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 64 SER OG : rot 170:sc= 0.356 USER MOD Set 1.2: A 80 THR OG1 : rot -131:sc= -4.68! USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.543! USER MOD Single : A 13 GLN : amide:sc= -0.518 X(o=-0.52,f=-0.44) USER MOD Single : A 15 ASN :FLIP amide:sc= -11.9! C(o=-14!,f=-12!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.44 K(o=-1.4,f=-5.6!) USER MOD Single : A 27 GLN : amide:sc= -2.67! C(o=-2.7!,f=-5.1!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 145:sc= -2.09! (180deg=-3.84!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.145 K(o=-0.14,f=-2) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -142:sc= 0 (180deg=-0.0125) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -9.9! C(o=-9.9!,f=-13!) USER MOD Single : A 79 HIS : no HD1:sc= -14.5! C(o=-14!,f=-15!) USER MOD Single : A 83 HIS : no HD1:sc= -12! C(o=-12!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 0.046 -3.650 -0.060 1.00 0.00 N ATOM 134 CA THR A 11 1.421 -3.851 0.376 1.00 0.00 C ATOM 135 C THR A 11 2.326 -2.825 -0.293 1.00 0.00 C ATOM 136 O THR A 11 1.931 -1.674 -0.471 1.00 0.00 O ATOM 137 CB THR A 11 1.870 -5.279 0.046 1.00 0.00 C ATOM 138 OG1 THR A 11 3.279 -5.403 0.127 1.00 0.00 O ATOM 139 CG2 THR A 11 1.444 -5.738 -1.332 1.00 0.00 C ATOM 0 HA THR A 11 1.485 -3.715 1.456 1.00 0.00 H new ATOM 0 HB THR A 11 1.381 -5.909 0.789 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.539 -6.323 -0.086 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.794 -6.756 -1.501 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.357 -5.711 -1.404 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.874 -5.077 -2.085 1.00 0.00 H new ATOM 147 N LEU A 12 3.528 -3.234 -0.670 1.00 0.00 N ATOM 148 CA LEU A 12 4.459 -2.328 -1.324 1.00 0.00 C ATOM 149 C LEU A 12 4.726 -2.783 -2.754 1.00 0.00 C ATOM 150 O LEU A 12 4.831 -3.980 -3.024 1.00 0.00 O ATOM 151 CB LEU A 12 5.761 -2.242 -0.531 1.00 0.00 C ATOM 152 CG LEU A 12 5.760 -1.216 0.609 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.387 -1.121 1.246 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.800 -1.585 1.650 1.00 0.00 C ATOM 0 H LEU A 12 3.880 -4.182 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 12 4.013 -1.334 -1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.981 -3.225 -0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.572 -1.999 -1.218 1.00 0.00 H new ATOM 0 HG LEU A 12 6.012 -0.241 0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.410 -0.387 2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.658 -0.813 0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.105 -2.094 1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.788 -0.848 2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.573 -2.570 2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.787 -1.602 1.188 1.00 0.00 H new ATOM 166 N GLN A 13 4.824 -1.825 -3.669 1.00 0.00 N ATOM 167 CA GLN A 13 5.065 -2.141 -5.070 1.00 0.00 C ATOM 168 C GLN A 13 6.503 -1.925 -5.435 1.00 0.00 C ATOM 169 O GLN A 13 6.833 -1.256 -6.415 1.00 0.00 O ATOM 170 CB GLN A 13 4.189 -1.311 -5.961 1.00 0.00 C ATOM 171 CG GLN A 13 2.801 -1.881 -6.076 1.00 0.00 C ATOM 172 CD GLN A 13 2.527 -2.502 -7.428 1.00 0.00 C ATOM 173 OE1 GLN A 13 2.297 -1.803 -8.416 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.550 -3.829 -7.473 1.00 0.00 N ATOM 0 H GLN A 13 4.741 -0.829 -3.466 1.00 0.00 H new ATOM 0 HA GLN A 13 4.823 -3.194 -5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.133 -0.295 -5.570 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.638 -1.246 -6.952 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.658 -2.634 -5.301 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.073 -1.091 -5.891 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.745 -4.365 -6.627 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.372 -4.313 -8.353 1.00 0.00 H new ATOM 183 N GLU A 14 7.332 -2.498 -4.612 1.00 0.00 N ATOM 184 CA GLU A 14 8.781 -2.418 -4.753 1.00 0.00 C ATOM 185 C GLU A 14 9.178 -1.600 -5.965 1.00 0.00 C ATOM 186 O GLU A 14 8.831 -1.918 -7.103 1.00 0.00 O ATOM 187 CB GLU A 14 9.411 -3.800 -4.847 1.00 0.00 C ATOM 188 CG GLU A 14 10.683 -3.943 -4.024 1.00 0.00 C ATOM 189 CD GLU A 14 10.807 -5.315 -3.387 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.006 -6.299 -4.131 1.00 0.00 O ATOM 191 OE2 GLU A 14 10.704 -5.403 -2.146 1.00 0.00 O ATOM 0 H GLU A 14 7.029 -3.046 -3.807 1.00 0.00 H new ATOM 0 HA GLU A 14 9.153 -1.922 -3.857 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.687 -4.544 -4.515 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.636 -4.018 -5.891 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.548 -3.762 -4.662 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.696 -3.181 -3.245 1.00 0.00 H new ATOM 198 N ASN A 15 9.906 -0.547 -5.695 1.00 0.00 N ATOM 199 CA ASN A 15 10.379 0.360 -6.722 1.00 0.00 C ATOM 200 C ASN A 15 11.106 -0.384 -7.834 1.00 0.00 C ATOM 201 O ASN A 15 12.114 -1.049 -7.593 1.00 0.00 O ATOM 202 CB ASN A 15 11.295 1.388 -6.095 1.00 0.00 C ATOM 203 CG ASN A 15 10.886 2.803 -6.419 1.00 0.00 C ATOM 204 OD1 ASN A 15 11.632 3.754 -5.885 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 9.916 3.037 -7.141 1.00 0.00 N flip ATOM 0 H ASN A 15 10.192 -0.289 -4.751 1.00 0.00 H new ATOM 0 HA ASN A 15 9.517 0.855 -7.169 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.300 1.254 -5.013 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.315 1.220 -6.441 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.372 2.267 -7.529 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.657 4.001 -7.351 1.00 0.00 H new ATOM 212 N PRO A 16 10.609 -0.275 -9.075 1.00 0.00 N ATOM 213 CA PRO A 16 11.220 -0.932 -10.223 1.00 0.00 C ATOM 214 C PRO A 16 12.391 -0.135 -10.783 1.00 0.00 C ATOM 215 O PRO A 16 12.830 -0.357 -11.911 1.00 0.00 O ATOM 216 CB PRO A 16 10.074 -0.996 -11.228 1.00 0.00 C ATOM 217 CG PRO A 16 9.232 0.199 -10.922 1.00 0.00 C ATOM 218 CD PRO A 16 9.417 0.504 -9.454 1.00 0.00 C ATOM 0 HA PRO A 16 11.640 -1.906 -9.974 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.444 -0.967 -12.253 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.505 -1.919 -11.121 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.533 1.050 -11.534 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.184 0.000 -11.146 1.00 0.00 H new ATOM 0 HD2 PRO A 16 9.566 1.570 -9.284 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.545 0.207 -8.872 1.00 0.00 H new ATOM 226 N PHE A 17 12.889 0.795 -9.980 1.00 0.00 N ATOM 227 CA PHE A 17 14.008 1.637 -10.378 1.00 0.00 C ATOM 228 C PHE A 17 15.150 1.527 -9.381 1.00 0.00 C ATOM 229 O PHE A 17 16.290 1.234 -9.741 1.00 0.00 O ATOM 230 CB PHE A 17 13.564 3.095 -10.466 1.00 0.00 C ATOM 231 CG PHE A 17 14.693 4.037 -10.769 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.141 4.210 -12.069 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.310 4.746 -9.751 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.186 5.071 -12.347 1.00 0.00 C ATOM 235 CE2 PHE A 17 16.355 5.609 -10.023 1.00 0.00 C ATOM 236 CZ PHE A 17 16.793 5.771 -11.323 1.00 0.00 C ATOM 0 H PHE A 17 12.533 0.986 -9.043 1.00 0.00 H new ATOM 0 HA PHE A 17 14.353 1.296 -11.354 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.802 3.190 -11.239 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.100 3.385 -9.523 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.668 3.666 -12.874 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.971 4.623 -8.733 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.527 5.196 -13.364 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.828 6.156 -9.221 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.609 6.444 -11.538 1.00 0.00 H new ATOM 246 N PHE A 18 14.825 1.781 -8.123 1.00 0.00 N ATOM 247 CA PHE A 18 15.801 1.734 -7.045 1.00 0.00 C ATOM 248 C PHE A 18 16.153 0.296 -6.678 1.00 0.00 C ATOM 249 O PHE A 18 17.052 0.054 -5.874 1.00 0.00 O ATOM 250 CB PHE A 18 15.240 2.452 -5.821 1.00 0.00 C ATOM 251 CG PHE A 18 16.202 3.411 -5.184 1.00 0.00 C ATOM 252 CD1 PHE A 18 16.532 4.593 -5.820 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.779 3.130 -3.956 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.420 5.483 -5.244 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.669 4.012 -3.375 1.00 0.00 C ATOM 256 CZ PHE A 18 17.992 5.190 -4.021 1.00 0.00 C ATOM 0 H PHE A 18 13.882 2.025 -7.821 1.00 0.00 H new ATOM 0 HA PHE A 18 16.710 2.229 -7.385 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.340 2.994 -6.111 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.940 1.709 -5.082 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.091 4.824 -6.778 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.530 2.211 -3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.666 6.405 -5.749 1.00 0.00 H new ATOM 0 HE2 PHE A 18 18.112 3.781 -2.417 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.690 5.880 -3.571 1.00 0.00 H new ATOM 266 N SER A 19 15.430 -0.652 -7.261 1.00 0.00 N ATOM 267 CA SER A 19 15.655 -2.065 -6.985 1.00 0.00 C ATOM 268 C SER A 19 17.073 -2.491 -7.351 1.00 0.00 C ATOM 269 O SER A 19 17.383 -2.717 -8.521 1.00 0.00 O ATOM 270 CB SER A 19 14.638 -2.917 -7.747 1.00 0.00 C ATOM 271 OG SER A 19 14.206 -4.020 -6.967 1.00 0.00 O ATOM 0 H SER A 19 14.682 -0.467 -7.929 1.00 0.00 H new ATOM 0 HA SER A 19 15.527 -2.219 -5.914 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.780 -2.304 -8.022 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.083 -3.276 -8.675 1.00 0.00 H new ATOM 0 HG SER A 19 13.556 -4.547 -7.477 1.00 0.00 H new ATOM 277 N GLN A 20 17.929 -2.610 -6.339 1.00 0.00 N ATOM 278 CA GLN A 20 19.311 -3.024 -6.551 1.00 0.00 C ATOM 279 C GLN A 20 19.570 -4.369 -5.875 1.00 0.00 C ATOM 280 O GLN A 20 18.689 -4.920 -5.216 1.00 0.00 O ATOM 281 CB GLN A 20 20.278 -1.973 -6.002 1.00 0.00 C ATOM 282 CG GLN A 20 19.611 -0.663 -5.623 1.00 0.00 C ATOM 283 CD GLN A 20 20.514 0.222 -4.789 1.00 0.00 C ATOM 284 OE1 GLN A 20 20.299 0.393 -3.589 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.536 0.790 -5.420 1.00 0.00 N ATOM 0 H GLN A 20 17.689 -2.425 -5.365 1.00 0.00 H new ATOM 0 HA GLN A 20 19.477 -3.126 -7.623 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.782 -2.380 -5.125 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.047 -1.775 -6.749 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.320 -0.131 -6.529 1.00 0.00 H new ATOM 0 HG3 GLN A 20 18.696 -0.871 -5.068 1.00 0.00 H new ATOM 0 HE21 GLN A 20 21.678 0.621 -6.416 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.179 1.395 -4.908 1.00 0.00 H new ATOM 294 N PRO A 21 20.788 -4.913 -6.024 1.00 0.00 N ATOM 295 CA PRO A 21 21.158 -6.195 -5.415 1.00 0.00 C ATOM 296 C PRO A 21 21.310 -6.079 -3.904 1.00 0.00 C ATOM 297 O PRO A 21 22.383 -6.324 -3.355 1.00 0.00 O ATOM 298 CB PRO A 21 22.503 -6.519 -6.064 1.00 0.00 C ATOM 299 CG PRO A 21 23.074 -5.190 -6.420 1.00 0.00 C ATOM 300 CD PRO A 21 21.901 -4.322 -6.786 1.00 0.00 C ATOM 0 HA PRO A 21 20.401 -6.963 -5.573 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.155 -7.060 -5.378 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.377 -7.146 -6.946 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.628 -4.766 -5.582 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.772 -5.275 -7.253 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.069 -3.281 -6.509 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.708 -4.339 -7.859 1.00 0.00 H new ATOM 308 N GLY A 22 20.226 -5.695 -3.242 1.00 0.00 N ATOM 309 CA GLY A 22 20.251 -5.540 -1.801 1.00 0.00 C ATOM 310 C GLY A 22 19.294 -4.474 -1.317 1.00 0.00 C ATOM 311 O GLY A 22 19.062 -4.340 -0.115 1.00 0.00 O ATOM 0 H GLY A 22 19.328 -5.488 -3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 22 19.998 -6.491 -1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.263 -5.287 -1.483 1.00 0.00 H new ATOM 315 N ALA A 23 18.739 -3.706 -2.249 1.00 0.00 N ATOM 316 CA ALA A 23 17.811 -2.647 -1.891 1.00 0.00 C ATOM 317 C ALA A 23 16.747 -2.448 -2.942 1.00 0.00 C ATOM 318 O ALA A 23 16.958 -1.814 -3.976 1.00 0.00 O ATOM 319 CB ALA A 23 18.567 -1.360 -1.633 1.00 0.00 C ATOM 0 H ALA A 23 18.916 -3.798 -3.249 1.00 0.00 H new ATOM 0 HA ALA A 23 17.299 -2.946 -0.976 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.863 -0.572 -1.365 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.272 -1.510 -0.815 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.111 -1.071 -2.532 1.00 0.00 H new ATOM 325 N PRO A 24 15.585 -3.025 -2.667 1.00 0.00 N ATOM 326 CA PRO A 24 14.425 -2.996 -3.518 1.00 0.00 C ATOM 327 C PRO A 24 13.351 -2.043 -3.014 1.00 0.00 C ATOM 328 O PRO A 24 12.379 -2.460 -2.389 1.00 0.00 O ATOM 329 CB PRO A 24 13.973 -4.445 -3.396 1.00 0.00 C ATOM 330 CG PRO A 24 14.354 -4.855 -1.996 1.00 0.00 C ATOM 331 CD PRO A 24 15.303 -3.813 -1.475 1.00 0.00 C ATOM 0 HA PRO A 24 14.624 -2.647 -4.531 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.899 -4.538 -3.556 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.462 -5.075 -4.139 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.471 -4.924 -1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.824 -5.838 -1.997 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.852 -3.210 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.207 -4.258 -1.059 1.00 0.00 H new ATOM 339 N ILE A 25 13.550 -0.764 -3.288 1.00 0.00 N ATOM 340 CA ILE A 25 12.639 0.278 -2.888 1.00 0.00 C ATOM 341 C ILE A 25 11.188 -0.094 -3.094 1.00 0.00 C ATOM 342 O ILE A 25 10.870 -1.248 -3.358 1.00 0.00 O ATOM 343 CB ILE A 25 12.994 1.550 -3.638 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.355 1.967 -3.170 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.990 2.649 -3.360 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.413 2.021 -1.674 1.00 0.00 C ATOM 0 H ILE A 25 14.362 -0.423 -3.802 1.00 0.00 H new ATOM 0 HA ILE A 25 12.750 0.434 -1.815 1.00 0.00 H new ATOM 0 HB ILE A 25 12.981 1.369 -4.713 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.102 1.266 -3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.602 2.945 -3.583 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.271 3.547 -3.911 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.999 2.325 -3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.977 2.868 -2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.411 2.326 -1.359 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.681 2.741 -1.307 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.189 1.036 -1.265 1.00 0.00 H new ATOM 358 N LEU A 26 10.298 0.867 -2.874 1.00 0.00 N ATOM 359 CA LEU A 26 8.885 0.586 -2.934 1.00 0.00 C ATOM 360 C LEU A 26 8.018 1.759 -3.301 1.00 0.00 C ATOM 361 O LEU A 26 8.451 2.746 -3.890 1.00 0.00 O ATOM 362 CB LEU A 26 8.515 0.117 -1.554 1.00 0.00 C ATOM 363 CG LEU A 26 9.744 -0.120 -0.702 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.469 0.177 0.754 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.249 -1.543 -0.871 1.00 0.00 C ATOM 0 H LEU A 26 10.535 1.835 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 26 8.711 -0.145 -3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.876 0.859 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.936 -0.804 -1.624 1.00 0.00 H new ATOM 0 HG LEU A 26 10.521 0.565 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.371 -0.003 1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.168 1.219 0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.669 -0.471 1.113 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.132 -1.692 -0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.471 -2.244 -0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.507 -1.716 -1.916 1.00 0.00 H new ATOM 377 N GLN A 27 6.764 1.598 -2.929 1.00 0.00 N ATOM 378 CA GLN A 27 5.742 2.598 -3.185 1.00 0.00 C ATOM 379 C GLN A 27 4.337 2.022 -2.966 1.00 0.00 C ATOM 380 O GLN A 27 3.495 2.046 -3.861 1.00 0.00 O ATOM 381 CB GLN A 27 5.903 3.132 -4.610 1.00 0.00 C ATOM 382 CG GLN A 27 4.681 3.866 -5.138 1.00 0.00 C ATOM 383 CD GLN A 27 3.914 3.054 -6.163 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.432 2.085 -6.717 1.00 0.00 O ATOM 385 NE2 GLN A 27 2.672 3.447 -6.422 1.00 0.00 N ATOM 0 H GLN A 27 6.423 0.770 -2.440 1.00 0.00 H new ATOM 0 HA GLN A 27 5.865 3.421 -2.481 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.759 3.806 -4.640 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.129 2.299 -5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.021 4.111 -4.306 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.993 4.809 -5.586 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.282 4.256 -5.939 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.108 2.939 -7.104 1.00 0.00 H new ATOM 394 N CYS A 28 4.108 1.509 -1.754 1.00 0.00 N ATOM 395 CA CYS A 28 2.824 0.914 -1.353 1.00 0.00 C ATOM 396 C CYS A 28 1.946 0.534 -2.545 1.00 0.00 C ATOM 397 O CYS A 28 1.542 1.388 -3.333 1.00 0.00 O ATOM 398 CB CYS A 28 2.044 1.865 -0.435 1.00 0.00 C ATOM 399 SG CYS A 28 1.057 1.016 0.848 1.00 0.00 S ATOM 0 H CYS A 28 4.812 1.493 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 28 3.072 -0.002 -0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.746 2.542 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.379 2.478 -1.044 1.00 0.00 H new ATOM 404 N MET A 29 1.634 -0.754 -2.654 1.00 0.00 N ATOM 405 CA MET A 29 0.787 -1.247 -3.732 1.00 0.00 C ATOM 406 C MET A 29 -0.670 -0.850 -3.505 1.00 0.00 C ATOM 407 O MET A 29 -1.109 0.209 -3.952 1.00 0.00 O ATOM 408 CB MET A 29 0.903 -2.770 -3.848 1.00 0.00 C ATOM 409 CG MET A 29 0.306 -3.326 -5.130 1.00 0.00 C ATOM 410 SD MET A 29 -1.415 -3.830 -4.934 1.00 0.00 S ATOM 411 CE MET A 29 -1.231 -5.602 -4.754 1.00 0.00 C ATOM 0 H MET A 29 1.956 -1.475 -2.008 1.00 0.00 H new ATOM 0 HA MET A 29 1.127 -0.794 -4.663 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.955 -3.052 -3.794 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.405 -3.231 -2.995 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.373 -2.572 -5.914 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.896 -4.181 -5.460 1.00 0.00 H new ATOM 0 HE1 MET A 29 -2.212 -6.058 -4.624 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.756 -6.011 -5.646 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.612 -5.817 -3.883 1.00 0.00 H new ATOM 894 N VAL A 61 -1.023 4.159 2.957 1.00 0.00 N ATOM 895 CA VAL A 61 -0.153 5.296 3.223 1.00 0.00 C ATOM 896 C VAL A 61 0.972 4.891 4.163 1.00 0.00 C ATOM 897 O VAL A 61 1.040 5.349 5.304 1.00 0.00 O ATOM 898 CB VAL A 61 -0.941 6.469 3.838 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.931 5.956 4.872 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.003 7.493 4.451 1.00 0.00 C ATOM 0 HA VAL A 61 0.268 5.622 2.272 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.500 6.964 3.043 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.480 6.796 5.298 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.631 5.269 4.396 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.393 5.435 5.664 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.576 8.311 4.879 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.595 7.019 5.234 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.667 7.883 3.680 1.00 0.00 H new ATOM 910 N ALA A 62 1.843 4.012 3.671 1.00 0.00 N ATOM 911 CA ALA A 62 2.971 3.509 4.448 1.00 0.00 C ATOM 912 C ALA A 62 2.982 4.036 5.857 1.00 0.00 C ATOM 913 O ALA A 62 3.397 5.163 6.127 1.00 0.00 O ATOM 914 CB ALA A 62 4.291 3.813 3.760 1.00 0.00 C ATOM 0 H ALA A 62 1.786 3.631 2.727 1.00 0.00 H new ATOM 0 HA ALA A 62 2.846 2.428 4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.113 3.426 4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.307 3.340 2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.402 4.891 3.645 1.00 0.00 H new ATOM 920 N LYS A 63 2.572 3.167 6.752 1.00 0.00 N ATOM 921 CA LYS A 63 2.572 3.466 8.159 1.00 0.00 C ATOM 922 C LYS A 63 3.910 4.035 8.487 1.00 0.00 C ATOM 923 O LYS A 63 4.050 5.033 9.195 1.00 0.00 O ATOM 924 CB LYS A 63 2.413 2.191 8.957 1.00 0.00 C ATOM 925 CG LYS A 63 1.953 1.016 8.151 1.00 0.00 C ATOM 926 CD LYS A 63 0.855 0.236 8.856 1.00 0.00 C ATOM 927 CE LYS A 63 1.429 -0.771 9.841 1.00 0.00 C ATOM 928 NZ LYS A 63 1.960 -1.982 9.154 1.00 0.00 N ATOM 0 H LYS A 63 2.230 2.234 6.522 1.00 0.00 H new ATOM 0 HA LYS A 63 1.759 4.152 8.395 1.00 0.00 H new ATOM 0 HB2 LYS A 63 3.367 1.946 9.424 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.700 2.366 9.763 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.589 1.361 7.183 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.799 0.356 7.957 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.197 0.927 9.383 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.245 -0.284 8.117 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.227 -0.301 10.416 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.656 -1.066 10.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.799 -2.329 9.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.231 -2.723 9.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.221 -1.740 8.177 1.00 0.00 H new ATOM 942 N SER A 64 4.900 3.366 7.933 1.00 0.00 N ATOM 943 CA SER A 64 6.255 3.748 8.114 1.00 0.00 C ATOM 944 C SER A 64 6.912 3.929 6.761 1.00 0.00 C ATOM 945 O SER A 64 6.266 3.780 5.725 1.00 0.00 O ATOM 946 CB SER A 64 6.998 2.709 8.950 1.00 0.00 C ATOM 947 OG SER A 64 8.276 3.180 9.338 1.00 0.00 O ATOM 0 H SER A 64 4.771 2.542 7.346 1.00 0.00 H new ATOM 0 HA SER A 64 6.294 4.694 8.653 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.413 2.466 9.837 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.106 1.788 8.377 1.00 0.00 H new ATOM 0 HG SER A 64 8.663 2.569 10.000 1.00 0.00 H new ATOM 953 N TYR A 65 8.186 4.258 6.764 1.00 0.00 N ATOM 954 CA TYR A 65 8.895 4.463 5.517 1.00 0.00 C ATOM 955 C TYR A 65 10.388 4.405 5.709 1.00 0.00 C ATOM 956 O TYR A 65 10.899 4.605 6.811 1.00 0.00 O ATOM 957 CB TYR A 65 8.534 5.818 4.929 1.00 0.00 C ATOM 958 CG TYR A 65 8.322 6.891 5.973 1.00 0.00 C ATOM 959 CD1 TYR A 65 9.391 7.633 6.461 1.00 0.00 C ATOM 960 CD2 TYR A 65 7.054 7.160 6.473 1.00 0.00 C ATOM 961 CE1 TYR A 65 9.201 8.615 7.417 1.00 0.00 C ATOM 962 CE2 TYR A 65 6.856 8.138 7.429 1.00 0.00 C ATOM 963 CZ TYR A 65 7.931 8.862 7.897 1.00 0.00 C ATOM 964 OH TYR A 65 7.739 9.839 8.850 1.00 0.00 O ATOM 0 H TYR A 65 8.748 4.388 7.605 1.00 0.00 H new ATOM 0 HA TYR A 65 8.597 3.662 4.840 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.327 6.134 4.251 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.626 5.717 4.334 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.386 7.440 6.088 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.209 6.595 6.108 1.00 0.00 H new ATOM 0 HE1 TYR A 65 10.041 9.185 7.785 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.864 8.334 7.807 1.00 0.00 H new ATOM 0 HH TYR A 65 6.788 9.888 9.081 1.00 0.00 H new ATOM 974 N ASN A 66 11.084 4.180 4.614 1.00 0.00 N ATOM 975 CA ASN A 66 12.534 4.153 4.646 1.00 0.00 C ATOM 976 C ASN A 66 13.032 4.971 3.487 1.00 0.00 C ATOM 977 O ASN A 66 14.104 4.749 2.925 1.00 0.00 O ATOM 978 CB ASN A 66 13.059 2.729 4.600 1.00 0.00 C ATOM 979 CG ASN A 66 14.518 2.630 4.994 1.00 0.00 C ATOM 980 OD1 ASN A 66 15.193 3.642 5.186 1.00 0.00 O ATOM 981 ND2 ASN A 66 15.013 1.405 5.114 1.00 0.00 N ATOM 0 H ASN A 66 10.674 4.014 3.695 1.00 0.00 H new ATOM 0 HA ASN A 66 12.900 4.579 5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 66 12.464 2.105 5.267 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.931 2.332 3.593 1.00 0.00 H new ATOM 0 HD21 ASN A 66 15.990 1.273 5.375 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.416 0.595 4.945 1.00 0.00 H new ATOM 988 N ARG A 67 12.187 5.921 3.168 1.00 0.00 N ATOM 989 CA ARG A 67 12.386 6.872 2.090 1.00 0.00 C ATOM 990 C ARG A 67 13.760 6.749 1.450 1.00 0.00 C ATOM 991 O ARG A 67 14.788 6.731 2.128 1.00 0.00 O ATOM 992 CB ARG A 67 12.168 8.279 2.629 1.00 0.00 C ATOM 993 CG ARG A 67 11.313 9.157 1.735 1.00 0.00 C ATOM 994 CD ARG A 67 11.984 10.494 1.467 1.00 0.00 C ATOM 995 NE ARG A 67 12.106 11.302 2.679 1.00 0.00 N ATOM 996 CZ ARG A 67 11.123 12.056 3.165 1.00 0.00 C ATOM 997 NH1 ARG A 67 9.942 12.082 2.561 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.321 12.781 4.256 1.00 0.00 N ATOM 0 H ARG A 67 11.309 6.062 3.667 1.00 0.00 H new ATOM 0 HA ARG A 67 11.662 6.654 1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 67 11.699 8.212 3.611 1.00 0.00 H new ATOM 0 HB3 ARG A 67 13.137 8.757 2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.127 8.646 0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 67 10.343 9.322 2.204 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.974 10.324 1.044 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.410 11.044 0.722 1.00 0.00 H new ATOM 0 HE ARG A 67 12.994 11.287 3.180 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.786 11.523 1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 67 9.190 12.661 2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 67 12.227 12.761 4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 67 10.567 13.359 4.628 1.00 0.00 H new ATOM 1012 N VAL A 68 13.753 6.673 0.130 1.00 0.00 N ATOM 1013 CA VAL A 68 14.976 6.558 -0.648 1.00 0.00 C ATOM 1014 C VAL A 68 14.887 7.413 -1.899 1.00 0.00 C ATOM 1015 O VAL A 68 15.182 6.953 -3.001 1.00 0.00 O ATOM 1016 CB VAL A 68 15.246 5.097 -1.064 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.056 4.144 0.110 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.348 4.697 -2.231 1.00 0.00 C ATOM 0 H VAL A 68 12.902 6.689 -0.432 1.00 0.00 H new ATOM 0 HA VAL A 68 15.795 6.902 -0.017 1.00 0.00 H new ATOM 0 HB VAL A 68 16.285 5.027 -1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.253 3.122 -0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.747 4.410 0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.032 4.217 0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.553 3.663 -2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.303 4.793 -1.936 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.546 5.349 -3.082 1.00 0.00 H new ATOM 1028 N THR A 69 14.462 8.657 -1.719 1.00 0.00 N ATOM 1029 CA THR A 69 14.307 9.584 -2.832 1.00 0.00 C ATOM 1030 C THR A 69 15.037 9.089 -4.067 1.00 0.00 C ATOM 1031 O THR A 69 16.258 8.929 -4.063 1.00 0.00 O ATOM 1032 CB THR A 69 14.807 10.973 -2.476 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.060 11.525 -1.407 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.727 11.927 -3.649 1.00 0.00 C ATOM 0 H THR A 69 14.218 9.048 -0.809 1.00 0.00 H new ATOM 0 HA THR A 69 13.240 9.640 -3.047 1.00 0.00 H new ATOM 0 HB THR A 69 15.850 10.852 -2.184 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.402 12.419 -1.196 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.095 12.907 -3.346 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.337 11.548 -4.469 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.691 12.014 -3.977 1.00 0.00 H new ATOM 1042 N VAL A 70 14.280 8.846 -5.118 1.00 0.00 N ATOM 1043 CA VAL A 70 14.843 8.366 -6.364 1.00 0.00 C ATOM 1044 C VAL A 70 14.568 9.308 -7.504 1.00 0.00 C ATOM 1045 O VAL A 70 14.287 10.489 -7.313 1.00 0.00 O ATOM 1046 CB VAL A 70 14.315 6.972 -6.739 1.00 0.00 C ATOM 1047 CG1 VAL A 70 14.313 6.061 -5.523 1.00 0.00 C ATOM 1048 CG2 VAL A 70 12.919 7.048 -7.330 1.00 0.00 C ATOM 0 H VAL A 70 13.268 8.974 -5.134 1.00 0.00 H new ATOM 0 HA VAL A 70 15.918 8.307 -6.197 1.00 0.00 H new ATOM 0 HB VAL A 70 14.982 6.559 -7.496 1.00 0.00 H new ATOM 0 HG11 VAL A 70 13.936 5.078 -5.805 1.00 0.00 H new ATOM 0 HG12 VAL A 70 15.329 5.964 -5.139 1.00 0.00 H new ATOM 0 HG13 VAL A 70 13.673 6.487 -4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 70 12.576 6.045 -7.584 1.00 0.00 H new ATOM 0 HG22 VAL A 70 12.239 7.490 -6.602 1.00 0.00 H new ATOM 0 HG23 VAL A 70 12.938 7.664 -8.229 1.00 0.00 H new ATOM 1058 N MET A 71 14.686 8.757 -8.688 1.00 0.00 N ATOM 1059 CA MET A 71 14.488 9.486 -9.915 1.00 0.00 C ATOM 1060 C MET A 71 13.832 10.840 -9.698 1.00 0.00 C ATOM 1061 O MET A 71 12.814 10.953 -9.014 1.00 0.00 O ATOM 1062 CB MET A 71 13.659 8.664 -10.887 1.00 0.00 C ATOM 1063 CG MET A 71 14.512 7.730 -11.707 1.00 0.00 C ATOM 1064 SD MET A 71 13.692 7.158 -13.206 1.00 0.00 S ATOM 1065 CE MET A 71 13.927 8.575 -14.274 1.00 0.00 C ATOM 0 H MET A 71 14.926 7.775 -8.827 1.00 0.00 H new ATOM 0 HA MET A 71 15.478 9.670 -10.333 1.00 0.00 H new ATOM 0 HB2 MET A 71 12.918 8.087 -10.334 1.00 0.00 H new ATOM 0 HB3 MET A 71 13.111 9.332 -11.551 1.00 0.00 H new ATOM 0 HG2 MET A 71 15.439 8.237 -11.977 1.00 0.00 H new ATOM 0 HG3 MET A 71 14.786 6.868 -11.098 1.00 0.00 H new ATOM 0 HE1 MET A 71 13.034 8.726 -14.880 1.00 0.00 H new ATOM 0 HE2 MET A 71 14.108 9.462 -13.667 1.00 0.00 H new ATOM 0 HE3 MET A 71 14.783 8.401 -14.926 1.00 0.00 H new ATOM 1075 N GLY A 72 14.418 11.860 -10.305 1.00 0.00 N ATOM 1076 CA GLY A 72 13.885 13.198 -10.198 1.00 0.00 C ATOM 1077 C GLY A 72 13.379 13.531 -8.806 1.00 0.00 C ATOM 1078 O GLY A 72 12.523 14.400 -8.643 1.00 0.00 O ATOM 0 H GLY A 72 15.261 11.782 -10.874 1.00 0.00 H new ATOM 0 HA2 GLY A 72 14.658 13.914 -10.477 1.00 0.00 H new ATOM 0 HA3 GLY A 72 13.070 13.315 -10.912 1.00 0.00 H new ATOM 1082 N GLY A 73 13.912 12.845 -7.801 1.00 0.00 N ATOM 1083 CA GLY A 73 13.496 13.097 -6.432 1.00 0.00 C ATOM 1084 C GLY A 73 12.250 12.325 -6.043 1.00 0.00 C ATOM 1085 O GLY A 73 11.404 12.828 -5.306 1.00 0.00 O ATOM 0 H GLY A 73 14.622 12.121 -7.908 1.00 0.00 H new ATOM 0 HA2 GLY A 73 14.308 12.831 -5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 73 13.311 14.164 -6.304 1.00 0.00 H new ATOM 1089 N PHE A 74 12.139 11.098 -6.537 1.00 0.00 N ATOM 1090 CA PHE A 74 10.991 10.252 -6.238 1.00 0.00 C ATOM 1091 C PHE A 74 11.072 9.713 -4.819 1.00 0.00 C ATOM 1092 O PHE A 74 12.039 9.051 -4.449 1.00 0.00 O ATOM 1093 CB PHE A 74 10.918 9.094 -7.229 1.00 0.00 C ATOM 1094 CG PHE A 74 9.962 9.329 -8.363 1.00 0.00 C ATOM 1095 CD1 PHE A 74 9.491 10.603 -8.639 1.00 0.00 C ATOM 1096 CD2 PHE A 74 9.536 8.274 -9.155 1.00 0.00 C ATOM 1097 CE1 PHE A 74 8.613 10.821 -9.684 1.00 0.00 C ATOM 1098 CE2 PHE A 74 8.656 8.487 -10.200 1.00 0.00 C ATOM 1099 CZ PHE A 74 8.195 9.761 -10.465 1.00 0.00 C ATOM 0 H PHE A 74 12.832 10.666 -7.148 1.00 0.00 H new ATOM 0 HA PHE A 74 10.089 10.858 -6.328 1.00 0.00 H new ATOM 0 HB2 PHE A 74 11.913 8.912 -7.636 1.00 0.00 H new ATOM 0 HB3 PHE A 74 10.621 8.190 -6.697 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.814 11.435 -8.031 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.895 7.276 -8.954 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.254 11.819 -9.890 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.329 7.657 -10.809 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.509 9.929 -11.282 1.00 0.00 H new ATOM 1109 N LYS A 75 10.054 10.001 -4.025 1.00 0.00 N ATOM 1110 CA LYS A 75 10.020 9.551 -2.640 1.00 0.00 C ATOM 1111 C LYS A 75 9.163 8.300 -2.472 1.00 0.00 C ATOM 1112 O LYS A 75 7.935 8.356 -2.557 1.00 0.00 O ATOM 1113 CB LYS A 75 9.485 10.664 -1.738 1.00 0.00 C ATOM 1114 CG LYS A 75 10.133 12.014 -1.988 1.00 0.00 C ATOM 1115 CD LYS A 75 9.245 12.909 -2.837 1.00 0.00 C ATOM 1116 CE LYS A 75 8.863 14.176 -2.091 1.00 0.00 C ATOM 1117 NZ LYS A 75 9.955 15.186 -2.122 1.00 0.00 N ATOM 0 H LYS A 75 9.240 10.544 -4.314 1.00 0.00 H new ATOM 0 HA LYS A 75 11.041 9.302 -2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.409 10.754 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.641 10.383 -0.697 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.339 12.502 -1.035 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.092 11.872 -2.487 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.764 13.170 -3.759 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.344 12.366 -3.121 1.00 0.00 H new ATOM 0 HE2 LYS A 75 7.962 14.601 -2.534 1.00 0.00 H new ATOM 0 HE3 LYS A 75 8.624 13.931 -1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.656 16.036 -1.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 10.807 14.790 -1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.166 15.439 -3.108 1.00 0.00 H new ATOM 1131 N VAL A 76 9.820 7.177 -2.202 1.00 0.00 N ATOM 1132 CA VAL A 76 9.129 5.907 -1.984 1.00 0.00 C ATOM 1133 C VAL A 76 9.004 5.659 -0.517 1.00 0.00 C ATOM 1134 O VAL A 76 8.695 4.547 -0.088 1.00 0.00 O ATOM 1135 CB VAL A 76 9.922 4.720 -2.575 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.079 4.874 -4.079 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.276 4.693 -1.885 1.00 0.00 C ATOM 0 H VAL A 76 10.836 7.119 -2.128 1.00 0.00 H new ATOM 0 HA VAL A 76 8.156 5.978 -2.470 1.00 0.00 H new ATOM 0 HB VAL A 76 9.393 3.782 -2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.640 4.028 -4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.095 4.907 -4.546 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.615 5.798 -4.296 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.868 3.865 -2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.798 5.632 -2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.135 4.562 -0.812 1.00 0.00 H new ATOM 1147 N GLU A 77 9.296 6.694 0.242 1.00 0.00 N ATOM 1148 CA GLU A 77 9.283 6.584 1.696 1.00 0.00 C ATOM 1149 C GLU A 77 9.531 5.125 1.998 1.00 0.00 C ATOM 1150 O GLU A 77 8.844 4.507 2.807 1.00 0.00 O ATOM 1151 CB GLU A 77 7.940 7.048 2.269 1.00 0.00 C ATOM 1152 CG GLU A 77 8.073 8.072 3.383 1.00 0.00 C ATOM 1153 CD GLU A 77 8.053 9.498 2.867 1.00 0.00 C ATOM 1154 OE1 GLU A 77 7.722 9.694 1.678 1.00 0.00 O ATOM 1155 OE2 GLU A 77 8.366 10.418 3.651 1.00 0.00 O ATOM 0 H GLU A 77 9.544 7.617 -0.114 1.00 0.00 H new ATOM 0 HA GLU A 77 10.042 7.218 2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.340 7.474 1.465 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.397 6.181 2.647 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.260 7.936 4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 77 9.004 7.898 3.923 1.00 0.00 H new ATOM 1162 N ASN A 78 10.483 4.583 1.231 1.00 0.00 N ATOM 1163 CA ASN A 78 10.815 3.175 1.255 1.00 0.00 C ATOM 1164 C ASN A 78 9.955 2.485 2.275 1.00 0.00 C ATOM 1165 O ASN A 78 10.407 2.054 3.336 1.00 0.00 O ATOM 1166 CB ASN A 78 12.286 2.901 1.488 1.00 0.00 C ATOM 1167 CG ASN A 78 12.554 1.450 1.187 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.246 0.973 0.097 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.121 0.736 2.137 1.00 0.00 N ATOM 0 H ASN A 78 11.044 5.124 0.573 1.00 0.00 H new ATOM 0 HA ASN A 78 10.609 2.771 0.264 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.896 3.540 0.849 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.556 3.130 2.519 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.320 -0.252 1.982 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.361 1.171 3.028 1.00 0.00 H new ATOM 1174 N HIS A 79 8.686 2.453 1.937 1.00 0.00 N ATOM 1175 CA HIS A 79 7.669 1.901 2.789 1.00 0.00 C ATOM 1176 C HIS A 79 8.110 0.683 3.547 1.00 0.00 C ATOM 1177 O HIS A 79 8.480 -0.343 2.986 1.00 0.00 O ATOM 1178 CB HIS A 79 6.416 1.607 1.990 1.00 0.00 C ATOM 1179 CG HIS A 79 5.898 2.839 1.360 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.801 2.900 0.542 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.383 4.090 1.448 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.655 4.175 0.156 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.593 4.943 0.682 1.00 0.00 N ATOM 0 H HIS A 79 8.332 2.815 1.052 1.00 0.00 H new ATOM 0 HA HIS A 79 7.456 2.661 3.541 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.634 0.864 1.223 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.655 1.178 2.642 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.248 4.386 2.022 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.873 4.529 -0.499 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.713 5.948 0.554 1.00 0.00 H new ATOM 1191 N THR A 80 8.026 0.819 4.844 1.00 0.00 N ATOM 1192 CA THR A 80 8.369 -0.258 5.742 1.00 0.00 C ATOM 1193 C THR A 80 7.089 -0.875 6.298 1.00 0.00 C ATOM 1194 O THR A 80 7.026 -2.081 6.534 1.00 0.00 O ATOM 1195 CB THR A 80 9.298 0.246 6.840 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.565 0.820 7.906 1.00 0.00 O ATOM 1197 CG2 THR A 80 10.276 1.283 6.327 1.00 0.00 C ATOM 0 H THR A 80 7.720 1.674 5.309 1.00 0.00 H new ATOM 0 HA THR A 80 8.910 -1.037 5.206 1.00 0.00 H new ATOM 0 HB THR A 80 9.851 -0.625 7.191 1.00 0.00 H new ATOM 0 HG1 THR A 80 8.947 1.694 8.133 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.918 1.613 7.144 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.889 0.847 5.538 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.726 2.136 5.929 1.00 0.00 H new ATOM 1205 N ALA A 81 6.050 -0.049 6.465 1.00 0.00 N ATOM 1206 CA ALA A 81 4.773 -0.525 6.939 1.00 0.00 C ATOM 1207 C ALA A 81 3.670 0.238 6.220 1.00 0.00 C ATOM 1208 O ALA A 81 3.757 1.453 6.069 1.00 0.00 O ATOM 1209 CB ALA A 81 4.677 -0.348 8.446 1.00 0.00 C ATOM 0 H ALA A 81 6.082 0.953 6.275 1.00 0.00 H new ATOM 0 HA ALA A 81 4.664 -1.588 6.726 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.710 -0.710 8.794 1.00 0.00 H new ATOM 0 HB2 ALA A 81 5.472 -0.915 8.930 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.780 0.708 8.696 1.00 0.00 H new ATOM 1215 N CYS A 82 2.636 -0.466 5.773 1.00 0.00 N ATOM 1216 CA CYS A 82 1.531 0.182 5.072 1.00 0.00 C ATOM 1217 C CYS A 82 0.204 -0.123 5.753 1.00 0.00 C ATOM 1218 O CYS A 82 -0.069 -1.265 6.123 1.00 0.00 O ATOM 1219 CB CYS A 82 1.489 -0.243 3.600 1.00 0.00 C ATOM 1220 SG CYS A 82 2.293 0.940 2.462 1.00 0.00 S ATOM 0 H CYS A 82 2.539 -1.476 5.881 1.00 0.00 H new ATOM 0 HA CYS A 82 1.697 1.259 5.111 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.973 -1.215 3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.449 -0.372 3.299 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.614 0.910 5.928 1.00 0.00 N ATOM 1226 CA HIS A 83 -1.907 0.750 6.577 1.00 0.00 C ATOM 1227 C HIS A 83 -3.049 1.147 5.647 1.00 0.00 C ATOM 1228 O HIS A 83 -3.269 2.328 5.382 1.00 0.00 O ATOM 1229 CB HIS A 83 -1.972 1.582 7.858 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.536 3.003 7.679 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -2.307 4.081 8.066 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -0.404 3.524 7.152 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -1.667 5.201 7.783 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -0.510 4.890 7.229 1.00 0.00 N ATOM 0 H HIS A 83 -0.404 1.863 5.630 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.019 -0.305 6.828 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.994 1.570 8.236 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.346 1.113 8.617 1.00 0.00 H new ATOM 0 HD2 HIS A 83 0.428 2.968 6.746 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.029 6.201 7.973 1.00 0.00 H new ATOM 0 HE2 HIS A 83 0.192 5.557 6.910 1.00 0.00 H new