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 163:sc= 0.968 USER MOD Set 1.2: A 45 THR OG1 : rot 60:sc= 1.79 USER MOD Single : A 14 ASN : amide:sc= -0.256 K(o=-0.26,f=-2.7!) USER MOD Single : A 16 MET CE :methyl -117:sc= -0.0223 (180deg=-4.13!) USER MOD Single : A 18 HIS : no HD1:sc= -0.871 K(o=-0.87,f=-1.6!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 21 GLN : amide:sc= -0.157 K(o=-0.16,f=-2.6!) USER MOD Single : A 23 MET CE :methyl -109:sc= -0.535 (180deg=-2.33!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.012 USER MOD Single : A 30 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.0017) USER MOD Single : A 34 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.8!) USER MOD Single : A 37 GLN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 41 SER OG : rot 54:sc= 1.24 USER MOD Single : A 46 THR OG1 : rot -104:sc= 0.499 USER MOD Single : A 48 ASN : amide:sc= -4.43! K(o=-4.4!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.615 -1.254 -2.471 1.00 0.00 N ATOM 149 CA ASN A 14 -7.376 -0.766 -3.819 1.00 0.00 C ATOM 150 C ASN A 14 -7.387 0.764 -3.812 1.00 0.00 C ATOM 151 O ASN A 14 -6.379 1.397 -4.124 1.00 0.00 O ATOM 152 CB ASN A 14 -8.468 -1.242 -4.779 1.00 0.00 C ATOM 153 CG ASN A 14 -7.872 -1.662 -6.123 1.00 0.00 C ATOM 154 OD1 ASN A 14 -6.738 -2.103 -6.218 1.00 0.00 O ATOM 155 ND2 ASN A 14 -8.696 -1.503 -7.155 1.00 0.00 N ATOM 0 HA ASN A 14 -6.412 -1.151 -4.151 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.005 -2.081 -4.337 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.195 -0.444 -4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.391 -1.756 -8.095 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.633 -1.128 -7.006 1.00 0.00 H new ATOM 162 N ALA A 15 -8.538 1.314 -3.453 1.00 0.00 N ATOM 163 CA ALA A 15 -8.693 2.758 -3.402 1.00 0.00 C ATOM 164 C ALA A 15 -7.517 3.366 -2.635 1.00 0.00 C ATOM 165 O ALA A 15 -6.802 4.218 -3.161 1.00 0.00 O ATOM 166 CB ALA A 15 -10.042 3.104 -2.769 1.00 0.00 C ATOM 0 H ALA A 15 -9.372 0.786 -3.195 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.686 3.181 -4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.159 4.187 -2.730 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.845 2.673 -3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.084 2.698 -1.758 1.00 0.00 H new ATOM 172 N MET A 16 -7.352 2.904 -1.404 1.00 0.00 N ATOM 173 CA MET A 16 -6.275 3.392 -0.560 1.00 0.00 C ATOM 174 C MET A 16 -4.988 3.580 -1.366 1.00 0.00 C ATOM 175 O MET A 16 -4.384 4.651 -1.337 1.00 0.00 O ATOM 176 CB MET A 16 -6.025 2.397 0.576 1.00 0.00 C ATOM 177 CG MET A 16 -7.146 2.460 1.616 1.00 0.00 C ATOM 178 SD MET A 16 -6.511 2.022 3.225 1.00 0.00 S ATOM 179 CE MET A 16 -6.433 0.247 3.054 1.00 0.00 C ATOM 0 H MET A 16 -7.946 2.197 -0.971 1.00 0.00 H new ATOM 0 HA MET A 16 -6.570 4.358 -0.151 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.956 1.387 0.171 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.069 2.616 1.052 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.571 3.463 1.644 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.951 1.781 1.336 1.00 0.00 H new ATOM 0 HE1 MET A 16 -7.108 -0.218 3.773 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.730 -0.035 2.044 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.414 -0.092 3.241 1.00 0.00 H new ATOM 189 N ALA A 17 -4.607 2.522 -2.067 1.00 0.00 N ATOM 190 CA ALA A 17 -3.403 2.556 -2.880 1.00 0.00 C ATOM 191 C ALA A 17 -3.343 3.884 -3.638 1.00 0.00 C ATOM 192 O ALA A 17 -2.406 4.662 -3.461 1.00 0.00 O ATOM 193 CB ALA A 17 -3.386 1.348 -3.818 1.00 0.00 C ATOM 0 H ALA A 17 -5.111 1.636 -2.089 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.514 2.494 -2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.483 1.374 -4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.401 0.430 -3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.262 1.378 -4.466 1.00 0.00 H new ATOM 199 N HIS A 18 -4.354 4.102 -4.466 1.00 0.00 N ATOM 200 CA HIS A 18 -4.428 5.322 -5.251 1.00 0.00 C ATOM 201 C HIS A 18 -4.047 6.519 -4.377 1.00 0.00 C ATOM 202 O HIS A 18 -3.119 7.259 -4.702 1.00 0.00 O ATOM 203 CB HIS A 18 -5.808 5.473 -5.893 1.00 0.00 C ATOM 204 CG HIS A 18 -6.261 6.905 -6.048 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.431 7.907 -6.519 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.465 7.492 -5.791 1.00 0.00 C ATOM 207 CE1 HIS A 18 -6.114 9.042 -6.539 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.375 8.782 -6.087 1.00 0.00 N ATOM 0 H HIS A 18 -5.129 3.454 -4.610 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.713 5.273 -6.072 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.794 4.999 -6.874 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.539 4.935 -5.289 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.343 6.991 -5.411 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.739 10.004 -6.857 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -8.125 9.467 -5.992 1.00 0.00 H new ATOM 216 N GLN A 19 -4.782 6.672 -3.286 1.00 0.00 N ATOM 217 CA GLN A 19 -4.533 7.766 -2.363 1.00 0.00 C ATOM 218 C GLN A 19 -3.035 7.892 -2.081 1.00 0.00 C ATOM 219 O GLN A 19 -2.493 8.997 -2.067 1.00 0.00 O ATOM 220 CB GLN A 19 -5.321 7.579 -1.065 1.00 0.00 C ATOM 221 CG GLN A 19 -6.666 8.307 -1.130 1.00 0.00 C ATOM 222 CD GLN A 19 -7.516 7.999 0.104 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.019 7.641 1.159 1.00 0.00 O ATOM 224 NE2 GLN A 19 -8.823 8.157 -0.086 1.00 0.00 N ATOM 0 H GLN A 19 -5.551 6.056 -3.020 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.875 8.691 -2.827 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.487 6.517 -0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.739 7.957 -0.224 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.499 9.382 -1.202 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.203 8.007 -2.030 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.173 8.459 -0.995 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.475 7.976 0.677 1.00 0.00 H new ATOM 233 N ILE A 20 -2.408 6.746 -1.863 1.00 0.00 N ATOM 234 CA ILE A 20 -0.982 6.714 -1.583 1.00 0.00 C ATOM 235 C ILE A 20 -0.209 7.075 -2.852 1.00 0.00 C ATOM 236 O ILE A 20 0.583 8.016 -2.855 1.00 0.00 O ATOM 237 CB ILE A 20 -0.584 5.364 -0.983 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.326 5.108 0.331 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.933 5.266 -0.812 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.123 3.666 0.802 1.00 0.00 C ATOM 0 H ILE A 20 -2.861 5.832 -1.874 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.725 7.459 -0.830 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.881 4.580 -1.679 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.968 5.798 1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.390 5.304 0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.189 4.297 -0.384 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.416 5.373 -1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.276 6.059 -0.147 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.660 3.510 1.737 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.504 2.979 0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.060 3.481 0.959 1.00 0.00 H new ATOM 252 N GLN A 21 -0.465 6.308 -3.901 1.00 0.00 N ATOM 253 CA GLN A 21 0.197 6.535 -5.175 1.00 0.00 C ATOM 254 C GLN A 21 0.343 8.035 -5.437 1.00 0.00 C ATOM 255 O GLN A 21 1.341 8.475 -6.005 1.00 0.00 O ATOM 256 CB GLN A 21 -0.558 5.849 -6.315 1.00 0.00 C ATOM 257 CG GLN A 21 0.382 5.528 -7.479 1.00 0.00 C ATOM 258 CD GLN A 21 0.253 6.570 -8.592 1.00 0.00 C ATOM 259 OE1 GLN A 21 -0.369 7.608 -8.437 1.00 0.00 O ATOM 260 NE2 GLN A 21 0.873 6.236 -9.720 1.00 0.00 N ATOM 0 H GLN A 21 -1.122 5.528 -3.895 1.00 0.00 H new ATOM 0 HA GLN A 21 1.194 6.096 -5.128 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.018 4.931 -5.951 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.365 6.494 -6.662 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.411 5.498 -7.122 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.152 4.538 -7.874 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.376 5.351 -9.783 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.845 6.865 -10.523 1.00 0.00 H new ATOM 269 N GLU A 22 -0.668 8.778 -5.011 1.00 0.00 N ATOM 270 CA GLU A 22 -0.665 10.220 -5.193 1.00 0.00 C ATOM 271 C GLU A 22 0.494 10.850 -4.418 1.00 0.00 C ATOM 272 O GLU A 22 1.329 11.543 -4.998 1.00 0.00 O ATOM 273 CB GLU A 22 -2.003 10.829 -4.770 1.00 0.00 C ATOM 274 CG GLU A 22 -3.084 10.558 -5.817 1.00 0.00 C ATOM 275 CD GLU A 22 -3.251 11.755 -6.755 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.557 12.848 -6.232 1.00 0.00 O ATOM 277 OE2 GLU A 22 -3.069 11.550 -7.975 1.00 0.00 O ATOM 0 H GLU A 22 -1.494 8.409 -4.541 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.526 10.433 -6.253 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.309 10.413 -3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.889 11.904 -4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.821 9.672 -6.395 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.031 10.345 -5.321 1.00 0.00 H new ATOM 284 N MET A 23 0.508 10.588 -3.120 1.00 0.00 N ATOM 285 CA MET A 23 1.551 11.120 -2.260 1.00 0.00 C ATOM 286 C MET A 23 2.889 10.426 -2.525 1.00 0.00 C ATOM 287 O MET A 23 3.930 11.078 -2.581 1.00 0.00 O ATOM 288 CB MET A 23 1.155 10.924 -0.795 1.00 0.00 C ATOM 289 CG MET A 23 0.177 12.009 -0.341 1.00 0.00 C ATOM 290 SD MET A 23 0.292 12.235 1.426 1.00 0.00 S ATOM 291 CE MET A 23 -0.465 10.717 1.982 1.00 0.00 C ATOM 0 H MET A 23 -0.187 10.014 -2.642 1.00 0.00 H new ATOM 0 HA MET A 23 1.666 12.182 -2.475 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.700 9.942 -0.666 1.00 0.00 H new ATOM 0 HB3 MET A 23 2.046 10.947 -0.168 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.399 12.946 -0.851 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.841 11.730 -0.615 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.442 10.935 2.414 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.585 10.039 1.137 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.169 10.249 2.735 1.00 0.00 H new ATOM 301 N PHE A 24 2.816 9.113 -2.681 1.00 0.00 N ATOM 302 CA PHE A 24 4.009 8.323 -2.939 1.00 0.00 C ATOM 303 C PHE A 24 3.852 7.495 -4.216 1.00 0.00 C ATOM 304 O PHE A 24 3.587 6.295 -4.154 1.00 0.00 O ATOM 305 CB PHE A 24 4.184 7.377 -1.750 1.00 0.00 C ATOM 306 CG PHE A 24 3.995 8.047 -0.388 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.752 8.415 0.022 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.070 8.275 0.413 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.576 9.037 1.286 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.895 8.898 1.677 1.00 0.00 C ATOM 311 CZ PHE A 24 3.651 9.265 2.087 1.00 0.00 C ATOM 0 H PHE A 24 1.950 8.576 -2.634 1.00 0.00 H new ATOM 0 HA PHE A 24 4.870 8.979 -3.067 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.471 6.558 -1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.181 6.938 -1.792 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.898 8.234 -0.614 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.057 7.982 0.088 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.588 9.329 1.611 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.749 9.080 2.312 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.517 9.738 3.049 1.00 0.00 H new ATOM 321 N PRO A 25 4.027 8.186 -5.375 1.00 0.00 N ATOM 322 CA PRO A 25 3.908 7.527 -6.664 1.00 0.00 C ATOM 323 C PRO A 25 5.136 6.663 -6.954 1.00 0.00 C ATOM 324 O PRO A 25 5.025 5.607 -7.575 1.00 0.00 O ATOM 325 CB PRO A 25 3.725 8.655 -7.667 1.00 0.00 C ATOM 326 CG PRO A 25 4.212 9.915 -6.970 1.00 0.00 C ATOM 327 CD PRO A 25 4.341 9.607 -5.487 1.00 0.00 C ATOM 0 HA PRO A 25 3.068 6.834 -6.706 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.296 8.466 -8.576 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.680 8.750 -7.961 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.172 10.231 -7.379 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.512 10.735 -7.130 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.347 9.820 -5.124 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.654 10.212 -4.896 1.00 0.00 H new ATOM 335 N GLN A 26 6.281 7.143 -6.490 1.00 0.00 N ATOM 336 CA GLN A 26 7.529 6.428 -6.692 1.00 0.00 C ATOM 337 C GLN A 26 7.317 4.925 -6.497 1.00 0.00 C ATOM 338 O GLN A 26 7.655 4.128 -7.371 1.00 0.00 O ATOM 339 CB GLN A 26 8.620 6.953 -5.756 1.00 0.00 C ATOM 340 CG GLN A 26 8.204 6.804 -4.291 1.00 0.00 C ATOM 341 CD GLN A 26 9.098 7.648 -3.380 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.281 7.824 -3.617 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.466 8.160 -2.327 1.00 0.00 N ATOM 0 H GLN A 26 6.370 8.019 -5.975 1.00 0.00 H new ATOM 0 HA GLN A 26 7.861 6.599 -7.716 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.548 6.408 -5.932 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.819 8.002 -5.976 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.165 7.110 -4.171 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.264 5.756 -3.997 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.473 7.973 -2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.975 8.739 -1.659 1.00 0.00 H new ATOM 352 N VAL A 27 6.759 4.583 -5.344 1.00 0.00 N ATOM 353 CA VAL A 27 6.498 3.190 -5.024 1.00 0.00 C ATOM 354 C VAL A 27 5.473 2.627 -6.010 1.00 0.00 C ATOM 355 O VAL A 27 4.533 3.320 -6.397 1.00 0.00 O ATOM 356 CB VAL A 27 6.056 3.063 -3.564 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.868 3.982 -3.270 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.725 1.611 -3.216 1.00 0.00 C ATOM 0 H VAL A 27 6.481 5.246 -4.621 1.00 0.00 H new ATOM 0 HA VAL A 27 7.407 2.598 -5.128 1.00 0.00 H new ATOM 0 HB VAL A 27 6.887 3.377 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.573 3.873 -2.226 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.153 5.017 -3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.031 3.712 -3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.414 1.549 -2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.917 1.258 -3.857 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.608 0.990 -3.369 1.00 0.00 H new ATOM 368 N PRO A 28 5.695 1.343 -6.399 1.00 0.00 N ATOM 369 CA PRO A 28 4.801 0.679 -7.333 1.00 0.00 C ATOM 370 C PRO A 28 3.490 0.283 -6.651 1.00 0.00 C ATOM 371 O PRO A 28 3.474 -0.021 -5.459 1.00 0.00 O ATOM 372 CB PRO A 28 5.588 -0.516 -7.848 1.00 0.00 C ATOM 373 CG PRO A 28 6.707 -0.742 -6.844 1.00 0.00 C ATOM 374 CD PRO A 28 6.797 0.492 -5.961 1.00 0.00 C ATOM 0 HA PRO A 28 4.498 1.325 -8.157 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.952 -1.397 -7.929 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.989 -0.320 -8.842 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.507 -1.628 -6.242 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.653 -0.913 -7.358 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.702 0.232 -4.907 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.757 0.995 -6.080 1.00 0.00 H new ATOM 382 N TYR A 29 2.423 0.300 -7.436 1.00 0.00 N ATOM 383 CA TYR A 29 1.111 -0.054 -6.922 1.00 0.00 C ATOM 384 C TYR A 29 1.116 -1.464 -6.330 1.00 0.00 C ATOM 385 O TYR A 29 0.778 -1.652 -5.162 1.00 0.00 O ATOM 386 CB TYR A 29 0.165 -0.022 -8.124 1.00 0.00 C ATOM 387 CG TYR A 29 -1.271 0.374 -7.776 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.565 1.680 -7.440 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.273 -0.574 -7.797 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.916 2.053 -7.112 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.625 -0.202 -7.469 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.880 1.094 -7.143 1.00 0.00 C ATOM 393 OH TYR A 29 -5.156 1.446 -6.833 1.00 0.00 O ATOM 0 H TYR A 29 2.440 0.553 -8.424 1.00 0.00 H new ATOM 0 HA TYR A 29 0.809 0.635 -6.133 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.555 0.679 -8.862 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.156 -1.006 -8.593 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.781 2.423 -7.423 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.043 -1.596 -8.060 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.159 3.072 -6.847 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.418 -0.935 -7.482 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.737 0.660 -6.898 1.00 0.00 H new ATOM 403 N HIS A 30 1.502 -2.420 -7.162 1.00 0.00 N ATOM 404 CA HIS A 30 1.556 -3.808 -6.735 1.00 0.00 C ATOM 405 C HIS A 30 2.115 -3.886 -5.313 1.00 0.00 C ATOM 406 O HIS A 30 1.438 -4.358 -4.401 1.00 0.00 O ATOM 407 CB HIS A 30 2.351 -4.653 -7.733 1.00 0.00 C ATOM 408 CG HIS A 30 2.606 -6.068 -7.272 1.00 0.00 C ATOM 409 ND1 HIS A 30 1.857 -7.146 -7.712 1.00 0.00 N ATOM 410 CD2 HIS A 30 3.534 -6.570 -6.408 1.00 0.00 C ATOM 411 CE1 HIS A 30 2.322 -8.243 -7.131 1.00 0.00 C ATOM 412 NE2 HIS A 30 3.361 -7.884 -6.323 1.00 0.00 N ATOM 0 H HIS A 30 1.781 -2.261 -8.130 1.00 0.00 H new ATOM 0 HA HIS A 30 0.549 -4.226 -6.715 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.812 -4.682 -8.680 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.307 -4.166 -7.925 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.283 -5.996 -5.882 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.945 -9.245 -7.272 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.914 -8.520 -5.748 1.00 0.00 H new ATOM 420 N LEU A 31 3.345 -3.417 -5.169 1.00 0.00 N ATOM 421 CA LEU A 31 4.003 -3.428 -3.874 1.00 0.00 C ATOM 422 C LEU A 31 3.070 -2.815 -2.827 1.00 0.00 C ATOM 423 O LEU A 31 2.715 -3.470 -1.848 1.00 0.00 O ATOM 424 CB LEU A 31 5.367 -2.739 -3.960 1.00 0.00 C ATOM 425 CG LEU A 31 6.534 -3.617 -4.417 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.810 -2.790 -4.584 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.737 -4.798 -3.465 1.00 0.00 C ATOM 0 H LEU A 31 3.904 -3.027 -5.928 1.00 0.00 H new ATOM 0 HA LEU A 31 4.207 -4.451 -3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.283 -1.895 -4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.608 -2.330 -2.979 1.00 0.00 H new ATOM 0 HG LEU A 31 6.288 -4.030 -5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.624 -3.438 -4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.645 -2.013 -5.330 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.072 -2.329 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.572 -5.406 -3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.952 -4.425 -2.463 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.832 -5.405 -3.440 1.00 0.00 H new ATOM 439 N VAL A 32 2.700 -1.566 -3.069 1.00 0.00 N ATOM 440 CA VAL A 32 1.815 -0.858 -2.160 1.00 0.00 C ATOM 441 C VAL A 32 0.688 -1.795 -1.720 1.00 0.00 C ATOM 442 O VAL A 32 0.554 -2.096 -0.535 1.00 0.00 O ATOM 443 CB VAL A 32 1.304 0.424 -2.820 1.00 0.00 C ATOM 444 CG1 VAL A 32 0.031 0.923 -2.134 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.385 1.507 -2.825 1.00 0.00 C ATOM 0 H VAL A 32 2.997 -1.026 -3.882 1.00 0.00 H new ATOM 0 HA VAL A 32 2.353 -0.553 -1.262 1.00 0.00 H new ATOM 0 HB VAL A 32 1.058 0.192 -3.856 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.312 1.835 -2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.744 0.160 -2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.240 1.130 -1.084 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.996 2.408 -3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.677 1.735 -1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.254 1.151 -3.379 1.00 0.00 H new ATOM 455 N LEU A 33 -0.094 -2.228 -2.698 1.00 0.00 N ATOM 456 CA LEU A 33 -1.205 -3.124 -2.426 1.00 0.00 C ATOM 457 C LEU A 33 -0.760 -4.192 -1.425 1.00 0.00 C ATOM 458 O LEU A 33 -1.282 -4.261 -0.313 1.00 0.00 O ATOM 459 CB LEU A 33 -1.762 -3.698 -3.730 1.00 0.00 C ATOM 460 CG LEU A 33 -2.753 -2.809 -4.485 1.00 0.00 C ATOM 461 CD1 LEU A 33 -2.968 -3.317 -5.912 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.070 -2.681 -3.717 1.00 0.00 C ATOM 0 H LEU A 33 0.020 -1.975 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.030 -2.579 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.926 -3.920 -4.393 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.252 -4.646 -3.507 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.326 -1.809 -4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.676 -2.668 -6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.018 -3.313 -6.446 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.363 -4.332 -5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.756 -2.044 -4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.514 -3.668 -3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.879 -2.239 -2.739 1.00 0.00 H new ATOM 474 N GLN A 34 0.199 -4.998 -1.855 1.00 0.00 N ATOM 475 CA GLN A 34 0.719 -6.059 -1.010 1.00 0.00 C ATOM 476 C GLN A 34 0.828 -5.579 0.439 1.00 0.00 C ATOM 477 O GLN A 34 0.075 -6.026 1.303 1.00 0.00 O ATOM 478 CB GLN A 34 2.071 -6.558 -1.526 1.00 0.00 C ATOM 479 CG GLN A 34 2.239 -8.056 -1.264 1.00 0.00 C ATOM 480 CD GLN A 34 3.580 -8.348 -0.590 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.653 -8.717 0.571 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.635 -8.162 -1.379 1.00 0.00 N ATOM 0 H GLN A 34 0.630 -4.938 -2.778 1.00 0.00 H new ATOM 0 HA GLN A 34 0.023 -6.897 -1.043 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.151 -6.361 -2.595 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.876 -6.007 -1.039 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.425 -8.412 -0.632 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.174 -8.603 -2.205 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.503 -7.852 -2.342 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.575 -8.330 -1.021 1.00 0.00 H new ATOM 491 N ASP A 35 1.772 -4.676 0.660 1.00 0.00 N ATOM 492 CA ASP A 35 1.989 -4.131 1.989 1.00 0.00 C ATOM 493 C ASP A 35 0.639 -3.786 2.621 1.00 0.00 C ATOM 494 O ASP A 35 0.402 -4.088 3.789 1.00 0.00 O ATOM 495 CB ASP A 35 2.824 -2.850 1.929 1.00 0.00 C ATOM 496 CG ASP A 35 3.377 -2.375 3.274 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.469 -2.860 3.642 1.00 0.00 O ATOM 498 OD2 ASP A 35 2.696 -1.537 3.903 1.00 0.00 O ATOM 0 H ASP A 35 2.395 -4.308 -0.059 1.00 0.00 H new ATOM 0 HA ASP A 35 2.518 -4.880 2.578 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.658 -3.010 1.246 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.212 -2.055 1.504 1.00 0.00 H new ATOM 503 N LEU A 36 -0.210 -3.158 1.820 1.00 0.00 N ATOM 504 CA LEU A 36 -1.530 -2.769 2.287 1.00 0.00 C ATOM 505 C LEU A 36 -2.265 -4.004 2.810 1.00 0.00 C ATOM 506 O LEU A 36 -2.929 -3.944 3.844 1.00 0.00 O ATOM 507 CB LEU A 36 -2.287 -2.021 1.188 1.00 0.00 C ATOM 508 CG LEU A 36 -2.694 -0.583 1.514 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.544 0.388 1.239 1.00 0.00 C ATOM 510 CD2 LEU A 36 -3.967 -0.190 0.762 1.00 0.00 C ATOM 0 H LEU A 36 -0.009 -2.909 0.851 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.450 -2.070 3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.667 -2.008 0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.187 -2.586 0.945 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.918 -0.524 2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.860 1.403 1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.686 0.120 1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.266 0.334 0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.235 0.837 1.011 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.795 -0.270 -0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.780 -0.857 1.049 1.00 0.00 H new ATOM 522 N GLN A 37 -2.123 -5.096 2.072 1.00 0.00 N ATOM 523 CA GLN A 37 -2.766 -6.343 2.449 1.00 0.00 C ATOM 524 C GLN A 37 -2.161 -6.881 3.747 1.00 0.00 C ATOM 525 O GLN A 37 -2.680 -7.831 4.331 1.00 0.00 O ATOM 526 CB GLN A 37 -2.659 -7.376 1.325 1.00 0.00 C ATOM 527 CG GLN A 37 -3.701 -7.112 0.237 1.00 0.00 C ATOM 528 CD GLN A 37 -4.361 -8.415 -0.218 1.00 0.00 C ATOM 529 OE1 GLN A 37 -3.749 -9.268 -0.840 1.00 0.00 O ATOM 530 NE2 GLN A 37 -5.641 -8.522 0.128 1.00 0.00 N ATOM 0 H GLN A 37 -1.572 -5.142 1.215 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.825 -6.147 2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.659 -7.345 0.891 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.799 -8.377 1.732 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.461 -6.428 0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.227 -6.624 -0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.093 -7.770 0.649 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.170 -9.356 -0.127 1.00 0.00 H new ATOM 539 N LEU A 38 -1.072 -6.250 4.161 1.00 0.00 N ATOM 540 CA LEU A 38 -0.392 -6.653 5.380 1.00 0.00 C ATOM 541 C LEU A 38 -0.665 -5.622 6.477 1.00 0.00 C ATOM 542 O LEU A 38 -1.181 -5.963 7.540 1.00 0.00 O ATOM 543 CB LEU A 38 1.097 -6.885 5.111 1.00 0.00 C ATOM 544 CG LEU A 38 1.455 -7.385 3.711 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.865 -7.979 3.685 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.407 -8.375 3.197 1.00 0.00 C ATOM 0 H LEU A 38 -0.644 -5.463 3.674 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.781 -7.607 5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.628 -5.950 5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.469 -7.606 5.839 1.00 0.00 H new ATOM 0 HG LEU A 38 1.452 -6.532 3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.095 -8.327 2.678 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.586 -7.217 3.979 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.920 -8.817 4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.686 -8.715 2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.354 -9.231 3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.566 -7.886 3.155 1.00 0.00 H new ATOM 558 N THR A 39 -0.306 -4.381 6.181 1.00 0.00 N ATOM 559 CA THR A 39 -0.507 -3.298 7.129 1.00 0.00 C ATOM 560 C THR A 39 -1.991 -2.941 7.225 1.00 0.00 C ATOM 561 O THR A 39 -2.514 -2.735 8.319 1.00 0.00 O ATOM 562 CB THR A 39 0.374 -2.124 6.697 1.00 0.00 C ATOM 563 OG1 THR A 39 0.058 -1.940 5.320 1.00 0.00 O ATOM 564 CG2 THR A 39 1.862 -2.478 6.694 1.00 0.00 C ATOM 0 H THR A 39 0.123 -4.102 5.299 1.00 0.00 H new ATOM 0 HA THR A 39 -0.211 -3.593 8.136 1.00 0.00 H new ATOM 0 HB THR A 39 0.204 -1.279 7.364 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.357 -1.052 5.031 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.442 -1.610 6.380 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.167 -2.775 7.697 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.039 -3.302 6.002 1.00 0.00 H new ATOM 572 N ARG A 40 -2.628 -2.879 6.065 1.00 0.00 N ATOM 573 CA ARG A 40 -4.042 -2.551 6.004 1.00 0.00 C ATOM 574 C ARG A 40 -4.278 -1.125 6.507 1.00 0.00 C ATOM 575 O ARG A 40 -5.265 -0.860 7.192 1.00 0.00 O ATOM 576 CB ARG A 40 -4.871 -3.525 6.845 1.00 0.00 C ATOM 577 CG ARG A 40 -4.755 -4.951 6.305 1.00 0.00 C ATOM 578 CD ARG A 40 -4.154 -5.888 7.354 1.00 0.00 C ATOM 579 NE ARG A 40 -5.147 -6.914 7.745 1.00 0.00 N ATOM 580 CZ ARG A 40 -6.233 -6.664 8.490 1.00 0.00 C ATOM 581 NH1 ARG A 40 -6.471 -5.421 8.929 1.00 0.00 N ATOM 582 NH2 ARG A 40 -7.079 -7.657 8.795 1.00 0.00 N ATOM 0 H ARG A 40 -2.191 -3.050 5.160 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.356 -2.630 4.963 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.533 -3.496 7.881 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.916 -3.215 6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.740 -5.313 6.011 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.133 -4.955 5.410 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.260 -6.368 6.955 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.845 -5.317 8.229 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.995 -7.871 7.428 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.826 -4.666 8.696 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.297 -5.230 9.496 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.897 -8.603 8.460 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.905 -7.467 9.362 1.00 0.00 H new ATOM 596 N SER A 41 -3.356 -0.245 6.147 1.00 0.00 N ATOM 597 CA SER A 41 -3.451 1.147 6.553 1.00 0.00 C ATOM 598 C SER A 41 -2.386 1.976 5.833 1.00 0.00 C ATOM 599 O SER A 41 -1.199 1.869 6.139 1.00 0.00 O ATOM 600 CB SER A 41 -3.300 1.290 8.069 1.00 0.00 C ATOM 601 OG SER A 41 -4.529 1.059 8.752 1.00 0.00 O ATOM 0 H SER A 41 -2.539 -0.469 5.578 1.00 0.00 H new ATOM 0 HA SER A 41 -4.438 1.517 6.277 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.549 0.586 8.426 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.937 2.290 8.304 1.00 0.00 H new ATOM 0 HG SER A 41 -4.891 0.187 8.488 1.00 0.00 H new ATOM 607 N VAL A 42 -2.848 2.785 4.891 1.00 0.00 N ATOM 608 CA VAL A 42 -1.950 3.632 4.125 1.00 0.00 C ATOM 609 C VAL A 42 -0.913 4.250 5.065 1.00 0.00 C ATOM 610 O VAL A 42 0.205 4.551 4.650 1.00 0.00 O ATOM 611 CB VAL A 42 -2.752 4.678 3.348 1.00 0.00 C ATOM 612 CG1 VAL A 42 -3.937 4.035 2.625 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.219 5.806 4.271 1.00 0.00 C ATOM 0 H VAL A 42 -3.833 2.872 4.641 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.408 3.043 3.385 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.095 5.112 2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.490 4.801 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.572 3.284 1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.595 3.562 3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.787 6.536 3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.851 5.394 5.058 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.352 6.292 4.719 1.00 0.00 H new ATOM 623 N GLU A 43 -1.321 4.420 6.314 1.00 0.00 N ATOM 624 CA GLU A 43 -0.441 4.997 7.316 1.00 0.00 C ATOM 625 C GLU A 43 0.738 4.061 7.590 1.00 0.00 C ATOM 626 O GLU A 43 1.870 4.355 7.209 1.00 0.00 O ATOM 627 CB GLU A 43 -1.206 5.305 8.605 1.00 0.00 C ATOM 628 CG GLU A 43 -0.926 6.732 9.081 1.00 0.00 C ATOM 629 CD GLU A 43 -2.171 7.352 9.719 1.00 0.00 C ATOM 630 OE1 GLU A 43 -2.966 7.942 8.955 1.00 0.00 O ATOM 631 OE2 GLU A 43 -2.300 7.222 10.955 1.00 0.00 O ATOM 0 H GLU A 43 -2.249 4.168 6.655 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.051 5.938 6.929 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.275 5.177 8.437 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.918 4.596 9.381 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.109 6.725 9.802 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.602 7.343 8.239 1.00 0.00 H new ATOM 638 N ILE A 44 0.432 2.952 8.248 1.00 0.00 N ATOM 639 CA ILE A 44 1.452 1.971 8.576 1.00 0.00 C ATOM 640 C ILE A 44 2.157 1.526 7.294 1.00 0.00 C ATOM 641 O ILE A 44 3.273 1.010 7.341 1.00 0.00 O ATOM 642 CB ILE A 44 0.848 0.817 9.378 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.430 1.280 10.776 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.806 -0.375 9.432 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.972 0.776 11.124 1.00 0.00 C ATOM 0 H ILE A 44 -0.508 2.711 8.563 1.00 0.00 H new ATOM 0 HA ILE A 44 2.212 2.413 9.221 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.054 0.482 8.866 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.145 0.914 11.513 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.451 2.369 10.824 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.352 -1.181 10.008 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.011 -0.723 8.420 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.739 -0.071 9.907 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.245 1.119 12.122 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.688 1.163 10.399 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.984 -0.314 11.099 1.00 0.00 H new ATOM 657 N THR A 45 1.477 1.740 6.177 1.00 0.00 N ATOM 658 CA THR A 45 2.024 1.367 4.884 1.00 0.00 C ATOM 659 C THR A 45 3.131 2.340 4.472 1.00 0.00 C ATOM 660 O THR A 45 4.226 1.919 4.104 1.00 0.00 O ATOM 661 CB THR A 45 0.869 1.302 3.883 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.034 0.360 4.455 1.00 0.00 O ATOM 663 CG2 THR A 45 1.280 0.665 2.554 1.00 0.00 C ATOM 0 H THR A 45 0.552 2.167 6.141 1.00 0.00 H new ATOM 0 HA THR A 45 2.496 0.385 4.923 1.00 0.00 H new ATOM 0 HB THR A 45 0.490 2.308 3.701 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.323 0.678 5.336 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.423 0.644 1.880 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.082 1.250 2.103 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.628 -0.353 2.731 1.00 0.00 H new ATOM 671 N THR A 46 2.807 3.622 4.550 1.00 0.00 N ATOM 672 CA THR A 46 3.760 4.658 4.190 1.00 0.00 C ATOM 673 C THR A 46 4.944 4.653 5.159 1.00 0.00 C ATOM 674 O THR A 46 6.060 5.006 4.782 1.00 0.00 O ATOM 675 CB THR A 46 3.014 5.993 4.148 1.00 0.00 C ATOM 676 OG1 THR A 46 2.214 5.981 5.327 1.00 0.00 O ATOM 677 CG2 THR A 46 1.996 6.060 3.008 1.00 0.00 C ATOM 0 H THR A 46 1.898 3.967 4.857 1.00 0.00 H new ATOM 0 HA THR A 46 4.187 4.477 3.204 1.00 0.00 H new ATOM 0 HB THR A 46 3.732 6.806 4.041 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.283 5.789 5.089 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.495 7.028 3.024 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.509 5.932 2.055 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.258 5.267 3.132 1.00 0.00 H new ATOM 685 N ASP A 47 4.659 4.250 6.388 1.00 0.00 N ATOM 686 CA ASP A 47 5.686 4.195 7.415 1.00 0.00 C ATOM 687 C ASP A 47 6.879 3.391 6.893 1.00 0.00 C ATOM 688 O ASP A 47 8.016 3.628 7.298 1.00 0.00 O ATOM 689 CB ASP A 47 5.167 3.505 8.677 1.00 0.00 C ATOM 690 CG ASP A 47 5.231 4.352 9.950 1.00 0.00 C ATOM 691 OD1 ASP A 47 5.115 5.589 9.815 1.00 0.00 O ATOM 692 OD2 ASP A 47 5.396 3.743 11.029 1.00 0.00 O ATOM 0 H ASP A 47 3.732 3.958 6.696 1.00 0.00 H new ATOM 0 HA ASP A 47 5.976 5.217 7.657 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.132 3.205 8.510 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.741 2.593 8.836 1.00 0.00 H new ATOM 697 N ASN A 48 6.579 2.458 6.003 1.00 0.00 N ATOM 698 CA ASN A 48 7.612 1.617 5.422 1.00 0.00 C ATOM 699 C ASN A 48 8.378 2.415 4.364 1.00 0.00 C ATOM 700 O ASN A 48 9.534 2.116 4.073 1.00 0.00 O ATOM 701 CB ASN A 48 7.005 0.390 4.740 1.00 0.00 C ATOM 702 CG ASN A 48 5.920 -0.243 5.614 1.00 0.00 C ATOM 703 OD1 ASN A 48 6.143 -0.614 6.754 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.736 -0.344 5.017 1.00 0.00 N ATOM 0 H ASN A 48 5.635 2.265 5.669 1.00 0.00 H new ATOM 0 HA ASN A 48 8.274 1.293 6.225 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.580 0.677 3.778 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.787 -0.342 4.538 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.946 -0.752 5.517 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.618 -0.013 4.059 1.00 0.00 H new ATOM 711 N ILE A 49 7.701 3.416 3.819 1.00 0.00 N ATOM 712 CA ILE A 49 8.303 4.259 2.800 1.00 0.00 C ATOM 713 C ILE A 49 8.927 5.487 3.465 1.00 0.00 C ATOM 714 O ILE A 49 10.132 5.710 3.358 1.00 0.00 O ATOM 715 CB ILE A 49 7.280 4.600 1.715 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.628 3.333 1.158 1.00 0.00 C ATOM 717 CG2 ILE A 49 7.915 5.451 0.612 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.104 3.470 1.126 1.00 0.00 C ATOM 0 H ILE A 49 6.742 3.662 4.064 1.00 0.00 H new ATOM 0 HA ILE A 49 9.108 3.728 2.291 1.00 0.00 H new ATOM 0 HB ILE A 49 6.488 5.197 2.167 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.001 3.140 0.152 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.907 2.476 1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.167 5.680 -0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.293 6.379 1.041 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.738 4.901 0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.665 2.556 0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.733 3.639 2.137 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.828 4.313 0.492 1.00 0.00 H new ATOM 730 N LEU A 50 8.080 6.252 4.137 1.00 0.00 N ATOM 731 CA LEU A 50 8.534 7.452 4.819 1.00 0.00 C ATOM 732 C LEU A 50 9.880 7.174 5.491 1.00 0.00 C ATOM 733 O LEU A 50 10.833 7.931 5.316 1.00 0.00 O ATOM 734 CB LEU A 50 7.459 7.960 5.783 1.00 0.00 C ATOM 735 CG LEU A 50 6.446 8.947 5.199 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.014 8.449 5.405 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.654 10.350 5.773 1.00 0.00 C ATOM 0 H LEU A 50 7.081 6.064 4.224 1.00 0.00 H new ATOM 0 HA LEU A 50 8.695 8.258 4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.915 7.101 6.174 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.954 8.436 6.629 1.00 0.00 H new ATOM 0 HG LEU A 50 6.612 9.012 4.124 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.314 9.169 4.981 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.889 7.486 4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.818 8.337 6.471 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.921 11.032 5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.530 10.322 6.856 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.659 10.697 5.531 1.00 0.00 H new ATOM 749 N GLU A 51 9.915 6.085 6.245 1.00 0.00 N ATOM 750 CA GLU A 51 11.128 5.697 6.944 1.00 0.00 C ATOM 751 C GLU A 51 12.085 4.982 5.988 1.00 0.00 C ATOM 752 O GLU A 51 13.298 4.996 6.193 1.00 0.00 O ATOM 753 CB GLU A 51 10.807 4.821 8.156 1.00 0.00 C ATOM 754 CG GLU A 51 10.223 5.656 9.297 1.00 0.00 C ATOM 755 CD GLU A 51 10.850 5.266 10.638 1.00 0.00 C ATOM 756 OE1 GLU A 51 10.554 4.142 11.097 1.00 0.00 O ATOM 757 OE2 GLU A 51 11.610 6.102 11.173 1.00 0.00 O ATOM 0 H GLU A 51 9.122 5.459 6.387 1.00 0.00 H new ATOM 0 HA GLU A 51 11.618 6.599 7.310 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.098 4.044 7.870 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.712 4.318 8.495 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.397 6.715 9.104 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.143 5.514 9.341 1.00 0.00 H new ATOM 764 N GLY A 52 11.504 4.374 4.965 1.00 0.00 N ATOM 765 CA GLY A 52 12.290 3.655 3.977 1.00 0.00 C ATOM 766 C GLY A 52 12.589 2.229 4.446 1.00 0.00 C ATOM 767 O GLY A 52 13.434 2.023 5.316 1.00 0.00 O ATOM 0 H GLY A 52 10.498 4.364 4.799 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.751 3.625 3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.225 4.185 3.795 1.00 0.00 H new ATOM 771 N ARG A 53 11.880 1.283 3.849 1.00 0.00 N ATOM 772 CA ARG A 53 12.058 -0.117 4.195 1.00 0.00 C ATOM 773 C ARG A 53 11.872 -0.997 2.958 1.00 0.00 C ATOM 774 O ARG A 53 12.744 -1.798 2.624 1.00 0.00 O ATOM 775 CB ARG A 53 11.064 -0.549 5.275 1.00 0.00 C ATOM 776 CG ARG A 53 11.778 -0.825 6.599 1.00 0.00 C ATOM 777 CD ARG A 53 11.179 -2.045 7.301 1.00 0.00 C ATOM 778 NE ARG A 53 12.239 -3.040 7.582 1.00 0.00 N ATOM 779 CZ ARG A 53 12.002 -4.313 7.927 1.00 0.00 C ATOM 780 NH1 ARG A 53 10.742 -4.754 8.036 1.00 0.00 N ATOM 781 NH2 ARG A 53 13.026 -5.144 8.163 1.00 0.00 N ATOM 0 H ARG A 53 11.181 1.458 3.127 1.00 0.00 H new ATOM 0 HA ARG A 53 13.070 -0.237 4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.315 0.230 5.417 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.535 -1.445 4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.840 -0.991 6.416 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.699 0.047 7.248 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.699 -1.740 8.231 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.406 -2.492 6.675 1.00 0.00 H new ATOM 0 HE ARG A 53 13.210 -2.738 7.508 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.963 -4.121 7.856 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.562 -5.723 8.299 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.985 -4.808 8.080 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.846 -6.113 8.426 1.00 0.00 H new ATOM 795 N ILE A 54 10.729 -0.819 2.311 1.00 0.00 N ATOM 796 CA ILE A 54 10.417 -1.588 1.118 1.00 0.00 C ATOM 797 C ILE A 54 11.270 -1.081 -0.047 1.00 0.00 C ATOM 798 O ILE A 54 10.893 -0.128 -0.729 1.00 0.00 O ATOM 799 CB ILE A 54 8.913 -1.556 0.838 1.00 0.00 C ATOM 800 CG1 ILE A 54 8.131 -2.219 1.974 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.594 -2.184 -0.520 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.829 -1.465 2.256 1.00 0.00 C ATOM 0 H ILE A 54 10.008 -0.154 2.590 1.00 0.00 H new ATOM 0 HA ILE A 54 10.668 -2.638 1.265 1.00 0.00 H new ATOM 0 HB ILE A 54 8.596 -0.514 0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.907 -3.253 1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.743 -2.245 2.875 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.519 -2.148 -0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.107 -1.631 -1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.929 -3.221 -0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.292 -1.957 3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 54 7.058 -0.438 2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.209 -1.462 1.360 1.00 0.00 H new