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 64 SER OG : rot 103:sc= -4.06! USER MOD Set 1.2: A 80 THR OG1 : rot 143:sc= -3.87! USER MOD Single : A 11 THR OG1 : rot 70:sc= -0.751! USER MOD Single : A 13 GLN :FLIP amide:sc= -1.86 F(o=-3.1!,f=-1.9) USER MOD Single : A 15 ASN : amide:sc= -11.5! C(o=-12!,f=-18!) USER MOD Single : A 19 SER OG : rot -63:sc= 1.08 USER MOD Single : A 20 GLN : amide:sc= -0.138 K(o=-0.14,f=-6.7!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl -178:sc= -6.09! (180deg=-6.41!) USER MOD Single : A 63 LYS NZ :NH3+ -165:sc= 1.12 (180deg=0.902) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 K(o=0,f=-3!) USER MOD Single : A 69 THR OG1 : rot -58:sc= 0.0749 USER MOD Single : A 71 MET CE :methyl 164:sc= -0.505 (180deg=-1.15) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -6.92! C(o=-6.9!,f=-9.2!) USER MOD Single : A 79 HIS : no HD1:sc= -15.6! C(o=-16!,f=-17!) USER MOD Single : A 83 HIS : no HE2:sc= -3.34! C(o=-3.3!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.453 -2.218 2.030 1.00 0.00 N ATOM 134 CA THR A 11 0.935 -2.548 2.312 1.00 0.00 C ATOM 135 C THR A 11 1.851 -1.729 1.406 1.00 0.00 C ATOM 136 O THR A 11 1.517 -0.601 1.042 1.00 0.00 O ATOM 137 CB THR A 11 1.164 -4.052 2.118 1.00 0.00 C ATOM 138 OG1 THR A 11 2.525 -4.336 1.847 1.00 0.00 O ATOM 139 CG2 THR A 11 0.336 -4.639 0.996 1.00 0.00 C ATOM 0 HA THR A 11 1.168 -2.302 3.348 1.00 0.00 H new ATOM 0 HB THR A 11 0.856 -4.509 3.058 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.059 -4.179 2.654 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.544 -5.706 0.910 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.723 -4.492 1.209 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.590 -4.143 0.059 1.00 0.00 H new ATOM 147 N LEU A 12 2.997 -2.288 1.036 1.00 0.00 N ATOM 148 CA LEU A 12 3.934 -1.584 0.169 1.00 0.00 C ATOM 149 C LEU A 12 4.101 -2.310 -1.159 1.00 0.00 C ATOM 150 O LEU A 12 4.140 -3.539 -1.209 1.00 0.00 O ATOM 151 CB LEU A 12 5.293 -1.438 0.852 1.00 0.00 C ATOM 152 CG LEU A 12 5.450 -0.194 1.725 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.167 0.088 2.491 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.616 -0.373 2.678 1.00 0.00 C ATOM 0 H LEU A 12 3.298 -3.220 1.320 1.00 0.00 H new ATOM 0 HA LEU A 12 3.525 -0.593 -0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.469 -2.320 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.068 -1.425 0.085 1.00 0.00 H new ATOM 0 HG LEU A 12 5.654 0.662 1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.299 0.978 3.107 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.351 0.252 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.930 -0.763 3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.721 0.518 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.435 -1.238 3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.532 -0.528 2.107 1.00 0.00 H new ATOM 166 N GLN A 13 4.202 -1.540 -2.234 1.00 0.00 N ATOM 167 CA GLN A 13 4.370 -2.109 -3.563 1.00 0.00 C ATOM 168 C GLN A 13 5.812 -2.079 -3.980 1.00 0.00 C ATOM 169 O GLN A 13 6.147 -1.675 -5.092 1.00 0.00 O ATOM 170 CB GLN A 13 3.561 -1.347 -4.572 1.00 0.00 C ATOM 171 CG GLN A 13 2.124 -1.161 -4.155 1.00 0.00 C ATOM 172 CD GLN A 13 1.143 -1.652 -5.199 1.00 0.00 C ATOM 173 OE1 GLN A 13 0.869 -2.951 -5.187 1.00 0.00 O flip ATOM 174 NE2 GLN A 13 0.638 -0.874 -6.008 1.00 0.00 N flip ATOM 0 H GLN A 13 4.170 -0.521 -2.211 1.00 0.00 H new ATOM 0 HA GLN A 13 4.026 -3.142 -3.522 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.017 -0.370 -4.732 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.592 -1.873 -5.526 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.950 -1.694 -3.220 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.941 -0.105 -3.959 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.878 0.117 -5.980 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.020 -1.220 -6.706 1.00 0.00 H new ATOM 183 N GLU A 14 6.648 -2.486 -3.060 1.00 0.00 N ATOM 184 CA GLU A 14 8.089 -2.502 -3.271 1.00 0.00 C ATOM 185 C GLU A 14 8.427 -2.137 -4.696 1.00 0.00 C ATOM 186 O GLU A 14 8.035 -2.810 -5.647 1.00 0.00 O ATOM 187 CB GLU A 14 8.709 -3.844 -2.930 1.00 0.00 C ATOM 188 CG GLU A 14 10.201 -3.900 -3.226 1.00 0.00 C ATOM 189 CD GLU A 14 10.584 -5.104 -4.063 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.891 -6.163 -3.475 1.00 0.00 O ATOM 191 OE2 GLU A 14 10.579 -4.987 -5.306 1.00 0.00 O ATOM 0 H GLU A 14 6.358 -2.818 -2.140 1.00 0.00 H new ATOM 0 HA GLU A 14 8.509 -1.758 -2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.545 -4.056 -1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.202 -4.627 -3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.499 -2.990 -3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.753 -3.924 -2.287 1.00 0.00 H new ATOM 198 N ASN A 15 9.140 -1.051 -4.812 1.00 0.00 N ATOM 199 CA ASN A 15 9.544 -0.516 -6.091 1.00 0.00 C ATOM 200 C ASN A 15 10.358 -1.507 -6.903 1.00 0.00 C ATOM 201 O ASN A 15 11.552 -1.689 -6.665 1.00 0.00 O ATOM 202 CB ASN A 15 10.331 0.768 -5.900 1.00 0.00 C ATOM 203 CG ASN A 15 9.784 1.893 -6.747 1.00 0.00 C ATOM 204 OD1 ASN A 15 10.234 2.118 -7.870 1.00 0.00 O ATOM 205 ND2 ASN A 15 8.805 2.600 -6.212 1.00 0.00 N ATOM 0 H ASN A 15 9.463 -0.503 -4.014 1.00 0.00 H new ATOM 0 HA ASN A 15 8.633 -0.307 -6.651 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.304 1.058 -4.850 1.00 0.00 H new ATOM 0 HB3 ASN A 15 11.376 0.595 -6.156 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.388 3.371 -6.734 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.466 2.375 -5.277 1.00 0.00 H new ATOM 212 N PRO A 16 9.732 -2.127 -7.915 1.00 0.00 N ATOM 213 CA PRO A 16 10.421 -3.055 -8.798 1.00 0.00 C ATOM 214 C PRO A 16 11.254 -2.273 -9.795 1.00 0.00 C ATOM 215 O PRO A 16 11.881 -2.827 -10.699 1.00 0.00 O ATOM 216 CB PRO A 16 9.279 -3.793 -9.489 1.00 0.00 C ATOM 217 CG PRO A 16 8.170 -2.798 -9.535 1.00 0.00 C ATOM 218 CD PRO A 16 8.326 -1.924 -8.312 1.00 0.00 C ATOM 0 HA PRO A 16 11.104 -3.734 -8.287 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.564 -4.118 -10.490 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.989 -4.686 -8.935 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.221 -2.202 -10.446 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.201 -3.297 -9.534 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.121 -0.878 -8.539 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.639 -2.219 -7.519 1.00 0.00 H new ATOM 226 N PHE A 17 11.243 -0.967 -9.587 1.00 0.00 N ATOM 227 CA PHE A 17 11.973 -0.023 -10.407 1.00 0.00 C ATOM 228 C PHE A 17 13.315 0.279 -9.769 1.00 0.00 C ATOM 229 O PHE A 17 14.372 -0.039 -10.314 1.00 0.00 O ATOM 230 CB PHE A 17 11.169 1.271 -10.524 1.00 0.00 C ATOM 231 CG PHE A 17 11.551 2.106 -11.706 1.00 0.00 C ATOM 232 CD1 PHE A 17 12.590 1.719 -12.535 1.00 0.00 C ATOM 233 CD2 PHE A 17 10.868 3.275 -11.988 1.00 0.00 C ATOM 234 CE1 PHE A 17 12.941 2.485 -13.629 1.00 0.00 C ATOM 235 CE2 PHE A 17 11.212 4.045 -13.082 1.00 0.00 C ATOM 236 CZ PHE A 17 12.252 3.651 -13.904 1.00 0.00 C ATOM 0 H PHE A 17 10.717 -0.529 -8.831 1.00 0.00 H new ATOM 0 HA PHE A 17 12.131 -0.451 -11.397 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.109 1.026 -10.589 1.00 0.00 H new ATOM 0 HB3 PHE A 17 11.305 1.858 -9.615 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.132 0.809 -12.324 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.058 3.589 -11.347 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.753 2.173 -14.269 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.669 4.954 -13.295 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.525 4.253 -14.758 1.00 0.00 H new ATOM 246 N PHE A 18 13.247 0.889 -8.595 1.00 0.00 N ATOM 247 CA PHE A 18 14.434 1.239 -7.840 1.00 0.00 C ATOM 248 C PHE A 18 15.032 -0.006 -7.205 1.00 0.00 C ATOM 249 O PHE A 18 16.093 0.044 -6.587 1.00 0.00 O ATOM 250 CB PHE A 18 14.079 2.269 -6.771 1.00 0.00 C ATOM 251 CG PHE A 18 13.128 3.319 -7.266 1.00 0.00 C ATOM 252 CD1 PHE A 18 13.426 4.050 -8.399 1.00 0.00 C ATOM 253 CD2 PHE A 18 11.939 3.575 -6.603 1.00 0.00 C ATOM 254 CE1 PHE A 18 12.560 5.018 -8.869 1.00 0.00 C ATOM 255 CE2 PHE A 18 11.069 4.544 -7.065 1.00 0.00 C ATOM 256 CZ PHE A 18 11.379 5.267 -8.199 1.00 0.00 C ATOM 0 H PHE A 18 12.371 1.153 -8.144 1.00 0.00 H new ATOM 0 HA PHE A 18 15.174 1.673 -8.512 1.00 0.00 H new ATOM 0 HB2 PHE A 18 13.636 1.759 -5.915 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.992 2.749 -6.419 1.00 0.00 H new ATOM 0 HD1 PHE A 18 14.350 3.862 -8.926 1.00 0.00 H new ATOM 0 HD2 PHE A 18 11.689 3.012 -5.716 1.00 0.00 H new ATOM 0 HE1 PHE A 18 12.806 5.579 -9.759 1.00 0.00 H new ATOM 0 HE2 PHE A 18 10.146 4.736 -6.538 1.00 0.00 H new ATOM 0 HZ PHE A 18 10.700 6.025 -8.561 1.00 0.00 H new ATOM 266 N SER A 19 14.335 -1.128 -7.371 1.00 0.00 N ATOM 267 CA SER A 19 14.787 -2.395 -6.822 1.00 0.00 C ATOM 268 C SER A 19 16.172 -2.741 -7.348 1.00 0.00 C ATOM 269 O SER A 19 16.312 -3.421 -8.365 1.00 0.00 O ATOM 270 CB SER A 19 13.799 -3.511 -7.174 1.00 0.00 C ATOM 271 OG SER A 19 14.479 -4.703 -7.526 1.00 0.00 O ATOM 0 H SER A 19 13.454 -1.181 -7.883 1.00 0.00 H new ATOM 0 HA SER A 19 14.839 -2.299 -5.737 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.142 -3.701 -6.325 1.00 0.00 H new ATOM 0 HB3 SER A 19 13.166 -3.192 -8.002 1.00 0.00 H new ATOM 0 HG SER A 19 15.012 -4.549 -8.334 1.00 0.00 H new ATOM 277 N GLN A 20 17.195 -2.273 -6.644 1.00 0.00 N ATOM 278 CA GLN A 20 18.571 -2.535 -7.032 1.00 0.00 C ATOM 279 C GLN A 20 19.105 -3.743 -6.277 1.00 0.00 C ATOM 280 O GLN A 20 18.612 -4.071 -5.200 1.00 0.00 O ATOM 281 CB GLN A 20 19.443 -1.308 -6.752 1.00 0.00 C ATOM 282 CG GLN A 20 19.829 -1.152 -5.290 1.00 0.00 C ATOM 283 CD GLN A 20 21.278 -1.518 -5.031 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.806 -2.458 -5.622 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.927 -0.775 -4.143 1.00 0.00 N ATOM 0 H GLN A 20 17.095 -1.709 -5.800 1.00 0.00 H new ATOM 0 HA GLN A 20 18.601 -2.747 -8.101 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.350 -1.373 -7.353 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.910 -0.414 -7.075 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.657 -0.121 -4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.183 -1.781 -4.678 1.00 0.00 H new ATOM 0 HE21 GLN A 20 21.449 -0.004 -3.676 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.904 -0.975 -3.927 1.00 0.00 H new ATOM 294 N PRO A 21 20.122 -4.421 -6.830 1.00 0.00 N ATOM 295 CA PRO A 21 20.726 -5.595 -6.199 1.00 0.00 C ATOM 296 C PRO A 21 21.065 -5.338 -4.735 1.00 0.00 C ATOM 297 O PRO A 21 22.236 -5.255 -4.361 1.00 0.00 O ATOM 298 CB PRO A 21 22.007 -5.837 -7.017 1.00 0.00 C ATOM 299 CG PRO A 21 22.152 -4.641 -7.905 1.00 0.00 C ATOM 300 CD PRO A 21 20.768 -4.100 -8.103 1.00 0.00 C ATOM 0 HA PRO A 21 20.051 -6.451 -6.196 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.873 -5.948 -6.365 1.00 0.00 H new ATOM 0 HB3 PRO A 21 21.930 -6.753 -7.603 1.00 0.00 H new ATOM 0 HG2 PRO A 21 22.801 -3.893 -7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 21 22.603 -4.916 -8.858 1.00 0.00 H new ATOM 0 HD2 PRO A 21 20.775 -3.027 -8.296 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.263 -4.573 -8.946 1.00 0.00 H new ATOM 308 N GLY A 22 20.029 -5.203 -3.913 1.00 0.00 N ATOM 309 CA GLY A 22 20.231 -4.947 -2.503 1.00 0.00 C ATOM 310 C GLY A 22 19.285 -3.896 -1.956 1.00 0.00 C ATOM 311 O GLY A 22 19.338 -3.572 -0.770 1.00 0.00 O ATOM 0 H GLY A 22 19.053 -5.267 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.097 -5.875 -1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.259 -4.624 -2.341 1.00 0.00 H new ATOM 315 N ALA A 23 18.421 -3.350 -2.813 1.00 0.00 N ATOM 316 CA ALA A 23 17.483 -2.326 -2.375 1.00 0.00 C ATOM 317 C ALA A 23 16.234 -2.288 -3.235 1.00 0.00 C ATOM 318 O ALA A 23 16.243 -1.815 -4.372 1.00 0.00 O ATOM 319 CB ALA A 23 18.170 -0.974 -2.348 1.00 0.00 C ATOM 0 H ALA A 23 18.354 -3.598 -3.800 1.00 0.00 H new ATOM 0 HA ALA A 23 17.158 -2.579 -1.366 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.462 -0.213 -2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.013 -1.008 -1.658 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.529 -0.728 -3.347 1.00 0.00 H new ATOM 325 N PRO A 24 15.150 -2.824 -2.674 1.00 0.00 N ATOM 326 CA PRO A 24 13.850 -2.929 -3.305 1.00 0.00 C ATOM 327 C PRO A 24 12.834 -1.916 -2.779 1.00 0.00 C ATOM 328 O PRO A 24 11.949 -2.252 -1.994 1.00 0.00 O ATOM 329 CB PRO A 24 13.475 -4.342 -2.885 1.00 0.00 C ATOM 330 CG PRO A 24 14.072 -4.508 -1.515 1.00 0.00 C ATOM 331 CD PRO A 24 15.110 -3.431 -1.349 1.00 0.00 C ATOM 0 HA PRO A 24 13.864 -2.732 -4.377 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.393 -4.474 -2.864 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.872 -5.080 -3.582 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.303 -4.423 -0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.521 -5.495 -1.408 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.828 -2.711 -0.581 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.078 -3.841 -1.061 1.00 0.00 H new ATOM 339 N ILE A 25 12.984 -0.678 -3.229 1.00 0.00 N ATOM 340 CA ILE A 25 12.121 0.426 -2.855 1.00 0.00 C ATOM 341 C ILE A 25 10.647 0.057 -2.783 1.00 0.00 C ATOM 342 O ILE A 25 10.289 -1.116 -2.836 1.00 0.00 O ATOM 343 CB ILE A 25 12.350 1.569 -3.848 1.00 0.00 C ATOM 344 CG1 ILE A 25 13.757 2.064 -3.647 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.370 2.699 -3.622 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.077 2.174 -2.180 1.00 0.00 C ATOM 0 H ILE A 25 13.725 -0.411 -3.877 1.00 0.00 H new ATOM 0 HA ILE A 25 12.386 0.729 -1.842 1.00 0.00 H new ATOM 0 HB ILE A 25 12.200 1.209 -4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.460 1.383 -4.128 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.878 3.036 -4.125 1.00 0.00 H new ATOM 0 HG21 ILE A 25 11.559 3.494 -4.343 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.353 2.329 -3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.491 3.089 -2.611 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.099 2.533 -2.056 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.387 2.873 -1.708 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.978 1.195 -1.712 1.00 0.00 H new ATOM 358 N LEU A 26 9.800 1.073 -2.584 1.00 0.00 N ATOM 359 CA LEU A 26 8.374 0.864 -2.415 1.00 0.00 C ATOM 360 C LEU A 26 7.527 2.024 -2.868 1.00 0.00 C ATOM 361 O LEU A 26 7.965 2.909 -3.599 1.00 0.00 O ATOM 362 CB LEU A 26 8.141 0.650 -0.946 1.00 0.00 C ATOM 363 CG LEU A 26 9.434 0.405 -0.213 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.352 0.848 1.229 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.843 -1.054 -0.314 1.00 0.00 C ATOM 0 H LEU A 26 10.088 2.050 -2.537 1.00 0.00 H new ATOM 0 HA LEU A 26 8.082 0.014 -3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.642 1.523 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.473 -0.199 -0.802 1.00 0.00 H new ATOM 0 HG LEU A 26 10.204 1.009 -0.693 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.304 0.655 1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.132 1.915 1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.561 0.295 1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.779 -1.207 0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.067 -1.681 0.125 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.977 -1.323 -1.362 1.00 0.00 H new ATOM 377 N GLN A 27 6.297 1.985 -2.390 1.00 0.00 N ATOM 378 CA GLN A 27 5.310 3.017 -2.695 1.00 0.00 C ATOM 379 C GLN A 27 3.895 2.602 -2.269 1.00 0.00 C ATOM 380 O GLN A 27 2.948 2.695 -3.049 1.00 0.00 O ATOM 381 CB GLN A 27 5.343 3.361 -4.187 1.00 0.00 C ATOM 382 CG GLN A 27 4.550 4.608 -4.540 1.00 0.00 C ATOM 383 CD GLN A 27 5.295 5.884 -4.199 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.244 6.265 -4.883 1.00 0.00 O ATOM 385 NE2 GLN A 27 4.869 6.553 -3.133 1.00 0.00 N ATOM 0 H GLN A 27 5.950 1.243 -1.782 1.00 0.00 H new ATOM 0 HA GLN A 27 5.575 3.904 -2.120 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.379 3.499 -4.497 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.950 2.518 -4.755 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.320 4.599 -5.605 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.599 4.593 -4.008 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.078 6.202 -2.593 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.333 7.418 -2.855 1.00 0.00 H new ATOM 394 N CYS A 28 3.775 2.170 -1.015 1.00 0.00 N ATOM 395 CA CYS A 28 2.497 1.755 -0.416 1.00 0.00 C ATOM 396 C CYS A 28 1.476 1.248 -1.433 1.00 0.00 C ATOM 397 O CYS A 28 1.027 1.987 -2.308 1.00 0.00 O ATOM 398 CB CYS A 28 1.871 2.910 0.371 1.00 0.00 C ATOM 399 SG CYS A 28 0.953 2.383 1.856 1.00 0.00 S ATOM 0 H CYS A 28 4.566 2.096 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 28 2.743 0.923 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.659 3.602 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.196 3.460 -0.285 1.00 0.00 H new ATOM 404 N MET A 29 1.077 -0.011 -1.273 1.00 0.00 N ATOM 405 CA MET A 29 0.071 -0.619 -2.142 1.00 0.00 C ATOM 406 C MET A 29 -1.292 0.028 -1.908 1.00 0.00 C ATOM 407 O MET A 29 -1.814 0.729 -2.774 1.00 0.00 O ATOM 408 CB MET A 29 -0.022 -2.124 -1.880 1.00 0.00 C ATOM 409 CG MET A 29 -1.217 -2.784 -2.548 1.00 0.00 C ATOM 410 SD MET A 29 -0.795 -4.351 -3.333 1.00 0.00 S ATOM 411 CE MET A 29 0.208 -5.107 -2.056 1.00 0.00 C ATOM 0 H MET A 29 1.436 -0.632 -0.548 1.00 0.00 H new ATOM 0 HA MET A 29 0.370 -0.457 -3.178 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.891 -2.603 -2.233 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.077 -2.295 -0.805 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.997 -2.952 -1.805 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.630 -2.107 -3.296 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.576 -6.071 -2.406 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.053 -4.458 -1.825 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.394 -5.252 -1.159 1.00 0.00 H new ATOM 894 N VAL A 61 -0.424 6.983 3.579 1.00 0.00 N ATOM 895 CA VAL A 61 0.793 7.710 3.231 1.00 0.00 C ATOM 896 C VAL A 61 1.957 7.270 4.110 1.00 0.00 C ATOM 897 O VAL A 61 2.495 8.060 4.886 1.00 0.00 O ATOM 898 CB VAL A 61 0.602 9.231 3.377 1.00 0.00 C ATOM 899 CG1 VAL A 61 -0.108 9.798 2.158 1.00 0.00 C ATOM 900 CG2 VAL A 61 -0.166 9.551 4.650 1.00 0.00 C ATOM 0 HA VAL A 61 1.015 7.480 2.189 1.00 0.00 H new ATOM 0 HB VAL A 61 1.584 9.699 3.446 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.235 10.874 2.278 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.486 9.600 1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.086 9.327 2.055 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.292 10.630 4.737 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.145 9.073 4.614 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.388 9.179 5.512 1.00 0.00 H new ATOM 910 N ALA A 62 2.338 6.001 3.980 1.00 0.00 N ATOM 911 CA ALA A 62 3.439 5.433 4.756 1.00 0.00 C ATOM 912 C ALA A 62 3.650 6.148 6.064 1.00 0.00 C ATOM 913 O ALA A 62 4.201 7.248 6.125 1.00 0.00 O ATOM 914 CB ALA A 62 4.726 5.421 3.951 1.00 0.00 C ATOM 0 H ALA A 62 1.896 5.342 3.339 1.00 0.00 H new ATOM 0 HA ALA A 62 3.157 4.406 4.987 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.528 4.993 4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.587 4.820 3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.988 6.441 3.669 1.00 0.00 H new ATOM 920 N LYS A 63 3.254 5.461 7.112 1.00 0.00 N ATOM 921 CA LYS A 63 3.428 5.945 8.454 1.00 0.00 C ATOM 922 C LYS A 63 4.852 6.383 8.599 1.00 0.00 C ATOM 923 O LYS A 63 5.159 7.466 9.095 1.00 0.00 O ATOM 924 CB LYS A 63 3.191 4.826 9.445 1.00 0.00 C ATOM 925 CG LYS A 63 2.603 3.581 8.844 1.00 0.00 C ATOM 926 CD LYS A 63 1.424 3.065 9.649 1.00 0.00 C ATOM 927 CE LYS A 63 1.570 1.588 9.974 1.00 0.00 C ATOM 928 NZ LYS A 63 0.263 0.878 9.910 1.00 0.00 N ATOM 0 H LYS A 63 2.801 4.549 7.052 1.00 0.00 H new ATOM 0 HA LYS A 63 2.728 6.759 8.643 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.138 4.573 9.922 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.525 5.186 10.229 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.283 3.787 7.823 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.370 2.808 8.787 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.338 3.635 10.574 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.503 3.225 9.089 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.268 1.129 9.274 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.997 1.475 10.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.348 -0.048 10.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.463 1.443 10.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.010 0.742 8.916 1.00 0.00 H new ATOM 942 N SER A 64 5.717 5.502 8.132 1.00 0.00 N ATOM 943 CA SER A 64 7.125 5.743 8.166 1.00 0.00 C ATOM 944 C SER A 64 7.704 5.515 6.785 1.00 0.00 C ATOM 945 O SER A 64 7.114 4.807 5.969 1.00 0.00 O ATOM 946 CB SER A 64 7.811 4.861 9.210 1.00 0.00 C ATOM 947 OG SER A 64 7.206 3.582 9.275 1.00 0.00 O ATOM 0 H SER A 64 5.453 4.606 7.722 1.00 0.00 H new ATOM 0 HA SER A 64 7.303 6.778 8.458 1.00 0.00 H new ATOM 0 HB2 SER A 64 8.867 4.755 8.963 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.759 5.341 10.187 1.00 0.00 H new ATOM 0 HG SER A 64 7.773 2.928 8.815 1.00 0.00 H new ATOM 953 N TYR A 65 8.836 6.130 6.503 1.00 0.00 N ATOM 954 CA TYR A 65 9.437 5.994 5.192 1.00 0.00 C ATOM 955 C TYR A 65 10.940 5.893 5.256 1.00 0.00 C ATOM 956 O TYR A 65 11.573 6.309 6.225 1.00 0.00 O ATOM 957 CB TYR A 65 9.064 7.189 4.329 1.00 0.00 C ATOM 958 CG TYR A 65 9.102 8.513 5.063 1.00 0.00 C ATOM 959 CD1 TYR A 65 8.336 8.727 6.203 1.00 0.00 C ATOM 960 CD2 TYR A 65 9.914 9.549 4.615 1.00 0.00 C ATOM 961 CE1 TYR A 65 8.378 9.935 6.875 1.00 0.00 C ATOM 962 CE2 TYR A 65 9.958 10.760 5.281 1.00 0.00 C ATOM 963 CZ TYR A 65 9.190 10.947 6.411 1.00 0.00 C ATOM 964 OH TYR A 65 9.235 12.150 7.078 1.00 0.00 O ATOM 0 H TYR A 65 9.352 6.721 7.155 1.00 0.00 H new ATOM 0 HA TYR A 65 9.054 5.069 4.760 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.744 7.237 3.479 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.062 7.036 3.928 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.698 7.937 6.570 1.00 0.00 H new ATOM 0 HD2 TYR A 65 10.520 9.406 3.733 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.777 10.085 7.760 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.591 11.556 4.918 1.00 0.00 H new ATOM 0 HH TYR A 65 9.857 12.754 6.621 1.00 0.00 H new ATOM 974 N ASN A 66 11.507 5.380 4.179 1.00 0.00 N ATOM 975 CA ASN A 66 12.951 5.272 4.071 1.00 0.00 C ATOM 976 C ASN A 66 13.361 5.908 2.770 1.00 0.00 C ATOM 977 O ASN A 66 14.362 5.559 2.146 1.00 0.00 O ATOM 978 CB ASN A 66 13.411 3.823 4.146 1.00 0.00 C ATOM 979 CG ASN A 66 14.341 3.567 5.315 1.00 0.00 C ATOM 980 OD1 ASN A 66 13.900 3.210 6.408 1.00 0.00 O ATOM 981 ND2 ASN A 66 15.636 3.751 5.091 1.00 0.00 N ATOM 0 H ASN A 66 10.992 5.033 3.370 1.00 0.00 H new ATOM 0 HA ASN A 66 13.425 5.786 4.907 1.00 0.00 H new ATOM 0 HB2 ASN A 66 12.540 3.173 4.230 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.918 3.558 3.218 1.00 0.00 H new ATOM 0 HD21 ASN A 66 16.310 3.596 5.840 1.00 0.00 H new ATOM 0 HD22 ASN A 66 15.957 4.047 4.169 1.00 0.00 H new ATOM 988 N ARG A 67 12.529 6.853 2.398 1.00 0.00 N ATOM 989 CA ARG A 67 12.674 7.630 1.181 1.00 0.00 C ATOM 990 C ARG A 67 14.011 7.383 0.503 1.00 0.00 C ATOM 991 O ARG A 67 15.074 7.521 1.109 1.00 0.00 O ATOM 992 CB ARG A 67 12.510 9.108 1.500 1.00 0.00 C ATOM 993 CG ARG A 67 11.623 9.857 0.524 1.00 0.00 C ATOM 994 CD ARG A 67 12.273 11.155 0.071 1.00 0.00 C ATOM 995 NE ARG A 67 12.221 12.179 1.110 1.00 0.00 N ATOM 996 CZ ARG A 67 13.095 13.174 1.213 1.00 0.00 C ATOM 997 NH1 ARG A 67 14.089 13.285 0.340 1.00 0.00 N ATOM 998 NH2 ARG A 67 12.976 14.059 2.192 1.00 0.00 N ATOM 0 H ARG A 67 11.709 7.112 2.946 1.00 0.00 H new ATOM 0 HA ARG A 67 11.897 7.314 0.485 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.095 9.208 2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 67 13.494 9.577 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.420 9.228 -0.343 1.00 0.00 H new ATOM 0 HG3 ARG A 67 10.663 10.073 0.993 1.00 0.00 H new ATOM 0 HD2 ARG A 67 13.311 10.966 -0.201 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.770 11.520 -0.825 1.00 0.00 H new ATOM 0 HE ARG A 67 11.469 12.127 1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 67 14.184 12.605 -0.414 1.00 0.00 H new ATOM 0 HH12 ARG A 67 14.758 14.051 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 67 12.214 13.976 2.865 1.00 0.00 H new ATOM 0 HH22 ARG A 67 13.646 14.824 2.273 1.00 0.00 H new ATOM 1012 N VAL A 68 13.935 7.026 -0.766 1.00 0.00 N ATOM 1013 CA VAL A 68 15.119 6.762 -1.568 1.00 0.00 C ATOM 1014 C VAL A 68 15.053 7.536 -2.870 1.00 0.00 C ATOM 1015 O VAL A 68 15.363 7.009 -3.937 1.00 0.00 O ATOM 1016 CB VAL A 68 15.279 5.257 -1.879 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.033 4.413 -0.638 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.340 4.834 -3.002 1.00 0.00 C ATOM 0 H VAL A 68 13.055 6.911 -1.270 1.00 0.00 H new ATOM 0 HA VAL A 68 15.982 7.085 -0.986 1.00 0.00 H new ATOM 0 HB VAL A 68 16.306 5.092 -2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.152 3.358 -0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.750 4.687 0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.021 4.588 -0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.470 3.771 -3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.309 5.023 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.569 5.405 -3.902 1.00 0.00 H new ATOM 1028 N THR A 69 14.635 8.790 -2.761 1.00 0.00 N ATOM 1029 CA THR A 69 14.500 9.666 -3.918 1.00 0.00 C ATOM 1030 C THR A 69 15.250 9.109 -5.118 1.00 0.00 C ATOM 1031 O THR A 69 16.467 8.927 -5.080 1.00 0.00 O ATOM 1032 CB THR A 69 15.007 11.068 -3.605 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.205 11.688 -2.617 1.00 0.00 O ATOM 1034 CG2 THR A 69 15.028 11.967 -4.821 1.00 0.00 C ATOM 0 H THR A 69 14.381 9.227 -1.875 1.00 0.00 H new ATOM 0 HA THR A 69 13.439 9.720 -4.161 1.00 0.00 H new ATOM 0 HB THR A 69 16.028 10.939 -3.246 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.275 11.722 -2.924 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.398 12.953 -4.538 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.682 11.538 -5.580 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.019 12.060 -5.223 1.00 0.00 H new ATOM 1042 N VAL A 70 14.508 8.834 -6.177 1.00 0.00 N ATOM 1043 CA VAL A 70 15.086 8.287 -7.395 1.00 0.00 C ATOM 1044 C VAL A 70 14.736 9.124 -8.612 1.00 0.00 C ATOM 1045 O VAL A 70 14.217 10.234 -8.500 1.00 0.00 O ATOM 1046 CB VAL A 70 14.625 6.843 -7.649 1.00 0.00 C ATOM 1047 CG1 VAL A 70 15.817 5.968 -7.995 1.00 0.00 C ATOM 1048 CG2 VAL A 70 13.878 6.289 -6.444 1.00 0.00 C ATOM 0 H VAL A 70 13.500 8.981 -6.219 1.00 0.00 H new ATOM 0 HA VAL A 70 16.165 8.301 -7.244 1.00 0.00 H new ATOM 0 HB VAL A 70 13.936 6.844 -8.494 1.00 0.00 H new ATOM 0 HG11 VAL A 70 15.479 4.947 -8.173 1.00 0.00 H new ATOM 0 HG12 VAL A 70 16.302 6.352 -8.893 1.00 0.00 H new ATOM 0 HG13 VAL A 70 16.527 5.976 -7.168 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.563 5.266 -6.650 1.00 0.00 H new ATOM 0 HG22 VAL A 70 14.534 6.298 -5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.002 6.905 -6.244 1.00 0.00 H new ATOM 1058 N MET A 71 15.036 8.571 -9.775 1.00 0.00 N ATOM 1059 CA MET A 71 14.775 9.237 -11.043 1.00 0.00 C ATOM 1060 C MET A 71 15.135 10.712 -10.964 1.00 0.00 C ATOM 1061 O MET A 71 16.184 11.080 -10.435 1.00 0.00 O ATOM 1062 CB MET A 71 13.308 9.083 -11.447 1.00 0.00 C ATOM 1063 CG MET A 71 12.664 7.812 -10.942 1.00 0.00 C ATOM 1064 SD MET A 71 12.424 6.586 -12.244 1.00 0.00 S ATOM 1065 CE MET A 71 14.013 6.641 -13.068 1.00 0.00 C ATOM 0 H MET A 71 15.466 7.651 -9.869 1.00 0.00 H new ATOM 0 HA MET A 71 15.399 8.763 -11.800 1.00 0.00 H new ATOM 0 HB2 MET A 71 12.746 9.938 -11.071 1.00 0.00 H new ATOM 0 HB3 MET A 71 13.236 9.108 -12.534 1.00 0.00 H new ATOM 0 HG2 MET A 71 13.285 7.383 -10.155 1.00 0.00 H new ATOM 0 HG3 MET A 71 11.700 8.052 -10.493 1.00 0.00 H new ATOM 0 HE1 MET A 71 14.126 5.760 -13.699 1.00 0.00 H new ATOM 0 HE2 MET A 71 14.073 7.539 -13.684 1.00 0.00 H new ATOM 0 HE3 MET A 71 14.809 6.658 -12.323 1.00 0.00 H new ATOM 1075 N GLY A 72 14.257 11.555 -11.492 1.00 0.00 N ATOM 1076 CA GLY A 72 14.495 12.978 -11.472 1.00 0.00 C ATOM 1077 C GLY A 72 14.183 13.604 -10.126 1.00 0.00 C ATOM 1078 O GLY A 72 13.955 14.811 -10.033 1.00 0.00 O ATOM 0 H GLY A 72 13.382 11.273 -11.934 1.00 0.00 H new ATOM 0 HA2 GLY A 72 15.537 13.172 -11.725 1.00 0.00 H new ATOM 0 HA3 GLY A 72 13.886 13.455 -12.240 1.00 0.00 H new ATOM 1082 N GLY A 73 14.172 12.783 -9.080 1.00 0.00 N ATOM 1083 CA GLY A 73 13.885 13.279 -7.750 1.00 0.00 C ATOM 1084 C GLY A 73 12.595 12.711 -7.190 1.00 0.00 C ATOM 1085 O GLY A 73 11.817 13.429 -6.561 1.00 0.00 O ATOM 0 H GLY A 73 14.357 11.781 -9.132 1.00 0.00 H new ATOM 0 HA2 GLY A 73 14.710 13.026 -7.084 1.00 0.00 H new ATOM 0 HA3 GLY A 73 13.819 14.367 -7.777 1.00 0.00 H new ATOM 1089 N PHE A 74 12.366 11.419 -7.416 1.00 0.00 N ATOM 1090 CA PHE A 74 11.161 10.761 -6.925 1.00 0.00 C ATOM 1091 C PHE A 74 11.211 10.626 -5.410 1.00 0.00 C ATOM 1092 O PHE A 74 12.135 11.124 -4.767 1.00 0.00 O ATOM 1093 CB PHE A 74 10.996 9.387 -7.579 1.00 0.00 C ATOM 1094 CG PHE A 74 10.397 9.451 -8.956 1.00 0.00 C ATOM 1095 CD1 PHE A 74 10.797 10.427 -9.854 1.00 0.00 C ATOM 1096 CD2 PHE A 74 9.429 8.541 -9.351 1.00 0.00 C ATOM 1097 CE1 PHE A 74 10.246 10.495 -11.120 1.00 0.00 C ATOM 1098 CE2 PHE A 74 8.873 8.603 -10.616 1.00 0.00 C ATOM 1099 CZ PHE A 74 9.283 9.581 -11.501 1.00 0.00 C ATOM 0 H PHE A 74 12.998 10.810 -7.935 1.00 0.00 H new ATOM 0 HA PHE A 74 10.300 11.374 -7.190 1.00 0.00 H new ATOM 0 HB2 PHE A 74 11.970 8.901 -7.636 1.00 0.00 H new ATOM 0 HB3 PHE A 74 10.365 8.764 -6.945 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.549 11.144 -9.561 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.105 7.774 -8.663 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.568 11.261 -11.810 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.119 7.888 -10.911 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.851 9.631 -12.490 1.00 0.00 H new ATOM 1109 N LYS A 75 10.212 9.964 -4.841 1.00 0.00 N ATOM 1110 CA LYS A 75 10.157 9.785 -3.396 1.00 0.00 C ATOM 1111 C LYS A 75 9.243 8.627 -2.993 1.00 0.00 C ATOM 1112 O LYS A 75 8.038 8.811 -2.823 1.00 0.00 O ATOM 1113 CB LYS A 75 9.668 11.070 -2.723 1.00 0.00 C ATOM 1114 CG LYS A 75 9.535 12.245 -3.676 1.00 0.00 C ATOM 1115 CD LYS A 75 8.492 11.972 -4.746 1.00 0.00 C ATOM 1116 CE LYS A 75 7.382 13.008 -4.716 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.165 13.629 -6.051 1.00 0.00 N ATOM 0 H LYS A 75 9.435 9.545 -5.352 1.00 0.00 H new ATOM 0 HA LYS A 75 11.168 9.549 -3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.701 10.880 -2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.360 11.338 -1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 75 9.261 13.140 -3.117 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.498 12.446 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.966 11.973 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.068 10.979 -4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 75 6.457 12.539 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.629 13.783 -3.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.399 14.330 -5.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 8.039 14.098 -6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.904 12.893 -6.738 1.00 0.00 H new ATOM 1131 N VAL A 76 9.825 7.447 -2.806 1.00 0.00 N ATOM 1132 CA VAL A 76 9.063 6.273 -2.377 1.00 0.00 C ATOM 1133 C VAL A 76 9.032 6.229 -0.887 1.00 0.00 C ATOM 1134 O VAL A 76 8.683 5.211 -0.288 1.00 0.00 O ATOM 1135 CB VAL A 76 9.718 4.955 -2.852 1.00 0.00 C ATOM 1136 CG1 VAL A 76 9.683 4.862 -4.369 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.152 4.956 -2.339 1.00 0.00 C ATOM 0 H VAL A 76 10.821 7.275 -2.944 1.00 0.00 H new ATOM 0 HA VAL A 76 8.066 6.359 -2.808 1.00 0.00 H new ATOM 0 HB VAL A 76 9.178 4.091 -2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.148 3.929 -4.687 1.00 0.00 H new ATOM 0 HG12 VAL A 76 8.648 4.887 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.228 5.703 -4.798 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.652 4.040 -2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.683 5.817 -2.745 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.149 5.012 -1.250 1.00 0.00 H new ATOM 1147 N GLU A 77 9.452 7.328 -0.299 1.00 0.00 N ATOM 1148 CA GLU A 77 9.544 7.408 1.151 1.00 0.00 C ATOM 1149 C GLU A 77 9.761 5.989 1.616 1.00 0.00 C ATOM 1150 O GLU A 77 9.112 5.504 2.539 1.00 0.00 O ATOM 1151 CB GLU A 77 8.263 7.994 1.752 1.00 0.00 C ATOM 1152 CG GLU A 77 7.288 8.524 0.713 1.00 0.00 C ATOM 1153 CD GLU A 77 7.637 9.922 0.244 1.00 0.00 C ATOM 1154 OE1 GLU A 77 8.502 10.562 0.876 1.00 0.00 O ATOM 1155 OE2 GLU A 77 7.045 10.376 -0.758 1.00 0.00 O ATOM 0 H GLU A 77 9.734 8.174 -0.793 1.00 0.00 H new ATOM 0 HA GLU A 77 10.354 8.065 1.468 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.766 7.226 2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 77 8.528 8.802 2.434 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.275 7.850 -0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.282 8.526 1.132 1.00 0.00 H new ATOM 1162 N ASN A 78 10.633 5.311 0.859 1.00 0.00 N ATOM 1163 CA ASN A 78 10.908 3.904 1.043 1.00 0.00 C ATOM 1164 C ASN A 78 10.100 3.406 2.209 1.00 0.00 C ATOM 1165 O ASN A 78 10.615 3.096 3.284 1.00 0.00 O ATOM 1166 CB ASN A 78 12.378 3.582 1.206 1.00 0.00 C ATOM 1167 CG ASN A 78 12.545 2.096 1.063 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.056 1.506 0.099 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.222 1.474 2.000 1.00 0.00 N ATOM 0 H ASN A 78 11.164 5.738 0.100 1.00 0.00 H new ATOM 0 HA ASN A 78 10.614 3.385 0.130 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.969 4.106 0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.735 3.914 2.181 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.359 0.465 1.945 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.611 2.000 2.783 1.00 0.00 H new ATOM 1174 N HIS A 79 8.810 3.413 1.972 1.00 0.00 N ATOM 1175 CA HIS A 79 7.825 3.052 2.956 1.00 0.00 C ATOM 1176 C HIS A 79 8.268 1.967 3.899 1.00 0.00 C ATOM 1177 O HIS A 79 8.604 0.853 3.511 1.00 0.00 O ATOM 1178 CB HIS A 79 6.522 2.675 2.275 1.00 0.00 C ATOM 1179 CG HIS A 79 5.952 3.833 1.550 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.752 3.831 0.889 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.472 5.065 1.399 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.579 5.048 0.356 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.600 5.840 0.638 1.00 0.00 N ATOM 0 H HIS A 79 8.411 3.675 1.071 1.00 0.00 H new ATOM 0 HA HIS A 79 7.677 3.935 3.578 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.695 1.854 1.579 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.808 2.318 3.018 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.416 5.400 1.804 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.719 5.343 -0.227 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.723 6.813 0.357 1.00 0.00 H new ATOM 1191 N THR A 80 8.229 2.322 5.157 1.00 0.00 N ATOM 1192 CA THR A 80 8.584 1.405 6.219 1.00 0.00 C ATOM 1193 C THR A 80 7.323 0.977 6.966 1.00 0.00 C ATOM 1194 O THR A 80 7.207 -0.172 7.395 1.00 0.00 O ATOM 1195 CB THR A 80 9.612 2.051 7.138 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.994 2.944 8.043 1.00 0.00 O ATOM 1197 CG2 THR A 80 10.663 2.819 6.363 1.00 0.00 C ATOM 0 H THR A 80 7.952 3.250 5.478 1.00 0.00 H new ATOM 0 HA THR A 80 9.042 0.507 5.804 1.00 0.00 H new ATOM 0 HB THR A 80 10.090 1.235 7.680 1.00 0.00 H new ATOM 0 HG1 THR A 80 9.443 2.891 8.913 1.00 0.00 H new ATOM 0 HG21 THR A 80 11.376 3.263 7.058 1.00 0.00 H new ATOM 0 HG22 THR A 80 11.187 2.140 5.690 1.00 0.00 H new ATOM 0 HG23 THR A 80 10.183 3.607 5.782 1.00 0.00 H new ATOM 1205 N ALA A 81 6.359 1.895 7.082 1.00 0.00 N ATOM 1206 CA ALA A 81 5.099 1.607 7.723 1.00 0.00 C ATOM 1207 C ALA A 81 4.000 2.347 6.967 1.00 0.00 C ATOM 1208 O ALA A 81 4.225 3.457 6.490 1.00 0.00 O ATOM 1209 CB ALA A 81 5.146 2.016 9.188 1.00 0.00 C ATOM 0 H ALA A 81 6.441 2.850 6.732 1.00 0.00 H new ATOM 0 HA ALA A 81 4.893 0.537 7.697 1.00 0.00 H new ATOM 0 HB1 ALA A 81 4.189 1.793 9.659 1.00 0.00 H new ATOM 0 HB2 ALA A 81 5.937 1.464 9.695 1.00 0.00 H new ATOM 0 HB3 ALA A 81 5.346 3.085 9.261 1.00 0.00 H new ATOM 1215 N CYS A 82 2.824 1.743 6.837 1.00 0.00 N ATOM 1216 CA CYS A 82 1.730 2.387 6.112 1.00 0.00 C ATOM 1217 C CYS A 82 0.434 2.389 6.919 1.00 0.00 C ATOM 1218 O CYS A 82 0.004 1.350 7.421 1.00 0.00 O ATOM 1219 CB CYS A 82 1.505 1.692 4.766 1.00 0.00 C ATOM 1220 SG CYS A 82 2.315 2.521 3.356 1.00 0.00 S ATOM 0 H CYS A 82 2.603 0.822 7.217 1.00 0.00 H new ATOM 0 HA CYS A 82 2.018 3.425 5.943 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.873 0.668 4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.434 1.634 4.573 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.195 3.561 7.029 1.00 0.00 N ATOM 1226 CA HIS A 83 -1.452 3.687 7.763 1.00 0.00 C ATOM 1227 C HIS A 83 -2.567 4.190 6.857 1.00 0.00 C ATOM 1228 O HIS A 83 -2.615 5.367 6.503 1.00 0.00 O ATOM 1229 CB HIS A 83 -1.312 4.628 8.956 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.238 6.076 8.583 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -1.778 7.079 9.358 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -0.681 6.689 7.512 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -1.558 8.246 8.782 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -0.893 8.039 7.660 1.00 0.00 N ATOM 0 H HIS A 83 0.145 4.432 6.621 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.706 2.692 8.128 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.159 4.478 9.625 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -0.414 4.360 9.514 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -2.271 6.941 10.240 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.166 6.207 6.694 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.869 9.207 9.164 1.00 0.00 H new