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 139:sc= 0.308 USER MOD Set 1.2: A 45 THR OG1 : rot 50:sc= 1.28 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.0655 X(o=0.36,f=0.085) USER MOD Set 2.2: A 29 TYR OH : rot -132:sc= 0.424 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl -133:sc= -0.0136 (180deg=-3.06!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl -128:sc= -0.228 (180deg=-3.71!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= -3.01! C(o=-3!,f=-6!) USER MOD Single : A 37 GLN : amide:sc= -0.236 K(o=-0.24,f=-2.6!) USER MOD Single : A 41 SER OG : rot 46:sc= 1.29 USER MOD Single : A 46 THR OG1 : rot -48:sc= 0.0972 USER MOD Single : A 48 ASN : amide:sc= -6.63! K(o=-6.6!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.621 -1.271 -2.677 1.00 0.00 N ATOM 149 CA ASN A 14 -7.361 -0.728 -3.999 1.00 0.00 C ATOM 150 C ASN A 14 -7.337 0.800 -3.923 1.00 0.00 C ATOM 151 O ASN A 14 -6.340 1.427 -4.277 1.00 0.00 O ATOM 152 CB ASN A 14 -8.456 -1.136 -4.987 1.00 0.00 C ATOM 153 CG ASN A 14 -7.885 -1.997 -6.115 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.747 -3.204 -6.000 1.00 0.00 O ATOM 155 ND2 ASN A 14 -7.563 -1.312 -7.208 1.00 0.00 N ATOM 0 HA ASN A 14 -6.403 -1.119 -4.341 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.236 -1.688 -4.463 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.923 -0.245 -5.406 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.174 -1.796 -8.017 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.705 -0.302 -7.237 1.00 0.00 H new ATOM 162 N ALA A 15 -8.447 1.355 -3.460 1.00 0.00 N ATOM 163 CA ALA A 15 -8.566 2.797 -3.333 1.00 0.00 C ATOM 164 C ALA A 15 -7.390 3.331 -2.513 1.00 0.00 C ATOM 165 O ALA A 15 -6.596 4.130 -3.007 1.00 0.00 O ATOM 166 CB ALA A 15 -9.918 3.145 -2.707 1.00 0.00 C ATOM 0 H ALA A 15 -9.272 0.832 -3.168 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.528 3.273 -4.313 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.007 4.227 -2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.720 2.769 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.991 2.687 -1.721 1.00 0.00 H new ATOM 172 N MET A 16 -7.315 2.869 -1.274 1.00 0.00 N ATOM 173 CA MET A 16 -6.249 3.290 -0.381 1.00 0.00 C ATOM 174 C MET A 16 -4.929 3.445 -1.138 1.00 0.00 C ATOM 175 O MET A 16 -4.248 4.461 -1.005 1.00 0.00 O ATOM 176 CB MET A 16 -6.080 2.257 0.735 1.00 0.00 C ATOM 177 CG MET A 16 -7.149 2.436 1.815 1.00 0.00 C ATOM 178 SD MET A 16 -7.889 0.860 2.209 1.00 0.00 S ATOM 179 CE MET A 16 -6.591 0.151 3.209 1.00 0.00 C ATOM 0 H MET A 16 -7.975 2.207 -0.867 1.00 0.00 H new ATOM 0 HA MET A 16 -6.517 4.257 0.045 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.144 1.252 0.318 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.089 2.355 1.179 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.704 2.872 2.710 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.915 3.130 1.469 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.400 -0.872 2.886 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.682 0.742 3.098 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.897 0.150 4.255 1.00 0.00 H new ATOM 189 N ALA A 17 -4.606 2.422 -1.916 1.00 0.00 N ATOM 190 CA ALA A 17 -3.379 2.432 -2.694 1.00 0.00 C ATOM 191 C ALA A 17 -3.289 3.741 -3.480 1.00 0.00 C ATOM 192 O ALA A 17 -2.351 4.515 -3.298 1.00 0.00 O ATOM 193 CB ALA A 17 -3.341 1.202 -3.603 1.00 0.00 C ATOM 0 H ALA A 17 -5.173 1.581 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.509 2.381 -2.039 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.421 1.209 -4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.378 0.299 -2.994 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.198 1.221 -4.276 1.00 0.00 H new ATOM 199 N HIS A 18 -4.278 3.948 -4.338 1.00 0.00 N ATOM 200 CA HIS A 18 -4.322 5.150 -5.152 1.00 0.00 C ATOM 201 C HIS A 18 -3.963 6.365 -4.294 1.00 0.00 C ATOM 202 O HIS A 18 -2.991 7.064 -4.577 1.00 0.00 O ATOM 203 CB HIS A 18 -5.682 5.291 -5.839 1.00 0.00 C ATOM 204 CG HIS A 18 -5.630 5.138 -7.341 1.00 0.00 C ATOM 205 ND1 HIS A 18 -4.730 5.827 -8.134 1.00 0.00 N ATOM 206 CD2 HIS A 18 -6.375 4.367 -8.184 1.00 0.00 C ATOM 207 CE1 HIS A 18 -4.933 5.480 -9.396 1.00 0.00 C ATOM 208 NE2 HIS A 18 -5.954 4.576 -9.425 1.00 0.00 N ATOM 0 H HIS A 18 -5.054 3.303 -4.487 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.582 5.081 -5.949 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.363 4.544 -5.431 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.100 6.268 -5.598 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.172 3.700 -7.891 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.386 5.848 -10.252 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.332 4.133 -10.263 1.00 0.00 H new ATOM 216 N GLN A 19 -4.767 6.580 -3.264 1.00 0.00 N ATOM 217 CA GLN A 19 -4.546 7.698 -2.363 1.00 0.00 C ATOM 218 C GLN A 19 -3.056 7.837 -2.044 1.00 0.00 C ATOM 219 O GLN A 19 -2.523 8.946 -2.020 1.00 0.00 O ATOM 220 CB GLN A 19 -5.368 7.541 -1.082 1.00 0.00 C ATOM 221 CG GLN A 19 -6.283 8.749 -0.866 1.00 0.00 C ATOM 222 CD GLN A 19 -6.231 9.223 0.588 1.00 0.00 C ATOM 223 OE1 GLN A 19 -5.534 10.162 0.938 1.00 0.00 O ATOM 224 NE2 GLN A 19 -7.004 8.522 1.414 1.00 0.00 N ATOM 0 H GLN A 19 -5.573 5.999 -3.033 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.878 8.610 -2.860 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.967 6.632 -1.139 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.700 7.429 -0.228 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.982 9.561 -1.528 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.307 8.486 -1.130 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.563 7.748 1.056 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.038 8.759 2.405 1.00 0.00 H new ATOM 233 N ILE A 20 -2.426 6.696 -1.807 1.00 0.00 N ATOM 234 CA ILE A 20 -1.008 6.677 -1.491 1.00 0.00 C ATOM 235 C ILE A 20 -0.205 7.027 -2.745 1.00 0.00 C ATOM 236 O ILE A 20 0.516 8.023 -2.767 1.00 0.00 O ATOM 237 CB ILE A 20 -0.617 5.336 -0.865 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.363 5.107 0.451 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.900 5.235 -0.689 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.065 3.716 1.015 1.00 0.00 C ATOM 0 H ILE A 20 -2.871 5.778 -1.827 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.775 7.433 -0.742 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.916 4.540 -1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.071 5.867 1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.435 5.216 0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.151 4.273 -0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.386 5.322 -1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.245 6.038 -0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.607 3.579 1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.380 2.958 0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.005 3.619 1.199 1.00 0.00 H new ATOM 252 N GLN A 21 -0.357 6.188 -3.760 1.00 0.00 N ATOM 253 CA GLN A 21 0.345 6.396 -5.015 1.00 0.00 C ATOM 254 C GLN A 21 0.390 7.887 -5.356 1.00 0.00 C ATOM 255 O GLN A 21 1.371 8.369 -5.921 1.00 0.00 O ATOM 256 CB GLN A 21 -0.303 5.594 -6.145 1.00 0.00 C ATOM 257 CG GLN A 21 0.713 5.278 -7.245 1.00 0.00 C ATOM 258 CD GLN A 21 0.229 5.792 -8.602 1.00 0.00 C ATOM 259 OE1 GLN A 21 -0.687 5.259 -9.206 1.00 0.00 O ATOM 260 NE2 GLN A 21 0.894 6.855 -9.046 1.00 0.00 N ATOM 0 H GLN A 21 -0.956 5.363 -3.738 1.00 0.00 H new ATOM 0 HA GLN A 21 1.368 6.038 -4.901 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.715 4.666 -5.748 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.136 6.158 -6.565 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.673 5.734 -7.001 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.875 4.201 -7.297 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.651 7.252 -8.490 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.647 7.273 -9.943 1.00 0.00 H new ATOM 269 N GLU A 22 -0.685 8.576 -5.000 1.00 0.00 N ATOM 270 CA GLU A 22 -0.780 10.002 -5.262 1.00 0.00 C ATOM 271 C GLU A 22 0.329 10.753 -4.523 1.00 0.00 C ATOM 272 O GLU A 22 1.053 11.546 -5.123 1.00 0.00 O ATOM 273 CB GLU A 22 -2.159 10.540 -4.874 1.00 0.00 C ATOM 274 CG GLU A 22 -3.223 10.099 -5.880 1.00 0.00 C ATOM 275 CD GLU A 22 -3.473 11.187 -6.926 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.653 12.350 -6.503 1.00 0.00 O ATOM 277 OE2 GLU A 22 -3.479 10.832 -8.125 1.00 0.00 O ATOM 0 H GLU A 22 -1.497 8.173 -4.533 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.651 10.164 -6.332 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.425 10.184 -3.879 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.128 11.628 -4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.903 9.181 -6.374 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.152 9.872 -5.357 1.00 0.00 H new ATOM 284 N MET A 23 0.429 10.476 -3.232 1.00 0.00 N ATOM 285 CA MET A 23 1.438 11.115 -2.405 1.00 0.00 C ATOM 286 C MET A 23 2.793 10.422 -2.559 1.00 0.00 C ATOM 287 O MET A 23 3.837 11.035 -2.337 1.00 0.00 O ATOM 288 CB MET A 23 1.003 11.065 -0.938 1.00 0.00 C ATOM 289 CG MET A 23 -0.138 12.049 -0.671 1.00 0.00 C ATOM 290 SD MET A 23 -0.002 12.706 0.983 1.00 0.00 S ATOM 291 CE MET A 23 -0.292 11.222 1.931 1.00 0.00 C ATOM 0 H MET A 23 -0.173 9.817 -2.738 1.00 0.00 H new ATOM 0 HA MET A 23 1.542 12.151 -2.728 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.683 10.054 -0.684 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.851 11.302 -0.295 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.107 12.861 -1.398 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.098 11.548 -0.794 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.078 11.406 2.663 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.599 10.418 1.263 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.624 10.935 2.447 1.00 0.00 H new ATOM 301 N PHE A 24 2.734 9.154 -2.939 1.00 0.00 N ATOM 302 CA PHE A 24 3.944 8.371 -3.126 1.00 0.00 C ATOM 303 C PHE A 24 3.887 7.579 -4.434 1.00 0.00 C ATOM 304 O PHE A 24 3.617 6.379 -4.426 1.00 0.00 O ATOM 305 CB PHE A 24 4.028 7.392 -1.954 1.00 0.00 C ATOM 306 CG PHE A 24 3.781 8.035 -0.587 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.525 8.416 -0.233 1.00 0.00 C ATOM 308 CD2 PHE A 24 4.817 8.224 0.273 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.295 9.013 1.035 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.588 8.820 1.541 1.00 0.00 C ATOM 311 CZ PHE A 24 3.332 9.202 1.896 1.00 0.00 C ATOM 0 H PHE A 24 1.867 8.649 -3.123 1.00 0.00 H new ATOM 0 HA PHE A 24 4.811 9.030 -3.169 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.300 6.595 -2.106 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.014 6.927 -1.952 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.702 8.265 -0.916 1.00 0.00 H new ATOM 0 HD2 PHE A 24 5.815 7.921 -0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.297 9.317 1.316 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.411 8.970 2.224 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.158 9.655 2.861 1.00 0.00 H new ATOM 321 N PRO A 25 4.154 8.301 -5.555 1.00 0.00 N ATOM 322 CA PRO A 25 4.136 7.678 -6.868 1.00 0.00 C ATOM 323 C PRO A 25 5.383 6.818 -7.084 1.00 0.00 C ATOM 324 O PRO A 25 5.317 5.777 -7.734 1.00 0.00 O ATOM 325 CB PRO A 25 4.034 8.834 -7.850 1.00 0.00 C ATOM 326 CG PRO A 25 4.466 10.073 -7.082 1.00 0.00 C ATOM 327 CD PRO A 25 4.478 9.724 -5.603 1.00 0.00 C ATOM 0 HA PRO A 25 3.301 6.989 -6.996 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.675 8.668 -8.716 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.015 8.941 -8.223 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.455 10.397 -7.406 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.781 10.899 -7.274 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.452 9.923 -5.157 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.748 10.315 -5.051 1.00 0.00 H new ATOM 335 N GLN A 26 6.489 7.286 -6.525 1.00 0.00 N ATOM 336 CA GLN A 26 7.749 6.573 -6.648 1.00 0.00 C ATOM 337 C GLN A 26 7.531 5.072 -6.445 1.00 0.00 C ATOM 338 O GLN A 26 7.972 4.261 -7.259 1.00 0.00 O ATOM 339 CB GLN A 26 8.785 7.115 -5.661 1.00 0.00 C ATOM 340 CG GLN A 26 8.260 7.050 -4.225 1.00 0.00 C ATOM 341 CD GLN A 26 9.149 7.861 -3.280 1.00 0.00 C ATOM 342 OE1 GLN A 26 9.231 9.076 -3.353 1.00 0.00 O ATOM 343 NE2 GLN A 26 9.807 7.124 -2.390 1.00 0.00 N ATOM 0 H GLN A 26 6.539 8.150 -5.986 1.00 0.00 H new ATOM 0 HA GLN A 26 8.137 6.732 -7.654 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.706 6.538 -5.742 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.031 8.146 -5.916 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.240 7.433 -4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.223 6.012 -3.894 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.693 6.110 -2.383 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.425 7.572 -1.714 1.00 0.00 H new ATOM 352 N VAL A 27 6.852 4.747 -5.355 1.00 0.00 N ATOM 353 CA VAL A 27 6.570 3.358 -5.035 1.00 0.00 C ATOM 354 C VAL A 27 5.501 2.825 -5.991 1.00 0.00 C ATOM 355 O VAL A 27 4.552 3.534 -6.324 1.00 0.00 O ATOM 356 CB VAL A 27 6.173 3.230 -3.563 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.834 3.922 -3.294 1.00 0.00 C ATOM 358 CG2 VAL A 27 6.128 1.763 -3.132 1.00 0.00 C ATOM 0 H VAL A 27 6.489 5.422 -4.682 1.00 0.00 H new ATOM 0 HA VAL A 27 7.462 2.746 -5.172 1.00 0.00 H new ATOM 0 HB VAL A 27 6.935 3.731 -2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.575 3.816 -2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.915 4.980 -3.543 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.058 3.463 -3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.843 1.701 -2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.397 1.228 -3.738 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.112 1.313 -3.268 1.00 0.00 H new ATOM 368 N PRO A 28 5.695 1.548 -6.417 1.00 0.00 N ATOM 369 CA PRO A 28 4.759 0.913 -7.328 1.00 0.00 C ATOM 370 C PRO A 28 3.474 0.511 -6.602 1.00 0.00 C ATOM 371 O PRO A 28 3.479 0.311 -5.388 1.00 0.00 O ATOM 372 CB PRO A 28 5.513 -0.276 -7.901 1.00 0.00 C ATOM 373 CG PRO A 28 6.670 -0.534 -6.949 1.00 0.00 C ATOM 374 CD PRO A 28 6.807 0.679 -6.043 1.00 0.00 C ATOM 0 HA PRO A 28 4.429 1.580 -8.124 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.866 -1.150 -7.975 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.875 -0.061 -8.906 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.486 -1.432 -6.359 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.592 -0.701 -7.505 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.752 0.396 -4.992 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.765 1.177 -6.190 1.00 0.00 H new ATOM 382 N TYR A 29 2.403 0.406 -7.375 1.00 0.00 N ATOM 383 CA TYR A 29 1.113 0.032 -6.821 1.00 0.00 C ATOM 384 C TYR A 29 1.142 -1.399 -6.282 1.00 0.00 C ATOM 385 O TYR A 29 0.682 -1.658 -5.171 1.00 0.00 O ATOM 386 CB TYR A 29 0.118 0.108 -7.980 1.00 0.00 C ATOM 387 CG TYR A 29 -1.299 0.503 -7.559 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.609 1.829 -7.335 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.268 -0.468 -7.403 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.942 2.200 -6.939 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.602 -0.096 -7.006 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.873 1.219 -6.794 1.00 0.00 C ATOM 393 OH TYR A 29 -5.133 1.570 -6.420 1.00 0.00 O ATOM 0 H TYR A 29 2.402 0.574 -8.381 1.00 0.00 H new ATOM 0 HA TYR A 29 0.844 0.691 -5.996 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.483 0.829 -8.712 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.081 -0.861 -8.478 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.851 2.589 -7.457 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.026 -1.506 -7.578 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.197 3.234 -6.761 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.370 -0.845 -6.880 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.431 0.989 -5.689 1.00 0.00 H new ATOM 403 N HIS A 30 1.686 -2.293 -7.095 1.00 0.00 N ATOM 404 CA HIS A 30 1.781 -3.692 -6.714 1.00 0.00 C ATOM 405 C HIS A 30 2.265 -3.798 -5.267 1.00 0.00 C ATOM 406 O HIS A 30 1.577 -4.363 -4.418 1.00 0.00 O ATOM 407 CB HIS A 30 2.667 -4.463 -7.694 1.00 0.00 C ATOM 408 CG HIS A 30 3.218 -5.754 -7.138 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.498 -6.936 -7.134 1.00 0.00 N ATOM 410 CD2 HIS A 30 4.426 -6.037 -6.570 1.00 0.00 C ATOM 411 CE1 HIS A 30 3.248 -7.881 -6.584 1.00 0.00 C ATOM 412 NE2 HIS A 30 4.442 -7.321 -6.235 1.00 0.00 N ATOM 0 H HIS A 30 2.066 -2.075 -8.016 1.00 0.00 H new ATOM 0 HA HIS A 30 0.795 -4.154 -6.765 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.091 -4.683 -8.593 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.498 -3.825 -7.996 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.233 -5.335 -6.419 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.964 -8.913 -6.438 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.219 -7.809 -5.790 1.00 0.00 H new ATOM 420 N LEU A 31 3.446 -3.245 -5.030 1.00 0.00 N ATOM 421 CA LEU A 31 4.030 -3.271 -3.700 1.00 0.00 C ATOM 422 C LEU A 31 3.023 -2.710 -2.694 1.00 0.00 C ATOM 423 O LEU A 31 2.635 -3.396 -1.750 1.00 0.00 O ATOM 424 CB LEU A 31 5.376 -2.544 -3.692 1.00 0.00 C ATOM 425 CG LEU A 31 6.602 -3.397 -4.026 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.851 -2.528 -4.176 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.796 -4.506 -2.989 1.00 0.00 C ATOM 0 H LEU A 31 4.014 -2.777 -5.736 1.00 0.00 H new ATOM 0 HA LEU A 31 4.245 -4.296 -3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.326 -1.721 -4.405 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.522 -2.103 -2.706 1.00 0.00 H new ATOM 0 HG LEU A 31 6.430 -3.881 -4.988 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.707 -3.159 -4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.698 -1.807 -4.979 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.039 -1.997 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.674 -5.098 -3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.937 -4.062 -2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.916 -5.149 -2.975 1.00 0.00 H new ATOM 439 N VAL A 32 2.628 -1.468 -2.931 1.00 0.00 N ATOM 440 CA VAL A 32 1.673 -0.807 -2.057 1.00 0.00 C ATOM 441 C VAL A 32 0.569 -1.795 -1.675 1.00 0.00 C ATOM 442 O VAL A 32 0.394 -2.111 -0.499 1.00 0.00 O ATOM 443 CB VAL A 32 1.136 0.458 -2.730 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.227 0.849 -2.155 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.134 1.611 -2.607 1.00 0.00 C ATOM 0 H VAL A 32 2.952 -0.902 -3.715 1.00 0.00 H new ATOM 0 HA VAL A 32 2.157 -0.488 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 32 1.003 0.242 -3.790 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.586 1.751 -2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.937 0.038 -2.318 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.131 1.037 -1.086 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.727 2.498 -3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.314 1.826 -1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.073 1.332 -3.086 1.00 0.00 H new ATOM 455 N LEU A 33 -0.147 -2.255 -2.690 1.00 0.00 N ATOM 456 CA LEU A 33 -1.229 -3.201 -2.475 1.00 0.00 C ATOM 457 C LEU A 33 -0.803 -4.226 -1.423 1.00 0.00 C ATOM 458 O LEU A 33 -1.333 -4.239 -0.313 1.00 0.00 O ATOM 459 CB LEU A 33 -1.666 -3.826 -3.802 1.00 0.00 C ATOM 460 CG LEU A 33 -2.671 -3.018 -4.625 1.00 0.00 C ATOM 461 CD1 LEU A 33 -2.646 -3.446 -6.094 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.075 -3.113 -4.024 1.00 0.00 C ATOM 0 H LEU A 33 0.001 -1.990 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.109 -2.691 -2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.778 -3.993 -4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.099 -4.804 -3.595 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.377 -1.969 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.369 -2.856 -6.657 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.649 -3.284 -6.503 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.902 -4.503 -6.169 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.770 -2.530 -4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.394 -4.155 -4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.062 -2.722 -3.007 1.00 0.00 H new ATOM 474 N GLN A 34 0.151 -5.061 -1.809 1.00 0.00 N ATOM 475 CA GLN A 34 0.655 -6.087 -0.912 1.00 0.00 C ATOM 476 C GLN A 34 0.759 -5.542 0.514 1.00 0.00 C ATOM 477 O GLN A 34 -0.001 -5.945 1.393 1.00 0.00 O ATOM 478 CB GLN A 34 2.005 -6.623 -1.395 1.00 0.00 C ATOM 479 CG GLN A 34 2.154 -8.109 -1.066 1.00 0.00 C ATOM 480 CD GLN A 34 3.487 -8.386 -0.369 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.588 -8.411 0.847 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.502 -8.590 -1.203 1.00 0.00 N ATOM 0 H GLN A 34 0.588 -5.048 -2.731 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.049 -6.919 -0.911 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.095 -6.474 -2.471 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.812 -6.060 -0.926 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.332 -8.427 -0.425 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.090 -8.696 -1.982 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.349 -8.555 -2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.434 -8.781 -0.835 1.00 0.00 H new ATOM 491 N ASP A 35 1.707 -4.635 0.698 1.00 0.00 N ATOM 492 CA ASP A 35 1.921 -4.031 2.002 1.00 0.00 C ATOM 493 C ASP A 35 0.567 -3.704 2.636 1.00 0.00 C ATOM 494 O ASP A 35 0.338 -4.004 3.807 1.00 0.00 O ATOM 495 CB ASP A 35 2.713 -2.728 1.882 1.00 0.00 C ATOM 496 CG ASP A 35 3.337 -2.228 3.187 1.00 0.00 C ATOM 497 OD1 ASP A 35 2.626 -1.500 3.913 1.00 0.00 O ATOM 498 OD2 ASP A 35 4.511 -2.585 3.428 1.00 0.00 O ATOM 0 H ASP A 35 2.335 -4.304 -0.034 1.00 0.00 H new ATOM 0 HA ASP A 35 2.481 -4.739 2.614 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.506 -2.869 1.148 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.052 -1.953 1.493 1.00 0.00 H new ATOM 503 N LEU A 36 -0.294 -3.094 1.835 1.00 0.00 N ATOM 504 CA LEU A 36 -1.619 -2.724 2.303 1.00 0.00 C ATOM 505 C LEU A 36 -2.348 -3.974 2.798 1.00 0.00 C ATOM 506 O LEU A 36 -2.971 -3.954 3.859 1.00 0.00 O ATOM 507 CB LEU A 36 -2.377 -1.960 1.215 1.00 0.00 C ATOM 508 CG LEU A 36 -2.821 -0.542 1.577 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.702 0.468 1.312 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.114 -0.169 0.849 1.00 0.00 C ATOM 0 H LEU A 36 -0.100 -2.847 0.865 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.547 -2.041 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.745 -1.906 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.260 -2.537 0.942 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.034 -0.514 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.044 1.468 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.830 0.211 1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.434 0.445 0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.407 0.844 1.124 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.953 -0.220 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.904 -0.865 1.131 1.00 0.00 H new ATOM 522 N GLN A 37 -2.245 -5.033 2.008 1.00 0.00 N ATOM 523 CA GLN A 37 -2.888 -6.289 2.353 1.00 0.00 C ATOM 524 C GLN A 37 -2.290 -6.854 3.644 1.00 0.00 C ATOM 525 O GLN A 37 -2.828 -7.798 4.220 1.00 0.00 O ATOM 526 CB GLN A 37 -2.771 -7.297 1.208 1.00 0.00 C ATOM 527 CG GLN A 37 -3.801 -7.007 0.115 1.00 0.00 C ATOM 528 CD GLN A 37 -5.016 -7.927 0.248 1.00 0.00 C ATOM 529 OE1 GLN A 37 -4.983 -8.950 0.912 1.00 0.00 O ATOM 530 NE2 GLN A 37 -6.087 -7.508 -0.420 1.00 0.00 N ATOM 0 H GLN A 37 -1.726 -5.047 1.130 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.948 -6.099 2.519 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.767 -7.258 0.786 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.917 -8.307 1.591 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.120 -5.967 0.178 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.344 -7.142 -0.865 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.047 -6.642 -0.957 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.949 -8.053 -0.396 1.00 0.00 H new ATOM 539 N LEU A 38 -1.186 -6.251 4.060 1.00 0.00 N ATOM 540 CA LEU A 38 -0.510 -6.682 5.272 1.00 0.00 C ATOM 541 C LEU A 38 -0.787 -5.676 6.391 1.00 0.00 C ATOM 542 O LEU A 38 -1.405 -6.017 7.398 1.00 0.00 O ATOM 543 CB LEU A 38 0.979 -6.907 5.003 1.00 0.00 C ATOM 544 CG LEU A 38 1.334 -7.479 3.629 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.687 -8.194 3.665 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.219 -8.389 3.109 1.00 0.00 C ATOM 0 H LEU A 38 -0.743 -5.468 3.580 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.900 -7.644 5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.497 -5.956 5.123 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.368 -7.581 5.766 1.00 0.00 H new ATOM 0 HG LEU A 38 1.427 -6.650 2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.915 -8.591 2.676 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.464 -7.489 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.647 -9.012 4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.497 -8.782 2.131 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.070 -9.216 3.804 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.705 -7.818 3.021 1.00 0.00 H new ATOM 558 N THR A 39 -0.318 -4.456 6.176 1.00 0.00 N ATOM 559 CA THR A 39 -0.508 -3.398 7.154 1.00 0.00 C ATOM 560 C THR A 39 -1.990 -3.037 7.268 1.00 0.00 C ATOM 561 O THR A 39 -2.502 -2.842 8.369 1.00 0.00 O ATOM 562 CB THR A 39 0.376 -2.216 6.750 1.00 0.00 C ATOM 563 OG1 THR A 39 0.085 -2.022 5.368 1.00 0.00 O ATOM 564 CG2 THR A 39 1.866 -2.565 6.771 1.00 0.00 C ATOM 0 H THR A 39 0.193 -4.176 5.339 1.00 0.00 H new ATOM 0 HA THR A 39 -0.207 -3.722 8.150 1.00 0.00 H new ATOM 0 HB THR A 39 0.190 -1.377 7.421 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.030 -1.062 5.177 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.448 -1.692 6.477 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.154 -2.871 7.777 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.058 -3.381 6.075 1.00 0.00 H new ATOM 572 N ARG A 40 -2.638 -2.960 6.115 1.00 0.00 N ATOM 573 CA ARG A 40 -4.051 -2.626 6.071 1.00 0.00 C ATOM 574 C ARG A 40 -4.280 -1.213 6.611 1.00 0.00 C ATOM 575 O ARG A 40 -5.258 -0.964 7.314 1.00 0.00 O ATOM 576 CB ARG A 40 -4.877 -3.618 6.893 1.00 0.00 C ATOM 577 CG ARG A 40 -4.926 -4.987 6.211 1.00 0.00 C ATOM 578 CD ARG A 40 -6.309 -5.254 5.614 1.00 0.00 C ATOM 579 NE ARG A 40 -7.324 -5.301 6.690 1.00 0.00 N ATOM 580 CZ ARG A 40 -8.560 -5.794 6.536 1.00 0.00 C ATOM 581 NH1 ARG A 40 -8.942 -6.286 5.349 1.00 0.00 N ATOM 582 NH2 ARG A 40 -9.415 -5.796 7.568 1.00 0.00 N ATOM 0 H ARG A 40 -2.210 -3.123 5.204 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.371 -2.677 5.030 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.445 -3.719 7.889 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.889 -3.235 7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.172 -5.033 5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.681 -5.766 6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.562 -4.472 4.898 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.302 -6.197 5.067 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.066 -4.935 7.607 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.292 -6.285 4.563 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.883 -6.661 5.232 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.125 -5.422 8.471 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.356 -6.172 7.450 1.00 0.00 H new ATOM 596 N SER A 41 -3.361 -0.325 6.262 1.00 0.00 N ATOM 597 CA SER A 41 -3.450 1.057 6.703 1.00 0.00 C ATOM 598 C SER A 41 -2.415 1.909 5.966 1.00 0.00 C ATOM 599 O SER A 41 -1.228 1.866 6.286 1.00 0.00 O ATOM 600 CB SER A 41 -3.247 1.167 8.216 1.00 0.00 C ATOM 601 OG SER A 41 -4.457 0.944 8.934 1.00 0.00 O ATOM 0 H SER A 41 -2.551 -0.535 5.679 1.00 0.00 H new ATOM 0 HA SER A 41 -4.449 1.426 6.470 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.497 0.443 8.535 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.858 2.156 8.459 1.00 0.00 H new ATOM 0 HG SER A 41 -4.907 0.150 8.577 1.00 0.00 H new ATOM 607 N VAL A 42 -2.903 2.664 4.993 1.00 0.00 N ATOM 608 CA VAL A 42 -2.035 3.525 4.207 1.00 0.00 C ATOM 609 C VAL A 42 -1.001 4.177 5.127 1.00 0.00 C ATOM 610 O VAL A 42 0.132 4.423 4.718 1.00 0.00 O ATOM 611 CB VAL A 42 -2.872 4.545 3.432 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.046 3.866 2.724 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.361 5.665 4.353 1.00 0.00 C ATOM 0 H VAL A 42 -3.888 2.698 4.731 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.489 2.942 3.466 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.234 4.992 2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.625 4.613 2.181 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.667 3.121 2.024 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.684 3.379 3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.953 6.377 3.778 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.975 5.241 5.148 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.504 6.177 4.791 1.00 0.00 H new ATOM 623 N GLU A 43 -1.429 4.437 6.354 1.00 0.00 N ATOM 624 CA GLU A 43 -0.554 5.055 7.336 1.00 0.00 C ATOM 625 C GLU A 43 0.653 4.156 7.611 1.00 0.00 C ATOM 626 O GLU A 43 1.784 4.511 7.281 1.00 0.00 O ATOM 627 CB GLU A 43 -1.312 5.365 8.628 1.00 0.00 C ATOM 628 CG GLU A 43 -0.772 6.634 9.290 1.00 0.00 C ATOM 629 CD GLU A 43 -1.577 6.985 10.543 1.00 0.00 C ATOM 630 OE1 GLU A 43 -1.219 6.451 11.615 1.00 0.00 O ATOM 631 OE2 GLU A 43 -2.532 7.778 10.400 1.00 0.00 O ATOM 0 H GLU A 43 -2.370 4.231 6.690 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.194 6.000 6.929 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.373 5.487 8.411 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.222 4.525 9.317 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.276 6.492 9.555 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.813 7.463 8.583 1.00 0.00 H new ATOM 638 N ILE A 44 0.372 3.010 8.214 1.00 0.00 N ATOM 639 CA ILE A 44 1.421 2.058 8.537 1.00 0.00 C ATOM 640 C ILE A 44 2.097 1.592 7.246 1.00 0.00 C ATOM 641 O ILE A 44 3.173 0.997 7.285 1.00 0.00 O ATOM 642 CB ILE A 44 0.863 0.914 9.387 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.420 1.418 10.762 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.872 -0.231 9.494 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.971 0.889 11.117 1.00 0.00 C ATOM 0 H ILE A 44 -0.567 2.719 8.487 1.00 0.00 H new ATOM 0 HA ILE A 44 2.191 2.532 9.147 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.022 0.518 8.889 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.138 1.101 11.518 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.411 2.508 10.768 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.451 -1.031 10.103 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.096 -0.613 8.498 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.789 0.134 9.957 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.262 1.262 12.099 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.690 1.228 10.372 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.953 -0.201 11.133 1.00 0.00 H new ATOM 657 N THR A 45 1.438 1.881 6.134 1.00 0.00 N ATOM 658 CA THR A 45 1.962 1.499 4.833 1.00 0.00 C ATOM 659 C THR A 45 3.111 2.424 4.428 1.00 0.00 C ATOM 660 O THR A 45 4.205 1.959 4.112 1.00 0.00 O ATOM 661 CB THR A 45 0.801 1.500 3.837 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.152 0.611 4.413 1.00 0.00 O ATOM 663 CG2 THR A 45 1.170 0.840 2.507 1.00 0.00 C ATOM 0 H THR A 45 0.546 2.375 6.106 1.00 0.00 H new ATOM 0 HA THR A 45 2.388 0.496 4.857 1.00 0.00 H new ATOM 0 HB THR A 45 0.479 2.526 3.656 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.299 0.852 5.352 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.311 0.867 1.837 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.002 1.378 2.053 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.460 -0.196 2.683 1.00 0.00 H new ATOM 671 N THR A 46 2.824 3.717 4.451 1.00 0.00 N ATOM 672 CA THR A 46 3.819 4.712 4.091 1.00 0.00 C ATOM 673 C THR A 46 4.987 4.680 5.080 1.00 0.00 C ATOM 674 O THR A 46 6.134 4.903 4.698 1.00 0.00 O ATOM 675 CB THR A 46 3.123 6.072 4.015 1.00 0.00 C ATOM 676 OG1 THR A 46 2.815 6.380 5.372 1.00 0.00 O ATOM 677 CG2 THR A 46 1.757 5.993 3.331 1.00 0.00 C ATOM 0 H THR A 46 1.915 4.099 4.714 1.00 0.00 H new ATOM 0 HA THR A 46 4.255 4.500 3.115 1.00 0.00 H new ATOM 0 HB THR A 46 3.758 6.775 3.476 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.388 5.606 5.794 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.306 6.985 3.303 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.880 5.622 2.314 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.110 5.316 3.888 1.00 0.00 H new ATOM 685 N ASP A 47 4.653 4.402 6.331 1.00 0.00 N ATOM 686 CA ASP A 47 5.659 4.339 7.378 1.00 0.00 C ATOM 687 C ASP A 47 6.818 3.455 6.913 1.00 0.00 C ATOM 688 O ASP A 47 7.947 3.613 7.374 1.00 0.00 O ATOM 689 CB ASP A 47 5.084 3.730 8.658 1.00 0.00 C ATOM 690 CG ASP A 47 5.859 4.061 9.936 1.00 0.00 C ATOM 691 OD1 ASP A 47 5.772 5.231 10.365 1.00 0.00 O ATOM 692 OD2 ASP A 47 6.520 3.135 10.454 1.00 0.00 O ATOM 0 H ASP A 47 3.700 4.218 6.644 1.00 0.00 H new ATOM 0 HA ASP A 47 5.997 5.355 7.582 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.056 4.072 8.775 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.048 2.647 8.543 1.00 0.00 H new ATOM 697 N ASN A 48 6.498 2.545 6.004 1.00 0.00 N ATOM 698 CA ASN A 48 7.499 1.636 5.472 1.00 0.00 C ATOM 699 C ASN A 48 8.337 2.367 4.421 1.00 0.00 C ATOM 700 O ASN A 48 9.537 2.125 4.302 1.00 0.00 O ATOM 701 CB ASN A 48 6.843 0.429 4.798 1.00 0.00 C ATOM 702 CG ASN A 48 5.705 -0.126 5.656 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.839 -0.340 6.849 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.579 -0.348 4.983 1.00 0.00 N ATOM 0 H ASN A 48 5.560 2.418 5.623 1.00 0.00 H new ATOM 0 HA ASN A 48 8.119 1.294 6.300 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.458 0.719 3.820 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.589 -0.348 4.630 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.761 -0.719 5.466 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.534 -0.147 3.984 1.00 0.00 H new ATOM 711 N ILE A 49 7.672 3.245 3.685 1.00 0.00 N ATOM 712 CA ILE A 49 8.341 4.013 2.649 1.00 0.00 C ATOM 713 C ILE A 49 8.991 5.249 3.274 1.00 0.00 C ATOM 714 O ILE A 49 10.201 5.441 3.164 1.00 0.00 O ATOM 715 CB ILE A 49 7.370 4.337 1.511 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.711 3.065 0.974 1.00 0.00 C ATOM 717 CG2 ILE A 49 8.067 5.133 0.406 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.209 3.271 0.768 1.00 0.00 C ATOM 0 H ILE A 49 6.676 3.442 3.786 1.00 0.00 H new ATOM 0 HA ILE A 49 9.141 3.427 2.197 1.00 0.00 H new ATOM 0 HB ILE A 49 6.575 4.968 1.909 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.176 2.781 0.030 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.877 2.243 1.671 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.355 5.350 -0.390 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.449 6.068 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.895 4.549 0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.765 2.352 0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.744 3.531 1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.047 4.077 0.052 1.00 0.00 H new ATOM 730 N LEU A 50 8.158 6.055 3.916 1.00 0.00 N ATOM 731 CA LEU A 50 8.636 7.267 4.558 1.00 0.00 C ATOM 732 C LEU A 50 9.978 6.985 5.235 1.00 0.00 C ATOM 733 O LEU A 50 10.976 7.642 4.941 1.00 0.00 O ATOM 734 CB LEU A 50 7.574 7.825 5.508 1.00 0.00 C ATOM 735 CG LEU A 50 6.500 8.708 4.869 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.099 8.165 5.159 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.653 10.164 5.313 1.00 0.00 C ATOM 0 H LEU A 50 7.155 5.892 4.005 1.00 0.00 H new ATOM 0 HA LEU A 50 8.810 8.047 3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.081 6.988 6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.076 8.402 6.284 1.00 0.00 H new ATOM 0 HG LEU A 50 6.637 8.684 3.788 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.355 8.811 4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.008 7.157 4.754 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.934 8.140 6.236 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.878 10.771 4.845 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.557 10.226 6.397 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.634 10.534 5.014 1.00 0.00 H new ATOM 749 N GLU A 51 9.961 6.007 6.129 1.00 0.00 N ATOM 750 CA GLU A 51 11.164 5.630 6.850 1.00 0.00 C ATOM 751 C GLU A 51 12.113 4.857 5.931 1.00 0.00 C ATOM 752 O GLU A 51 13.329 4.900 6.111 1.00 0.00 O ATOM 753 CB GLU A 51 10.823 4.813 8.098 1.00 0.00 C ATOM 754 CG GLU A 51 11.248 5.550 9.369 1.00 0.00 C ATOM 755 CD GLU A 51 11.902 4.591 10.366 1.00 0.00 C ATOM 756 OE1 GLU A 51 12.846 3.889 9.942 1.00 0.00 O ATOM 757 OE2 GLU A 51 11.445 4.583 11.529 1.00 0.00 O ATOM 0 H GLU A 51 9.132 5.464 6.370 1.00 0.00 H new ATOM 0 HA GLU A 51 11.667 6.540 7.178 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.751 4.618 8.128 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.322 3.845 8.051 1.00 0.00 H new ATOM 0 HG2 GLU A 51 11.946 6.348 9.115 1.00 0.00 H new ATOM 0 HG3 GLU A 51 10.379 6.021 9.828 1.00 0.00 H new ATOM 764 N GLY A 52 11.521 4.168 4.966 1.00 0.00 N ATOM 765 CA GLY A 52 12.298 3.387 4.019 1.00 0.00 C ATOM 766 C GLY A 52 12.538 1.970 4.544 1.00 0.00 C ATOM 767 O GLY A 52 13.394 1.758 5.401 1.00 0.00 O ATOM 0 H GLY A 52 10.512 4.135 4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.775 3.341 3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.254 3.877 3.835 1.00 0.00 H new ATOM 771 N ARG A 53 11.766 1.036 4.007 1.00 0.00 N ATOM 772 CA ARG A 53 11.883 -0.355 4.410 1.00 0.00 C ATOM 773 C ARG A 53 11.722 -1.274 3.197 1.00 0.00 C ATOM 774 O ARG A 53 12.588 -2.104 2.924 1.00 0.00 O ATOM 775 CB ARG A 53 10.829 -0.715 5.458 1.00 0.00 C ATOM 776 CG ARG A 53 11.480 -1.020 6.809 1.00 0.00 C ATOM 777 CD ARG A 53 10.879 -2.279 7.436 1.00 0.00 C ATOM 778 NE ARG A 53 11.958 -3.178 7.901 1.00 0.00 N ATOM 779 CZ ARG A 53 12.760 -3.874 7.084 1.00 0.00 C ATOM 780 NH1 ARG A 53 12.609 -3.779 5.756 1.00 0.00 N ATOM 781 NH2 ARG A 53 13.713 -4.666 7.595 1.00 0.00 N ATOM 0 H ARG A 53 11.057 1.216 3.296 1.00 0.00 H new ATOM 0 HA ARG A 53 12.873 -0.492 4.845 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.124 0.109 5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.258 -1.580 5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.554 -1.152 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.343 -0.174 7.482 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.236 -2.007 8.273 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.253 -2.795 6.707 1.00 0.00 H new ATOM 0 HE ARG A 53 12.100 -3.274 8.906 1.00 0.00 H new ATOM 0 HH11 ARG A 53 11.883 -3.177 5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 53 13.220 -4.309 5.134 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.828 -4.739 8.606 1.00 0.00 H new ATOM 0 HH22 ARG A 53 14.324 -5.196 6.973 1.00 0.00 H new ATOM 795 N ILE A 54 10.608 -1.095 2.503 1.00 0.00 N ATOM 796 CA ILE A 54 10.322 -1.898 1.327 1.00 0.00 C ATOM 797 C ILE A 54 11.267 -1.490 0.194 1.00 0.00 C ATOM 798 O ILE A 54 10.985 -0.549 -0.546 1.00 0.00 O ATOM 799 CB ILE A 54 8.841 -1.800 0.957 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.957 -2.332 2.087 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.559 -2.505 -0.371 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.681 -1.498 2.224 1.00 0.00 C ATOM 0 H ILE A 54 9.893 -0.405 2.733 1.00 0.00 H new ATOM 0 HA ILE A 54 10.506 -2.953 1.533 1.00 0.00 H new ATOM 0 HB ILE A 54 8.592 -0.747 0.822 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.697 -3.372 1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.510 -2.314 3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.499 -2.420 -0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.148 -2.040 -1.162 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.829 -3.558 -0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.071 -1.897 3.034 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.944 -0.463 2.444 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.118 -1.539 1.292 1.00 0.00 H new