USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 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 13 GLN : amide:sc= -0.218 K(o=-0.53,f=-5.2!) USER MOD Set 1.2: A 29 MET CE :methyl -128:sc= -0.316 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -20:sc= 0.887 USER MOD Single : A 15 ASN : amide:sc= -14.5! C(o=-14!,f=-25!) USER MOD Single : A 19 SER OG : rot 85:sc= 0.455 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0.026) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.16 F(o=-0.82,f=-0.16) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.491 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.692 K(o=-0.69,f=-2.6!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -138:sc= -0.371 (180deg=-2.46!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -15.2! C(o=-15!,f=-18!) USER MOD Single : A 79 HIS : no HD1:sc= -11.8! C(o=-12!,f=-18!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -1.65! USER MOD Single : A 83 HIS : no HD1:sc= -8.52! C(o=-8.5!,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.095 -3.046 -4.859 1.00 0.00 N ATOM 134 CA THR A 11 0.798 -3.524 -3.812 1.00 0.00 C ATOM 135 C THR A 11 2.212 -2.992 -4.008 1.00 0.00 C ATOM 136 O THR A 11 2.575 -2.555 -5.101 1.00 0.00 O ATOM 137 CB THR A 11 0.829 -5.052 -3.815 1.00 0.00 C ATOM 138 OG1 THR A 11 0.173 -5.563 -4.961 1.00 0.00 O ATOM 139 CG2 THR A 11 0.179 -5.670 -2.600 1.00 0.00 C ATOM 0 HA THR A 11 0.420 -3.161 -2.856 1.00 0.00 H new ATOM 0 HB THR A 11 1.886 -5.318 -3.812 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.419 -4.876 -5.332 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.237 -6.756 -2.669 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.696 -5.335 -1.701 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.866 -5.365 -2.552 1.00 0.00 H new ATOM 147 N LEU A 12 3.012 -3.048 -2.948 1.00 0.00 N ATOM 148 CA LEU A 12 4.391 -2.592 -3.018 1.00 0.00 C ATOM 149 C LEU A 12 5.112 -3.298 -4.144 1.00 0.00 C ATOM 150 O LEU A 12 5.047 -4.522 -4.263 1.00 0.00 O ATOM 151 CB LEU A 12 5.115 -2.860 -1.709 1.00 0.00 C ATOM 152 CG LEU A 12 4.903 -1.810 -0.626 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.601 -2.064 0.111 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.070 -1.829 0.335 1.00 0.00 C ATOM 0 H LEU A 12 2.728 -3.403 -2.035 1.00 0.00 H new ATOM 0 HA LEU A 12 4.385 -1.518 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.791 -3.827 -1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.183 -2.939 -1.912 1.00 0.00 H new ATOM 0 HG LEU A 12 4.843 -0.826 -1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.465 -1.305 0.881 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.770 -2.020 -0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.632 -3.050 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.916 -1.077 1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.146 -2.814 0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.990 -1.610 -0.206 1.00 0.00 H new ATOM 166 N GLN A 13 5.796 -2.534 -4.977 1.00 0.00 N ATOM 167 CA GLN A 13 6.512 -3.127 -6.083 1.00 0.00 C ATOM 168 C GLN A 13 7.953 -2.690 -6.113 1.00 0.00 C ATOM 169 O GLN A 13 8.429 -2.055 -7.053 1.00 0.00 O ATOM 170 CB GLN A 13 5.817 -2.820 -7.379 1.00 0.00 C ATOM 171 CG GLN A 13 4.353 -3.211 -7.341 1.00 0.00 C ATOM 172 CD GLN A 13 4.011 -4.341 -8.296 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.309 -4.274 -9.488 1.00 0.00 O ATOM 174 NE2 GLN A 13 3.378 -5.386 -7.771 1.00 0.00 N ATOM 0 H GLN A 13 5.868 -1.519 -4.908 1.00 0.00 H new ATOM 0 HA GLN A 13 6.514 -4.208 -5.943 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.903 -1.755 -7.594 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.313 -3.350 -8.192 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.089 -3.509 -6.326 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.745 -2.340 -7.586 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.151 -5.398 -6.777 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.119 -6.176 -8.363 1.00 0.00 H new ATOM 183 N GLU A 14 8.606 -3.066 -5.046 1.00 0.00 N ATOM 184 CA GLU A 14 10.020 -2.788 -4.813 1.00 0.00 C ATOM 185 C GLU A 14 10.609 -1.881 -5.872 1.00 0.00 C ATOM 186 O GLU A 14 10.535 -2.156 -7.067 1.00 0.00 O ATOM 187 CB GLU A 14 10.827 -4.079 -4.758 1.00 0.00 C ATOM 188 CG GLU A 14 11.851 -4.108 -3.634 1.00 0.00 C ATOM 189 CD GLU A 14 11.993 -5.486 -3.019 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.018 -6.476 -3.781 1.00 0.00 O ATOM 191 OE2 GLU A 14 12.080 -5.576 -1.777 1.00 0.00 O ATOM 0 H GLU A 14 8.168 -3.589 -4.288 1.00 0.00 H new ATOM 0 HA GLU A 14 10.078 -2.276 -3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.144 -4.920 -4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.340 -4.218 -5.710 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.818 -3.783 -4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.559 -3.396 -2.862 1.00 0.00 H new ATOM 198 N ASN A 15 11.205 -0.805 -5.409 1.00 0.00 N ATOM 199 CA ASN A 15 11.827 0.169 -6.280 1.00 0.00 C ATOM 200 C ASN A 15 12.873 -0.464 -7.182 1.00 0.00 C ATOM 201 O ASN A 15 14.014 -0.668 -6.766 1.00 0.00 O ATOM 202 CB ASN A 15 12.475 1.274 -5.462 1.00 0.00 C ATOM 203 CG ASN A 15 12.146 2.648 -6.003 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.991 3.314 -6.599 1.00 0.00 O ATOM 205 ND2 ASN A 15 10.909 3.077 -5.802 1.00 0.00 N ATOM 0 H ASN A 15 11.273 -0.580 -4.417 1.00 0.00 H new ATOM 0 HA ASN A 15 11.040 0.586 -6.908 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.141 1.202 -4.427 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.556 1.135 -5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.625 3.994 -6.147 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.241 2.491 -5.302 1.00 0.00 H new ATOM 212 N PRO A 16 12.524 -0.737 -8.447 1.00 0.00 N ATOM 213 CA PRO A 16 13.475 -1.291 -9.402 1.00 0.00 C ATOM 214 C PRO A 16 14.465 -0.214 -9.807 1.00 0.00 C ATOM 215 O PRO A 16 15.318 -0.404 -10.673 1.00 0.00 O ATOM 216 CB PRO A 16 12.594 -1.712 -10.577 1.00 0.00 C ATOM 217 CG PRO A 16 11.424 -0.791 -10.516 1.00 0.00 C ATOM 218 CD PRO A 16 11.208 -0.477 -9.058 1.00 0.00 C ATOM 0 HA PRO A 16 14.064 -2.122 -9.014 1.00 0.00 H new ATOM 0 HB2 PRO A 16 13.124 -1.617 -11.525 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.284 -2.753 -10.488 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.615 0.119 -11.085 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.539 -1.258 -10.948 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.896 0.557 -8.913 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.433 -1.108 -8.623 1.00 0.00 H new ATOM 226 N PHE A 17 14.314 0.925 -9.146 1.00 0.00 N ATOM 227 CA PHE A 17 15.144 2.092 -9.369 1.00 0.00 C ATOM 228 C PHE A 17 16.123 2.275 -8.215 1.00 0.00 C ATOM 229 O PHE A 17 17.337 2.302 -8.409 1.00 0.00 O ATOM 230 CB PHE A 17 14.249 3.325 -9.482 1.00 0.00 C ATOM 231 CG PHE A 17 14.994 4.583 -9.802 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.342 4.542 -10.114 1.00 0.00 C ATOM 233 CD2 PHE A 17 14.343 5.804 -9.798 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.029 5.700 -10.417 1.00 0.00 C ATOM 235 CE2 PHE A 17 15.024 6.967 -10.102 1.00 0.00 C ATOM 236 CZ PHE A 17 16.369 6.915 -10.413 1.00 0.00 C ATOM 0 H PHE A 17 13.600 1.063 -8.430 1.00 0.00 H new ATOM 0 HA PHE A 17 15.712 1.958 -10.290 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.501 3.150 -10.255 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.712 3.460 -8.543 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.861 3.595 -10.120 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.292 5.848 -9.555 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.081 5.657 -10.657 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.506 7.915 -10.097 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.904 7.822 -10.653 1.00 0.00 H new ATOM 246 N PHE A 18 15.572 2.401 -7.012 1.00 0.00 N ATOM 247 CA PHE A 18 16.371 2.581 -5.807 1.00 0.00 C ATOM 248 C PHE A 18 16.895 1.242 -5.306 1.00 0.00 C ATOM 249 O PHE A 18 17.585 1.171 -4.289 1.00 0.00 O ATOM 250 CB PHE A 18 15.527 3.265 -4.729 1.00 0.00 C ATOM 251 CG PHE A 18 14.783 4.459 -5.251 1.00 0.00 C ATOM 252 CD1 PHE A 18 15.236 5.108 -6.381 1.00 0.00 C ATOM 253 CD2 PHE A 18 13.640 4.927 -4.622 1.00 0.00 C ATOM 254 CE1 PHE A 18 14.571 6.209 -6.882 1.00 0.00 C ATOM 255 CE2 PHE A 18 12.967 6.031 -5.119 1.00 0.00 C ATOM 256 CZ PHE A 18 13.435 6.673 -6.250 1.00 0.00 C ATOM 0 H PHE A 18 14.566 2.381 -6.846 1.00 0.00 H new ATOM 0 HA PHE A 18 17.228 3.212 -6.041 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.815 2.548 -4.321 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.174 3.575 -3.908 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.124 4.749 -6.881 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.272 4.427 -3.738 1.00 0.00 H new ATOM 0 HE1 PHE A 18 14.939 6.707 -7.767 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.077 6.390 -4.623 1.00 0.00 H new ATOM 0 HZ PHE A 18 12.913 7.535 -6.638 1.00 0.00 H new ATOM 266 N SER A 19 16.560 0.181 -6.032 1.00 0.00 N ATOM 267 CA SER A 19 16.991 -1.162 -5.675 1.00 0.00 C ATOM 268 C SER A 19 18.509 -1.291 -5.763 1.00 0.00 C ATOM 269 O SER A 19 19.068 -1.414 -6.852 1.00 0.00 O ATOM 270 CB SER A 19 16.328 -2.190 -6.593 1.00 0.00 C ATOM 271 OG SER A 19 15.340 -2.931 -5.900 1.00 0.00 O ATOM 0 H SER A 19 15.988 0.228 -6.875 1.00 0.00 H new ATOM 0 HA SER A 19 16.689 -1.352 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.875 -1.683 -7.445 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.083 -2.868 -6.990 1.00 0.00 H new ATOM 0 HG SER A 19 14.494 -2.436 -5.908 1.00 0.00 H new ATOM 277 N GLN A 20 19.165 -1.271 -4.610 1.00 0.00 N ATOM 278 CA GLN A 20 20.618 -1.394 -4.552 1.00 0.00 C ATOM 279 C GLN A 20 21.011 -2.724 -3.919 1.00 0.00 C ATOM 280 O GLN A 20 20.197 -3.366 -3.253 1.00 0.00 O ATOM 281 CB GLN A 20 21.220 -0.235 -3.752 1.00 0.00 C ATOM 282 CG GLN A 20 20.690 1.128 -4.164 1.00 0.00 C ATOM 283 CD GLN A 20 20.817 2.162 -3.062 1.00 0.00 C ATOM 284 OE1 GLN A 20 19.824 2.566 -2.458 1.00 0.00 O ATOM 285 NE2 GLN A 20 22.044 2.598 -2.797 1.00 0.00 N ATOM 0 H GLN A 20 18.714 -1.171 -3.700 1.00 0.00 H new ATOM 0 HA GLN A 20 21.009 -1.358 -5.569 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.015 -0.390 -2.693 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.303 -0.246 -3.872 1.00 0.00 H new ATOM 0 HG2 GLN A 20 21.232 1.473 -5.045 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.642 1.035 -4.450 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.839 2.235 -3.323 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.191 3.296 -2.067 1.00 0.00 H new ATOM 294 N PRO A 21 22.266 -3.159 -4.115 1.00 0.00 N ATOM 295 CA PRO A 21 22.763 -4.419 -3.554 1.00 0.00 C ATOM 296 C PRO A 21 22.697 -4.426 -2.032 1.00 0.00 C ATOM 297 O PRO A 21 23.723 -4.442 -1.353 1.00 0.00 O ATOM 298 CB PRO A 21 24.220 -4.480 -4.030 1.00 0.00 C ATOM 299 CG PRO A 21 24.569 -3.073 -4.375 1.00 0.00 C ATOM 300 CD PRO A 21 23.301 -2.458 -4.890 1.00 0.00 C ATOM 0 HA PRO A 21 22.168 -5.274 -3.875 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.874 -4.870 -3.250 1.00 0.00 H new ATOM 0 HB3 PRO A 21 24.327 -5.137 -4.893 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.939 -2.535 -3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 21 25.356 -3.038 -5.128 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.275 -1.382 -4.721 1.00 0.00 H new ATOM 0 HD3 PRO A 21 23.181 -2.615 -5.962 1.00 0.00 H new ATOM 308 N GLY A 22 21.478 -4.405 -1.504 1.00 0.00 N ATOM 309 CA GLY A 22 21.292 -4.401 -0.066 1.00 0.00 C ATOM 310 C GLY A 22 20.066 -3.621 0.353 1.00 0.00 C ATOM 311 O GLY A 22 19.651 -3.677 1.511 1.00 0.00 O ATOM 0 H GLY A 22 20.615 -4.391 -2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.205 -5.428 0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.173 -3.972 0.411 1.00 0.00 H new ATOM 315 N ALA A 23 19.487 -2.886 -0.587 1.00 0.00 N ATOM 316 CA ALA A 23 18.307 -2.089 -0.298 1.00 0.00 C ATOM 317 C ALA A 23 17.388 -2.010 -1.498 1.00 0.00 C ATOM 318 O ALA A 23 17.674 -1.343 -2.493 1.00 0.00 O ATOM 319 CB ALA A 23 18.718 -0.706 0.170 1.00 0.00 C ATOM 0 H ALA A 23 19.815 -2.826 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 23 17.750 -2.576 0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.828 -0.115 0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.323 -0.792 1.073 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.300 -0.216 -0.611 1.00 0.00 H new ATOM 325 N PRO A 24 16.275 -2.737 -1.408 1.00 0.00 N ATOM 326 CA PRO A 24 15.274 -2.838 -2.440 1.00 0.00 C ATOM 327 C PRO A 24 14.024 -2.022 -2.141 1.00 0.00 C ATOM 328 O PRO A 24 12.985 -2.562 -1.765 1.00 0.00 O ATOM 329 CB PRO A 24 14.980 -4.334 -2.385 1.00 0.00 C ATOM 330 CG PRO A 24 15.213 -4.733 -0.950 1.00 0.00 C ATOM 331 CD PRO A 24 15.906 -3.581 -0.276 1.00 0.00 C ATOM 0 HA PRO A 24 15.600 -2.456 -3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.955 -4.545 -2.690 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.634 -4.888 -3.058 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.268 -4.957 -0.455 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.823 -5.635 -0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.248 -3.062 0.421 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.778 -3.906 0.291 1.00 0.00 H new ATOM 339 N ILE A 25 14.149 -0.717 -2.312 1.00 0.00 N ATOM 340 CA ILE A 25 13.077 0.218 -2.083 1.00 0.00 C ATOM 341 C ILE A 25 11.746 -0.233 -2.658 1.00 0.00 C ATOM 342 O ILE A 25 11.612 -1.365 -3.117 1.00 0.00 O ATOM 343 CB ILE A 25 13.490 1.564 -2.657 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.651 2.064 -1.837 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.345 2.543 -2.580 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.353 1.928 -0.370 1.00 0.00 C ATOM 0 H ILE A 25 15.016 -0.277 -2.619 1.00 0.00 H new ATOM 0 HA ILE A 25 12.914 0.289 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 25 13.770 1.461 -3.705 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.550 1.500 -2.086 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.852 3.108 -2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.657 3.501 -2.995 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.499 2.159 -3.150 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.050 2.677 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.201 2.293 0.209 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.467 2.512 -0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.175 0.880 -0.131 1.00 0.00 H new ATOM 358 N LEU A 26 10.737 0.636 -2.561 1.00 0.00 N ATOM 359 CA LEU A 26 9.397 0.294 -2.994 1.00 0.00 C ATOM 360 C LEU A 26 8.616 1.438 -3.575 1.00 0.00 C ATOM 361 O LEU A 26 9.138 2.507 -3.882 1.00 0.00 O ATOM 362 CB LEU A 26 8.664 -0.201 -1.779 1.00 0.00 C ATOM 363 CG LEU A 26 9.613 -0.542 -0.666 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.992 -0.296 0.688 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.105 -1.971 -0.796 1.00 0.00 C ATOM 0 H LEU A 26 10.831 1.580 -2.185 1.00 0.00 H new ATOM 0 HA LEU A 26 9.489 -0.445 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.963 0.561 -1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.076 -1.081 -2.040 1.00 0.00 H new ATOM 0 HG LEU A 26 10.475 0.120 -0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.708 -0.554 1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.720 0.756 0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.099 -0.912 0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.791 -2.195 0.021 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.256 -2.653 -0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.622 -2.093 -1.748 1.00 0.00 H new ATOM 377 N GLN A 27 7.332 1.166 -3.688 1.00 0.00 N ATOM 378 CA GLN A 27 6.370 2.138 -4.203 1.00 0.00 C ATOM 379 C GLN A 27 5.048 1.482 -4.594 1.00 0.00 C ATOM 380 O GLN A 27 4.754 1.315 -5.777 1.00 0.00 O ATOM 381 CB GLN A 27 6.945 2.895 -5.401 1.00 0.00 C ATOM 382 CG GLN A 27 5.936 3.813 -6.074 1.00 0.00 C ATOM 383 CD GLN A 27 5.865 3.605 -7.574 1.00 0.00 C ATOM 384 OE1 GLN A 27 7.000 3.279 -8.182 1.00 0.00 O flip ATOM 385 NE2 GLN A 27 4.801 3.734 -8.179 1.00 0.00 N flip ATOM 0 H GLN A 27 6.920 0.270 -3.428 1.00 0.00 H new ATOM 0 HA GLN A 27 6.172 2.843 -3.396 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.800 3.486 -5.072 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.316 2.176 -6.132 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.950 3.643 -5.641 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.200 4.850 -5.867 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.953 3.986 -7.671 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.767 3.589 -9.188 1.00 0.00 H new ATOM 394 N CYS A 28 4.252 1.129 -3.588 1.00 0.00 N ATOM 395 CA CYS A 28 2.947 0.506 -3.808 1.00 0.00 C ATOM 396 C CYS A 28 2.412 0.850 -5.194 1.00 0.00 C ATOM 397 O CYS A 28 1.899 1.948 -5.418 1.00 0.00 O ATOM 398 CB CYS A 28 1.948 0.958 -2.738 1.00 0.00 C ATOM 399 SG CYS A 28 2.070 0.031 -1.174 1.00 0.00 S ATOM 0 H CYS A 28 4.489 1.265 -2.605 1.00 0.00 H new ATOM 0 HA CYS A 28 3.073 -0.574 -3.739 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.104 2.017 -2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.937 0.855 -3.132 1.00 0.00 H new ATOM 404 N MET A 29 2.545 -0.087 -6.125 1.00 0.00 N ATOM 405 CA MET A 29 2.086 0.126 -7.490 1.00 0.00 C ATOM 406 C MET A 29 1.016 -0.892 -7.869 1.00 0.00 C ATOM 407 O MET A 29 1.046 -2.036 -7.419 1.00 0.00 O ATOM 408 CB MET A 29 3.268 0.039 -8.462 1.00 0.00 C ATOM 409 CG MET A 29 2.958 -0.716 -9.747 1.00 0.00 C ATOM 410 SD MET A 29 4.378 -0.818 -10.855 1.00 0.00 S ATOM 411 CE MET A 29 4.024 -2.348 -11.719 1.00 0.00 C ATOM 0 H MET A 29 2.967 -1.001 -5.959 1.00 0.00 H new ATOM 0 HA MET A 29 1.646 1.121 -7.553 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.592 1.048 -8.715 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.104 -0.448 -7.959 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.622 -1.723 -9.500 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.134 -0.223 -10.263 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.893 -3.004 -11.668 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.170 -2.840 -11.253 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.793 -2.132 -12.762 1.00 0.00 H new ATOM 894 N VAL A 61 -2.097 3.719 -0.310 1.00 0.00 N ATOM 895 CA VAL A 61 -1.308 4.815 0.238 1.00 0.00 C ATOM 896 C VAL A 61 -0.467 4.324 1.408 1.00 0.00 C ATOM 897 O VAL A 61 -0.684 4.726 2.551 1.00 0.00 O ATOM 898 CB VAL A 61 -2.196 5.979 0.716 1.00 0.00 C ATOM 899 CG1 VAL A 61 -3.358 5.460 1.549 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.373 6.985 1.506 1.00 0.00 C ATOM 0 HA VAL A 61 -0.664 5.178 -0.563 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.605 6.483 -0.160 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.973 6.298 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -3.962 4.780 0.948 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.973 4.930 2.420 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.015 7.801 1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.934 6.494 2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -0.579 7.382 0.874 1.00 0.00 H new ATOM 910 N ALA A 62 0.480 3.438 1.107 1.00 0.00 N ATOM 911 CA ALA A 62 1.359 2.859 2.119 1.00 0.00 C ATOM 912 C ALA A 62 0.895 3.182 3.532 1.00 0.00 C ATOM 913 O ALA A 62 1.097 4.291 4.026 1.00 0.00 O ATOM 914 CB ALA A 62 2.793 3.323 1.929 1.00 0.00 C ATOM 0 H ALA A 62 0.659 3.103 0.160 1.00 0.00 H new ATOM 0 HA ALA A 62 1.315 1.778 1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.425 2.876 2.697 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.147 3.017 0.944 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.838 4.409 2.009 1.00 0.00 H new ATOM 920 N LYS A 63 0.304 2.194 4.187 1.00 0.00 N ATOM 921 CA LYS A 63 -0.150 2.358 5.557 1.00 0.00 C ATOM 922 C LYS A 63 1.009 2.862 6.395 1.00 0.00 C ATOM 923 O LYS A 63 0.846 3.683 7.299 1.00 0.00 O ATOM 924 CB LYS A 63 -0.640 1.021 6.106 1.00 0.00 C ATOM 925 CG LYS A 63 -1.559 1.157 7.308 1.00 0.00 C ATOM 926 CD LYS A 63 -2.202 -0.170 7.667 1.00 0.00 C ATOM 927 CE LYS A 63 -3.316 0.008 8.687 1.00 0.00 C ATOM 928 NZ LYS A 63 -3.901 -1.293 9.113 1.00 0.00 N ATOM 0 H LYS A 63 0.128 1.271 3.791 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.972 3.073 5.591 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -1.166 0.484 5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.222 0.414 6.385 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.992 1.531 8.161 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.334 1.892 7.094 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.603 -0.637 6.767 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.446 -0.846 8.067 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.927 0.533 9.560 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.100 0.635 8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.656 -1.123 9.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.296 -1.784 8.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.160 -1.882 9.544 1.00 0.00 H new ATOM 942 N SER A 64 2.187 2.363 6.053 1.00 0.00 N ATOM 943 CA SER A 64 3.419 2.735 6.713 1.00 0.00 C ATOM 944 C SER A 64 4.501 2.893 5.662 1.00 0.00 C ATOM 945 O SER A 64 4.345 2.431 4.532 1.00 0.00 O ATOM 946 CB SER A 64 3.831 1.677 7.738 1.00 0.00 C ATOM 947 OG SER A 64 2.738 1.315 8.561 1.00 0.00 O ATOM 0 H SER A 64 2.311 1.683 5.303 1.00 0.00 H new ATOM 0 HA SER A 64 3.273 3.675 7.246 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.211 0.795 7.223 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.644 2.060 8.355 1.00 0.00 H new ATOM 0 HG SER A 64 3.026 0.636 9.207 1.00 0.00 H new ATOM 953 N TYR A 65 5.585 3.552 6.016 1.00 0.00 N ATOM 954 CA TYR A 65 6.660 3.762 5.066 1.00 0.00 C ATOM 955 C TYR A 65 8.012 3.712 5.736 1.00 0.00 C ATOM 956 O TYR A 65 8.134 3.945 6.939 1.00 0.00 O ATOM 957 CB TYR A 65 6.506 5.117 4.395 1.00 0.00 C ATOM 958 CG TYR A 65 5.831 6.153 5.264 1.00 0.00 C ATOM 959 CD1 TYR A 65 4.447 6.238 5.330 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.581 7.045 6.021 1.00 0.00 C ATOM 961 CE1 TYR A 65 3.828 7.186 6.123 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.969 7.994 6.817 1.00 0.00 C ATOM 963 CZ TYR A 65 4.593 8.059 6.865 1.00 0.00 C ATOM 964 OH TYR A 65 3.979 9.003 7.658 1.00 0.00 O ATOM 0 H TYR A 65 5.745 3.947 6.942 1.00 0.00 H new ATOM 0 HA TYR A 65 6.601 2.962 4.328 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.491 5.484 4.107 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.930 4.995 3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.844 5.553 4.753 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.659 6.996 5.987 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.750 7.242 6.161 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.566 8.681 7.399 1.00 0.00 H new ATOM 0 HH TYR A 65 4.660 9.539 8.116 1.00 0.00 H new ATOM 974 N ASN A 66 9.038 3.466 4.938 1.00 0.00 N ATOM 975 CA ASN A 66 10.397 3.463 5.469 1.00 0.00 C ATOM 976 C ASN A 66 11.207 4.446 4.667 1.00 0.00 C ATOM 977 O ASN A 66 12.430 4.363 4.553 1.00 0.00 O ATOM 978 CB ASN A 66 11.022 2.071 5.433 1.00 0.00 C ATOM 979 CG ASN A 66 11.501 1.616 6.799 1.00 0.00 C ATOM 980 OD1 ASN A 66 10.711 1.483 7.734 1.00 0.00 O ATOM 981 ND2 ASN A 66 12.801 1.376 6.920 1.00 0.00 N ATOM 0 H ASN A 66 8.963 3.269 3.940 1.00 0.00 H new ATOM 0 HA ASN A 66 10.379 3.756 6.519 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.292 1.358 5.051 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.862 2.071 4.738 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.182 1.068 7.815 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.419 1.499 6.118 1.00 0.00 H new ATOM 988 N ARG A 67 10.454 5.374 4.120 1.00 0.00 N ATOM 989 CA ARG A 67 10.959 6.453 3.290 1.00 0.00 C ATOM 990 C ARG A 67 12.462 6.373 3.105 1.00 0.00 C ATOM 991 O ARG A 67 13.231 6.403 4.066 1.00 0.00 O ATOM 992 CB ARG A 67 10.571 7.782 3.910 1.00 0.00 C ATOM 993 CG ARG A 67 9.948 8.766 2.936 1.00 0.00 C ATOM 994 CD ARG A 67 10.036 10.187 3.469 1.00 0.00 C ATOM 995 NE ARG A 67 9.153 11.104 2.755 1.00 0.00 N ATOM 996 CZ ARG A 67 8.845 12.319 3.198 1.00 0.00 C ATOM 997 NH1 ARG A 67 9.331 12.749 4.355 1.00 0.00 N ATOM 998 NH2 ARG A 67 8.047 13.103 2.487 1.00 0.00 N ATOM 0 H ARG A 67 9.442 5.402 4.242 1.00 0.00 H new ATOM 0 HA ARG A 67 10.512 6.361 2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.869 7.599 4.723 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.458 8.237 4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.456 8.702 1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 67 8.905 8.502 2.764 1.00 0.00 H new ATOM 0 HD2 ARG A 67 9.780 10.191 4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.064 10.540 3.388 1.00 0.00 H new ATOM 0 HE ARG A 67 8.751 10.796 1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.942 12.147 4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 67 9.093 13.682 4.693 1.00 0.00 H new ATOM 0 HH21 ARG A 67 7.668 12.774 1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 67 7.812 14.035 2.828 1.00 0.00 H new ATOM 1012 N VAL A 68 12.864 6.282 1.852 1.00 0.00 N ATOM 1013 CA VAL A 68 14.272 6.204 1.502 1.00 0.00 C ATOM 1014 C VAL A 68 14.627 7.241 0.457 1.00 0.00 C ATOM 1015 O VAL A 68 15.395 6.968 -0.462 1.00 0.00 O ATOM 1016 CB VAL A 68 14.668 4.801 0.972 1.00 0.00 C ATOM 1017 CG1 VAL A 68 13.949 3.698 1.736 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.391 4.676 -0.526 1.00 0.00 C ATOM 0 H VAL A 68 12.231 6.260 1.053 1.00 0.00 H new ATOM 0 HA VAL A 68 14.828 6.397 2.419 1.00 0.00 H new ATOM 0 HB VAL A 68 15.740 4.685 1.133 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.248 2.727 1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.212 3.756 2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.872 3.820 1.623 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.679 3.682 -0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.328 4.831 -0.714 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.968 5.426 -1.067 1.00 0.00 H new ATOM 1028 N THR A 69 14.061 8.428 0.604 1.00 0.00 N ATOM 1029 CA THR A 69 14.312 9.507 -0.341 1.00 0.00 C ATOM 1030 C THR A 69 15.609 9.255 -1.086 1.00 0.00 C ATOM 1031 O THR A 69 16.677 9.162 -0.480 1.00 0.00 O ATOM 1032 CB THR A 69 14.386 10.865 0.347 1.00 0.00 C ATOM 1033 OG1 THR A 69 13.130 11.226 0.893 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.822 11.962 -0.602 1.00 0.00 C ATOM 0 H THR A 69 13.427 8.670 1.365 1.00 0.00 H new ATOM 0 HA THR A 69 13.475 9.525 -1.039 1.00 0.00 H new ATOM 0 HB THR A 69 15.127 10.764 1.140 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.202 12.100 1.330 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.860 12.911 -0.068 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.810 11.729 -0.999 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.110 12.037 -1.424 1.00 0.00 H new ATOM 1042 N VAL A 70 15.510 9.120 -2.392 1.00 0.00 N ATOM 1043 CA VAL A 70 16.683 8.849 -3.206 1.00 0.00 C ATOM 1044 C VAL A 70 16.916 9.907 -4.262 1.00 0.00 C ATOM 1045 O VAL A 70 16.299 10.971 -4.260 1.00 0.00 O ATOM 1046 CB VAL A 70 16.579 7.490 -3.912 1.00 0.00 C ATOM 1047 CG1 VAL A 70 17.891 6.733 -3.799 1.00 0.00 C ATOM 1048 CG2 VAL A 70 15.428 6.679 -3.345 1.00 0.00 C ATOM 0 H VAL A 70 14.636 9.192 -2.913 1.00 0.00 H new ATOM 0 HA VAL A 70 17.522 8.848 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 70 16.377 7.662 -4.969 1.00 0.00 H new ATOM 0 HG11 VAL A 70 17.801 5.772 -4.305 1.00 0.00 H new ATOM 0 HG12 VAL A 70 18.688 7.314 -4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.127 6.569 -2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 70 15.371 5.719 -3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.591 6.512 -2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 70 14.494 7.223 -3.488 1.00 0.00 H new ATOM 1058 N MET A 71 17.827 9.580 -5.163 1.00 0.00 N ATOM 1059 CA MET A 71 18.196 10.460 -6.257 1.00 0.00 C ATOM 1060 C MET A 71 18.043 11.921 -5.874 1.00 0.00 C ATOM 1061 O MET A 71 18.508 12.358 -4.821 1.00 0.00 O ATOM 1062 CB MET A 71 17.355 10.164 -7.496 1.00 0.00 C ATOM 1063 CG MET A 71 17.271 8.693 -7.828 1.00 0.00 C ATOM 1064 SD MET A 71 18.832 8.016 -8.426 1.00 0.00 S ATOM 1065 CE MET A 71 19.094 8.999 -9.903 1.00 0.00 C ATOM 0 H MET A 71 18.332 8.694 -5.156 1.00 0.00 H new ATOM 0 HA MET A 71 19.246 10.272 -6.482 1.00 0.00 H new ATOM 0 HB2 MET A 71 16.348 10.552 -7.343 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.777 10.697 -8.348 1.00 0.00 H new ATOM 0 HG2 MET A 71 16.959 8.143 -6.940 1.00 0.00 H new ATOM 0 HG3 MET A 71 16.501 8.540 -8.585 1.00 0.00 H new ATOM 0 HE1 MET A 71 19.455 8.358 -10.707 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.154 9.463 -10.203 1.00 0.00 H new ATOM 0 HE3 MET A 71 19.832 9.774 -9.698 1.00 0.00 H new ATOM 1075 N GLY A 72 17.386 12.671 -6.748 1.00 0.00 N ATOM 1076 CA GLY A 72 17.174 14.078 -6.513 1.00 0.00 C ATOM 1077 C GLY A 72 16.328 14.360 -5.285 1.00 0.00 C ATOM 1078 O GLY A 72 16.066 15.518 -4.961 1.00 0.00 O ATOM 0 H GLY A 72 16.994 12.322 -7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 72 18.140 14.570 -6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 72 16.692 14.517 -7.387 1.00 0.00 H new ATOM 1082 N GLY A 73 15.894 13.304 -4.604 1.00 0.00 N ATOM 1083 CA GLY A 73 15.077 13.471 -3.422 1.00 0.00 C ATOM 1084 C GLY A 73 13.720 12.817 -3.569 1.00 0.00 C ATOM 1085 O GLY A 73 12.718 13.341 -3.083 1.00 0.00 O ATOM 0 H GLY A 73 16.095 12.335 -4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 73 15.593 13.044 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 73 14.946 14.534 -3.220 1.00 0.00 H new ATOM 1089 N PHE A 74 13.685 11.663 -4.233 1.00 0.00 N ATOM 1090 CA PHE A 74 12.436 10.938 -4.427 1.00 0.00 C ATOM 1091 C PHE A 74 11.890 10.490 -3.083 1.00 0.00 C ATOM 1092 O PHE A 74 12.481 10.785 -2.047 1.00 0.00 O ATOM 1093 CB PHE A 74 12.655 9.736 -5.346 1.00 0.00 C ATOM 1094 CG PHE A 74 12.959 10.122 -6.766 1.00 0.00 C ATOM 1095 CD1 PHE A 74 12.117 10.978 -7.459 1.00 0.00 C ATOM 1096 CD2 PHE A 74 14.086 9.633 -7.406 1.00 0.00 C ATOM 1097 CE1 PHE A 74 12.394 11.339 -8.764 1.00 0.00 C ATOM 1098 CE2 PHE A 74 14.367 9.991 -8.713 1.00 0.00 C ATOM 1099 CZ PHE A 74 13.521 10.844 -9.391 1.00 0.00 C ATOM 0 H PHE A 74 14.504 11.214 -4.643 1.00 0.00 H new ATOM 0 HA PHE A 74 11.710 11.599 -4.900 1.00 0.00 H new ATOM 0 HB2 PHE A 74 13.476 9.134 -4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.764 9.108 -5.330 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.234 11.367 -6.973 1.00 0.00 H new ATOM 0 HD2 PHE A 74 14.752 8.966 -6.880 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.730 12.007 -9.293 1.00 0.00 H new ATOM 0 HE2 PHE A 74 15.248 9.603 -9.202 1.00 0.00 H new ATOM 0 HZ PHE A 74 13.740 11.124 -10.411 1.00 0.00 H new ATOM 1109 N LYS A 75 10.764 9.789 -3.089 1.00 0.00 N ATOM 1110 CA LYS A 75 10.169 9.329 -1.839 1.00 0.00 C ATOM 1111 C LYS A 75 9.315 8.075 -2.031 1.00 0.00 C ATOM 1112 O LYS A 75 8.131 8.161 -2.352 1.00 0.00 O ATOM 1113 CB LYS A 75 9.317 10.434 -1.215 1.00 0.00 C ATOM 1114 CG LYS A 75 10.085 11.709 -0.906 1.00 0.00 C ATOM 1115 CD LYS A 75 9.884 12.752 -1.993 1.00 0.00 C ATOM 1116 CE LYS A 75 8.995 13.890 -1.516 1.00 0.00 C ATOM 1117 NZ LYS A 75 8.924 14.992 -2.513 1.00 0.00 N ATOM 0 H LYS A 75 10.250 9.529 -3.931 1.00 0.00 H new ATOM 0 HA LYS A 75 10.992 9.075 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.496 10.672 -1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.872 10.058 -0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 75 9.756 12.111 0.052 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.147 11.482 -0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.851 13.149 -2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 75 9.438 12.283 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 75 7.992 13.510 -1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 75 9.377 14.278 -0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 8.309 15.748 -2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 9.878 15.371 -2.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 8.536 14.628 -3.406 1.00 0.00 H new ATOM 1131 N VAL A 76 9.922 6.917 -1.796 1.00 0.00 N ATOM 1132 CA VAL A 76 9.223 5.635 -1.903 1.00 0.00 C ATOM 1133 C VAL A 76 8.669 5.265 -0.566 1.00 0.00 C ATOM 1134 O VAL A 76 8.338 4.107 -0.315 1.00 0.00 O ATOM 1135 CB VAL A 76 10.187 4.512 -2.335 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.584 4.701 -3.792 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.403 4.598 -1.422 1.00 0.00 C ATOM 0 H VAL A 76 10.903 6.837 -1.528 1.00 0.00 H new ATOM 0 HA VAL A 76 8.433 5.743 -2.646 1.00 0.00 H new ATOM 0 HB VAL A 76 9.719 3.531 -2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.265 3.904 -4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.693 4.670 -4.419 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.079 5.665 -3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.116 3.819 -1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.873 5.575 -1.534 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.091 4.462 -0.387 1.00 0.00 H new ATOM 1147 N GLU A 77 8.603 6.261 0.291 1.00 0.00 N ATOM 1148 CA GLU A 77 8.128 6.053 1.650 1.00 0.00 C ATOM 1149 C GLU A 77 8.316 4.587 1.955 1.00 0.00 C ATOM 1150 O GLU A 77 7.404 3.914 2.433 1.00 0.00 O ATOM 1151 CB GLU A 77 6.652 6.445 1.778 1.00 0.00 C ATOM 1152 CG GLU A 77 6.060 7.039 0.510 1.00 0.00 C ATOM 1153 CD GLU A 77 5.968 8.551 0.561 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.943 9.190 1.009 1.00 0.00 O ATOM 1155 OE2 GLU A 77 4.919 9.095 0.154 1.00 0.00 O ATOM 0 H GLU A 77 8.870 7.222 0.076 1.00 0.00 H new ATOM 0 HA GLU A 77 8.683 6.674 2.353 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.075 5.564 2.058 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.547 7.166 2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.670 6.745 -0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.065 6.624 0.349 1.00 0.00 H new ATOM 1162 N ASN A 78 9.503 4.092 1.582 1.00 0.00 N ATOM 1163 CA ASN A 78 9.822 2.685 1.702 1.00 0.00 C ATOM 1164 C ASN A 78 8.599 1.985 2.210 1.00 0.00 C ATOM 1165 O ASN A 78 8.522 1.607 3.374 1.00 0.00 O ATOM 1166 CB ASN A 78 10.962 2.400 2.651 1.00 0.00 C ATOM 1167 CG ASN A 78 11.082 0.910 2.857 1.00 0.00 C ATOM 1168 OD1 ASN A 78 10.178 0.268 3.387 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.190 0.359 2.432 1.00 0.00 N ATOM 0 H ASN A 78 10.256 4.660 1.193 1.00 0.00 H new ATOM 0 HA ASN A 78 10.136 2.334 0.719 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.893 2.799 2.248 1.00 0.00 H new ATOM 0 HB3 ASN A 78 10.788 2.897 3.605 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.332 -0.646 2.534 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.912 0.934 1.998 1.00 0.00 H new ATOM 1174 N HIS A 79 7.613 1.887 1.362 1.00 0.00 N ATOM 1175 CA HIS A 79 6.370 1.305 1.779 1.00 0.00 C ATOM 1176 C HIS A 79 6.592 0.082 2.633 1.00 0.00 C ATOM 1177 O HIS A 79 7.149 -0.926 2.206 1.00 0.00 O ATOM 1178 CB HIS A 79 5.457 1.051 0.588 1.00 0.00 C ATOM 1179 CG HIS A 79 5.114 2.337 -0.067 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.234 2.492 -1.108 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.592 3.565 0.214 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.212 3.793 -1.432 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.020 4.491 -0.655 1.00 0.00 N ATOM 0 H HIS A 79 7.645 2.198 0.391 1.00 0.00 H new ATOM 0 HA HIS A 79 5.851 2.022 2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.950 0.390 -0.125 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.548 0.546 0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.306 3.795 0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.612 4.215 -2.225 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.189 5.496 -0.685 1.00 0.00 H new ATOM 1191 N THR A 80 6.174 0.217 3.869 1.00 0.00 N ATOM 1192 CA THR A 80 6.328 -0.840 4.850 1.00 0.00 C ATOM 1193 C THR A 80 4.965 -1.386 5.277 1.00 0.00 C ATOM 1194 O THR A 80 4.880 -2.343 6.048 1.00 0.00 O ATOM 1195 CB THR A 80 7.127 -0.312 6.043 1.00 0.00 C ATOM 1196 OG1 THR A 80 6.316 0.496 6.878 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.329 0.516 5.618 1.00 0.00 C ATOM 0 H THR A 80 5.719 1.057 4.226 1.00 0.00 H new ATOM 0 HA THR A 80 6.878 -1.670 4.407 1.00 0.00 H new ATOM 0 HB THR A 80 7.475 -1.194 6.581 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.847 0.821 7.635 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.861 0.866 6.503 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.997 -0.096 5.012 1.00 0.00 H new ATOM 0 HG23 THR A 80 7.993 1.373 5.034 1.00 0.00 H new ATOM 1205 N ALA A 81 3.902 -0.783 4.744 1.00 0.00 N ATOM 1206 CA ALA A 81 2.542 -1.204 5.032 1.00 0.00 C ATOM 1207 C ALA A 81 1.592 -0.520 4.064 1.00 0.00 C ATOM 1208 O ALA A 81 1.438 0.691 4.108 1.00 0.00 O ATOM 1209 CB ALA A 81 2.165 -0.879 6.471 1.00 0.00 C ATOM 0 H ALA A 81 3.965 0.008 4.103 1.00 0.00 H new ATOM 0 HA ALA A 81 2.470 -2.285 4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.142 -1.204 6.661 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.843 -1.396 7.150 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.240 0.196 6.633 1.00 0.00 H new ATOM 1215 N CYS A 82 0.976 -1.293 3.178 1.00 0.00 N ATOM 1216 CA CYS A 82 0.056 -0.731 2.195 1.00 0.00 C ATOM 1217 C CYS A 82 -1.392 -0.923 2.635 1.00 0.00 C ATOM 1218 O CYS A 82 -1.703 -1.847 3.384 1.00 0.00 O ATOM 1219 CB CYS A 82 0.279 -1.377 0.825 1.00 0.00 C ATOM 1220 SG CYS A 82 0.146 -0.220 -0.580 1.00 0.00 S ATOM 0 H CYS A 82 1.095 -2.304 3.119 1.00 0.00 H new ATOM 0 HA CYS A 82 0.254 0.338 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.267 -1.837 0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.448 -2.178 0.691 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.274 -0.046 2.166 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.685 -0.130 2.519 1.00 0.00 C ATOM 1227 C HIS A 83 -4.544 0.666 1.541 1.00 0.00 C ATOM 1228 O HIS A 83 -4.461 1.892 1.479 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.906 0.383 3.942 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.642 1.847 4.097 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -4.520 2.710 4.720 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -2.587 2.601 3.709 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -4.017 3.932 4.706 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -2.845 3.892 4.100 1.00 0.00 N ATOM 0 H HIS A 83 -2.037 0.727 1.544 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.984 -1.177 2.465 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.934 0.174 4.239 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.258 -0.169 4.623 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.707 2.253 3.189 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -4.485 4.813 5.120 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.230 4.691 3.947 1.00 0.00 H new