USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 Set 1.1: A 39 THR OG1 : rot -82:sc= 1.24 USER MOD Set 1.2: A 45 THR OG1 : rot -65:sc= -0.736! USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.146 X(o=0.92,f=0.73) USER MOD Set 2.2: A 29 TYR OH : rot 13:sc= 1.07 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl -128:sc= 0 (180deg=-0.902) USER MOD Single : A 19 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.2) USER MOD Single : A 21 GLN : amide:sc= -0.0113 X(o=-0.011,f=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0327 K(o=-0.033,f=-1.2!) USER MOD Single : A 30 HIS : no HE2:sc= -10.6! C(o=-11!,f=-8.6!) USER MOD Single : A 34 GLN : amide:sc= -4.7! C(o=-4.7!,f=-7!) USER MOD Single : A 37 GLN : amide:sc=-0.00451 X(o=-0.0045,f=0) USER MOD Single : A 41 SER OG : rot 170:sc= 0 USER MOD Single : A 46 THR OG1 : rot -108:sc= 1.36 USER MOD Single : A 48 ASN : amide:sc= -3.63! K(o=-3.6!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.623 -1.336 -2.639 1.00 0.00 N ATOM 149 CA ASN A 14 -7.260 -0.825 -3.950 1.00 0.00 C ATOM 150 C ASN A 14 -7.278 0.705 -3.919 1.00 0.00 C ATOM 151 O ASN A 14 -6.319 1.349 -4.342 1.00 0.00 O ATOM 152 CB ASN A 14 -8.254 -1.288 -5.016 1.00 0.00 C ATOM 153 CG ASN A 14 -7.759 -2.557 -5.713 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.108 -2.517 -6.744 1.00 0.00 O ATOM 155 ND2 ASN A 14 -8.104 -3.683 -5.095 1.00 0.00 N ATOM 0 HA ASN A 14 -6.267 -1.201 -4.196 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.224 -1.476 -4.556 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.398 -0.497 -5.752 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.822 -4.584 -5.482 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.650 -3.646 -4.234 1.00 0.00 H new ATOM 162 N ALA A 15 -8.379 1.242 -3.415 1.00 0.00 N ATOM 163 CA ALA A 15 -8.535 2.684 -3.324 1.00 0.00 C ATOM 164 C ALA A 15 -7.381 3.266 -2.505 1.00 0.00 C ATOM 165 O ALA A 15 -6.664 4.148 -2.975 1.00 0.00 O ATOM 166 CB ALA A 15 -9.902 3.013 -2.721 1.00 0.00 C ATOM 0 H ALA A 15 -9.172 0.704 -3.065 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.498 3.137 -4.315 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.019 4.095 -2.653 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.688 2.602 -3.355 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.975 2.577 -1.725 1.00 0.00 H new ATOM 172 N MET A 16 -7.237 2.749 -1.293 1.00 0.00 N ATOM 173 CA MET A 16 -6.183 3.206 -0.405 1.00 0.00 C ATOM 174 C MET A 16 -4.871 3.405 -1.167 1.00 0.00 C ATOM 175 O MET A 16 -4.250 4.463 -1.075 1.00 0.00 O ATOM 176 CB MET A 16 -5.975 2.181 0.711 1.00 0.00 C ATOM 177 CG MET A 16 -7.100 2.258 1.744 1.00 0.00 C ATOM 178 SD MET A 16 -6.477 1.826 3.360 1.00 0.00 S ATOM 179 CE MET A 16 -6.376 0.052 3.189 1.00 0.00 C ATOM 0 H MET A 16 -7.833 2.018 -0.906 1.00 0.00 H new ATOM 0 HA MET A 16 -6.483 4.164 0.021 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.935 1.178 0.286 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.016 2.359 1.198 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.518 3.264 1.764 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.908 1.582 1.464 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.896 -0.424 4.020 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.840 -0.250 2.250 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.330 -0.255 3.192 1.00 0.00 H new ATOM 189 N ALA A 17 -4.488 2.371 -1.902 1.00 0.00 N ATOM 190 CA ALA A 17 -3.262 2.419 -2.679 1.00 0.00 C ATOM 191 C ALA A 17 -3.207 3.736 -3.457 1.00 0.00 C ATOM 192 O ALA A 17 -2.289 4.533 -3.271 1.00 0.00 O ATOM 193 CB ALA A 17 -3.190 1.197 -3.596 1.00 0.00 C ATOM 0 H ALA A 17 -5.006 1.495 -1.975 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.391 2.386 -2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.270 1.233 -4.179 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.202 0.289 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.047 1.197 -4.270 1.00 0.00 H new ATOM 199 N HIS A 18 -4.202 3.923 -4.312 1.00 0.00 N ATOM 200 CA HIS A 18 -4.279 5.129 -5.119 1.00 0.00 C ATOM 201 C HIS A 18 -3.876 6.338 -4.273 1.00 0.00 C ATOM 202 O HIS A 18 -2.846 6.962 -4.526 1.00 0.00 O ATOM 203 CB HIS A 18 -5.668 5.277 -5.742 1.00 0.00 C ATOM 204 CG HIS A 18 -5.697 5.058 -7.236 1.00 0.00 C ATOM 205 ND1 HIS A 18 -4.801 5.663 -8.100 1.00 0.00 N ATOM 206 CD2 HIS A 18 -6.522 4.295 -8.009 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.084 5.275 -9.335 1.00 0.00 C ATOM 208 NE2 HIS A 18 -6.151 4.428 -9.276 1.00 0.00 N ATOM 0 H HIS A 18 -4.962 3.259 -4.463 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.577 5.061 -5.950 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.345 4.567 -5.268 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.048 6.275 -5.524 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.339 3.686 -7.651 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.561 5.577 -10.231 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.592 3.972 -10.075 1.00 0.00 H new ATOM 216 N GLN A 19 -4.708 6.633 -3.286 1.00 0.00 N ATOM 217 CA GLN A 19 -4.452 7.757 -2.401 1.00 0.00 C ATOM 218 C GLN A 19 -2.958 7.851 -2.081 1.00 0.00 C ATOM 219 O GLN A 19 -2.367 8.926 -2.170 1.00 0.00 O ATOM 220 CB GLN A 19 -5.281 7.648 -1.120 1.00 0.00 C ATOM 221 CG GLN A 19 -6.564 8.474 -1.225 1.00 0.00 C ATOM 222 CD GLN A 19 -6.255 9.972 -1.197 1.00 0.00 C ATOM 223 OE1 GLN A 19 -5.868 10.533 -0.185 1.00 0.00 O ATOM 224 NE2 GLN A 19 -6.448 10.586 -2.361 1.00 0.00 N ATOM 0 H GLN A 19 -5.561 6.113 -3.079 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.753 8.672 -2.912 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.531 6.604 -0.932 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.691 7.992 -0.271 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.087 8.224 -2.148 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.232 8.221 -0.402 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.774 10.056 -3.169 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.270 11.587 -2.445 1.00 0.00 H new ATOM 233 N ILE A 20 -2.392 6.710 -1.715 1.00 0.00 N ATOM 234 CA ILE A 20 -0.979 6.650 -1.382 1.00 0.00 C ATOM 235 C ILE A 20 -0.151 6.959 -2.630 1.00 0.00 C ATOM 236 O ILE A 20 0.680 7.867 -2.620 1.00 0.00 O ATOM 237 CB ILE A 20 -0.638 5.306 -0.735 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.500 5.059 0.504 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.857 5.212 -0.421 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.521 3.574 0.871 1.00 0.00 C ATOM 0 H ILE A 20 -2.886 5.821 -1.642 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.731 7.408 -0.639 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.868 4.515 -1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.113 5.639 1.342 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.517 5.406 0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.072 4.247 0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.429 5.311 -1.343 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.135 6.011 0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.141 3.426 1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.931 3.000 0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.506 3.236 1.079 1.00 0.00 H new ATOM 252 N GLN A 21 -0.405 6.187 -3.677 1.00 0.00 N ATOM 253 CA GLN A 21 0.307 6.367 -4.931 1.00 0.00 C ATOM 254 C GLN A 21 0.516 7.857 -5.213 1.00 0.00 C ATOM 255 O GLN A 21 1.624 8.281 -5.538 1.00 0.00 O ATOM 256 CB GLN A 21 -0.435 5.690 -6.084 1.00 0.00 C ATOM 257 CG GLN A 21 0.529 5.319 -7.213 1.00 0.00 C ATOM 258 CD GLN A 21 0.086 5.943 -8.539 1.00 0.00 C ATOM 259 OE1 GLN A 21 -0.452 5.286 -9.414 1.00 0.00 O ATOM 260 NE2 GLN A 21 0.342 7.244 -8.636 1.00 0.00 N ATOM 0 H GLN A 21 -1.094 5.435 -3.682 1.00 0.00 H new ATOM 0 HA GLN A 21 1.285 5.893 -4.843 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.938 4.794 -5.721 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.208 6.357 -6.465 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.534 5.659 -6.964 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.576 4.235 -7.315 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.796 7.733 -7.865 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.085 7.753 -9.482 1.00 0.00 H new ATOM 269 N GLU A 22 -0.566 8.609 -5.078 1.00 0.00 N ATOM 270 CA GLU A 22 -0.515 10.042 -5.315 1.00 0.00 C ATOM 271 C GLU A 22 0.604 10.677 -4.487 1.00 0.00 C ATOM 272 O GLU A 22 1.543 11.248 -5.040 1.00 0.00 O ATOM 273 CB GLU A 22 -1.863 10.697 -5.008 1.00 0.00 C ATOM 274 CG GLU A 22 -2.857 10.467 -6.149 1.00 0.00 C ATOM 275 CD GLU A 22 -2.903 11.674 -7.088 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.317 12.751 -6.608 1.00 0.00 O ATOM 277 OE2 GLU A 22 -2.522 11.492 -8.264 1.00 0.00 O ATOM 0 H GLU A 22 -1.483 8.253 -4.808 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.299 10.209 -6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.267 10.289 -4.081 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.724 11.767 -4.852 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.573 9.576 -6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.850 10.282 -5.739 1.00 0.00 H new ATOM 284 N MET A 23 0.467 10.556 -3.175 1.00 0.00 N ATOM 285 CA MET A 23 1.455 11.111 -2.265 1.00 0.00 C ATOM 286 C MET A 23 2.828 10.474 -2.491 1.00 0.00 C ATOM 287 O MET A 23 3.848 11.160 -2.454 1.00 0.00 O ATOM 288 CB MET A 23 1.012 10.870 -0.821 1.00 0.00 C ATOM 289 CG MET A 23 0.003 11.930 -0.373 1.00 0.00 C ATOM 290 SD MET A 23 -0.237 11.837 1.393 1.00 0.00 S ATOM 291 CE MET A 23 -1.872 11.123 1.447 1.00 0.00 C ATOM 0 H MET A 23 -0.313 10.082 -2.720 1.00 0.00 H new ATOM 0 HA MET A 23 1.536 12.181 -2.456 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.567 9.879 -0.734 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.880 10.888 -0.163 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.360 12.923 -0.648 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.947 11.779 -0.886 1.00 0.00 H new ATOM 0 HE1 MET A 23 -2.179 10.996 2.485 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.575 11.784 0.939 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.862 10.153 0.950 1.00 0.00 H new ATOM 301 N PHE A 24 2.808 9.169 -2.719 1.00 0.00 N ATOM 302 CA PHE A 24 4.039 8.431 -2.951 1.00 0.00 C ATOM 303 C PHE A 24 3.945 7.595 -4.229 1.00 0.00 C ATOM 304 O PHE A 24 3.709 6.390 -4.170 1.00 0.00 O ATOM 305 CB PHE A 24 4.231 7.495 -1.756 1.00 0.00 C ATOM 306 CG PHE A 24 4.020 8.168 -0.398 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.768 8.520 -0.001 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.085 8.414 0.411 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.573 9.145 1.260 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.890 9.038 1.671 1.00 0.00 C ATOM 311 CZ PHE A 24 3.638 9.390 2.069 1.00 0.00 C ATOM 0 H PHE A 24 1.960 8.604 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 24 4.873 9.124 -3.063 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.538 6.659 -1.847 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.238 7.079 -1.791 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.922 8.325 -0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.079 8.135 0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.579 9.425 1.576 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.736 9.233 2.314 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.490 9.864 3.028 1.00 0.00 H new ATOM 321 N PRO A 25 4.139 8.287 -5.384 1.00 0.00 N ATOM 322 CA PRO A 25 4.078 7.622 -6.674 1.00 0.00 C ATOM 323 C PRO A 25 5.337 6.788 -6.921 1.00 0.00 C ATOM 324 O PRO A 25 5.272 5.726 -7.537 1.00 0.00 O ATOM 325 CB PRO A 25 3.899 8.741 -7.686 1.00 0.00 C ATOM 326 CG PRO A 25 4.331 10.015 -6.979 1.00 0.00 C ATOM 327 CD PRO A 25 4.420 9.716 -5.491 1.00 0.00 C ATOM 0 HA PRO A 25 3.257 6.908 -6.741 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.504 8.564 -8.575 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.862 8.809 -8.014 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.295 10.354 -7.358 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.616 10.816 -7.165 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.407 9.956 -5.097 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.699 10.305 -4.925 1.00 0.00 H new ATOM 335 N GLN A 26 6.454 7.301 -6.426 1.00 0.00 N ATOM 336 CA GLN A 26 7.727 6.618 -6.586 1.00 0.00 C ATOM 337 C GLN A 26 7.556 5.116 -6.346 1.00 0.00 C ATOM 338 O GLN A 26 8.162 4.301 -7.039 1.00 0.00 O ATOM 339 CB GLN A 26 8.785 7.205 -5.650 1.00 0.00 C ATOM 340 CG GLN A 26 8.248 7.329 -4.223 1.00 0.00 C ATOM 341 CD GLN A 26 9.385 7.568 -3.228 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.508 7.127 -3.411 1.00 0.00 O ATOM 343 NE2 GLN A 26 9.034 8.289 -2.167 1.00 0.00 N ATOM 0 H GLN A 26 6.504 8.182 -5.914 1.00 0.00 H new ATOM 0 HA GLN A 26 8.072 6.767 -7.609 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.672 6.571 -5.655 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.093 8.186 -6.013 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.534 8.151 -4.169 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.709 6.421 -3.953 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.076 8.628 -2.075 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.722 8.503 -1.445 1.00 0.00 H new ATOM 352 N VAL A 27 6.728 4.796 -5.363 1.00 0.00 N ATOM 353 CA VAL A 27 6.470 3.407 -5.023 1.00 0.00 C ATOM 354 C VAL A 27 5.418 2.840 -5.979 1.00 0.00 C ATOM 355 O VAL A 27 4.463 3.529 -6.336 1.00 0.00 O ATOM 356 CB VAL A 27 6.064 3.295 -3.552 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.807 4.119 -3.265 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.865 1.832 -3.149 1.00 0.00 C ATOM 0 H VAL A 27 6.227 5.475 -4.791 1.00 0.00 H new ATOM 0 HA VAL A 27 7.374 2.810 -5.143 1.00 0.00 H new ATOM 0 HB VAL A 27 6.875 3.702 -2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.541 4.022 -2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.999 5.167 -3.495 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.985 3.756 -3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.577 1.780 -2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.081 1.389 -3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.795 1.284 -3.298 1.00 0.00 H new ATOM 368 N PRO A 28 5.633 1.558 -6.375 1.00 0.00 N ATOM 369 CA PRO A 28 4.715 0.890 -7.282 1.00 0.00 C ATOM 370 C PRO A 28 3.427 0.487 -6.560 1.00 0.00 C ATOM 371 O PRO A 28 3.419 0.327 -5.341 1.00 0.00 O ATOM 372 CB PRO A 28 5.490 -0.300 -7.822 1.00 0.00 C ATOM 373 CG PRO A 28 6.641 -0.522 -6.854 1.00 0.00 C ATOM 374 CD PRO A 28 6.753 0.711 -5.972 1.00 0.00 C ATOM 0 HA PRO A 28 4.385 1.535 -8.096 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.855 -1.184 -7.883 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.859 -0.102 -8.828 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.464 -1.410 -6.248 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.571 -0.688 -7.398 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.691 0.449 -4.916 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.706 1.218 -6.120 1.00 0.00 H new ATOM 382 N TYR A 29 2.370 0.336 -7.344 1.00 0.00 N ATOM 383 CA TYR A 29 1.080 -0.045 -6.795 1.00 0.00 C ATOM 384 C TYR A 29 1.095 -1.499 -6.318 1.00 0.00 C ATOM 385 O TYR A 29 0.693 -1.791 -5.193 1.00 0.00 O ATOM 386 CB TYR A 29 0.076 0.092 -7.941 1.00 0.00 C ATOM 387 CG TYR A 29 -1.292 0.623 -7.510 1.00 0.00 C ATOM 388 CD1 TYR A 29 -2.258 -0.250 -7.052 1.00 0.00 C ATOM 389 CD2 TYR A 29 -1.561 1.975 -7.579 1.00 0.00 C ATOM 390 CE1 TYR A 29 -3.546 0.250 -6.645 1.00 0.00 C ATOM 391 CE2 TYR A 29 -2.849 2.475 -7.173 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.778 1.587 -6.726 1.00 0.00 C ATOM 393 OH TYR A 29 -4.995 2.059 -6.342 1.00 0.00 O ATOM 0 H TYR A 29 2.380 0.471 -8.355 1.00 0.00 H new ATOM 0 HA TYR A 29 0.827 0.582 -5.940 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.491 0.759 -8.696 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.056 -0.882 -8.413 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.048 -1.308 -6.999 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.805 2.658 -7.938 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.310 -0.422 -6.284 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.072 3.530 -7.222 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.480 1.358 -5.858 1.00 0.00 H new ATOM 403 N HIS A 30 1.562 -2.372 -7.198 1.00 0.00 N ATOM 404 CA HIS A 30 1.635 -3.788 -6.881 1.00 0.00 C ATOM 405 C HIS A 30 2.128 -3.968 -5.444 1.00 0.00 C ATOM 406 O HIS A 30 1.453 -4.591 -4.625 1.00 0.00 O ATOM 407 CB HIS A 30 2.500 -4.530 -7.902 1.00 0.00 C ATOM 408 CG HIS A 30 3.975 -4.223 -7.795 1.00 0.00 C ATOM 409 ND1 HIS A 30 4.626 -3.359 -8.658 1.00 0.00 N ATOM 410 CD2 HIS A 30 4.918 -4.673 -6.918 1.00 0.00 C ATOM 411 CE1 HIS A 30 5.902 -3.300 -8.308 1.00 0.00 C ATOM 412 NE2 HIS A 30 6.081 -4.116 -7.229 1.00 0.00 N ATOM 0 H HIS A 30 1.894 -2.126 -8.131 1.00 0.00 H new ATOM 0 HA HIS A 30 0.641 -4.230 -6.945 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.352 -5.603 -7.777 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.158 -4.276 -8.905 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.196 -2.853 -9.432 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.747 -5.366 -6.107 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.666 -2.710 -8.792 1.00 0.00 H new ATOM 420 N LEU A 31 3.301 -3.411 -5.181 1.00 0.00 N ATOM 421 CA LEU A 31 3.893 -3.502 -3.857 1.00 0.00 C ATOM 422 C LEU A 31 2.928 -2.906 -2.830 1.00 0.00 C ATOM 423 O LEU A 31 2.500 -3.593 -1.903 1.00 0.00 O ATOM 424 CB LEU A 31 5.280 -2.856 -3.844 1.00 0.00 C ATOM 425 CG LEU A 31 6.463 -3.805 -4.049 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.760 -3.023 -4.266 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.578 -4.796 -2.889 1.00 0.00 C ATOM 0 H LEU A 31 3.858 -2.895 -5.862 1.00 0.00 H new ATOM 0 HA LEU A 31 4.050 -4.545 -3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.312 -2.094 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.412 -2.343 -2.891 1.00 0.00 H new ATOM 0 HG LEU A 31 6.282 -4.387 -4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.586 -3.720 -4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.661 -2.392 -5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.959 -2.399 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.426 -5.459 -3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.726 -4.250 -1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.664 -5.386 -2.823 1.00 0.00 H new ATOM 439 N VAL A 32 2.612 -1.635 -3.029 1.00 0.00 N ATOM 440 CA VAL A 32 1.706 -0.939 -2.132 1.00 0.00 C ATOM 441 C VAL A 32 0.557 -1.874 -1.749 1.00 0.00 C ATOM 442 O VAL A 32 0.378 -2.195 -0.575 1.00 0.00 O ATOM 443 CB VAL A 32 1.227 0.363 -2.778 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.109 0.812 -2.182 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.284 1.461 -2.645 1.00 0.00 C ATOM 0 H VAL A 32 2.968 -1.069 -3.799 1.00 0.00 H new ATOM 0 HA VAL A 32 2.219 -0.660 -1.212 1.00 0.00 H new ATOM 0 HB VAL A 32 1.072 0.173 -3.840 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.427 1.739 -2.659 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.861 0.041 -2.352 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.007 0.976 -1.111 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.919 2.376 -3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.484 1.647 -1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.203 1.143 -3.138 1.00 0.00 H new ATOM 455 N LEU A 33 -0.193 -2.284 -2.762 1.00 0.00 N ATOM 456 CA LEU A 33 -1.319 -3.176 -2.546 1.00 0.00 C ATOM 457 C LEU A 33 -0.928 -4.249 -1.528 1.00 0.00 C ATOM 458 O LEU A 33 -1.441 -4.265 -0.410 1.00 0.00 O ATOM 459 CB LEU A 33 -1.816 -3.744 -3.878 1.00 0.00 C ATOM 460 CG LEU A 33 -2.848 -2.898 -4.625 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.281 -3.581 -5.923 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.042 -2.568 -3.725 1.00 0.00 C ATOM 0 H LEU A 33 -0.043 -2.015 -3.734 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.162 -2.629 -2.124 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.956 -3.892 -4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.248 -4.727 -3.692 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.380 -1.952 -4.899 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.015 -2.958 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.413 -3.722 -6.567 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.724 -4.550 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.761 -1.966 -4.281 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.518 -3.493 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.698 -2.010 -2.854 1.00 0.00 H new ATOM 474 N GLN A 34 -0.023 -5.119 -1.951 1.00 0.00 N ATOM 475 CA GLN A 34 0.444 -6.192 -1.090 1.00 0.00 C ATOM 476 C GLN A 34 0.611 -5.687 0.345 1.00 0.00 C ATOM 477 O GLN A 34 -0.143 -6.075 1.235 1.00 0.00 O ATOM 478 CB GLN A 34 1.750 -6.790 -1.617 1.00 0.00 C ATOM 479 CG GLN A 34 1.913 -8.241 -1.159 1.00 0.00 C ATOM 480 CD GLN A 34 3.215 -8.427 -0.379 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.224 -8.647 0.821 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.312 -8.326 -1.124 1.00 0.00 N ATOM 0 H GLN A 34 0.400 -5.103 -2.879 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.305 -6.984 -1.091 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.761 -6.745 -2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.594 -6.197 -1.265 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.067 -8.526 -0.534 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.906 -8.902 -2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.234 -8.140 -2.124 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.231 -8.434 -0.695 1.00 0.00 H new ATOM 491 N ASP A 35 1.605 -4.829 0.523 1.00 0.00 N ATOM 492 CA ASP A 35 1.881 -4.266 1.835 1.00 0.00 C ATOM 493 C ASP A 35 0.564 -3.851 2.494 1.00 0.00 C ATOM 494 O ASP A 35 0.380 -4.044 3.695 1.00 0.00 O ATOM 495 CB ASP A 35 2.767 -3.024 1.725 1.00 0.00 C ATOM 496 CG ASP A 35 4.064 -3.082 2.535 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.020 -2.653 3.709 1.00 0.00 O ATOM 498 OD2 ASP A 35 5.070 -3.553 1.963 1.00 0.00 O ATOM 0 H ASP A 35 2.229 -4.510 -0.218 1.00 0.00 H new ATOM 0 HA ASP A 35 2.394 -5.024 2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.018 -2.867 0.676 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.192 -2.156 2.049 1.00 0.00 H new ATOM 503 N LEU A 36 -0.317 -3.289 1.680 1.00 0.00 N ATOM 504 CA LEU A 36 -1.611 -2.845 2.170 1.00 0.00 C ATOM 505 C LEU A 36 -2.353 -4.032 2.786 1.00 0.00 C ATOM 506 O LEU A 36 -2.937 -3.913 3.862 1.00 0.00 O ATOM 507 CB LEU A 36 -2.392 -2.141 1.058 1.00 0.00 C ATOM 508 CG LEU A 36 -2.789 -0.690 1.333 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.582 0.242 1.209 1.00 0.00 C ATOM 510 CD2 LEU A 36 -3.943 -0.256 0.426 1.00 0.00 C ATOM 0 H LEU A 36 -0.160 -3.131 0.685 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.486 -2.103 2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.793 -2.167 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.298 -2.713 0.859 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.144 -0.622 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.892 1.268 1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.819 -0.054 1.929 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.174 0.177 0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.206 0.780 0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.639 -0.343 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.808 -0.895 0.606 1.00 0.00 H new ATOM 522 N GLN A 37 -2.306 -5.151 2.078 1.00 0.00 N ATOM 523 CA GLN A 37 -2.966 -6.359 2.542 1.00 0.00 C ATOM 524 C GLN A 37 -2.331 -6.843 3.847 1.00 0.00 C ATOM 525 O GLN A 37 -2.873 -7.722 4.517 1.00 0.00 O ATOM 526 CB GLN A 37 -2.924 -7.452 1.473 1.00 0.00 C ATOM 527 CG GLN A 37 -4.182 -7.417 0.602 1.00 0.00 C ATOM 528 CD GLN A 37 -4.640 -8.832 0.243 1.00 0.00 C ATOM 529 OE1 GLN A 37 -3.996 -9.549 -0.506 1.00 0.00 O ATOM 530 NE2 GLN A 37 -5.784 -9.192 0.816 1.00 0.00 N ATOM 0 H GLN A 37 -1.821 -5.246 1.186 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.013 -6.126 2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.041 -7.320 0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.834 -8.428 1.949 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.980 -6.896 1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.982 -6.853 -0.309 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.272 -8.543 1.433 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.174 -10.118 0.639 1.00 0.00 H new ATOM 539 N LEU A 38 -1.191 -6.250 4.169 1.00 0.00 N ATOM 540 CA LEU A 38 -0.476 -6.610 5.382 1.00 0.00 C ATOM 541 C LEU A 38 -0.683 -5.518 6.433 1.00 0.00 C ATOM 542 O LEU A 38 -1.262 -5.769 7.489 1.00 0.00 O ATOM 543 CB LEU A 38 0.994 -6.895 5.072 1.00 0.00 C ATOM 544 CG LEU A 38 1.305 -7.335 3.640 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.776 -7.729 3.494 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.365 -8.457 3.195 1.00 0.00 C ATOM 0 H LEU A 38 -0.744 -5.522 3.611 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.874 -7.535 5.800 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.571 -5.996 5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.345 -7.670 5.753 1.00 0.00 H new ATOM 0 HG LEU A 38 1.132 -6.487 2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.970 -8.038 2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.408 -6.876 3.742 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.000 -8.555 4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.607 -8.751 2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.483 -9.315 3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.666 -8.106 3.236 1.00 0.00 H new ATOM 558 N THR A 39 -0.197 -4.328 6.108 1.00 0.00 N ATOM 559 CA THR A 39 -0.321 -3.197 7.012 1.00 0.00 C ATOM 560 C THR A 39 -1.793 -2.824 7.201 1.00 0.00 C ATOM 561 O THR A 39 -2.215 -2.489 8.307 1.00 0.00 O ATOM 562 CB THR A 39 0.529 -2.053 6.456 1.00 0.00 C ATOM 563 OG1 THR A 39 0.104 -1.931 5.101 1.00 0.00 O ATOM 564 CG2 THR A 39 2.010 -2.422 6.350 1.00 0.00 C ATOM 0 H THR A 39 0.283 -4.123 5.232 1.00 0.00 H new ATOM 0 HA THR A 39 0.050 -3.443 8.007 1.00 0.00 H new ATOM 0 HB THR A 39 0.418 -1.176 7.093 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.570 -2.595 4.551 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.568 -1.575 5.950 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.394 -2.675 7.338 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.125 -3.279 5.686 1.00 0.00 H new ATOM 572 N ARG A 40 -2.534 -2.895 6.105 1.00 0.00 N ATOM 573 CA ARG A 40 -3.949 -2.569 6.136 1.00 0.00 C ATOM 574 C ARG A 40 -4.158 -1.165 6.707 1.00 0.00 C ATOM 575 O ARG A 40 -5.100 -0.932 7.463 1.00 0.00 O ATOM 576 CB ARG A 40 -4.728 -3.577 6.982 1.00 0.00 C ATOM 577 CG ARG A 40 -4.736 -4.957 6.322 1.00 0.00 C ATOM 578 CD ARG A 40 -4.001 -5.983 7.188 1.00 0.00 C ATOM 579 NE ARG A 40 -4.948 -7.019 7.658 1.00 0.00 N ATOM 580 CZ ARG A 40 -4.575 -8.189 8.195 1.00 0.00 C ATOM 581 NH1 ARG A 40 -3.275 -8.478 8.335 1.00 0.00 N ATOM 582 NH2 ARG A 40 -5.504 -9.069 8.594 1.00 0.00 N ATOM 0 H ARG A 40 -2.181 -3.174 5.190 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.320 -2.608 5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.281 -3.647 7.974 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.752 -3.229 7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.764 -5.281 6.161 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.263 -4.898 5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.198 -6.446 6.615 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.539 -5.487 8.041 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.946 -6.831 7.568 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.568 -7.808 8.033 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.992 -9.369 8.744 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.494 -8.848 8.489 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.221 -9.960 9.003 1.00 0.00 H new ATOM 596 N SER A 41 -3.264 -0.265 6.323 1.00 0.00 N ATOM 597 CA SER A 41 -3.338 1.109 6.787 1.00 0.00 C ATOM 598 C SER A 41 -2.375 1.986 5.984 1.00 0.00 C ATOM 599 O SER A 41 -1.166 1.955 6.211 1.00 0.00 O ATOM 600 CB SER A 41 -3.022 1.204 8.281 1.00 0.00 C ATOM 601 OG SER A 41 -3.403 2.464 8.828 1.00 0.00 O ATOM 0 H SER A 41 -2.484 -0.462 5.695 1.00 0.00 H new ATOM 0 HA SER A 41 -4.357 1.466 6.635 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.540 0.406 8.813 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.954 1.049 8.436 1.00 0.00 H new ATOM 0 HG SER A 41 -3.336 2.430 9.805 1.00 0.00 H new ATOM 607 N VAL A 42 -2.946 2.746 5.062 1.00 0.00 N ATOM 608 CA VAL A 42 -2.153 3.630 4.224 1.00 0.00 C ATOM 609 C VAL A 42 -1.094 4.324 5.082 1.00 0.00 C ATOM 610 O VAL A 42 -0.026 4.681 4.587 1.00 0.00 O ATOM 611 CB VAL A 42 -3.066 4.613 3.489 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.273 3.894 2.884 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.511 5.746 4.417 1.00 0.00 C ATOM 0 H VAL A 42 -3.949 2.768 4.876 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.628 3.060 3.457 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.495 5.053 2.672 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.905 4.616 2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.930 3.140 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.845 3.413 3.677 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.159 6.431 3.870 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.056 5.330 5.264 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.635 6.285 4.778 1.00 0.00 H new ATOM 623 N GLU A 43 -1.426 4.494 6.353 1.00 0.00 N ATOM 624 CA GLU A 43 -0.516 5.140 7.284 1.00 0.00 C ATOM 625 C GLU A 43 0.688 4.237 7.562 1.00 0.00 C ATOM 626 O GLU A 43 1.831 4.642 7.360 1.00 0.00 O ATOM 627 CB GLU A 43 -1.234 5.511 8.583 1.00 0.00 C ATOM 628 CG GLU A 43 -1.068 6.999 8.896 1.00 0.00 C ATOM 629 CD GLU A 43 -1.851 7.387 10.152 1.00 0.00 C ATOM 630 OE1 GLU A 43 -3.083 7.180 10.138 1.00 0.00 O ATOM 631 OE2 GLU A 43 -1.199 7.882 11.096 1.00 0.00 O ATOM 0 H GLU A 43 -2.312 4.196 6.760 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.156 6.063 6.829 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.294 5.270 8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.836 4.916 9.405 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.012 7.229 9.036 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.414 7.593 8.050 1.00 0.00 H new ATOM 638 N ILE A 44 0.389 3.030 8.020 1.00 0.00 N ATOM 639 CA ILE A 44 1.432 2.067 8.327 1.00 0.00 C ATOM 640 C ILE A 44 2.135 1.653 7.033 1.00 0.00 C ATOM 641 O ILE A 44 3.283 1.210 7.060 1.00 0.00 O ATOM 642 CB ILE A 44 0.859 0.890 9.120 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.347 1.348 10.487 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.883 -0.240 9.240 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.982 0.671 10.829 1.00 0.00 C ATOM 0 H ILE A 44 -0.561 2.697 8.186 1.00 0.00 H new ATOM 0 HA ILE A 44 2.188 2.517 8.971 1.00 0.00 H new ATOM 0 HB ILE A 44 0.004 0.493 8.573 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.086 1.114 11.253 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.219 2.430 10.487 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.451 -1.064 9.808 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.157 -0.590 8.245 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.772 0.127 9.753 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.324 1.014 11.806 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.725 0.926 10.074 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.844 -0.410 10.852 1.00 0.00 H new ATOM 657 N THR A 45 1.417 1.811 5.931 1.00 0.00 N ATOM 658 CA THR A 45 1.957 1.459 4.629 1.00 0.00 C ATOM 659 C THR A 45 3.073 2.429 4.234 1.00 0.00 C ATOM 660 O THR A 45 4.152 2.005 3.822 1.00 0.00 O ATOM 661 CB THR A 45 0.799 1.426 3.629 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.252 0.774 4.337 1.00 0.00 O ATOM 663 CG2 THR A 45 1.077 0.502 2.442 1.00 0.00 C ATOM 0 H THR A 45 0.466 2.178 5.913 1.00 0.00 H new ATOM 0 HA THR A 45 2.418 0.472 4.647 1.00 0.00 H new ATOM 0 HB THR A 45 0.604 2.435 3.266 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.003 -0.155 4.518 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.224 0.515 1.763 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.967 0.846 1.914 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.238 -0.514 2.802 1.00 0.00 H new ATOM 671 N THR A 46 2.775 3.712 4.375 1.00 0.00 N ATOM 672 CA THR A 46 3.739 4.745 4.038 1.00 0.00 C ATOM 673 C THR A 46 4.861 4.786 5.077 1.00 0.00 C ATOM 674 O THR A 46 5.998 5.130 4.756 1.00 0.00 O ATOM 675 CB THR A 46 2.985 6.070 3.906 1.00 0.00 C ATOM 676 OG1 THR A 46 2.029 6.033 4.961 1.00 0.00 O ATOM 677 CG2 THR A 46 2.135 6.135 2.635 1.00 0.00 C ATOM 0 H THR A 46 1.880 4.060 4.718 1.00 0.00 H new ATOM 0 HA THR A 46 4.227 4.536 3.086 1.00 0.00 H new ATOM 0 HB THR A 46 3.698 6.895 3.909 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.133 5.901 4.586 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.621 7.095 2.590 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.778 6.026 1.761 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.400 5.330 2.647 1.00 0.00 H new ATOM 685 N ASP A 47 4.503 4.431 6.303 1.00 0.00 N ATOM 686 CA ASP A 47 5.466 4.423 7.391 1.00 0.00 C ATOM 687 C ASP A 47 6.705 3.633 6.964 1.00 0.00 C ATOM 688 O ASP A 47 7.793 3.842 7.499 1.00 0.00 O ATOM 689 CB ASP A 47 4.884 3.751 8.636 1.00 0.00 C ATOM 690 CG ASP A 47 4.980 4.577 9.921 1.00 0.00 C ATOM 691 OD1 ASP A 47 6.126 4.883 10.314 1.00 0.00 O ATOM 692 OD2 ASP A 47 3.905 4.884 10.480 1.00 0.00 O ATOM 0 H ASP A 47 3.559 4.147 6.566 1.00 0.00 H new ATOM 0 HA ASP A 47 5.720 5.457 7.624 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.836 3.519 8.449 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.398 2.802 8.792 1.00 0.00 H new ATOM 697 N ASN A 48 6.499 2.743 6.004 1.00 0.00 N ATOM 698 CA ASN A 48 7.586 1.922 5.499 1.00 0.00 C ATOM 699 C ASN A 48 8.370 2.710 4.448 1.00 0.00 C ATOM 700 O ASN A 48 9.577 2.524 4.300 1.00 0.00 O ATOM 701 CB ASN A 48 7.053 0.650 4.837 1.00 0.00 C ATOM 702 CG ASN A 48 5.868 0.080 5.618 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.923 -0.125 6.819 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.795 -0.164 4.871 1.00 0.00 N ATOM 0 H ASN A 48 5.595 2.573 5.563 1.00 0.00 H new ATOM 0 HA ASN A 48 8.223 1.651 6.341 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.747 0.869 3.814 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.847 -0.094 4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.952 -0.546 5.299 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.816 0.031 3.870 1.00 0.00 H new ATOM 711 N ILE A 49 7.651 3.574 3.745 1.00 0.00 N ATOM 712 CA ILE A 49 8.264 4.391 2.712 1.00 0.00 C ATOM 713 C ILE A 49 8.885 5.634 3.353 1.00 0.00 C ATOM 714 O ILE A 49 10.012 6.006 3.030 1.00 0.00 O ATOM 715 CB ILE A 49 7.253 4.707 1.609 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.609 3.428 1.072 1.00 0.00 C ATOM 717 CG2 ILE A 49 7.897 5.536 0.496 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.089 3.577 0.975 1.00 0.00 C ATOM 0 H ILE A 49 6.650 3.725 3.871 1.00 0.00 H new ATOM 0 HA ILE A 49 9.072 3.846 2.224 1.00 0.00 H new ATOM 0 HB ILE A 49 6.455 5.312 2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.018 3.196 0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.855 2.591 1.726 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.157 5.747 -0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.268 6.474 0.909 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.726 4.979 0.060 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.657 2.653 0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.680 3.785 1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.846 4.399 0.302 1.00 0.00 H new ATOM 730 N LEU A 50 8.121 6.243 4.248 1.00 0.00 N ATOM 731 CA LEU A 50 8.582 7.437 4.937 1.00 0.00 C ATOM 732 C LEU A 50 9.851 7.107 5.726 1.00 0.00 C ATOM 733 O LEU A 50 10.575 8.008 6.147 1.00 0.00 O ATOM 734 CB LEU A 50 7.461 8.027 5.794 1.00 0.00 C ATOM 735 CG LEU A 50 6.514 8.997 5.084 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.061 8.531 5.205 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.703 10.425 5.600 1.00 0.00 C ATOM 0 H LEU A 50 7.186 5.932 4.512 1.00 0.00 H new ATOM 0 HA LEU A 50 8.845 8.214 4.219 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.871 7.206 6.200 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.912 8.545 6.641 1.00 0.00 H new ATOM 0 HG LEU A 50 6.763 9.003 4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.408 9.238 4.692 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.956 7.545 4.752 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.782 8.478 6.257 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.018 11.094 5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.496 10.456 6.670 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.729 10.744 5.419 1.00 0.00 H new ATOM 749 N GLU A 51 10.081 5.815 5.901 1.00 0.00 N ATOM 750 CA GLU A 51 11.250 5.355 6.632 1.00 0.00 C ATOM 751 C GLU A 51 12.143 4.506 5.726 1.00 0.00 C ATOM 752 O GLU A 51 13.057 3.833 6.202 1.00 0.00 O ATOM 753 CB GLU A 51 10.843 4.578 7.885 1.00 0.00 C ATOM 754 CG GLU A 51 10.502 5.529 9.034 1.00 0.00 C ATOM 755 CD GLU A 51 11.293 5.171 10.295 1.00 0.00 C ATOM 756 OE1 GLU A 51 12.539 5.212 10.213 1.00 0.00 O ATOM 757 OE2 GLU A 51 10.632 4.865 11.311 1.00 0.00 O ATOM 0 H GLU A 51 9.478 5.071 5.549 1.00 0.00 H new ATOM 0 HA GLU A 51 11.818 6.227 6.955 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.982 3.948 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.654 3.915 8.186 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.724 6.555 8.740 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.434 5.482 9.245 1.00 0.00 H new ATOM 764 N GLY A 52 11.848 4.564 4.435 1.00 0.00 N ATOM 765 CA GLY A 52 12.612 3.808 3.458 1.00 0.00 C ATOM 766 C GLY A 52 12.873 2.382 3.949 1.00 0.00 C ATOM 767 O GLY A 52 13.976 2.066 4.391 1.00 0.00 O ATOM 0 H GLY A 52 11.090 5.123 4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.070 3.777 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.561 4.309 3.266 1.00 0.00 H new ATOM 771 N ARG A 53 11.838 1.560 3.855 1.00 0.00 N ATOM 772 CA ARG A 53 11.941 0.176 4.284 1.00 0.00 C ATOM 773 C ARG A 53 11.749 -0.765 3.092 1.00 0.00 C ATOM 774 O ARG A 53 12.563 -1.659 2.865 1.00 0.00 O ATOM 775 CB ARG A 53 10.896 -0.148 5.354 1.00 0.00 C ATOM 776 CG ARG A 53 11.552 -0.323 6.725 1.00 0.00 C ATOM 777 CD ARG A 53 10.613 -1.045 7.694 1.00 0.00 C ATOM 778 NE ARG A 53 9.877 -0.057 8.515 1.00 0.00 N ATOM 779 CZ ARG A 53 9.153 -0.371 9.598 1.00 0.00 C ATOM 780 NH1 ARG A 53 9.063 -1.647 9.997 1.00 0.00 N ATOM 781 NH2 ARG A 53 8.518 0.591 10.281 1.00 0.00 N ATOM 0 H ARG A 53 10.924 1.826 3.488 1.00 0.00 H new ATOM 0 HA ARG A 53 12.935 0.033 4.708 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.157 0.652 5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.363 -1.059 5.083 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.477 -0.889 6.620 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.820 0.652 7.131 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.909 -1.665 7.138 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.185 -1.712 8.339 1.00 0.00 H new ATOM 0 HE ARG A 53 9.924 0.924 8.239 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.546 -2.379 9.476 1.00 0.00 H new ATOM 0 HH12 ARG A 53 8.512 -1.886 10.821 1.00 0.00 H new ATOM 0 HH21 ARG A 53 8.586 1.562 9.977 1.00 0.00 H new ATOM 0 HH22 ARG A 53 7.967 0.352 11.105 1.00 0.00 H new ATOM 795 N ILE A 54 10.668 -0.531 2.363 1.00 0.00 N ATOM 796 CA ILE A 54 10.359 -1.346 1.200 1.00 0.00 C ATOM 797 C ILE A 54 11.246 -0.915 0.030 1.00 0.00 C ATOM 798 O ILE A 54 10.903 0.009 -0.706 1.00 0.00 O ATOM 799 CB ILE A 54 8.862 -1.291 0.890 1.00 0.00 C ATOM 800 CG1 ILE A 54 8.039 -1.822 2.065 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.545 -2.029 -0.413 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.732 -1.042 2.216 1.00 0.00 C ATOM 0 H ILE A 54 9.995 0.211 2.555 1.00 0.00 H new ATOM 0 HA ILE A 54 10.581 -2.394 1.399 1.00 0.00 H new ATOM 0 HB ILE A 54 8.581 -0.248 0.746 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.820 -2.879 1.912 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.620 -1.746 2.984 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.474 -1.975 -0.611 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.090 -1.565 -1.236 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.845 -3.073 -0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.166 -1.440 3.058 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.955 0.010 2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.143 -1.140 1.304 1.00 0.00 H new