USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 475 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 GLN : amide:sc= -1.7 K(o=-2.6,f=-7.7!) USER MOD Set 1.2: A 89 MET CE :methyl -138:sc= -0.847 (180deg=-3.21!) USER MOD Single : A 14 GLN : amide:sc= -0.534 X(o=-0.53,f=-0.086) USER MOD Single : A 15 ASN : amide:sc= -0.165 X(o=-0.16,f=0.26) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 21 ASN : amide:sc= -0.0484 X(o=-0.048,f=-0.18) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0355 USER MOD Single : A 41 THR OG1 : rot -29:sc= 0.194 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.079 USER MOD Single : A 46 SER OG : rot 72:sc= 0.261 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -90:sc= 0.905 USER MOD Single : A 56 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.43) USER MOD Single : A 64 GLN : amide:sc= -1.07 X(o=-1.1,f=-1.3) USER MOD Single : A 66 MET CE :methyl -177:sc= -0.602 (180deg=-0.623) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 3.047 -9.711 4.361 1.00 0.00 N ATOM 150 CA TRP A 11 1.799 -9.168 4.882 1.00 0.00 C ATOM 151 C TRP A 11 0.771 -10.289 5.061 1.00 0.00 C ATOM 152 O TRP A 11 0.854 -11.328 4.408 1.00 0.00 O ATOM 153 CB TRP A 11 1.273 -8.040 3.963 1.00 0.00 C ATOM 154 CG TRP A 11 0.149 -8.420 3.033 1.00 0.00 C ATOM 155 CD1 TRP A 11 -1.029 -7.748 2.872 1.00 0.00 C ATOM 156 CD2 TRP A 11 0.087 -9.553 2.156 1.00 0.00 C ATOM 157 NE1 TRP A 11 -1.817 -8.388 1.948 1.00 0.00 N ATOM 158 CE2 TRP A 11 -1.155 -9.498 1.493 1.00 0.00 C ATOM 159 CE3 TRP A 11 0.960 -10.603 1.857 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -1.545 -10.453 0.558 1.00 0.00 C ATOM 161 CZ3 TRP A 11 0.570 -11.554 0.933 1.00 0.00 C ATOM 162 CH2 TRP A 11 -0.672 -11.472 0.291 1.00 0.00 C ATOM 0 HA TRP A 11 1.981 -8.727 5.862 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.937 -7.214 4.590 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.104 -7.668 3.364 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.301 -6.844 3.396 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.744 -8.086 1.649 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.924 -10.670 2.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.502 -10.392 0.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.234 -12.374 0.702 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.946 -12.228 -0.429 1.00 0.00 H new ATOM 173 N ASP A 12 -0.166 -10.095 5.979 1.00 0.00 N ATOM 174 CA ASP A 12 -1.189 -11.101 6.233 1.00 0.00 C ATOM 175 C ASP A 12 -2.395 -10.892 5.319 1.00 0.00 C ATOM 176 O ASP A 12 -2.789 -9.759 5.046 1.00 0.00 O ATOM 177 CB ASP A 12 -1.633 -11.063 7.698 1.00 0.00 C ATOM 178 CG ASP A 12 -0.489 -10.759 8.647 1.00 0.00 C ATOM 179 OD1 ASP A 12 0.157 -9.704 8.479 1.00 0.00 O ATOM 180 OD2 ASP A 12 -0.242 -11.576 9.559 1.00 0.00 O ATOM 0 H ASP A 12 -0.239 -9.257 6.556 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.756 -12.079 6.022 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.410 -10.309 7.819 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.076 -12.023 7.965 1.00 0.00 H new ATOM 185 N PRO A 13 -2.993 -11.991 4.826 1.00 0.00 N ATOM 186 CA PRO A 13 -4.148 -11.928 3.926 1.00 0.00 C ATOM 187 C PRO A 13 -5.443 -11.591 4.656 1.00 0.00 C ATOM 188 O PRO A 13 -6.398 -11.102 4.051 1.00 0.00 O ATOM 189 CB PRO A 13 -4.221 -13.343 3.351 1.00 0.00 C ATOM 190 CG PRO A 13 -3.627 -14.211 4.406 1.00 0.00 C ATOM 191 CD PRO A 13 -2.577 -13.381 5.096 1.00 0.00 C ATOM 0 HA PRO A 13 -4.034 -11.146 3.176 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.250 -13.630 3.135 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.666 -13.420 2.416 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.389 -14.540 5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.188 -15.108 3.970 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.543 -13.588 6.166 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.582 -13.585 4.700 1.00 0.00 H new ATOM 199 N GLN A 14 -5.475 -11.868 5.954 1.00 0.00 N ATOM 200 CA GLN A 14 -6.663 -11.614 6.759 1.00 0.00 C ATOM 201 C GLN A 14 -6.408 -10.517 7.787 1.00 0.00 C ATOM 202 O GLN A 14 -7.302 -9.733 8.106 1.00 0.00 O ATOM 203 CB GLN A 14 -7.102 -12.900 7.461 1.00 0.00 C ATOM 204 CG GLN A 14 -8.161 -13.670 6.701 1.00 0.00 C ATOM 205 CD GLN A 14 -7.808 -15.134 6.531 1.00 0.00 C ATOM 206 OE1 GLN A 14 -8.095 -15.737 5.497 1.00 0.00 O ATOM 207 NE2 GLN A 14 -7.172 -15.712 7.542 1.00 0.00 N ATOM 0 H GLN A 14 -4.692 -12.268 6.471 1.00 0.00 H new ATOM 0 HA GLN A 14 -7.458 -11.276 6.095 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.232 -13.541 7.606 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -7.484 -12.652 8.451 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -9.112 -13.588 7.227 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -8.300 -13.217 5.719 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.954 -15.175 8.381 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.901 -16.694 7.480 1.00 0.00 H new ATOM 216 N ASN A 15 -5.184 -10.464 8.300 1.00 0.00 N ATOM 217 CA ASN A 15 -4.814 -9.457 9.287 1.00 0.00 C ATOM 218 C ASN A 15 -4.336 -8.180 8.604 1.00 0.00 C ATOM 219 O ASN A 15 -4.429 -7.090 9.168 1.00 0.00 O ATOM 220 CB ASN A 15 -3.723 -9.996 10.212 1.00 0.00 C ATOM 221 CG ASN A 15 -3.991 -11.421 10.653 1.00 0.00 C ATOM 222 OD1 ASN A 15 -3.086 -12.256 10.684 1.00 0.00 O ATOM 223 ND2 ASN A 15 -5.242 -11.708 10.997 1.00 0.00 N ATOM 0 H ASN A 15 -4.432 -11.106 8.049 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.697 -9.222 9.881 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.762 -9.952 9.700 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.646 -9.355 11.090 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.484 -12.651 11.302 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.961 -10.985 10.956 1.00 0.00 H new ATOM 230 N GLY A 16 -3.830 -8.323 7.384 1.00 0.00 N ATOM 231 CA GLY A 16 -3.353 -7.173 6.640 1.00 0.00 C ATOM 232 C GLY A 16 -1.854 -6.984 6.756 1.00 0.00 C ATOM 233 O GLY A 16 -1.109 -7.949 6.926 1.00 0.00 O ATOM 0 H GLY A 16 -3.742 -9.215 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.621 -7.288 5.590 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.857 -6.277 7.001 1.00 0.00 H new ATOM 237 N PHE A 17 -1.411 -5.735 6.663 1.00 0.00 N ATOM 238 CA PHE A 17 0.006 -5.413 6.751 1.00 0.00 C ATOM 239 C PHE A 17 0.461 -5.347 8.205 1.00 0.00 C ATOM 240 O PHE A 17 -0.305 -4.964 9.089 1.00 0.00 O ATOM 241 CB PHE A 17 0.282 -4.076 6.060 1.00 0.00 C ATOM 242 CG PHE A 17 1.209 -4.185 4.882 1.00 0.00 C ATOM 243 CD1 PHE A 17 2.395 -4.894 4.977 1.00 0.00 C ATOM 244 CD2 PHE A 17 0.890 -3.578 3.677 1.00 0.00 C ATOM 245 CE1 PHE A 17 3.247 -4.996 3.893 1.00 0.00 C ATOM 246 CE2 PHE A 17 1.737 -3.677 2.590 1.00 0.00 C ATOM 247 CZ PHE A 17 2.917 -4.387 2.698 1.00 0.00 C ATOM 0 H PHE A 17 -2.017 -4.926 6.526 1.00 0.00 H new ATOM 0 HA PHE A 17 0.567 -6.202 6.250 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.663 -3.646 5.729 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.710 -3.384 6.785 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.657 -5.373 5.909 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.031 -3.021 3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.169 -5.551 3.980 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.477 -3.200 1.657 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.580 -4.466 1.849 1.00 0.00 H new ATOM 257 N ASP A 18 1.714 -5.719 8.444 1.00 0.00 N ATOM 258 CA ASP A 18 2.274 -5.694 9.788 1.00 0.00 C ATOM 259 C ASP A 18 2.762 -4.295 10.146 1.00 0.00 C ATOM 260 O ASP A 18 3.945 -4.087 10.412 1.00 0.00 O ATOM 261 CB ASP A 18 3.427 -6.691 9.902 1.00 0.00 C ATOM 262 CG ASP A 18 3.447 -7.401 11.241 1.00 0.00 C ATOM 263 OD1 ASP A 18 2.926 -6.830 12.223 1.00 0.00 O ATOM 264 OD2 ASP A 18 3.981 -8.527 11.308 1.00 0.00 O ATOM 0 H ASP A 18 2.360 -6.041 7.724 1.00 0.00 H new ATOM 0 HA ASP A 18 1.487 -5.977 10.487 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.346 -7.429 9.104 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.372 -6.167 9.757 1.00 0.00 H new ATOM 269 N VAL A 19 1.838 -3.340 10.155 1.00 0.00 N ATOM 270 CA VAL A 19 2.166 -1.957 10.482 1.00 0.00 C ATOM 271 C VAL A 19 2.997 -1.874 11.759 1.00 0.00 C ATOM 272 O VAL A 19 3.760 -0.929 11.955 1.00 0.00 O ATOM 273 CB VAL A 19 0.895 -1.104 10.654 1.00 0.00 C ATOM 274 CG1 VAL A 19 0.385 -0.628 9.302 1.00 0.00 C ATOM 275 CG2 VAL A 19 -0.180 -1.887 11.393 1.00 0.00 C ATOM 0 H VAL A 19 0.854 -3.499 9.939 1.00 0.00 H new ATOM 0 HA VAL A 19 2.748 -1.565 9.648 1.00 0.00 H new ATOM 0 HB VAL A 19 1.146 -0.227 11.251 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.513 -0.027 9.443 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.152 -0.026 8.815 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.150 -1.490 8.678 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.070 -1.267 11.504 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.431 -2.784 10.827 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.190 -2.172 12.378 1.00 0.00 H new ATOM 285 N ASN A 20 2.848 -2.873 12.622 1.00 0.00 N ATOM 286 CA ASN A 20 3.585 -2.912 13.879 1.00 0.00 C ATOM 287 C ASN A 20 5.065 -3.201 13.641 1.00 0.00 C ATOM 288 O ASN A 20 5.907 -2.900 14.488 1.00 0.00 O ATOM 289 CB ASN A 20 2.994 -3.974 14.808 1.00 0.00 C ATOM 290 CG ASN A 20 1.542 -3.703 15.150 1.00 0.00 C ATOM 291 OD1 ASN A 20 1.171 -2.579 15.486 1.00 0.00 O ATOM 292 ND2 ASN A 20 0.712 -4.737 15.069 1.00 0.00 N ATOM 0 H ASN A 20 2.224 -3.666 12.474 1.00 0.00 H new ATOM 0 HA ASN A 20 3.496 -1.932 14.349 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.076 -4.952 14.335 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.579 -4.014 15.727 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.276 -4.616 15.290 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.063 -5.652 14.786 1.00 0.00 H new ATOM 299 N ASN A 21 5.379 -3.787 12.488 1.00 0.00 N ATOM 300 CA ASN A 21 6.760 -4.121 12.157 1.00 0.00 C ATOM 301 C ASN A 21 7.146 -3.605 10.773 1.00 0.00 C ATOM 302 O ASN A 21 8.114 -4.076 10.176 1.00 0.00 O ATOM 303 CB ASN A 21 6.965 -5.636 12.221 1.00 0.00 C ATOM 304 CG ASN A 21 6.500 -6.228 13.536 1.00 0.00 C ATOM 305 OD1 ASN A 21 5.301 -6.346 13.788 1.00 0.00 O ATOM 306 ND2 ASN A 21 7.450 -6.605 14.384 1.00 0.00 N ATOM 0 H ASN A 21 4.699 -4.039 11.771 1.00 0.00 H new ATOM 0 HA ASN A 21 7.403 -3.635 12.890 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.423 -6.108 11.402 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.021 -5.863 12.077 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.198 -7.011 15.285 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.432 -6.489 14.134 1.00 0.00 H new ATOM 313 N LEU A 22 6.391 -2.634 10.266 1.00 0.00 N ATOM 314 CA LEU A 22 6.675 -2.055 8.958 1.00 0.00 C ATOM 315 C LEU A 22 7.943 -1.210 8.999 1.00 0.00 C ATOM 316 O LEU A 22 8.379 -0.778 10.067 1.00 0.00 O ATOM 317 CB LEU A 22 5.497 -1.212 8.472 1.00 0.00 C ATOM 318 CG LEU A 22 4.352 -2.007 7.843 1.00 0.00 C ATOM 319 CD1 LEU A 22 3.274 -1.067 7.326 1.00 0.00 C ATOM 320 CD2 LEU A 22 4.873 -2.892 6.721 1.00 0.00 C ATOM 0 H LEU A 22 5.581 -2.233 10.740 1.00 0.00 H new ATOM 0 HA LEU A 22 6.830 -2.875 8.257 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.105 -0.643 9.315 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.863 -0.490 7.742 1.00 0.00 H new ATOM 0 HG LEU A 22 3.912 -2.646 8.609 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.467 -1.649 6.881 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.882 -0.474 8.152 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.700 -0.404 6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.045 -3.451 6.284 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.337 -2.272 5.954 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.611 -3.588 7.120 1.00 0.00 H new ATOM 332 N ASP A 23 8.536 -0.988 7.831 1.00 0.00 N ATOM 333 CA ASP A 23 9.762 -0.207 7.733 1.00 0.00 C ATOM 334 C ASP A 23 9.456 1.288 7.673 1.00 0.00 C ATOM 335 O ASP A 23 8.495 1.708 7.030 1.00 0.00 O ATOM 336 CB ASP A 23 10.555 -0.624 6.493 1.00 0.00 C ATOM 337 CG ASP A 23 12.047 -0.413 6.663 1.00 0.00 C ATOM 338 OD1 ASP A 23 12.570 -0.719 7.755 1.00 0.00 O ATOM 339 OD2 ASP A 23 12.693 0.058 5.703 1.00 0.00 O ATOM 0 H ASP A 23 8.187 -1.338 6.939 1.00 0.00 H new ATOM 0 HA ASP A 23 10.358 -0.401 8.625 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.362 -1.675 6.278 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.206 -0.053 5.633 1.00 0.00 H new ATOM 344 N PRO A 24 10.277 2.115 8.346 1.00 0.00 N ATOM 345 CA PRO A 24 10.088 3.568 8.372 1.00 0.00 C ATOM 346 C PRO A 24 10.010 4.168 6.973 1.00 0.00 C ATOM 347 O PRO A 24 9.487 5.267 6.788 1.00 0.00 O ATOM 348 CB PRO A 24 11.329 4.081 9.105 1.00 0.00 C ATOM 349 CG PRO A 24 11.797 2.929 9.922 1.00 0.00 C ATOM 350 CD PRO A 24 11.446 1.697 9.141 1.00 0.00 C ATOM 0 HA PRO A 24 9.150 3.845 8.854 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.097 4.404 8.402 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.090 4.939 9.733 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.871 2.986 10.098 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.314 2.922 10.899 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.271 1.377 8.504 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.207 0.860 9.797 1.00 0.00 H new ATOM 358 N ASP A 25 10.535 3.443 5.993 1.00 0.00 N ATOM 359 CA ASP A 25 10.532 3.912 4.614 1.00 0.00 C ATOM 360 C ASP A 25 9.194 3.632 3.936 1.00 0.00 C ATOM 361 O ASP A 25 8.555 4.542 3.409 1.00 0.00 O ATOM 362 CB ASP A 25 11.663 3.249 3.826 1.00 0.00 C ATOM 363 CG ASP A 25 13.030 3.562 4.403 1.00 0.00 C ATOM 364 OD1 ASP A 25 13.313 4.754 4.644 1.00 0.00 O ATOM 365 OD2 ASP A 25 13.816 2.615 4.614 1.00 0.00 O ATOM 0 H ASP A 25 10.968 2.529 6.128 1.00 0.00 H new ATOM 0 HA ASP A 25 10.688 4.991 4.629 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.513 2.169 3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.624 3.583 2.789 1.00 0.00 H new ATOM 370 N LEU A 26 8.787 2.366 3.929 1.00 0.00 N ATOM 371 CA LEU A 26 7.532 1.975 3.295 1.00 0.00 C ATOM 372 C LEU A 26 6.331 2.466 4.097 1.00 0.00 C ATOM 373 O LEU A 26 5.319 2.872 3.526 1.00 0.00 O ATOM 374 CB LEU A 26 7.466 0.456 3.114 1.00 0.00 C ATOM 375 CG LEU A 26 7.286 -0.354 4.398 1.00 0.00 C ATOM 376 CD1 LEU A 26 5.812 -0.455 4.766 1.00 0.00 C ATOM 377 CD2 LEU A 26 7.893 -1.740 4.234 1.00 0.00 C ATOM 0 H LEU A 26 9.305 1.597 4.353 1.00 0.00 H new ATOM 0 HA LEU A 26 7.498 2.445 2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.641 0.224 2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.381 0.126 2.623 1.00 0.00 H new ATOM 0 HG LEU A 26 7.804 0.159 5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.705 -1.035 5.683 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.406 0.545 4.920 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.269 -0.947 3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.759 -2.307 5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.399 -2.259 3.413 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.957 -1.648 4.017 1.00 0.00 H new ATOM 389 N ARG A 27 6.444 2.432 5.421 1.00 0.00 N ATOM 390 CA ARG A 27 5.360 2.891 6.281 1.00 0.00 C ATOM 391 C ARG A 27 5.026 4.349 5.984 1.00 0.00 C ATOM 392 O ARG A 27 3.859 4.738 5.962 1.00 0.00 O ATOM 393 CB ARG A 27 5.732 2.724 7.756 1.00 0.00 C ATOM 394 CG ARG A 27 6.887 3.606 8.201 1.00 0.00 C ATOM 395 CD ARG A 27 6.399 4.952 8.715 1.00 0.00 C ATOM 396 NE ARG A 27 7.171 5.412 9.866 1.00 0.00 N ATOM 397 CZ ARG A 27 6.953 5.002 11.111 1.00 0.00 C ATOM 398 NH1 ARG A 27 5.991 4.125 11.364 1.00 0.00 N ATOM 399 NH2 ARG A 27 7.698 5.467 12.104 1.00 0.00 N ATOM 0 H ARG A 27 7.268 2.094 5.918 1.00 0.00 H new ATOM 0 HA ARG A 27 4.480 2.281 6.076 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.859 2.948 8.369 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.991 1.681 7.940 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.451 3.100 8.984 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.570 3.761 7.366 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.465 5.690 7.916 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.348 4.875 8.992 1.00 0.00 H new ATOM 0 HE ARG A 27 7.920 6.086 9.705 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.417 3.764 10.602 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.825 3.812 12.320 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.440 6.141 11.913 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.529 5.151 13.059 1.00 0.00 H new ATOM 413 N SER A 28 6.062 5.149 5.747 1.00 0.00 N ATOM 414 CA SER A 28 5.879 6.561 5.431 1.00 0.00 C ATOM 415 C SER A 28 5.113 6.724 4.124 1.00 0.00 C ATOM 416 O SER A 28 4.301 7.637 3.976 1.00 0.00 O ATOM 417 CB SER A 28 7.234 7.265 5.332 1.00 0.00 C ATOM 418 OG SER A 28 7.469 8.083 6.465 1.00 0.00 O ATOM 0 H SER A 28 7.035 4.844 5.768 1.00 0.00 H new ATOM 0 HA SER A 28 5.301 7.017 6.234 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.027 6.523 5.245 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.266 7.873 4.428 1.00 0.00 H new ATOM 0 HG SER A 28 8.342 8.520 6.378 1.00 0.00 H new ATOM 424 N LEU A 29 5.375 5.826 3.179 1.00 0.00 N ATOM 425 CA LEU A 29 4.709 5.863 1.883 1.00 0.00 C ATOM 426 C LEU A 29 3.195 5.818 2.053 1.00 0.00 C ATOM 427 O LEU A 29 2.465 6.559 1.395 1.00 0.00 O ATOM 428 CB LEU A 29 5.175 4.692 1.015 1.00 0.00 C ATOM 429 CG LEU A 29 4.475 4.569 -0.340 1.00 0.00 C ATOM 430 CD1 LEU A 29 5.063 5.555 -1.336 1.00 0.00 C ATOM 431 CD2 LEU A 29 4.585 3.147 -0.867 1.00 0.00 C ATOM 0 H LEU A 29 6.044 5.064 3.287 1.00 0.00 H new ATOM 0 HA LEU A 29 4.973 6.798 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.247 4.790 0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.024 3.766 1.570 1.00 0.00 H new ATOM 0 HG LEU A 29 3.420 4.806 -0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.553 5.453 -2.294 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.933 6.571 -0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.125 5.350 -1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.082 3.076 -1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.636 2.883 -0.986 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.116 2.460 -0.162 1.00 0.00 H new ATOM 443 N PHE A 30 2.730 4.950 2.946 1.00 0.00 N ATOM 444 CA PHE A 30 1.303 4.821 3.213 1.00 0.00 C ATOM 445 C PHE A 30 0.763 6.087 3.869 1.00 0.00 C ATOM 446 O PHE A 30 -0.248 6.640 3.435 1.00 0.00 O ATOM 447 CB PHE A 30 1.037 3.613 4.112 1.00 0.00 C ATOM 448 CG PHE A 30 1.591 2.327 3.567 1.00 0.00 C ATOM 449 CD1 PHE A 30 1.508 2.041 2.214 1.00 0.00 C ATOM 450 CD2 PHE A 30 2.194 1.406 4.408 1.00 0.00 C ATOM 451 CE1 PHE A 30 2.016 0.860 1.709 1.00 0.00 C ATOM 452 CE2 PHE A 30 2.705 0.222 3.909 1.00 0.00 C ATOM 453 CZ PHE A 30 2.616 -0.051 2.557 1.00 0.00 C ATOM 0 H PHE A 30 3.321 4.326 3.496 1.00 0.00 H new ATOM 0 HA PHE A 30 0.790 4.674 2.263 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.471 3.799 5.095 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.038 3.505 4.254 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.041 2.750 1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.266 1.615 5.465 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.944 0.649 0.652 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.173 -0.488 4.575 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.015 -0.975 2.164 1.00 0.00 H new ATOM 463 N SER A 31 1.448 6.544 4.912 1.00 0.00 N ATOM 464 CA SER A 31 1.047 7.755 5.616 1.00 0.00 C ATOM 465 C SER A 31 1.070 8.952 4.673 1.00 0.00 C ATOM 466 O SER A 31 0.096 9.698 4.575 1.00 0.00 O ATOM 467 CB SER A 31 1.972 8.011 6.806 1.00 0.00 C ATOM 468 OG SER A 31 1.795 7.028 7.812 1.00 0.00 O ATOM 0 H SER A 31 2.283 6.094 5.288 1.00 0.00 H new ATOM 0 HA SER A 31 0.030 7.617 5.983 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.009 8.010 6.471 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.772 8.999 7.220 1.00 0.00 H new ATOM 0 HG SER A 31 2.399 7.214 8.561 1.00 0.00 H new ATOM 474 N ARG A 32 2.186 9.120 3.971 1.00 0.00 N ATOM 475 CA ARG A 32 2.332 10.214 3.019 1.00 0.00 C ATOM 476 C ARG A 32 1.257 10.132 1.942 1.00 0.00 C ATOM 477 O ARG A 32 0.821 11.151 1.405 1.00 0.00 O ATOM 478 CB ARG A 32 3.720 10.177 2.377 1.00 0.00 C ATOM 479 CG ARG A 32 4.781 10.909 3.182 1.00 0.00 C ATOM 480 CD ARG A 32 6.080 10.120 3.242 1.00 0.00 C ATOM 481 NE ARG A 32 7.153 10.879 3.877 1.00 0.00 N ATOM 482 CZ ARG A 32 8.424 10.488 3.889 1.00 0.00 C ATOM 483 NH1 ARG A 32 8.774 9.352 3.301 1.00 0.00 N ATOM 484 NH2 ARG A 32 9.344 11.232 4.487 1.00 0.00 N ATOM 0 H ARG A 32 3.002 8.512 4.044 1.00 0.00 H new ATOM 0 HA ARG A 32 2.216 11.155 3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 32 4.025 9.138 2.249 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.663 10.617 1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.968 11.886 2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.414 11.085 4.193 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.916 9.194 3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.382 9.841 2.232 1.00 0.00 H new ATOM 0 HE ARG A 32 6.915 11.758 4.337 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.068 8.778 2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.749 9.052 3.310 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.078 12.107 4.939 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.318 10.930 4.495 1.00 0.00 H new ATOM 498 N ALA A 33 0.825 8.912 1.639 1.00 0.00 N ATOM 499 CA ALA A 33 -0.211 8.694 0.638 1.00 0.00 C ATOM 500 C ALA A 33 -1.611 8.891 1.225 1.00 0.00 C ATOM 501 O ALA A 33 -2.611 8.667 0.542 1.00 0.00 O ATOM 502 CB ALA A 33 -0.080 7.300 0.042 1.00 0.00 C ATOM 0 H ALA A 33 1.177 8.059 2.073 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.075 9.434 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.860 7.149 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.898 7.196 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.184 6.556 0.831 1.00 0.00 H new ATOM 508 N GLY A 34 -1.682 9.313 2.489 1.00 0.00 N ATOM 509 CA GLY A 34 -2.969 9.527 3.127 1.00 0.00 C ATOM 510 C GLY A 34 -3.621 8.237 3.595 1.00 0.00 C ATOM 511 O GLY A 34 -4.776 8.242 4.022 1.00 0.00 O ATOM 0 H GLY A 34 -0.873 9.509 3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.839 10.192 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.636 10.032 2.428 1.00 0.00 H new ATOM 515 N ILE A 35 -2.889 7.128 3.511 1.00 0.00 N ATOM 516 CA ILE A 35 -3.413 5.835 3.932 1.00 0.00 C ATOM 517 C ILE A 35 -3.181 5.601 5.420 1.00 0.00 C ATOM 518 O ILE A 35 -2.045 5.626 5.893 1.00 0.00 O ATOM 519 CB ILE A 35 -2.768 4.683 3.139 1.00 0.00 C ATOM 520 CG1 ILE A 35 -2.897 4.936 1.637 1.00 0.00 C ATOM 521 CG2 ILE A 35 -3.408 3.355 3.515 1.00 0.00 C ATOM 522 CD1 ILE A 35 -2.021 4.034 0.796 1.00 0.00 C ATOM 0 H ILE A 35 -1.933 7.101 3.156 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.485 5.851 3.733 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.709 4.636 3.392 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.937 4.798 1.341 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.642 5.975 1.428 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.941 2.552 2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.269 3.173 4.581 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.474 3.388 3.289 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.164 4.269 -0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.976 4.189 1.064 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.291 2.994 0.976 1.00 0.00 H new ATOM 534 N SER A 36 -4.264 5.364 6.153 1.00 0.00 N ATOM 535 CA SER A 36 -4.177 5.114 7.587 1.00 0.00 C ATOM 536 C SER A 36 -3.944 3.632 7.863 1.00 0.00 C ATOM 537 O SER A 36 -4.241 2.781 7.025 1.00 0.00 O ATOM 538 CB SER A 36 -5.456 5.581 8.284 1.00 0.00 C ATOM 539 OG SER A 36 -6.277 6.324 7.401 1.00 0.00 O ATOM 0 H SER A 36 -5.212 5.340 5.778 1.00 0.00 H new ATOM 0 HA SER A 36 -3.331 5.677 7.982 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.006 4.717 8.657 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.200 6.193 9.149 1.00 0.00 H new ATOM 0 HG SER A 36 -7.088 6.609 7.871 1.00 0.00 H new ATOM 545 N GLU A 37 -3.412 3.330 9.042 1.00 0.00 N ATOM 546 CA GLU A 37 -3.142 1.949 9.424 1.00 0.00 C ATOM 547 C GLU A 37 -4.387 1.085 9.246 1.00 0.00 C ATOM 548 O GLU A 37 -4.290 -0.111 8.971 1.00 0.00 O ATOM 549 CB GLU A 37 -2.664 1.882 10.876 1.00 0.00 C ATOM 550 CG GLU A 37 -1.183 1.566 11.013 1.00 0.00 C ATOM 551 CD GLU A 37 -0.423 2.645 11.760 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.599 2.750 12.992 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.347 3.384 11.113 1.00 0.00 O ATOM 0 H GLU A 37 -3.160 4.021 9.748 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.356 1.564 8.774 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.871 2.835 11.363 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.240 1.123 11.405 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.065 0.616 11.535 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.749 1.441 10.021 1.00 0.00 H new ATOM 560 N ALA A 38 -5.555 1.701 9.400 1.00 0.00 N ATOM 561 CA ALA A 38 -6.819 0.991 9.248 1.00 0.00 C ATOM 562 C ALA A 38 -6.896 0.305 7.889 1.00 0.00 C ATOM 563 O ALA A 38 -7.400 -0.813 7.774 1.00 0.00 O ATOM 564 CB ALA A 38 -7.987 1.947 9.428 1.00 0.00 C ATOM 0 H ALA A 38 -5.652 2.690 9.630 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.875 0.223 10.019 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.924 1.403 9.312 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.945 2.389 10.423 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.930 2.736 8.678 1.00 0.00 H new ATOM 570 N GLN A 39 -6.390 0.980 6.862 1.00 0.00 N ATOM 571 CA GLN A 39 -6.392 0.430 5.512 1.00 0.00 C ATOM 572 C GLN A 39 -5.278 -0.597 5.348 1.00 0.00 C ATOM 573 O GLN A 39 -5.423 -1.574 4.616 1.00 0.00 O ATOM 574 CB GLN A 39 -6.226 1.548 4.480 1.00 0.00 C ATOM 575 CG GLN A 39 -7.387 2.527 4.449 1.00 0.00 C ATOM 576 CD GLN A 39 -7.429 3.339 3.170 1.00 0.00 C ATOM 577 OE1 GLN A 39 -7.973 2.897 2.158 1.00 0.00 O ATOM 578 NE2 GLN A 39 -6.852 4.535 3.208 1.00 0.00 N ATOM 0 H GLN A 39 -5.974 1.908 6.939 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.350 -0.064 5.348 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -5.307 2.094 4.694 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.110 1.104 3.491 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.323 1.979 4.558 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.311 3.202 5.302 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.413 4.862 4.068 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.849 5.126 2.377 1.00 0.00 H new ATOM 587 N LEU A 40 -4.173 -0.380 6.051 1.00 0.00 N ATOM 588 CA LEU A 40 -3.040 -1.293 5.984 1.00 0.00 C ATOM 589 C LEU A 40 -3.377 -2.621 6.653 1.00 0.00 C ATOM 590 O LEU A 40 -2.793 -3.654 6.331 1.00 0.00 O ATOM 591 CB LEU A 40 -1.813 -0.669 6.650 1.00 0.00 C ATOM 592 CG LEU A 40 -1.129 0.435 5.840 1.00 0.00 C ATOM 593 CD1 LEU A 40 0.003 1.057 6.642 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.613 -0.114 4.517 1.00 0.00 C ATOM 0 H LEU A 40 -4.038 0.418 6.672 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.816 -1.480 4.934 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.111 -0.259 7.615 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.086 -1.457 6.849 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.863 1.211 5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.479 1.840 6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.396 1.487 7.561 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.738 0.291 6.889 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.130 0.685 3.955 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.107 -0.909 4.709 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.447 -0.512 3.938 1.00 0.00 H new ATOM 606 N THR A 41 -4.338 -2.590 7.572 1.00 0.00 N ATOM 607 CA THR A 41 -4.759 -3.794 8.277 1.00 0.00 C ATOM 608 C THR A 41 -6.000 -4.418 7.632 1.00 0.00 C ATOM 609 O THR A 41 -6.407 -5.519 8.002 1.00 0.00 O ATOM 610 CB THR A 41 -5.037 -3.474 9.746 1.00 0.00 C ATOM 611 OG1 THR A 41 -6.245 -2.746 9.880 1.00 0.00 O ATOM 612 CG2 THR A 41 -3.936 -2.668 10.400 1.00 0.00 C ATOM 0 H THR A 41 -4.839 -1.744 7.845 1.00 0.00 H new ATOM 0 HA THR A 41 -3.947 -4.519 8.213 1.00 0.00 H new ATOM 0 HB THR A 41 -5.103 -4.440 10.247 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.399 -2.215 9.071 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.196 -2.475 11.441 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.001 -3.227 10.357 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.817 -1.721 9.874 1.00 0.00 H new ATOM 620 N ASP A 42 -6.591 -3.722 6.660 1.00 0.00 N ATOM 621 CA ASP A 42 -7.773 -4.230 5.971 1.00 0.00 C ATOM 622 C ASP A 42 -7.375 -5.223 4.884 1.00 0.00 C ATOM 623 O ASP A 42 -6.726 -4.859 3.905 1.00 0.00 O ATOM 624 CB ASP A 42 -8.566 -3.075 5.356 1.00 0.00 C ATOM 625 CG ASP A 42 -10.021 -3.432 5.124 1.00 0.00 C ATOM 626 OD1 ASP A 42 -10.507 -4.390 5.761 1.00 0.00 O ATOM 627 OD2 ASP A 42 -10.676 -2.753 4.305 1.00 0.00 O ATOM 0 H ASP A 42 -6.271 -2.810 6.335 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.400 -4.743 6.700 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -8.508 -2.207 6.013 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -8.110 -2.788 4.409 1.00 0.00 H new ATOM 632 N ALA A 43 -7.783 -6.477 5.056 1.00 0.00 N ATOM 633 CA ALA A 43 -7.446 -7.534 4.106 1.00 0.00 C ATOM 634 C ALA A 43 -7.649 -7.083 2.661 1.00 0.00 C ATOM 635 O ALA A 43 -6.890 -7.468 1.771 1.00 0.00 O ATOM 636 CB ALA A 43 -8.273 -8.778 4.393 1.00 0.00 C ATOM 0 H ALA A 43 -8.349 -6.787 5.846 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.389 -7.768 4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.014 -9.560 3.679 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.066 -9.127 5.405 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.333 -8.540 4.301 1.00 0.00 H new ATOM 642 N GLU A 44 -8.671 -6.267 2.432 1.00 0.00 N ATOM 643 CA GLU A 44 -8.973 -5.777 1.097 1.00 0.00 C ATOM 644 C GLU A 44 -7.948 -4.745 0.635 1.00 0.00 C ATOM 645 O GLU A 44 -7.270 -4.936 -0.376 1.00 0.00 O ATOM 646 CB GLU A 44 -10.368 -5.165 1.081 1.00 0.00 C ATOM 647 CG GLU A 44 -10.830 -4.722 -0.295 1.00 0.00 C ATOM 648 CD GLU A 44 -10.346 -5.618 -1.423 1.00 0.00 C ATOM 649 OE1 GLU A 44 -10.783 -6.787 -1.482 1.00 0.00 O ATOM 650 OE2 GLU A 44 -9.532 -5.149 -2.246 1.00 0.00 O ATOM 0 H GLU A 44 -9.305 -5.931 3.157 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.932 -6.621 0.408 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.078 -5.893 1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -10.385 -4.307 1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.919 -4.692 -0.310 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.480 -3.706 -0.476 1.00 0.00 H new ATOM 657 N THR A 45 -7.839 -3.654 1.382 1.00 0.00 N ATOM 658 CA THR A 45 -6.917 -2.580 1.036 1.00 0.00 C ATOM 659 C THR A 45 -5.465 -3.024 1.175 1.00 0.00 C ATOM 660 O THR A 45 -4.608 -2.617 0.394 1.00 0.00 O ATOM 661 CB THR A 45 -7.177 -1.357 1.915 1.00 0.00 C ATOM 662 OG1 THR A 45 -8.493 -1.388 2.439 1.00 0.00 O ATOM 663 CG2 THR A 45 -7.004 -0.048 1.181 1.00 0.00 C ATOM 0 H THR A 45 -8.378 -3.489 2.232 1.00 0.00 H new ATOM 0 HA THR A 45 -7.090 -2.317 -0.008 1.00 0.00 H new ATOM 0 HB THR A 45 -6.435 -1.408 2.711 1.00 0.00 H new ATOM 0 HG1 THR A 45 -8.640 -0.598 3.000 1.00 0.00 H new ATOM 0 HG21 THR A 45 -7.203 0.780 1.862 1.00 0.00 H new ATOM 0 HG22 THR A 45 -5.983 0.027 0.807 1.00 0.00 H new ATOM 0 HG23 THR A 45 -7.701 -0.005 0.344 1.00 0.00 H new ATOM 671 N SER A 46 -5.190 -3.873 2.158 1.00 0.00 N ATOM 672 CA SER A 46 -3.832 -4.359 2.370 1.00 0.00 C ATOM 673 C SER A 46 -3.299 -5.014 1.104 1.00 0.00 C ATOM 674 O SER A 46 -2.141 -4.823 0.737 1.00 0.00 O ATOM 675 CB SER A 46 -3.790 -5.359 3.528 1.00 0.00 C ATOM 676 OG SER A 46 -2.563 -5.275 4.231 1.00 0.00 O ATOM 0 H SER A 46 -5.881 -4.236 2.815 1.00 0.00 H new ATOM 0 HA SER A 46 -3.202 -3.506 2.621 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.617 -5.165 4.210 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.924 -6.370 3.144 1.00 0.00 H new ATOM 0 HG SER A 46 -2.537 -4.441 4.744 1.00 0.00 H new ATOM 682 N LYS A 47 -4.157 -5.782 0.440 1.00 0.00 N ATOM 683 CA LYS A 47 -3.785 -6.472 -0.787 1.00 0.00 C ATOM 684 C LYS A 47 -3.389 -5.485 -1.881 1.00 0.00 C ATOM 685 O LYS A 47 -2.293 -5.566 -2.436 1.00 0.00 O ATOM 686 CB LYS A 47 -4.945 -7.349 -1.262 1.00 0.00 C ATOM 687 CG LYS A 47 -4.533 -8.445 -2.217 1.00 0.00 C ATOM 688 CD LYS A 47 -3.955 -7.854 -3.472 1.00 0.00 C ATOM 689 CE LYS A 47 -3.835 -8.884 -4.580 1.00 0.00 C ATOM 690 NZ LYS A 47 -4.932 -8.755 -5.579 1.00 0.00 N ATOM 0 H LYS A 47 -5.120 -5.942 0.735 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.920 -7.100 -0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.426 -7.799 -0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.689 -6.718 -1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.798 -9.094 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.395 -9.065 -2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.585 -7.030 -3.809 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.972 -7.436 -3.257 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.873 -8.769 -5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.852 -9.885 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.814 -9.476 -6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.849 -8.890 -5.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.900 -7.809 -6.009 1.00 0.00 H new ATOM 704 N LEU A 48 -4.287 -4.560 -2.201 1.00 0.00 N ATOM 705 CA LEU A 48 -4.018 -3.586 -3.252 1.00 0.00 C ATOM 706 C LEU A 48 -2.839 -2.693 -2.878 1.00 0.00 C ATOM 707 O LEU A 48 -2.106 -2.226 -3.749 1.00 0.00 O ATOM 708 CB LEU A 48 -5.263 -2.739 -3.536 1.00 0.00 C ATOM 709 CG LEU A 48 -5.520 -1.592 -2.557 1.00 0.00 C ATOM 710 CD1 LEU A 48 -4.723 -0.360 -2.959 1.00 0.00 C ATOM 711 CD2 LEU A 48 -7.005 -1.272 -2.496 1.00 0.00 C ATOM 0 H LEU A 48 -5.198 -4.464 -1.753 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.758 -4.132 -4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.176 -2.323 -4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.134 -3.394 -3.536 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.193 -1.903 -1.565 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.918 0.446 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.659 -0.597 -2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.020 -0.045 -3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.172 -0.454 -1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.355 -0.979 -3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.554 -2.153 -2.163 1.00 0.00 H new ATOM 723 N ILE A 49 -2.656 -2.463 -1.581 1.00 0.00 N ATOM 724 CA ILE A 49 -1.555 -1.633 -1.108 1.00 0.00 C ATOM 725 C ILE A 49 -0.208 -2.325 -1.336 1.00 0.00 C ATOM 726 O ILE A 49 0.622 -1.835 -2.100 1.00 0.00 O ATOM 727 CB ILE A 49 -1.722 -1.263 0.386 1.00 0.00 C ATOM 728 CG1 ILE A 49 -2.916 -0.321 0.563 1.00 0.00 C ATOM 729 CG2 ILE A 49 -0.463 -0.608 0.944 1.00 0.00 C ATOM 730 CD1 ILE A 49 -3.389 -0.207 1.994 1.00 0.00 C ATOM 0 H ILE A 49 -3.253 -2.838 -0.843 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.574 -0.710 -1.688 1.00 0.00 H new ATOM 0 HB ILE A 49 -1.898 -2.185 0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.644 0.670 0.199 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -3.741 -0.673 -0.057 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.616 -0.362 1.995 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.377 -1.296 0.851 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.249 0.303 0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.237 0.476 2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.693 -1.189 2.356 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -2.579 0.174 2.616 1.00 0.00 H new ATOM 742 N TYR A 50 0.015 -3.456 -0.670 1.00 0.00 N ATOM 743 CA TYR A 50 1.280 -4.169 -0.814 1.00 0.00 C ATOM 744 C TYR A 50 1.545 -4.478 -2.289 1.00 0.00 C ATOM 745 O TYR A 50 2.675 -4.365 -2.765 1.00 0.00 O ATOM 746 CB TYR A 50 1.302 -5.448 0.047 1.00 0.00 C ATOM 747 CG TYR A 50 0.844 -6.714 -0.651 1.00 0.00 C ATOM 748 CD1 TYR A 50 -0.495 -6.939 -0.935 1.00 0.00 C ATOM 749 CD2 TYR A 50 1.764 -7.688 -1.017 1.00 0.00 C ATOM 750 CE1 TYR A 50 -0.905 -8.098 -1.569 1.00 0.00 C ATOM 751 CE2 TYR A 50 1.365 -8.847 -1.650 1.00 0.00 C ATOM 752 CZ TYR A 50 0.029 -9.048 -1.924 1.00 0.00 C ATOM 753 OH TYR A 50 -0.375 -10.203 -2.554 1.00 0.00 O ATOM 0 H TYR A 50 -0.653 -3.892 -0.035 1.00 0.00 H new ATOM 0 HA TYR A 50 2.083 -3.527 -0.451 1.00 0.00 H new ATOM 0 HB2 TYR A 50 2.318 -5.602 0.411 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.671 -5.287 0.921 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.229 -6.197 -0.657 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.811 -7.535 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.951 -8.258 -1.785 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.095 -9.592 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 50 -0.571 -10.890 -1.883 1.00 0.00 H new ATOM 763 N ASP A 51 0.486 -4.840 -3.010 1.00 0.00 N ATOM 764 CA ASP A 51 0.598 -5.142 -4.432 1.00 0.00 C ATOM 765 C ASP A 51 1.291 -4.002 -5.167 1.00 0.00 C ATOM 766 O ASP A 51 2.042 -4.228 -6.116 1.00 0.00 O ATOM 767 CB ASP A 51 -0.786 -5.388 -5.036 1.00 0.00 C ATOM 768 CG ASP A 51 -1.110 -6.863 -5.164 1.00 0.00 C ATOM 769 OD1 ASP A 51 -0.762 -7.629 -4.241 1.00 0.00 O ATOM 770 OD2 ASP A 51 -1.712 -7.253 -6.186 1.00 0.00 O ATOM 0 H ASP A 51 -0.457 -4.931 -2.632 1.00 0.00 H new ATOM 0 HA ASP A 51 1.197 -6.046 -4.543 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.541 -4.906 -4.415 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.838 -4.921 -6.020 1.00 0.00 H new ATOM 775 N PHE A 52 1.045 -2.776 -4.715 1.00 0.00 N ATOM 776 CA PHE A 52 1.677 -1.609 -5.315 1.00 0.00 C ATOM 777 C PHE A 52 3.185 -1.671 -5.101 1.00 0.00 C ATOM 778 O PHE A 52 3.965 -1.331 -5.990 1.00 0.00 O ATOM 779 CB PHE A 52 1.103 -0.317 -4.721 1.00 0.00 C ATOM 780 CG PHE A 52 1.871 0.919 -5.099 1.00 0.00 C ATOM 781 CD1 PHE A 52 1.600 1.586 -6.283 1.00 0.00 C ATOM 782 CD2 PHE A 52 2.869 1.408 -4.272 1.00 0.00 C ATOM 783 CE1 PHE A 52 2.310 2.719 -6.633 1.00 0.00 C ATOM 784 CE2 PHE A 52 3.581 2.541 -4.616 1.00 0.00 C ATOM 785 CZ PHE A 52 3.302 3.197 -5.798 1.00 0.00 C ATOM 0 H PHE A 52 0.416 -2.567 -3.940 1.00 0.00 H new ATOM 0 HA PHE A 52 1.471 -1.610 -6.385 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.069 -0.205 -5.049 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.085 -0.404 -3.635 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.826 1.217 -6.939 1.00 0.00 H new ATOM 0 HD2 PHE A 52 3.093 0.897 -3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.090 3.230 -7.558 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.355 2.913 -3.961 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.858 4.082 -6.070 1.00 0.00 H new ATOM 795 N ILE A 53 3.585 -2.129 -3.920 1.00 0.00 N ATOM 796 CA ILE A 53 4.997 -2.280 -3.598 1.00 0.00 C ATOM 797 C ILE A 53 5.675 -3.182 -4.622 1.00 0.00 C ATOM 798 O ILE A 53 6.859 -3.024 -4.923 1.00 0.00 O ATOM 799 CB ILE A 53 5.191 -2.874 -2.188 1.00 0.00 C ATOM 800 CG1 ILE A 53 4.543 -1.969 -1.138 1.00 0.00 C ATOM 801 CG2 ILE A 53 6.669 -3.068 -1.887 1.00 0.00 C ATOM 802 CD1 ILE A 53 4.754 -2.442 0.283 1.00 0.00 C ATOM 0 H ILE A 53 2.950 -2.402 -3.170 1.00 0.00 H new ATOM 0 HA ILE A 53 5.450 -1.289 -3.622 1.00 0.00 H new ATOM 0 HB ILE A 53 4.706 -3.849 -2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.946 -0.962 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.473 -1.906 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.785 -3.488 -0.888 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.103 -3.749 -2.619 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.180 -2.107 -1.938 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.267 -1.752 0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.326 -3.437 0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.822 -2.478 0.500 1.00 0.00 H new ATOM 814 N GLU A 54 4.908 -4.123 -5.161 1.00 0.00 N ATOM 815 CA GLU A 54 5.418 -5.048 -6.162 1.00 0.00 C ATOM 816 C GLU A 54 5.694 -4.323 -7.474 1.00 0.00 C ATOM 817 O GLU A 54 6.633 -4.659 -8.194 1.00 0.00 O ATOM 818 CB GLU A 54 4.419 -6.184 -6.388 1.00 0.00 C ATOM 819 CG GLU A 54 4.904 -7.237 -7.370 1.00 0.00 C ATOM 820 CD GLU A 54 4.035 -8.479 -7.369 1.00 0.00 C ATOM 821 OE1 GLU A 54 3.284 -8.678 -6.391 1.00 0.00 O ATOM 822 OE2 GLU A 54 4.106 -9.254 -8.346 1.00 0.00 O ATOM 0 H GLU A 54 3.927 -4.264 -4.919 1.00 0.00 H new ATOM 0 HA GLU A 54 6.355 -5.468 -5.797 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.204 -6.662 -5.433 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.481 -5.764 -6.752 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.922 -6.812 -8.373 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.929 -7.515 -7.123 1.00 0.00 H new ATOM 829 N ASP A 55 4.877 -3.315 -7.771 1.00 0.00 N ATOM 830 CA ASP A 55 5.045 -2.535 -8.992 1.00 0.00 C ATOM 831 C ASP A 55 6.224 -1.573 -8.861 1.00 0.00 C ATOM 832 O ASP A 55 6.837 -1.185 -9.856 1.00 0.00 O ATOM 833 CB ASP A 55 3.753 -1.771 -9.326 1.00 0.00 C ATOM 834 CG ASP A 55 3.568 -0.505 -8.504 1.00 0.00 C ATOM 835 OD1 ASP A 55 4.439 0.386 -8.579 1.00 0.00 O ATOM 836 OD2 ASP A 55 2.542 -0.400 -7.802 1.00 0.00 O ATOM 0 H ASP A 55 4.096 -3.021 -7.185 1.00 0.00 H new ATOM 0 HA ASP A 55 5.258 -3.222 -9.811 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.758 -1.510 -10.384 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.899 -2.428 -9.163 1.00 0.00 H new ATOM 841 N GLN A 56 6.535 -1.196 -7.624 1.00 0.00 N ATOM 842 CA GLN A 56 7.638 -0.280 -7.355 1.00 0.00 C ATOM 843 C GLN A 56 8.967 -1.024 -7.231 1.00 0.00 C ATOM 844 O GLN A 56 9.967 -0.447 -6.803 1.00 0.00 O ATOM 845 CB GLN A 56 7.366 0.506 -6.072 1.00 0.00 C ATOM 846 CG GLN A 56 6.354 1.625 -6.247 1.00 0.00 C ATOM 847 CD GLN A 56 6.687 2.535 -7.413 1.00 0.00 C ATOM 848 OE1 GLN A 56 7.829 2.968 -7.570 1.00 0.00 O ATOM 849 NE2 GLN A 56 5.690 2.831 -8.237 1.00 0.00 N ATOM 0 H GLN A 56 6.038 -1.512 -6.791 1.00 0.00 H new ATOM 0 HA GLN A 56 7.712 0.408 -8.197 1.00 0.00 H new ATOM 0 HB2 GLN A 56 7.007 -0.180 -5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 56 8.303 0.928 -5.709 1.00 0.00 H new ATOM 0 HG2 GLN A 56 5.364 1.194 -6.398 1.00 0.00 H new ATOM 0 HG3 GLN A 56 6.308 2.215 -5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.759 2.450 -8.069 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.855 3.440 -9.039 1.00 0.00 H new ATOM 858 N GLY A 57 8.979 -2.301 -7.606 1.00 0.00 N ATOM 859 CA GLY A 57 10.196 -3.084 -7.520 1.00 0.00 C ATOM 860 C GLY A 57 10.239 -3.960 -6.282 1.00 0.00 C ATOM 861 O GLY A 57 11.304 -4.438 -5.890 1.00 0.00 O ATOM 0 H GLY A 57 8.169 -2.805 -7.967 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.284 -3.711 -8.407 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.056 -2.414 -7.517 1.00 0.00 H new ATOM 865 N GLY A 58 9.080 -4.170 -5.663 1.00 0.00 N ATOM 866 CA GLY A 58 9.012 -5.006 -4.480 1.00 0.00 C ATOM 867 C GLY A 58 9.357 -4.259 -3.206 1.00 0.00 C ATOM 868 O GLY A 58 9.844 -3.129 -3.249 1.00 0.00 O ATOM 0 H GLY A 58 8.188 -3.776 -5.961 1.00 0.00 H new ATOM 0 HA2 GLY A 58 8.007 -5.420 -4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.694 -5.848 -4.597 1.00 0.00 H new ATOM 872 N LEU A 59 9.108 -4.902 -2.070 1.00 0.00 N ATOM 873 CA LEU A 59 9.390 -4.312 -0.766 1.00 0.00 C ATOM 874 C LEU A 59 10.798 -3.719 -0.722 1.00 0.00 C ATOM 875 O LEU A 59 11.016 -2.659 -0.134 1.00 0.00 O ATOM 876 CB LEU A 59 9.223 -5.379 0.326 1.00 0.00 C ATOM 877 CG LEU A 59 9.908 -5.080 1.664 1.00 0.00 C ATOM 878 CD1 LEU A 59 9.292 -3.853 2.316 1.00 0.00 C ATOM 879 CD2 LEU A 59 9.814 -6.286 2.586 1.00 0.00 C ATOM 0 H LEU A 59 8.708 -5.839 -2.027 1.00 0.00 H new ATOM 0 HA LEU A 59 8.684 -3.501 -0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.158 -5.520 0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.609 -6.324 -0.055 1.00 0.00 H new ATOM 0 HG LEU A 59 10.961 -4.872 1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 59 9.791 -3.656 3.265 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.411 -2.993 1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.231 -4.029 2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.305 -6.059 3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.766 -6.524 2.768 1.00 0.00 H new ATOM 0 HD23 LEU A 59 10.304 -7.140 2.119 1.00 0.00 H new ATOM 891 N GLU A 60 11.750 -4.416 -1.329 1.00 0.00 N ATOM 892 CA GLU A 60 13.137 -3.964 -1.340 1.00 0.00 C ATOM 893 C GLU A 60 13.292 -2.669 -2.130 1.00 0.00 C ATOM 894 O GLU A 60 14.106 -1.814 -1.782 1.00 0.00 O ATOM 895 CB GLU A 60 14.043 -5.044 -1.935 1.00 0.00 C ATOM 896 CG GLU A 60 14.295 -6.214 -0.998 1.00 0.00 C ATOM 897 CD GLU A 60 15.177 -5.842 0.178 1.00 0.00 C ATOM 898 OE1 GLU A 60 15.421 -4.634 0.378 1.00 0.00 O ATOM 899 OE2 GLU A 60 15.625 -6.759 0.898 1.00 0.00 O ATOM 0 H GLU A 60 11.588 -5.295 -1.820 1.00 0.00 H new ATOM 0 HA GLU A 60 13.432 -3.773 -0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 60 13.593 -5.417 -2.855 1.00 0.00 H new ATOM 0 HB3 GLU A 60 14.998 -4.595 -2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 60 13.341 -6.589 -0.627 1.00 0.00 H new ATOM 0 HG3 GLU A 60 14.762 -7.026 -1.555 1.00 0.00 H new ATOM 906 N ALA A 61 12.515 -2.533 -3.199 1.00 0.00 N ATOM 907 CA ALA A 61 12.585 -1.350 -4.050 1.00 0.00 C ATOM 908 C ALA A 61 11.963 -0.129 -3.375 1.00 0.00 C ATOM 909 O ALA A 61 12.441 0.992 -3.546 1.00 0.00 O ATOM 910 CB ALA A 61 11.903 -1.620 -5.380 1.00 0.00 C ATOM 0 H ALA A 61 11.829 -3.227 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 61 13.638 -1.130 -4.224 1.00 0.00 H new ATOM 0 HB1 ALA A 61 11.962 -0.730 -6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 61 12.400 -2.450 -5.882 1.00 0.00 H new ATOM 0 HB3 ALA A 61 10.857 -1.874 -5.208 1.00 0.00 H new ATOM 916 N VAL A 62 10.894 -0.347 -2.614 1.00 0.00 N ATOM 917 CA VAL A 62 10.210 0.749 -1.935 1.00 0.00 C ATOM 918 C VAL A 62 11.110 1.385 -0.883 1.00 0.00 C ATOM 919 O VAL A 62 11.462 2.560 -0.980 1.00 0.00 O ATOM 920 CB VAL A 62 8.904 0.278 -1.273 1.00 0.00 C ATOM 921 CG1 VAL A 62 8.168 1.452 -0.646 1.00 0.00 C ATOM 922 CG2 VAL A 62 8.027 -0.432 -2.292 1.00 0.00 C ATOM 0 H VAL A 62 10.485 -1.267 -2.453 1.00 0.00 H new ATOM 0 HA VAL A 62 9.966 1.491 -2.695 1.00 0.00 H new ATOM 0 HB VAL A 62 9.148 -0.427 -0.479 1.00 0.00 H new ATOM 0 HG11 VAL A 62 7.247 1.098 -0.183 1.00 0.00 H new ATOM 0 HG12 VAL A 62 8.800 1.915 0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 62 7.929 2.185 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 62 7.105 -0.761 -1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 62 7.788 0.252 -3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 62 8.558 -1.297 -2.689 1.00 0.00 H new ATOM 932 N ARG A 63 11.487 0.609 0.124 1.00 0.00 N ATOM 933 CA ARG A 63 12.384 1.106 1.159 1.00 0.00 C ATOM 934 C ARG A 63 13.637 1.700 0.524 1.00 0.00 C ATOM 935 O ARG A 63 14.155 2.723 0.972 1.00 0.00 O ATOM 936 CB ARG A 63 12.767 -0.021 2.123 1.00 0.00 C ATOM 937 CG ARG A 63 12.968 -1.365 1.441 1.00 0.00 C ATOM 938 CD ARG A 63 14.216 -2.067 1.949 1.00 0.00 C ATOM 939 NE ARG A 63 14.276 -2.091 3.407 1.00 0.00 N ATOM 940 CZ ARG A 63 15.261 -2.658 4.095 1.00 0.00 C ATOM 941 NH1 ARG A 63 16.265 -3.245 3.457 1.00 0.00 N ATOM 942 NH2 ARG A 63 15.244 -2.639 5.420 1.00 0.00 N ATOM 0 H ARG A 63 11.189 -0.359 0.246 1.00 0.00 H new ATOM 0 HA ARG A 63 11.868 1.884 1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 63 13.685 0.254 2.643 1.00 0.00 H new ATOM 0 HB3 ARG A 63 11.989 -0.120 2.880 1.00 0.00 H new ATOM 0 HG2 ARG A 63 12.097 -1.997 1.616 1.00 0.00 H new ATOM 0 HG3 ARG A 63 13.044 -1.219 0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 63 14.237 -3.088 1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 63 15.100 -1.563 1.558 1.00 0.00 H new ATOM 0 HE ARG A 63 13.519 -1.647 3.927 1.00 0.00 H new ATOM 0 HH11 ARG A 63 16.281 -3.261 2.437 1.00 0.00 H new ATOM 0 HH12 ARG A 63 17.021 -3.680 3.986 1.00 0.00 H new ATOM 0 HH21 ARG A 63 14.474 -2.188 5.914 1.00 0.00 H new ATOM 0 HH22 ARG A 63 16.001 -3.075 5.946 1.00 0.00 H new ATOM 956 N GLN A 64 14.113 1.041 -0.529 1.00 0.00 N ATOM 957 CA GLN A 64 15.301 1.483 -1.250 1.00 0.00 C ATOM 958 C GLN A 64 15.092 2.843 -1.911 1.00 0.00 C ATOM 959 O GLN A 64 15.927 3.738 -1.781 1.00 0.00 O ATOM 960 CB GLN A 64 15.686 0.450 -2.311 1.00 0.00 C ATOM 961 CG GLN A 64 16.537 -0.689 -1.772 1.00 0.00 C ATOM 962 CD GLN A 64 16.706 -1.817 -2.770 1.00 0.00 C ATOM 963 OE1 GLN A 64 16.575 -1.618 -3.978 1.00 0.00 O ATOM 964 NE2 GLN A 64 17.003 -3.011 -2.268 1.00 0.00 N ATOM 0 H GLN A 64 13.689 0.192 -0.904 1.00 0.00 H new ATOM 0 HA GLN A 64 16.107 1.583 -0.523 1.00 0.00 H new ATOM 0 HB2 GLN A 64 14.778 0.037 -2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.229 0.950 -3.113 1.00 0.00 H new ATOM 0 HG2 GLN A 64 17.519 -0.304 -1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 64 16.080 -1.079 -0.863 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.102 -3.130 -1.260 1.00 0.00 H new ATOM 0 HE22 GLN A 64 17.132 -3.808 -2.891 1.00 0.00 H new ATOM 973 N GLU A 65 13.993 2.985 -2.651 1.00 0.00 N ATOM 974 CA GLU A 65 13.714 4.227 -3.368 1.00 0.00 C ATOM 975 C GLU A 65 13.377 5.361 -2.405 1.00 0.00 C ATOM 976 O GLU A 65 13.797 6.500 -2.607 1.00 0.00 O ATOM 977 CB GLU A 65 12.571 4.027 -4.369 1.00 0.00 C ATOM 978 CG GLU A 65 11.196 3.950 -3.728 1.00 0.00 C ATOM 979 CD GLU A 65 10.089 3.750 -4.744 1.00 0.00 C ATOM 980 OE1 GLU A 65 10.254 4.198 -5.898 1.00 0.00 O ATOM 981 OE2 GLU A 65 9.056 3.147 -4.386 1.00 0.00 O ATOM 0 H GLU A 65 13.286 2.260 -2.769 1.00 0.00 H new ATOM 0 HA GLU A 65 14.616 4.503 -3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 65 12.581 4.848 -5.086 1.00 0.00 H new ATOM 0 HB3 GLU A 65 12.750 3.111 -4.932 1.00 0.00 H new ATOM 0 HG2 GLU A 65 11.179 3.129 -3.011 1.00 0.00 H new ATOM 0 HG3 GLU A 65 11.009 4.866 -3.168 1.00 0.00 H new ATOM 988 N MET A 66 12.613 5.051 -1.365 1.00 0.00 N ATOM 989 CA MET A 66 12.245 6.052 -0.373 1.00 0.00 C ATOM 990 C MET A 66 13.497 6.679 0.223 1.00 0.00 C ATOM 991 O MET A 66 13.569 7.892 0.426 1.00 0.00 O ATOM 992 CB MET A 66 11.396 5.422 0.733 1.00 0.00 C ATOM 993 CG MET A 66 9.902 5.634 0.551 1.00 0.00 C ATOM 994 SD MET A 66 9.422 7.365 0.700 1.00 0.00 S ATOM 995 CE MET A 66 7.637 7.221 0.704 1.00 0.00 C ATOM 0 H MET A 66 12.238 4.119 -1.187 1.00 0.00 H new ATOM 0 HA MET A 66 11.657 6.828 -0.863 1.00 0.00 H new ATOM 0 HB2 MET A 66 11.600 4.352 0.771 1.00 0.00 H new ATOM 0 HB3 MET A 66 11.699 5.839 1.694 1.00 0.00 H new ATOM 0 HG2 MET A 66 9.603 5.261 -0.429 1.00 0.00 H new ATOM 0 HG3 MET A 66 9.363 5.046 1.294 1.00 0.00 H new ATOM 0 HE1 MET A 66 7.192 8.215 0.737 1.00 0.00 H new ATOM 0 HE2 MET A 66 7.311 6.708 -0.201 1.00 0.00 H new ATOM 0 HE3 MET A 66 7.320 6.652 1.578 1.00 0.00 H new ATOM 1200 N VAL A 82 4.879 8.314 -3.741 1.00 0.00 N ATOM 1201 CA VAL A 82 3.686 8.460 -2.915 1.00 0.00 C ATOM 1202 C VAL A 82 2.497 8.907 -3.756 1.00 0.00 C ATOM 1203 O VAL A 82 1.345 8.661 -3.401 1.00 0.00 O ATOM 1204 CB VAL A 82 3.893 9.474 -1.775 1.00 0.00 C ATOM 1205 CG1 VAL A 82 2.698 9.464 -0.835 1.00 0.00 C ATOM 1206 CG2 VAL A 82 5.181 9.187 -1.015 1.00 0.00 C ATOM 0 HA VAL A 82 3.488 7.480 -2.480 1.00 0.00 H new ATOM 0 HB VAL A 82 3.980 10.468 -2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 82 2.859 10.186 -0.034 1.00 0.00 H new ATOM 0 HG12 VAL A 82 1.798 9.731 -1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.580 8.468 -0.408 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.302 9.918 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 82 5.136 8.186 -0.587 1.00 0.00 H new ATOM 0 HG23 VAL A 82 6.028 9.252 -1.698 1.00 0.00 H new ATOM 1216 N GLY A 83 2.785 9.565 -4.875 1.00 0.00 N ATOM 1217 CA GLY A 83 1.728 10.036 -5.748 1.00 0.00 C ATOM 1218 C GLY A 83 1.002 8.898 -6.433 1.00 0.00 C ATOM 1219 O GLY A 83 -0.214 8.952 -6.620 1.00 0.00 O ATOM 0 H GLY A 83 3.731 9.780 -5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 83 1.015 10.623 -5.169 1.00 0.00 H new ATOM 0 HA3 GLY A 83 2.151 10.701 -6.501 1.00 0.00 H new ATOM 1223 N ALA A 84 1.745 7.859 -6.800 1.00 0.00 N ATOM 1224 CA ALA A 84 1.156 6.693 -7.449 1.00 0.00 C ATOM 1225 C ALA A 84 0.189 5.982 -6.507 1.00 0.00 C ATOM 1226 O ALA A 84 -0.965 5.735 -6.855 1.00 0.00 O ATOM 1227 CB ALA A 84 2.244 5.741 -7.919 1.00 0.00 C ATOM 0 H ALA A 84 2.754 7.800 -6.660 1.00 0.00 H new ATOM 0 HA ALA A 84 0.594 7.032 -8.320 1.00 0.00 H new ATOM 0 HB1 ALA A 84 1.788 4.876 -8.401 1.00 0.00 H new ATOM 0 HB2 ALA A 84 2.893 6.252 -8.630 1.00 0.00 H new ATOM 0 HB3 ALA A 84 2.833 5.411 -7.063 1.00 0.00 H new ATOM 1233 N LEU A 85 0.665 5.670 -5.304 1.00 0.00 N ATOM 1234 CA LEU A 85 -0.161 5.013 -4.297 1.00 0.00 C ATOM 1235 C LEU A 85 -1.474 5.759 -4.113 1.00 0.00 C ATOM 1236 O LEU A 85 -2.550 5.162 -4.125 1.00 0.00 O ATOM 1237 CB LEU A 85 0.589 4.958 -2.963 1.00 0.00 C ATOM 1238 CG LEU A 85 0.038 3.973 -1.921 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.504 2.711 -2.578 1.00 0.00 C ATOM 1240 CD2 LEU A 85 1.118 3.621 -0.909 1.00 0.00 C ATOM 0 H LEU A 85 1.621 5.862 -5.003 1.00 0.00 H new ATOM 0 HA LEU A 85 -0.377 4.000 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 85 1.629 4.700 -3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 85 0.587 5.957 -2.526 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.789 4.460 -1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -0.886 2.037 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.310 2.975 -3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.295 2.217 -3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.716 2.922 -0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.962 3.161 -1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.451 4.527 -0.402 1.00 0.00 H new ATOM 1252 N MET A 86 -1.372 7.074 -3.962 1.00 0.00 N ATOM 1253 CA MET A 86 -2.548 7.916 -3.776 1.00 0.00 C ATOM 1254 C MET A 86 -3.596 7.622 -4.844 1.00 0.00 C ATOM 1255 O MET A 86 -4.790 7.550 -4.552 1.00 0.00 O ATOM 1256 CB MET A 86 -2.156 9.394 -3.817 1.00 0.00 C ATOM 1257 CG MET A 86 -1.623 9.918 -2.494 1.00 0.00 C ATOM 1258 SD MET A 86 -2.164 11.602 -2.143 1.00 0.00 S ATOM 1259 CE MET A 86 -0.606 12.378 -1.718 1.00 0.00 C ATOM 0 H MET A 86 -0.487 7.581 -3.965 1.00 0.00 H new ATOM 0 HA MET A 86 -2.977 7.692 -2.799 1.00 0.00 H new ATOM 0 HB2 MET A 86 -1.399 9.539 -4.588 1.00 0.00 H new ATOM 0 HB3 MET A 86 -3.025 9.984 -4.109 1.00 0.00 H new ATOM 0 HG2 MET A 86 -1.951 9.260 -1.689 1.00 0.00 H new ATOM 0 HG3 MET A 86 -0.534 9.886 -2.508 1.00 0.00 H new ATOM 0 HE1 MET A 86 -0.776 13.427 -1.475 1.00 0.00 H new ATOM 0 HE2 MET A 86 -0.171 11.872 -0.856 1.00 0.00 H new ATOM 0 HE3 MET A 86 0.078 12.308 -2.564 1.00 0.00 H new ATOM 1269 N HIS A 87 -3.141 7.430 -6.078 1.00 0.00 N ATOM 1270 CA HIS A 87 -4.041 7.111 -7.180 1.00 0.00 C ATOM 1271 C HIS A 87 -4.638 5.721 -6.988 1.00 0.00 C ATOM 1272 O HIS A 87 -5.840 5.518 -7.163 1.00 0.00 O ATOM 1273 CB HIS A 87 -3.299 7.185 -8.516 1.00 0.00 C ATOM 1274 CG HIS A 87 -4.011 7.999 -9.552 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -3.365 8.596 -10.615 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -5.321 8.315 -9.685 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -4.247 9.243 -11.356 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -5.440 9.088 -10.813 1.00 0.00 N ATOM 0 H HIS A 87 -2.157 7.490 -6.339 1.00 0.00 H new ATOM 0 HA HIS A 87 -4.848 7.843 -7.190 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -2.309 7.610 -8.349 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -3.152 6.174 -8.897 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -6.123 8.015 -9.026 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -4.029 9.803 -12.253 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -6.310 9.480 -11.174 1.00 0.00 H new ATOM 1287 N VAL A 88 -3.790 4.771 -6.606 1.00 0.00 N ATOM 1288 CA VAL A 88 -4.231 3.405 -6.355 1.00 0.00 C ATOM 1289 C VAL A 88 -5.348 3.386 -5.318 1.00 0.00 C ATOM 1290 O VAL A 88 -6.317 2.638 -5.447 1.00 0.00 O ATOM 1291 CB VAL A 88 -3.066 2.525 -5.862 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -3.542 1.110 -5.572 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -1.935 2.518 -6.878 1.00 0.00 C ATOM 0 H VAL A 88 -2.792 4.924 -6.464 1.00 0.00 H new ATOM 0 HA VAL A 88 -4.602 3.002 -7.297 1.00 0.00 H new ATOM 0 HB VAL A 88 -2.687 2.949 -4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -2.702 0.508 -5.225 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -4.312 1.136 -4.801 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -3.953 0.671 -6.481 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -1.121 1.891 -6.512 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -2.300 2.122 -7.826 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -1.572 3.535 -7.025 1.00 0.00 H new ATOM 1303 N MET A 89 -5.206 4.221 -4.294 1.00 0.00 N ATOM 1304 CA MET A 89 -6.209 4.315 -3.242 1.00 0.00 C ATOM 1305 C MET A 89 -7.536 4.803 -3.810 1.00 0.00 C ATOM 1306 O MET A 89 -8.603 4.347 -3.402 1.00 0.00 O ATOM 1307 CB MET A 89 -5.731 5.257 -2.136 1.00 0.00 C ATOM 1308 CG MET A 89 -4.468 4.780 -1.436 1.00 0.00 C ATOM 1309 SD MET A 89 -4.563 3.050 -0.942 1.00 0.00 S ATOM 1310 CE MET A 89 -5.937 3.106 0.205 1.00 0.00 C ATOM 0 H MET A 89 -4.406 4.842 -4.171 1.00 0.00 H new ATOM 0 HA MET A 89 -6.357 3.322 -2.818 1.00 0.00 H new ATOM 0 HB2 MET A 89 -5.550 6.243 -2.563 1.00 0.00 H new ATOM 0 HB3 MET A 89 -6.525 5.370 -1.398 1.00 0.00 H new ATOM 0 HG2 MET A 89 -3.615 4.918 -2.100 1.00 0.00 H new ATOM 0 HG3 MET A 89 -4.290 5.397 -0.555 1.00 0.00 H new ATOM 0 HE1 MET A 89 -5.710 2.490 1.075 1.00 0.00 H new ATOM 0 HE2 MET A 89 -6.104 4.135 0.522 1.00 0.00 H new ATOM 0 HE3 MET A 89 -6.834 2.727 -0.284 1.00 0.00 H new