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 36 SER OG : rot 180:sc= 0.078 USER MOD Set 1.2: A 39 GLN : amide:sc= -2.4! K(o=-2.8!,f=-0.91) USER MOD Set 1.3: A 89 MET CE :methyl -152:sc= -0.459 (180deg=-2.94!) USER MOD Set 2.1: A 28 SER OG : rot 180:sc= -1.25 USER MOD Set 2.2: A 66 MET CE :methyl -120:sc= -4.96 (180deg=-11!) USER MOD Set 3.1: A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 50 TYR OH : rot 105:sc= 1.16 USER MOD Single : A 14 GLN : amide:sc= -0.0217 X(o=-0.022,f=-0.39) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 20 ASN : amide:sc= -0.535 K(o=-0.53,f=-7.6!) USER MOD Single : A 21 ASN : amide:sc= -0.334 K(o=-0.33,f=-1.4) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00973 USER MOD Single : A 41 THR OG1 : rot -18:sc= 0.178 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0494 USER MOD Single : A 46 SER OG : rot -123:sc= -0.37 USER MOD Single : A 56 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.31) USER MOD Single : A 64 GLN : amide:sc= -0.0554 X(o=-0.055,f=0) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc=-0.00992 X(o=-0.0099,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 -3.975 10.818 -0.151 1.00 0.00 N ATOM 150 CA TRP A 11 -2.998 10.801 0.932 1.00 0.00 C ATOM 151 C TRP A 11 -2.183 12.098 0.930 1.00 0.00 C ATOM 152 O TRP A 11 -2.031 12.744 -0.106 1.00 0.00 O ATOM 153 CB TRP A 11 -2.092 9.551 0.829 1.00 0.00 C ATOM 154 CG TRP A 11 -0.714 9.780 0.258 1.00 0.00 C ATOM 155 CD1 TRP A 11 0.469 9.390 0.819 1.00 0.00 C ATOM 156 CD2 TRP A 11 -0.374 10.461 -0.959 1.00 0.00 C ATOM 157 NE1 TRP A 11 1.520 9.778 0.026 1.00 0.00 N ATOM 158 CE2 TRP A 11 1.031 10.436 -1.070 1.00 0.00 C ATOM 159 CE3 TRP A 11 -1.115 11.081 -1.970 1.00 0.00 C ATOM 160 CZ2 TRP A 11 1.705 11.008 -2.146 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -0.443 11.653 -3.035 1.00 0.00 C ATOM 162 CH2 TRP A 11 0.954 11.611 -3.116 1.00 0.00 C ATOM 0 HA TRP A 11 -3.524 10.742 1.885 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.984 9.121 1.825 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -2.600 8.808 0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.564 8.854 1.752 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.506 9.604 0.222 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.193 11.113 -1.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.783 10.976 -2.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.006 12.140 -3.818 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.449 12.064 -3.962 1.00 0.00 H new ATOM 173 N ASP A 12 -1.688 12.488 2.097 1.00 0.00 N ATOM 174 CA ASP A 12 -0.892 13.703 2.211 1.00 0.00 C ATOM 175 C ASP A 12 0.597 13.390 2.065 1.00 0.00 C ATOM 176 O ASP A 12 1.093 12.423 2.645 1.00 0.00 O ATOM 177 CB ASP A 12 -1.148 14.392 3.553 1.00 0.00 C ATOM 178 CG ASP A 12 -2.592 14.279 4.003 1.00 0.00 C ATOM 179 OD1 ASP A 12 -2.945 13.248 4.612 1.00 0.00 O ATOM 180 OD2 ASP A 12 -3.370 15.222 3.746 1.00 0.00 O ATOM 0 H ASP A 12 -1.822 11.984 2.974 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.190 14.376 1.407 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.500 13.953 4.312 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.878 15.445 3.474 1.00 0.00 H new ATOM 185 N PRO A 13 1.336 14.207 1.293 1.00 0.00 N ATOM 186 CA PRO A 13 2.773 14.002 1.078 1.00 0.00 C ATOM 187 C PRO A 13 3.582 14.123 2.367 1.00 0.00 C ATOM 188 O PRO A 13 4.290 13.194 2.757 1.00 0.00 O ATOM 189 CB PRO A 13 3.170 15.121 0.107 1.00 0.00 C ATOM 190 CG PRO A 13 1.893 15.627 -0.471 1.00 0.00 C ATOM 191 CD PRO A 13 0.833 15.381 0.562 1.00 0.00 C ATOM 0 HA PRO A 13 2.974 13.000 0.700 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.707 15.916 0.624 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.831 14.745 -0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.967 16.689 -0.706 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.656 15.110 -1.401 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.706 16.240 1.220 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.136 15.184 0.104 1.00 0.00 H new ATOM 199 N GLN A 14 3.490 15.283 3.011 1.00 0.00 N ATOM 200 CA GLN A 14 4.244 15.545 4.233 1.00 0.00 C ATOM 201 C GLN A 14 3.561 14.943 5.458 1.00 0.00 C ATOM 202 O GLN A 14 4.229 14.503 6.394 1.00 0.00 O ATOM 203 CB GLN A 14 4.422 17.052 4.427 1.00 0.00 C ATOM 204 CG GLN A 14 5.058 17.749 3.235 1.00 0.00 C ATOM 205 CD GLN A 14 6.567 17.611 3.215 1.00 0.00 C ATOM 206 OE1 GLN A 14 7.235 17.822 4.228 1.00 0.00 O ATOM 207 NE2 GLN A 14 7.114 17.252 2.060 1.00 0.00 N ATOM 0 H GLN A 14 2.900 16.057 2.707 1.00 0.00 H new ATOM 0 HA GLN A 14 5.220 15.072 4.127 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.449 17.502 4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.037 17.226 5.310 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.647 17.334 2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.794 18.806 3.254 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.523 17.087 1.245 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.125 17.141 1.987 1.00 0.00 H new ATOM 216 N ASN A 15 2.233 14.935 5.457 1.00 0.00 N ATOM 217 CA ASN A 15 1.476 14.398 6.584 1.00 0.00 C ATOM 218 C ASN A 15 1.280 12.891 6.449 1.00 0.00 C ATOM 219 O ASN A 15 1.062 12.195 7.441 1.00 0.00 O ATOM 220 CB ASN A 15 0.119 15.096 6.697 1.00 0.00 C ATOM 221 CG ASN A 15 0.216 16.444 7.383 1.00 0.00 C ATOM 222 OD1 ASN A 15 0.705 16.547 8.509 1.00 0.00 O ATOM 223 ND2 ASN A 15 -0.254 17.487 6.709 1.00 0.00 N ATOM 0 H ASN A 15 1.659 15.292 4.693 1.00 0.00 H new ATOM 0 HA ASN A 15 2.049 14.587 7.492 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.302 15.228 5.700 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -0.569 14.458 7.252 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.218 18.419 7.122 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.651 17.356 5.778 1.00 0.00 H new ATOM 230 N GLY A 16 1.367 12.391 5.222 1.00 0.00 N ATOM 231 CA GLY A 16 1.204 10.967 4.990 1.00 0.00 C ATOM 232 C GLY A 16 -0.242 10.577 4.756 1.00 0.00 C ATOM 233 O GLY A 16 -1.033 11.375 4.257 1.00 0.00 O ATOM 0 H GLY A 16 1.547 12.945 4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.800 10.673 4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.591 10.416 5.847 1.00 0.00 H new ATOM 237 N PHE A 17 -0.589 9.349 5.126 1.00 0.00 N ATOM 238 CA PHE A 17 -1.947 8.852 4.945 1.00 0.00 C ATOM 239 C PHE A 17 -2.863 9.347 6.059 1.00 0.00 C ATOM 240 O PHE A 17 -2.453 9.449 7.215 1.00 0.00 O ATOM 241 CB PHE A 17 -1.945 7.322 4.916 1.00 0.00 C ATOM 242 CG PHE A 17 -2.442 6.740 3.624 1.00 0.00 C ATOM 243 CD1 PHE A 17 -3.648 7.151 3.080 1.00 0.00 C ATOM 244 CD2 PHE A 17 -1.702 5.779 2.955 1.00 0.00 C ATOM 245 CE1 PHE A 17 -4.106 6.613 1.892 1.00 0.00 C ATOM 246 CE2 PHE A 17 -2.154 5.238 1.767 1.00 0.00 C ATOM 247 CZ PHE A 17 -3.358 5.656 1.234 1.00 0.00 C ATOM 0 H PHE A 17 0.052 8.680 5.553 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.325 9.232 3.996 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.931 6.966 5.098 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.564 6.952 5.733 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.236 7.900 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.760 5.449 3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.048 6.941 1.478 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.567 4.489 1.256 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.714 5.236 0.305 1.00 0.00 H new ATOM 257 N ASP A 18 -4.106 9.654 5.703 1.00 0.00 N ATOM 258 CA ASP A 18 -5.082 10.138 6.673 1.00 0.00 C ATOM 259 C ASP A 18 -5.706 8.979 7.441 1.00 0.00 C ATOM 260 O ASP A 18 -6.905 8.721 7.332 1.00 0.00 O ATOM 261 CB ASP A 18 -6.175 10.942 5.970 1.00 0.00 C ATOM 262 CG ASP A 18 -6.660 12.112 6.804 1.00 0.00 C ATOM 263 OD1 ASP A 18 -5.848 12.671 7.571 1.00 0.00 O ATOM 264 OD2 ASP A 18 -7.852 12.468 6.691 1.00 0.00 O ATOM 0 H ASP A 18 -4.461 9.576 4.750 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.563 10.784 7.381 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.795 11.311 5.018 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -7.016 10.287 5.745 1.00 0.00 H new ATOM 269 N VAL A 19 -4.884 8.284 8.219 1.00 0.00 N ATOM 270 CA VAL A 19 -5.350 7.151 9.010 1.00 0.00 C ATOM 271 C VAL A 19 -6.521 7.545 9.904 1.00 0.00 C ATOM 272 O VAL A 19 -7.303 6.695 10.330 1.00 0.00 O ATOM 273 CB VAL A 19 -4.221 6.570 9.881 1.00 0.00 C ATOM 274 CG1 VAL A 19 -3.338 5.644 9.056 1.00 0.00 C ATOM 275 CG2 VAL A 19 -3.399 7.686 10.507 1.00 0.00 C ATOM 0 H VAL A 19 -3.889 8.486 8.319 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.680 6.389 8.304 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.669 5.988 10.686 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.545 5.241 9.686 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.939 4.825 8.661 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.897 6.202 8.230 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.606 7.255 11.119 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.958 8.298 9.720 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.043 8.306 11.131 1.00 0.00 H new ATOM 285 N ASN A 20 -6.645 8.840 10.175 1.00 0.00 N ATOM 286 CA ASN A 20 -7.726 9.343 11.012 1.00 0.00 C ATOM 287 C ASN A 20 -9.062 9.295 10.274 1.00 0.00 C ATOM 288 O ASN A 20 -10.124 9.310 10.897 1.00 0.00 O ATOM 289 CB ASN A 20 -7.425 10.776 11.453 1.00 0.00 C ATOM 290 CG ASN A 20 -7.189 11.705 10.279 1.00 0.00 C ATOM 291 OD1 ASN A 20 -8.056 11.872 9.420 1.00 0.00 O ATOM 292 ND2 ASN A 20 -6.011 12.314 10.235 1.00 0.00 N ATOM 0 H ASN A 20 -6.011 9.559 9.827 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.799 8.703 11.891 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.257 11.152 12.049 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -6.545 10.778 12.097 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.794 12.950 9.468 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.322 12.146 10.968 1.00 0.00 H new ATOM 299 N ASN A 21 -9.006 9.242 8.944 1.00 0.00 N ATOM 300 CA ASN A 21 -10.219 9.201 8.133 1.00 0.00 C ATOM 301 C ASN A 21 -10.147 8.104 7.073 1.00 0.00 C ATOM 302 O ASN A 21 -10.875 8.142 6.082 1.00 0.00 O ATOM 303 CB ASN A 21 -10.450 10.556 7.461 1.00 0.00 C ATOM 304 CG ASN A 21 -10.812 11.641 8.456 1.00 0.00 C ATOM 305 OD1 ASN A 21 -11.367 11.364 9.520 1.00 0.00 O ATOM 306 ND2 ASN A 21 -10.501 12.885 8.114 1.00 0.00 N ATOM 0 H ASN A 21 -8.138 9.227 8.409 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.054 8.977 8.797 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.550 10.848 6.920 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -11.248 10.462 6.724 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.722 13.657 8.743 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.041 13.069 7.222 1.00 0.00 H new ATOM 313 N LEU A 22 -9.275 7.123 7.289 1.00 0.00 N ATOM 314 CA LEU A 22 -9.130 6.012 6.353 1.00 0.00 C ATOM 315 C LEU A 22 -10.355 5.107 6.380 1.00 0.00 C ATOM 316 O LEU A 22 -11.126 5.114 7.340 1.00 0.00 O ATOM 317 CB LEU A 22 -7.875 5.197 6.667 1.00 0.00 C ATOM 318 CG LEU A 22 -6.571 5.777 6.116 1.00 0.00 C ATOM 319 CD1 LEU A 22 -5.402 4.864 6.452 1.00 0.00 C ATOM 320 CD2 LEU A 22 -6.675 5.976 4.613 1.00 0.00 C ATOM 0 H LEU A 22 -8.660 7.075 8.101 1.00 0.00 H new ATOM 0 HA LEU A 22 -9.034 6.436 5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.784 5.102 7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.004 4.191 6.268 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.397 6.747 6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.481 5.290 6.053 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.317 4.765 7.534 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.569 3.882 6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.740 6.389 4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.869 5.017 4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.491 6.664 4.393 1.00 0.00 H new ATOM 332 N ASP A 23 -10.533 4.336 5.311 1.00 0.00 N ATOM 333 CA ASP A 23 -11.668 3.428 5.206 1.00 0.00 C ATOM 334 C ASP A 23 -11.372 2.107 5.913 1.00 0.00 C ATOM 335 O ASP A 23 -10.272 1.567 5.801 1.00 0.00 O ATOM 336 CB ASP A 23 -12.002 3.166 3.736 1.00 0.00 C ATOM 337 CG ASP A 23 -13.390 2.584 3.554 1.00 0.00 C ATOM 338 OD1 ASP A 23 -13.576 1.386 3.856 1.00 0.00 O ATOM 339 OD2 ASP A 23 -14.292 3.326 3.111 1.00 0.00 O ATOM 0 H ASP A 23 -9.906 4.323 4.507 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.525 3.897 5.690 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.926 4.099 3.177 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.266 2.481 3.315 1.00 0.00 H new ATOM 344 N PRO A 24 -12.355 1.565 6.656 1.00 0.00 N ATOM 345 CA PRO A 24 -12.189 0.305 7.385 1.00 0.00 C ATOM 346 C PRO A 24 -11.761 -0.842 6.476 1.00 0.00 C ATOM 347 O PRO A 24 -11.251 -1.860 6.945 1.00 0.00 O ATOM 348 CB PRO A 24 -13.580 0.033 7.965 1.00 0.00 C ATOM 349 CG PRO A 24 -14.247 1.363 8.008 1.00 0.00 C ATOM 350 CD PRO A 24 -13.699 2.141 6.848 1.00 0.00 C ATOM 0 HA PRO A 24 -11.406 0.379 8.140 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -14.137 -0.668 7.343 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.513 -0.407 8.960 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -15.329 1.259 7.931 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -14.042 1.872 8.950 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -14.317 2.025 5.958 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -13.652 3.208 7.066 1.00 0.00 H new ATOM 358 N ASP A 25 -11.966 -0.671 5.174 1.00 0.00 N ATOM 359 CA ASP A 25 -11.605 -1.699 4.207 1.00 0.00 C ATOM 360 C ASP A 25 -10.115 -1.649 3.885 1.00 0.00 C ATOM 361 O ASP A 25 -9.400 -2.636 4.061 1.00 0.00 O ATOM 362 CB ASP A 25 -12.421 -1.530 2.924 1.00 0.00 C ATOM 363 CG ASP A 25 -13.913 -1.649 3.167 1.00 0.00 C ATOM 364 OD1 ASP A 25 -14.333 -2.637 3.805 1.00 0.00 O ATOM 365 OD2 ASP A 25 -14.661 -0.756 2.717 1.00 0.00 O ATOM 0 H ASP A 25 -12.379 0.168 4.766 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.829 -2.670 4.649 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.204 -0.557 2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.113 -2.283 2.199 1.00 0.00 H new ATOM 370 N LEU A 26 -9.649 -0.498 3.410 1.00 0.00 N ATOM 371 CA LEU A 26 -8.243 -0.334 3.058 1.00 0.00 C ATOM 372 C LEU A 26 -7.361 -0.337 4.301 1.00 0.00 C ATOM 373 O LEU A 26 -6.317 -0.987 4.328 1.00 0.00 O ATOM 374 CB LEU A 26 -8.033 0.960 2.268 1.00 0.00 C ATOM 375 CG LEU A 26 -8.326 2.250 3.036 1.00 0.00 C ATOM 376 CD1 LEU A 26 -7.075 2.743 3.751 1.00 0.00 C ATOM 377 CD2 LEU A 26 -8.858 3.315 2.089 1.00 0.00 C ATOM 0 H LEU A 26 -10.222 0.332 3.260 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.956 -1.179 2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.000 0.990 1.920 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.667 0.932 1.382 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.087 2.043 3.788 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.303 3.661 4.292 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.734 1.983 4.454 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.291 2.938 3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.063 4.229 2.647 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.116 3.520 1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.777 2.961 1.623 1.00 0.00 H new ATOM 389 N ARG A 27 -7.780 0.390 5.330 1.00 0.00 N ATOM 390 CA ARG A 27 -7.018 0.452 6.570 1.00 0.00 C ATOM 391 C ARG A 27 -6.773 -0.950 7.118 1.00 0.00 C ATOM 392 O ARG A 27 -5.737 -1.218 7.727 1.00 0.00 O ATOM 393 CB ARG A 27 -7.747 1.312 7.605 1.00 0.00 C ATOM 394 CG ARG A 27 -9.052 0.711 8.095 1.00 0.00 C ATOM 395 CD ARG A 27 -8.981 0.366 9.572 1.00 0.00 C ATOM 396 NE ARG A 27 -9.612 1.388 10.402 1.00 0.00 N ATOM 397 CZ ARG A 27 -9.900 1.218 11.688 1.00 0.00 C ATOM 398 NH1 ARG A 27 -9.618 0.070 12.289 1.00 0.00 N ATOM 399 NH2 ARG A 27 -10.473 2.198 12.375 1.00 0.00 N ATOM 0 H ARG A 27 -8.638 0.942 5.330 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.053 0.912 6.358 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.089 1.472 8.459 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.950 2.291 7.171 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.866 1.415 7.923 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.280 -0.187 7.520 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.469 -0.593 9.744 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.938 0.251 9.868 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.845 2.282 9.971 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.179 -0.686 11.764 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.840 -0.057 13.276 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.692 3.082 11.916 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.694 2.067 13.362 1.00 0.00 H new ATOM 413 N SER A 28 -7.731 -1.844 6.890 1.00 0.00 N ATOM 414 CA SER A 28 -7.610 -3.227 7.336 1.00 0.00 C ATOM 415 C SER A 28 -6.458 -3.928 6.623 1.00 0.00 C ATOM 416 O SER A 28 -5.740 -4.730 7.220 1.00 0.00 O ATOM 417 CB SER A 28 -8.916 -3.983 7.083 1.00 0.00 C ATOM 418 OG SER A 28 -8.761 -5.369 7.336 1.00 0.00 O ATOM 0 H SER A 28 -8.600 -1.634 6.399 1.00 0.00 H new ATOM 0 HA SER A 28 -7.403 -3.221 8.406 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.703 -3.580 7.721 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.233 -3.832 6.051 1.00 0.00 H new ATOM 0 HG SER A 28 -9.610 -5.829 7.168 1.00 0.00 H new ATOM 424 N LEU A 29 -6.290 -3.619 5.340 1.00 0.00 N ATOM 425 CA LEU A 29 -5.228 -4.219 4.541 1.00 0.00 C ATOM 426 C LEU A 29 -3.866 -3.974 5.182 1.00 0.00 C ATOM 427 O LEU A 29 -3.113 -4.914 5.441 1.00 0.00 O ATOM 428 CB LEU A 29 -5.254 -3.651 3.117 1.00 0.00 C ATOM 429 CG LEU A 29 -4.010 -3.937 2.272 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.998 -5.386 1.812 1.00 0.00 C ATOM 431 CD2 LEU A 29 -3.954 -2.997 1.079 1.00 0.00 C ATOM 0 H LEU A 29 -6.876 -2.956 4.832 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.397 -5.295 4.496 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.124 -4.054 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.391 -2.571 3.177 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.127 -3.767 2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.106 -5.570 1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.993 -6.044 2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.886 -5.585 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.064 -3.212 0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.842 -3.138 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.916 -1.966 1.430 1.00 0.00 H new ATOM 443 N PHE A 30 -3.558 -2.708 5.441 1.00 0.00 N ATOM 444 CA PHE A 30 -2.290 -2.343 6.060 1.00 0.00 C ATOM 445 C PHE A 30 -2.047 -3.166 7.321 1.00 0.00 C ATOM 446 O PHE A 30 -0.945 -3.666 7.547 1.00 0.00 O ATOM 447 CB PHE A 30 -2.276 -0.852 6.399 1.00 0.00 C ATOM 448 CG PHE A 30 -2.712 0.025 5.260 1.00 0.00 C ATOM 449 CD1 PHE A 30 -2.409 -0.316 3.952 1.00 0.00 C ATOM 450 CD2 PHE A 30 -3.426 1.188 5.499 1.00 0.00 C ATOM 451 CE1 PHE A 30 -2.810 0.488 2.902 1.00 0.00 C ATOM 452 CE2 PHE A 30 -3.829 1.996 4.453 1.00 0.00 C ATOM 453 CZ PHE A 30 -3.521 1.645 3.153 1.00 0.00 C ATOM 0 H PHE A 30 -4.169 -1.918 5.232 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.491 -2.554 5.349 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.929 -0.676 7.254 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.269 -0.566 6.703 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.853 -1.220 3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.670 1.466 6.514 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.568 0.212 1.886 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.384 2.901 4.652 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.836 2.275 2.334 1.00 0.00 H new ATOM 463 N SER A 31 -3.086 -3.304 8.139 1.00 0.00 N ATOM 464 CA SER A 31 -2.988 -4.073 9.373 1.00 0.00 C ATOM 465 C SER A 31 -2.655 -5.533 9.080 1.00 0.00 C ATOM 466 O SER A 31 -1.746 -6.106 9.681 1.00 0.00 O ATOM 467 CB SER A 31 -4.298 -3.985 10.159 1.00 0.00 C ATOM 468 OG SER A 31 -4.843 -2.679 10.097 1.00 0.00 O ATOM 0 H SER A 31 -4.004 -2.893 7.969 1.00 0.00 H new ATOM 0 HA SER A 31 -2.183 -3.649 9.973 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.015 -4.701 9.758 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.121 -4.260 11.199 1.00 0.00 H new ATOM 0 HG SER A 31 -5.680 -2.649 10.605 1.00 0.00 H new ATOM 474 N ARG A 32 -3.401 -6.131 8.156 1.00 0.00 N ATOM 475 CA ARG A 32 -3.189 -7.526 7.786 1.00 0.00 C ATOM 476 C ARG A 32 -1.756 -7.757 7.318 1.00 0.00 C ATOM 477 O ARG A 32 -1.180 -8.819 7.550 1.00 0.00 O ATOM 478 CB ARG A 32 -4.166 -7.935 6.682 1.00 0.00 C ATOM 479 CG ARG A 32 -5.599 -8.086 7.163 1.00 0.00 C ATOM 480 CD ARG A 32 -6.586 -7.509 6.161 1.00 0.00 C ATOM 481 NE ARG A 32 -7.350 -8.552 5.482 1.00 0.00 N ATOM 482 CZ ARG A 32 -8.257 -9.312 6.086 1.00 0.00 C ATOM 483 NH1 ARG A 32 -8.510 -9.147 7.377 1.00 0.00 N ATOM 484 NH2 ARG A 32 -8.911 -10.239 5.400 1.00 0.00 N ATOM 0 H ARG A 32 -4.158 -5.671 7.650 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.367 -8.139 8.670 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.135 -7.190 5.887 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.836 -8.879 6.248 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.820 -9.141 7.327 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.717 -7.583 8.123 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.271 -6.834 6.674 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.047 -6.915 5.422 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.178 -8.706 4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.008 -8.436 7.908 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.207 -9.731 7.839 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.718 -10.370 4.407 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.607 -10.822 5.865 1.00 0.00 H new ATOM 498 N ALA A 33 -1.185 -6.752 6.663 1.00 0.00 N ATOM 499 CA ALA A 33 0.180 -6.848 6.157 1.00 0.00 C ATOM 500 C ALA A 33 1.203 -6.578 7.259 1.00 0.00 C ATOM 501 O ALA A 33 2.373 -6.938 7.131 1.00 0.00 O ATOM 502 CB ALA A 33 0.381 -5.881 5.001 1.00 0.00 C ATOM 0 H ALA A 33 -1.645 -5.862 6.470 1.00 0.00 H new ATOM 0 HA ALA A 33 0.335 -7.866 5.800 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.404 -5.962 4.632 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.315 -6.124 4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.198 -4.862 5.343 1.00 0.00 H new ATOM 508 N GLY A 34 0.757 -5.946 8.342 1.00 0.00 N ATOM 509 CA GLY A 34 1.650 -5.644 9.445 1.00 0.00 C ATOM 510 C GLY A 34 2.134 -4.205 9.436 1.00 0.00 C ATOM 511 O GLY A 34 3.056 -3.851 10.171 1.00 0.00 O ATOM 0 H GLY A 34 -0.206 -5.638 8.474 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.137 -5.844 10.386 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.510 -6.312 9.403 1.00 0.00 H new ATOM 515 N ILE A 35 1.515 -3.371 8.604 1.00 0.00 N ATOM 516 CA ILE A 35 1.893 -1.968 8.510 1.00 0.00 C ATOM 517 C ILE A 35 1.165 -1.133 9.558 1.00 0.00 C ATOM 518 O ILE A 35 -0.063 -1.047 9.554 1.00 0.00 O ATOM 519 CB ILE A 35 1.592 -1.398 7.111 1.00 0.00 C ATOM 520 CG1 ILE A 35 2.217 -2.287 6.034 1.00 0.00 C ATOM 521 CG2 ILE A 35 2.109 0.028 6.996 1.00 0.00 C ATOM 522 CD1 ILE A 35 1.849 -1.881 4.623 1.00 0.00 C ATOM 0 H ILE A 35 0.750 -3.644 7.987 1.00 0.00 H new ATOM 0 HA ILE A 35 2.967 -1.915 8.690 1.00 0.00 H new ATOM 0 HB ILE A 35 0.512 -1.382 6.964 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.302 -2.262 6.139 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.904 -3.318 6.200 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.888 0.416 6.002 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.623 0.653 7.745 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.187 0.038 7.159 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.328 -2.556 3.914 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.767 -1.933 4.500 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.186 -0.861 4.438 1.00 0.00 H new ATOM 534 N SER A 36 1.930 -0.522 10.456 1.00 0.00 N ATOM 535 CA SER A 36 1.358 0.305 11.512 1.00 0.00 C ATOM 536 C SER A 36 1.161 1.739 11.033 1.00 0.00 C ATOM 537 O SER A 36 1.760 2.160 10.043 1.00 0.00 O ATOM 538 CB SER A 36 2.261 0.287 12.747 1.00 0.00 C ATOM 539 OG SER A 36 3.526 -0.277 12.447 1.00 0.00 O ATOM 0 H SER A 36 2.948 -0.584 10.474 1.00 0.00 H new ATOM 0 HA SER A 36 0.384 -0.108 11.776 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.392 1.303 13.120 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.783 -0.286 13.542 1.00 0.00 H new ATOM 0 HG SER A 36 4.084 -0.275 13.252 1.00 0.00 H new ATOM 545 N GLU A 37 0.318 2.485 11.739 1.00 0.00 N ATOM 546 CA GLU A 37 0.044 3.872 11.382 1.00 0.00 C ATOM 547 C GLU A 37 1.340 4.663 11.244 1.00 0.00 C ATOM 548 O GLU A 37 1.401 5.651 10.513 1.00 0.00 O ATOM 549 CB GLU A 37 -0.857 4.525 12.433 1.00 0.00 C ATOM 550 CG GLU A 37 -2.278 4.761 11.952 1.00 0.00 C ATOM 551 CD GLU A 37 -3.317 4.379 12.989 1.00 0.00 C ATOM 552 OE1 GLU A 37 -3.255 4.914 14.116 1.00 0.00 O ATOM 553 OE2 GLU A 37 -4.192 3.546 12.674 1.00 0.00 O ATOM 0 H GLU A 37 -0.187 2.153 12.561 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.470 3.879 10.421 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.883 3.893 13.321 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.421 5.478 12.733 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.399 5.813 11.692 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.450 4.186 11.042 1.00 0.00 H new ATOM 560 N ALA A 38 2.375 4.219 11.950 1.00 0.00 N ATOM 561 CA ALA A 38 3.672 4.883 11.903 1.00 0.00 C ATOM 562 C ALA A 38 4.173 4.996 10.468 1.00 0.00 C ATOM 563 O ALA A 38 4.688 6.038 10.060 1.00 0.00 O ATOM 564 CB ALA A 38 4.680 4.133 12.760 1.00 0.00 C ATOM 0 H ALA A 38 2.340 3.403 12.561 1.00 0.00 H new ATOM 0 HA ALA A 38 3.555 5.891 12.301 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.644 4.640 12.716 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.331 4.106 13.792 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.788 3.114 12.387 1.00 0.00 H new ATOM 570 N GLN A 39 4.020 3.918 9.706 1.00 0.00 N ATOM 571 CA GLN A 39 4.452 3.898 8.314 1.00 0.00 C ATOM 572 C GLN A 39 3.443 4.617 7.425 1.00 0.00 C ATOM 573 O GLN A 39 3.800 5.176 6.388 1.00 0.00 O ATOM 574 CB GLN A 39 4.636 2.456 7.837 1.00 0.00 C ATOM 575 CG GLN A 39 5.870 1.781 8.412 1.00 0.00 C ATOM 576 CD GLN A 39 5.536 0.528 9.196 1.00 0.00 C ATOM 577 OE1 GLN A 39 5.754 0.461 10.406 1.00 0.00 O ATOM 578 NE2 GLN A 39 5.004 -0.476 8.509 1.00 0.00 N ATOM 0 H GLN A 39 3.600 3.047 10.030 1.00 0.00 H new ATOM 0 HA GLN A 39 5.407 4.419 8.245 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.754 1.876 8.109 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.700 2.447 6.749 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.552 1.527 7.601 1.00 0.00 H new ATOM 0 HG3 GLN A 39 6.394 2.482 9.061 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.840 -0.378 7.507 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.759 -1.345 8.983 1.00 0.00 H new ATOM 587 N LEU A 40 2.182 4.601 7.842 1.00 0.00 N ATOM 588 CA LEU A 40 1.119 5.257 7.091 1.00 0.00 C ATOM 589 C LEU A 40 1.243 6.775 7.187 1.00 0.00 C ATOM 590 O LEU A 40 0.759 7.503 6.322 1.00 0.00 O ATOM 591 CB LEU A 40 -0.249 4.809 7.609 1.00 0.00 C ATOM 592 CG LEU A 40 -0.678 3.408 7.165 1.00 0.00 C ATOM 593 CD1 LEU A 40 -2.054 3.071 7.718 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.670 3.304 5.647 1.00 0.00 C ATOM 0 H LEU A 40 1.871 4.140 8.697 1.00 0.00 H new ATOM 0 HA LEU A 40 1.215 4.969 6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.237 4.842 8.698 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.000 5.526 7.277 1.00 0.00 H new ATOM 0 HG LEU A 40 0.036 2.687 7.562 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.342 2.072 7.392 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.026 3.104 8.807 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.781 3.796 7.352 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.977 2.302 5.349 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.362 4.035 5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.335 3.501 5.274 1.00 0.00 H new ATOM 606 N THR A 41 1.901 7.247 8.241 1.00 0.00 N ATOM 607 CA THR A 41 2.088 8.678 8.446 1.00 0.00 C ATOM 608 C THR A 41 3.464 9.143 7.966 1.00 0.00 C ATOM 609 O THR A 41 3.738 10.342 7.926 1.00 0.00 O ATOM 610 CB THR A 41 1.907 9.024 9.925 1.00 0.00 C ATOM 611 OG1 THR A 41 2.939 8.445 10.705 1.00 0.00 O ATOM 612 CG2 THR A 41 0.584 8.554 10.489 1.00 0.00 C ATOM 0 H THR A 41 2.313 6.659 8.966 1.00 0.00 H new ATOM 0 HA THR A 41 1.335 9.199 7.855 1.00 0.00 H new ATOM 0 HB THR A 41 1.939 10.112 9.975 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.371 7.728 10.195 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.518 8.830 11.541 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.233 9.022 9.939 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.512 7.471 10.393 1.00 0.00 H new ATOM 620 N ASP A 42 4.325 8.196 7.593 1.00 0.00 N ATOM 621 CA ASP A 42 5.661 8.529 7.112 1.00 0.00 C ATOM 622 C ASP A 42 5.623 8.918 5.638 1.00 0.00 C ATOM 623 O ASP A 42 5.169 8.148 4.796 1.00 0.00 O ATOM 624 CB ASP A 42 6.607 7.344 7.315 1.00 0.00 C ATOM 625 CG ASP A 42 8.065 7.761 7.325 1.00 0.00 C ATOM 626 OD1 ASP A 42 8.333 8.980 7.361 1.00 0.00 O ATOM 627 OD2 ASP A 42 8.938 6.868 7.299 1.00 0.00 O ATOM 0 H ASP A 42 4.120 7.197 7.615 1.00 0.00 H new ATOM 0 HA ASP A 42 6.028 9.380 7.686 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.367 6.849 8.256 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.446 6.615 6.521 1.00 0.00 H new ATOM 632 N ALA A 43 6.095 10.121 5.335 1.00 0.00 N ATOM 633 CA ALA A 43 6.099 10.617 3.964 1.00 0.00 C ATOM 634 C ALA A 43 6.712 9.602 3.002 1.00 0.00 C ATOM 635 O ALA A 43 6.253 9.453 1.869 1.00 0.00 O ATOM 636 CB ALA A 43 6.848 11.938 3.886 1.00 0.00 C ATOM 0 H ALA A 43 6.480 10.771 6.020 1.00 0.00 H new ATOM 0 HA ALA A 43 5.063 10.775 3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 43 6.844 12.298 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.361 12.671 4.529 1.00 0.00 H new ATOM 0 HB3 ALA A 43 7.877 11.793 4.216 1.00 0.00 H new ATOM 642 N GLU A 44 7.760 8.918 3.451 1.00 0.00 N ATOM 643 CA GLU A 44 8.449 7.940 2.616 1.00 0.00 C ATOM 644 C GLU A 44 7.624 6.667 2.441 1.00 0.00 C ATOM 645 O GLU A 44 7.284 6.289 1.320 1.00 0.00 O ATOM 646 CB GLU A 44 9.809 7.595 3.221 1.00 0.00 C ATOM 647 CG GLU A 44 10.566 6.536 2.438 1.00 0.00 C ATOM 648 CD GLU A 44 12.061 6.584 2.685 1.00 0.00 C ATOM 649 OE1 GLU A 44 12.636 7.692 2.634 1.00 0.00 O ATOM 650 OE2 GLU A 44 12.658 5.514 2.926 1.00 0.00 O ATOM 0 H GLU A 44 8.150 9.023 4.388 1.00 0.00 H new ATOM 0 HA GLU A 44 8.590 8.388 1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.415 8.500 3.274 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.666 7.247 4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.188 5.550 2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.373 6.670 1.374 1.00 0.00 H new ATOM 657 N THR A 45 7.314 6.004 3.550 1.00 0.00 N ATOM 658 CA THR A 45 6.552 4.760 3.508 1.00 0.00 C ATOM 659 C THR A 45 5.126 5.005 3.027 1.00 0.00 C ATOM 660 O THR A 45 4.551 4.184 2.317 1.00 0.00 O ATOM 661 CB THR A 45 6.532 4.103 4.889 1.00 0.00 C ATOM 662 OG1 THR A 45 7.687 4.459 5.629 1.00 0.00 O ATOM 663 CG2 THR A 45 6.470 2.592 4.833 1.00 0.00 C ATOM 0 H THR A 45 7.578 6.306 4.488 1.00 0.00 H new ATOM 0 HA THR A 45 7.041 4.090 2.801 1.00 0.00 H new ATOM 0 HB THR A 45 5.625 4.469 5.370 1.00 0.00 H new ATOM 0 HG1 THR A 45 7.656 4.031 6.510 1.00 0.00 H new ATOM 0 HG21 THR A 45 6.459 2.191 5.846 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.564 2.284 4.311 1.00 0.00 H new ATOM 0 HG23 THR A 45 7.342 2.211 4.302 1.00 0.00 H new ATOM 671 N SER A 46 4.559 6.140 3.411 1.00 0.00 N ATOM 672 CA SER A 46 3.205 6.483 3.002 1.00 0.00 C ATOM 673 C SER A 46 3.104 6.530 1.482 1.00 0.00 C ATOM 674 O SER A 46 2.143 6.032 0.898 1.00 0.00 O ATOM 675 CB SER A 46 2.794 7.832 3.595 1.00 0.00 C ATOM 676 OG SER A 46 2.781 7.784 5.011 1.00 0.00 O ATOM 0 H SER A 46 5.013 6.836 4.002 1.00 0.00 H new ATOM 0 HA SER A 46 2.529 5.714 3.375 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.485 8.606 3.261 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.805 8.108 3.228 1.00 0.00 H new ATOM 0 HG SER A 46 1.892 8.033 5.339 1.00 0.00 H new ATOM 682 N LYS A 47 4.120 7.111 0.849 1.00 0.00 N ATOM 683 CA LYS A 47 4.160 7.227 -0.604 1.00 0.00 C ATOM 684 C LYS A 47 4.127 5.856 -1.274 1.00 0.00 C ATOM 685 O LYS A 47 3.279 5.593 -2.126 1.00 0.00 O ATOM 686 CB LYS A 47 5.422 7.986 -1.032 1.00 0.00 C ATOM 687 CG LYS A 47 5.645 8.024 -2.538 1.00 0.00 C ATOM 688 CD LYS A 47 4.826 9.121 -3.198 1.00 0.00 C ATOM 689 CE LYS A 47 5.696 10.030 -4.051 1.00 0.00 C ATOM 690 NZ LYS A 47 5.013 10.434 -5.311 1.00 0.00 N ATOM 0 H LYS A 47 4.930 7.510 1.324 1.00 0.00 H new ATOM 0 HA LYS A 47 3.276 7.779 -0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.362 9.008 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.289 7.524 -0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.703 8.184 -2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.378 7.060 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.049 8.673 -3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.323 9.711 -2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.959 10.920 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.628 9.518 -4.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.641 11.053 -5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.784 9.587 -5.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.136 10.945 -5.082 1.00 0.00 H new ATOM 704 N LEU A 48 5.066 4.993 -0.899 1.00 0.00 N ATOM 705 CA LEU A 48 5.163 3.664 -1.495 1.00 0.00 C ATOM 706 C LEU A 48 3.931 2.820 -1.177 1.00 0.00 C ATOM 707 O LEU A 48 3.530 1.971 -1.973 1.00 0.00 O ATOM 708 CB LEU A 48 6.433 2.952 -1.012 1.00 0.00 C ATOM 709 CG LEU A 48 6.344 2.308 0.374 1.00 0.00 C ATOM 710 CD1 LEU A 48 5.637 0.963 0.295 1.00 0.00 C ATOM 711 CD2 LEU A 48 7.731 2.145 0.974 1.00 0.00 C ATOM 0 H LEU A 48 5.769 5.189 -0.187 1.00 0.00 H new ATOM 0 HA LEU A 48 5.216 3.788 -2.577 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.692 2.179 -1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.252 3.672 -1.007 1.00 0.00 H new ATOM 0 HG LEU A 48 5.762 2.964 1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.584 0.521 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.629 1.104 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.192 0.299 -0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.650 1.686 1.959 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.335 1.510 0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.204 3.122 1.067 1.00 0.00 H new ATOM 723 N ILE A 49 3.342 3.046 -0.007 1.00 0.00 N ATOM 724 CA ILE A 49 2.166 2.290 0.410 1.00 0.00 C ATOM 725 C ILE A 49 0.955 2.622 -0.466 1.00 0.00 C ATOM 726 O ILE A 49 0.435 1.754 -1.166 1.00 0.00 O ATOM 727 CB ILE A 49 1.834 2.540 1.901 1.00 0.00 C ATOM 728 CG1 ILE A 49 2.935 1.947 2.784 1.00 0.00 C ATOM 729 CG2 ILE A 49 0.483 1.941 2.281 1.00 0.00 C ATOM 730 CD1 ILE A 49 2.985 2.544 4.172 1.00 0.00 C ATOM 0 H ILE A 49 3.658 3.744 0.667 1.00 0.00 H new ATOM 0 HA ILE A 49 2.401 1.233 0.286 1.00 0.00 H new ATOM 0 HB ILE A 49 1.779 3.617 2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.783 0.871 2.866 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.899 2.097 2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.282 2.135 3.335 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.300 2.394 1.673 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.500 0.865 2.107 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.789 2.076 4.741 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.168 3.616 4.101 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.035 2.371 4.677 1.00 0.00 H new ATOM 742 N TYR A 50 0.501 3.872 -0.423 1.00 0.00 N ATOM 743 CA TYR A 50 -0.661 4.274 -1.210 1.00 0.00 C ATOM 744 C TYR A 50 -0.470 3.883 -2.676 1.00 0.00 C ATOM 745 O TYR A 50 -1.419 3.491 -3.355 1.00 0.00 O ATOM 746 CB TYR A 50 -0.935 5.783 -1.057 1.00 0.00 C ATOM 747 CG TYR A 50 -0.265 6.676 -2.084 1.00 0.00 C ATOM 748 CD1 TYR A 50 -0.912 6.998 -3.271 1.00 0.00 C ATOM 749 CD2 TYR A 50 0.992 7.218 -1.857 1.00 0.00 C ATOM 750 CE1 TYR A 50 -0.318 7.820 -4.208 1.00 0.00 C ATOM 751 CE2 TYR A 50 1.593 8.041 -2.789 1.00 0.00 C ATOM 752 CZ TYR A 50 0.935 8.339 -3.963 1.00 0.00 C ATOM 753 OH TYR A 50 1.532 9.158 -4.893 1.00 0.00 O ATOM 0 H TYR A 50 0.914 4.615 0.141 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.537 3.746 -0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.012 5.946 -1.107 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.611 6.094 -0.064 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.897 6.598 -3.464 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.509 6.992 -0.936 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -0.833 8.055 -5.128 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.575 8.449 -2.599 1.00 0.00 H new ATOM 0 HH TYR A 50 1.499 10.086 -4.581 1.00 0.00 H new ATOM 763 N ASP A 51 0.771 3.978 -3.147 1.00 0.00 N ATOM 764 CA ASP A 51 1.098 3.607 -4.518 1.00 0.00 C ATOM 765 C ASP A 51 0.668 2.173 -4.799 1.00 0.00 C ATOM 766 O ASP A 51 0.278 1.838 -5.916 1.00 0.00 O ATOM 767 CB ASP A 51 2.599 3.763 -4.769 1.00 0.00 C ATOM 768 CG ASP A 51 2.968 5.162 -5.222 1.00 0.00 C ATOM 769 OD1 ASP A 51 2.240 5.723 -6.068 1.00 0.00 O ATOM 770 OD2 ASP A 51 3.984 5.696 -4.731 1.00 0.00 O ATOM 0 H ASP A 51 1.565 4.309 -2.599 1.00 0.00 H new ATOM 0 HA ASP A 51 0.558 4.272 -5.192 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.144 3.524 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.915 3.044 -5.525 1.00 0.00 H new ATOM 775 N PHE A 52 0.735 1.330 -3.772 1.00 0.00 N ATOM 776 CA PHE A 52 0.329 -0.062 -3.905 1.00 0.00 C ATOM 777 C PHE A 52 -1.163 -0.148 -4.200 1.00 0.00 C ATOM 778 O PHE A 52 -1.598 -0.941 -5.035 1.00 0.00 O ATOM 779 CB PHE A 52 0.661 -0.841 -2.629 1.00 0.00 C ATOM 780 CG PHE A 52 0.122 -2.242 -2.620 1.00 0.00 C ATOM 781 CD1 PHE A 52 0.825 -3.274 -3.222 1.00 0.00 C ATOM 782 CD2 PHE A 52 -1.087 -2.529 -2.006 1.00 0.00 C ATOM 783 CE1 PHE A 52 0.331 -4.564 -3.214 1.00 0.00 C ATOM 784 CE2 PHE A 52 -1.586 -3.818 -1.995 1.00 0.00 C ATOM 785 CZ PHE A 52 -0.876 -4.836 -2.600 1.00 0.00 C ATOM 0 H PHE A 52 1.066 1.587 -2.842 1.00 0.00 H new ATOM 0 HA PHE A 52 0.878 -0.506 -4.735 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.744 -0.877 -2.507 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.261 -0.302 -1.770 1.00 0.00 H new ATOM 0 HD1 PHE A 52 1.770 -3.067 -3.703 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.646 -1.736 -1.531 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.888 -5.359 -3.687 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.530 -4.029 -1.514 1.00 0.00 H new ATOM 0 HZ PHE A 52 -1.264 -5.844 -2.593 1.00 0.00 H new ATOM 795 N ILE A 53 -1.942 0.689 -3.520 1.00 0.00 N ATOM 796 CA ILE A 53 -3.381 0.734 -3.737 1.00 0.00 C ATOM 797 C ILE A 53 -3.684 0.998 -5.208 1.00 0.00 C ATOM 798 O ILE A 53 -4.714 0.573 -5.731 1.00 0.00 O ATOM 799 CB ILE A 53 -4.048 1.823 -2.872 1.00 0.00 C ATOM 800 CG1 ILE A 53 -3.784 1.554 -1.389 1.00 0.00 C ATOM 801 CG2 ILE A 53 -5.544 1.887 -3.145 1.00 0.00 C ATOM 802 CD1 ILE A 53 -4.528 2.490 -0.463 1.00 0.00 C ATOM 0 H ILE A 53 -1.600 1.343 -2.816 1.00 0.00 H new ATOM 0 HA ILE A 53 -3.789 -0.234 -3.446 1.00 0.00 H new ATOM 0 HB ILE A 53 -3.614 2.788 -3.135 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -4.067 0.527 -1.158 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -2.714 1.641 -1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -5.994 2.662 -2.524 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -5.712 2.121 -4.196 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -5.998 0.924 -2.910 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -4.293 2.241 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -4.227 3.518 -0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.601 2.387 -0.627 1.00 0.00 H new ATOM 814 N GLU A 54 -2.763 1.688 -5.874 1.00 0.00 N ATOM 815 CA GLU A 54 -2.913 1.996 -7.289 1.00 0.00 C ATOM 816 C GLU A 54 -2.739 0.738 -8.133 1.00 0.00 C ATOM 817 O GLU A 54 -3.419 0.558 -9.143 1.00 0.00 O ATOM 818 CB GLU A 54 -1.895 3.057 -7.711 1.00 0.00 C ATOM 819 CG GLU A 54 -2.019 3.475 -9.166 1.00 0.00 C ATOM 820 CD GLU A 54 -2.689 4.825 -9.330 1.00 0.00 C ATOM 821 OE1 GLU A 54 -2.385 5.738 -8.534 1.00 0.00 O ATOM 822 OE2 GLU A 54 -3.518 4.968 -10.252 1.00 0.00 O ATOM 0 H GLU A 54 -1.904 2.044 -5.454 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.918 2.386 -7.451 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.015 3.936 -7.078 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.890 2.674 -7.536 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.027 3.509 -9.616 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.590 2.722 -9.709 1.00 0.00 H new ATOM 829 N ASP A 55 -1.834 -0.136 -7.703 1.00 0.00 N ATOM 830 CA ASP A 55 -1.586 -1.387 -8.412 1.00 0.00 C ATOM 831 C ASP A 55 -2.737 -2.368 -8.189 1.00 0.00 C ATOM 832 O ASP A 55 -2.990 -3.246 -9.014 1.00 0.00 O ATOM 833 CB ASP A 55 -0.249 -2.003 -7.966 1.00 0.00 C ATOM 834 CG ASP A 55 -0.337 -2.752 -6.646 1.00 0.00 C ATOM 835 OD1 ASP A 55 -1.111 -3.729 -6.567 1.00 0.00 O ATOM 836 OD2 ASP A 55 0.378 -2.370 -5.698 1.00 0.00 O ATOM 0 H ASP A 55 -1.262 -0.002 -6.869 1.00 0.00 H new ATOM 0 HA ASP A 55 -1.524 -1.173 -9.479 1.00 0.00 H new ATOM 0 HB2 ASP A 55 0.103 -2.686 -8.739 1.00 0.00 H new ATOM 0 HB3 ASP A 55 0.495 -1.211 -7.877 1.00 0.00 H new ATOM 841 N GLN A 56 -3.431 -2.206 -7.065 1.00 0.00 N ATOM 842 CA GLN A 56 -4.554 -3.071 -6.721 1.00 0.00 C ATOM 843 C GLN A 56 -5.859 -2.573 -7.340 1.00 0.00 C ATOM 844 O GLN A 56 -6.939 -3.039 -6.979 1.00 0.00 O ATOM 845 CB GLN A 56 -4.705 -3.151 -5.202 1.00 0.00 C ATOM 846 CG GLN A 56 -3.650 -4.015 -4.531 1.00 0.00 C ATOM 847 CD GLN A 56 -3.618 -5.428 -5.080 1.00 0.00 C ATOM 848 OE1 GLN A 56 -4.655 -6.077 -5.217 1.00 0.00 O ATOM 849 NE2 GLN A 56 -2.423 -5.913 -5.397 1.00 0.00 N ATOM 0 H GLN A 56 -3.234 -1.481 -6.376 1.00 0.00 H new ATOM 0 HA GLN A 56 -4.345 -4.062 -7.124 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -4.656 -2.144 -4.787 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -5.692 -3.547 -4.964 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -2.671 -3.555 -4.664 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -3.843 -4.050 -3.459 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -1.589 -5.340 -5.267 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -2.339 -6.858 -5.770 1.00 0.00 H new ATOM 858 N GLY A 57 -5.759 -1.629 -8.274 1.00 0.00 N ATOM 859 CA GLY A 57 -6.946 -1.094 -8.910 1.00 0.00 C ATOM 860 C GLY A 57 -7.390 0.224 -8.302 1.00 0.00 C ATOM 861 O GLY A 57 -8.514 0.671 -8.529 1.00 0.00 O ATOM 0 H GLY A 57 -4.879 -1.228 -8.599 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.752 -0.952 -9.973 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.756 -1.819 -8.828 1.00 0.00 H new ATOM 865 N GLY A 58 -6.506 0.849 -7.527 1.00 0.00 N ATOM 866 CA GLY A 58 -6.831 2.119 -6.907 1.00 0.00 C ATOM 867 C GLY A 58 -7.634 1.961 -5.632 1.00 0.00 C ATOM 868 O GLY A 58 -8.093 0.866 -5.307 1.00 0.00 O ATOM 0 H GLY A 58 -5.572 0.497 -7.319 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.909 2.657 -6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.395 2.729 -7.613 1.00 0.00 H new ATOM 872 N LEU A 59 -7.802 3.063 -4.909 1.00 0.00 N ATOM 873 CA LEU A 59 -8.552 3.061 -3.659 1.00 0.00 C ATOM 874 C LEU A 59 -9.900 2.361 -3.827 1.00 0.00 C ATOM 875 O LEU A 59 -10.363 1.662 -2.926 1.00 0.00 O ATOM 876 CB LEU A 59 -8.758 4.503 -3.179 1.00 0.00 C ATOM 877 CG LEU A 59 -9.851 4.702 -2.125 1.00 0.00 C ATOM 878 CD1 LEU A 59 -9.488 3.978 -0.838 1.00 0.00 C ATOM 879 CD2 LEU A 59 -10.074 6.184 -1.866 1.00 0.00 C ATOM 0 H LEU A 59 -7.426 3.975 -5.170 1.00 0.00 H new ATOM 0 HA LEU A 59 -7.980 2.510 -2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -7.815 4.869 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -8.995 5.124 -4.043 1.00 0.00 H new ATOM 0 HG LEU A 59 -10.781 4.277 -2.504 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.276 4.130 -0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -9.380 2.912 -1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -8.548 4.372 -0.452 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -10.854 6.309 -1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.148 6.634 -1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.380 6.673 -2.791 1.00 0.00 H new ATOM 891 N GLU A 60 -10.528 2.566 -4.979 1.00 0.00 N ATOM 892 CA GLU A 60 -11.830 1.972 -5.256 1.00 0.00 C ATOM 893 C GLU A 60 -11.743 0.450 -5.320 1.00 0.00 C ATOM 894 O GLU A 60 -12.667 -0.251 -4.910 1.00 0.00 O ATOM 895 CB GLU A 60 -12.388 2.516 -6.572 1.00 0.00 C ATOM 896 CG GLU A 60 -12.394 4.033 -6.650 1.00 0.00 C ATOM 897 CD GLU A 60 -12.467 4.541 -8.076 1.00 0.00 C ATOM 898 OE1 GLU A 60 -12.469 3.705 -9.005 1.00 0.00 O ATOM 899 OE2 GLU A 60 -12.521 5.774 -8.266 1.00 0.00 O ATOM 0 H GLU A 60 -10.156 3.139 -5.736 1.00 0.00 H new ATOM 0 HA GLU A 60 -12.501 2.240 -4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -11.797 2.121 -7.398 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -13.406 2.150 -6.704 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -13.243 4.419 -6.086 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -11.493 4.421 -6.175 1.00 0.00 H new ATOM 906 N ALA A 61 -10.632 -0.055 -5.845 1.00 0.00 N ATOM 907 CA ALA A 61 -10.436 -1.495 -5.979 1.00 0.00 C ATOM 908 C ALA A 61 -10.163 -2.154 -4.631 1.00 0.00 C ATOM 909 O ALA A 61 -10.587 -3.283 -4.387 1.00 0.00 O ATOM 910 CB ALA A 61 -9.300 -1.784 -6.944 1.00 0.00 C ATOM 0 H ALA A 61 -9.854 0.510 -6.185 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.359 -1.919 -6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.165 -2.862 -7.034 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.538 -1.365 -7.922 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -8.381 -1.333 -6.570 1.00 0.00 H new ATOM 916 N VAL A 62 -9.445 -1.452 -3.760 1.00 0.00 N ATOM 917 CA VAL A 62 -9.115 -1.989 -2.445 1.00 0.00 C ATOM 918 C VAL A 62 -10.372 -2.175 -1.607 1.00 0.00 C ATOM 919 O VAL A 62 -10.734 -3.298 -1.258 1.00 0.00 O ATOM 920 CB VAL A 62 -8.127 -1.080 -1.695 1.00 0.00 C ATOM 921 CG1 VAL A 62 -7.683 -1.732 -0.394 1.00 0.00 C ATOM 922 CG2 VAL A 62 -6.931 -0.763 -2.579 1.00 0.00 C ATOM 0 H VAL A 62 -9.083 -0.516 -3.939 1.00 0.00 H new ATOM 0 HA VAL A 62 -8.641 -2.958 -2.603 1.00 0.00 H new ATOM 0 HB VAL A 62 -8.630 -0.145 -1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -6.984 -1.074 0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.552 -1.908 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -7.194 -2.682 -0.611 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -6.239 -0.119 -2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -6.426 -1.689 -2.854 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -7.270 -0.254 -3.481 1.00 0.00 H new ATOM 932 N ARG A 63 -11.054 -1.077 -1.305 1.00 0.00 N ATOM 933 CA ARG A 63 -12.296 -1.150 -0.543 1.00 0.00 C ATOM 934 C ARG A 63 -13.251 -2.151 -1.189 1.00 0.00 C ATOM 935 O ARG A 63 -13.960 -2.885 -0.503 1.00 0.00 O ATOM 936 CB ARG A 63 -12.959 0.227 -0.453 1.00 0.00 C ATOM 937 CG ARG A 63 -12.785 1.075 -1.702 1.00 0.00 C ATOM 938 CD ARG A 63 -14.113 1.632 -2.189 1.00 0.00 C ATOM 939 NE ARG A 63 -14.910 2.183 -1.097 1.00 0.00 N ATOM 940 CZ ARG A 63 -16.206 2.462 -1.200 1.00 0.00 C ATOM 941 NH1 ARG A 63 -16.845 2.242 -2.341 1.00 0.00 N ATOM 942 NH2 ARG A 63 -16.863 2.960 -0.162 1.00 0.00 N ATOM 0 H ARG A 63 -10.772 -0.134 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 63 -12.060 -1.485 0.467 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -14.024 0.095 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -12.545 0.764 0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.100 1.897 -1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -12.331 0.474 -2.490 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -13.930 2.409 -2.931 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -14.677 0.842 -2.686 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.447 2.364 -0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -16.342 1.858 -3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -17.839 2.457 -2.418 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.374 3.130 0.717 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -17.857 3.174 -0.242 1.00 0.00 H new ATOM 956 N GLN A 64 -13.250 -2.174 -2.519 1.00 0.00 N ATOM 957 CA GLN A 64 -14.100 -3.085 -3.276 1.00 0.00 C ATOM 958 C GLN A 64 -13.742 -4.543 -3.002 1.00 0.00 C ATOM 959 O GLN A 64 -14.612 -5.354 -2.687 1.00 0.00 O ATOM 960 CB GLN A 64 -13.982 -2.795 -4.773 1.00 0.00 C ATOM 961 CG GLN A 64 -14.999 -1.784 -5.277 1.00 0.00 C ATOM 962 CD GLN A 64 -14.991 -1.653 -6.787 1.00 0.00 C ATOM 963 OE1 GLN A 64 -15.354 -2.584 -7.505 1.00 0.00 O ATOM 964 NE2 GLN A 64 -14.576 -0.491 -7.277 1.00 0.00 N ATOM 0 H GLN A 64 -12.666 -1.568 -3.096 1.00 0.00 H new ATOM 0 HA GLN A 64 -15.129 -2.923 -2.954 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.979 -2.426 -4.985 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -14.103 -3.726 -5.326 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -15.995 -2.080 -4.947 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -14.791 -0.812 -4.830 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.284 0.254 -6.645 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -14.549 -0.343 -8.286 1.00 0.00 H new ATOM 973 N GLU A 65 -12.460 -4.880 -3.145 1.00 0.00 N ATOM 974 CA GLU A 65 -12.011 -6.254 -2.935 1.00 0.00 C ATOM 975 C GLU A 65 -12.097 -6.638 -1.459 1.00 0.00 C ATOM 976 O GLU A 65 -12.420 -7.776 -1.122 1.00 0.00 O ATOM 977 CB GLU A 65 -10.582 -6.448 -3.469 1.00 0.00 C ATOM 978 CG GLU A 65 -9.485 -5.991 -2.525 1.00 0.00 C ATOM 979 CD GLU A 65 -9.212 -6.995 -1.422 1.00 0.00 C ATOM 980 OE1 GLU A 65 -8.718 -8.098 -1.733 1.00 0.00 O ATOM 981 OE2 GLU A 65 -9.495 -6.678 -0.248 1.00 0.00 O ATOM 0 H GLU A 65 -11.721 -4.226 -3.403 1.00 0.00 H new ATOM 0 HA GLU A 65 -12.675 -6.915 -3.493 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -10.433 -7.504 -3.693 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.483 -5.905 -4.409 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -8.570 -5.821 -3.092 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -9.767 -5.036 -2.081 1.00 0.00 H new ATOM 988 N MET A 66 -11.807 -5.680 -0.585 1.00 0.00 N ATOM 989 CA MET A 66 -11.860 -5.918 0.852 1.00 0.00 C ATOM 990 C MET A 66 -13.295 -6.173 1.301 1.00 0.00 C ATOM 991 O MET A 66 -13.536 -6.875 2.283 1.00 0.00 O ATOM 992 CB MET A 66 -11.280 -4.721 1.609 1.00 0.00 C ATOM 993 CG MET A 66 -9.763 -4.737 1.706 1.00 0.00 C ATOM 994 SD MET A 66 -9.136 -6.206 2.543 1.00 0.00 S ATOM 995 CE MET A 66 -7.889 -5.484 3.607 1.00 0.00 C ATOM 0 H MET A 66 -11.533 -4.733 -0.847 1.00 0.00 H new ATOM 0 HA MET A 66 -11.263 -6.802 1.076 1.00 0.00 H new ATOM 0 HB2 MET A 66 -11.594 -3.802 1.114 1.00 0.00 H new ATOM 0 HB3 MET A 66 -11.700 -4.700 2.615 1.00 0.00 H new ATOM 0 HG2 MET A 66 -9.338 -4.686 0.704 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.428 -3.848 2.240 1.00 0.00 H new ATOM 0 HE1 MET A 66 -6.915 -5.909 3.366 1.00 0.00 H new ATOM 0 HE2 MET A 66 -7.862 -4.405 3.455 1.00 0.00 H new ATOM 0 HE3 MET A 66 -8.131 -5.698 4.648 1.00 0.00 H new ATOM 1200 N VAL A 82 -2.922 -8.731 0.339 1.00 0.00 N ATOM 1201 CA VAL A 82 -2.094 -8.361 1.482 1.00 0.00 C ATOM 1202 C VAL A 82 -0.674 -8.890 1.322 1.00 0.00 C ATOM 1203 O VAL A 82 0.277 -8.317 1.852 1.00 0.00 O ATOM 1204 CB VAL A 82 -2.679 -8.894 2.802 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -1.993 -8.244 3.992 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -4.180 -8.665 2.853 1.00 0.00 C ATOM 0 HA VAL A 82 -2.076 -7.272 1.517 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.497 -9.968 2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -2.420 -8.634 4.916 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -0.926 -8.467 3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -2.140 -7.165 3.952 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -4.575 -9.049 3.794 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -4.388 -7.597 2.781 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -4.656 -9.184 2.021 1.00 0.00 H new ATOM 1216 N GLY A 83 -0.537 -9.987 0.584 1.00 0.00 N ATOM 1217 CA GLY A 83 0.771 -10.573 0.368 1.00 0.00 C ATOM 1218 C GLY A 83 1.649 -9.708 -0.513 1.00 0.00 C ATOM 1219 O GLY A 83 2.842 -9.552 -0.249 1.00 0.00 O ATOM 0 H GLY A 83 -1.308 -10.479 0.133 1.00 0.00 H new ATOM 0 HA2 GLY A 83 1.262 -10.725 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.656 -11.555 -0.090 1.00 0.00 H new ATOM 1223 N ALA A 84 1.059 -9.140 -1.559 1.00 0.00 N ATOM 1224 CA ALA A 84 1.794 -8.274 -2.472 1.00 0.00 C ATOM 1225 C ALA A 84 2.275 -7.017 -1.756 1.00 0.00 C ATOM 1226 O ALA A 84 3.389 -6.548 -1.986 1.00 0.00 O ATOM 1227 CB ALA A 84 0.928 -7.908 -3.667 1.00 0.00 C ATOM 0 H ALA A 84 0.074 -9.264 -1.795 1.00 0.00 H new ATOM 0 HA ALA A 84 2.669 -8.817 -2.830 1.00 0.00 H new ATOM 0 HB1 ALA A 84 1.491 -7.261 -4.340 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.636 -8.815 -4.196 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.036 -7.385 -3.323 1.00 0.00 H new ATOM 1233 N LEU A 85 1.427 -6.480 -0.885 1.00 0.00 N ATOM 1234 CA LEU A 85 1.771 -5.288 -0.120 1.00 0.00 C ATOM 1235 C LEU A 85 2.943 -5.574 0.808 1.00 0.00 C ATOM 1236 O LEU A 85 3.851 -4.755 0.950 1.00 0.00 O ATOM 1237 CB LEU A 85 0.565 -4.808 0.692 1.00 0.00 C ATOM 1238 CG LEU A 85 0.869 -3.716 1.720 1.00 0.00 C ATOM 1239 CD1 LEU A 85 1.718 -2.617 1.099 1.00 0.00 C ATOM 1240 CD2 LEU A 85 -0.422 -3.141 2.283 1.00 0.00 C ATOM 0 H LEU A 85 0.497 -6.852 -0.692 1.00 0.00 H new ATOM 0 HA LEU A 85 2.059 -4.502 -0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -0.193 -4.436 0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 85 0.132 -5.663 1.211 1.00 0.00 H new ATOM 0 HG LEU A 85 1.433 -4.162 2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.923 -1.850 1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 85 2.658 -3.040 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 85 1.182 -2.173 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.187 -2.366 3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -1.012 -2.711 1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.993 -3.934 2.767 1.00 0.00 H new ATOM 1252 N MET A 86 2.923 -6.750 1.428 1.00 0.00 N ATOM 1253 CA MET A 86 3.999 -7.154 2.322 1.00 0.00 C ATOM 1254 C MET A 86 5.341 -7.041 1.613 1.00 0.00 C ATOM 1255 O MET A 86 6.318 -6.554 2.183 1.00 0.00 O ATOM 1256 CB MET A 86 3.780 -8.589 2.805 1.00 0.00 C ATOM 1257 CG MET A 86 2.914 -8.686 4.051 1.00 0.00 C ATOM 1258 SD MET A 86 3.810 -9.340 5.471 1.00 0.00 S ATOM 1259 CE MET A 86 2.606 -10.491 6.129 1.00 0.00 C ATOM 0 H MET A 86 2.176 -7.437 1.327 1.00 0.00 H new ATOM 0 HA MET A 86 3.999 -6.490 3.187 1.00 0.00 H new ATOM 0 HB2 MET A 86 3.317 -9.166 2.005 1.00 0.00 H new ATOM 0 HB3 MET A 86 4.748 -9.047 3.009 1.00 0.00 H new ATOM 0 HG2 MET A 86 2.525 -7.698 4.296 1.00 0.00 H new ATOM 0 HG3 MET A 86 2.055 -9.324 3.843 1.00 0.00 H new ATOM 0 HE1 MET A 86 3.014 -10.978 7.015 1.00 0.00 H new ATOM 0 HE2 MET A 86 1.697 -9.953 6.397 1.00 0.00 H new ATOM 0 HE3 MET A 86 2.373 -11.244 5.376 1.00 0.00 H new ATOM 1269 N HIS A 87 5.374 -7.475 0.357 1.00 0.00 N ATOM 1270 CA HIS A 87 6.586 -7.400 -0.447 1.00 0.00 C ATOM 1271 C HIS A 87 6.991 -5.949 -0.664 1.00 0.00 C ATOM 1272 O HIS A 87 8.161 -5.592 -0.531 1.00 0.00 O ATOM 1273 CB HIS A 87 6.371 -8.085 -1.796 1.00 0.00 C ATOM 1274 CG HIS A 87 7.497 -8.989 -2.194 1.00 0.00 C ATOM 1275 ND1 HIS A 87 8.822 -8.693 -1.950 1.00 0.00 N ATOM 1276 CD2 HIS A 87 7.491 -10.188 -2.825 1.00 0.00 C ATOM 1277 CE1 HIS A 87 9.582 -9.670 -2.413 1.00 0.00 C ATOM 1278 NE2 HIS A 87 8.798 -10.588 -2.948 1.00 0.00 N ATOM 0 H HIS A 87 4.573 -7.883 -0.126 1.00 0.00 H new ATOM 0 HA HIS A 87 7.385 -7.913 0.088 1.00 0.00 H new ATOM 0 HB2 HIS A 87 5.448 -8.663 -1.758 1.00 0.00 H new ATOM 0 HB3 HIS A 87 6.238 -7.323 -2.564 1.00 0.00 H new ATOM 0 HD2 HIS A 87 6.620 -10.728 -3.167 1.00 0.00 H new ATOM 0 HE1 HIS A 87 10.660 -9.711 -2.362 1.00 0.00 H new ATOM 0 HE2 HIS A 87 9.113 -11.455 -3.383 1.00 0.00 H new ATOM 1287 N VAL A 88 6.011 -5.114 -0.995 1.00 0.00 N ATOM 1288 CA VAL A 88 6.263 -3.696 -1.211 1.00 0.00 C ATOM 1289 C VAL A 88 7.003 -3.097 -0.022 1.00 0.00 C ATOM 1290 O VAL A 88 7.924 -2.298 -0.186 1.00 0.00 O ATOM 1291 CB VAL A 88 4.953 -2.918 -1.432 1.00 0.00 C ATOM 1292 CG1 VAL A 88 5.244 -1.459 -1.748 1.00 0.00 C ATOM 1293 CG2 VAL A 88 4.130 -3.559 -2.538 1.00 0.00 C ATOM 0 H VAL A 88 5.038 -5.395 -1.119 1.00 0.00 H new ATOM 0 HA VAL A 88 6.877 -3.610 -2.107 1.00 0.00 H new ATOM 0 HB VAL A 88 4.371 -2.956 -0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 88 4.306 -0.926 -1.901 1.00 0.00 H new ATOM 0 HG12 VAL A 88 5.786 -1.008 -0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 88 5.849 -1.396 -2.653 1.00 0.00 H new ATOM 0 HG21 VAL A 88 3.208 -2.995 -2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 88 4.703 -3.557 -3.466 1.00 0.00 H new ATOM 0 HG23 VAL A 88 3.888 -4.586 -2.263 1.00 0.00 H new ATOM 1303 N MET A 89 6.585 -3.489 1.177 1.00 0.00 N ATOM 1304 CA MET A 89 7.212 -3.008 2.403 1.00 0.00 C ATOM 1305 C MET A 89 8.655 -3.492 2.499 1.00 0.00 C ATOM 1306 O MET A 89 9.520 -2.799 3.035 1.00 0.00 O ATOM 1307 CB MET A 89 6.420 -3.478 3.625 1.00 0.00 C ATOM 1308 CG MET A 89 4.971 -3.021 3.623 1.00 0.00 C ATOM 1309 SD MET A 89 4.808 -1.226 3.669 1.00 0.00 S ATOM 1310 CE MET A 89 5.851 -0.826 5.069 1.00 0.00 C ATOM 0 H MET A 89 5.814 -4.139 1.326 1.00 0.00 H new ATOM 0 HA MET A 89 7.213 -1.918 2.379 1.00 0.00 H new ATOM 0 HB2 MET A 89 6.449 -4.567 3.670 1.00 0.00 H new ATOM 0 HB3 MET A 89 6.907 -3.109 4.527 1.00 0.00 H new ATOM 0 HG2 MET A 89 4.475 -3.404 2.731 1.00 0.00 H new ATOM 0 HG3 MET A 89 4.458 -3.451 4.483 1.00 0.00 H new ATOM 0 HE1 MET A 89 5.498 0.094 5.535 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.813 -1.638 5.795 1.00 0.00 H new ATOM 0 HE3 MET A 89 6.878 -0.690 4.730 1.00 0.00 H new