.884 1.759 1.00 0.00 C ATOM 0 H LEU A 40 -5.494 -6.431 3.880 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.885 -7.427 4.392 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.080 -5.251 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.342 -5.452 2.773 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.197 -7.697 1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.592 -7.161 -0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.490 -5.833 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.727 -5.712 0.189 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.141 -8.633 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.218 -7.242 1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.978 -8.381 2.724 1.00 0.00 H new ATOM 535 N GLN A 41 -3.724 -4.673 5.866 1.00 0.00 N ATOM 536 CA GLN A 41 -3.294 -3.659 6.822 1.00 0.00 C ATOM 537 C GLN A 41 -2.737 -4.305 8.086 1.00 0.00 C ATOM 538 O GLN A 41 -1.815 -3.778 8.708 1.00 0.00 O ATOM 539 CB GLN A 41 -4.461 -2.736 7.179 1.00 0.00 C ATOM 540 CG GLN A 41 -4.944 -1.889 6.013 1.00 0.00 C ATOM 541 CD GLN A 41 -6.054 -0.934 6.406 1.00 0.00 C ATOM 542 OE1 GLN A 41 -6.160 -0.531 7.565 1.00 0.00 O ATOM 543 NE2 GLN A 41 -6.888 -0.565 5.441 1.00 0.00 N ATOM 0 H GLN A 41 -4.731 -4.704 5.708 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.503 -3.070 6.357 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.291 -3.339 7.548 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.158 -2.079 7.994 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.106 -1.320 5.610 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.298 -2.543 5.216 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.763 -0.923 4.494 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.654 0.077 5.646 1.00 0.00 H new ATOM 552 N GLU A 42 -3.303 -5.448 8.460 1.00 0.00 N ATOM 553 CA GLU A 42 -2.862 -6.165 9.651 1.00 0.00 C ATOM 554 C GLU A 42 -1.600 -6.973 9.364 1.00 0.00 C ATOM 555 O GLU A 42 -0.706 -7.068 10.205 1.00 0.00 O ATOM 556 CB GLU A 42 -3.970 -7.091 10.156 1.00 0.00 C ATOM 557 CG GLU A 42 -5.235 -6.357 10.570 1.00 0.00 C ATOM 558 CD GLU A 42 -5.143 -5.781 11.969 1.00 0.00 C ATOM 559 OE1 GLU A 42 -4.495 -6.413 12.829 1.00 0.00 O ATOM 560 OE2 GLU A 42 -5.720 -4.699 12.205 1.00 0.00 O ATOM 0 H GLU A 42 -4.067 -5.897 7.956 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.634 -5.429 10.422 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.216 -7.809 9.374 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.596 -7.661 11.006 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.432 -5.552 9.862 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.082 -7.042 10.518 1.00 0.00 H new ATOM 567 N ARG A 43 -1.536 -7.554 8.171 1.00 0.00 N ATOM 568 CA ARG A 43 -0.385 -8.356 7.773 1.00 0.00 C ATOM 569 C ARG A 43 0.898 -7.531 7.827 1.00 0.00 C ATOM 570 O ARG A 43 1.976 -8.059 8.099 1.00 0.00 O ATOM 571 CB ARG A 43 -0.587 -8.912 6.362 1.00 0.00 C ATOM 572 CG ARG A 43 -1.402 -10.194 6.323 1.00 0.00 C ATOM 573 CD ARG A 43 -1.486 -10.758 4.913 1.00 0.00 C ATOM 574 NE ARG A 43 -2.507 -11.796 4.799 1.00 0.00 N ATOM 575 CZ ARG A 43 -2.988 -12.229 3.639 1.00 0.00 C ATOM 576 NH1 ARG A 43 -2.542 -11.717 2.500 1.00 0.00 N ATOM 577 NH2 ARG A 43 -3.916 -13.177 3.616 1.00 0.00 N ATOM 0 H ARG A 43 -2.267 -7.485 7.463 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.293 -9.186 8.474 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.083 -8.158 5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.388 -9.097 5.911 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.952 -10.933 6.985 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.407 -9.999 6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.708 -9.953 4.213 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.517 -11.169 4.629 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.871 -12.211 5.657 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.828 -10.989 2.513 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.913 -12.051 1.611 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.261 -13.574 4.490 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.284 -13.508 2.724 1.00 0.00 H new ATOM 591 N ALA A 44 0.772 -6.234 7.567 1.00 0.00 N ATOM 592 CA ALA A 44 1.921 -5.336 7.588 1.00 0.00 C ATOM 593 C ALA A 44 1.856 -4.391 8.782 1.00 0.00 C ATOM 594 O ALA A 44 2.869 -3.830 9.198 1.00 0.00 O ATOM 595 CB ALA A 44 1.996 -4.546 6.290 1.00 0.00 C ATOM 0 H ALA A 44 -0.113 -5.781 7.339 1.00 0.00 H new ATOM 0 HA ALA A 44 2.823 -5.940 7.685 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.858 -3.880 6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.097 -5.234 5.451 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.086 -3.958 6.169 1.00 0.00 H new ATOM 601 N GLY A 45 0.657 -4.217 9.330 1.00 0.00 N ATOM 602 CA GLY A 45 0.483 -3.337 10.471 1.00 0.00 C ATOM 603 C GLY A 45 0.311 -1.887 10.064 1.00 0.00 C ATOM 604 O GLY A 45 0.377 -0.987 10.902 1.00 0.00 O ATOM 0 H GLY A 45 -0.197 -4.670 9.004 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.388 -3.656 11.043 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.347 -3.426 11.130 1.00 0.00 H new ATOM 608 N VAL A 46 0.092 -1.658 8.773 1.00 0.00 N ATOM 609 CA VAL A 46 -0.089 -0.307 8.256 1.00 0.00 C ATOM 610 C VAL A 46 -1.465 -0.141 7.621 1.00 0.00 C ATOM 611 O VAL A 46 -2.145 -1.122 7.320 1.00 0.00 O ATOM 612 CB VAL A 46 0.990 0.045 7.215 1.00 0.00 C ATOM 613 CG1 VAL A 46 2.356 0.148 7.875 1.00 0.00 C ATOM 614 CG2 VAL A 46 1.006 -0.986 6.096 1.00 0.00 C ATOM 0 H VAL A 46 0.036 -2.391 8.066 1.00 0.00 H new ATOM 0 HA VAL A 46 0.001 0.371 9.105 1.00 0.00 H new ATOM 0 HB VAL A 46 0.749 1.016 6.781 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.105 0.397 7.124 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.334 0.926 8.638 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.609 -0.806 8.338 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.774 -0.722 5.369 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.222 -1.970 6.511 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.033 -1.005 5.605 1.00 0.00 H new ATOM 624 N LYS A 47 -1.871 1.108 7.420 1.00 0.00 N ATOM 625 CA LYS A 47 -3.166 1.405 6.819 1.00 0.00 C ATOM 626 C LYS A 47 -3.040 1.569 5.308 1.00 0.00 C ATOM 627 O LYS A 47 -2.142 2.255 4.822 1.00 0.00 O ATOM 628 CB LYS A 47 -3.757 2.677 7.433 1.00 0.00 C ATOM 629 CG LYS A 47 -5.275 2.705 7.430 1.00 0.00 C ATOM 630 CD LYS A 47 -5.812 3.926 8.158 1.00 0.00 C ATOM 631 CE LYS A 47 -7.262 4.201 7.792 1.00 0.00 C ATOM 632 NZ LYS A 47 -7.389 4.790 6.430 1.00 0.00 N ATOM 0 H LYS A 47 -1.321 1.932 7.665 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.833 0.567 7.022 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.402 2.774 8.459 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.385 3.542 6.884 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.638 2.704 6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.657 1.801 7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.730 3.774 9.234 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.202 4.795 7.911 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.831 3.273 7.840 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.698 4.881 8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.080 5.567 6.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.465 5.157 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.710 4.059 5.764 1.00 0.00 H new ATOM 646 N MET A 48 -3.947 0.936 4.571 1.00 0.00 N ATOM 647 CA MET A 48 -3.938 1.015 3.115 1.00 0.00 C ATOM 648 C MET A 48 -5.150 1.787 2.605 1.00 0.00 C ATOM 649 O MET A 48 -6.292 1.446 2.917 1.00 0.00 O ATOM 650 CB MET A 48 -3.920 -0.389 2.507 1.00 0.00 C ATOM 651 CG MET A 48 -2.557 -1.059 2.567 1.00 0.00 C ATOM 652 SD MET A 48 -2.623 -2.808 2.131 1.00 0.00 S ATOM 653 CE MET A 48 -0.957 -3.323 2.543 1.00 0.00 C ATOM 0 H MET A 48 -4.697 0.363 4.958 1.00 0.00 H new ATOM 0 HA MET A 48 -3.037 1.547 2.810 1.00 0.00 H new ATOM 0 HB2 MET A 48 -4.645 -1.012 3.030 1.00 0.00 H new ATOM 0 HB3 MET A 48 -4.241 -0.330 1.467 1.00 0.00 H new ATOM 0 HG2 MET A 48 -1.874 -0.545 1.890 1.00 0.00 H new ATOM 0 HG3 MET A 48 -2.149 -0.954 3.572 1.00 0.00 H new ATOM 0 HE1 MET A 48 -0.772 -4.317 2.136 1.00 0.00 H new ATOM 0 HE2 MET A 48 -0.243 -2.618 2.117 1.00 0.00 H new ATOM 0 HE3 MET A 48 -0.841 -3.347 3.627 1.00 0.00 H new ATOM 663 N VAL A 49 -4.896 2.828 1.819 1.00 0.00 N ATOM 664 CA VAL A 49 -5.966 3.648 1.265 1.00 0.00 C ATOM 665 C VAL A 49 -5.719 3.953 -0.208 1.00 0.00 C ATOM 666 O VAL A 49 -4.798 4.693 -0.553 1.00 0.00 O ATOM 667 CB VAL A 49 -6.114 4.974 2.034 1.00 0.00 C ATOM 668 CG1 VAL A 49 -7.169 5.855 1.383 1.00 0.00 C ATOM 669 CG2 VAL A 49 -6.456 4.707 3.493 1.00 0.00 C ATOM 0 H VAL A 49 -3.957 3.124 1.551 1.00 0.00 H new ATOM 0 HA VAL A 49 -6.887 3.074 1.365 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.162 5.503 1.998 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.259 6.787 1.941 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.877 6.073 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.128 5.337 1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.557 5.654 4.022 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.395 4.157 3.552 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.661 4.118 3.951 1.00 0.00 H new ATOM 679 N MET A 50 -6.548 3.377 -1.074 1.00 0.00 N ATOM 680 CA MET A 50 -6.420 3.589 -2.511 1.00 0.00 C ATOM 681 C MET A 50 -6.897 4.985 -2.899 1.00 0.00 C ATOM 682 O MET A 50 -8.011 5.386 -2.561 1.00 0.00 O ATOM 683 CB MET A 50 -7.218 2.533 -3.277 1.00 0.00 C ATOM 684 CG MET A 50 -6.487 1.209 -3.427 1.00 0.00 C ATOM 685 SD MET A 50 -5.452 1.150 -4.902 1.00 0.00 S ATOM 686 CE MET A 50 -4.997 -0.582 -4.928 1.00 0.00 C ATOM 0 H MET A 50 -7.315 2.760 -0.805 1.00 0.00 H new ATOM 0 HA MET A 50 -5.366 3.498 -2.774 1.00 0.00 H new ATOM 0 HB2 MET A 50 -8.163 2.360 -2.763 1.00 0.00 H new ATOM 0 HB3 MET A 50 -7.460 2.919 -4.267 1.00 0.00 H new ATOM 0 HG2 MET A 50 -5.868 1.039 -2.546 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.215 0.399 -3.466 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.998 -0.943 -5.957 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.001 -0.703 -4.501 1.00 0.00 H new ATOM 0 HE3 MET A 50 -5.715 -1.156 -4.342 1.00 0.00 H new ATOM 696 N ILE A 51 -6.047 5.720 -3.609 1.00 0.00 N ATOM 697 CA ILE A 51 -6.384 7.070 -4.043 1.00 0.00 C ATOM 698 C ILE A 51 -6.932 7.070 -5.466 1.00 0.00 C ATOM 699 O ILE A 51 -6.529 6.256 -6.296 1.00 0.00 O ATOM 700 CB ILE A 51 -5.161 8.004 -3.977 1.00 0.00 C ATOM 701 CG1 ILE A 51 -4.372 7.757 -2.689 1.00 0.00 C ATOM 702 CG2 ILE A 51 -5.599 9.458 -4.065 1.00 0.00 C ATOM 703 CD1 ILE A 51 -5.207 7.885 -1.435 1.00 0.00 C ATOM 0 H ILE A 51 -5.121 5.403 -3.896 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.150 7.438 -3.361 1.00 0.00 H new ATOM 0 HB ILE A 51 -4.512 7.788 -4.826 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.936 6.759 -2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -3.544 8.464 -2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -4.723 10.105 -4.017 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.122 9.624 -5.007 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.266 9.688 -3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.583 7.697 -0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.621 8.891 -1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.020 7.159 -1.463 1.00 0.00 H new ATOM 827 N ASP A 61 -4.083 4.307 -14.143 1.00 0.00 N ATOM 828 CA ASP A 61 -3.448 3.753 -12.952 1.00 0.00 C ATOM 829 C ASP A 61 -4.184 4.192 -11.690 1.00 0.00 C ATOM 830 O ASP A 61 -5.042 5.074 -11.733 1.00 0.00 O ATOM 831 CB ASP A 61 -1.983 4.189 -12.881 1.00 0.00 C ATOM 832 CG ASP A 61 -1.311 3.751 -11.595 1.00 0.00 C ATOM 833 OD1 ASP A 61 -1.075 2.536 -11.433 1.00 0.00 O ATOM 834 OD2 ASP A 61 -1.022 4.623 -10.749 1.00 0.00 O ATOM 0 HA ASP A 61 -3.493 2.666 -13.017 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -1.441 3.773 -13.731 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.925 5.274 -12.967 1.00 0.00 H new ATOM 839 N LYS A 62 -3.844 3.569 -10.567 1.00 0.00 N ATOM 840 CA LYS A 62 -4.471 3.893 -9.291 1.00 0.00 C ATOM 841 C LYS A 62 -3.426 4.024 -8.188 1.00 0.00 C ATOM 842 O LYS A 62 -2.920 3.034 -7.659 1.00 0.00 O ATOM 843 CB LYS A 62 -5.494 2.819 -8.915 1.00 0.00 C ATOM 844 CG LYS A 62 -6.525 2.554 -9.998 1.00 0.00 C ATOM 845 CD LYS A 62 -7.738 3.457 -9.846 1.00 0.00 C ATOM 846 CE LYS A 62 -8.792 2.827 -8.949 1.00 0.00 C ATOM 847 NZ LYS A 62 -10.127 3.462 -9.133 1.00 0.00 N ATOM 0 H LYS A 62 -3.137 2.836 -10.515 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.981 4.850 -9.398 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -4.968 1.891 -8.691 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.008 3.122 -8.003 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -6.074 2.711 -10.978 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -6.839 1.511 -9.955 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.429 4.416 -9.429 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -8.167 3.660 -10.827 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.864 1.761 -9.166 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -8.486 2.921 -7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -10.818 3.005 -8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -10.065 4.474 -8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -10.431 3.351 -10.121 1.00 0.00 H new ATOM 861 N PRO A 63 -3.093 5.274 -7.832 1.00 0.00 N ATOM 862 CA PRO A 63 -2.107 5.563 -6.787 1.00 0.00 C ATOM 863 C PRO A 63 -2.611 5.195 -5.396 1.00 0.00 C ATOM 864 O PRO A 63 -3.517 5.837 -4.862 1.00 0.00 O ATOM 865 CB PRO A 63 -1.904 7.076 -6.899 1.00 0.00 C ATOM 866 CG PRO A 63 -3.170 7.584 -7.498 1.00 0.00 C ATOM 867 CD PRO A 63 -3.656 6.500 -8.421 1.00 0.00 C ATOM 0 HA PRO A 63 -1.192 4.985 -6.920 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.720 7.524 -5.923 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -1.045 7.315 -7.526 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.908 7.799 -6.726 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.999 8.513 -8.043 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.745 6.464 -8.460 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -3.305 6.654 -9.441 1.00 0.00 H new ATOM 875 N LEU A 64 -2.019 4.159 -4.812 1.00 0.00 N ATOM 876 CA LEU A 64 -2.409 3.705 -3.481 1.00 0.00 C ATOM 877 C LEU A 64 -1.553 4.370 -2.407 1.00 0.00 C ATOM 878 O LEU A 64 -0.328 4.418 -2.518 1.00 0.00 O ATOM 879 CB LEU A 64 -2.281 2.184 -3.381 1.00 0.00 C ATOM 880 CG LEU A 64 -2.133 1.614 -1.970 1.00 0.00 C ATOM 881 CD1 LEU A 64 -3.426 1.782 -1.188 1.00 0.00 C ATOM 882 CD2 LEU A 64 -1.728 0.148 -2.027 1.00 0.00 C ATOM 0 H LEU A 64 -1.267 3.617 -5.239 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.449 3.987 -3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.160 1.734 -3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.418 1.873 -3.969 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.347 2.168 -1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.302 1.371 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.673 2.841 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -4.232 1.255 -1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.627 -0.241 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.491 -0.420 -2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.775 0.054 -2.548 1.00 0.00 H new ATOM 894 N ARG A 65 -2.207 4.880 -1.369 1.00 0.00 N ATOM 895 CA ARG A 65 -1.506 5.541 -0.275 1.00 0.00 C ATOM 896 C ARG A 65 -1.448 4.642 0.956 1.00 0.00 C ATOM 897 O ARG A 65 -2.480 4.291 1.530 1.00 0.00 O ATOM 898 CB ARG A 65 -2.194 6.861 0.077 1.00 0.00 C ATOM 899 CG ARG A 65 -1.310 7.821 0.855 1.00 0.00 C ATOM 900 CD ARG A 65 -1.737 9.266 0.647 1.00 0.00 C ATOM 901 NE ARG A 65 -1.065 10.174 1.572 1.00 0.00 N ATOM 902 CZ ARG A 65 -1.039 11.493 1.418 1.00 0.00 C ATOM 903 NH1 ARG A 65 -1.646 12.055 0.381 1.00 0.00 N ATOM 904 NH2 ARG A 65 -0.407 12.254 2.302 1.00 0.00 N ATOM 0 H ARG A 65 -3.221 4.848 -1.262 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.487 5.746 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -2.522 7.346 -0.842 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -3.089 6.650 0.662 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.353 7.577 1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -0.273 7.698 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -1.517 9.565 -0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.816 9.348 0.779 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.590 9.774 2.381 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -2.134 11.474 -0.300 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -1.625 13.068 0.265 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.060 11.826 3.102 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -0.388 13.267 2.182 1.00 0.00 H new ATOM 918 N ILE A 66 -0.236 4.271 1.356 1.00 0.00 N ATOM 919 CA ILE A 66 -0.044 3.413 2.518 1.00 0.00 C ATOM 920 C ILE A 66 0.540 4.196 3.689 1.00 0.00 C ATOM 921 O ILE A 66 1.707 4.589 3.668 1.00 0.00 O ATOM 922 CB ILE A 66 0.883 2.227 2.196 1.00 0.00 C ATOM 923 CG1 ILE A 66 0.359 1.458 0.981 1.00 0.00 C ATOM 924 CG2 ILE A 66 1.004 1.306 3.401 1.00 0.00 C ATOM 925 CD1 ILE A 66 1.119 0.180 0.701 1.00 0.00 C ATOM 0 H ILE A 66 0.628 4.552 0.892 1.00 0.00 H new ATOM 0 HA ILE A 66 -1.027 3.031 2.793 1.00 0.00 H new ATOM 0 HB ILE A 66 1.874 2.614 1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.693 1.219 1.139 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.411 2.102 0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.663 0.472 3.157 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.418 1.861 4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.019 0.924 3.667 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.693 -0.312 -0.173 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.167 0.414 0.512 1.00 0.00 H new ATOM 0 HD13 ILE A 66 1.045 -0.483 1.563 1.00 0.00 H new ATOM 937 N THR A 67 -0.279 4.419 4.713 1.00 0.00 N ATOM 938 CA THR A 67 0.155 5.155 5.893 1.00 0.00 C ATOM 939 C THR A 67 0.469 4.208 7.046 1.00 0.00 C ATOM 940 O THR A 67 -0.009 3.075 7.080 1.00 0.00 O ATOM 941 CB THR A 67 -0.913 6.165 6.351 1.00 0.00 C ATOM 942 OG1 THR A 67 -2.222 5.655 6.072 1.00 0.00 O ATOM 943 CG2 THR A 67 -0.727 7.504 5.652 1.00 0.00 C ATOM 0 H THR A 67 -1.247 4.100 4.748 1.00 0.00 H new ATOM 0 HA THR A 67 1.059 5.696 5.613 1.00 0.00 H new ATOM 0 HB THR A 67 -0.802 6.314 7.425 1.00 0.00 H new ATOM 0 HG1 THR A 67 -2.895 6.303 6.368 1.00 0.00 H new ATOM 0 HG21 THR A 67 -1.493 8.201 5.992 1.00 0.00 H new ATOM 0 HG22 THR A 67 0.259 7.904 5.889 1.00 0.00 H new ATOM 0 HG23 THR A 67 -0.813 7.367 4.574 1.00 0.00 H new ATOM 951 N GLY A 68 1.277 4.680 7.991 1.00 0.00 N ATOM 952 CA GLY A 68 1.640 3.862 9.133 1.00 0.00 C ATOM 953 C GLY A 68 2.994 4.233 9.705 1.00 0.00 C ATOM 954 O GLY A 68 3.140 5.272 10.350 1.00 0.00 O ATOM 0 H GLY A 68 1.686 5.614 7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 68 0.880 3.968 9.908 1.00 0.00 H new ATOM 0 HA3 GLY A 68 1.649 2.813 8.836 1.00 0.00 H new ATOM 958 N ASP A 69 3.987 3.383 9.470 1.00 0.00 N ATOM 959 CA ASP A 69 5.336 3.626 9.967 1.00 0.00 C ATOM 960 C ASP A 69 6.349 3.592 8.827 1.00 0.00 C ATOM 961 O ASP A 69 6.096 3.041 7.755 1.00 0.00 O ATOM 962 CB ASP A 69 5.707 2.588 11.027 1.00 0.00 C ATOM 963 CG ASP A 69 5.356 3.042 12.430 1.00 0.00 C ATOM 964 OD1 ASP A 69 5.805 4.136 12.829 1.00 0.00 O ATOM 965 OD2 ASP A 69 4.633 2.302 13.130 1.00 0.00 O ATOM 0 H ASP A 69 3.883 2.519 8.938 1.00 0.00 H new ATOM 0 HA ASP A 69 5.357 4.618 10.419 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.191 1.652 10.811 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.776 2.383 10.972 1.00 0.00 H new ATOM 970 N PRO A 70 7.524 4.195 9.061 1.00 0.00 N ATOM 971 CA PRO A 70 8.599 4.248 8.065 1.00 0.00 C ATOM 972 C PRO A 70 9.236 2.883 7.826 1.00 0.00 C ATOM 973 O PRO A 70 9.708 2.592 6.728 1.00 0.00 O ATOM 974 CB PRO A 70 9.613 5.210 8.689 1.00 0.00 C ATOM 975 CG PRO A 70 9.369 5.119 10.156 1.00 0.00 C ATOM 976 CD PRO A 70 7.894 4.872 10.315 1.00 0.00 C ATOM 0 HA PRO A 70 8.235 4.566 7.088 1.00 0.00 H new ATOM 0 HB2 PRO A 70 10.635 4.925 8.439 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.468 6.228 8.326 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.950 4.310 10.599 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.667 6.039 10.659 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.682 4.250 11.185 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.343 5.803 10.447 1.00 0.00 H new ATOM 984 N TYR A 71 9.244 2.051 8.861 1.00 0.00 N ATOM 985 CA TYR A 71 9.825 0.717 8.764 1.00 0.00 C ATOM 986 C TYR A 71 8.770 -0.309 8.362 1.00 0.00 C ATOM 987 O TYR A 71 9.091 -1.379 7.846 1.00 0.00 O ATOM 988 CB TYR A 71 10.460 0.316 10.097 1.00 0.00 C ATOM 989 CG TYR A 71 11.207 -0.997 10.041 1.00 0.00 C ATOM 990 CD1 TYR A 71 10.525 -2.207 10.024 1.00 0.00 C ATOM 991 CD2 TYR A 71 12.596 -1.028 10.003 1.00 0.00 C ATOM 992 CE1 TYR A 71 11.204 -3.409 9.974 1.00 0.00 C ATOM 993 CE2 TYR A 71 13.283 -2.225 9.952 1.00 0.00 C ATOM 994 CZ TYR A 71 12.583 -3.413 9.938 1.00 0.00 C ATOM 995 OH TYR A 71 13.262 -4.609 9.886 1.00 0.00 O ATOM 0 H TYR A 71 8.855 2.276 9.777 1.00 0.00 H new ATOM 0 HA TYR A 71 10.596 0.740 7.994 1.00 0.00 H new ATOM 0 HB2 TYR A 71 11.146 1.101 10.414 1.00 0.00 H new ATOM 0 HB3 TYR A 71 9.680 0.249 10.856 1.00 0.00 H new ATOM 0 HD1 TYR A 71 9.445 -2.208 10.050 1.00 0.00 H new ATOM 0 HD2 TYR A 71 13.148 -0.100 10.014 1.00 0.00 H new ATOM 0 HE1 TYR A 71 10.658 -4.341 9.963 1.00 0.00 H new ATOM 0 HE2 TYR A 71 14.363 -2.231 9.923 1.00 0.00 H new ATOM 0 HH TYR A 71 14.227 -4.437 9.865 1.00 0.00 H new ATOM 1005 N LYS A 72 7.507 0.026 8.602 1.00 0.00 N ATOM 1006 CA LYS A 72 6.401 -0.862 8.265 1.00 0.00 C ATOM 1007 C LYS A 72 5.846 -0.538 6.882 1.00 0.00 C ATOM 1008 O LYS A 72 5.773 -1.407 6.012 1.00 0.00 O ATOM 1009 CB LYS A 72 5.290 -0.749 9.311 1.00 0.00 C ATOM 1010 CG LYS A 72 5.778 -0.935 10.738 1.00 0.00 C ATOM 1011 CD LYS A 72 4.635 -1.287 11.676 1.00 0.00 C ATOM 1012 CE LYS A 72 4.428 -2.791 11.762 1.00 0.00 C ATOM 1013 NZ LYS A 72 3.260 -3.142 12.617 1.00 0.00 N ATOM 0 H LYS A 72 7.224 0.908 9.029 1.00 0.00 H new ATOM 0 HA LYS A 72 6.779 -1.884 8.256 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.817 0.229 9.222 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.524 -1.495 9.098 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.530 -1.724 10.767 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.262 -0.020 11.080 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.843 -0.890 12.670 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.718 -0.812 11.328 1.00 0.00 H new ATOM 0 HE2 LYS A 72 4.280 -3.195 10.761 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.326 -3.259 12.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 2.858 -4.048 12.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 3.567 -3.226 13.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 2.538 -2.398 12.541 1.00 0.00 H new ATOM 1027 N VAL A 73 5.456 0.717 6.684 1.00 0.00 N ATOM 1028 CA VAL A 73 4.910 1.156 5.406 1.00 0.00 C ATOM 1029 C VAL A 73 5.740 0.625 4.242 1.00 0.00 C ATOM 1030 O VAL A 73 5.211 0.345 3.167 1.00 0.00 O ATOM 1031 CB VAL A 73 4.849 2.693 5.319 1.00 0.00 C ATOM 1032 CG1 VAL A 73 4.506 3.135 3.905 1.00 0.00 C ATOM 1033 CG2 VAL A 73 3.841 3.242 6.317 1.00 0.00 C ATOM 0 H VAL A 73 5.508 1.448 7.393 1.00 0.00 H new ATOM 0 HA VAL A 73 3.898 0.755 5.340 1.00 0.00 H new ATOM 0 HB VAL A 73 5.831 3.093 5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 73 4.467 4.224 3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 73 5.268 2.772 3.215 1.00 0.00 H new ATOM 0 HG13 VAL A 73 3.536 2.726 3.621 1.00 0.00 H new ATOM 0 HG21 VAL A 73 3.810 4.329 6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 73 2.854 2.835 6.098 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.136 2.956 7.327 1.00 0.00 H new ATOM 1043 N GLN A 74 7.043 0.489 4.465 1.00 0.00 N ATOM 1044 CA GLN A 74 7.947 -0.008 3.435 1.00 0.00 C ATOM 1045 C GLN A 74 7.685 -1.483 3.147 1.00 0.00 C ATOM 1046 O GLN A 74 7.785 -1.928 2.004 1.00 0.00 O ATOM 1047 CB GLN A 74 9.402 0.190 3.863 1.00 0.00 C ATOM 1048 CG GLN A 74 9.703 -0.337 5.256 1.00 0.00 C ATOM 1049 CD GLN A 74 11.149 -0.763 5.420 1.00 0.00 C ATOM 1050 OE1 GLN A 74 12.022 0.059 5.699 1.00 0.00 O ATOM 1051 NE2 GLN A 74 11.409 -2.053 5.246 1.00 0.00 N ATOM 0 H GLN A 74 7.496 0.716 5.350 1.00 0.00 H new ATOM 0 HA GLN A 74 7.765 0.560 2.523 1.00 0.00 H new ATOM 0 HB2 GLN A 74 10.054 -0.309 3.146 1.00 0.00 H new ATOM 0 HB3 GLN A 74 9.642 1.253 3.826 1.00 0.00 H new ATOM 0 HG2 GLN A 74 9.470 0.434 5.990 1.00 0.00 H new ATOM 0 HG3 GLN A 74 9.052 -1.185 5.468 1.00 0.00 H new ATOM 0 HE21 GLN A 74 10.654 -2.699 5.016 1.00 0.00 H new ATOM 0 HE22 GLN A 74 12.364 -2.398 5.343 1.00 0.00 H new ATOM 1060 N GLN A 75 7.351 -2.234 4.191 1.00 0.00 N ATOM 1061 CA GLN A 75 7.076 -3.659 4.050 1.00 0.00 C ATOM 1062 C GLN A 75 5.798 -3.891 3.251 1.00 0.00 C ATOM 1063 O GLN A 75 5.808 -4.583 2.233 1.00 0.00 O ATOM 1064 CB GLN A 75 6.957 -4.316 5.426 1.00 0.00 C ATOM 1065 CG GLN A 75 8.165 -4.080 6.319 1.00 0.00 C ATOM 1066 CD GLN A 75 8.378 -5.199 7.320 1.00 0.00 C ATOM 1067 OE1 GLN A 75 7.440 -5.641 7.984 1.00 0.00 O ATOM 1068 NE2 GLN A 75 9.617 -5.664 7.433 1.00 0.00 N ATOM 0 H GLN A 75 7.264 -1.880 5.144 1.00 0.00 H new ATOM 0 HA GLN A 75 7.908 -4.111 3.510 1.00 0.00 H new ATOM 0 HB2 GLN A 75 6.066 -3.935 5.926 1.00 0.00 H new ATOM 0 HB3 GLN A 75 6.815 -5.389 5.296 1.00 0.00 H new ATOM 0 HG2 GLN A 75 9.056 -3.978 5.699 1.00 0.00 H new ATOM 0 HG3 GLN A 75 8.039 -3.139 6.854 1.00 0.00 H new ATOM 0 HE21 GLN A 75 10.364 -5.268 6.863 1.00 0.00 H new ATOM 0 HE22 GLN A 75 9.821 -6.417 8.090 1.00 0.00 H new ATOM 1077 N ALA A 76 4.700 -3.306 3.718 1.00 0.00 N ATOM 1078 CA ALA A 76 3.414 -3.448 3.046 1.00 0.00 C ATOM 1079 C ALA A 76 3.533 -3.124 1.560 1.00 0.00 C ATOM 1080 O ALA A 76 3.129 -3.914 0.707 1.00 0.00 O ATOM 1081 CB ALA A 76 2.374 -2.552 3.702 1.00 0.00 C ATOM 0 H ALA A 76 4.675 -2.729 4.559 1.00 0.00 H new ATOM 0 HA ALA A 76 3.095 -4.486 3.141 1.00 0.00 H new ATOM 0 HB1 ALA A 76 1.419 -2.668 3.190 1.00 0.00 H new ATOM 0 HB2 ALA A 76 2.261 -2.832 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 76 2.696 -1.513 3.637 1.00 0.00 H new ATOM 1087 N LYS A 77 4.089 -1.956 1.257 1.00 0.00 N ATOM 1088 CA LYS A 77 4.262 -1.526 -0.126 1.00 0.00 C ATOM 1089 C LYS A 77 4.621 -2.707 -1.021 1.00 0.00 C ATOM 1090 O LYS A 77 4.122 -2.823 -2.140 1.00 0.00 O ATOM 1091 CB LYS A 77 5.350 -0.454 -0.216 1.00 0.00 C ATOM 1092 CG LYS A 77 5.922 -0.285 -1.613 1.00 0.00 C ATOM 1093 CD LYS A 77 7.061 0.721 -1.631 1.00 0.00 C ATOM 1094 CE LYS A 77 8.402 0.049 -1.381 1.00 0.00 C ATOM 1095 NZ LYS A 77 8.702 -0.069 0.072 1.00 0.00 N ATOM 0 H LYS A 77 4.428 -1.290 1.951 1.00 0.00 H new ATOM 0 HA LYS A 77 3.317 -1.105 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.938 0.499 0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.158 -0.709 0.470 1.00 0.00 H new ATOM 0 HG2 LYS A 77 6.279 -1.247 -1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 77 5.135 0.043 -2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 77 7.082 1.231 -2.594 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.887 1.483 -0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.401 -0.943 -1.833 1.00 0.00 H new ATOM 0 HE3 LYS A 77 9.191 0.621 -1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.729 -0.156 0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.357 0.778 0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.229 -0.912 0.457 1.00 0.00 H new ATOM 1109 N GLU A 78 5.488 -3.582 -0.521 1.00 0.00 N ATOM 1110 CA GLU A 78 5.913 -4.754 -1.277 1.00 0.00 C ATOM 1111 C GLU A 78 4.798 -5.795 -1.338 1.00 0.00 C ATOM 1112 O GLU A 78 4.576 -6.422 -2.374 1.00 0.00 O ATOM 1113 CB GLU A 78 7.165 -5.369 -0.648 1.00 0.00 C ATOM 1114 CG GLU A 78 8.372 -4.446 -0.671 1.00 0.00 C ATOM 1115 CD GLU A 78 9.115 -4.491 -1.992 1.00 0.00 C ATOM 1116 OE1 GLU A 78 9.926 -5.421 -2.185 1.00 0.00 O ATOM 1117 OE2 GLU A 78 8.887 -3.595 -2.832 1.00 0.00 O ATOM 0 H GLU A 78 5.910 -3.501 0.404 1.00 0.00 H new ATOM 0 HA GLU A 78 6.146 -4.434 -2.293 1.00 0.00 H new ATOM 0 HB2 GLU A 78 6.946 -5.642 0.384 1.00 0.00 H new ATOM 0 HB3 GLU A 78 7.412 -6.290 -1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 78 8.047 -3.424 -0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 78 9.052 -4.723 0.134 1.00 0.00 H new ATOM 1124 N MET A 79 4.100 -5.973 -0.221 1.00 0.00 N ATOM 1125 CA MET A 79 3.009 -6.936 -0.148 1.00 0.00 C ATOM 1126 C MET A 79 1.937 -6.624 -1.188 1.00 0.00 C ATOM 1127 O MET A 79 1.330 -7.530 -1.759 1.00 0.00 O ATOM 1128 CB MET A 79 2.392 -6.935 1.253 1.00 0.00 C ATOM 1129 CG MET A 79 3.190 -7.737 2.268 1.00 0.00 C ATOM 1130 SD MET A 79 2.155 -8.441 3.565 1.00 0.00 S ATOM 1131 CE MET A 79 1.172 -7.016 4.025 1.00 0.00 C ATOM 0 H MET A 79 4.271 -5.463 0.645 1.00 0.00 H new ATOM 0 HA MET A 79 3.417 -7.925 -0.358 1.00 0.00 H new ATOM 0 HB2 MET A 79 2.305 -5.906 1.602 1.00 0.00 H new ATOM 0 HB3 MET A 79 1.381 -7.339 1.196 1.00 0.00 H new ATOM 0 HG2 MET A 79 3.720 -8.540 1.755 1.00 0.00 H new ATOM 0 HG3 MET A 79 3.946 -7.094 2.720 1.00 0.00 H new ATOM 0 HE1 MET A 79 1.033 -7.004 5.106 1.00 0.00 H new ATOM 0 HE2 MET A 79 1.684 -6.105 3.715 1.00 0.00 H new ATOM 0 HE3 MET A 79 0.200 -7.071 3.535 1.00 0.00 H new ATOM 1141 N VAL A 80 1.709 -5.337 -1.428 1.00 0.00 N ATOM 1142 CA VAL A 80 0.711 -4.906 -2.400 1.00 0.00 C ATOM 1143 C VAL A 80 1.251 -5.004 -3.822 1.00 0.00 C ATOM 1144 O VAL A 80 0.633 -5.621 -4.691 1.00 0.00 O ATOM 1145 CB VAL A 80 0.257 -3.458 -2.133 1.00 0.00 C ATOM 1146 CG1 VAL A 80 -0.868 -3.069 -3.080 1.00 0.00 C ATOM 1147 CG2 VAL A 80 -0.174 -3.294 -0.684 1.00 0.00 C ATOM 0 H VAL A 80 2.202 -4.575 -0.963 1.00 0.00 H new ATOM 0 HA VAL A 80 -0.145 -5.573 -2.293 1.00 0.00 H new ATOM 0 HB VAL A 80 1.100 -2.791 -2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -1.176 -2.043 -2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -0.520 -3.146 -4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -1.716 -3.738 -2.932 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.491 -2.265 -0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -1.003 -3.970 -0.472 1.00 0.00 H new ATOM 0 HG23 VAL A 80 0.663 -3.529 -0.027 1.00 0.00 H new ATOM 1157 N LEU A 81 2.407 -4.393 -4.053 1.00 0.00 N ATOM 1158 CA LEU A 81 3.032 -4.412 -5.372 1.00 0.00 C ATOM 1159 C LEU A 81 3.126 -5.836 -5.910 1.00 0.00 C ATOM 1160 O LEU A 81 2.925 -6.074 -7.100 1.00 0.00 O ATOM 1161 CB LEU A 81 4.427 -3.787 -5.305 1.00 0.00 C ATOM 1162 CG LEU A 81 4.475 -2.265 -5.164 1.00 0.00 C ATOM 1163 CD1 LEU A 81 5.881 -1.805 -4.814 1.00 0.00 C ATOM 1164 CD2 LEU A 81 3.995 -1.595 -6.443 1.00 0.00 C ATOM 0 H LEU A 81 2.931 -3.878 -3.345 1.00 0.00 H new ATOM 0 HA LEU A 81 2.410 -3.828 -6.050 1.00 0.00 H new ATOM 0 HB2 LEU A 81 4.960 -4.227 -4.462 1.00 0.00 H new ATOM 0 HB3 LEU A 81 4.972 -4.066 -6.207 1.00 0.00 H new ATOM 0 HG LEU A 81 3.808 -1.974 -4.353 1.00 0.00 H new ATOM 0 HD11 LEU A 81 5.895 -0.719 -4.718 1.00 0.00 H new ATOM 0 HD12 LEU A 81 6.187 -2.257 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 81 6.570 -2.108 -5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 81 4.036 -0.512 -6.324 1.00 0.00 H new ATOM 0 HD22 LEU A 81 4.636 -1.894 -7.273 1.00 0.00 H new ATOM 0 HD23 LEU A 81 2.969 -1.899 -6.650 1.00 0.00 H new ATOM 1176 N GLU A 82 3.429 -6.779 -5.024 1.00 0.00 N ATOM 1177 CA GLU A 82 3.547 -8.180 -5.410 1.00 0.00 C ATOM 1178 C GLU A 82 2.177 -8.777 -5.719 1.00 0.00 C ATOM 1179 O GLU A 82 2.072 -9.805 -6.390 1.00 0.00 O ATOM 1180 CB GLU A 82 4.227 -8.984 -4.300 1.00 0.00 C ATOM 1181 CG GLU A 82 4.651 -10.378 -4.729 1.00 0.00 C ATOM 1182 CD GLU A 82 5.007 -11.268 -3.554 1.00 0.00 C ATOM 1183 OE1 GLU A 82 4.327 -11.172 -2.511 1.00 0.00 O ATOM 1184 OE2 GLU A 82 5.966 -12.058 -3.676 1.00 0.00 O ATOM 0 H GLU A 82 3.597 -6.598 -4.034 1.00 0.00 H new ATOM 0 HA GLU A 82 4.158 -8.231 -6.311 1.00 0.00 H new ATOM 0 HB2 GLU A 82 5.104 -8.438 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.546 -9.065 -3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 82 3.844 -10.840 -5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 82 5.510 -10.303 -5.396 1.00 0.00 H new ATOM 1191 N LEU A 83 1.130 -8.126 -5.225 1.00 0.00 N ATOM 1192 CA LEU A 83 -0.235 -8.591 -5.447 1.00 0.00 C ATOM 1193 C LEU A 83 -0.668 -8.340 -6.887 1.00 0.00 C ATOM 1194 O LEU A 83 -1.289 -9.197 -7.517 1.00 0.00 O ATOM 1195 CB LEU A 83 -1.196 -7.892 -4.484 1.00 0.00 C ATOM 1196 CG LEU A 83 -2.538 -8.587 -4.252 1.00 0.00 C ATOM 1197 CD1 LEU A 83 -3.280 -8.766 -5.567 1.00 0.00 C ATOM 1198 CD2 LEU A 83 -2.331 -9.930 -3.567 1.00 0.00 C ATOM 0 H LEU A 83 1.200 -7.274 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.262 -9.665 -5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.697 -7.780 -3.522 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.390 -6.888 -4.861 1.00 0.00 H new ATOM 0 HG LEU A 83 -3.144 -7.958 -3.599 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -4.233 -9.262 -5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -3.460 -7.791 -6.019 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -2.679 -9.374 -6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -3.296 -10.411 -3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -1.707 -10.566 -4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -1.841 -9.776 -2.605 1.00 0.00 H new ATOM 1210 N ILE A 84 -0.335 -7.162 -7.403 1.00 0.00 N ATOM 1211 CA ILE A 84 -0.687 -6.800 -8.771 1.00 0.00 C ATOM 1212 C ILE A 84 0.354 -7.313 -9.760 1.00 0.00 C ATOM 1213 O ILE A 84 0.069 -7.477 -10.947 1.00 0.00 O ATOM 1214 CB ILE A 84 -0.824 -5.275 -8.932 1.00 0.00 C ATOM 1215 CG1 ILE A 84 0.513 -4.587 -8.647 1.00 0.00 C ATOM 1216 CG2 ILE A 84 -1.908 -4.740 -8.007 1.00 0.00 C ATOM 1217 CD1 ILE A 84 1.383 -4.428 -9.874 1.00 0.00 C ATOM 0 H ILE A 84 0.178 -6.442 -6.895 1.00 0.00 H new ATOM 0 HA ILE A 84 -1.648 -7.267 -8.984 1.00 0.00 H new ATOM 0 HB ILE A 84 -1.111 -5.058 -9.961 1.00 0.00 H new ATOM 0 HG12 ILE A 84 0.322 -3.604 -8.217 1.00 0.00 H new ATOM 0 HG13 ILE A 84 1.057 -5.163 -7.898 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.993 -3.661 -8.132 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -2.860 -5.210 -8.253 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.648 -4.966 -6.973 1.00 0.00 H new ATOM 0 HD11 ILE A 84 2.314 -3.933 -9.598 1.00 0.00 H new ATOM 0 HD12 ILE A 84 1.604 -5.410 -10.293 1.00 0.00 H new ATOM 0 HD13 ILE A 84 0.859 -3.827 -10.616 1.00 0.00 H new