USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 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 66 ASN : amide:sc= -1.61 K(o=-12,f=-13) USER MOD Set 1.2: A 78 ASN : amide:sc= -10.2! C(o=-12!,f=-13!) USER MOD Single : A 11 THR OG1 : rot 29:sc= -0.0961! USER MOD Single : A 13 GLN : amide:sc= -1.54 K(o=-1.5,f=-2.3!) USER MOD Single : A 15 ASN :FLIP amide:sc= -12.2! C(o=-18!,f=-12!) USER MOD Single : A 19 SER OG : rot 53:sc= 0.177 USER MOD Single : A 20 GLN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 27 GLN :FLIP amide:sc= 0.031! C(o=-1.8!,f=0.031!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.0387 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -109:sc= -3.41! (180deg=-7.13!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 HIS : no HE2:sc= -21.6! C(o=-22!,f=-25!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -4.2! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.98 F(o=-6.1,f=-2) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 0.001 -3.377 -1.133 1.00 0.00 N ATOM 134 CA THR A 11 1.332 -3.593 -0.583 1.00 0.00 C ATOM 135 C THR A 11 2.310 -2.596 -1.179 1.00 0.00 C ATOM 136 O THR A 11 1.933 -1.475 -1.507 1.00 0.00 O ATOM 137 CB THR A 11 1.802 -5.019 -0.863 1.00 0.00 C ATOM 138 OG1 THR A 11 3.109 -5.226 -0.360 1.00 0.00 O ATOM 139 CG2 THR A 11 1.818 -5.363 -2.337 1.00 0.00 C ATOM 0 HA THR A 11 1.289 -3.447 0.496 1.00 0.00 H new ATOM 0 HB THR A 11 1.081 -5.664 -0.362 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.258 -4.644 0.414 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.161 -6.389 -2.467 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.812 -5.262 -2.745 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.492 -4.686 -2.861 1.00 0.00 H new ATOM 147 N LEU A 12 3.562 -3.009 -1.318 1.00 0.00 N ATOM 148 CA LEU A 12 4.591 -2.145 -1.879 1.00 0.00 C ATOM 149 C LEU A 12 5.037 -2.653 -3.245 1.00 0.00 C ATOM 150 O LEU A 12 5.262 -3.849 -3.431 1.00 0.00 O ATOM 151 CB LEU A 12 5.781 -2.065 -0.929 1.00 0.00 C ATOM 152 CG LEU A 12 5.599 -1.113 0.254 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.241 -1.331 0.901 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.713 -1.314 1.266 1.00 0.00 C ATOM 0 H LEU A 12 3.890 -3.937 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 12 4.173 -1.147 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.988 -3.064 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.659 -1.754 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 12 5.646 -0.087 -0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.124 -0.647 1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.455 -1.144 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.168 -2.359 1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.572 -0.630 2.103 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.693 -2.341 1.629 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.675 -1.115 0.793 1.00 0.00 H new ATOM 166 N GLN A 13 5.151 -1.738 -4.201 1.00 0.00 N ATOM 167 CA GLN A 13 5.557 -2.100 -5.555 1.00 0.00 C ATOM 168 C GLN A 13 7.021 -1.851 -5.783 1.00 0.00 C ATOM 169 O GLN A 13 7.417 -1.195 -6.745 1.00 0.00 O ATOM 170 CB GLN A 13 4.773 -1.324 -6.571 1.00 0.00 C ATOM 171 CG GLN A 13 3.289 -1.459 -6.375 1.00 0.00 C ATOM 172 CD GLN A 13 2.598 -2.124 -7.550 1.00 0.00 C ATOM 173 OE1 GLN A 13 1.661 -1.574 -8.128 1.00 0.00 O ATOM 174 NE2 GLN A 13 3.059 -3.317 -7.910 1.00 0.00 N ATOM 0 H GLN A 13 4.969 -0.744 -4.065 1.00 0.00 H new ATOM 0 HA GLN A 13 5.359 -3.166 -5.668 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.050 -0.271 -6.513 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.038 -1.669 -7.571 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.098 -2.038 -5.472 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.857 -0.471 -6.217 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.838 -3.737 -7.403 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.634 -3.813 -8.693 1.00 0.00 H new ATOM 183 N GLU A 14 7.796 -2.375 -4.880 1.00 0.00 N ATOM 184 CA GLU A 14 9.248 -2.239 -4.916 1.00 0.00 C ATOM 185 C GLU A 14 9.692 -1.421 -6.112 1.00 0.00 C ATOM 186 O GLU A 14 9.467 -1.783 -7.268 1.00 0.00 O ATOM 187 CB GLU A 14 9.939 -3.589 -4.945 1.00 0.00 C ATOM 188 CG GLU A 14 11.449 -3.501 -4.778 1.00 0.00 C ATOM 189 CD GLU A 14 12.161 -4.739 -5.283 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.489 -5.609 -5.878 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.389 -4.841 -5.085 1.00 0.00 O ATOM 0 H GLU A 14 7.450 -2.915 -4.087 1.00 0.00 H new ATOM 0 HA GLU A 14 9.536 -1.721 -4.001 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.530 -4.215 -4.152 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.714 -4.083 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.820 -2.628 -5.314 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.687 -3.353 -3.725 1.00 0.00 H new ATOM 198 N ASN A 15 10.311 -0.315 -5.803 1.00 0.00 N ATOM 199 CA ASN A 15 10.802 0.616 -6.801 1.00 0.00 C ATOM 200 C ASN A 15 11.563 -0.086 -7.917 1.00 0.00 C ATOM 201 O ASN A 15 12.632 -0.656 -7.693 1.00 0.00 O ATOM 202 CB ASN A 15 11.701 1.640 -6.136 1.00 0.00 C ATOM 203 CG ASN A 15 11.697 2.972 -6.850 1.00 0.00 C ATOM 204 OD1 ASN A 15 11.731 4.042 -6.074 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 11.667 3.038 -8.079 1.00 0.00 N flip ATOM 0 H ASN A 15 10.494 -0.025 -4.843 1.00 0.00 H new ATOM 0 HA ASN A 15 9.939 1.106 -7.251 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.379 1.784 -5.105 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.720 1.254 -6.101 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.641 2.183 -8.635 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.668 3.947 -8.541 1.00 0.00 H new ATOM 212 N PRO A 16 11.029 -0.031 -9.145 1.00 0.00 N ATOM 213 CA PRO A 16 11.663 -0.639 -10.312 1.00 0.00 C ATOM 214 C PRO A 16 12.772 0.248 -10.863 1.00 0.00 C ATOM 215 O PRO A 16 13.225 0.077 -11.996 1.00 0.00 O ATOM 216 CB PRO A 16 10.511 -0.747 -11.306 1.00 0.00 C ATOM 217 CG PRO A 16 9.637 0.418 -10.982 1.00 0.00 C ATOM 218 CD PRO A 16 9.768 0.649 -9.497 1.00 0.00 C ATOM 0 HA PRO A 16 12.138 -1.595 -10.091 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.868 -0.703 -12.335 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.976 -1.690 -11.194 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.945 1.302 -11.541 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.601 0.214 -11.253 1.00 0.00 H new ATOM 0 HD2 PRO A 16 9.807 1.712 -9.259 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.922 0.231 -8.951 1.00 0.00 H new ATOM 226 N PHE A 17 13.198 1.197 -10.041 1.00 0.00 N ATOM 227 CA PHE A 17 14.251 2.134 -10.404 1.00 0.00 C ATOM 228 C PHE A 17 15.359 2.092 -9.368 1.00 0.00 C ATOM 229 O PHE A 17 16.527 1.871 -9.688 1.00 0.00 O ATOM 230 CB PHE A 17 13.686 3.552 -10.480 1.00 0.00 C ATOM 231 CG PHE A 17 14.709 4.586 -10.847 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.695 4.957 -9.946 1.00 0.00 C ATOM 233 CD2 PHE A 17 14.682 5.190 -12.092 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.636 5.911 -10.283 1.00 0.00 C ATOM 235 CE2 PHE A 17 15.620 6.144 -12.434 1.00 0.00 C ATOM 236 CZ PHE A 17 16.598 6.506 -11.529 1.00 0.00 C ATOM 0 H PHE A 17 12.823 1.339 -9.103 1.00 0.00 H new ATOM 0 HA PHE A 17 14.651 1.851 -11.378 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.880 3.574 -11.213 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.248 3.812 -9.516 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.728 4.495 -8.970 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.919 4.912 -12.804 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.400 6.191 -9.573 1.00 0.00 H new ATOM 0 HE2 PHE A 17 15.589 6.607 -13.409 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.332 7.253 -11.795 1.00 0.00 H new ATOM 246 N PHE A 18 14.972 2.306 -8.119 1.00 0.00 N ATOM 247 CA PHE A 18 15.911 2.298 -7.012 1.00 0.00 C ATOM 248 C PHE A 18 16.349 0.876 -6.692 1.00 0.00 C ATOM 249 O PHE A 18 17.346 0.663 -6.002 1.00 0.00 O ATOM 250 CB PHE A 18 15.271 2.932 -5.781 1.00 0.00 C ATOM 251 CG PHE A 18 16.212 3.791 -4.992 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.388 3.265 -4.494 1.00 0.00 C ATOM 253 CD2 PHE A 18 15.918 5.122 -4.750 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.261 4.050 -3.766 1.00 0.00 C ATOM 255 CE2 PHE A 18 16.787 5.915 -4.023 1.00 0.00 C ATOM 256 CZ PHE A 18 17.960 5.378 -3.530 1.00 0.00 C ATOM 0 H PHE A 18 14.006 2.488 -7.848 1.00 0.00 H new ATOM 0 HA PHE A 18 16.789 2.877 -7.299 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.418 3.534 -6.094 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.884 2.143 -5.136 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.628 2.228 -4.676 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.001 5.545 -5.133 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.177 3.627 -3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 18 16.549 6.953 -3.841 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.640 5.994 -2.961 1.00 0.00 H new ATOM 266 N SER A 19 15.597 -0.096 -7.198 1.00 0.00 N ATOM 267 CA SER A 19 15.910 -1.498 -6.967 1.00 0.00 C ATOM 268 C SER A 19 17.355 -1.794 -7.354 1.00 0.00 C ATOM 269 O SER A 19 17.625 -2.325 -8.431 1.00 0.00 O ATOM 270 CB SER A 19 14.956 -2.393 -7.759 1.00 0.00 C ATOM 271 OG SER A 19 14.876 -1.983 -9.114 1.00 0.00 O ATOM 0 H SER A 19 14.768 0.063 -7.770 1.00 0.00 H new ATOM 0 HA SER A 19 15.786 -1.708 -5.905 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.297 -3.427 -7.709 1.00 0.00 H new ATOM 0 HB3 SER A 19 13.964 -2.362 -7.307 1.00 0.00 H new ATOM 0 HG SER A 19 15.778 -1.930 -9.493 1.00 0.00 H new ATOM 277 N GLN A 20 18.279 -1.432 -6.469 1.00 0.00 N ATOM 278 CA GLN A 20 19.700 -1.641 -6.712 1.00 0.00 C ATOM 279 C GLN A 20 20.228 -2.821 -5.905 1.00 0.00 C ATOM 280 O GLN A 20 19.553 -3.319 -5.003 1.00 0.00 O ATOM 281 CB GLN A 20 20.482 -0.367 -6.369 1.00 0.00 C ATOM 282 CG GLN A 20 21.083 -0.360 -4.971 1.00 0.00 C ATOM 283 CD GLN A 20 22.130 0.725 -4.795 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.836 1.811 -4.296 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.361 0.437 -5.205 1.00 0.00 N ATOM 0 H GLN A 20 18.066 -0.991 -5.574 1.00 0.00 H new ATOM 0 HA GLN A 20 19.837 -1.871 -7.769 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.283 -0.239 -7.097 1.00 0.00 H new ATOM 0 HB3 GLN A 20 19.818 0.492 -6.471 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.289 -0.217 -4.238 1.00 0.00 H new ATOM 0 HG3 GLN A 20 21.533 -1.332 -4.767 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.562 -0.476 -5.613 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.105 1.129 -5.111 1.00 0.00 H new ATOM 294 N PRO A 21 21.447 -3.283 -6.222 1.00 0.00 N ATOM 295 CA PRO A 21 22.073 -4.408 -5.523 1.00 0.00 C ATOM 296 C PRO A 21 22.273 -4.110 -4.044 1.00 0.00 C ATOM 297 O PRO A 21 23.401 -4.054 -3.555 1.00 0.00 O ATOM 298 CB PRO A 21 23.426 -4.573 -6.226 1.00 0.00 C ATOM 299 CG PRO A 21 23.280 -3.861 -7.528 1.00 0.00 C ATOM 300 CD PRO A 21 22.312 -2.741 -7.282 1.00 0.00 C ATOM 0 HA PRO A 21 21.457 -5.307 -5.561 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.233 -4.145 -5.632 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.665 -5.626 -6.378 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.240 -3.478 -7.873 1.00 0.00 H new ATOM 0 HG3 PRO A 21 22.909 -4.534 -8.301 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.820 -1.831 -6.963 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.745 -2.492 -8.179 1.00 0.00 H new ATOM 308 N GLY A 22 21.166 -3.912 -3.340 1.00 0.00 N ATOM 309 CA GLY A 22 21.229 -3.614 -1.925 1.00 0.00 C ATOM 310 C GLY A 22 20.103 -2.709 -1.476 1.00 0.00 C ATOM 311 O GLY A 22 19.922 -2.483 -0.279 1.00 0.00 O ATOM 0 H GLY A 22 20.223 -3.953 -3.727 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.192 -4.544 -1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.184 -3.141 -1.698 1.00 0.00 H new ATOM 315 N ALA A 23 19.346 -2.182 -2.432 1.00 0.00 N ATOM 316 CA ALA A 23 18.243 -1.292 -2.110 1.00 0.00 C ATOM 317 C ALA A 23 17.103 -1.422 -3.097 1.00 0.00 C ATOM 318 O ALA A 23 17.155 -0.930 -4.224 1.00 0.00 O ATOM 319 CB ALA A 23 18.737 0.140 -2.037 1.00 0.00 C ATOM 0 H ALA A 23 19.476 -2.356 -3.429 1.00 0.00 H new ATOM 0 HA ALA A 23 17.852 -1.583 -1.135 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.904 0.800 -1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.501 0.222 -1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.161 0.428 -2.999 1.00 0.00 H new ATOM 325 N PRO A 24 16.062 -2.122 -2.655 1.00 0.00 N ATOM 326 CA PRO A 24 14.870 -2.400 -3.418 1.00 0.00 C ATOM 327 C PRO A 24 13.688 -1.547 -2.994 1.00 0.00 C ATOM 328 O PRO A 24 12.690 -2.051 -2.478 1.00 0.00 O ATOM 329 CB PRO A 24 14.649 -3.861 -3.049 1.00 0.00 C ATOM 330 CG PRO A 24 15.163 -3.989 -1.637 1.00 0.00 C ATOM 331 CD PRO A 24 15.973 -2.755 -1.345 1.00 0.00 C ATOM 0 HA PRO A 24 14.969 -2.192 -4.483 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.594 -4.128 -3.111 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.186 -4.525 -3.726 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.336 -4.082 -0.933 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.774 -4.885 -1.530 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.483 -2.111 -0.615 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.957 -3.000 -0.944 1.00 0.00 H new ATOM 339 N ILE A 25 13.821 -0.251 -3.216 1.00 0.00 N ATOM 340 CA ILE A 25 12.806 0.710 -2.881 1.00 0.00 C ATOM 341 C ILE A 25 11.396 0.248 -3.227 1.00 0.00 C ATOM 342 O ILE A 25 11.194 -0.897 -3.622 1.00 0.00 O ATOM 343 CB ILE A 25 13.159 2.013 -3.564 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.443 2.495 -2.945 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.077 3.039 -3.350 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.286 2.630 -1.456 1.00 0.00 C ATOM 0 H ILE A 25 14.652 0.161 -3.640 1.00 0.00 H new ATOM 0 HA ILE A 25 12.789 0.841 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 25 13.264 1.863 -4.639 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.248 1.796 -3.171 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.724 3.456 -3.376 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.352 3.968 -3.850 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.138 2.669 -3.763 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.956 3.223 -2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.223 2.979 -1.022 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.495 3.347 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.027 1.662 -1.028 1.00 0.00 H new ATOM 358 N LEU A 26 10.410 1.115 -2.983 1.00 0.00 N ATOM 359 CA LEU A 26 9.013 0.753 -3.163 1.00 0.00 C ATOM 360 C LEU A 26 8.114 1.890 -3.587 1.00 0.00 C ATOM 361 O LEU A 26 8.535 2.880 -4.174 1.00 0.00 O ATOM 362 CB LEU A 26 8.555 0.267 -1.813 1.00 0.00 C ATOM 363 CG LEU A 26 9.706 0.141 -0.832 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.277 0.524 0.566 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.285 -1.266 -0.849 1.00 0.00 C ATOM 0 H LEU A 26 10.559 2.071 -2.661 1.00 0.00 H new ATOM 0 HA LEU A 26 8.947 0.017 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.812 0.957 -1.413 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.065 -0.701 -1.923 1.00 0.00 H new ATOM 0 HG LEU A 26 10.486 0.834 -1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.123 0.424 1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.929 1.557 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.470 -0.132 0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.108 -1.329 -0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.511 -1.982 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.652 -1.496 -1.849 1.00 0.00 H new ATOM 377 N GLN A 27 6.849 1.700 -3.262 1.00 0.00 N ATOM 378 CA GLN A 27 5.805 2.675 -3.566 1.00 0.00 C ATOM 379 C GLN A 27 4.415 2.033 -3.545 1.00 0.00 C ATOM 380 O GLN A 27 3.750 1.918 -4.573 1.00 0.00 O ATOM 381 CB GLN A 27 6.077 3.332 -4.915 1.00 0.00 C ATOM 382 CG GLN A 27 4.867 4.031 -5.514 1.00 0.00 C ATOM 383 CD GLN A 27 4.434 3.423 -6.834 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.469 4.225 -7.892 1.00 0.00 O flip ATOM 385 NE2 GLN A 27 4.072 2.249 -6.901 1.00 0.00 N flip ATOM 0 H GLN A 27 6.511 0.867 -2.780 1.00 0.00 H new ATOM 0 HA GLN A 27 5.822 3.442 -2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.883 4.057 -4.799 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.429 2.573 -5.614 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.038 3.983 -4.808 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.099 5.086 -5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.061 1.670 -6.061 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.783 1.855 -7.796 1.00 0.00 H new ATOM 394 N CYS A 28 4.004 1.622 -2.349 1.00 0.00 N ATOM 395 CA CYS A 28 2.706 0.983 -2.113 1.00 0.00 C ATOM 396 C CYS A 28 1.913 0.727 -3.394 1.00 0.00 C ATOM 397 O CYS A 28 1.530 1.661 -4.097 1.00 0.00 O ATOM 398 CB CYS A 28 1.846 1.831 -1.171 1.00 0.00 C ATOM 399 SG CYS A 28 1.022 0.876 0.146 1.00 0.00 S ATOM 0 H CYS A 28 4.567 1.723 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 28 2.935 0.018 -1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.474 2.595 -0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.088 2.350 -1.757 1.00 0.00 H new ATOM 404 N MET A 29 1.641 -0.545 -3.666 1.00 0.00 N ATOM 405 CA MET A 29 0.857 -0.930 -4.836 1.00 0.00 C ATOM 406 C MET A 29 -0.523 -0.283 -4.790 1.00 0.00 C ATOM 407 O MET A 29 -0.737 0.782 -5.368 1.00 0.00 O ATOM 408 CB MET A 29 0.715 -2.454 -4.904 1.00 0.00 C ATOM 409 CG MET A 29 -0.289 -2.927 -5.942 1.00 0.00 C ATOM 410 SD MET A 29 -0.708 -4.671 -5.761 1.00 0.00 S ATOM 411 CE MET A 29 -0.856 -5.165 -7.477 1.00 0.00 C ATOM 0 H MET A 29 1.952 -1.328 -3.092 1.00 0.00 H new ATOM 0 HA MET A 29 1.379 -0.583 -5.728 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.688 -2.891 -5.127 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.415 -2.826 -3.925 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.197 -2.329 -5.862 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.118 -2.757 -6.939 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.113 -6.223 -7.530 1.00 0.00 H new ATOM 0 HE2 MET A 29 -1.637 -4.577 -7.959 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.092 -4.996 -7.987 1.00 0.00 H new ATOM 894 N VAL A 61 -1.400 4.536 3.163 1.00 0.00 N ATOM 895 CA VAL A 61 -0.382 5.570 3.045 1.00 0.00 C ATOM 896 C VAL A 61 0.850 5.189 3.856 1.00 0.00 C ATOM 897 O VAL A 61 1.100 5.762 4.915 1.00 0.00 O ATOM 898 CB VAL A 61 -0.911 6.928 3.546 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.089 8.037 3.261 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.261 7.239 2.916 1.00 0.00 C ATOM 0 HA VAL A 61 -0.119 5.659 1.991 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.044 6.867 4.626 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.307 8.986 3.624 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.029 7.818 3.768 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.263 8.103 2.187 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.620 8.201 3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -2.156 7.278 1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.975 6.460 3.184 1.00 0.00 H new ATOM 910 N ALA A 62 1.605 4.205 3.361 1.00 0.00 N ATOM 911 CA ALA A 62 2.800 3.733 4.057 1.00 0.00 C ATOM 912 C ALA A 62 2.784 4.165 5.518 1.00 0.00 C ATOM 913 O ALA A 62 3.201 5.273 5.852 1.00 0.00 O ATOM 914 CB ALA A 62 4.060 4.232 3.368 1.00 0.00 C ATOM 0 H ALA A 62 1.409 3.722 2.484 1.00 0.00 H new ATOM 0 HA ALA A 62 2.799 2.644 4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.936 3.868 3.904 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.084 3.864 2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.065 5.322 3.363 1.00 0.00 H new ATOM 920 N LYS A 63 2.306 3.279 6.385 1.00 0.00 N ATOM 921 CA LYS A 63 2.243 3.568 7.807 1.00 0.00 C ATOM 922 C LYS A 63 3.585 4.072 8.270 1.00 0.00 C ATOM 923 O LYS A 63 3.686 4.913 9.163 1.00 0.00 O ATOM 924 CB LYS A 63 1.866 2.316 8.594 1.00 0.00 C ATOM 925 CG LYS A 63 1.381 2.616 9.994 1.00 0.00 C ATOM 926 CD LYS A 63 1.348 1.363 10.853 1.00 0.00 C ATOM 927 CE LYS A 63 0.167 1.374 11.808 1.00 0.00 C ATOM 928 NZ LYS A 63 0.359 2.348 12.917 1.00 0.00 N ATOM 0 H LYS A 63 1.958 2.356 6.125 1.00 0.00 H new ATOM 0 HA LYS A 63 1.481 4.328 7.980 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.088 1.776 8.055 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.731 1.656 8.650 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.034 3.357 10.455 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.384 3.054 9.949 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.291 0.483 10.213 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.275 1.285 11.420 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.741 1.623 11.259 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.026 0.376 12.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.469 2.325 13.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.212 2.096 13.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.468 3.305 12.524 1.00 0.00 H new ATOM 942 N SER A 64 4.616 3.551 7.634 1.00 0.00 N ATOM 943 CA SER A 64 5.973 3.942 7.947 1.00 0.00 C ATOM 944 C SER A 64 6.831 3.888 6.697 1.00 0.00 C ATOM 945 O SER A 64 7.189 2.812 6.226 1.00 0.00 O ATOM 946 CB SER A 64 6.559 3.039 9.029 1.00 0.00 C ATOM 947 OG SER A 64 5.678 2.919 10.132 1.00 0.00 O ATOM 0 H SER A 64 4.537 2.853 6.894 1.00 0.00 H new ATOM 0 HA SER A 64 5.960 4.964 8.325 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.760 2.052 8.612 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.514 3.443 9.366 1.00 0.00 H new ATOM 0 HG SER A 64 6.079 2.334 10.808 1.00 0.00 H new ATOM 953 N TYR A 65 7.142 5.053 6.157 1.00 0.00 N ATOM 954 CA TYR A 65 7.943 5.142 4.943 1.00 0.00 C ATOM 955 C TYR A 65 9.421 5.249 5.244 1.00 0.00 C ATOM 956 O TYR A 65 9.828 5.570 6.360 1.00 0.00 O ATOM 957 CB TYR A 65 7.532 6.357 4.121 1.00 0.00 C ATOM 958 CG TYR A 65 7.193 7.574 4.950 1.00 0.00 C ATOM 959 CD1 TYR A 65 5.932 7.728 5.510 1.00 0.00 C ATOM 960 CD2 TYR A 65 8.136 8.572 5.168 1.00 0.00 C ATOM 961 CE1 TYR A 65 5.619 8.840 6.267 1.00 0.00 C ATOM 962 CE2 TYR A 65 7.831 9.687 5.924 1.00 0.00 C ATOM 963 CZ TYR A 65 6.571 9.817 6.470 1.00 0.00 C ATOM 964 OH TYR A 65 6.262 10.927 7.224 1.00 0.00 O ATOM 0 H TYR A 65 6.853 5.954 6.539 1.00 0.00 H new ATOM 0 HA TYR A 65 7.763 4.224 4.383 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.342 6.610 3.436 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.668 6.094 3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.184 6.966 5.351 1.00 0.00 H new ATOM 0 HD2 TYR A 65 9.122 8.474 4.740 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.634 8.944 6.698 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.575 10.453 6.087 1.00 0.00 H new ATOM 0 HH TYR A 65 7.042 11.518 7.271 1.00 0.00 H new ATOM 974 N ASN A 66 10.217 5.014 4.212 1.00 0.00 N ATOM 975 CA ASN A 66 11.661 5.118 4.322 1.00 0.00 C ATOM 976 C ASN A 66 12.164 5.858 3.109 1.00 0.00 C ATOM 977 O ASN A 66 13.280 5.668 2.624 1.00 0.00 O ATOM 978 CB ASN A 66 12.287 3.742 4.442 1.00 0.00 C ATOM 979 CG ASN A 66 13.800 3.772 4.360 1.00 0.00 C ATOM 980 OD1 ASN A 66 14.418 2.895 3.759 1.00 0.00 O ATOM 981 ND2 ASN A 66 14.407 4.784 4.970 1.00 0.00 N ATOM 0 H ASN A 66 9.884 4.749 3.285 1.00 0.00 H new ATOM 0 HA ASN A 66 11.940 5.666 5.222 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.989 3.294 5.390 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.898 3.101 3.650 1.00 0.00 H new ATOM 0 HD21 ASN A 66 15.424 4.855 4.951 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.856 5.490 5.457 1.00 0.00 H new ATOM 988 N ARG A 67 11.267 6.695 2.647 1.00 0.00 N ATOM 989 CA ARG A 67 11.456 7.543 1.479 1.00 0.00 C ATOM 990 C ARG A 67 12.895 7.538 0.980 1.00 0.00 C ATOM 991 O ARG A 67 13.843 7.699 1.748 1.00 0.00 O ATOM 992 CB ARG A 67 11.000 8.962 1.801 1.00 0.00 C ATOM 993 CG ARG A 67 10.144 9.588 0.712 1.00 0.00 C ATOM 994 CD ARG A 67 10.785 10.847 0.148 1.00 0.00 C ATOM 995 NE ARG A 67 10.473 12.029 0.949 1.00 0.00 N ATOM 996 CZ ARG A 67 11.288 12.538 1.868 1.00 0.00 C ATOM 997 NH1 ARG A 67 12.456 11.962 2.122 1.00 0.00 N ATOM 998 NH2 ARG A 67 10.934 13.628 2.535 1.00 0.00 N ATOM 0 H ARG A 67 10.353 6.814 3.083 1.00 0.00 H new ATOM 0 HA ARG A 67 10.848 7.137 0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 67 10.436 8.951 2.733 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.877 9.588 1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 67 9.991 8.867 -0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 67 9.161 9.829 1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.866 10.714 0.104 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.441 11.002 -0.875 1.00 0.00 H new ATOM 0 HE ARG A 67 9.577 12.491 0.794 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.733 11.124 1.611 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.077 12.357 2.828 1.00 0.00 H new ATOM 0 HH21 ARG A 67 10.037 14.075 2.343 1.00 0.00 H new ATOM 0 HH22 ARG A 67 11.558 14.020 3.240 1.00 0.00 H new ATOM 1012 N VAL A 68 13.029 7.351 -0.327 1.00 0.00 N ATOM 1013 CA VAL A 68 14.329 7.318 -0.983 1.00 0.00 C ATOM 1014 C VAL A 68 14.270 8.058 -2.309 1.00 0.00 C ATOM 1015 O VAL A 68 14.641 7.518 -3.349 1.00 0.00 O ATOM 1016 CB VAL A 68 14.783 5.873 -1.258 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.749 5.032 0.009 1.00 0.00 C ATOM 1018 CG2 VAL A 68 13.916 5.250 -2.345 1.00 0.00 C ATOM 0 H VAL A 68 12.241 7.218 -0.961 1.00 0.00 H new ATOM 0 HA VAL A 68 15.041 7.798 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 68 15.816 5.900 -1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.075 4.017 -0.219 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.415 5.468 0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.733 5.007 0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.245 4.228 -2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 68 12.875 5.242 -2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.006 5.834 -3.261 1.00 0.00 H new ATOM 1028 N THR A 69 13.783 9.290 -2.267 1.00 0.00 N ATOM 1029 CA THR A 69 13.651 10.100 -3.467 1.00 0.00 C ATOM 1030 C THR A 69 14.627 9.661 -4.548 1.00 0.00 C ATOM 1031 O THR A 69 15.844 9.711 -4.362 1.00 0.00 O ATOM 1032 CB THR A 69 13.865 11.576 -3.167 1.00 0.00 C ATOM 1033 OG1 THR A 69 12.837 12.077 -2.332 1.00 0.00 O ATOM 1034 CG2 THR A 69 13.898 12.412 -4.426 1.00 0.00 C ATOM 0 H THR A 69 13.472 9.751 -1.412 1.00 0.00 H new ATOM 0 HA THR A 69 12.634 9.955 -3.831 1.00 0.00 H new ATOM 0 HB THR A 69 14.829 11.648 -2.664 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.996 13.027 -2.151 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.053 13.459 -4.164 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.713 12.074 -5.066 1.00 0.00 H new ATOM 0 HG23 THR A 69 12.952 12.307 -4.957 1.00 0.00 H new ATOM 1042 N VAL A 70 14.082 9.228 -5.672 1.00 0.00 N ATOM 1043 CA VAL A 70 14.896 8.773 -6.792 1.00 0.00 C ATOM 1044 C VAL A 70 14.729 9.652 -8.022 1.00 0.00 C ATOM 1045 O VAL A 70 14.140 10.731 -7.966 1.00 0.00 O ATOM 1046 CB VAL A 70 14.555 7.327 -7.194 1.00 0.00 C ATOM 1047 CG1 VAL A 70 15.799 6.458 -7.152 1.00 0.00 C ATOM 1048 CG2 VAL A 70 13.460 6.759 -6.304 1.00 0.00 C ATOM 0 H VAL A 70 13.076 9.181 -5.836 1.00 0.00 H new ATOM 0 HA VAL A 70 15.927 8.830 -6.443 1.00 0.00 H new ATOM 0 HB VAL A 70 14.179 7.334 -8.217 1.00 0.00 H new ATOM 0 HG11 VAL A 70 15.541 5.439 -7.439 1.00 0.00 H new ATOM 0 HG12 VAL A 70 16.542 6.853 -7.845 1.00 0.00 H new ATOM 0 HG13 VAL A 70 16.209 6.458 -6.142 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.237 5.736 -6.609 1.00 0.00 H new ATOM 0 HG22 VAL A 70 13.795 6.764 -5.267 1.00 0.00 H new ATOM 0 HG23 VAL A 70 12.562 7.369 -6.398 1.00 0.00 H new ATOM 1058 N MET A 71 15.261 9.159 -9.132 1.00 0.00 N ATOM 1059 CA MET A 71 15.196 9.859 -10.411 1.00 0.00 C ATOM 1060 C MET A 71 15.175 11.366 -10.208 1.00 0.00 C ATOM 1061 O MET A 71 15.908 11.901 -9.378 1.00 0.00 O ATOM 1062 CB MET A 71 13.953 9.420 -11.189 1.00 0.00 C ATOM 1063 CG MET A 71 13.386 8.103 -10.712 1.00 0.00 C ATOM 1064 SD MET A 71 12.080 7.472 -11.784 1.00 0.00 S ATOM 1065 CE MET A 71 12.859 7.596 -13.393 1.00 0.00 C ATOM 0 H MET A 71 15.749 8.264 -9.173 1.00 0.00 H new ATOM 0 HA MET A 71 16.088 9.603 -10.983 1.00 0.00 H new ATOM 0 HB2 MET A 71 13.187 10.191 -11.102 1.00 0.00 H new ATOM 0 HB3 MET A 71 14.204 9.338 -12.246 1.00 0.00 H new ATOM 0 HG2 MET A 71 14.188 7.368 -10.654 1.00 0.00 H new ATOM 0 HG3 MET A 71 12.993 8.227 -9.703 1.00 0.00 H new ATOM 0 HE1 MET A 71 12.390 8.397 -13.964 1.00 0.00 H new ATOM 0 HE2 MET A 71 13.920 7.813 -13.268 1.00 0.00 H new ATOM 0 HE3 MET A 71 12.742 6.653 -13.927 1.00 0.00 H new ATOM 1075 N GLY A 72 14.326 12.046 -10.969 1.00 0.00 N ATOM 1076 CA GLY A 72 14.220 13.481 -10.854 1.00 0.00 C ATOM 1077 C GLY A 72 13.544 13.915 -9.567 1.00 0.00 C ATOM 1078 O GLY A 72 13.127 15.066 -9.435 1.00 0.00 O ATOM 0 H GLY A 72 13.710 11.625 -11.664 1.00 0.00 H new ATOM 0 HA2 GLY A 72 15.216 13.920 -10.903 1.00 0.00 H new ATOM 0 HA3 GLY A 72 13.659 13.869 -11.704 1.00 0.00 H new ATOM 1082 N GLY A 73 13.429 12.990 -8.620 1.00 0.00 N ATOM 1083 CA GLY A 73 12.795 13.295 -7.353 1.00 0.00 C ATOM 1084 C GLY A 73 11.643 12.357 -7.058 1.00 0.00 C ATOM 1085 O GLY A 73 10.622 12.767 -6.506 1.00 0.00 O ATOM 0 H GLY A 73 13.765 12.031 -8.709 1.00 0.00 H new ATOM 0 HA2 GLY A 73 13.532 13.228 -6.553 1.00 0.00 H new ATOM 0 HA3 GLY A 73 12.432 14.323 -7.367 1.00 0.00 H new ATOM 1089 N PHE A 74 11.805 11.093 -7.438 1.00 0.00 N ATOM 1090 CA PHE A 74 10.770 10.090 -7.222 1.00 0.00 C ATOM 1091 C PHE A 74 10.714 9.667 -5.763 1.00 0.00 C ATOM 1092 O PHE A 74 11.681 9.136 -5.221 1.00 0.00 O ATOM 1093 CB PHE A 74 11.010 8.875 -8.117 1.00 0.00 C ATOM 1094 CG PHE A 74 10.427 9.034 -9.491 1.00 0.00 C ATOM 1095 CD1 PHE A 74 10.603 10.214 -10.196 1.00 0.00 C ATOM 1096 CD2 PHE A 74 9.697 8.011 -10.077 1.00 0.00 C ATOM 1097 CE1 PHE A 74 10.063 10.372 -11.459 1.00 0.00 C ATOM 1098 CE2 PHE A 74 9.157 8.162 -11.339 1.00 0.00 C ATOM 1099 CZ PHE A 74 9.339 9.344 -12.031 1.00 0.00 C ATOM 0 H PHE A 74 12.644 10.740 -7.897 1.00 0.00 H new ATOM 0 HA PHE A 74 9.810 10.535 -7.483 1.00 0.00 H new ATOM 0 HB2 PHE A 74 12.082 8.699 -8.202 1.00 0.00 H new ATOM 0 HB3 PHE A 74 10.578 7.992 -7.645 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.169 11.020 -9.753 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.549 7.086 -9.540 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.207 11.297 -11.997 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.593 7.356 -11.785 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.916 9.464 -13.017 1.00 0.00 H new ATOM 1109 N LYS A 75 9.572 9.911 -5.133 1.00 0.00 N ATOM 1110 CA LYS A 75 9.378 9.570 -3.733 1.00 0.00 C ATOM 1111 C LYS A 75 8.629 8.256 -3.581 1.00 0.00 C ATOM 1112 O LYS A 75 7.525 8.082 -4.097 1.00 0.00 O ATOM 1113 CB LYS A 75 8.617 10.684 -3.016 1.00 0.00 C ATOM 1114 CG LYS A 75 8.756 12.041 -3.683 1.00 0.00 C ATOM 1115 CD LYS A 75 8.507 13.172 -2.701 1.00 0.00 C ATOM 1116 CE LYS A 75 7.356 14.056 -3.152 1.00 0.00 C ATOM 1117 NZ LYS A 75 6.037 13.508 -2.735 1.00 0.00 N ATOM 0 H LYS A 75 8.762 10.347 -5.575 1.00 0.00 H new ATOM 0 HA LYS A 75 10.363 9.456 -3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 75 7.561 10.419 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.975 10.755 -1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 75 9.756 12.139 -4.106 1.00 0.00 H new ATOM 0 HG3 LYS A 75 8.051 12.115 -4.511 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.286 12.759 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 75 9.411 13.773 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 75 7.482 15.055 -2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.380 14.157 -4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 5.279 14.141 -3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 5.905 12.565 -3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.003 13.435 -1.698 1.00 0.00 H new ATOM 1131 N VAL A 76 9.248 7.342 -2.858 1.00 0.00 N ATOM 1132 CA VAL A 76 8.675 6.026 -2.601 1.00 0.00 C ATOM 1133 C VAL A 76 8.450 5.839 -1.139 1.00 0.00 C ATOM 1134 O VAL A 76 8.216 4.725 -0.671 1.00 0.00 O ATOM 1135 CB VAL A 76 9.636 4.915 -3.052 1.00 0.00 C ATOM 1136 CG1 VAL A 76 9.799 4.938 -4.563 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.966 5.156 -2.358 1.00 0.00 C ATOM 0 H VAL A 76 10.163 7.487 -2.430 1.00 0.00 H new ATOM 0 HA VAL A 76 7.737 5.968 -3.153 1.00 0.00 H new ATOM 0 HB VAL A 76 9.245 3.933 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.483 4.145 -4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 76 8.829 4.782 -5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.202 5.903 -4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.676 4.384 -2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.353 6.134 -2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.824 5.123 -1.278 1.00 0.00 H new ATOM 1147 N GLU A 77 8.570 6.931 -0.425 1.00 0.00 N ATOM 1148 CA GLU A 77 8.440 6.894 1.026 1.00 0.00 C ATOM 1149 C GLU A 77 8.814 5.493 1.449 1.00 0.00 C ATOM 1150 O GLU A 77 8.149 4.868 2.269 1.00 0.00 O ATOM 1151 CB GLU A 77 7.011 7.226 1.458 1.00 0.00 C ATOM 1152 CG GLU A 77 6.076 7.514 0.299 1.00 0.00 C ATOM 1153 CD GLU A 77 6.176 8.946 -0.189 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.251 9.859 0.661 1.00 0.00 O ATOM 1155 OE2 GLU A 77 6.179 9.156 -1.420 1.00 0.00 O ATOM 0 H GLU A 77 8.756 7.855 -0.814 1.00 0.00 H new ATOM 0 HA GLU A 77 9.087 7.636 1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.613 6.392 2.036 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.033 8.092 2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.304 6.837 -0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.050 7.309 0.605 1.00 0.00 H new ATOM 1162 N ASN A 78 9.858 4.997 0.784 1.00 0.00 N ATOM 1163 CA ASN A 78 10.325 3.640 0.947 1.00 0.00 C ATOM 1164 C ASN A 78 9.502 2.955 2.008 1.00 0.00 C ATOM 1165 O ASN A 78 9.951 2.694 3.124 1.00 0.00 O ATOM 1166 CB ASN A 78 11.813 3.536 1.223 1.00 0.00 C ATOM 1167 CG ASN A 78 12.229 2.102 1.041 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.152 1.560 -0.060 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.667 1.481 2.112 1.00 0.00 N ATOM 0 H ASN A 78 10.401 5.540 0.113 1.00 0.00 H new ATOM 0 HA ASN A 78 10.188 3.127 -0.005 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.371 4.182 0.545 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.035 3.870 2.236 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.962 0.506 2.052 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.713 1.973 3.004 1.00 0.00 H new ATOM 1174 N HIS A 79 8.260 2.727 1.631 1.00 0.00 N ATOM 1175 CA HIS A 79 7.274 2.136 2.497 1.00 0.00 C ATOM 1176 C HIS A 79 7.823 1.027 3.353 1.00 0.00 C ATOM 1177 O HIS A 79 8.321 0.010 2.876 1.00 0.00 O ATOM 1178 CB HIS A 79 6.086 1.670 1.686 1.00 0.00 C ATOM 1179 CG HIS A 79 5.467 2.820 0.993 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.383 2.749 0.164 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.842 4.114 1.024 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.136 3.986 -0.285 1.00 0.00 C ATOM 1183 NE2 HIS A 79 4.996 4.856 0.210 1.00 0.00 N ATOM 0 H HIS A 79 7.908 2.952 0.701 1.00 0.00 H new ATOM 0 HA HIS A 79 6.951 2.911 3.192 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.402 0.923 0.958 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.355 1.191 2.338 1.00 0.00 H new ATOM 0 HD1 HIS A 79 3.858 1.907 -0.070 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.670 4.511 1.592 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.336 4.239 -0.965 1.00 0.00 H new ATOM 1191 N THR A 80 7.708 1.255 4.637 1.00 0.00 N ATOM 1192 CA THR A 80 8.167 0.308 5.630 1.00 0.00 C ATOM 1193 C THR A 80 6.981 -0.281 6.389 1.00 0.00 C ATOM 1194 O THR A 80 7.145 -1.193 7.201 1.00 0.00 O ATOM 1195 CB THR A 80 9.147 0.997 6.576 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.481 1.485 7.726 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.864 2.164 5.922 1.00 0.00 C ATOM 0 H THR A 80 7.294 2.102 5.027 1.00 0.00 H new ATOM 0 HA THR A 80 8.684 -0.515 5.137 1.00 0.00 H new ATOM 0 HB THR A 80 9.880 0.238 6.849 1.00 0.00 H new ATOM 0 HG1 THR A 80 9.128 1.922 8.318 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.549 2.618 6.638 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.426 1.808 5.058 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.133 2.905 5.599 1.00 0.00 H new ATOM 1205 N ALA A 81 5.781 0.237 6.112 1.00 0.00 N ATOM 1206 CA ALA A 81 4.574 -0.256 6.765 1.00 0.00 C ATOM 1207 C ALA A 81 3.327 0.337 6.137 1.00 0.00 C ATOM 1208 O ALA A 81 2.793 1.316 6.633 1.00 0.00 O ATOM 1209 CB ALA A 81 4.599 0.074 8.243 1.00 0.00 C ATOM 0 H ALA A 81 5.624 0.992 5.444 1.00 0.00 H new ATOM 0 HA ALA A 81 4.549 -1.338 6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.691 -0.301 8.715 1.00 0.00 H new ATOM 0 HB2 ALA A 81 5.468 -0.394 8.706 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.656 1.155 8.374 1.00 0.00 H new ATOM 1215 N CYS A 82 2.860 -0.256 5.053 1.00 0.00 N ATOM 1216 CA CYS A 82 1.665 0.241 4.380 1.00 0.00 C ATOM 1217 C CYS A 82 0.399 -0.238 5.090 1.00 0.00 C ATOM 1218 O CYS A 82 0.232 -1.431 5.341 1.00 0.00 O ATOM 1219 CB CYS A 82 1.648 -0.207 2.916 1.00 0.00 C ATOM 1220 SG CYS A 82 2.268 1.045 1.743 1.00 0.00 S ATOM 0 H CYS A 82 3.283 -1.076 4.619 1.00 0.00 H new ATOM 0 HA CYS A 82 1.688 1.330 4.415 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.250 -1.110 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.627 -0.472 2.641 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.489 0.702 5.414 1.00 0.00 N ATOM 1226 CA HIS A 83 -1.737 0.371 6.096 1.00 0.00 C ATOM 1227 C HIS A 83 -2.945 0.908 5.334 1.00 0.00 C ATOM 1228 O HIS A 83 -3.188 2.114 5.313 1.00 0.00 O ATOM 1229 CB HIS A 83 -1.742 0.934 7.514 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.664 2.428 7.567 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -0.713 3.282 7.120 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -2.644 3.215 8.137 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -1.132 4.553 7.425 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -2.299 4.486 8.037 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.367 1.695 5.215 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.806 -0.716 6.138 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.650 0.608 8.022 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -0.900 0.515 8.065 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.552 2.849 8.594 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.593 5.462 7.200 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.842 5.280 8.375 1.00 0.00 H new