USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 297 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 13 GLN : amide:sc= -0.498 X(o=-0.5,f=-0.081) USER MOD Single : A 15 ASN : amide:sc= -11.7! C(o=-12!,f=-21!) USER MOD Single : A 19 SER OG : rot 45:sc= 0.246 USER MOD Single : A 20 GLN : amide:sc= -3.55! C(o=-3.6!,f=-3.2!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=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 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.614 K(o=-0.61,f=-4.2!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 163:sc= -10.7! (180deg=-13.7!) USER MOD Single : A 75 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.297) USER MOD Single : A 78 ASN : amide:sc= -12.7! C(o=-13!,f=-15!) USER MOD Single : A 79 HIS : no HE2:sc= -22.9! C(o=-23!,f=-26!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -1.57 USER MOD Single : A 83 HIS : no HE2:sc= -16.6! C(o=-17!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -8.247 2.648 4.470 1.00 0.00 N ATOM 148 CA LEU A 12 -8.996 2.304 3.271 1.00 0.00 C ATOM 149 C LEU A 12 -9.837 3.466 2.788 1.00 0.00 C ATOM 150 O LEU A 12 -10.307 4.281 3.582 1.00 0.00 O ATOM 151 CB LEU A 12 -9.918 1.123 3.540 1.00 0.00 C ATOM 152 CG LEU A 12 -9.236 -0.235 3.616 1.00 0.00 C ATOM 153 CD1 LEU A 12 -7.800 -0.094 4.086 1.00 0.00 C ATOM 154 CD2 LEU A 12 -10.018 -1.144 4.541 1.00 0.00 C ATOM 0 HA LEU A 12 -8.267 2.047 2.503 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.442 1.300 4.479 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.673 1.088 2.755 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.215 -0.676 2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.334 -1.078 4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.249 0.536 3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.784 0.362 5.076 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.529 -2.116 4.595 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.058 -0.702 5.537 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.031 -1.268 4.158 1.00 0.00 H new ATOM 166 N GLN A 13 -10.058 3.516 1.484 1.00 0.00 N ATOM 167 CA GLN A 13 -10.885 4.560 0.915 1.00 0.00 C ATOM 168 C GLN A 13 -12.176 3.988 0.396 1.00 0.00 C ATOM 169 O GLN A 13 -12.505 4.107 -0.783 1.00 0.00 O ATOM 170 CB GLN A 13 -10.191 5.311 -0.194 1.00 0.00 C ATOM 171 CG GLN A 13 -8.914 4.663 -0.694 1.00 0.00 C ATOM 172 CD GLN A 13 -8.006 5.651 -1.399 1.00 0.00 C ATOM 173 OE1 GLN A 13 -7.549 5.407 -2.516 1.00 0.00 O ATOM 174 NE2 GLN A 13 -7.742 6.779 -0.746 1.00 0.00 N ATOM 0 H GLN A 13 -9.679 2.852 0.808 1.00 0.00 H new ATOM 0 HA GLN A 13 -11.088 5.266 1.720 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.881 5.416 -1.031 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.959 6.317 0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.381 4.219 0.147 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -9.164 3.851 -1.377 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -8.143 6.939 0.178 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.139 7.484 -1.169 1.00 0.00 H new ATOM 183 N GLU A 14 -12.879 3.360 1.304 1.00 0.00 N ATOM 184 CA GLU A 14 -14.156 2.723 1.014 1.00 0.00 C ATOM 185 C GLU A 14 -14.603 3.009 -0.402 1.00 0.00 C ATOM 186 O GLU A 14 -14.725 4.159 -0.827 1.00 0.00 O ATOM 187 CB GLU A 14 -15.239 3.161 1.987 1.00 0.00 C ATOM 188 CG GLU A 14 -16.614 2.608 1.642 1.00 0.00 C ATOM 189 CD GLU A 14 -17.694 3.670 1.690 1.00 0.00 C ATOM 190 OE1 GLU A 14 -17.347 4.864 1.811 1.00 0.00 O ATOM 191 OE2 GLU A 14 -18.887 3.309 1.607 1.00 0.00 O ATOM 0 H GLU A 14 -12.586 3.271 2.277 1.00 0.00 H new ATOM 0 HA GLU A 14 -14.002 1.650 1.128 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -14.967 2.839 2.992 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -15.286 4.250 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -16.586 2.168 0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.865 1.807 2.337 1.00 0.00 H new ATOM 198 N ASN A 15 -14.834 1.939 -1.112 1.00 0.00 N ATOM 199 CA ASN A 15 -15.257 1.995 -2.493 1.00 0.00 C ATOM 200 C ASN A 15 -16.415 2.955 -2.703 1.00 0.00 C ATOM 201 O ASN A 15 -17.560 2.642 -2.378 1.00 0.00 O ATOM 202 CB ASN A 15 -15.658 0.608 -2.953 1.00 0.00 C ATOM 203 CG ASN A 15 -15.285 0.351 -4.390 1.00 0.00 C ATOM 204 OD1 ASN A 15 -16.120 0.421 -5.291 1.00 0.00 O ATOM 205 ND2 ASN A 15 -14.019 0.054 -4.603 1.00 0.00 N ATOM 0 H ASN A 15 -14.734 0.991 -0.748 1.00 0.00 H new ATOM 0 HA ASN A 15 -14.416 2.364 -3.081 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -15.178 -0.136 -2.317 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -16.734 0.485 -2.832 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -13.691 -0.131 -5.551 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.367 0.009 -3.820 1.00 0.00 H new ATOM 212 N PRO A 16 -16.140 4.127 -3.289 1.00 0.00 N ATOM 213 CA PRO A 16 -17.175 5.111 -3.583 1.00 0.00 C ATOM 214 C PRO A 16 -17.978 4.684 -4.803 1.00 0.00 C ATOM 215 O PRO A 16 -18.693 5.479 -5.414 1.00 0.00 O ATOM 216 CB PRO A 16 -16.379 6.381 -3.867 1.00 0.00 C ATOM 217 CG PRO A 16 -15.079 5.894 -4.410 1.00 0.00 C ATOM 218 CD PRO A 16 -14.809 4.567 -3.745 1.00 0.00 C ATOM 0 HA PRO A 16 -17.897 5.237 -2.776 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -16.894 7.020 -4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -16.235 6.970 -2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -15.128 5.783 -5.493 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -14.279 6.604 -4.198 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -14.368 3.853 -4.441 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.114 4.671 -2.911 1.00 0.00 H new ATOM 226 N PHE A 17 -17.838 3.406 -5.144 1.00 0.00 N ATOM 227 CA PHE A 17 -18.522 2.815 -6.280 1.00 0.00 C ATOM 228 C PHE A 17 -19.336 1.612 -5.832 1.00 0.00 C ATOM 229 O PHE A 17 -20.547 1.544 -6.043 1.00 0.00 O ATOM 230 CB PHE A 17 -17.507 2.367 -7.330 1.00 0.00 C ATOM 231 CG PHE A 17 -18.151 1.790 -8.554 1.00 0.00 C ATOM 232 CD1 PHE A 17 -18.890 2.595 -9.402 1.00 0.00 C ATOM 233 CD2 PHE A 17 -18.027 0.443 -8.850 1.00 0.00 C ATOM 234 CE1 PHE A 17 -19.496 2.069 -10.526 1.00 0.00 C ATOM 235 CE2 PHE A 17 -18.630 -0.090 -9.973 1.00 0.00 C ATOM 236 CZ PHE A 17 -19.365 0.724 -10.812 1.00 0.00 C ATOM 0 H PHE A 17 -17.243 2.752 -4.635 1.00 0.00 H new ATOM 0 HA PHE A 17 -19.186 3.564 -6.711 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -16.889 3.218 -7.617 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.841 1.624 -6.891 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -18.994 3.647 -9.183 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -17.453 -0.197 -8.196 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -20.071 2.708 -11.180 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.527 -1.142 -10.194 1.00 0.00 H new ATOM 0 HZ PHE A 17 -19.837 0.310 -11.691 1.00 0.00 H new ATOM 246 N PHE A 18 -18.648 0.666 -5.204 1.00 0.00 N ATOM 247 CA PHE A 18 -19.278 -0.547 -4.708 1.00 0.00 C ATOM 248 C PHE A 18 -20.187 -0.225 -3.533 1.00 0.00 C ATOM 249 O PHE A 18 -21.070 -1.006 -3.181 1.00 0.00 O ATOM 250 CB PHE A 18 -18.212 -1.552 -4.274 1.00 0.00 C ATOM 251 CG PHE A 18 -18.408 -2.927 -4.838 1.00 0.00 C ATOM 252 CD1 PHE A 18 -19.655 -3.523 -4.814 1.00 0.00 C ATOM 253 CD2 PHE A 18 -17.345 -3.621 -5.393 1.00 0.00 C ATOM 254 CE1 PHE A 18 -19.845 -4.789 -5.336 1.00 0.00 C ATOM 255 CE2 PHE A 18 -17.526 -4.888 -5.916 1.00 0.00 C ATOM 256 CZ PHE A 18 -18.779 -5.472 -5.888 1.00 0.00 C ATOM 0 H PHE A 18 -17.645 0.719 -5.026 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.875 -0.982 -5.510 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -17.233 -1.182 -4.577 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -18.206 -1.614 -3.186 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -20.491 -2.993 -4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.365 -3.168 -5.417 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.825 -5.243 -5.312 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -16.690 -5.420 -6.346 1.00 0.00 H new ATOM 0 HZ PHE A 18 -18.924 -6.461 -6.297 1.00 0.00 H new ATOM 266 N SER A 19 -19.957 0.934 -2.926 1.00 0.00 N ATOM 267 CA SER A 19 -20.746 1.365 -1.785 1.00 0.00 C ATOM 268 C SER A 19 -22.231 1.154 -2.041 1.00 0.00 C ATOM 269 O SER A 19 -22.861 1.894 -2.796 1.00 0.00 O ATOM 270 CB SER A 19 -20.470 2.833 -1.464 1.00 0.00 C ATOM 271 OG SER A 19 -20.573 3.640 -2.624 1.00 0.00 O ATOM 0 H SER A 19 -19.229 1.590 -3.208 1.00 0.00 H new ATOM 0 HA SER A 19 -20.455 0.759 -0.927 1.00 0.00 H new ATOM 0 HB2 SER A 19 -21.177 3.182 -0.711 1.00 0.00 H new ATOM 0 HB3 SER A 19 -19.473 2.933 -1.036 1.00 0.00 H new ATOM 0 HG SER A 19 -21.376 3.389 -3.127 1.00 0.00 H new ATOM 277 N GLN A 20 -22.778 0.134 -1.400 1.00 0.00 N ATOM 278 CA GLN A 20 -24.189 -0.201 -1.537 1.00 0.00 C ATOM 279 C GLN A 20 -24.868 -0.180 -0.176 1.00 0.00 C ATOM 280 O GLN A 20 -24.201 -0.264 0.855 1.00 0.00 O ATOM 281 CB GLN A 20 -24.341 -1.590 -2.163 1.00 0.00 C ATOM 282 CG GLN A 20 -24.720 -1.567 -3.633 1.00 0.00 C ATOM 283 CD GLN A 20 -26.156 -1.995 -3.870 1.00 0.00 C ATOM 284 OE1 GLN A 20 -26.879 -1.378 -4.652 1.00 0.00 O ATOM 285 NE2 GLN A 20 -26.577 -3.057 -3.191 1.00 0.00 N ATOM 0 H GLN A 20 -22.261 -0.483 -0.773 1.00 0.00 H new ATOM 0 HA GLN A 20 -24.661 0.539 -2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -23.403 -2.133 -2.049 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -25.100 -2.145 -1.611 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -24.575 -0.561 -4.027 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -24.052 -2.226 -4.187 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -25.943 -3.538 -2.553 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -27.534 -3.391 -3.308 1.00 0.00 H new ATOM 294 N PRO A 21 -26.206 -0.082 -0.149 1.00 0.00 N ATOM 295 CA PRO A 21 -26.965 -0.072 1.102 1.00 0.00 C ATOM 296 C PRO A 21 -26.723 -1.348 1.898 1.00 0.00 C ATOM 297 O PRO A 21 -27.633 -2.151 2.103 1.00 0.00 O ATOM 298 CB PRO A 21 -28.428 0.012 0.648 1.00 0.00 C ATOM 299 CG PRO A 21 -28.419 -0.401 -0.786 1.00 0.00 C ATOM 300 CD PRO A 21 -27.079 0.011 -1.327 1.00 0.00 C ATOM 0 HA PRO A 21 -26.677 0.751 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -29.063 -0.645 1.243 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -28.818 1.023 0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -28.565 -1.477 -0.883 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -29.227 0.081 -1.336 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -26.747 -0.649 -2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -27.101 1.022 -1.734 1.00 0.00 H new ATOM 308 N GLY A 22 -25.479 -1.530 2.328 1.00 0.00 N ATOM 309 CA GLY A 22 -25.115 -2.712 3.082 1.00 0.00 C ATOM 310 C GLY A 22 -23.765 -3.265 2.674 1.00 0.00 C ATOM 311 O GLY A 22 -23.312 -4.271 3.220 1.00 0.00 O ATOM 0 H GLY A 22 -24.714 -0.875 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -25.100 -2.471 4.145 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -25.877 -3.479 2.940 1.00 0.00 H new ATOM 315 N ALA A 23 -23.119 -2.616 1.708 1.00 0.00 N ATOM 316 CA ALA A 23 -21.817 -3.072 1.238 1.00 0.00 C ATOM 317 C ALA A 23 -20.975 -1.932 0.707 1.00 0.00 C ATOM 318 O ALA A 23 -21.156 -1.451 -0.411 1.00 0.00 O ATOM 319 CB ALA A 23 -21.993 -4.155 0.190 1.00 0.00 C ATOM 0 H ALA A 23 -23.473 -1.781 1.241 1.00 0.00 H new ATOM 0 HA ALA A 23 -21.280 -3.489 2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -21.015 -4.490 -0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -22.532 -4.997 0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -22.559 -3.757 -0.653 1.00 0.00 H new ATOM 325 N PRO A 24 -20.057 -1.476 1.554 1.00 0.00 N ATOM 326 CA PRO A 24 -19.159 -0.378 1.293 1.00 0.00 C ATOM 327 C PRO A 24 -17.723 -0.819 1.058 1.00 0.00 C ATOM 328 O PRO A 24 -16.872 -0.695 1.937 1.00 0.00 O ATOM 329 CB PRO A 24 -19.283 0.367 2.616 1.00 0.00 C ATOM 330 CG PRO A 24 -19.500 -0.710 3.650 1.00 0.00 C ATOM 331 CD PRO A 24 -19.839 -1.973 2.906 1.00 0.00 C ATOM 0 HA PRO A 24 -19.401 0.187 0.393 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.384 0.944 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.116 1.070 2.597 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.605 -0.848 4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -20.306 -0.435 4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.029 -2.701 2.948 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.727 -2.460 3.310 1.00 0.00 H new ATOM 339 N ILE A 25 -17.465 -1.331 -0.134 1.00 0.00 N ATOM 340 CA ILE A 25 -16.149 -1.790 -0.512 1.00 0.00 C ATOM 341 C ILE A 25 -15.065 -0.776 -0.175 1.00 0.00 C ATOM 342 O ILE A 25 -15.321 0.214 0.508 1.00 0.00 O ATOM 343 CB ILE A 25 -16.154 -2.130 -2.001 1.00 0.00 C ATOM 344 CG1 ILE A 25 -16.975 -3.385 -2.191 1.00 0.00 C ATOM 345 CG2 ILE A 25 -14.752 -2.361 -2.517 1.00 0.00 C ATOM 346 CD1 ILE A 25 -16.696 -4.383 -1.099 1.00 0.00 C ATOM 0 H ILE A 25 -18.168 -1.438 -0.865 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.911 -2.684 0.065 1.00 0.00 H new ATOM 0 HB ILE A 25 -16.579 -1.295 -2.558 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -18.035 -3.133 -2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -16.749 -3.829 -3.161 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -14.790 -2.601 -3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.157 -1.460 -2.370 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.296 -3.189 -1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -17.300 -5.276 -1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -15.640 -4.651 -1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -16.947 -3.945 -0.133 1.00 0.00 H new ATOM 358 N LEU A 26 -13.836 -1.067 -0.594 1.00 0.00 N ATOM 359 CA LEU A 26 -12.702 -0.223 -0.267 1.00 0.00 C ATOM 360 C LEU A 26 -11.638 -0.196 -1.322 1.00 0.00 C ATOM 361 O LEU A 26 -11.852 -0.533 -2.483 1.00 0.00 O ATOM 362 CB LEU A 26 -12.093 -0.778 0.988 1.00 0.00 C ATOM 363 CG LEU A 26 -12.991 -1.782 1.651 1.00 0.00 C ATOM 364 CD1 LEU A 26 -12.178 -2.866 2.328 1.00 0.00 C ATOM 365 CD2 LEU A 26 -13.924 -1.092 2.628 1.00 0.00 C ATOM 0 H LEU A 26 -13.605 -1.883 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 26 -13.068 0.799 -0.165 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.138 -1.246 0.751 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.885 0.037 1.682 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.603 -2.262 0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.849 -3.582 2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.566 -3.378 1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.533 -2.418 3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.569 -1.833 3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.338 -0.581 3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.537 -0.365 2.095 1.00 0.00 H new ATOM 377 N GLN A 27 -10.476 0.215 -0.864 1.00 0.00 N ATOM 378 CA GLN A 27 -9.305 0.306 -1.719 1.00 0.00 C ATOM 379 C GLN A 27 -8.204 1.150 -1.077 1.00 0.00 C ATOM 380 O GLN A 27 -7.868 2.227 -1.563 1.00 0.00 O ATOM 381 CB GLN A 27 -9.710 0.870 -3.077 1.00 0.00 C ATOM 382 CG GLN A 27 -8.563 1.482 -3.863 1.00 0.00 C ATOM 383 CD GLN A 27 -8.633 1.151 -5.341 1.00 0.00 C ATOM 384 OE1 GLN A 27 -9.451 1.706 -6.075 1.00 0.00 O ATOM 385 NE2 GLN A 27 -7.775 0.241 -5.784 1.00 0.00 N ATOM 0 H GLN A 27 -10.313 0.494 0.103 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.896 -0.695 -1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.158 0.073 -3.670 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.479 1.628 -2.929 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.575 2.564 -3.735 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.617 1.124 -3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.114 -0.193 -5.140 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.776 -0.024 -6.769 1.00 0.00 H new ATOM 394 N CYS A 28 -7.652 0.627 0.017 1.00 0.00 N ATOM 395 CA CYS A 28 -6.574 1.281 0.767 1.00 0.00 C ATOM 396 C CYS A 28 -6.474 2.775 0.468 1.00 0.00 C ATOM 397 O CYS A 28 -6.210 3.179 -0.663 1.00 0.00 O ATOM 398 CB CYS A 28 -5.233 0.610 0.459 1.00 0.00 C ATOM 399 SG CYS A 28 -4.245 0.207 1.935 1.00 0.00 S ATOM 0 H CYS A 28 -7.940 -0.268 0.413 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.815 1.171 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.418 -0.306 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.650 1.267 -0.187 1.00 0.00 H new ATOM 892 N VAL A 61 -0.743 -3.272 0.658 1.00 0.00 N ATOM 893 CA VAL A 61 -1.580 -4.045 -0.245 1.00 0.00 C ATOM 894 C VAL A 61 -2.610 -4.814 0.559 1.00 0.00 C ATOM 895 O VAL A 61 -2.630 -6.044 0.555 1.00 0.00 O ATOM 896 CB VAL A 61 -0.748 -5.029 -1.088 1.00 0.00 C ATOM 897 CG1 VAL A 61 0.163 -4.275 -2.042 1.00 0.00 C ATOM 898 CG2 VAL A 61 0.061 -5.953 -0.190 1.00 0.00 C ATOM 0 HA VAL A 61 -2.073 -3.352 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.432 -5.640 -1.678 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.743 -4.986 -2.630 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.439 -3.659 -2.710 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.839 -3.638 -1.472 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.642 -6.641 -0.805 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.735 -5.361 0.428 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -0.614 -6.521 0.450 1.00 0.00 H new ATOM 908 N ALA A 62 -3.451 -4.072 1.268 1.00 0.00 N ATOM 909 CA ALA A 62 -4.472 -4.669 2.107 1.00 0.00 C ATOM 910 C ALA A 62 -3.945 -5.926 2.779 1.00 0.00 C ATOM 911 O ALA A 62 -3.891 -6.999 2.179 1.00 0.00 O ATOM 912 CB ALA A 62 -5.715 -4.971 1.302 1.00 0.00 C ATOM 0 H ALA A 62 -3.443 -3.052 1.276 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.738 -3.953 2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -6.469 -5.418 1.950 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.106 -4.047 0.875 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.469 -5.666 0.499 1.00 0.00 H new ATOM 918 N LYS A 63 -3.578 -5.777 4.040 1.00 0.00 N ATOM 919 CA LYS A 63 -3.071 -6.877 4.836 1.00 0.00 C ATOM 920 C LYS A 63 -4.023 -8.051 4.741 1.00 0.00 C ATOM 921 O LYS A 63 -3.622 -9.214 4.792 1.00 0.00 O ATOM 922 CB LYS A 63 -2.938 -6.414 6.279 1.00 0.00 C ATOM 923 CG LYS A 63 -2.452 -7.483 7.234 1.00 0.00 C ATOM 924 CD LYS A 63 -1.289 -8.267 6.653 1.00 0.00 C ATOM 925 CE LYS A 63 -0.327 -8.717 7.740 1.00 0.00 C ATOM 926 NZ LYS A 63 0.884 -9.368 7.171 1.00 0.00 N ATOM 0 H LYS A 63 -3.624 -4.889 4.539 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.095 -7.193 4.467 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.249 -5.570 6.315 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.906 -6.050 6.622 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.147 -7.021 8.173 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.271 -8.164 7.465 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.667 -9.137 6.116 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.758 -7.650 5.928 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.029 -7.857 8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.834 -9.413 8.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.516 -9.661 7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.602 -10.203 6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.382 -8.696 6.553 1.00 0.00 H new ATOM 940 N SER A 64 -5.293 -7.719 4.582 1.00 0.00 N ATOM 941 CA SER A 64 -6.340 -8.714 4.452 1.00 0.00 C ATOM 942 C SER A 64 -7.436 -8.179 3.546 1.00 0.00 C ATOM 943 O SER A 64 -8.078 -7.183 3.864 1.00 0.00 O ATOM 944 CB SER A 64 -6.909 -9.082 5.824 1.00 0.00 C ATOM 945 OG SER A 64 -5.946 -9.763 6.609 1.00 0.00 O ATOM 0 H SER A 64 -5.625 -6.755 4.540 1.00 0.00 H new ATOM 0 HA SER A 64 -5.920 -9.617 4.010 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.232 -8.179 6.342 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.791 -9.710 5.699 1.00 0.00 H new ATOM 0 HG SER A 64 -6.333 -9.986 7.481 1.00 0.00 H new ATOM 951 N TYR A 65 -7.624 -8.820 2.400 1.00 0.00 N ATOM 952 CA TYR A 65 -8.622 -8.363 1.441 1.00 0.00 C ATOM 953 C TYR A 65 -9.884 -9.199 1.456 1.00 0.00 C ATOM 954 O TYR A 65 -9.860 -10.397 1.736 1.00 0.00 O ATOM 955 CB TYR A 65 -8.059 -8.397 0.018 1.00 0.00 C ATOM 956 CG TYR A 65 -7.285 -9.654 -0.303 1.00 0.00 C ATOM 957 CD1 TYR A 65 -7.910 -10.894 -0.305 1.00 0.00 C ATOM 958 CD2 TYR A 65 -5.932 -9.599 -0.609 1.00 0.00 C ATOM 959 CE1 TYR A 65 -7.207 -12.047 -0.601 1.00 0.00 C ATOM 960 CE2 TYR A 65 -5.221 -10.746 -0.907 1.00 0.00 C ATOM 961 CZ TYR A 65 -5.863 -11.968 -0.902 1.00 0.00 C ATOM 962 OH TYR A 65 -5.159 -13.114 -1.197 1.00 0.00 O ATOM 0 H TYR A 65 -7.105 -9.650 2.113 1.00 0.00 H new ATOM 0 HA TYR A 65 -8.873 -7.346 1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -8.881 -8.297 -0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -7.408 -7.534 -0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -8.962 -10.959 -0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.427 -8.644 -0.614 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -7.707 -13.004 -0.597 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.169 -10.687 -1.143 1.00 0.00 H new ATOM 0 HH TYR A 65 -4.225 -12.885 -1.387 1.00 0.00 H new ATOM 972 N ASN A 66 -10.976 -8.557 1.070 1.00 0.00 N ATOM 973 CA ASN A 66 -12.259 -9.245 0.949 1.00 0.00 C ATOM 974 C ASN A 66 -12.759 -9.021 -0.465 1.00 0.00 C ATOM 975 O ASN A 66 -13.953 -9.025 -0.759 1.00 0.00 O ATOM 976 CB ASN A 66 -13.269 -8.750 1.982 1.00 0.00 C ATOM 977 CG ASN A 66 -13.771 -9.862 2.882 1.00 0.00 C ATOM 978 OD1 ASN A 66 -13.108 -10.248 3.844 1.00 0.00 O ATOM 979 ND2 ASN A 66 -14.952 -10.384 2.571 1.00 0.00 N ATOM 0 H ASN A 66 -11.003 -7.565 0.835 1.00 0.00 H new ATOM 0 HA ASN A 66 -12.132 -10.310 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -12.809 -7.973 2.592 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -14.115 -8.293 1.468 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -15.343 -11.136 3.139 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -15.468 -10.033 1.764 1.00 0.00 H new ATOM 986 N ARG A 67 -11.768 -8.817 -1.304 1.00 0.00 N ATOM 987 CA ARG A 67 -11.909 -8.558 -2.732 1.00 0.00 C ATOM 988 C ARG A 67 -13.350 -8.432 -3.210 1.00 0.00 C ATOM 989 O ARG A 67 -14.215 -9.257 -2.915 1.00 0.00 O ATOM 990 CB ARG A 67 -11.159 -9.630 -3.514 1.00 0.00 C ATOM 991 CG ARG A 67 -10.333 -9.077 -4.663 1.00 0.00 C ATOM 992 CD ARG A 67 -10.118 -10.120 -5.748 1.00 0.00 C ATOM 993 NE ARG A 67 -11.355 -10.437 -6.457 1.00 0.00 N ATOM 994 CZ ARG A 67 -11.558 -11.577 -7.110 1.00 0.00 C ATOM 995 NH1 ARG A 67 -10.609 -12.503 -7.141 1.00 0.00 N ATOM 996 NH2 ARG A 67 -12.711 -11.792 -7.730 1.00 0.00 N ATOM 0 H ARG A 67 -10.794 -8.826 -1.002 1.00 0.00 H new ATOM 0 HA ARG A 67 -11.470 -7.578 -2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -10.503 -10.172 -2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -11.876 -10.351 -3.907 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -10.835 -8.207 -5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -9.368 -8.737 -4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.376 -9.756 -6.459 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.713 -11.028 -5.302 1.00 0.00 H new ATOM 0 HE ARG A 67 -12.105 -9.745 -6.451 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.722 -12.341 -6.663 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.766 -13.377 -7.642 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -13.443 -11.082 -7.706 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -12.865 -12.667 -8.231 1.00 0.00 H new ATOM 1010 N VAL A 68 -13.566 -7.363 -3.971 1.00 0.00 N ATOM 1011 CA VAL A 68 -14.861 -7.030 -4.549 1.00 0.00 C ATOM 1012 C VAL A 68 -14.665 -6.499 -5.958 1.00 0.00 C ATOM 1013 O VAL A 68 -14.630 -5.286 -6.163 1.00 0.00 O ATOM 1014 CB VAL A 68 -15.565 -5.931 -3.735 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -17.044 -6.232 -3.562 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -14.878 -5.738 -2.395 1.00 0.00 C ATOM 0 H VAL A 68 -12.833 -6.694 -4.206 1.00 0.00 H new ATOM 0 HA VAL A 68 -15.468 -7.935 -4.547 1.00 0.00 H new ATOM 0 HB VAL A 68 -15.490 -4.996 -4.291 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -17.512 -5.436 -2.982 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -17.519 -6.296 -4.541 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -17.163 -7.180 -3.038 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -15.390 -4.957 -1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -14.910 -6.671 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -13.840 -5.448 -2.557 1.00 0.00 H new ATOM 1026 N THR A 69 -14.509 -7.386 -6.927 1.00 0.00 N ATOM 1027 CA THR A 69 -14.290 -6.943 -8.288 1.00 0.00 C ATOM 1028 C THR A 69 -15.448 -6.113 -8.804 1.00 0.00 C ATOM 1029 O THR A 69 -16.550 -6.615 -9.026 1.00 0.00 O ATOM 1030 CB THR A 69 -14.054 -8.098 -9.242 1.00 0.00 C ATOM 1031 OG1 THR A 69 -12.889 -8.824 -8.888 1.00 0.00 O ATOM 1032 CG2 THR A 69 -13.893 -7.605 -10.659 1.00 0.00 C ATOM 0 H THR A 69 -14.530 -8.398 -6.798 1.00 0.00 H new ATOM 0 HA THR A 69 -13.391 -6.328 -8.253 1.00 0.00 H new ATOM 0 HB THR A 69 -14.926 -8.748 -9.174 1.00 0.00 H new ATOM 0 HG1 THR A 69 -12.761 -9.564 -9.518 1.00 0.00 H new ATOM 0 HG21 THR A 69 -13.725 -8.453 -11.322 1.00 0.00 H new ATOM 0 HG22 THR A 69 -14.796 -7.078 -10.966 1.00 0.00 H new ATOM 0 HG23 THR A 69 -13.041 -6.927 -10.714 1.00 0.00 H new ATOM 1040 N VAL A 70 -15.173 -4.842 -9.006 1.00 0.00 N ATOM 1041 CA VAL A 70 -16.166 -3.913 -9.516 1.00 0.00 C ATOM 1042 C VAL A 70 -15.805 -3.424 -10.912 1.00 0.00 C ATOM 1043 O VAL A 70 -14.861 -3.908 -11.537 1.00 0.00 O ATOM 1044 CB VAL A 70 -16.334 -2.687 -8.598 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -17.730 -2.651 -7.998 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -15.273 -2.681 -7.508 1.00 0.00 C ATOM 0 H VAL A 70 -14.261 -4.423 -8.823 1.00 0.00 H new ATOM 0 HA VAL A 70 -17.105 -4.465 -9.551 1.00 0.00 H new ATOM 0 HB VAL A 70 -16.203 -1.789 -9.201 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -17.827 -1.777 -7.353 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -18.468 -2.595 -8.798 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -17.898 -3.555 -7.412 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -15.410 -1.807 -6.871 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -15.364 -3.586 -6.907 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -14.283 -2.646 -7.964 1.00 0.00 H new ATOM 1056 N MET A 71 -16.575 -2.456 -11.385 1.00 0.00 N ATOM 1057 CA MET A 71 -16.373 -1.869 -12.705 1.00 0.00 C ATOM 1058 C MET A 71 -15.880 -2.912 -13.698 1.00 0.00 C ATOM 1059 O MET A 71 -16.333 -4.057 -13.690 1.00 0.00 O ATOM 1060 CB MET A 71 -15.374 -0.711 -12.639 1.00 0.00 C ATOM 1061 CG MET A 71 -15.292 -0.048 -11.280 1.00 0.00 C ATOM 1062 SD MET A 71 -16.007 1.609 -11.271 1.00 0.00 S ATOM 1063 CE MET A 71 -17.283 1.435 -12.516 1.00 0.00 C ATOM 0 H MET A 71 -17.357 -2.054 -10.867 1.00 0.00 H new ATOM 0 HA MET A 71 -17.336 -1.488 -13.045 1.00 0.00 H new ATOM 0 HB2 MET A 71 -14.386 -1.081 -12.912 1.00 0.00 H new ATOM 0 HB3 MET A 71 -15.651 0.038 -13.381 1.00 0.00 H new ATOM 0 HG2 MET A 71 -15.809 -0.667 -10.546 1.00 0.00 H new ATOM 0 HG3 MET A 71 -14.249 0.009 -10.970 1.00 0.00 H new ATOM 0 HE1 MET A 71 -17.999 2.252 -12.420 1.00 0.00 H new ATOM 0 HE2 MET A 71 -16.830 1.464 -13.507 1.00 0.00 H new ATOM 0 HE3 MET A 71 -17.797 0.484 -12.379 1.00 0.00 H new ATOM 1073 N GLY A 72 -14.948 -2.507 -14.555 1.00 0.00 N ATOM 1074 CA GLY A 72 -14.406 -3.410 -15.544 1.00 0.00 C ATOM 1075 C GLY A 72 -13.581 -4.526 -14.932 1.00 0.00 C ATOM 1076 O GLY A 72 -12.965 -5.316 -15.647 1.00 0.00 O ATOM 0 H GLY A 72 -14.559 -1.564 -14.579 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -15.223 -3.843 -16.121 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -13.786 -2.847 -16.242 1.00 0.00 H new ATOM 1080 N GLY A 73 -13.567 -4.591 -13.605 1.00 0.00 N ATOM 1081 CA GLY A 73 -12.810 -5.618 -12.919 1.00 0.00 C ATOM 1082 C GLY A 73 -11.961 -5.052 -11.799 1.00 0.00 C ATOM 1083 O GLY A 73 -10.890 -5.579 -11.496 1.00 0.00 O ATOM 0 H GLY A 73 -14.068 -3.948 -12.992 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -13.495 -6.362 -12.513 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -12.168 -6.133 -13.634 1.00 0.00 H new ATOM 1087 N PHE A 74 -12.437 -3.973 -11.185 1.00 0.00 N ATOM 1088 CA PHE A 74 -11.709 -3.333 -10.096 1.00 0.00 C ATOM 1089 C PHE A 74 -11.725 -4.200 -8.847 1.00 0.00 C ATOM 1090 O PHE A 74 -12.779 -4.453 -8.266 1.00 0.00 O ATOM 1091 CB PHE A 74 -12.305 -1.962 -9.782 1.00 0.00 C ATOM 1092 CG PHE A 74 -11.819 -0.873 -10.698 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -11.266 -1.183 -11.930 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -11.914 0.459 -10.326 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -10.816 -0.186 -12.774 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -11.465 1.461 -11.166 1.00 0.00 C ATOM 1097 CZ PHE A 74 -10.916 1.138 -12.392 1.00 0.00 C ATOM 0 H PHE A 74 -13.322 -3.525 -11.423 1.00 0.00 H new ATOM 0 HA PHE A 74 -10.675 -3.205 -10.418 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -13.391 -2.023 -9.848 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -12.062 -1.696 -8.753 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -11.186 -2.216 -12.234 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -12.344 0.717 -9.369 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -10.386 -0.441 -13.731 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -11.543 2.495 -10.864 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.566 1.919 -13.051 1.00 0.00 H new ATOM 1107 N LYS A 75 -10.547 -4.651 -8.442 1.00 0.00 N ATOM 1108 CA LYS A 75 -10.417 -5.494 -7.262 1.00 0.00 C ATOM 1109 C LYS A 75 -9.981 -4.678 -6.048 1.00 0.00 C ATOM 1110 O LYS A 75 -8.811 -4.323 -5.907 1.00 0.00 O ATOM 1111 CB LYS A 75 -9.420 -6.623 -7.530 1.00 0.00 C ATOM 1112 CG LYS A 75 -9.480 -7.156 -8.953 1.00 0.00 C ATOM 1113 CD LYS A 75 -8.989 -8.592 -9.033 1.00 0.00 C ATOM 1114 CE LYS A 75 -7.476 -8.655 -9.160 1.00 0.00 C ATOM 1115 NZ LYS A 75 -6.805 -8.608 -7.832 1.00 0.00 N ATOM 0 H LYS A 75 -9.666 -4.447 -8.914 1.00 0.00 H new ATOM 0 HA LYS A 75 -11.393 -5.926 -7.043 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -8.411 -6.263 -7.327 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -9.613 -7.440 -6.835 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -10.505 -7.100 -9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -8.873 -6.526 -9.604 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -9.304 -9.136 -8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -9.448 -9.088 -9.888 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -7.193 -9.572 -9.677 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -7.128 -7.823 -9.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -5.851 -9.016 -7.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -6.734 -7.620 -7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -7.360 -9.155 -7.143 1.00 0.00 H new ATOM 1129 N VAL A 76 -10.940 -4.395 -5.175 1.00 0.00 N ATOM 1130 CA VAL A 76 -10.691 -3.629 -3.954 1.00 0.00 C ATOM 1131 C VAL A 76 -10.191 -4.524 -2.872 1.00 0.00 C ATOM 1132 O VAL A 76 -10.141 -4.139 -1.704 1.00 0.00 O ATOM 1133 CB VAL A 76 -11.996 -2.991 -3.452 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -12.521 -2.009 -4.485 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -12.973 -4.123 -3.235 1.00 0.00 C ATOM 0 H VAL A 76 -11.910 -4.688 -5.290 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.952 -2.863 -4.189 1.00 0.00 H new ATOM 0 HB VAL A 76 -11.843 -2.436 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -13.446 -1.560 -4.123 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -11.780 -1.227 -4.653 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -12.714 -2.534 -5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -13.921 -3.722 -2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -13.134 -4.650 -4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -12.569 -4.815 -2.496 1.00 0.00 H new ATOM 1145 N GLU A 77 -9.852 -5.726 -3.266 1.00 0.00 N ATOM 1146 CA GLU A 77 -9.392 -6.715 -2.308 1.00 0.00 C ATOM 1147 C GLU A 77 -10.018 -6.338 -0.984 1.00 0.00 C ATOM 1148 O GLU A 77 -9.349 -6.280 0.044 1.00 0.00 O ATOM 1149 CB GLU A 77 -7.864 -6.698 -2.212 1.00 0.00 C ATOM 1150 CG GLU A 77 -7.202 -5.747 -3.195 1.00 0.00 C ATOM 1151 CD GLU A 77 -6.911 -6.395 -4.534 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -7.860 -6.574 -5.326 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -5.733 -6.721 -4.793 1.00 0.00 O ATOM 0 H GLU A 77 -9.883 -6.047 -4.234 1.00 0.00 H new ATOM 0 HA GLU A 77 -9.678 -7.724 -2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -7.575 -6.418 -1.199 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -7.486 -7.706 -2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -7.848 -4.882 -3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -6.271 -5.378 -2.765 1.00 0.00 H new ATOM 1160 N ASN A 78 -11.312 -5.982 -1.062 1.00 0.00 N ATOM 1161 CA ASN A 78 -12.040 -5.481 0.094 1.00 0.00 C ATOM 1162 C ASN A 78 -11.074 -5.379 1.229 1.00 0.00 C ATOM 1163 O ASN A 78 -11.045 -6.231 2.115 1.00 0.00 O ATOM 1164 CB ASN A 78 -13.191 -6.354 0.538 1.00 0.00 C ATOM 1165 CG ASN A 78 -13.719 -5.855 1.870 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -12.988 -5.780 2.855 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -14.982 -5.509 1.897 1.00 0.00 N ATOM 0 H ASN A 78 -11.866 -6.036 -1.917 1.00 0.00 H new ATOM 0 HA ASN A 78 -12.472 -4.523 -0.197 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -13.984 -6.337 -0.209 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -12.862 -7.389 0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -15.397 -5.160 2.761 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -15.551 -5.588 1.054 1.00 0.00 H new ATOM 1172 N HIS A 79 -10.231 -4.389 1.169 1.00 0.00 N ATOM 1173 CA HIS A 79 -9.227 -4.268 2.176 1.00 0.00 C ATOM 1174 C HIS A 79 -9.823 -4.333 3.552 1.00 0.00 C ATOM 1175 O HIS A 79 -10.427 -3.393 4.049 1.00 0.00 O ATOM 1176 CB HIS A 79 -8.397 -3.014 1.985 1.00 0.00 C ATOM 1177 CG HIS A 79 -7.733 -3.025 0.666 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -6.908 -2.040 0.192 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -7.813 -3.957 -0.300 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -6.520 -2.396 -1.038 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -7.042 -3.558 -1.386 1.00 0.00 N ATOM 0 H HIS A 79 -10.220 -3.669 0.447 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.554 -5.119 2.072 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.034 -2.134 2.070 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -7.649 -2.943 2.774 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -6.638 -1.190 0.687 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -8.386 -4.871 -0.242 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -5.865 -1.809 -1.665 1.00 0.00 H new ATOM 1189 N THR A 80 -9.631 -5.470 4.153 1.00 0.00 N ATOM 1190 CA THR A 80 -10.116 -5.717 5.491 1.00 0.00 C ATOM 1191 C THR A 80 -9.004 -5.400 6.475 1.00 0.00 C ATOM 1192 O THR A 80 -9.231 -5.216 7.671 1.00 0.00 O ATOM 1193 CB THR A 80 -10.586 -7.158 5.595 1.00 0.00 C ATOM 1194 OG1 THR A 80 -9.512 -8.021 5.914 1.00 0.00 O ATOM 1195 CG2 THR A 80 -11.199 -7.629 4.298 1.00 0.00 C ATOM 0 H THR A 80 -9.134 -6.257 3.735 1.00 0.00 H new ATOM 0 HA THR A 80 -10.968 -5.079 5.726 1.00 0.00 H new ATOM 0 HB THR A 80 -11.334 -7.188 6.387 1.00 0.00 H new ATOM 0 HG1 THR A 80 -9.840 -8.942 5.977 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.525 -8.664 4.404 1.00 0.00 H new ATOM 0 HG22 THR A 80 -12.056 -7.002 4.051 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.459 -7.562 3.500 1.00 0.00 H new ATOM 1203 N ALA A 81 -7.797 -5.306 5.927 1.00 0.00 N ATOM 1204 CA ALA A 81 -6.610 -4.974 6.693 1.00 0.00 C ATOM 1205 C ALA A 81 -5.567 -4.359 5.766 1.00 0.00 C ATOM 1206 O ALA A 81 -5.114 -5.011 4.837 1.00 0.00 O ATOM 1207 CB ALA A 81 -6.055 -6.214 7.379 1.00 0.00 C ATOM 0 H ALA A 81 -7.618 -5.459 4.935 1.00 0.00 H new ATOM 0 HA ALA A 81 -6.870 -4.251 7.466 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -5.165 -5.947 7.949 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -6.807 -6.625 8.052 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -5.794 -6.960 6.628 1.00 0.00 H new ATOM 1213 N CYS A 82 -5.199 -3.103 6.008 1.00 0.00 N ATOM 1214 CA CYS A 82 -4.208 -2.425 5.170 1.00 0.00 C ATOM 1215 C CYS A 82 -2.951 -2.119 5.979 1.00 0.00 C ATOM 1216 O CYS A 82 -2.990 -1.341 6.932 1.00 0.00 O ATOM 1217 CB CYS A 82 -4.768 -1.125 4.605 1.00 0.00 C ATOM 1218 SG CYS A 82 -5.326 -1.234 2.874 1.00 0.00 S ATOM 0 H CYS A 82 -5.568 -2.536 6.771 1.00 0.00 H new ATOM 0 HA CYS A 82 -3.959 -3.091 4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -5.606 -0.805 5.224 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -4.003 -0.352 4.679 1.00 0.00 H new ATOM 1223 N HIS A 83 -1.845 -2.744 5.604 1.00 0.00 N ATOM 1224 CA HIS A 83 -0.579 -2.548 6.309 1.00 0.00 C ATOM 1225 C HIS A 83 0.600 -2.511 5.344 1.00 0.00 C ATOM 1226 O HIS A 83 0.770 -3.411 4.522 1.00 0.00 O ATOM 1227 CB HIS A 83 -0.370 -3.651 7.346 1.00 0.00 C ATOM 1228 CG HIS A 83 -1.595 -3.925 8.153 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -1.595 -4.033 9.528 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -2.872 -4.097 7.761 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -2.827 -4.263 9.946 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -3.622 -4.305 8.892 1.00 0.00 N ATOM 0 H HIS A 83 -1.794 -3.391 4.817 1.00 0.00 H new ATOM 0 HA HIS A 83 -0.631 -1.584 6.815 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -0.062 -4.566 6.840 1.00 0.00 H new ATOM 0 HB3 HIS A 83 0.443 -3.367 8.014 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -0.774 -3.949 10.127 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.238 -4.075 6.745 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.132 -4.394 10.974 1.00 0.00 H new