USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 15 ASN : amide:sc= -14.3! C(o=-14!,f=-10!) USER MOD Single : A 19 SER OG : rot 56:sc= -2.28! USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 7:sc= 0.0217 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.579 K(o=-0.58,f=-4.7!) USER MOD Single : A 69 THR OG1 : rot -53:sc= 0.155 USER MOD Single : A 71 MET CE :methyl 153:sc= -0.584 (180deg=-2.03!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -9.36! C(o=-9.4!,f=-13!) USER MOD Single : A 79 HIS : no HD1:sc= -22.6! C(o=-23!,f=-26!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -0.82 USER MOD Single : A 83 HIS : no HD1:sc= -4.98! C(o=-5!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 3.740 2.500 -5.253 1.00 0.00 N ATOM 148 CA LEU A 12 5.150 2.290 -5.556 1.00 0.00 C ATOM 149 C LEU A 12 5.838 3.623 -5.784 1.00 0.00 C ATOM 150 O LEU A 12 5.441 4.394 -6.659 1.00 0.00 O ATOM 151 CB LEU A 12 5.314 1.425 -6.802 1.00 0.00 C ATOM 152 CG LEU A 12 5.517 -0.072 -6.562 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.288 -0.857 -6.994 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.739 -0.531 -7.325 1.00 0.00 C ATOM 0 HA LEU A 12 5.605 1.780 -4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.431 1.555 -7.428 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.166 1.800 -7.370 1.00 0.00 H new ATOM 0 HG LEU A 12 5.666 -0.251 -5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.453 -1.919 -6.815 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.423 -0.523 -6.421 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.106 -0.692 -8.056 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.892 -1.598 -7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.594 -0.346 -8.389 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.613 0.019 -6.977 1.00 0.00 H new ATOM 166 N GLN A 13 6.870 3.896 -5.004 1.00 0.00 N ATOM 167 CA GLN A 13 7.597 5.142 -5.145 1.00 0.00 C ATOM 168 C GLN A 13 8.986 4.894 -5.666 1.00 0.00 C ATOM 169 O GLN A 13 9.981 5.302 -5.070 1.00 0.00 O ATOM 170 CB GLN A 13 7.662 5.872 -3.832 1.00 0.00 C ATOM 171 CG GLN A 13 6.314 5.972 -3.148 1.00 0.00 C ATOM 172 CD GLN A 13 6.050 7.344 -2.562 1.00 0.00 C ATOM 173 OE1 GLN A 13 6.916 7.935 -1.917 1.00 0.00 O ATOM 174 NE2 GLN A 13 4.846 7.858 -2.785 1.00 0.00 N ATOM 0 H GLN A 13 7.220 3.276 -4.273 1.00 0.00 H new ATOM 0 HA GLN A 13 7.061 5.763 -5.863 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.362 5.361 -3.172 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.055 6.875 -3.998 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.529 5.732 -3.866 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.259 5.227 -2.354 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.159 7.332 -3.325 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.608 8.779 -2.416 1.00 0.00 H new ATOM 183 N GLU A 14 9.015 4.205 -6.779 1.00 0.00 N ATOM 184 CA GLU A 14 10.254 3.838 -7.453 1.00 0.00 C ATOM 185 C GLU A 14 11.457 4.435 -6.749 1.00 0.00 C ATOM 186 O GLU A 14 11.589 5.652 -6.610 1.00 0.00 O ATOM 187 CB GLU A 14 10.249 4.265 -8.915 1.00 0.00 C ATOM 188 CG GLU A 14 10.747 3.185 -9.869 1.00 0.00 C ATOM 189 CD GLU A 14 9.883 3.057 -11.109 1.00 0.00 C ATOM 190 OE1 GLU A 14 9.551 4.099 -11.713 1.00 0.00 O ATOM 191 OE2 GLU A 14 9.539 1.914 -11.478 1.00 0.00 O ATOM 0 H GLU A 14 8.175 3.875 -7.255 1.00 0.00 H new ATOM 0 HA GLU A 14 10.324 2.751 -7.414 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.235 4.549 -9.198 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.872 5.152 -9.028 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.771 3.412 -10.166 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.771 2.228 -9.348 1.00 0.00 H new ATOM 198 N ASN A 15 12.309 3.553 -6.292 1.00 0.00 N ATOM 199 CA ASN A 15 13.509 3.921 -5.566 1.00 0.00 C ATOM 200 C ASN A 15 14.522 4.655 -6.427 1.00 0.00 C ATOM 201 O ASN A 15 15.115 4.077 -7.336 1.00 0.00 O ATOM 202 CB ASN A 15 14.153 2.676 -4.993 1.00 0.00 C ATOM 203 CG ASN A 15 14.158 2.667 -3.486 1.00 0.00 C ATOM 204 OD1 ASN A 15 13.793 3.649 -2.840 1.00 0.00 O ATOM 205 ND2 ASN A 15 14.577 1.550 -2.922 1.00 0.00 N ATOM 0 H ASN A 15 12.192 2.547 -6.412 1.00 0.00 H new ATOM 0 HA ASN A 15 13.204 4.603 -4.772 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.621 1.796 -5.356 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.178 2.601 -5.356 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.609 1.473 -1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 15 14.869 0.764 -3.503 1.00 0.00 H new ATOM 212 N PRO A 16 14.766 5.936 -6.120 1.00 0.00 N ATOM 213 CA PRO A 16 15.744 6.743 -6.829 1.00 0.00 C ATOM 214 C PRO A 16 17.127 6.545 -6.229 1.00 0.00 C ATOM 215 O PRO A 16 18.060 7.304 -6.491 1.00 0.00 O ATOM 216 CB PRO A 16 15.240 8.161 -6.591 1.00 0.00 C ATOM 217 CG PRO A 16 14.595 8.111 -5.243 1.00 0.00 C ATOM 218 CD PRO A 16 14.132 6.687 -5.024 1.00 0.00 C ATOM 0 HA PRO A 16 15.840 6.494 -7.886 1.00 0.00 H new ATOM 0 HB2 PRO A 16 16.058 8.881 -6.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 14.529 8.463 -7.360 1.00 0.00 H new ATOM 0 HG2 PRO A 16 15.300 8.410 -4.467 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.753 8.802 -5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.444 6.311 -4.050 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.045 6.610 -5.063 1.00 0.00 H new ATOM 226 N PHE A 17 17.229 5.503 -5.414 1.00 0.00 N ATOM 227 CA PHE A 17 18.466 5.146 -4.739 1.00 0.00 C ATOM 228 C PHE A 17 19.147 3.996 -5.460 1.00 0.00 C ATOM 229 O PHE A 17 20.231 4.144 -6.026 1.00 0.00 O ATOM 230 CB PHE A 17 18.157 4.721 -3.306 1.00 0.00 C ATOM 231 CG PHE A 17 19.197 5.143 -2.320 1.00 0.00 C ATOM 232 CD1 PHE A 17 19.262 6.455 -1.892 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.109 4.228 -1.825 1.00 0.00 C ATOM 234 CE1 PHE A 17 20.223 6.854 -0.984 1.00 0.00 C ATOM 235 CE2 PHE A 17 21.073 4.618 -0.916 1.00 0.00 C ATOM 236 CZ PHE A 17 21.131 5.934 -0.495 1.00 0.00 C ATOM 0 H PHE A 17 16.450 4.879 -5.203 1.00 0.00 H new ATOM 0 HA PHE A 17 19.129 6.011 -4.739 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.196 5.142 -3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.054 3.636 -3.272 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.554 7.176 -2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.067 3.200 -2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 17 20.265 7.882 -0.657 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.780 3.896 -0.535 1.00 0.00 H new ATOM 0 HZ PHE A 17 21.885 6.242 0.215 1.00 0.00 H new ATOM 246 N PHE A 18 18.482 2.850 -5.434 1.00 0.00 N ATOM 247 CA PHE A 18 18.981 1.647 -6.079 1.00 0.00 C ATOM 248 C PHE A 18 18.937 1.818 -7.589 1.00 0.00 C ATOM 249 O PHE A 18 19.638 1.129 -8.331 1.00 0.00 O ATOM 250 CB PHE A 18 18.129 0.452 -5.648 1.00 0.00 C ATOM 251 CG PHE A 18 18.531 -0.854 -6.269 1.00 0.00 C ATOM 252 CD1 PHE A 18 18.447 -1.042 -7.637 1.00 0.00 C ATOM 253 CD2 PHE A 18 18.988 -1.896 -5.480 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.813 -2.246 -8.210 1.00 0.00 C ATOM 255 CE2 PHE A 18 19.356 -3.103 -6.045 1.00 0.00 C ATOM 256 CZ PHE A 18 19.269 -3.278 -7.413 1.00 0.00 C ATOM 0 H PHE A 18 17.584 2.729 -4.966 1.00 0.00 H new ATOM 0 HA PHE A 18 20.015 1.470 -5.781 1.00 0.00 H new ATOM 0 HB2 PHE A 18 18.182 0.356 -4.564 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.088 0.654 -5.899 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.091 -0.239 -8.265 1.00 0.00 H new ATOM 0 HD2 PHE A 18 19.058 -1.764 -4.410 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.742 -2.379 -9.279 1.00 0.00 H new ATOM 0 HE2 PHE A 18 19.711 -3.908 -5.418 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.557 -4.219 -7.858 1.00 0.00 H new ATOM 266 N SER A 19 18.101 2.752 -8.027 1.00 0.00 N ATOM 267 CA SER A 19 17.935 3.048 -9.439 1.00 0.00 C ATOM 268 C SER A 19 19.217 2.770 -10.217 1.00 0.00 C ATOM 269 O SER A 19 20.237 3.427 -10.016 1.00 0.00 O ATOM 270 CB SER A 19 17.524 4.510 -9.628 1.00 0.00 C ATOM 271 OG SER A 19 16.177 4.720 -9.246 1.00 0.00 O ATOM 0 H SER A 19 17.521 3.323 -7.412 1.00 0.00 H new ATOM 0 HA SER A 19 17.151 2.398 -9.826 1.00 0.00 H new ATOM 0 HB2 SER A 19 18.176 5.153 -9.036 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.657 4.795 -10.672 1.00 0.00 H new ATOM 0 HG SER A 19 16.049 4.422 -8.321 1.00 0.00 H new ATOM 277 N GLN A 20 19.143 1.797 -11.110 1.00 0.00 N ATOM 278 CA GLN A 20 20.277 1.417 -11.941 1.00 0.00 C ATOM 279 C GLN A 20 19.873 1.429 -13.410 1.00 0.00 C ATOM 280 O GLN A 20 18.686 1.477 -13.728 1.00 0.00 O ATOM 281 CB GLN A 20 20.780 0.027 -11.545 1.00 0.00 C ATOM 282 CG GLN A 20 21.429 -0.017 -10.171 1.00 0.00 C ATOM 283 CD GLN A 20 22.926 -0.244 -10.242 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.703 0.701 -10.379 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.340 -1.503 -10.151 1.00 0.00 N ATOM 0 H GLN A 20 18.300 1.249 -11.280 1.00 0.00 H new ATOM 0 HA GLN A 20 21.082 2.137 -11.789 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.944 -0.672 -11.565 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.500 -0.315 -12.289 1.00 0.00 H new ATOM 0 HG2 GLN A 20 21.231 0.919 -9.649 1.00 0.00 H new ATOM 0 HG3 GLN A 20 20.972 -0.812 -9.582 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.661 -2.256 -10.038 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.336 -1.717 -10.194 1.00 0.00 H new ATOM 294 N PRO A 21 20.849 1.385 -14.329 1.00 0.00 N ATOM 295 CA PRO A 21 20.572 1.390 -15.766 1.00 0.00 C ATOM 296 C PRO A 21 19.443 0.434 -16.138 1.00 0.00 C ATOM 297 O PRO A 21 19.686 -0.684 -16.593 1.00 0.00 O ATOM 298 CB PRO A 21 21.896 0.927 -16.372 1.00 0.00 C ATOM 299 CG PRO A 21 22.930 1.395 -15.407 1.00 0.00 C ATOM 300 CD PRO A 21 22.295 1.324 -14.042 1.00 0.00 C ATOM 0 HA PRO A 21 20.242 2.366 -16.123 1.00 0.00 H new ATOM 0 HB2 PRO A 21 21.922 -0.156 -16.488 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.052 1.357 -17.361 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.820 0.767 -15.455 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.245 2.413 -15.637 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.562 0.404 -13.523 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.613 2.152 -13.408 1.00 0.00 H new ATOM 308 N GLY A 22 18.206 0.882 -15.937 1.00 0.00 N ATOM 309 CA GLY A 22 17.056 0.056 -16.252 1.00 0.00 C ATOM 310 C GLY A 22 16.421 -0.557 -15.016 1.00 0.00 C ATOM 311 O GLY A 22 15.951 -1.694 -15.053 1.00 0.00 O ATOM 0 H GLY A 22 17.981 1.803 -15.561 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.314 0.658 -16.777 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.360 -0.740 -16.932 1.00 0.00 H new ATOM 315 N ALA A 23 16.410 0.195 -13.916 1.00 0.00 N ATOM 316 CA ALA A 23 15.832 -0.291 -12.665 1.00 0.00 C ATOM 317 C ALA A 23 15.942 0.745 -11.570 1.00 0.00 C ATOM 318 O ALA A 23 16.987 0.922 -10.953 1.00 0.00 O ATOM 319 CB ALA A 23 16.497 -1.590 -12.255 1.00 0.00 C ATOM 0 H ALA A 23 16.793 1.139 -13.866 1.00 0.00 H new ATOM 0 HA ALA A 23 14.771 -0.479 -12.827 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.059 -1.944 -11.322 1.00 0.00 H new ATOM 0 HB2 ALA A 23 16.346 -2.338 -13.033 1.00 0.00 H new ATOM 0 HB3 ALA A 23 17.565 -1.424 -12.115 1.00 0.00 H new ATOM 325 N PRO A 24 14.838 1.452 -11.352 1.00 0.00 N ATOM 326 CA PRO A 24 14.714 2.515 -10.378 1.00 0.00 C ATOM 327 C PRO A 24 13.984 2.084 -9.110 1.00 0.00 C ATOM 328 O PRO A 24 13.261 2.868 -8.500 1.00 0.00 O ATOM 329 CB PRO A 24 13.890 3.517 -11.179 1.00 0.00 C ATOM 330 CG PRO A 24 13.046 2.690 -12.113 1.00 0.00 C ATOM 331 CD PRO A 24 13.586 1.290 -12.081 1.00 0.00 C ATOM 0 HA PRO A 24 15.669 2.883 -10.002 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.268 4.126 -10.523 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.534 4.200 -11.733 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.001 2.706 -11.803 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.084 3.094 -13.125 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.907 0.604 -11.574 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.748 0.895 -13.084 1.00 0.00 H new ATOM 339 N ILE A 25 14.209 0.835 -8.725 1.00 0.00 N ATOM 340 CA ILE A 25 13.617 0.237 -7.536 1.00 0.00 C ATOM 341 C ILE A 25 12.353 0.931 -7.066 1.00 0.00 C ATOM 342 O ILE A 25 11.826 1.802 -7.748 1.00 0.00 O ATOM 343 CB ILE A 25 14.659 0.131 -6.417 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.705 -0.844 -6.880 1.00 0.00 C ATOM 345 CG2 ILE A 25 14.027 -0.384 -5.141 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.067 -2.104 -7.407 1.00 0.00 C ATOM 0 H ILE A 25 14.818 0.198 -9.239 1.00 0.00 H new ATOM 0 HA ILE A 25 13.299 -0.767 -7.817 1.00 0.00 H new ATOM 0 HB ILE A 25 15.087 1.112 -6.209 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.315 -0.387 -7.659 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.373 -1.087 -6.054 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.785 -0.451 -4.361 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.239 0.299 -4.824 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.601 -1.371 -5.319 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.843 -2.795 -7.736 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.477 -2.571 -6.618 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.419 -1.859 -8.248 1.00 0.00 H new ATOM 358 N LEU A 26 11.807 0.469 -5.942 1.00 0.00 N ATOM 359 CA LEU A 26 10.544 0.983 -5.452 1.00 0.00 C ATOM 360 C LEU A 26 10.363 0.842 -3.966 1.00 0.00 C ATOM 361 O LEU A 26 11.306 0.661 -3.203 1.00 0.00 O ATOM 362 CB LEU A 26 9.470 0.181 -6.138 1.00 0.00 C ATOM 363 CG LEU A 26 10.040 -0.676 -7.249 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.207 -1.916 -7.479 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.173 0.118 -8.536 1.00 0.00 C ATOM 0 H LEU A 26 12.223 -0.258 -5.360 1.00 0.00 H new ATOM 0 HA LEU A 26 10.503 2.051 -5.664 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.967 -0.454 -5.409 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.717 0.855 -6.547 1.00 0.00 H new ATOM 0 HG LEU A 26 11.034 -0.994 -6.934 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.647 -2.506 -8.283 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.180 -2.511 -6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.193 -1.627 -7.754 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.585 -0.521 -9.317 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.192 0.480 -8.843 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.838 0.966 -8.373 1.00 0.00 H new ATOM 377 N GLN A 27 9.106 0.923 -3.587 1.00 0.00 N ATOM 378 CA GLN A 27 8.714 0.798 -2.188 1.00 0.00 C ATOM 379 C GLN A 27 7.298 1.320 -1.937 1.00 0.00 C ATOM 380 O GLN A 27 7.105 2.259 -1.166 1.00 0.00 O ATOM 381 CB GLN A 27 9.714 1.540 -1.303 1.00 0.00 C ATOM 382 CG GLN A 27 9.232 1.747 0.123 1.00 0.00 C ATOM 383 CD GLN A 27 10.266 1.333 1.151 1.00 0.00 C ATOM 384 OE1 GLN A 27 10.379 0.157 1.497 1.00 0.00 O ATOM 385 NE2 GLN A 27 11.027 2.303 1.646 1.00 0.00 N ATOM 0 H GLN A 27 8.328 1.076 -4.229 1.00 0.00 H new ATOM 0 HA GLN A 27 8.717 -0.263 -1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.651 0.983 -1.283 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.930 2.511 -1.749 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.980 2.797 0.269 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.318 1.175 0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.898 3.264 1.330 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.740 2.087 2.342 1.00 0.00 H new ATOM 394 N CYS A 28 6.312 0.691 -2.582 1.00 0.00 N ATOM 395 CA CYS A 28 4.903 1.071 -2.422 1.00 0.00 C ATOM 396 C CYS A 28 4.698 1.891 -1.152 1.00 0.00 C ATOM 397 O CYS A 28 4.376 1.348 -0.095 1.00 0.00 O ATOM 398 CB CYS A 28 4.017 -0.183 -2.381 1.00 0.00 C ATOM 399 SG CYS A 28 2.224 0.147 -2.336 1.00 0.00 S ATOM 0 H CYS A 28 6.463 -0.088 -3.223 1.00 0.00 H new ATOM 0 HA CYS A 28 4.620 1.684 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.237 -0.795 -3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.286 -0.772 -1.504 1.00 0.00 H new ATOM 892 N VAL A 61 1.279 -3.535 1.132 1.00 0.00 N ATOM 893 CA VAL A 61 2.301 -4.546 1.377 1.00 0.00 C ATOM 894 C VAL A 61 2.620 -5.312 0.097 1.00 0.00 C ATOM 895 O VAL A 61 2.522 -6.538 0.050 1.00 0.00 O ATOM 896 CB VAL A 61 1.870 -5.539 2.472 1.00 0.00 C ATOM 897 CG1 VAL A 61 2.405 -5.100 3.825 1.00 0.00 C ATOM 898 CG2 VAL A 61 0.354 -5.676 2.511 1.00 0.00 C ATOM 0 HA VAL A 61 3.193 -4.021 1.719 1.00 0.00 H new ATOM 0 HB VAL A 61 2.291 -6.516 2.235 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.092 -5.812 4.589 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.494 -5.060 3.790 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.014 -4.112 4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.072 -6.382 3.292 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.094 -4.705 2.722 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -0.003 -6.039 1.547 1.00 0.00 H new ATOM 908 N ALA A 62 3.004 -4.565 -0.934 1.00 0.00 N ATOM 909 CA ALA A 62 3.348 -5.128 -2.237 1.00 0.00 C ATOM 910 C ALA A 62 2.795 -6.535 -2.442 1.00 0.00 C ATOM 911 O ALA A 62 3.297 -7.502 -1.867 1.00 0.00 O ATOM 912 CB ALA A 62 4.853 -5.133 -2.430 1.00 0.00 C ATOM 0 H ALA A 62 3.086 -3.549 -0.890 1.00 0.00 H new ATOM 0 HA ALA A 62 2.881 -4.487 -2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.093 -5.556 -3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.230 -4.112 -2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.318 -5.735 -1.649 1.00 0.00 H new ATOM 918 N LYS A 63 1.788 -6.647 -3.302 1.00 0.00 N ATOM 919 CA LYS A 63 1.195 -7.935 -3.627 1.00 0.00 C ATOM 920 C LYS A 63 2.282 -8.861 -4.140 1.00 0.00 C ATOM 921 O LYS A 63 2.295 -10.061 -3.865 1.00 0.00 O ATOM 922 CB LYS A 63 0.124 -7.757 -4.702 1.00 0.00 C ATOM 923 CG LYS A 63 -0.743 -8.987 -4.915 1.00 0.00 C ATOM 924 CD LYS A 63 -1.495 -8.913 -6.236 1.00 0.00 C ATOM 925 CE LYS A 63 -2.712 -8.007 -6.135 1.00 0.00 C ATOM 926 NZ LYS A 63 -3.040 -7.369 -7.441 1.00 0.00 N ATOM 0 H LYS A 63 1.365 -5.856 -3.787 1.00 0.00 H new ATOM 0 HA LYS A 63 0.734 -8.361 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.515 -6.917 -4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.608 -7.498 -5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.120 -9.881 -4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.454 -9.080 -4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.828 -8.543 -7.015 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.809 -9.914 -6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.568 -8.586 -5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.528 -7.234 -5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.875 -6.760 -7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.233 -6.796 -7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.241 -8.106 -8.147 1.00 0.00 H new ATOM 940 N SER A 64 3.206 -8.262 -4.877 1.00 0.00 N ATOM 941 CA SER A 64 4.338 -8.971 -5.442 1.00 0.00 C ATOM 942 C SER A 64 5.557 -8.066 -5.387 1.00 0.00 C ATOM 943 O SER A 64 5.442 -6.852 -5.563 1.00 0.00 O ATOM 944 CB SER A 64 4.055 -9.396 -6.884 1.00 0.00 C ATOM 945 OG SER A 64 3.186 -10.514 -6.922 1.00 0.00 O ATOM 0 H SER A 64 3.189 -7.267 -5.099 1.00 0.00 H new ATOM 0 HA SER A 64 4.521 -9.876 -4.862 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.609 -8.565 -7.431 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.991 -9.641 -7.385 1.00 0.00 H new ATOM 0 HG SER A 64 2.860 -10.706 -6.018 1.00 0.00 H new ATOM 951 N TYR A 65 6.715 -8.639 -5.114 1.00 0.00 N ATOM 952 CA TYR A 65 7.925 -7.842 -5.006 1.00 0.00 C ATOM 953 C TYR A 65 9.038 -8.345 -5.895 1.00 0.00 C ATOM 954 O TYR A 65 9.070 -9.511 -6.289 1.00 0.00 O ATOM 955 CB TYR A 65 8.423 -7.842 -3.568 1.00 0.00 C ATOM 956 CG TYR A 65 8.180 -9.136 -2.827 1.00 0.00 C ATOM 957 CD1 TYR A 65 8.325 -10.362 -3.462 1.00 0.00 C ATOM 958 CD2 TYR A 65 7.811 -9.129 -1.489 1.00 0.00 C ATOM 959 CE1 TYR A 65 8.108 -11.547 -2.784 1.00 0.00 C ATOM 960 CE2 TYR A 65 7.594 -10.308 -0.803 1.00 0.00 C ATOM 961 CZ TYR A 65 7.743 -11.514 -1.454 1.00 0.00 C ATOM 962 OH TYR A 65 7.528 -12.690 -0.774 1.00 0.00 O ATOM 0 H TYR A 65 6.844 -9.640 -4.965 1.00 0.00 H new ATOM 0 HA TYR A 65 7.661 -6.835 -5.328 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.492 -7.631 -3.566 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.937 -7.030 -3.027 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.612 -10.390 -4.503 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.692 -8.186 -0.976 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.224 -12.493 -3.292 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.309 -10.285 0.238 1.00 0.00 H new ATOM 0 HH TYR A 65 7.279 -12.491 0.153 1.00 0.00 H new ATOM 972 N ASN A 66 9.986 -7.459 -6.156 1.00 0.00 N ATOM 973 CA ASN A 66 11.151 -7.819 -6.946 1.00 0.00 C ATOM 974 C ASN A 66 12.384 -7.436 -6.167 1.00 0.00 C ATOM 975 O ASN A 66 13.444 -7.132 -6.714 1.00 0.00 O ATOM 976 CB ASN A 66 11.133 -7.153 -8.311 1.00 0.00 C ATOM 977 CG ASN A 66 10.892 -8.137 -9.437 1.00 0.00 C ATOM 978 OD1 ASN A 66 9.772 -8.606 -9.641 1.00 0.00 O ATOM 979 ND2 ASN A 66 11.948 -8.456 -10.175 1.00 0.00 N ATOM 0 H ASN A 66 9.972 -6.491 -5.834 1.00 0.00 H new ATOM 0 HA ASN A 66 11.146 -8.893 -7.131 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.355 -6.389 -8.328 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.083 -6.644 -8.475 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.850 -9.115 -10.948 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.858 -8.043 -9.969 1.00 0.00 H new ATOM 986 N ARG A 67 12.186 -7.465 -4.868 1.00 0.00 N ATOM 987 CA ARG A 67 13.207 -7.139 -3.884 1.00 0.00 C ATOM 988 C ARG A 67 14.588 -7.046 -4.513 1.00 0.00 C ATOM 989 O ARG A 67 15.029 -7.948 -5.224 1.00 0.00 O ATOM 990 CB ARG A 67 13.209 -8.196 -2.787 1.00 0.00 C ATOM 991 CG ARG A 67 13.034 -9.594 -3.337 1.00 0.00 C ATOM 992 CD ARG A 67 13.462 -10.669 -2.346 1.00 0.00 C ATOM 993 NE ARG A 67 13.962 -10.109 -1.092 1.00 0.00 N ATOM 994 CZ ARG A 67 13.615 -10.560 0.111 1.00 0.00 C ATOM 995 NH1 ARG A 67 12.781 -11.586 0.229 1.00 0.00 N ATOM 996 NH2 ARG A 67 14.110 -9.989 1.201 1.00 0.00 N ATOM 0 H ARG A 67 11.291 -7.721 -4.451 1.00 0.00 H new ATOM 0 HA ARG A 67 12.970 -6.162 -3.462 1.00 0.00 H new ATOM 0 HB2 ARG A 67 14.146 -8.140 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 67 12.408 -7.983 -2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.989 -9.747 -3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 67 13.616 -9.696 -4.253 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.615 -11.322 -2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.237 -11.287 -2.798 1.00 0.00 H new ATOM 0 HE ARG A 67 14.615 -9.327 -1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.402 -12.034 -0.605 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.519 -11.927 1.154 1.00 0.00 H new ATOM 0 HH21 ARG A 67 14.756 -9.204 1.117 1.00 0.00 H new ATOM 0 HH22 ARG A 67 13.844 -10.334 2.123 1.00 0.00 H new ATOM 1010 N VAL A 68 15.264 -5.949 -4.226 1.00 0.00 N ATOM 1011 CA VAL A 68 16.605 -5.711 -4.735 1.00 0.00 C ATOM 1012 C VAL A 68 17.496 -5.202 -3.618 1.00 0.00 C ATOM 1013 O VAL A 68 18.278 -4.268 -3.798 1.00 0.00 O ATOM 1014 CB VAL A 68 16.601 -4.689 -5.890 1.00 0.00 C ATOM 1015 CG1 VAL A 68 15.527 -5.029 -6.914 1.00 0.00 C ATOM 1016 CG2 VAL A 68 16.393 -3.279 -5.358 1.00 0.00 C ATOM 0 H VAL A 68 14.902 -5.200 -3.636 1.00 0.00 H new ATOM 0 HA VAL A 68 16.988 -6.657 -5.118 1.00 0.00 H new ATOM 0 HB VAL A 68 17.572 -4.736 -6.383 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.545 -4.293 -7.718 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.717 -6.020 -7.325 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.549 -5.017 -6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.393 -2.573 -6.188 1.00 0.00 H new ATOM 0 HG22 VAL A 68 15.438 -3.224 -4.836 1.00 0.00 H new ATOM 0 HG23 VAL A 68 17.199 -3.028 -4.668 1.00 0.00 H new ATOM 1026 N THR A 69 17.344 -5.822 -2.458 1.00 0.00 N ATOM 1027 CA THR A 69 18.098 -5.448 -1.266 1.00 0.00 C ATOM 1028 C THR A 69 19.234 -4.489 -1.593 1.00 0.00 C ATOM 1029 O THR A 69 20.148 -4.817 -2.351 1.00 0.00 O ATOM 1030 CB THR A 69 18.651 -6.676 -0.552 1.00 0.00 C ATOM 1031 OG1 THR A 69 17.603 -7.449 0.007 1.00 0.00 O ATOM 1032 CG2 THR A 69 19.605 -6.316 0.565 1.00 0.00 C ATOM 0 H THR A 69 16.697 -6.597 -2.314 1.00 0.00 H new ATOM 0 HA THR A 69 17.400 -4.939 -0.602 1.00 0.00 H new ATOM 0 HB THR A 69 19.189 -7.245 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 69 17.040 -6.878 0.570 1.00 0.00 H new ATOM 0 HG21 THR A 69 19.969 -7.227 1.040 1.00 0.00 H new ATOM 0 HG22 THR A 69 20.448 -5.757 0.158 1.00 0.00 H new ATOM 0 HG23 THR A 69 19.087 -5.704 1.303 1.00 0.00 H new ATOM 1040 N VAL A 70 19.156 -3.299 -1.016 1.00 0.00 N ATOM 1041 CA VAL A 70 20.160 -2.266 -1.234 1.00 0.00 C ATOM 1042 C VAL A 70 20.783 -1.796 0.067 1.00 0.00 C ATOM 1043 O VAL A 70 20.595 -2.396 1.125 1.00 0.00 O ATOM 1044 CB VAL A 70 19.564 -1.037 -1.937 1.00 0.00 C ATOM 1045 CG1 VAL A 70 20.425 -0.636 -3.124 1.00 0.00 C ATOM 1046 CG2 VAL A 70 18.127 -1.303 -2.362 1.00 0.00 C ATOM 0 H VAL A 70 18.401 -3.023 -0.388 1.00 0.00 H new ATOM 0 HA VAL A 70 20.923 -2.725 -1.863 1.00 0.00 H new ATOM 0 HB VAL A 70 19.552 -0.205 -1.232 1.00 0.00 H new ATOM 0 HG11 VAL A 70 19.989 0.236 -3.611 1.00 0.00 H new ATOM 0 HG12 VAL A 70 21.430 -0.395 -2.779 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.473 -1.462 -3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.725 -0.420 -2.858 1.00 0.00 H new ATOM 0 HG22 VAL A 70 18.102 -2.148 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.524 -1.532 -1.483 1.00 0.00 H new ATOM 1056 N MET A 71 21.523 -0.704 -0.036 1.00 0.00 N ATOM 1057 CA MET A 71 22.189 -0.108 1.109 1.00 0.00 C ATOM 1058 C MET A 71 22.667 -1.168 2.079 1.00 0.00 C ATOM 1059 O MET A 71 23.326 -2.133 1.693 1.00 0.00 O ATOM 1060 CB MET A 71 21.251 0.857 1.827 1.00 0.00 C ATOM 1061 CG MET A 71 20.635 1.876 0.905 1.00 0.00 C ATOM 1062 SD MET A 71 19.830 3.227 1.786 1.00 0.00 S ATOM 1063 CE MET A 71 21.107 3.668 2.961 1.00 0.00 C ATOM 0 H MET A 71 21.678 -0.208 -0.913 1.00 0.00 H new ATOM 0 HA MET A 71 23.056 0.439 0.739 1.00 0.00 H new ATOM 0 HB2 MET A 71 20.458 0.289 2.314 1.00 0.00 H new ATOM 0 HB3 MET A 71 21.802 1.373 2.613 1.00 0.00 H new ATOM 0 HG2 MET A 71 21.409 2.284 0.254 1.00 0.00 H new ATOM 0 HG3 MET A 71 19.906 1.383 0.263 1.00 0.00 H new ATOM 0 HE1 MET A 71 21.003 4.718 3.235 1.00 0.00 H new ATOM 0 HE2 MET A 71 21.010 3.049 3.853 1.00 0.00 H new ATOM 0 HE3 MET A 71 22.087 3.506 2.511 1.00 0.00 H new ATOM 1073 N GLY A 72 22.335 -0.974 3.343 1.00 0.00 N ATOM 1074 CA GLY A 72 22.739 -1.906 4.359 1.00 0.00 C ATOM 1075 C GLY A 72 21.831 -3.118 4.447 1.00 0.00 C ATOM 1076 O GLY A 72 21.631 -3.672 5.526 1.00 0.00 O ATOM 0 H GLY A 72 21.789 -0.181 3.681 1.00 0.00 H new ATOM 0 HA2 GLY A 72 23.758 -2.236 4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 72 22.754 -1.399 5.324 1.00 0.00 H new ATOM 1080 N GLY A 73 21.285 -3.534 3.308 1.00 0.00 N ATOM 1081 CA GLY A 73 20.407 -4.689 3.288 1.00 0.00 C ATOM 1082 C GLY A 73 18.948 -4.315 3.129 1.00 0.00 C ATOM 1083 O GLY A 73 18.061 -5.068 3.532 1.00 0.00 O ATOM 0 H GLY A 73 21.435 -3.093 2.401 1.00 0.00 H new ATOM 0 HA2 GLY A 73 20.700 -5.348 2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 73 20.534 -5.252 4.212 1.00 0.00 H new ATOM 1087 N PHE A 74 18.697 -3.155 2.534 1.00 0.00 N ATOM 1088 CA PHE A 74 17.334 -2.694 2.316 1.00 0.00 C ATOM 1089 C PHE A 74 16.529 -3.760 1.584 1.00 0.00 C ATOM 1090 O PHE A 74 17.077 -4.775 1.160 1.00 0.00 O ATOM 1091 CB PHE A 74 17.338 -1.388 1.516 1.00 0.00 C ATOM 1092 CG PHE A 74 17.611 -0.173 2.358 1.00 0.00 C ATOM 1093 CD1 PHE A 74 18.511 -0.233 3.411 1.00 0.00 C ATOM 1094 CD2 PHE A 74 16.972 1.029 2.098 1.00 0.00 C ATOM 1095 CE1 PHE A 74 18.768 0.882 4.187 1.00 0.00 C ATOM 1096 CE2 PHE A 74 17.225 2.147 2.871 1.00 0.00 C ATOM 1097 CZ PHE A 74 18.124 2.073 3.917 1.00 0.00 C ATOM 0 H PHE A 74 19.419 -2.519 2.195 1.00 0.00 H new ATOM 0 HA PHE A 74 16.868 -2.508 3.284 1.00 0.00 H new ATOM 0 HB2 PHE A 74 18.091 -1.454 0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 74 16.373 -1.270 1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 74 19.017 -1.162 3.628 1.00 0.00 H new ATOM 0 HD2 PHE A 74 16.268 1.093 1.282 1.00 0.00 H new ATOM 0 HE1 PHE A 74 19.472 0.821 5.004 1.00 0.00 H new ATOM 0 HE2 PHE A 74 16.720 3.077 2.657 1.00 0.00 H new ATOM 0 HZ PHE A 74 18.323 2.945 4.522 1.00 0.00 H new ATOM 1107 N LYS A 75 15.231 -3.528 1.437 1.00 0.00 N ATOM 1108 CA LYS A 75 14.366 -4.478 0.749 1.00 0.00 C ATOM 1109 C LYS A 75 13.119 -3.790 0.204 1.00 0.00 C ATOM 1110 O LYS A 75 12.076 -3.762 0.858 1.00 0.00 O ATOM 1111 CB LYS A 75 13.956 -5.624 1.680 1.00 0.00 C ATOM 1112 CG LYS A 75 14.914 -5.862 2.835 1.00 0.00 C ATOM 1113 CD LYS A 75 14.683 -4.872 3.962 1.00 0.00 C ATOM 1114 CE LYS A 75 13.253 -4.937 4.475 1.00 0.00 C ATOM 1115 NZ LYS A 75 13.189 -5.411 5.885 1.00 0.00 N ATOM 0 H LYS A 75 14.756 -2.695 1.783 1.00 0.00 H new ATOM 0 HA LYS A 75 14.934 -4.888 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 75 12.965 -5.413 2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 75 13.875 -6.540 1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 75 14.788 -6.878 3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 75 15.941 -5.778 2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 75 15.374 -5.081 4.779 1.00 0.00 H new ATOM 0 HD3 LYS A 75 14.900 -3.863 3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 75 12.796 -3.950 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 75 12.670 -5.605 3.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 12.197 -5.441 6.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 13.601 -6.364 5.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 13.724 -4.760 6.495 1.00 0.00 H new ATOM 1129 N VAL A 76 13.230 -3.251 -1.004 1.00 0.00 N ATOM 1130 CA VAL A 76 12.108 -2.578 -1.654 1.00 0.00 C ATOM 1131 C VAL A 76 11.191 -3.581 -2.255 1.00 0.00 C ATOM 1132 O VAL A 76 10.293 -3.241 -3.026 1.00 0.00 O ATOM 1133 CB VAL A 76 12.594 -1.666 -2.793 1.00 0.00 C ATOM 1134 CG1 VAL A 76 13.383 -0.506 -2.222 1.00 0.00 C ATOM 1135 CG2 VAL A 76 13.454 -2.513 -3.719 1.00 0.00 C ATOM 0 H VAL A 76 14.088 -3.266 -1.556 1.00 0.00 H new ATOM 0 HA VAL A 76 11.600 -1.987 -0.892 1.00 0.00 H new ATOM 0 HB VAL A 76 11.754 -1.247 -3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 76 13.725 0.136 -3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.748 0.068 -1.547 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.245 -0.887 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.818 -1.898 -4.542 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.302 -2.914 -3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.859 -3.336 -4.116 1.00 0.00 H new ATOM 1145 N GLU A 77 11.452 -4.822 -1.931 1.00 0.00 N ATOM 1146 CA GLU A 77 10.676 -5.907 -2.491 1.00 0.00 C ATOM 1147 C GLU A 77 10.251 -5.430 -3.860 1.00 0.00 C ATOM 1148 O GLU A 77 9.107 -5.588 -4.277 1.00 0.00 O ATOM 1149 CB GLU A 77 9.465 -6.212 -1.604 1.00 0.00 C ATOM 1150 CG GLU A 77 9.431 -5.412 -0.312 1.00 0.00 C ATOM 1151 CD GLU A 77 10.026 -6.168 0.860 1.00 0.00 C ATOM 1152 OE1 GLU A 77 9.296 -6.966 1.486 1.00 0.00 O ATOM 1153 OE2 GLU A 77 11.223 -5.963 1.154 1.00 0.00 O ATOM 0 H GLU A 77 12.190 -5.108 -1.287 1.00 0.00 H new ATOM 0 HA GLU A 77 11.248 -6.833 -2.555 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.554 -6.012 -2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.463 -7.275 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.977 -4.479 -0.452 1.00 0.00 H new ATOM 0 HG3 GLU A 77 8.400 -5.146 -0.081 1.00 0.00 H new ATOM 1160 N ASN A 78 11.210 -4.752 -4.501 1.00 0.00 N ATOM 1161 CA ASN A 78 11.004 -4.106 -5.781 1.00 0.00 C ATOM 1162 C ASN A 78 9.565 -4.307 -6.196 1.00 0.00 C ATOM 1163 O ASN A 78 9.248 -5.029 -7.141 1.00 0.00 O ATOM 1164 CB ASN A 78 11.977 -4.573 -6.852 1.00 0.00 C ATOM 1165 CG ASN A 78 11.919 -3.626 -8.022 1.00 0.00 C ATOM 1166 OD1 ASN A 78 12.022 -2.413 -7.850 1.00 0.00 O ATOM 1167 ND2 ASN A 78 11.762 -4.161 -9.212 1.00 0.00 N ATOM 0 H ASN A 78 12.155 -4.641 -4.134 1.00 0.00 H new ATOM 0 HA ASN A 78 11.208 -3.041 -5.666 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.989 -4.610 -6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.724 -5.583 -7.174 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.721 -3.564 -10.038 1.00 0.00 H new ATOM 0 HD22 ASN A 78 11.681 -5.173 -9.309 1.00 0.00 H new ATOM 1172 N HIS A 79 8.706 -3.691 -5.404 1.00 0.00 N ATOM 1173 CA HIS A 79 7.271 -3.793 -5.560 1.00 0.00 C ATOM 1174 C HIS A 79 6.809 -3.808 -6.995 1.00 0.00 C ATOM 1175 O HIS A 79 6.974 -2.860 -7.749 1.00 0.00 O ATOM 1176 CB HIS A 79 6.567 -2.703 -4.762 1.00 0.00 C ATOM 1177 CG HIS A 79 6.877 -2.837 -3.316 1.00 0.00 C ATOM 1178 ND1 HIS A 79 6.386 -2.032 -2.319 1.00 0.00 N ATOM 1179 CD2 HIS A 79 7.676 -3.738 -2.717 1.00 0.00 C ATOM 1180 CE1 HIS A 79 6.900 -2.460 -1.159 1.00 0.00 C ATOM 1181 NE2 HIS A 79 7.692 -3.500 -1.346 1.00 0.00 N ATOM 0 H HIS A 79 8.992 -3.098 -4.625 1.00 0.00 H new ATOM 0 HA HIS A 79 6.991 -4.767 -5.158 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.882 -1.722 -5.118 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.490 -2.768 -4.917 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.220 -4.523 -3.221 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.694 -2.014 -0.197 1.00 0.00 H new ATOM 0 HE2 HIS A 79 8.207 -4.019 -0.635 1.00 0.00 H new ATOM 1189 N THR A 80 6.195 -4.910 -7.336 1.00 0.00 N ATOM 1190 CA THR A 80 5.643 -5.105 -8.663 1.00 0.00 C ATOM 1191 C THR A 80 4.136 -4.975 -8.592 1.00 0.00 C ATOM 1192 O THR A 80 3.461 -4.753 -9.597 1.00 0.00 O ATOM 1193 CB THR A 80 6.042 -6.470 -9.191 1.00 0.00 C ATOM 1194 OG1 THR A 80 5.104 -7.458 -8.800 1.00 0.00 O ATOM 1195 CG2 THR A 80 7.398 -6.888 -8.688 1.00 0.00 C ATOM 0 H THR A 80 6.060 -5.701 -6.707 1.00 0.00 H new ATOM 0 HA THR A 80 6.034 -4.350 -9.345 1.00 0.00 H new ATOM 0 HB THR A 80 6.069 -6.385 -10.277 1.00 0.00 H new ATOM 0 HG1 THR A 80 5.381 -8.329 -9.153 1.00 0.00 H new ATOM 0 HG21 THR A 80 7.648 -7.871 -9.088 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.145 -6.164 -9.012 1.00 0.00 H new ATOM 0 HG23 THR A 80 7.384 -6.933 -7.599 1.00 0.00 H new ATOM 1203 N ALA A 81 3.623 -5.106 -7.375 1.00 0.00 N ATOM 1204 CA ALA A 81 2.193 -4.995 -7.128 1.00 0.00 C ATOM 1205 C ALA A 81 1.935 -4.692 -5.660 1.00 0.00 C ATOM 1206 O ALA A 81 2.688 -5.132 -4.795 1.00 0.00 O ATOM 1207 CB ALA A 81 1.484 -6.276 -7.543 1.00 0.00 C ATOM 0 H ALA A 81 4.180 -5.290 -6.541 1.00 0.00 H new ATOM 0 HA ALA A 81 1.797 -4.174 -7.725 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.415 -6.178 -7.352 1.00 0.00 H new ATOM 0 HB2 ALA A 81 1.648 -6.455 -8.606 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.880 -7.113 -6.969 1.00 0.00 H new ATOM 1213 N CYS A 82 0.875 -3.942 -5.378 1.00 0.00 N ATOM 1214 CA CYS A 82 0.540 -3.597 -4.001 1.00 0.00 C ATOM 1215 C CYS A 82 -0.885 -4.018 -3.663 1.00 0.00 C ATOM 1216 O CYS A 82 -1.766 -4.023 -4.524 1.00 0.00 O ATOM 1217 CB CYS A 82 0.716 -2.096 -3.753 1.00 0.00 C ATOM 1218 SG CYS A 82 1.397 -1.695 -2.108 1.00 0.00 S ATOM 0 H CYS A 82 0.237 -3.564 -6.079 1.00 0.00 H new ATOM 0 HA CYS A 82 1.226 -4.140 -3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.375 -1.686 -4.518 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.250 -1.603 -3.866 1.00 0.00 H new ATOM 1223 N HIS A 83 -1.101 -4.372 -2.401 1.00 0.00 N ATOM 1224 CA HIS A 83 -2.416 -4.796 -1.940 1.00 0.00 C ATOM 1225 C HIS A 83 -2.515 -4.684 -0.422 1.00 0.00 C ATOM 1226 O HIS A 83 -1.735 -5.294 0.310 1.00 0.00 O ATOM 1227 CB HIS A 83 -2.700 -6.232 -2.386 1.00 0.00 C ATOM 1228 CG HIS A 83 -1.867 -7.260 -1.683 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -2.272 -8.568 -1.508 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -0.642 -7.169 -1.111 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -1.334 -9.235 -0.859 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -0.336 -8.409 -0.607 1.00 0.00 N ATOM 0 H HIS A 83 -0.381 -4.373 -1.679 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.164 -4.138 -2.384 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.754 -6.454 -2.216 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.527 -6.310 -3.459 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.022 -6.286 -1.061 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.377 -10.278 -0.582 1.00 0.00 H new ATOM 0 HE2 HIS A 83 0.525 -8.653 -0.117 1.00 0.00 H new