USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 Single : A 11 THR OG1 : rot 68:sc= 0.226! USER MOD Single : A 13 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.22) USER MOD Single : A 15 ASN : amide:sc= -11.4! C(o=-11!,f=-13!) USER MOD Single : A 19 SER OG : rot -19:sc= 0.519! USER MOD Single : A 20 GLN : amide:sc= -0.525 X(o=-0.52,f=-0.26) USER MOD Single : A 27 GLN : amide:sc= -3.97! C(o=-4!,f=-7.8!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot 9:sc= 0.209 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.365 USER MOD Single : A 71 MET CE :methyl -133:sc= -9.31! (180deg=-12.3!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -8.58! C(o=-8.6!,f=-18!) USER MOD Single : A 79 HIS : no HD1:sc= -16.1! C(o=-16!,f=-15!) USER MOD Single : A 80 THR OG1 : rot 170:sc= -3.49! USER MOD Single : A 83 HIS : no HD1:sc= -8.09! C(o=-8.1!,f=-7.7!) USER MOD Single : A 84 CYS SG : rot 50:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -0.951 7.430 7.113 1.00 0.00 N ATOM 124 CA CYS A 10 -1.174 6.351 6.156 1.00 0.00 C ATOM 125 C CYS A 10 -2.531 6.492 5.473 1.00 0.00 C ATOM 126 O CYS A 10 -3.482 7.004 6.063 1.00 0.00 O ATOM 127 CB CYS A 10 -1.088 5.001 6.867 1.00 0.00 C ATOM 128 SG CYS A 10 -1.613 3.584 5.852 1.00 0.00 S ATOM 0 HA CYS A 10 -0.400 6.410 5.390 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.060 4.839 7.191 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.704 5.037 7.766 1.00 0.00 H new ATOM 133 N THR A 11 -2.617 6.033 4.227 1.00 0.00 N ATOM 134 CA THR A 11 -3.862 6.108 3.472 1.00 0.00 C ATOM 135 C THR A 11 -3.746 5.328 2.173 1.00 0.00 C ATOM 136 O THR A 11 -2.823 4.534 2.000 1.00 0.00 O ATOM 137 CB THR A 11 -4.216 7.563 3.170 1.00 0.00 C ATOM 138 OG1 THR A 11 -5.284 7.638 2.243 1.00 0.00 O ATOM 139 CG2 THR A 11 -3.058 8.350 2.601 1.00 0.00 C ATOM 0 H THR A 11 -1.841 5.606 3.721 1.00 0.00 H new ATOM 0 HA THR A 11 -4.654 5.668 4.078 1.00 0.00 H new ATOM 0 HB THR A 11 -4.497 7.999 4.129 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.105 7.306 2.662 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.374 9.375 2.408 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.234 8.353 3.315 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.729 7.891 1.669 1.00 0.00 H new ATOM 147 N LEU A 12 -4.680 5.565 1.261 1.00 0.00 N ATOM 148 CA LEU A 12 -4.672 4.884 -0.025 1.00 0.00 C ATOM 149 C LEU A 12 -4.232 5.815 -1.129 1.00 0.00 C ATOM 150 O LEU A 12 -4.683 6.958 -1.217 1.00 0.00 O ATOM 151 CB LEU A 12 -6.047 4.317 -0.354 1.00 0.00 C ATOM 152 CG LEU A 12 -6.394 3.024 0.373 1.00 0.00 C ATOM 153 CD1 LEU A 12 -5.814 3.040 1.776 1.00 0.00 C ATOM 154 CD2 LEU A 12 -7.901 2.842 0.402 1.00 0.00 C ATOM 0 H LEU A 12 -5.450 6.222 1.388 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.960 4.062 0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.801 5.067 -0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.105 4.140 -1.428 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.957 2.179 -0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.069 2.111 2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.730 3.138 1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.227 3.883 2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.146 1.916 0.923 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.359 3.683 0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.282 2.796 -0.618 1.00 0.00 H new ATOM 166 N GLN A 13 -3.353 5.315 -1.976 1.00 0.00 N ATOM 167 CA GLN A 13 -2.853 6.099 -3.086 1.00 0.00 C ATOM 168 C GLN A 13 -3.678 5.855 -4.319 1.00 0.00 C ATOM 169 O GLN A 13 -3.157 5.670 -5.418 1.00 0.00 O ATOM 170 CB GLN A 13 -1.412 5.767 -3.355 1.00 0.00 C ATOM 171 CG GLN A 13 -0.497 6.239 -2.250 1.00 0.00 C ATOM 172 CD GLN A 13 0.738 6.949 -2.766 1.00 0.00 C ATOM 173 OE1 GLN A 13 1.632 6.329 -3.341 1.00 0.00 O ATOM 174 NE2 GLN A 13 0.792 8.259 -2.560 1.00 0.00 N ATOM 0 H GLN A 13 -2.972 4.371 -1.916 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.927 7.154 -2.821 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.307 4.689 -3.475 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.106 6.224 -4.296 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.048 6.912 -1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.192 5.383 -1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.027 8.731 -2.078 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.598 8.793 -2.883 1.00 0.00 H new ATOM 183 N GLU A 14 -4.969 5.843 -4.094 1.00 0.00 N ATOM 184 CA GLU A 14 -5.955 5.606 -5.141 1.00 0.00 C ATOM 185 C GLU A 14 -5.291 5.447 -6.486 1.00 0.00 C ATOM 186 O GLU A 14 -4.589 6.333 -6.968 1.00 0.00 O ATOM 187 CB GLU A 14 -6.984 6.719 -5.214 1.00 0.00 C ATOM 188 CG GLU A 14 -7.897 6.615 -6.426 1.00 0.00 C ATOM 189 CD GLU A 14 -8.083 7.944 -7.131 1.00 0.00 C ATOM 190 OE1 GLU A 14 -7.259 8.855 -6.906 1.00 0.00 O ATOM 191 OE2 GLU A 14 -9.052 8.073 -7.908 1.00 0.00 O ATOM 0 H GLU A 14 -5.377 5.998 -3.172 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.469 4.680 -4.882 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.590 6.704 -4.308 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.469 7.680 -5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.483 5.891 -7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.869 6.235 -6.112 1.00 0.00 H new ATOM 198 N ASN A 15 -5.509 4.294 -7.058 1.00 0.00 N ATOM 199 CA ASN A 15 -4.930 3.941 -8.336 1.00 0.00 C ATOM 200 C ASN A 15 -5.676 4.521 -9.525 1.00 0.00 C ATOM 201 O ASN A 15 -6.702 3.989 -9.949 1.00 0.00 O ATOM 202 CB ASN A 15 -4.855 2.431 -8.475 1.00 0.00 C ATOM 203 CG ASN A 15 -3.446 1.961 -8.716 1.00 0.00 C ATOM 204 OD1 ASN A 15 -2.844 2.243 -9.752 1.00 0.00 O ATOM 205 ND2 ASN A 15 -2.915 1.245 -7.749 1.00 0.00 N ATOM 0 H ASN A 15 -6.096 3.565 -6.652 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.932 4.378 -8.347 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.245 1.963 -7.571 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.491 2.110 -9.300 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.961 0.895 -7.838 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.457 1.039 -6.910 1.00 0.00 H new ATOM 212 N PRO A 16 -5.121 5.583 -10.130 1.00 0.00 N ATOM 213 CA PRO A 16 -5.689 6.181 -11.324 1.00 0.00 C ATOM 214 C PRO A 16 -5.274 5.351 -12.524 1.00 0.00 C ATOM 215 O PRO A 16 -5.588 5.656 -13.674 1.00 0.00 O ATOM 216 CB PRO A 16 -5.050 7.565 -11.359 1.00 0.00 C ATOM 217 CG PRO A 16 -3.716 7.379 -10.715 1.00 0.00 C ATOM 218 CD PRO A 16 -3.855 6.230 -9.741 1.00 0.00 C ATOM 0 HA PRO A 16 -6.778 6.233 -11.333 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.950 7.930 -12.381 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.653 8.294 -10.818 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.953 7.161 -11.463 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.406 8.288 -10.199 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.015 5.540 -9.816 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.887 6.582 -8.710 1.00 0.00 H new ATOM 226 N PHE A 17 -4.557 4.282 -12.200 1.00 0.00 N ATOM 227 CA PHE A 17 -4.048 3.328 -13.169 1.00 0.00 C ATOM 228 C PHE A 17 -5.065 2.221 -13.383 1.00 0.00 C ATOM 229 O PHE A 17 -5.456 1.912 -14.509 1.00 0.00 O ATOM 230 CB PHE A 17 -2.747 2.710 -12.642 1.00 0.00 C ATOM 231 CG PHE A 17 -1.997 1.920 -13.677 1.00 0.00 C ATOM 232 CD1 PHE A 17 -2.447 1.866 -14.986 1.00 0.00 C ATOM 233 CD2 PHE A 17 -0.846 1.225 -13.338 1.00 0.00 C ATOM 234 CE1 PHE A 17 -1.764 1.134 -15.939 1.00 0.00 C ATOM 235 CE2 PHE A 17 -0.159 0.492 -14.287 1.00 0.00 C ATOM 236 CZ PHE A 17 -0.619 0.447 -15.589 1.00 0.00 C ATOM 0 H PHE A 17 -4.310 4.052 -11.237 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.862 3.843 -14.112 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.103 3.505 -12.266 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.978 2.061 -11.798 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.342 2.402 -15.265 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.483 1.257 -12.321 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.126 1.100 -16.956 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.736 -0.045 -14.011 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.083 -0.125 -16.332 1.00 0.00 H new ATOM 246 N PHE A 18 -5.469 1.625 -12.272 1.00 0.00 N ATOM 247 CA PHE A 18 -6.426 0.534 -12.274 1.00 0.00 C ATOM 248 C PHE A 18 -7.862 1.057 -12.236 1.00 0.00 C ATOM 249 O PHE A 18 -8.810 0.308 -12.475 1.00 0.00 O ATOM 250 CB PHE A 18 -6.145 -0.365 -11.071 1.00 0.00 C ATOM 251 CG PHE A 18 -4.684 -0.663 -10.889 1.00 0.00 C ATOM 252 CD1 PHE A 18 -3.906 -1.024 -11.974 1.00 0.00 C ATOM 253 CD2 PHE A 18 -4.087 -0.575 -9.640 1.00 0.00 C ATOM 254 CE1 PHE A 18 -2.559 -1.296 -11.822 1.00 0.00 C ATOM 255 CE2 PHE A 18 -2.740 -0.844 -9.481 1.00 0.00 C ATOM 256 CZ PHE A 18 -1.975 -1.205 -10.574 1.00 0.00 C ATOM 0 H PHE A 18 -5.141 1.886 -11.342 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.317 -0.038 -13.195 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.527 0.114 -10.170 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.689 -1.302 -11.190 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.357 -1.094 -12.953 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.680 -0.293 -8.783 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.964 -1.579 -12.678 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.286 -0.772 -8.504 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.923 -1.415 -10.452 1.00 0.00 H new ATOM 266 N SER A 19 -8.013 2.345 -11.938 1.00 0.00 N ATOM 267 CA SER A 19 -9.326 2.970 -11.874 1.00 0.00 C ATOM 268 C SER A 19 -10.270 2.344 -12.887 1.00 0.00 C ATOM 269 O SER A 19 -10.018 2.366 -14.091 1.00 0.00 O ATOM 270 CB SER A 19 -9.217 4.474 -12.123 1.00 0.00 C ATOM 271 OG SER A 19 -9.451 4.785 -13.486 1.00 0.00 O ATOM 0 H SER A 19 -7.237 2.976 -11.737 1.00 0.00 H new ATOM 0 HA SER A 19 -9.729 2.807 -10.874 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.937 5.002 -11.498 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.226 4.823 -11.832 1.00 0.00 H new ATOM 0 HG SER A 19 -9.337 3.978 -14.030 1.00 0.00 H new ATOM 277 N GLN A 20 -11.354 1.786 -12.382 1.00 0.00 N ATOM 278 CA GLN A 20 -12.351 1.144 -13.230 1.00 0.00 C ATOM 279 C GLN A 20 -13.532 2.073 -13.477 1.00 0.00 C ATOM 280 O GLN A 20 -13.560 3.204 -12.991 1.00 0.00 O ATOM 281 CB GLN A 20 -12.838 -0.157 -12.591 1.00 0.00 C ATOM 282 CG GLN A 20 -11.819 -0.801 -11.666 1.00 0.00 C ATOM 283 CD GLN A 20 -11.487 -2.226 -12.064 1.00 0.00 C ATOM 284 OE1 GLN A 20 -12.373 -3.013 -12.397 1.00 0.00 O ATOM 285 NE2 GLN A 20 -10.204 -2.565 -12.030 1.00 0.00 N ATOM 0 H GLN A 20 -11.571 1.762 -11.386 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.882 0.916 -14.187 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -13.750 0.044 -12.029 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.098 -0.864 -13.379 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.906 -0.206 -11.667 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.204 -0.793 -10.646 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.503 -1.880 -11.748 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.919 -3.510 -12.286 1.00 0.00 H new ATOM 294 N PRO A 21 -14.526 1.602 -14.240 1.00 0.00 N ATOM 295 CA PRO A 21 -15.720 2.387 -14.557 1.00 0.00 C ATOM 296 C PRO A 21 -16.560 2.673 -13.320 1.00 0.00 C ATOM 297 O PRO A 21 -17.738 2.322 -13.259 1.00 0.00 O ATOM 298 CB PRO A 21 -16.497 1.501 -15.542 1.00 0.00 C ATOM 299 CG PRO A 21 -15.527 0.459 -15.990 1.00 0.00 C ATOM 300 CD PRO A 21 -14.567 0.270 -14.852 1.00 0.00 C ATOM 0 HA PRO A 21 -15.464 3.364 -14.967 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -17.365 1.049 -15.063 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -16.866 2.083 -16.387 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -16.039 -0.474 -16.228 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -15.004 0.775 -16.893 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -14.915 -0.488 -14.150 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.584 -0.046 -15.200 1.00 0.00 H new ATOM 308 N GLY A 22 -15.943 3.318 -12.337 1.00 0.00 N ATOM 309 CA GLY A 22 -16.647 3.649 -11.113 1.00 0.00 C ATOM 310 C GLY A 22 -15.978 3.092 -9.874 1.00 0.00 C ATOM 311 O GLY A 22 -16.651 2.770 -8.895 1.00 0.00 O ATOM 0 H GLY A 22 -14.968 3.617 -12.366 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.719 4.733 -11.024 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -17.666 3.266 -11.172 1.00 0.00 H new ATOM 315 N ALA A 23 -14.655 2.979 -9.905 1.00 0.00 N ATOM 316 CA ALA A 23 -13.925 2.456 -8.761 1.00 0.00 C ATOM 317 C ALA A 23 -12.456 2.802 -8.826 1.00 0.00 C ATOM 318 O ALA A 23 -11.671 2.189 -9.551 1.00 0.00 O ATOM 319 CB ALA A 23 -14.134 0.957 -8.643 1.00 0.00 C ATOM 0 H ALA A 23 -14.073 3.240 -10.701 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.322 2.932 -7.864 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.582 0.579 -7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -15.196 0.747 -8.514 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.775 0.467 -9.548 1.00 0.00 H new ATOM 325 N PRO A 24 -12.089 3.812 -8.043 1.00 0.00 N ATOM 326 CA PRO A 24 -10.725 4.317 -7.943 1.00 0.00 C ATOM 327 C PRO A 24 -9.832 3.395 -7.140 1.00 0.00 C ATOM 328 O PRO A 24 -9.753 3.484 -5.914 1.00 0.00 O ATOM 329 CB PRO A 24 -10.901 5.659 -7.222 1.00 0.00 C ATOM 330 CG PRO A 24 -12.370 5.910 -7.174 1.00 0.00 C ATOM 331 CD PRO A 24 -13.001 4.562 -7.180 1.00 0.00 C ATOM 0 HA PRO A 24 -10.244 4.401 -8.917 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.479 5.621 -6.218 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.386 6.458 -7.754 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.644 6.468 -6.279 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -12.696 6.500 -8.030 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -13.062 4.134 -6.179 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -14.015 4.586 -7.579 1.00 0.00 H new ATOM 339 N ILE A 25 -9.167 2.509 -7.852 1.00 0.00 N ATOM 340 CA ILE A 25 -8.272 1.550 -7.254 1.00 0.00 C ATOM 341 C ILE A 25 -7.309 2.194 -6.280 1.00 0.00 C ATOM 342 O ILE A 25 -7.369 3.402 -6.058 1.00 0.00 O ATOM 343 CB ILE A 25 -7.499 0.820 -8.333 1.00 0.00 C ATOM 344 CG1 ILE A 25 -8.484 0.139 -9.254 1.00 0.00 C ATOM 345 CG2 ILE A 25 -6.591 -0.195 -7.685 1.00 0.00 C ATOM 346 CD1 ILE A 25 -9.671 -0.367 -8.493 1.00 0.00 C ATOM 0 H ILE A 25 -9.235 2.436 -8.867 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.883 0.843 -6.692 1.00 0.00 H new ATOM 0 HB ILE A 25 -6.891 1.516 -8.911 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -8.812 0.839 -10.023 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.995 -0.690 -9.766 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.030 -0.726 -8.455 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.897 0.313 -7.015 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.189 -0.907 -7.116 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.364 -0.853 -9.180 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.342 -1.085 -7.742 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.172 0.468 -8.003 1.00 0.00 H new ATOM 358 N LEU A 26 -6.464 1.377 -5.641 1.00 0.00 N ATOM 359 CA LEU A 26 -5.550 1.899 -4.627 1.00 0.00 C ATOM 360 C LEU A 26 -4.368 1.020 -4.326 1.00 0.00 C ATOM 361 O LEU A 26 -4.034 0.075 -5.040 1.00 0.00 O ATOM 362 CB LEU A 26 -6.332 2.047 -3.349 1.00 0.00 C ATOM 363 CG LEU A 26 -7.784 2.297 -3.623 1.00 0.00 C ATOM 364 CD1 LEU A 26 -8.654 1.244 -2.976 1.00 0.00 C ATOM 365 CD2 LEU A 26 -8.192 3.698 -3.203 1.00 0.00 C ATOM 0 H LEU A 26 -6.396 0.373 -5.805 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.152 2.834 -5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.224 1.144 -2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.923 2.871 -2.764 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.935 2.225 -4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.701 1.454 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.391 0.262 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.498 1.256 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.251 3.848 -3.415 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.014 3.824 -2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.604 4.430 -3.757 1.00 0.00 H new ATOM 377 N GLN A 27 -3.766 1.375 -3.213 1.00 0.00 N ATOM 378 CA GLN A 27 -2.607 0.676 -2.679 1.00 0.00 C ATOM 379 C GLN A 27 -2.053 1.418 -1.466 1.00 0.00 C ATOM 380 O GLN A 27 -0.991 2.037 -1.527 1.00 0.00 O ATOM 381 CB GLN A 27 -1.538 0.520 -3.752 1.00 0.00 C ATOM 382 CG GLN A 27 -0.142 0.303 -3.192 1.00 0.00 C ATOM 383 CD GLN A 27 0.759 1.505 -3.390 1.00 0.00 C ATOM 384 OE1 GLN A 27 1.312 2.047 -2.432 1.00 0.00 O ATOM 385 NE2 GLN A 27 0.912 1.930 -4.639 1.00 0.00 N ATOM 0 H GLN A 27 -4.067 2.165 -2.643 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.916 -0.319 -2.360 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.798 -0.322 -4.393 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.534 1.410 -4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.212 0.078 -2.128 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.307 -0.566 -3.673 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.435 1.451 -5.403 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.507 2.735 -4.834 1.00 0.00 H new ATOM 394 N CYS A 28 -2.807 1.355 -0.374 1.00 0.00 N ATOM 395 CA CYS A 28 -2.448 2.019 0.875 1.00 0.00 C ATOM 396 C CYS A 28 -0.975 2.405 0.921 1.00 0.00 C ATOM 397 O CYS A 28 -0.099 1.541 0.950 1.00 0.00 O ATOM 398 CB CYS A 28 -2.771 1.129 2.074 1.00 0.00 C ATOM 399 SG CYS A 28 -3.501 2.032 3.478 1.00 0.00 S ATOM 0 H CYS A 28 -3.687 0.841 -0.329 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.041 2.932 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.460 0.346 1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.858 0.635 2.406 1.00 0.00 H new ATOM 404 N MET A 29 -0.705 3.706 0.944 1.00 0.00 N ATOM 405 CA MET A 29 0.670 4.189 1.004 1.00 0.00 C ATOM 406 C MET A 29 0.753 5.528 1.730 1.00 0.00 C ATOM 407 O MET A 29 0.109 6.501 1.339 1.00 0.00 O ATOM 408 CB MET A 29 1.255 4.315 -0.401 1.00 0.00 C ATOM 409 CG MET A 29 2.628 3.683 -0.547 1.00 0.00 C ATOM 410 SD MET A 29 3.761 4.187 0.761 1.00 0.00 S ATOM 411 CE MET A 29 5.339 3.954 -0.050 1.00 0.00 C ATOM 0 H MET A 29 -1.413 4.440 0.922 1.00 0.00 H new ATOM 0 HA MET A 29 1.255 3.461 1.566 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.573 3.850 -1.113 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.320 5.371 -0.665 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.528 2.598 -0.538 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.050 3.957 -1.514 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.143 4.225 0.634 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.447 2.909 -0.342 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.389 4.586 -0.937 1.00 0.00 H new ATOM 874 N CYS A 59 1.596 -1.280 9.751 1.00 0.00 N ATOM 875 CA CYS A 59 1.109 -1.441 8.385 1.00 0.00 C ATOM 876 C CYS A 59 -0.406 -1.304 8.323 1.00 0.00 C ATOM 877 O CYS A 59 -1.111 -1.624 9.280 1.00 0.00 O ATOM 878 CB CYS A 59 1.533 -2.796 7.815 1.00 0.00 C ATOM 879 SG CYS A 59 2.709 -3.714 8.859 1.00 0.00 S ATOM 0 HA CYS A 59 1.553 -0.649 7.781 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.644 -3.408 7.665 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.981 -2.640 6.834 1.00 0.00 H new ATOM 0 HG CYS A 59 2.832 -3.114 10.006 1.00 0.00 H new ATOM 884 N CYS A 60 -0.897 -0.824 7.186 1.00 0.00 N ATOM 885 CA CYS A 60 -2.327 -0.636 6.986 1.00 0.00 C ATOM 886 C CYS A 60 -2.866 -1.619 5.955 1.00 0.00 C ATOM 887 O CYS A 60 -3.095 -1.261 4.800 1.00 0.00 O ATOM 888 CB CYS A 60 -2.609 0.798 6.541 1.00 0.00 C ATOM 889 SG CYS A 60 -1.356 1.998 7.092 1.00 0.00 S ATOM 0 H CYS A 60 -0.322 -0.557 6.387 1.00 0.00 H new ATOM 0 HA CYS A 60 -2.833 -0.823 7.933 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -2.671 0.825 5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -3.583 1.102 6.924 1.00 0.00 H new ATOM 894 N VAL A 61 -3.069 -2.858 6.383 1.00 0.00 N ATOM 895 CA VAL A 61 -3.584 -3.893 5.500 1.00 0.00 C ATOM 896 C VAL A 61 -5.057 -3.658 5.189 1.00 0.00 C ATOM 897 O VAL A 61 -5.917 -4.424 5.621 1.00 0.00 O ATOM 898 CB VAL A 61 -3.418 -5.290 6.124 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.953 -5.699 6.137 1.00 0.00 C ATOM 900 CG2 VAL A 61 -3.999 -5.315 7.529 1.00 0.00 C ATOM 0 H VAL A 61 -2.885 -3.170 7.337 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.007 -3.845 4.576 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.965 -6.009 5.515 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.856 -6.689 6.582 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.572 -5.721 5.116 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.380 -4.980 6.723 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.874 -6.310 7.957 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.480 -4.585 8.150 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -5.060 -5.068 7.488 1.00 0.00 H new ATOM 910 N ALA A 62 -5.332 -2.593 4.433 1.00 0.00 N ATOM 911 CA ALA A 62 -6.698 -2.236 4.046 1.00 0.00 C ATOM 912 C ALA A 62 -7.743 -2.954 4.899 1.00 0.00 C ATOM 913 O ALA A 62 -7.929 -4.166 4.787 1.00 0.00 O ATOM 914 CB ALA A 62 -6.914 -2.540 2.573 1.00 0.00 C ATOM 0 H ALA A 62 -4.619 -1.958 4.074 1.00 0.00 H new ATOM 0 HA ALA A 62 -6.823 -1.167 4.218 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -7.932 -2.272 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.209 -1.963 1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -6.756 -3.604 2.394 1.00 0.00 H new ATOM 920 N LYS A 63 -8.440 -2.189 5.735 1.00 0.00 N ATOM 921 CA LYS A 63 -9.480 -2.736 6.588 1.00 0.00 C ATOM 922 C LYS A 63 -10.491 -3.468 5.732 1.00 0.00 C ATOM 923 O LYS A 63 -11.001 -4.526 6.100 1.00 0.00 O ATOM 924 CB LYS A 63 -10.167 -1.611 7.361 1.00 0.00 C ATOM 925 CG LYS A 63 -11.054 -2.104 8.487 1.00 0.00 C ATOM 926 CD LYS A 63 -12.133 -1.089 8.830 1.00 0.00 C ATOM 927 CE LYS A 63 -12.380 -1.023 10.327 1.00 0.00 C ATOM 928 NZ LYS A 63 -12.949 0.291 10.736 1.00 0.00 N ATOM 0 H LYS A 63 -8.299 -1.184 5.837 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.037 -3.430 7.302 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -9.407 -0.947 7.772 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -10.767 -1.019 6.669 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.518 -3.047 8.200 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.446 -2.303 9.370 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -11.838 -0.105 8.465 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.059 -1.354 8.319 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.063 -1.821 10.618 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.444 -1.195 10.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.104 0.297 11.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.286 1.051 10.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.855 0.444 10.249 1.00 0.00 H new ATOM 942 N SER A 64 -10.755 -2.888 4.572 1.00 0.00 N ATOM 943 CA SER A 64 -11.685 -3.462 3.620 1.00 0.00 C ATOM 944 C SER A 64 -11.184 -3.226 2.201 1.00 0.00 C ATOM 945 O SER A 64 -11.082 -2.086 1.752 1.00 0.00 O ATOM 946 CB SER A 64 -13.081 -2.864 3.803 1.00 0.00 C ATOM 947 OG SER A 64 -13.632 -3.233 5.055 1.00 0.00 O ATOM 0 H SER A 64 -10.332 -2.011 4.268 1.00 0.00 H new ATOM 0 HA SER A 64 -11.751 -4.536 3.797 1.00 0.00 H new ATOM 0 HB2 SER A 64 -13.027 -1.778 3.731 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.734 -3.204 3.000 1.00 0.00 H new ATOM 0 HG SER A 64 -14.524 -2.837 5.149 1.00 0.00 H new ATOM 953 N TYR A 65 -10.848 -4.307 1.512 1.00 0.00 N ATOM 954 CA TYR A 65 -10.327 -4.219 0.152 1.00 0.00 C ATOM 955 C TYR A 65 -11.369 -4.600 -0.880 1.00 0.00 C ATOM 956 O TYR A 65 -12.253 -5.412 -0.613 1.00 0.00 O ATOM 957 CB TYR A 65 -9.142 -5.169 -0.012 1.00 0.00 C ATOM 958 CG TYR A 65 -9.401 -6.543 0.564 1.00 0.00 C ATOM 959 CD1 TYR A 65 -10.188 -7.462 -0.120 1.00 0.00 C ATOM 960 CD2 TYR A 65 -8.868 -6.920 1.790 1.00 0.00 C ATOM 961 CE1 TYR A 65 -10.435 -8.718 0.401 1.00 0.00 C ATOM 962 CE2 TYR A 65 -9.112 -8.174 2.318 1.00 0.00 C ATOM 963 CZ TYR A 65 -9.895 -9.068 1.619 1.00 0.00 C ATOM 964 OH TYR A 65 -10.141 -10.316 2.141 1.00 0.00 O ATOM 0 H TYR A 65 -10.926 -5.258 1.872 1.00 0.00 H new ATOM 0 HA TYR A 65 -10.028 -3.183 -0.007 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -8.904 -5.264 -1.071 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -8.267 -4.737 0.474 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -10.614 -7.190 -1.075 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -8.253 -6.222 2.339 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -11.048 -9.421 -0.144 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.691 -8.452 3.273 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.687 -10.404 3.005 1.00 0.00 H new ATOM 974 N ASN A 66 -11.217 -4.066 -2.086 1.00 0.00 N ATOM 975 CA ASN A 66 -12.116 -4.429 -3.173 1.00 0.00 C ATOM 976 C ASN A 66 -11.270 -4.956 -4.305 1.00 0.00 C ATOM 977 O ASN A 66 -11.630 -4.906 -5.480 1.00 0.00 O ATOM 978 CB ASN A 66 -12.975 -3.251 -3.623 1.00 0.00 C ATOM 979 CG ASN A 66 -14.452 -3.479 -3.370 1.00 0.00 C ATOM 980 OD1 ASN A 66 -14.884 -3.605 -2.225 1.00 0.00 O ATOM 981 ND2 ASN A 66 -15.235 -3.538 -4.442 1.00 0.00 N ATOM 0 H ASN A 66 -10.493 -3.392 -2.333 1.00 0.00 H new ATOM 0 HA ASN A 66 -12.815 -5.193 -2.833 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -12.655 -2.351 -3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -12.815 -3.074 -4.687 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -16.237 -3.693 -4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -14.834 -3.428 -5.373 1.00 0.00 H new ATOM 988 N ARG A 67 -10.127 -5.453 -3.882 1.00 0.00 N ATOM 989 CA ARG A 67 -9.113 -6.022 -4.756 1.00 0.00 C ATOM 990 C ARG A 67 -9.583 -6.080 -6.197 1.00 0.00 C ATOM 991 O ARG A 67 -10.437 -6.887 -6.564 1.00 0.00 O ATOM 992 CB ARG A 67 -8.747 -7.411 -4.270 1.00 0.00 C ATOM 993 CG ARG A 67 -9.954 -8.171 -3.789 1.00 0.00 C ATOM 994 CD ARG A 67 -9.725 -9.674 -3.811 1.00 0.00 C ATOM 995 NE ARG A 67 -10.898 -10.402 -4.286 1.00 0.00 N ATOM 996 CZ ARG A 67 -11.064 -11.710 -4.124 1.00 0.00 C ATOM 997 NH1 ARG A 67 -10.138 -12.423 -3.498 1.00 0.00 N ATOM 998 NH2 ARG A 67 -12.156 -12.306 -4.585 1.00 0.00 N ATOM 0 H ARG A 67 -9.867 -5.475 -2.896 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.235 -5.377 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.267 -7.964 -5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -8.020 -7.333 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -10.200 -7.856 -2.775 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.811 -7.925 -4.416 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.874 -9.901 -4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.468 -10.016 -2.808 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.629 -9.878 -4.768 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.298 -11.967 -3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.265 -13.427 -3.374 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -12.871 -11.760 -5.065 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -12.281 -13.311 -4.459 1.00 0.00 H new ATOM 1012 N VAL A 68 -9.001 -5.215 -6.998 1.00 0.00 N ATOM 1013 CA VAL A 68 -9.318 -5.132 -8.413 1.00 0.00 C ATOM 1014 C VAL A 68 -8.163 -5.673 -9.238 1.00 0.00 C ATOM 1015 O VAL A 68 -7.701 -5.031 -10.181 1.00 0.00 O ATOM 1016 CB VAL A 68 -9.617 -3.679 -8.832 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -10.575 -3.029 -7.847 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -8.330 -2.871 -8.933 1.00 0.00 C ATOM 0 H VAL A 68 -8.294 -4.548 -6.690 1.00 0.00 H new ATOM 0 HA VAL A 68 -10.209 -5.733 -8.594 1.00 0.00 H new ATOM 0 HB VAL A 68 -10.088 -3.697 -9.815 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -10.776 -2.004 -8.157 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -11.509 -3.590 -7.823 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -10.128 -3.026 -6.853 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.565 -1.849 -9.230 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.829 -2.862 -7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.674 -3.323 -9.677 1.00 0.00 H new ATOM 1028 N THR A 69 -7.695 -6.857 -8.856 1.00 0.00 N ATOM 1029 CA THR A 69 -6.579 -7.502 -9.533 1.00 0.00 C ATOM 1030 C THR A 69 -6.443 -7.003 -10.960 1.00 0.00 C ATOM 1031 O THR A 69 -7.345 -7.161 -11.783 1.00 0.00 O ATOM 1032 CB THR A 69 -6.731 -9.018 -9.529 1.00 0.00 C ATOM 1033 OG1 THR A 69 -6.592 -9.536 -8.217 1.00 0.00 O ATOM 1034 CG2 THR A 69 -5.708 -9.703 -10.408 1.00 0.00 C ATOM 0 H THR A 69 -8.076 -7.391 -8.075 1.00 0.00 H new ATOM 0 HA THR A 69 -5.675 -7.242 -8.983 1.00 0.00 H new ATOM 0 HB THR A 69 -7.729 -9.220 -9.919 1.00 0.00 H new ATOM 0 HG1 THR A 69 -6.695 -10.510 -8.237 1.00 0.00 H new ATOM 0 HG21 THR A 69 -5.860 -10.782 -10.370 1.00 0.00 H new ATOM 0 HG22 THR A 69 -5.821 -9.357 -11.435 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.705 -9.465 -10.053 1.00 0.00 H new ATOM 1042 N VAL A 70 -5.306 -6.395 -11.233 1.00 0.00 N ATOM 1043 CA VAL A 70 -5.020 -5.848 -12.550 1.00 0.00 C ATOM 1044 C VAL A 70 -3.729 -6.398 -13.117 1.00 0.00 C ATOM 1045 O VAL A 70 -3.214 -7.423 -12.673 1.00 0.00 O ATOM 1046 CB VAL A 70 -4.902 -4.316 -12.520 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -5.839 -3.691 -13.542 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -5.178 -3.770 -11.123 1.00 0.00 C ATOM 0 H VAL A 70 -4.556 -6.265 -10.554 1.00 0.00 H new ATOM 0 HA VAL A 70 -5.859 -6.143 -13.180 1.00 0.00 H new ATOM 0 HB VAL A 70 -3.878 -4.049 -12.783 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -5.743 -2.606 -13.508 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -5.580 -4.047 -14.539 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -6.867 -3.972 -13.313 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -5.087 -2.684 -11.132 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -6.187 -4.047 -10.817 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -4.458 -4.188 -10.420 1.00 0.00 H new ATOM 1058 N MET A 71 -3.229 -5.687 -14.113 1.00 0.00 N ATOM 1059 CA MET A 71 -1.997 -6.045 -14.798 1.00 0.00 C ATOM 1060 C MET A 71 -1.193 -7.089 -14.027 1.00 0.00 C ATOM 1061 O MET A 71 -0.918 -6.925 -12.839 1.00 0.00 O ATOM 1062 CB MET A 71 -1.138 -4.799 -15.021 1.00 0.00 C ATOM 1063 CG MET A 71 -1.236 -3.785 -13.894 1.00 0.00 C ATOM 1064 SD MET A 71 0.110 -2.586 -13.920 1.00 0.00 S ATOM 1065 CE MET A 71 1.333 -3.430 -12.921 1.00 0.00 C ATOM 0 H MET A 71 -3.669 -4.840 -14.472 1.00 0.00 H new ATOM 0 HA MET A 71 -2.276 -6.481 -15.758 1.00 0.00 H new ATOM 0 HB2 MET A 71 -0.097 -5.101 -15.138 1.00 0.00 H new ATOM 0 HB3 MET A 71 -1.438 -4.323 -15.954 1.00 0.00 H new ATOM 0 HG2 MET A 71 -2.188 -3.259 -13.966 1.00 0.00 H new ATOM 0 HG3 MET A 71 -1.233 -4.309 -12.938 1.00 0.00 H new ATOM 0 HE1 MET A 71 1.744 -2.737 -12.186 1.00 0.00 H new ATOM 0 HE2 MET A 71 0.866 -4.270 -12.407 1.00 0.00 H new ATOM 0 HE3 MET A 71 2.135 -3.797 -13.561 1.00 0.00 H new ATOM 1075 N GLY A 72 -0.810 -8.158 -14.718 1.00 0.00 N ATOM 1076 CA GLY A 72 -0.031 -9.210 -14.093 1.00 0.00 C ATOM 1077 C GLY A 72 -0.676 -9.753 -12.834 1.00 0.00 C ATOM 1078 O GLY A 72 0.017 -10.150 -11.898 1.00 0.00 O ATOM 0 H GLY A 72 -1.026 -8.314 -15.702 1.00 0.00 H new ATOM 0 HA2 GLY A 72 0.107 -10.024 -14.804 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.960 -8.826 -13.851 1.00 0.00 H new ATOM 1082 N GLY A 73 -2.004 -9.773 -12.808 1.00 0.00 N ATOM 1083 CA GLY A 73 -2.708 -10.275 -11.646 1.00 0.00 C ATOM 1084 C GLY A 73 -2.462 -9.425 -10.417 1.00 0.00 C ATOM 1085 O GLY A 73 -2.532 -9.915 -9.290 1.00 0.00 O ATOM 0 H GLY A 73 -2.603 -9.451 -13.569 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.777 -10.306 -11.856 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.393 -11.299 -11.447 1.00 0.00 H new ATOM 1089 N PHE A 74 -2.169 -8.146 -10.637 1.00 0.00 N ATOM 1090 CA PHE A 74 -1.907 -7.220 -9.541 1.00 0.00 C ATOM 1091 C PHE A 74 -2.966 -7.358 -8.455 1.00 0.00 C ATOM 1092 O PHE A 74 -3.872 -8.185 -8.560 1.00 0.00 O ATOM 1093 CB PHE A 74 -1.869 -5.778 -10.056 1.00 0.00 C ATOM 1094 CG PHE A 74 -0.485 -5.193 -10.119 1.00 0.00 C ATOM 1095 CD1 PHE A 74 0.592 -5.966 -10.522 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -0.263 -3.867 -9.777 1.00 0.00 C ATOM 1097 CE1 PHE A 74 1.865 -5.429 -10.582 1.00 0.00 C ATOM 1098 CE2 PHE A 74 1.008 -3.325 -9.836 1.00 0.00 C ATOM 1099 CZ PHE A 74 2.073 -4.107 -10.239 1.00 0.00 C ATOM 0 H PHE A 74 -2.107 -7.728 -11.565 1.00 0.00 H new ATOM 0 HA PHE A 74 -0.935 -7.467 -9.113 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -2.313 -5.745 -11.051 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -2.488 -5.155 -9.410 1.00 0.00 H new ATOM 0 HD1 PHE A 74 0.436 -7.000 -10.792 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -1.092 -3.251 -9.461 1.00 0.00 H new ATOM 0 HE1 PHE A 74 2.696 -6.043 -10.897 1.00 0.00 H new ATOM 0 HE2 PHE A 74 1.168 -2.291 -9.567 1.00 0.00 H new ATOM 0 HZ PHE A 74 3.066 -3.686 -10.286 1.00 0.00 H new ATOM 1109 N LYS A 75 -2.850 -6.547 -7.409 1.00 0.00 N ATOM 1110 CA LYS A 75 -3.805 -6.594 -6.310 1.00 0.00 C ATOM 1111 C LYS A 75 -3.765 -5.318 -5.474 1.00 0.00 C ATOM 1112 O LYS A 75 -2.888 -5.140 -4.628 1.00 0.00 O ATOM 1113 CB LYS A 75 -3.531 -7.808 -5.424 1.00 0.00 C ATOM 1114 CG LYS A 75 -4.257 -9.064 -5.878 1.00 0.00 C ATOM 1115 CD LYS A 75 -5.115 -9.643 -4.766 1.00 0.00 C ATOM 1116 CE LYS A 75 -4.743 -11.087 -4.472 1.00 0.00 C ATOM 1117 NZ LYS A 75 -3.554 -11.186 -3.581 1.00 0.00 N ATOM 0 H LYS A 75 -2.109 -5.854 -7.300 1.00 0.00 H new ATOM 0 HA LYS A 75 -4.802 -6.679 -6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -2.459 -8.003 -5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -3.827 -7.576 -4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -4.883 -8.832 -6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -3.530 -9.808 -6.203 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -4.996 -9.044 -3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -6.166 -9.587 -5.049 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -5.589 -11.592 -4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -4.539 -11.607 -5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -3.334 -12.187 -3.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -2.739 -10.727 -4.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -3.757 -10.713 -2.677 1.00 0.00 H new ATOM 1131 N VAL A 76 -4.734 -4.442 -5.714 1.00 0.00 N ATOM 1132 CA VAL A 76 -4.844 -3.178 -4.986 1.00 0.00 C ATOM 1133 C VAL A 76 -5.843 -3.308 -3.884 1.00 0.00 C ATOM 1134 O VAL A 76 -6.333 -2.313 -3.349 1.00 0.00 O ATOM 1135 CB VAL A 76 -5.341 -2.053 -5.909 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -4.267 -1.677 -6.920 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -6.596 -2.556 -6.612 1.00 0.00 C ATOM 0 H VAL A 76 -5.463 -4.584 -6.414 1.00 0.00 H new ATOM 0 HA VAL A 76 -3.854 -2.941 -4.597 1.00 0.00 H new ATOM 0 HB VAL A 76 -5.567 -1.157 -5.331 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -4.637 -0.879 -7.564 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -3.376 -1.334 -6.394 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -4.018 -2.547 -7.527 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -6.976 -1.780 -7.277 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -6.355 -3.446 -7.193 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.355 -2.802 -5.870 1.00 0.00 H new ATOM 1147 N GLU A 77 -6.168 -4.540 -3.585 1.00 0.00 N ATOM 1148 CA GLU A 77 -7.171 -4.829 -2.572 1.00 0.00 C ATOM 1149 C GLU A 77 -8.137 -3.664 -2.548 1.00 0.00 C ATOM 1150 O GLU A 77 -8.596 -3.230 -1.495 1.00 0.00 O ATOM 1151 CB GLU A 77 -6.518 -5.024 -1.202 1.00 0.00 C ATOM 1152 CG GLU A 77 -6.783 -6.384 -0.586 1.00 0.00 C ATOM 1153 CD GLU A 77 -5.617 -7.337 -0.755 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -5.135 -7.487 -1.898 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -5.184 -7.931 0.254 1.00 0.00 O ATOM 0 H GLU A 77 -5.757 -5.364 -4.024 1.00 0.00 H new ATOM 0 HA GLU A 77 -7.697 -5.754 -2.808 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -5.442 -4.883 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -6.880 -4.251 -0.524 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -6.997 -6.262 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -7.672 -6.819 -1.043 1.00 0.00 H new ATOM 1162 N ASN A 78 -8.388 -3.148 -3.751 1.00 0.00 N ATOM 1163 CA ASN A 78 -9.234 -1.986 -3.962 1.00 0.00 C ATOM 1164 C ASN A 78 -9.593 -1.397 -2.615 1.00 0.00 C ATOM 1165 O ASN A 78 -10.760 -1.308 -2.239 1.00 0.00 O ATOM 1166 CB ASN A 78 -10.485 -2.367 -4.735 1.00 0.00 C ATOM 1167 CG ASN A 78 -11.164 -1.178 -5.370 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -11.551 -1.214 -6.536 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -11.325 -0.118 -4.601 1.00 0.00 N ATOM 0 H ASN A 78 -8.002 -3.534 -4.613 1.00 0.00 H new ATOM 0 HA ASN A 78 -8.697 -1.244 -4.553 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -10.223 -3.087 -5.510 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -11.185 -2.863 -4.063 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -11.786 0.714 -4.969 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -10.988 -0.131 -3.638 1.00 0.00 H new ATOM 1176 N HIS A 79 -8.553 -1.065 -1.876 1.00 0.00 N ATOM 1177 CA HIS A 79 -8.693 -0.555 -0.531 1.00 0.00 C ATOM 1178 C HIS A 79 -9.893 0.336 -0.343 1.00 0.00 C ATOM 1179 O HIS A 79 -9.953 1.470 -0.816 1.00 0.00 O ATOM 1180 CB HIS A 79 -7.424 0.151 -0.081 1.00 0.00 C ATOM 1181 CG HIS A 79 -6.278 -0.774 -0.117 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -5.015 -0.480 0.315 1.00 0.00 N ATOM 1183 CD2 HIS A 79 -6.251 -2.037 -0.565 1.00 0.00 C ATOM 1184 CE1 HIS A 79 -4.258 -1.565 0.113 1.00 0.00 C ATOM 1185 NE2 HIS A 79 -4.964 -2.546 -0.421 1.00 0.00 N ATOM 0 H HIS A 79 -7.587 -1.142 -2.194 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.860 -1.427 0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.228 1.007 -0.727 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -7.555 0.538 0.930 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -7.094 -2.574 -0.973 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -3.207 -1.630 0.355 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -4.636 -3.478 -0.674 1.00 0.00 H new ATOM 1193 N THR A 80 -10.827 -0.198 0.403 1.00 0.00 N ATOM 1194 CA THR A 80 -12.043 0.517 0.745 1.00 0.00 C ATOM 1195 C THR A 80 -11.880 1.128 2.128 1.00 0.00 C ATOM 1196 O THR A 80 -12.598 2.052 2.509 1.00 0.00 O ATOM 1197 CB THR A 80 -13.243 -0.424 0.705 1.00 0.00 C ATOM 1198 OG1 THR A 80 -13.534 -0.928 1.995 1.00 0.00 O ATOM 1199 CG2 THR A 80 -13.026 -1.600 -0.215 1.00 0.00 C ATOM 0 H THR A 80 -10.772 -1.139 0.793 1.00 0.00 H new ATOM 0 HA THR A 80 -12.220 1.310 0.019 1.00 0.00 H new ATOM 0 HB THR A 80 -14.075 0.171 0.329 1.00 0.00 H new ATOM 0 HG1 THR A 80 -14.395 -1.396 1.977 1.00 0.00 H new ATOM 0 HG21 THR A 80 -13.910 -2.237 -0.206 1.00 0.00 H new ATOM 0 HG22 THR A 80 -12.848 -1.241 -1.229 1.00 0.00 H new ATOM 0 HG23 THR A 80 -12.163 -2.173 0.124 1.00 0.00 H new ATOM 1207 N ALA A 81 -10.901 0.605 2.865 1.00 0.00 N ATOM 1208 CA ALA A 81 -10.589 1.084 4.204 1.00 0.00 C ATOM 1209 C ALA A 81 -9.215 0.580 4.622 1.00 0.00 C ATOM 1210 O ALA A 81 -8.822 -0.525 4.254 1.00 0.00 O ATOM 1211 CB ALA A 81 -11.651 0.637 5.199 1.00 0.00 C ATOM 0 H ALA A 81 -10.305 -0.160 2.549 1.00 0.00 H new ATOM 0 HA ALA A 81 -10.579 2.174 4.194 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -11.397 1.006 6.193 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -12.620 1.036 4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -11.697 -0.452 5.217 1.00 0.00 H new ATOM 1217 N CYS A 82 -8.480 1.388 5.377 1.00 0.00 N ATOM 1218 CA CYS A 82 -7.148 0.997 5.822 1.00 0.00 C ATOM 1219 C CYS A 82 -6.990 1.172 7.329 1.00 0.00 C ATOM 1220 O CYS A 82 -7.572 2.078 7.925 1.00 0.00 O ATOM 1221 CB CYS A 82 -6.075 1.790 5.079 1.00 0.00 C ATOM 1222 SG CYS A 82 -4.866 0.731 4.221 1.00 0.00 S ATOM 0 H CYS A 82 -8.781 2.311 5.692 1.00 0.00 H new ATOM 0 HA CYS A 82 -7.022 -0.061 5.592 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -6.555 2.445 4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -5.549 2.430 5.788 1.00 0.00 H new ATOM 1227 N HIS A 83 -6.203 0.288 7.936 1.00 0.00 N ATOM 1228 CA HIS A 83 -5.964 0.325 9.375 1.00 0.00 C ATOM 1229 C HIS A 83 -4.525 -0.068 9.695 1.00 0.00 C ATOM 1230 O HIS A 83 -4.120 -1.206 9.458 1.00 0.00 O ATOM 1231 CB HIS A 83 -6.921 -0.627 10.090 1.00 0.00 C ATOM 1232 CG HIS A 83 -6.920 -2.007 9.513 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -6.808 -3.146 10.281 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -7.021 -2.429 8.231 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -6.840 -4.208 9.496 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -6.969 -3.801 8.247 1.00 0.00 N ATOM 0 H HIS A 83 -5.718 -0.466 7.450 1.00 0.00 H new ATOM 0 HA HIS A 83 -6.136 1.344 9.722 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -6.649 -0.681 11.144 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -7.931 -0.221 10.041 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -7.124 -1.803 7.357 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -6.772 -5.236 9.821 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -7.021 -4.407 7.428 1.00 0.00 H new ATOM 1245 N CYS A 84 -3.757 0.872 10.233 1.00 0.00 N ATOM 1246 CA CYS A 84 -2.362 0.611 10.581 1.00 0.00 C ATOM 1247 C CYS A 84 -2.257 -0.443 11.684 1.00 0.00 C ATOM 1248 O CYS A 84 -3.239 -0.751 12.358 1.00 0.00 O ATOM 1249 CB CYS A 84 -1.673 1.904 11.029 1.00 0.00 C ATOM 1250 SG CYS A 84 -0.197 2.338 10.050 1.00 0.00 S ATOM 0 H CYS A 84 -4.074 1.820 10.438 1.00 0.00 H new ATOM 0 HA CYS A 84 -1.862 0.229 9.691 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -2.389 2.724 10.970 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -1.386 1.806 12.076 1.00 0.00 H new ATOM 0 HG CYS A 84 -0.488 2.295 8.784 1.00 0.00 H new