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 141:sc= 0.799 USER MOD Set 1.2: A 45 THR OG1 : rot 46:sc= 0.211! USER MOD Set 2.1: A 14 ASN : amide:sc=-0.00746 X(o=0.85,f=0.85) USER MOD Set 2.2: A 29 TYR OH : rot -108:sc= 0.855 USER MOD Single : A 16 MET CE :methyl -129:sc= 0 (180deg=-1.68) USER MOD Single : A 18 HIS : no HD1:sc= -3.36! K(o=-3.4!,f=-2.8) USER MOD Single : A 19 GLN : amide:sc= -0.0199 X(o=-0.02,f=-0.014) USER MOD Single : A 21 GLN : amide:sc= -3.18 K(o=-3.2,f=-5.3!) USER MOD Single : A 23 MET CE :methyl 133:sc= -0.16 (180deg=-1.38!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-0.46) USER MOD Single : A 34 GLN : amide:sc= -6.37! C(o=-6.4!,f=-10!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 20:sc= 1.27 USER MOD Single : A 46 THR OG1 : rot -98:sc= 0.766 USER MOD Single : A 48 ASN : amide:sc= -4.48! K(o=-4.5!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.759 -1.252 -2.652 1.00 0.00 N ATOM 149 CA ASN A 14 -7.404 -0.809 -3.989 1.00 0.00 C ATOM 150 C ASN A 14 -7.338 0.720 -4.014 1.00 0.00 C ATOM 151 O ASN A 14 -6.347 1.294 -4.463 1.00 0.00 O ATOM 152 CB ASN A 14 -8.451 -1.253 -5.012 1.00 0.00 C ATOM 153 CG ASN A 14 -7.787 -1.868 -6.246 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.146 -1.196 -7.037 1.00 0.00 O ATOM 155 ND2 ASN A 14 -7.975 -3.179 -6.364 1.00 0.00 N ATOM 0 HA ASN A 14 -6.440 -1.248 -4.245 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.124 -1.980 -4.557 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.059 -0.399 -5.310 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.571 -3.683 -7.154 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.523 -3.681 -5.665 1.00 0.00 H new ATOM 162 N ALA A 15 -8.405 1.335 -3.526 1.00 0.00 N ATOM 163 CA ALA A 15 -8.480 2.785 -3.487 1.00 0.00 C ATOM 164 C ALA A 15 -7.295 3.332 -2.688 1.00 0.00 C ATOM 165 O ALA A 15 -6.491 4.102 -3.212 1.00 0.00 O ATOM 166 CB ALA A 15 -9.826 3.211 -2.897 1.00 0.00 C ATOM 0 H ALA A 15 -9.225 0.855 -3.154 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.419 3.199 -4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.882 4.299 -2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.634 2.822 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.922 2.815 -1.886 1.00 0.00 H new ATOM 172 N MET A 16 -7.224 2.911 -1.434 1.00 0.00 N ATOM 173 CA MET A 16 -6.150 3.349 -0.558 1.00 0.00 C ATOM 174 C MET A 16 -4.829 3.457 -1.322 1.00 0.00 C ATOM 175 O MET A 16 -4.116 4.452 -1.197 1.00 0.00 O ATOM 176 CB MET A 16 -5.994 2.354 0.595 1.00 0.00 C ATOM 177 CG MET A 16 -7.061 2.585 1.667 1.00 0.00 C ATOM 178 SD MET A 16 -7.817 1.033 2.120 1.00 0.00 S ATOM 179 CE MET A 16 -6.528 0.349 3.148 1.00 0.00 C ATOM 0 H MET A 16 -7.892 2.272 -1.004 1.00 0.00 H new ATOM 0 HA MET A 16 -6.403 4.335 -0.167 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.071 1.336 0.214 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.002 2.456 1.036 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.612 3.050 2.545 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.820 3.273 1.294 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.298 -0.664 2.818 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.634 0.967 3.070 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.864 0.325 4.185 1.00 0.00 H new ATOM 189 N ALA A 17 -4.543 2.420 -2.095 1.00 0.00 N ATOM 190 CA ALA A 17 -3.320 2.387 -2.879 1.00 0.00 C ATOM 191 C ALA A 17 -3.223 3.660 -3.721 1.00 0.00 C ATOM 192 O ALA A 17 -2.223 4.374 -3.662 1.00 0.00 O ATOM 193 CB ALA A 17 -3.297 1.119 -3.735 1.00 0.00 C ATOM 0 H ALA A 17 -5.137 1.597 -2.195 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.447 2.357 -2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.380 1.094 -4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.337 0.243 -3.088 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.157 1.116 -4.404 1.00 0.00 H new ATOM 199 N HIS A 18 -4.277 3.907 -4.486 1.00 0.00 N ATOM 200 CA HIS A 18 -4.324 5.082 -5.339 1.00 0.00 C ATOM 201 C HIS A 18 -3.985 6.327 -4.516 1.00 0.00 C ATOM 202 O HIS A 18 -2.968 6.977 -4.756 1.00 0.00 O ATOM 203 CB HIS A 18 -5.677 5.188 -6.044 1.00 0.00 C ATOM 204 CG HIS A 18 -6.093 6.604 -6.366 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.375 7.420 -7.223 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.160 7.338 -5.938 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.990 8.591 -7.299 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.096 8.538 -6.502 1.00 0.00 N ATOM 0 H HIS A 18 -5.105 3.313 -4.532 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.576 4.994 -6.127 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.639 4.612 -6.969 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.440 4.730 -5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.927 7.000 -5.256 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.672 9.438 -7.888 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.764 9.296 -6.362 1.00 0.00 H new ATOM 216 N GLN A 19 -4.856 6.623 -3.563 1.00 0.00 N ATOM 217 CA GLN A 19 -4.663 7.778 -2.704 1.00 0.00 C ATOM 218 C GLN A 19 -3.191 7.900 -2.302 1.00 0.00 C ATOM 219 O GLN A 19 -2.634 8.996 -2.297 1.00 0.00 O ATOM 220 CB GLN A 19 -5.563 7.701 -1.470 1.00 0.00 C ATOM 221 CG GLN A 19 -6.950 8.275 -1.766 1.00 0.00 C ATOM 222 CD GLN A 19 -7.922 7.982 -0.621 1.00 0.00 C ATOM 223 OE1 GLN A 19 -8.169 6.843 -0.258 1.00 0.00 O ATOM 224 NE2 GLN A 19 -8.457 9.069 -0.074 1.00 0.00 N ATOM 0 H GLN A 19 -5.698 6.082 -3.367 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.943 8.672 -3.262 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.656 6.664 -1.148 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.106 8.251 -0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.877 9.352 -1.919 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.334 7.847 -2.692 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.207 9.993 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.118 8.979 0.698 1.00 0.00 H new ATOM 233 N ILE A 20 -2.604 6.758 -1.975 1.00 0.00 N ATOM 234 CA ILE A 20 -1.208 6.723 -1.572 1.00 0.00 C ATOM 235 C ILE A 20 -0.329 7.118 -2.761 1.00 0.00 C ATOM 236 O ILE A 20 0.484 8.036 -2.658 1.00 0.00 O ATOM 237 CB ILE A 20 -0.857 5.359 -0.974 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.588 5.138 0.352 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.657 5.198 -0.828 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.368 3.714 0.868 1.00 0.00 C ATOM 0 H ILE A 20 -3.069 5.850 -1.981 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.021 7.449 -0.781 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.198 4.586 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.233 5.856 1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.654 5.320 0.218 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.879 4.220 -0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.128 5.282 -1.807 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.044 5.977 -0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.898 3.583 1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.746 3.000 0.137 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.303 3.544 1.024 1.00 0.00 H new ATOM 252 N GLN A 21 -0.522 6.406 -3.861 1.00 0.00 N ATOM 253 CA GLN A 21 0.243 6.671 -5.068 1.00 0.00 C ATOM 254 C GLN A 21 0.420 8.178 -5.264 1.00 0.00 C ATOM 255 O GLN A 21 1.520 8.644 -5.555 1.00 0.00 O ATOM 256 CB GLN A 21 -0.422 6.033 -6.289 1.00 0.00 C ATOM 257 CG GLN A 21 0.598 5.788 -7.403 1.00 0.00 C ATOM 258 CD GLN A 21 1.520 4.617 -7.056 1.00 0.00 C ATOM 259 OE1 GLN A 21 2.386 4.707 -6.201 1.00 0.00 O ATOM 260 NE2 GLN A 21 1.286 3.516 -7.765 1.00 0.00 N ATOM 0 H GLN A 21 -1.197 5.646 -3.942 1.00 0.00 H new ATOM 0 HA GLN A 21 1.229 6.221 -4.956 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.887 5.090 -6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.217 6.682 -6.655 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.078 5.581 -8.338 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.192 6.688 -7.561 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.545 3.509 -8.466 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.848 2.679 -7.608 1.00 0.00 H new ATOM 269 N GLU A 22 -0.681 8.897 -5.098 1.00 0.00 N ATOM 270 CA GLU A 22 -0.661 10.341 -5.254 1.00 0.00 C ATOM 271 C GLU A 22 0.453 10.952 -4.401 1.00 0.00 C ATOM 272 O GLU A 22 1.326 11.647 -4.920 1.00 0.00 O ATOM 273 CB GLU A 22 -2.019 10.950 -4.898 1.00 0.00 C ATOM 274 CG GLU A 22 -3.036 10.712 -6.016 1.00 0.00 C ATOM 275 CD GLU A 22 -4.468 10.815 -5.485 1.00 0.00 C ATOM 276 OE1 GLU A 22 -4.944 11.964 -5.359 1.00 0.00 O ATOM 277 OE2 GLU A 22 -5.053 9.743 -5.219 1.00 0.00 O ATOM 0 H GLU A 22 -1.592 8.506 -4.857 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.459 10.571 -6.300 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.385 10.513 -3.969 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.907 12.020 -4.725 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.886 11.442 -6.811 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.877 9.727 -6.454 1.00 0.00 H new ATOM 284 N MET A 23 0.388 10.670 -3.108 1.00 0.00 N ATOM 285 CA MET A 23 1.381 11.182 -2.180 1.00 0.00 C ATOM 286 C MET A 23 2.739 10.514 -2.404 1.00 0.00 C ATOM 287 O MET A 23 3.767 11.188 -2.448 1.00 0.00 O ATOM 288 CB MET A 23 0.917 10.927 -0.744 1.00 0.00 C ATOM 289 CG MET A 23 -0.140 11.948 -0.319 1.00 0.00 C ATOM 290 SD MET A 23 0.090 12.387 1.396 1.00 0.00 S ATOM 291 CE MET A 23 -0.478 10.886 2.178 1.00 0.00 C ATOM 0 H MET A 23 -0.337 10.093 -2.681 1.00 0.00 H new ATOM 0 HA MET A 23 1.492 12.253 -2.351 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.508 9.920 -0.664 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.770 10.979 -0.068 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.069 12.839 -0.944 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.137 11.534 -0.466 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.236 10.582 2.944 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.451 11.061 2.637 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.566 10.097 1.431 1.00 0.00 H new ATOM 301 N PHE A 24 2.699 9.197 -2.542 1.00 0.00 N ATOM 302 CA PHE A 24 3.913 8.430 -2.761 1.00 0.00 C ATOM 303 C PHE A 24 3.800 7.573 -4.024 1.00 0.00 C ATOM 304 O PHE A 24 3.563 6.369 -3.942 1.00 0.00 O ATOM 305 CB PHE A 24 4.087 7.512 -1.550 1.00 0.00 C ATOM 306 CG PHE A 24 4.027 8.238 -0.204 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.835 8.687 0.274 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.165 8.436 0.513 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.780 9.361 1.522 1.00 0.00 C ATOM 310 CE2 PHE A 24 5.109 9.110 1.762 1.00 0.00 C ATOM 311 CZ PHE A 24 3.918 9.558 2.240 1.00 0.00 C ATOM 0 H PHE A 24 1.844 8.641 -2.506 1.00 0.00 H new ATOM 0 HA PHE A 24 4.761 9.103 -2.886 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.311 6.746 -1.573 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.045 6.998 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.931 8.531 -0.296 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.111 8.081 0.133 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.834 9.718 1.902 1.00 0.00 H new ATOM 0 HE2 PHE A 24 6.013 9.267 2.332 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.875 10.070 3.190 1.00 0.00 H new ATOM 321 N PRO A 25 3.980 8.245 -5.192 1.00 0.00 N ATOM 322 CA PRO A 25 3.901 7.559 -6.470 1.00 0.00 C ATOM 323 C PRO A 25 5.155 6.719 -6.720 1.00 0.00 C ATOM 324 O PRO A 25 5.083 5.658 -7.339 1.00 0.00 O ATOM 325 CB PRO A 25 3.711 8.662 -7.498 1.00 0.00 C ATOM 326 CG PRO A 25 4.154 9.947 -6.818 1.00 0.00 C ATOM 327 CD PRO A 25 4.263 9.671 -5.327 1.00 0.00 C ATOM 0 HA PRO A 25 3.078 6.846 -6.514 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.304 8.469 -8.392 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.670 8.726 -7.814 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.113 10.279 -7.216 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.437 10.746 -7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.257 9.915 -4.951 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.551 10.271 -4.760 1.00 0.00 H new ATOM 335 N GLN A 26 6.276 7.225 -6.226 1.00 0.00 N ATOM 336 CA GLN A 26 7.544 6.535 -6.388 1.00 0.00 C ATOM 337 C GLN A 26 7.354 5.027 -6.210 1.00 0.00 C ATOM 338 O GLN A 26 7.838 4.237 -7.020 1.00 0.00 O ATOM 339 CB GLN A 26 8.590 7.074 -5.410 1.00 0.00 C ATOM 340 CG GLN A 26 8.121 6.916 -3.963 1.00 0.00 C ATOM 341 CD GLN A 26 8.986 7.748 -3.013 1.00 0.00 C ATOM 342 OE1 GLN A 26 9.943 7.271 -2.425 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.597 9.014 -2.896 1.00 0.00 N ATOM 0 H GLN A 26 6.332 8.105 -5.713 1.00 0.00 H new ATOM 0 HA GLN A 26 7.909 6.719 -7.398 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.532 6.544 -5.551 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.782 8.126 -5.621 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.080 7.226 -3.878 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.165 5.866 -3.675 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.787 9.349 -3.417 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.109 9.651 -2.285 1.00 0.00 H new ATOM 352 N VAL A 27 6.647 4.672 -5.147 1.00 0.00 N ATOM 353 CA VAL A 27 6.387 3.273 -4.853 1.00 0.00 C ATOM 354 C VAL A 27 5.364 2.729 -5.852 1.00 0.00 C ATOM 355 O VAL A 27 4.414 3.421 -6.213 1.00 0.00 O ATOM 356 CB VAL A 27 5.943 3.118 -3.398 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.639 3.876 -3.139 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.803 1.642 -3.021 1.00 0.00 C ATOM 0 H VAL A 27 6.246 5.330 -4.478 1.00 0.00 H new ATOM 0 HA VAL A 27 7.297 2.683 -4.965 1.00 0.00 H new ATOM 0 HB VAL A 27 6.716 3.553 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.345 3.749 -2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.786 4.936 -3.348 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.855 3.484 -3.787 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.486 1.561 -1.981 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.060 1.171 -3.665 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.763 1.141 -3.148 1.00 0.00 H new ATOM 368 N PRO A 28 5.600 1.460 -6.282 1.00 0.00 N ATOM 369 CA PRO A 28 4.710 0.814 -7.232 1.00 0.00 C ATOM 370 C PRO A 28 3.408 0.381 -6.556 1.00 0.00 C ATOM 371 O PRO A 28 3.355 0.239 -5.335 1.00 0.00 O ATOM 372 CB PRO A 28 5.509 -0.353 -7.788 1.00 0.00 C ATOM 373 CG PRO A 28 6.636 -0.597 -6.798 1.00 0.00 C ATOM 374 CD PRO A 28 6.715 0.610 -5.877 1.00 0.00 C ATOM 0 HA PRO A 28 4.394 1.481 -8.034 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.883 -1.239 -7.894 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.902 -0.121 -8.778 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.450 -1.504 -6.223 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.581 -0.740 -7.322 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.629 0.316 -4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.668 1.129 -5.985 1.00 0.00 H new ATOM 382 N TYR A 29 2.389 0.182 -7.379 1.00 0.00 N ATOM 383 CA TYR A 29 1.090 -0.233 -6.876 1.00 0.00 C ATOM 384 C TYR A 29 1.147 -1.658 -6.322 1.00 0.00 C ATOM 385 O TYR A 29 0.754 -1.900 -5.182 1.00 0.00 O ATOM 386 CB TYR A 29 0.144 -0.203 -8.078 1.00 0.00 C ATOM 387 CG TYR A 29 -1.304 0.141 -7.721 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.649 1.442 -7.418 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.264 -0.850 -7.703 1.00 0.00 C ATOM 390 CE1 TYR A 29 -3.011 1.766 -7.082 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.626 -0.526 -7.367 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.933 0.766 -7.073 1.00 0.00 C ATOM 393 OH TYR A 29 -5.220 1.071 -6.756 1.00 0.00 O ATOM 0 H TYR A 29 2.436 0.300 -8.391 1.00 0.00 H new ATOM 0 HA TYR A 29 0.762 0.423 -6.070 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.513 0.526 -8.800 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.165 -1.176 -8.569 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.897 2.217 -7.433 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.994 -1.868 -7.941 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.294 2.780 -6.842 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.387 -1.292 -7.349 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.431 0.716 -5.867 1.00 0.00 H new ATOM 403 N HIS A 30 1.639 -2.563 -7.155 1.00 0.00 N ATOM 404 CA HIS A 30 1.752 -3.958 -6.762 1.00 0.00 C ATOM 405 C HIS A 30 2.225 -4.045 -5.310 1.00 0.00 C ATOM 406 O HIS A 30 1.538 -4.613 -4.462 1.00 0.00 O ATOM 407 CB HIS A 30 2.659 -4.722 -7.728 1.00 0.00 C ATOM 408 CG HIS A 30 2.865 -6.172 -7.360 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.700 -7.206 -8.265 1.00 0.00 N ATOM 410 CD2 HIS A 30 3.224 -6.749 -6.177 1.00 0.00 C ATOM 411 CE1 HIS A 30 2.950 -8.350 -7.644 1.00 0.00 C ATOM 412 NE2 HIS A 30 3.274 -8.064 -6.350 1.00 0.00 N ATOM 0 H HIS A 30 1.964 -2.358 -8.100 1.00 0.00 H new ATOM 0 HA HIS A 30 0.774 -4.436 -6.818 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.232 -4.669 -8.730 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.629 -4.227 -7.768 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.432 -6.225 -5.256 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.905 -9.335 -8.085 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.515 -8.748 -5.633 1.00 0.00 H new ATOM 420 N LEU A 31 3.396 -3.474 -5.067 1.00 0.00 N ATOM 421 CA LEU A 31 3.969 -3.481 -3.732 1.00 0.00 C ATOM 422 C LEU A 31 2.966 -2.875 -2.748 1.00 0.00 C ATOM 423 O LEU A 31 2.544 -3.536 -1.800 1.00 0.00 O ATOM 424 CB LEU A 31 5.331 -2.783 -3.730 1.00 0.00 C ATOM 425 CG LEU A 31 6.539 -3.669 -4.037 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.827 -2.845 -4.081 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.635 -4.829 -3.043 1.00 0.00 C ATOM 0 H LEU A 31 3.963 -3.004 -5.772 1.00 0.00 H new ATOM 0 HA LEU A 31 4.160 -4.503 -3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.304 -1.974 -4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.481 -2.325 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 31 6.401 -4.103 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.670 -3.500 -4.301 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.746 -2.084 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.984 -2.363 -3.116 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.502 -5.444 -3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.739 -4.434 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.732 -5.436 -3.104 1.00 0.00 H new ATOM 439 N VAL A 32 2.613 -1.624 -3.007 1.00 0.00 N ATOM 440 CA VAL A 32 1.668 -0.922 -2.156 1.00 0.00 C ATOM 441 C VAL A 32 0.538 -1.875 -1.762 1.00 0.00 C ATOM 442 O VAL A 32 0.358 -2.176 -0.583 1.00 0.00 O ATOM 443 CB VAL A 32 1.166 0.340 -2.861 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.061 0.914 -2.151 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.278 1.386 -2.968 1.00 0.00 C ATOM 0 H VAL A 32 2.965 -1.079 -3.794 1.00 0.00 H new ATOM 0 HA VAL A 32 2.153 -0.594 -1.237 1.00 0.00 H new ATOM 0 HB VAL A 32 0.868 0.063 -3.872 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.397 1.810 -2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.861 0.173 -2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.199 1.168 -1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.896 2.273 -3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.621 1.656 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.111 0.975 -3.538 1.00 0.00 H new ATOM 455 N LEU A 33 -0.195 -2.324 -2.771 1.00 0.00 N ATOM 456 CA LEU A 33 -1.302 -3.236 -2.544 1.00 0.00 C ATOM 457 C LEU A 33 -0.898 -4.270 -1.490 1.00 0.00 C ATOM 458 O LEU A 33 -1.401 -4.246 -0.368 1.00 0.00 O ATOM 459 CB LEU A 33 -1.767 -3.854 -3.864 1.00 0.00 C ATOM 460 CG LEU A 33 -2.825 -3.065 -4.638 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.195 -3.776 -5.941 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.052 -2.793 -3.766 1.00 0.00 C ATOM 0 H LEU A 33 -0.043 -2.073 -3.748 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.164 -2.697 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.897 -3.985 -4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.163 -4.848 -3.657 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.400 -2.098 -4.908 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.949 -3.194 -6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.307 -3.876 -6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.593 -4.765 -5.715 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.789 -2.231 -4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.487 -3.739 -3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.756 -2.215 -2.891 1.00 0.00 H new ATOM 474 N GLN A 34 0.006 -5.152 -1.889 1.00 0.00 N ATOM 475 CA GLN A 34 0.483 -6.191 -0.993 1.00 0.00 C ATOM 476 C GLN A 34 0.661 -5.634 0.420 1.00 0.00 C ATOM 477 O GLN A 34 -0.050 -6.033 1.342 1.00 0.00 O ATOM 478 CB GLN A 34 1.788 -6.803 -1.509 1.00 0.00 C ATOM 479 CG GLN A 34 1.896 -8.277 -1.112 1.00 0.00 C ATOM 480 CD GLN A 34 3.088 -8.508 -0.181 1.00 0.00 C ATOM 481 OE1 GLN A 34 2.944 -8.729 1.010 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.269 -8.446 -0.789 1.00 0.00 N ATOM 0 H GLN A 34 0.421 -5.169 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.264 -6.984 -0.958 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.833 -6.711 -2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.637 -6.251 -1.106 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.977 -8.592 -0.617 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.004 -8.891 -2.006 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.318 -8.257 -1.790 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.126 -8.588 -0.254 1.00 0.00 H new ATOM 491 N ASP A 35 1.612 -4.720 0.547 1.00 0.00 N ATOM 492 CA ASP A 35 1.891 -4.104 1.833 1.00 0.00 C ATOM 493 C ASP A 35 0.571 -3.754 2.523 1.00 0.00 C ATOM 494 O ASP A 35 0.407 -4.001 3.717 1.00 0.00 O ATOM 495 CB ASP A 35 2.692 -2.812 1.662 1.00 0.00 C ATOM 496 CG ASP A 35 3.546 -2.416 2.868 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.616 -3.041 3.035 1.00 0.00 O ATOM 498 OD2 ASP A 35 3.110 -1.498 3.595 1.00 0.00 O ATOM 0 H ASP A 35 2.199 -4.391 -0.220 1.00 0.00 H new ATOM 0 HA ASP A 35 2.469 -4.811 2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.343 -2.918 0.794 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.999 -1.999 1.444 1.00 0.00 H new ATOM 503 N LEU A 36 -0.336 -3.185 1.743 1.00 0.00 N ATOM 504 CA LEU A 36 -1.636 -2.799 2.264 1.00 0.00 C ATOM 505 C LEU A 36 -2.323 -4.026 2.868 1.00 0.00 C ATOM 506 O LEU A 36 -2.897 -3.948 3.953 1.00 0.00 O ATOM 507 CB LEU A 36 -2.462 -2.103 1.181 1.00 0.00 C ATOM 508 CG LEU A 36 -2.867 -0.657 1.473 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.695 0.299 1.242 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.101 -0.258 0.661 1.00 0.00 C ATOM 0 H LEU A 36 -0.196 -2.982 0.753 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.524 -2.069 3.065 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.893 -2.120 0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.367 -2.686 1.011 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.138 -0.585 2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.010 1.320 1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.869 0.028 1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.369 0.231 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.367 0.774 0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.882 -0.351 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.934 -0.913 0.919 1.00 0.00 H new ATOM 522 N GLN A 37 -2.241 -5.129 2.139 1.00 0.00 N ATOM 523 CA GLN A 37 -2.847 -6.370 2.590 1.00 0.00 C ATOM 524 C GLN A 37 -2.169 -6.858 3.871 1.00 0.00 C ATOM 525 O GLN A 37 -2.663 -7.773 4.530 1.00 0.00 O ATOM 526 CB GLN A 37 -2.787 -7.439 1.496 1.00 0.00 C ATOM 527 CG GLN A 37 -3.967 -7.304 0.532 1.00 0.00 C ATOM 528 CD GLN A 37 -4.484 -8.679 0.104 1.00 0.00 C ATOM 529 OE1 GLN A 37 -3.903 -9.359 -0.725 1.00 0.00 O ATOM 530 NE2 GLN A 37 -5.607 -9.049 0.714 1.00 0.00 N ATOM 0 H GLN A 37 -1.764 -5.189 1.239 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.898 -6.179 2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.851 -7.349 0.945 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.795 -8.430 1.950 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.770 -6.742 1.010 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.660 -6.737 -0.347 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.043 -8.431 1.399 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.032 -9.950 0.497 1.00 0.00 H new ATOM 539 N LEU A 38 -1.048 -6.226 4.187 1.00 0.00 N ATOM 540 CA LEU A 38 -0.297 -6.585 5.378 1.00 0.00 C ATOM 541 C LEU A 38 -0.528 -5.527 6.459 1.00 0.00 C ATOM 542 O LEU A 38 -1.051 -5.833 7.530 1.00 0.00 O ATOM 543 CB LEU A 38 1.178 -6.802 5.036 1.00 0.00 C ATOM 544 CG LEU A 38 1.470 -7.331 3.631 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.894 -7.883 3.537 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.425 -8.365 3.206 1.00 0.00 C ATOM 0 H LEU A 38 -0.642 -5.468 3.639 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.650 -7.535 5.779 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.703 -5.855 5.162 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.600 -7.499 5.760 1.00 0.00 H new ATOM 0 HG LEU A 38 1.401 -6.498 2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.075 -8.253 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.607 -7.091 3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.016 -8.699 4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.656 -8.725 2.203 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.437 -9.202 3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.563 -7.905 3.208 1.00 0.00 H new ATOM 558 N THR A 39 -0.127 -4.305 6.142 1.00 0.00 N ATOM 559 CA THR A 39 -0.285 -3.200 7.072 1.00 0.00 C ATOM 560 C THR A 39 -1.767 -2.879 7.273 1.00 0.00 C ATOM 561 O THR A 39 -2.212 -2.663 8.399 1.00 0.00 O ATOM 562 CB THR A 39 0.528 -2.017 6.543 1.00 0.00 C ATOM 563 OG1 THR A 39 0.110 -1.888 5.187 1.00 0.00 O ATOM 564 CG2 THR A 39 2.022 -2.329 6.445 1.00 0.00 C ATOM 0 H THR A 39 0.307 -4.056 5.253 1.00 0.00 H new ATOM 0 HA THR A 39 0.095 -3.458 8.061 1.00 0.00 H new ATOM 0 HB THR A 39 0.380 -1.155 7.194 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.033 -0.938 4.957 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.552 -1.456 6.064 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.406 -2.584 7.433 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.175 -3.170 5.768 1.00 0.00 H new ATOM 572 N ARG A 40 -2.490 -2.857 6.164 1.00 0.00 N ATOM 573 CA ARG A 40 -3.913 -2.566 6.204 1.00 0.00 C ATOM 574 C ARG A 40 -4.150 -1.146 6.723 1.00 0.00 C ATOM 575 O ARG A 40 -5.096 -0.905 7.472 1.00 0.00 O ATOM 576 CB ARG A 40 -4.654 -3.560 7.100 1.00 0.00 C ATOM 577 CG ARG A 40 -5.067 -4.805 6.313 1.00 0.00 C ATOM 578 CD ARG A 40 -6.497 -4.672 5.786 1.00 0.00 C ATOM 579 NE ARG A 40 -7.464 -4.867 6.889 1.00 0.00 N ATOM 580 CZ ARG A 40 -7.694 -6.043 7.487 1.00 0.00 C ATOM 581 NH1 ARG A 40 -7.028 -7.137 7.092 1.00 0.00 N ATOM 582 NH2 ARG A 40 -8.589 -6.126 8.481 1.00 0.00 N ATOM 0 H ARG A 40 -2.117 -3.036 5.232 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.298 -2.654 5.188 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.015 -3.848 7.935 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.538 -3.084 7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.381 -4.957 5.479 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.992 -5.685 6.952 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.638 -3.689 5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.674 -5.408 5.002 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.988 -4.055 7.214 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.346 -7.074 6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.203 -8.033 7.547 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.095 -5.293 8.782 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.764 -7.022 8.936 1.00 0.00 H new ATOM 596 N SER A 41 -3.274 -0.244 6.306 1.00 0.00 N ATOM 597 CA SER A 41 -3.376 1.145 6.720 1.00 0.00 C ATOM 598 C SER A 41 -2.371 1.998 5.943 1.00 0.00 C ATOM 599 O SER A 41 -1.174 1.965 6.227 1.00 0.00 O ATOM 600 CB SER A 41 -3.144 1.290 8.225 1.00 0.00 C ATOM 601 OG SER A 41 -4.328 1.035 8.975 1.00 0.00 O ATOM 0 H SER A 41 -2.490 -0.448 5.686 1.00 0.00 H new ATOM 0 HA SER A 41 -4.385 1.494 6.500 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.360 0.600 8.539 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.788 2.297 8.441 1.00 0.00 H new ATOM 0 HG SER A 41 -4.959 0.523 8.427 1.00 0.00 H new ATOM 607 N VAL A 42 -2.894 2.741 4.979 1.00 0.00 N ATOM 608 CA VAL A 42 -2.057 3.601 4.159 1.00 0.00 C ATOM 609 C VAL A 42 -0.997 4.264 5.041 1.00 0.00 C ATOM 610 O VAL A 42 0.103 4.562 4.578 1.00 0.00 O ATOM 611 CB VAL A 42 -2.924 4.611 3.405 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.112 3.919 2.733 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.395 5.730 4.335 1.00 0.00 C ATOM 0 H VAL A 42 -3.887 2.765 4.747 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.532 3.016 3.404 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.312 5.061 2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.712 4.659 2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.747 3.175 2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.724 3.430 3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.009 6.435 3.774 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.982 5.304 5.149 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.530 6.250 4.746 1.00 0.00 H new ATOM 623 N GLU A 43 -1.365 4.475 6.296 1.00 0.00 N ATOM 624 CA GLU A 43 -0.459 5.097 7.247 1.00 0.00 C ATOM 625 C GLU A 43 0.760 4.203 7.483 1.00 0.00 C ATOM 626 O GLU A 43 1.878 4.564 7.119 1.00 0.00 O ATOM 627 CB GLU A 43 -1.174 5.407 8.563 1.00 0.00 C ATOM 628 CG GLU A 43 -0.682 6.729 9.157 1.00 0.00 C ATOM 629 CD GLU A 43 -1.541 7.146 10.353 1.00 0.00 C ATOM 630 OE1 GLU A 43 -1.437 6.460 11.392 1.00 0.00 O ATOM 631 OE2 GLU A 43 -2.281 8.142 10.200 1.00 0.00 O ATOM 0 H GLU A 43 -2.278 4.226 6.677 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.116 6.042 6.826 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.249 5.459 8.393 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.002 4.599 9.274 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.357 6.627 9.469 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.711 7.508 8.395 1.00 0.00 H new ATOM 638 N ILE A 44 0.502 3.054 8.089 1.00 0.00 N ATOM 639 CA ILE A 44 1.564 2.105 8.378 1.00 0.00 C ATOM 640 C ILE A 44 2.229 1.677 7.068 1.00 0.00 C ATOM 641 O ILE A 44 3.362 1.198 7.070 1.00 0.00 O ATOM 642 CB ILE A 44 1.028 0.936 9.206 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.617 1.398 10.605 1.00 0.00 C ATOM 644 CG2 ILE A 44 2.039 -0.211 9.254 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.758 0.846 10.984 1.00 0.00 C ATOM 0 H ILE A 44 -0.427 2.758 8.388 1.00 0.00 H new ATOM 0 HA ILE A 44 2.335 2.571 8.991 1.00 0.00 H new ATOM 0 HB ILE A 44 0.132 0.554 8.718 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.358 1.068 11.333 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.598 2.487 10.641 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.633 -1.029 9.849 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.239 -0.563 8.242 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.967 0.140 9.706 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.025 1.190 11.983 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.501 1.198 10.268 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.729 -0.244 10.971 1.00 0.00 H new ATOM 657 N THR A 45 1.497 1.865 5.980 1.00 0.00 N ATOM 658 CA THR A 45 2.001 1.504 4.666 1.00 0.00 C ATOM 659 C THR A 45 3.106 2.471 4.236 1.00 0.00 C ATOM 660 O THR A 45 4.166 2.044 3.780 1.00 0.00 O ATOM 661 CB THR A 45 0.817 1.466 3.699 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.190 0.751 4.411 1.00 0.00 O ATOM 663 CG2 THR A 45 1.092 0.596 2.470 1.00 0.00 C ATOM 0 H THR A 45 0.558 2.263 5.982 1.00 0.00 H new ATOM 0 HA THR A 45 2.462 0.516 4.676 1.00 0.00 H new ATOM 0 HB THR A 45 0.577 2.480 3.380 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.246 1.091 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.220 0.603 1.816 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.953 0.990 1.930 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.299 -0.426 2.787 1.00 0.00 H new ATOM 671 N THR A 46 2.821 3.755 4.396 1.00 0.00 N ATOM 672 CA THR A 46 3.777 4.785 4.029 1.00 0.00 C ATOM 673 C THR A 46 4.944 4.806 5.018 1.00 0.00 C ATOM 674 O THR A 46 6.055 5.196 4.664 1.00 0.00 O ATOM 675 CB THR A 46 3.028 6.117 3.944 1.00 0.00 C ATOM 676 OG1 THR A 46 2.087 6.054 5.012 1.00 0.00 O ATOM 677 CG2 THR A 46 2.160 6.222 2.689 1.00 0.00 C ATOM 0 H THR A 46 1.941 4.105 4.775 1.00 0.00 H new ATOM 0 HA THR A 46 4.221 4.583 3.054 1.00 0.00 H new ATOM 0 HB THR A 46 3.745 6.938 3.959 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.213 5.783 4.662 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.651 7.186 2.678 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.789 6.134 1.803 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.421 5.421 2.690 1.00 0.00 H new ATOM 685 N ASP A 47 4.651 4.382 6.239 1.00 0.00 N ATOM 686 CA ASP A 47 5.661 4.348 7.282 1.00 0.00 C ATOM 687 C ASP A 47 6.875 3.561 6.784 1.00 0.00 C ATOM 688 O ASP A 47 7.993 3.774 7.251 1.00 0.00 O ATOM 689 CB ASP A 47 5.132 3.655 8.539 1.00 0.00 C ATOM 690 CG ASP A 47 5.506 4.334 9.858 1.00 0.00 C ATOM 691 OD1 ASP A 47 5.312 5.566 9.937 1.00 0.00 O ATOM 692 OD2 ASP A 47 5.978 3.605 10.758 1.00 0.00 O ATOM 0 H ASP A 47 3.728 4.059 6.529 1.00 0.00 H new ATOM 0 HA ASP A 47 5.931 5.376 7.524 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.046 3.596 8.473 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.506 2.631 8.556 1.00 0.00 H new ATOM 697 N ASN A 48 6.615 2.666 5.841 1.00 0.00 N ATOM 698 CA ASN A 48 7.672 1.847 5.275 1.00 0.00 C ATOM 699 C ASN A 48 8.414 2.648 4.203 1.00 0.00 C ATOM 700 O ASN A 48 9.573 2.365 3.903 1.00 0.00 O ATOM 701 CB ASN A 48 7.101 0.590 4.615 1.00 0.00 C ATOM 702 CG ASN A 48 5.971 -0.006 5.457 1.00 0.00 C ATOM 703 OD1 ASN A 48 6.134 -0.329 6.622 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.820 -0.135 4.804 1.00 0.00 N ATOM 0 H ASN A 48 5.687 2.491 5.455 1.00 0.00 H new ATOM 0 HA ASN A 48 8.343 1.557 6.083 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.728 0.835 3.620 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.892 -0.149 4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.005 -0.524 5.278 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.752 0.155 3.829 1.00 0.00 H new ATOM 711 N ILE A 49 7.715 3.631 3.655 1.00 0.00 N ATOM 712 CA ILE A 49 8.293 4.475 2.623 1.00 0.00 C ATOM 713 C ILE A 49 8.919 5.711 3.272 1.00 0.00 C ATOM 714 O ILE A 49 9.903 6.251 2.769 1.00 0.00 O ATOM 715 CB ILE A 49 7.250 4.804 1.553 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.608 3.529 1.003 1.00 0.00 C ATOM 717 CG2 ILE A 49 7.855 5.665 0.443 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.081 3.635 1.012 1.00 0.00 C ATOM 0 H ILE A 49 6.754 3.862 3.906 1.00 0.00 H new ATOM 0 HA ILE A 49 9.093 3.947 2.104 1.00 0.00 H new ATOM 0 HB ILE A 49 6.457 5.390 2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.958 3.351 -0.014 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.920 2.673 1.602 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.092 5.884 -0.304 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.226 6.598 0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.679 5.127 -0.026 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.650 2.715 0.616 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.733 3.788 2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.771 4.477 0.393 1.00 0.00 H new ATOM 730 N LEU A 50 8.322 6.124 4.381 1.00 0.00 N ATOM 731 CA LEU A 50 8.808 7.286 5.104 1.00 0.00 C ATOM 732 C LEU A 50 9.990 6.876 5.986 1.00 0.00 C ATOM 733 O LEU A 50 10.698 7.729 6.517 1.00 0.00 O ATOM 734 CB LEU A 50 7.668 7.953 5.876 1.00 0.00 C ATOM 735 CG LEU A 50 6.776 8.899 5.070 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.309 8.473 5.152 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.976 10.351 5.511 1.00 0.00 C ATOM 0 H LEU A 50 7.506 5.674 4.796 1.00 0.00 H new ATOM 0 HA LEU A 50 9.175 8.040 4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.041 7.172 6.306 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.097 8.511 6.708 1.00 0.00 H new ATOM 0 HG LEU A 50 7.072 8.837 4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.697 9.162 4.570 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.200 7.465 4.752 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.983 8.488 6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.330 11.002 4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.724 10.449 6.567 1.00 0.00 H new ATOM 0 HD23 LEU A 50 8.017 10.638 5.358 1.00 0.00 H new ATOM 749 N GLU A 51 10.165 5.569 6.113 1.00 0.00 N ATOM 750 CA GLU A 51 11.249 5.035 6.921 1.00 0.00 C ATOM 751 C GLU A 51 12.191 4.194 6.056 1.00 0.00 C ATOM 752 O GLU A 51 13.011 3.441 6.578 1.00 0.00 O ATOM 753 CB GLU A 51 10.706 4.217 8.095 1.00 0.00 C ATOM 754 CG GLU A 51 9.858 5.088 9.024 1.00 0.00 C ATOM 755 CD GLU A 51 9.518 4.342 10.316 1.00 0.00 C ATOM 756 OE1 GLU A 51 10.478 3.974 11.027 1.00 0.00 O ATOM 757 OE2 GLU A 51 8.307 4.157 10.562 1.00 0.00 O ATOM 0 H GLU A 51 9.575 4.864 5.671 1.00 0.00 H new ATOM 0 HA GLU A 51 11.815 5.870 7.334 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.106 3.389 7.719 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.535 3.782 8.654 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.397 6.005 9.261 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.939 5.380 8.516 1.00 0.00 H new ATOM 764 N GLY A 52 12.041 4.352 4.749 1.00 0.00 N ATOM 765 CA GLY A 52 12.869 3.617 3.808 1.00 0.00 C ATOM 766 C GLY A 52 12.938 2.134 4.180 1.00 0.00 C ATOM 767 O GLY A 52 13.923 1.683 4.764 1.00 0.00 O ATOM 0 H GLY A 52 11.359 4.978 4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.465 3.725 2.801 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.874 4.039 3.795 1.00 0.00 H new ATOM 771 N ARG A 53 11.881 1.418 3.827 1.00 0.00 N ATOM 772 CA ARG A 53 11.810 -0.004 4.117 1.00 0.00 C ATOM 773 C ARG A 53 11.615 -0.800 2.825 1.00 0.00 C ATOM 774 O ARG A 53 12.455 -1.623 2.466 1.00 0.00 O ATOM 775 CB ARG A 53 10.660 -0.314 5.077 1.00 0.00 C ATOM 776 CG ARG A 53 11.116 -0.198 6.534 1.00 0.00 C ATOM 777 CD ARG A 53 10.648 -1.403 7.352 1.00 0.00 C ATOM 778 NE ARG A 53 11.566 -1.630 8.489 1.00 0.00 N ATOM 779 CZ ARG A 53 11.601 -0.867 9.591 1.00 0.00 C ATOM 780 NH1 ARG A 53 10.769 0.176 9.709 1.00 0.00 N ATOM 781 NH2 ARG A 53 12.468 -1.148 10.573 1.00 0.00 N ATOM 0 H ARG A 53 11.067 1.796 3.343 1.00 0.00 H new ATOM 0 HA ARG A 53 12.749 -0.293 4.588 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.834 0.373 4.895 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.285 -1.320 4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.203 -0.127 6.574 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.720 0.719 6.971 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.636 -1.233 7.719 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.612 -2.290 6.720 1.00 0.00 H new ATOM 0 HE ARG A 53 12.213 -2.416 8.431 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.109 0.389 8.961 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.795 0.757 10.547 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.101 -1.942 10.482 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.495 -0.568 11.411 1.00 0.00 H new ATOM 795 N ILE A 54 10.501 -0.526 2.162 1.00 0.00 N ATOM 796 CA ILE A 54 10.185 -1.207 0.917 1.00 0.00 C ATOM 797 C ILE A 54 10.995 -0.582 -0.221 1.00 0.00 C ATOM 798 O ILE A 54 10.577 0.414 -0.810 1.00 0.00 O ATOM 799 CB ILE A 54 8.675 -1.201 0.672 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.936 -1.948 1.784 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.342 -1.759 -0.713 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.617 -1.255 2.129 1.00 0.00 C ATOM 0 H ILE A 54 9.806 0.158 2.463 1.00 0.00 H new ATOM 0 HA ILE A 54 10.472 -2.257 0.974 1.00 0.00 H new ATOM 0 HB ILE A 54 8.330 -0.167 0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.741 -2.973 1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.566 -2.001 2.672 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.262 -1.744 -0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.822 -1.147 -1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.704 -2.784 -0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.113 -1.807 2.922 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.818 -0.238 2.466 1.00 0.00 H new ATOM 0 HD13 ILE A 54 5.979 -1.226 1.245 1.00 0.00 H new