USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 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 180:sc= 0.16! USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 15 ASN : amide:sc= -10.9! C(o=-11!,f=-14!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.982 K(o=-0.98,f=-2.9!) USER MOD Single : A 27 GLN : amide:sc= -0.0257 X(o=-0.026,f=-0.18) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot -17:sc= 0.00886 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -1.15 K(o=-1.2,f=-7.1!) USER MOD Single : A 69 THR OG1 : rot -61:sc= 0.00461 USER MOD Single : A 71 MET CE :methyl 172:sc= 0 (180deg=-0.0235) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.62! C(o=-7.6!,f=-13!) USER MOD Single : A 79 HIS : no HD1:sc= -19.8! C(o=-20!,f=-19!) USER MOD Single : A 80 THR OG1 : rot 172:sc= -3.23! USER MOD Single : A 83 HIS : no HE2:sc= -3.96 K(o=-4,f=-3.1!) USER MOD Single : A 84 CYS SG : rot 16:sc= 0.804 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -0.976 6.604 1.948 1.00 0.00 N ATOM 124 CA CYS A 10 -0.174 5.408 1.728 1.00 0.00 C ATOM 125 C CYS A 10 0.319 5.361 0.287 1.00 0.00 C ATOM 126 O CYS A 10 -0.478 5.394 -0.650 1.00 0.00 O ATOM 127 CB CYS A 10 -0.994 4.155 2.060 1.00 0.00 C ATOM 128 SG CYS A 10 -0.887 2.823 0.819 1.00 0.00 S ATOM 0 HA CYS A 10 0.694 5.438 2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.662 3.764 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.039 4.442 2.176 1.00 0.00 H new ATOM 133 N THR A 11 1.635 5.287 0.113 1.00 0.00 N ATOM 134 CA THR A 11 2.218 5.240 -1.220 1.00 0.00 C ATOM 135 C THR A 11 3.703 4.938 -1.151 1.00 0.00 C ATOM 136 O THR A 11 4.213 4.501 -0.121 1.00 0.00 O ATOM 137 CB THR A 11 1.996 6.563 -1.953 1.00 0.00 C ATOM 138 OG1 THR A 11 2.679 6.567 -3.194 1.00 0.00 O ATOM 139 CG2 THR A 11 2.468 7.767 -1.168 1.00 0.00 C ATOM 0 H THR A 11 2.313 5.259 0.875 1.00 0.00 H new ATOM 0 HA THR A 11 1.722 4.441 -1.771 1.00 0.00 H new ATOM 0 HB THR A 11 0.918 6.640 -2.093 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.524 7.421 -3.650 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.281 8.673 -1.744 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.927 7.820 -0.223 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.536 7.676 -0.970 1.00 0.00 H new ATOM 147 N LEU A 12 4.386 5.164 -2.259 1.00 0.00 N ATOM 148 CA LEU A 12 5.811 4.906 -2.341 1.00 0.00 C ATOM 149 C LEU A 12 6.631 6.104 -1.920 1.00 0.00 C ATOM 150 O LEU A 12 6.401 7.226 -2.371 1.00 0.00 O ATOM 151 CB LEU A 12 6.193 4.535 -3.762 1.00 0.00 C ATOM 152 CG LEU A 12 5.823 3.123 -4.182 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.354 2.864 -3.907 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.149 2.933 -5.653 1.00 0.00 C ATOM 0 H LEU A 12 3.973 5.528 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 12 6.024 4.083 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.715 5.237 -4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.270 4.661 -3.877 1.00 0.00 H new ATOM 0 HG LEU A 12 6.402 2.404 -3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.100 1.849 -4.212 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.157 2.983 -2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.748 3.574 -4.469 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.884 1.920 -5.956 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.582 3.650 -6.247 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.215 3.093 -5.813 1.00 0.00 H new ATOM 166 N GLN A 13 7.614 5.848 -1.079 1.00 0.00 N ATOM 167 CA GLN A 13 8.504 6.895 -0.626 1.00 0.00 C ATOM 168 C GLN A 13 9.760 6.881 -1.458 1.00 0.00 C ATOM 169 O GLN A 13 10.878 6.915 -0.944 1.00 0.00 O ATOM 170 CB GLN A 13 8.845 6.708 0.825 1.00 0.00 C ATOM 171 CG GLN A 13 7.656 6.924 1.734 1.00 0.00 C ATOM 172 CD GLN A 13 7.970 7.822 2.913 1.00 0.00 C ATOM 173 OE1 GLN A 13 8.998 7.668 3.571 1.00 0.00 O ATOM 174 NE2 GLN A 13 7.080 8.769 3.184 1.00 0.00 N ATOM 0 H GLN A 13 7.815 4.924 -0.697 1.00 0.00 H new ATOM 0 HA GLN A 13 8.004 7.857 -0.739 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.235 5.701 0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.639 7.402 1.100 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.840 7.361 1.158 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.306 5.959 2.102 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.241 8.860 2.611 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.235 9.406 3.965 1.00 0.00 H new ATOM 183 N GLU A 14 9.532 6.795 -2.748 1.00 0.00 N ATOM 184 CA GLU A 14 10.595 6.733 -3.748 1.00 0.00 C ATOM 185 C GLU A 14 11.962 6.862 -3.108 1.00 0.00 C ATOM 186 O GLU A 14 12.247 7.812 -2.383 1.00 0.00 O ATOM 187 CB GLU A 14 10.422 7.796 -4.825 1.00 0.00 C ATOM 188 CG GLU A 14 10.661 7.266 -6.233 1.00 0.00 C ATOM 189 CD GLU A 14 9.416 7.327 -7.096 1.00 0.00 C ATOM 190 OE1 GLU A 14 8.330 7.619 -6.553 1.00 0.00 O ATOM 191 OE2 GLU A 14 9.526 7.079 -8.315 1.00 0.00 O ATOM 0 H GLU A 14 8.594 6.765 -3.147 1.00 0.00 H new ATOM 0 HA GLU A 14 10.523 5.754 -4.222 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.414 8.206 -4.764 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.112 8.617 -4.631 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.455 7.844 -6.705 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.009 6.235 -6.175 1.00 0.00 H new ATOM 198 N ASN A 15 12.781 5.869 -3.368 1.00 0.00 N ATOM 199 CA ASN A 15 14.120 5.795 -2.814 1.00 0.00 C ATOM 200 C ASN A 15 15.170 6.538 -3.622 1.00 0.00 C ATOM 201 O ASN A 15 15.793 5.964 -4.516 1.00 0.00 O ATOM 202 CB ASN A 15 14.547 4.342 -2.683 1.00 0.00 C ATOM 203 CG ASN A 15 14.852 3.971 -1.256 1.00 0.00 C ATOM 204 OD1 ASN A 15 15.827 4.440 -0.669 1.00 0.00 O ATOM 205 ND2 ASN A 15 14.017 3.121 -0.695 1.00 0.00 N ATOM 0 H ASN A 15 12.539 5.084 -3.973 1.00 0.00 H new ATOM 0 HA ASN A 15 14.062 6.284 -1.841 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.756 3.696 -3.065 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.428 4.166 -3.300 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.164 2.823 0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.223 2.761 -1.225 1.00 0.00 H new ATOM 212 N PRO A 16 15.450 7.801 -3.269 1.00 0.00 N ATOM 213 CA PRO A 16 16.504 8.561 -3.926 1.00 0.00 C ATOM 214 C PRO A 16 17.845 7.995 -3.495 1.00 0.00 C ATOM 215 O PRO A 16 18.913 8.456 -3.898 1.00 0.00 O ATOM 216 CB PRO A 16 16.307 9.978 -3.392 1.00 0.00 C ATOM 217 CG PRO A 16 15.693 9.781 -2.048 1.00 0.00 C ATOM 218 CD PRO A 16 14.831 8.550 -2.161 1.00 0.00 C ATOM 0 HA PRO A 16 16.473 8.528 -5.015 1.00 0.00 H new ATOM 0 HB2 PRO A 16 17.254 10.513 -3.322 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.658 10.563 -4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 16 16.460 9.652 -1.284 1.00 0.00 H new ATOM 0 HG3 PRO A 16 15.099 10.648 -1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.831 7.973 -1.236 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.794 8.804 -2.378 1.00 0.00 H new ATOM 226 N PHE A 17 17.737 6.970 -2.658 1.00 0.00 N ATOM 227 CA PHE A 17 18.869 6.252 -2.106 1.00 0.00 C ATOM 228 C PHE A 17 19.312 5.161 -3.066 1.00 0.00 C ATOM 229 O PHE A 17 20.478 5.078 -3.448 1.00 0.00 O ATOM 230 CB PHE A 17 18.458 5.613 -0.773 1.00 0.00 C ATOM 231 CG PHE A 17 19.611 5.304 0.135 1.00 0.00 C ATOM 232 CD1 PHE A 17 20.512 4.304 -0.189 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.791 6.009 1.313 1.00 0.00 C ATOM 234 CE1 PHE A 17 21.574 4.013 0.645 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.851 5.722 2.152 1.00 0.00 C ATOM 236 CZ PHE A 17 21.744 4.723 1.818 1.00 0.00 C ATOM 0 H PHE A 17 16.837 6.610 -2.340 1.00 0.00 H new ATOM 0 HA PHE A 17 19.693 6.948 -1.949 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.771 6.284 -0.256 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.912 4.692 -0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 17 20.383 3.745 -1.104 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.096 6.791 1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 17 22.271 3.231 0.380 1.00 0.00 H new ATOM 0 HE2 PHE A 17 20.981 6.279 3.068 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.573 4.497 2.472 1.00 0.00 H new ATOM 246 N PHE A 18 18.357 4.319 -3.437 1.00 0.00 N ATOM 247 CA PHE A 18 18.612 3.212 -4.340 1.00 0.00 C ATOM 248 C PHE A 18 18.399 3.622 -5.796 1.00 0.00 C ATOM 249 O PHE A 18 18.588 2.817 -6.708 1.00 0.00 O ATOM 250 CB PHE A 18 17.696 2.042 -3.981 1.00 0.00 C ATOM 251 CG PHE A 18 17.595 1.796 -2.505 1.00 0.00 C ATOM 252 CD1 PHE A 18 18.735 1.615 -1.748 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.360 1.746 -1.876 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.654 1.387 -0.387 1.00 0.00 C ATOM 255 CE2 PHE A 18 16.271 1.519 -0.515 1.00 0.00 C ATOM 256 CZ PHE A 18 17.420 1.338 0.230 1.00 0.00 C ATOM 0 H PHE A 18 17.390 4.386 -3.121 1.00 0.00 H new ATOM 0 HA PHE A 18 19.653 2.909 -4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 18 16.700 2.235 -4.379 1.00 0.00 H new ATOM 0 HB3 PHE A 18 18.064 1.139 -4.468 1.00 0.00 H new ATOM 0 HD1 PHE A 18 19.703 1.652 -2.225 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.459 1.886 -2.455 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.555 1.247 0.193 1.00 0.00 H new ATOM 0 HE2 PHE A 18 15.304 1.483 -0.035 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.353 1.159 1.293 1.00 0.00 H new ATOM 266 N SER A 19 17.997 4.875 -6.003 1.00 0.00 N ATOM 267 CA SER A 19 17.749 5.396 -7.337 1.00 0.00 C ATOM 268 C SER A 19 18.537 4.634 -8.387 1.00 0.00 C ATOM 269 O SER A 19 19.733 4.381 -8.239 1.00 0.00 O ATOM 270 CB SER A 19 18.091 6.883 -7.411 1.00 0.00 C ATOM 271 OG SER A 19 17.815 7.405 -8.699 1.00 0.00 O ATOM 0 H SER A 19 17.836 5.549 -5.254 1.00 0.00 H new ATOM 0 HA SER A 19 16.687 5.265 -7.544 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.517 7.429 -6.663 1.00 0.00 H new ATOM 0 HB3 SER A 19 19.145 7.030 -7.174 1.00 0.00 H new ATOM 0 HG SER A 19 18.040 8.358 -8.721 1.00 0.00 H new ATOM 277 N GLN A 20 17.839 4.279 -9.443 1.00 0.00 N ATOM 278 CA GLN A 20 18.427 3.539 -10.554 1.00 0.00 C ATOM 279 C GLN A 20 18.214 4.278 -11.869 1.00 0.00 C ATOM 280 O GLN A 20 17.364 5.163 -11.965 1.00 0.00 O ATOM 281 CB GLN A 20 17.814 2.140 -10.646 1.00 0.00 C ATOM 282 CG GLN A 20 18.261 1.206 -9.536 1.00 0.00 C ATOM 283 CD GLN A 20 19.452 0.356 -9.934 1.00 0.00 C ATOM 284 OE1 GLN A 20 20.452 0.865 -10.439 1.00 0.00 O ATOM 285 NE2 GLN A 20 19.348 -0.950 -9.711 1.00 0.00 N ATOM 0 H GLN A 20 16.849 4.492 -9.562 1.00 0.00 H new ATOM 0 HA GLN A 20 19.498 3.450 -10.371 1.00 0.00 H new ATOM 0 HB2 GLN A 20 16.728 2.226 -10.621 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.077 1.700 -11.608 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.516 1.792 -8.653 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.432 0.556 -9.257 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.500 -1.330 -9.290 1.00 0.00 H new ATOM 0 HE22 GLN A 20 20.116 -1.573 -9.961 1.00 0.00 H new ATOM 294 N PRO A 21 18.985 3.915 -12.902 1.00 0.00 N ATOM 295 CA PRO A 21 18.886 4.534 -14.225 1.00 0.00 C ATOM 296 C PRO A 21 17.454 4.548 -14.749 1.00 0.00 C ATOM 297 O PRO A 21 17.084 3.733 -15.595 1.00 0.00 O ATOM 298 CB PRO A 21 19.775 3.650 -15.115 1.00 0.00 C ATOM 299 CG PRO A 21 20.084 2.436 -14.301 1.00 0.00 C ATOM 300 CD PRO A 21 20.014 2.871 -12.867 1.00 0.00 C ATOM 0 HA PRO A 21 19.196 5.579 -14.205 1.00 0.00 H new ATOM 0 HB2 PRO A 21 19.261 3.382 -16.038 1.00 0.00 H new ATOM 0 HB3 PRO A 21 20.688 4.173 -15.399 1.00 0.00 H new ATOM 0 HG2 PRO A 21 19.368 1.639 -14.502 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.073 2.046 -14.542 1.00 0.00 H new ATOM 0 HD2 PRO A 21 19.736 2.049 -12.207 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.970 3.255 -12.512 1.00 0.00 H new ATOM 308 N GLY A 22 16.651 5.480 -14.245 1.00 0.00 N ATOM 309 CA GLY A 22 15.271 5.582 -14.681 1.00 0.00 C ATOM 310 C GLY A 22 14.283 5.242 -13.583 1.00 0.00 C ATOM 311 O GLY A 22 13.117 4.960 -13.858 1.00 0.00 O ATOM 0 H GLY A 22 16.931 6.165 -13.543 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.080 6.595 -15.035 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.111 4.914 -15.527 1.00 0.00 H new ATOM 315 N ALA A 23 14.744 5.267 -12.336 1.00 0.00 N ATOM 316 CA ALA A 23 13.881 4.957 -11.202 1.00 0.00 C ATOM 317 C ALA A 23 14.551 5.281 -9.887 1.00 0.00 C ATOM 318 O ALA A 23 15.626 4.777 -9.573 1.00 0.00 O ATOM 319 CB ALA A 23 13.458 3.496 -11.241 1.00 0.00 C ATOM 0 H ALA A 23 15.706 5.498 -12.086 1.00 0.00 H new ATOM 0 HA ALA A 23 12.992 5.583 -11.281 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.814 3.281 -10.388 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.914 3.299 -12.165 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.342 2.860 -11.198 1.00 0.00 H new ATOM 325 N PRO A 24 13.902 6.139 -9.101 1.00 0.00 N ATOM 326 CA PRO A 24 14.394 6.565 -7.809 1.00 0.00 C ATOM 327 C PRO A 24 13.976 5.620 -6.693 1.00 0.00 C ATOM 328 O PRO A 24 13.760 6.037 -5.559 1.00 0.00 O ATOM 329 CB PRO A 24 13.751 7.943 -7.631 1.00 0.00 C ATOM 330 CG PRO A 24 12.756 8.106 -8.741 1.00 0.00 C ATOM 331 CD PRO A 24 12.624 6.772 -9.411 1.00 0.00 C ATOM 0 HA PRO A 24 15.483 6.582 -7.764 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.262 8.018 -6.660 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.505 8.729 -7.670 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.794 8.438 -8.351 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.091 8.863 -9.451 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.782 6.202 -9.019 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.469 6.870 -10.485 1.00 0.00 H new ATOM 339 N ILE A 25 13.882 4.343 -7.034 1.00 0.00 N ATOM 340 CA ILE A 25 13.514 3.304 -6.088 1.00 0.00 C ATOM 341 C ILE A 25 12.450 3.755 -5.107 1.00 0.00 C ATOM 342 O ILE A 25 11.951 4.871 -5.205 1.00 0.00 O ATOM 343 CB ILE A 25 14.745 2.790 -5.349 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.732 2.282 -6.374 1.00 0.00 C ATOM 345 CG2 ILE A 25 14.339 1.670 -4.428 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.026 1.498 -7.440 1.00 0.00 C ATOM 0 H ILE A 25 14.060 3.999 -7.978 1.00 0.00 H new ATOM 0 HA ILE A 25 13.081 2.489 -6.668 1.00 0.00 H new ATOM 0 HB ILE A 25 15.199 3.586 -4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.263 3.121 -6.823 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.480 1.655 -5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.216 1.299 -3.897 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.608 2.038 -3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.899 0.861 -5.011 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.752 1.140 -8.170 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.516 0.647 -6.988 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.296 2.136 -7.938 1.00 0.00 H new ATOM 358 N LEU A 26 12.037 2.858 -4.205 1.00 0.00 N ATOM 359 CA LEU A 26 10.959 3.182 -3.275 1.00 0.00 C ATOM 360 C LEU A 26 10.874 2.269 -2.080 1.00 0.00 C ATOM 361 O LEU A 26 11.805 1.551 -1.719 1.00 0.00 O ATOM 362 CB LEU A 26 9.652 3.061 -4.025 1.00 0.00 C ATOM 363 CG LEU A 26 9.831 3.206 -5.512 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.287 2.004 -6.254 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.209 4.496 -6.016 1.00 0.00 C ATOM 0 H LEU A 26 12.426 1.921 -4.102 1.00 0.00 H new ATOM 0 HA LEU A 26 11.161 4.185 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.200 2.093 -3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.959 3.823 -3.669 1.00 0.00 H new ATOM 0 HG LEU A 26 10.901 3.255 -5.712 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.432 2.141 -7.325 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.813 1.107 -5.929 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.223 1.897 -6.043 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.354 4.573 -7.094 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.142 4.497 -5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.684 5.345 -5.524 1.00 0.00 H new ATOM 377 N GLN A 27 9.694 2.322 -1.499 1.00 0.00 N ATOM 378 CA GLN A 27 9.340 1.516 -0.339 1.00 0.00 C ATOM 379 C GLN A 27 8.020 1.986 0.252 1.00 0.00 C ATOM 380 O GLN A 27 7.986 2.659 1.283 1.00 0.00 O ATOM 381 CB GLN A 27 10.440 1.560 0.715 1.00 0.00 C ATOM 382 CG GLN A 27 10.035 0.942 2.043 1.00 0.00 C ATOM 383 CD GLN A 27 10.836 -0.302 2.374 1.00 0.00 C ATOM 384 OE1 GLN A 27 12.063 -0.312 2.269 1.00 0.00 O ATOM 385 NE2 GLN A 27 10.144 -1.362 2.774 1.00 0.00 N ATOM 0 H GLN A 27 8.942 2.932 -1.819 1.00 0.00 H new ATOM 0 HA GLN A 27 9.228 0.483 -0.668 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.318 1.039 0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.732 2.597 0.880 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.167 1.677 2.837 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.975 0.690 2.014 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.128 -1.310 2.847 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.628 -2.228 3.008 1.00 0.00 H new ATOM 394 N CYS A 28 6.939 1.628 -0.429 1.00 0.00 N ATOM 395 CA CYS A 28 5.590 2.001 -0.017 1.00 0.00 C ATOM 396 C CYS A 28 5.540 2.352 1.467 1.00 0.00 C ATOM 397 O CYS A 28 5.675 1.475 2.319 1.00 0.00 O ATOM 398 CB CYS A 28 4.606 0.861 -0.289 1.00 0.00 C ATOM 399 SG CYS A 28 3.038 1.402 -1.042 1.00 0.00 S ATOM 0 H CYS A 28 6.972 1.071 -1.283 1.00 0.00 H new ATOM 0 HA CYS A 28 5.307 2.877 -0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.081 0.133 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.390 0.350 0.649 1.00 0.00 H new ATOM 404 N MET A 29 5.340 3.628 1.778 1.00 0.00 N ATOM 405 CA MET A 29 5.268 4.057 3.171 1.00 0.00 C ATOM 406 C MET A 29 4.249 5.178 3.352 1.00 0.00 C ATOM 407 O MET A 29 4.458 6.304 2.902 1.00 0.00 O ATOM 408 CB MET A 29 6.645 4.502 3.667 1.00 0.00 C ATOM 409 CG MET A 29 7.189 3.645 4.799 1.00 0.00 C ATOM 410 SD MET A 29 8.143 2.236 4.201 1.00 0.00 S ATOM 411 CE MET A 29 8.312 1.270 5.699 1.00 0.00 C ATOM 0 H MET A 29 5.226 4.376 1.094 1.00 0.00 H new ATOM 0 HA MET A 29 4.940 3.205 3.767 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.348 4.478 2.834 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.584 5.537 4.003 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.818 4.258 5.445 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.360 3.286 5.409 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.881 0.365 5.486 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.834 1.858 6.454 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.324 0.998 6.070 1.00 0.00 H new ATOM 874 N CYS A 59 -3.407 -1.263 4.435 1.00 0.00 N ATOM 875 CA CYS A 59 -1.974 -1.518 4.342 1.00 0.00 C ATOM 876 C CYS A 59 -1.571 -1.802 2.902 1.00 0.00 C ATOM 877 O CYS A 59 -2.147 -2.668 2.244 1.00 0.00 O ATOM 878 CB CYS A 59 -1.578 -2.691 5.241 1.00 0.00 C ATOM 879 SG CYS A 59 -2.762 -4.076 5.222 1.00 0.00 S ATOM 0 HA CYS A 59 -1.448 -0.625 4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.600 -3.059 4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.473 -2.331 6.264 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.898 -3.669 4.737 1.00 0.00 H new ATOM 884 N CYS A 60 -0.583 -1.061 2.414 1.00 0.00 N ATOM 885 CA CYS A 60 -0.112 -1.228 1.044 1.00 0.00 C ATOM 886 C CYS A 60 0.988 -2.279 0.953 1.00 0.00 C ATOM 887 O CYS A 60 1.701 -2.545 1.922 1.00 0.00 O ATOM 888 CB CYS A 60 0.399 0.099 0.475 1.00 0.00 C ATOM 889 SG CYS A 60 0.391 1.487 1.656 1.00 0.00 S ATOM 0 H CYS A 60 -0.094 -0.341 2.945 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.963 -1.567 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.416 -0.045 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.212 0.369 -0.386 1.00 0.00 H new ATOM 894 N VAL A 61 1.118 -2.863 -0.231 1.00 0.00 N ATOM 895 CA VAL A 61 2.126 -3.880 -0.494 1.00 0.00 C ATOM 896 C VAL A 61 2.450 -3.908 -1.982 1.00 0.00 C ATOM 897 O VAL A 61 2.315 -4.937 -2.641 1.00 0.00 O ATOM 898 CB VAL A 61 1.652 -5.275 -0.045 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.245 -5.547 -0.549 1.00 0.00 C ATOM 900 CG2 VAL A 61 2.616 -6.350 -0.523 1.00 0.00 C ATOM 0 H VAL A 61 0.529 -2.645 -1.034 1.00 0.00 H new ATOM 0 HA VAL A 61 3.018 -3.624 0.078 1.00 0.00 H new ATOM 0 HB VAL A 61 1.634 -5.298 1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.073 -6.537 -0.222 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.436 -4.796 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.234 -5.503 -1.638 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.263 -7.328 -0.195 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.672 -6.331 -1.611 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.605 -6.163 -0.105 1.00 0.00 H new ATOM 910 N ALA A 62 2.860 -2.752 -2.497 1.00 0.00 N ATOM 911 CA ALA A 62 3.194 -2.592 -3.909 1.00 0.00 C ATOM 912 C ALA A 62 2.466 -3.594 -4.797 1.00 0.00 C ATOM 913 O ALA A 62 2.790 -4.781 -4.815 1.00 0.00 O ATOM 914 CB ALA A 62 4.691 -2.697 -4.126 1.00 0.00 C ATOM 0 H ALA A 62 2.970 -1.900 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 62 2.859 -1.595 -4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.915 -2.575 -5.186 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.197 -1.918 -3.556 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.039 -3.674 -3.792 1.00 0.00 H new ATOM 920 N LYS A 63 1.504 -3.093 -5.561 1.00 0.00 N ATOM 921 CA LYS A 63 0.752 -3.918 -6.482 1.00 0.00 C ATOM 922 C LYS A 63 1.711 -4.587 -7.445 1.00 0.00 C ATOM 923 O LYS A 63 1.558 -5.756 -7.799 1.00 0.00 O ATOM 924 CB LYS A 63 -0.239 -3.059 -7.260 1.00 0.00 C ATOM 925 CG LYS A 63 -1.249 -3.872 -8.043 1.00 0.00 C ATOM 926 CD LYS A 63 -1.775 -3.102 -9.242 1.00 0.00 C ATOM 927 CE LYS A 63 -2.404 -1.784 -8.823 1.00 0.00 C ATOM 928 NZ LYS A 63 -3.471 -1.350 -9.768 1.00 0.00 N ATOM 0 H LYS A 63 1.229 -2.111 -5.556 1.00 0.00 H new ATOM 0 HA LYS A 63 0.201 -4.675 -5.924 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.768 -2.407 -6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.310 -2.415 -7.947 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.788 -4.800 -8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.080 -4.146 -7.393 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.960 -2.912 -9.940 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -2.512 -3.707 -9.770 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.825 -1.885 -7.823 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.633 -1.015 -8.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.874 -0.447 -9.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.065 -1.229 -10.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.220 -2.071 -9.801 1.00 0.00 H new ATOM 942 N SER A 64 2.712 -3.820 -7.851 1.00 0.00 N ATOM 943 CA SER A 64 3.731 -4.306 -8.764 1.00 0.00 C ATOM 944 C SER A 64 5.078 -3.684 -8.419 1.00 0.00 C ATOM 945 O SER A 64 5.291 -2.489 -8.616 1.00 0.00 O ATOM 946 CB SER A 64 3.351 -3.990 -10.210 1.00 0.00 C ATOM 947 OG SER A 64 1.944 -3.898 -10.360 1.00 0.00 O ATOM 0 H SER A 64 2.839 -2.851 -7.559 1.00 0.00 H new ATOM 0 HA SER A 64 3.806 -5.388 -8.660 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.814 -3.051 -10.514 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.740 -4.766 -10.869 1.00 0.00 H new ATOM 0 HG SER A 64 1.727 -3.694 -11.294 1.00 0.00 H new ATOM 953 N TYR A 65 5.972 -4.500 -7.878 1.00 0.00 N ATOM 954 CA TYR A 65 7.292 -4.033 -7.473 1.00 0.00 C ATOM 955 C TYR A 65 8.353 -4.347 -8.511 1.00 0.00 C ATOM 956 O TYR A 65 8.205 -5.279 -9.300 1.00 0.00 O ATOM 957 CB TYR A 65 7.691 -4.699 -6.158 1.00 0.00 C ATOM 958 CG TYR A 65 7.095 -6.073 -5.964 1.00 0.00 C ATOM 959 CD1 TYR A 65 7.666 -7.188 -6.564 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.974 -6.257 -5.167 1.00 0.00 C ATOM 961 CE1 TYR A 65 7.135 -8.450 -6.374 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.437 -7.513 -4.973 1.00 0.00 C ATOM 963 CZ TYR A 65 6.019 -8.607 -5.577 1.00 0.00 C ATOM 964 OH TYR A 65 5.485 -9.861 -5.382 1.00 0.00 O ATOM 0 H TYR A 65 5.807 -5.492 -7.709 1.00 0.00 H new ATOM 0 HA TYR A 65 7.230 -2.951 -7.360 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.777 -4.775 -6.115 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.384 -4.060 -5.330 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.539 -7.067 -7.189 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.515 -5.403 -4.691 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.590 -9.308 -6.846 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.564 -7.639 -4.350 1.00 0.00 H new ATOM 0 HH TYR A 65 4.703 -9.796 -4.795 1.00 0.00 H new ATOM 974 N ASN A 66 9.452 -3.598 -8.470 1.00 0.00 N ATOM 975 CA ASN A 66 10.558 -3.853 -9.377 1.00 0.00 C ATOM 976 C ASN A 66 11.789 -4.112 -8.550 1.00 0.00 C ATOM 977 O ASN A 66 12.925 -3.882 -8.964 1.00 0.00 O ATOM 978 CB ASN A 66 10.778 -2.690 -10.334 1.00 0.00 C ATOM 979 CG ASN A 66 10.378 -3.029 -11.757 1.00 0.00 C ATOM 980 OD1 ASN A 66 9.197 -3.016 -12.102 1.00 0.00 O ATOM 981 ND2 ASN A 66 11.363 -3.343 -12.591 1.00 0.00 N ATOM 0 H ASN A 66 9.596 -2.820 -7.826 1.00 0.00 H new ATOM 0 HA ASN A 66 10.330 -4.722 -9.994 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.203 -1.829 -9.993 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.829 -2.400 -10.314 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.153 -3.586 -13.559 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.329 -3.341 -12.263 1.00 0.00 H new ATOM 988 N ARG A 67 11.501 -4.589 -7.361 1.00 0.00 N ATOM 989 CA ARG A 67 12.498 -4.917 -6.355 1.00 0.00 C ATOM 990 C ARG A 67 13.908 -4.769 -6.897 1.00 0.00 C ATOM 991 O ARG A 67 14.436 -5.652 -7.574 1.00 0.00 O ATOM 992 CB ARG A 67 12.258 -6.329 -5.851 1.00 0.00 C ATOM 993 CG ARG A 67 11.788 -7.254 -6.945 1.00 0.00 C ATOM 994 CD ARG A 67 11.807 -8.708 -6.502 1.00 0.00 C ATOM 995 NE ARG A 67 12.403 -9.575 -7.512 1.00 0.00 N ATOM 996 CZ ARG A 67 11.896 -9.742 -8.729 1.00 0.00 C ATOM 997 NH1 ARG A 67 10.784 -9.111 -9.078 1.00 0.00 N ATOM 998 NH2 ARG A 67 12.501 -10.540 -9.596 1.00 0.00 N ATOM 0 H ARG A 67 10.544 -4.766 -7.054 1.00 0.00 H new ATOM 0 HA ARG A 67 12.400 -4.216 -5.526 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.179 -6.720 -5.419 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.516 -6.307 -5.053 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.777 -6.978 -7.244 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.424 -7.133 -7.822 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.367 -8.797 -5.571 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.789 -9.038 -6.295 1.00 0.00 H new ATOM 0 HE ARG A 67 13.255 -10.081 -7.271 1.00 0.00 H new ATOM 0 HH11 ARG A 67 10.316 -8.496 -8.412 1.00 0.00 H new ATOM 0 HH12 ARG A 67 10.396 -9.240 -10.012 1.00 0.00 H new ATOM 0 HH21 ARG A 67 13.357 -11.027 -9.330 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.111 -10.668 -10.530 1.00 0.00 H new ATOM 1012 N VAL A 68 14.500 -3.636 -6.581 1.00 0.00 N ATOM 1013 CA VAL A 68 15.856 -3.317 -7.011 1.00 0.00 C ATOM 1014 C VAL A 68 16.846 -3.553 -5.885 1.00 0.00 C ATOM 1015 O VAL A 68 17.646 -2.678 -5.556 1.00 0.00 O ATOM 1016 CB VAL A 68 15.982 -1.850 -7.472 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.910 -1.507 -8.495 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.908 -0.905 -6.280 1.00 0.00 C ATOM 0 H VAL A 68 14.060 -2.907 -6.019 1.00 0.00 H new ATOM 0 HA VAL A 68 16.079 -3.974 -7.852 1.00 0.00 H new ATOM 0 HB VAL A 68 16.955 -1.728 -7.948 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.021 -0.468 -8.804 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.015 -2.157 -9.364 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.925 -1.651 -8.052 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.999 0.125 -6.626 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.952 -1.034 -5.772 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.720 -1.128 -5.588 1.00 0.00 H new ATOM 1028 N THR A 69 16.775 -4.735 -5.292 1.00 0.00 N ATOM 1029 CA THR A 69 17.653 -5.093 -4.188 1.00 0.00 C ATOM 1030 C THR A 69 18.879 -4.196 -4.137 1.00 0.00 C ATOM 1031 O THR A 69 19.686 -4.163 -5.066 1.00 0.00 O ATOM 1032 CB THR A 69 18.093 -6.547 -4.284 1.00 0.00 C ATOM 1033 OG1 THR A 69 16.980 -7.419 -4.201 1.00 0.00 O ATOM 1034 CG2 THR A 69 19.065 -6.927 -3.190 1.00 0.00 C ATOM 0 H THR A 69 16.115 -5.466 -5.558 1.00 0.00 H new ATOM 0 HA THR A 69 17.080 -4.954 -3.271 1.00 0.00 H new ATOM 0 HB THR A 69 18.587 -6.648 -5.250 1.00 0.00 H new ATOM 0 HG1 THR A 69 16.536 -7.301 -3.336 1.00 0.00 H new ATOM 0 HG21 THR A 69 19.348 -7.973 -3.302 1.00 0.00 H new ATOM 0 HG22 THR A 69 19.954 -6.301 -3.260 1.00 0.00 H new ATOM 0 HG23 THR A 69 18.594 -6.781 -2.218 1.00 0.00 H new ATOM 1042 N VAL A 70 19.004 -3.470 -3.041 1.00 0.00 N ATOM 1043 CA VAL A 70 20.118 -2.562 -2.844 1.00 0.00 C ATOM 1044 C VAL A 70 20.848 -2.862 -1.543 1.00 0.00 C ATOM 1045 O VAL A 70 20.498 -3.791 -0.815 1.00 0.00 O ATOM 1046 CB VAL A 70 19.656 -1.090 -2.830 1.00 0.00 C ATOM 1047 CG1 VAL A 70 20.172 -0.359 -4.060 1.00 0.00 C ATOM 1048 CG2 VAL A 70 18.136 -0.991 -2.743 1.00 0.00 C ATOM 0 H VAL A 70 18.340 -3.493 -2.267 1.00 0.00 H new ATOM 0 HA VAL A 70 20.796 -2.713 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 70 20.073 -0.613 -1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 70 19.837 0.678 -4.034 1.00 0.00 H new ATOM 0 HG12 VAL A 70 21.262 -0.388 -4.070 1.00 0.00 H new ATOM 0 HG13 VAL A 70 19.788 -0.842 -4.958 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.840 0.058 -2.735 1.00 0.00 H new ATOM 0 HG22 VAL A 70 17.689 -1.488 -3.604 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.792 -1.472 -1.828 1.00 0.00 H new ATOM 1058 N MET A 71 21.864 -2.063 -1.263 1.00 0.00 N ATOM 1059 CA MET A 71 22.661 -2.220 -0.052 1.00 0.00 C ATOM 1060 C MET A 71 23.142 -3.654 0.110 1.00 0.00 C ATOM 1061 O MET A 71 23.608 -4.277 -0.844 1.00 0.00 O ATOM 1062 CB MET A 71 21.846 -1.806 1.169 1.00 0.00 C ATOM 1063 CG MET A 71 21.477 -0.345 1.161 1.00 0.00 C ATOM 1064 SD MET A 71 20.127 0.039 2.292 1.00 0.00 S ATOM 1065 CE MET A 71 20.927 1.209 3.385 1.00 0.00 C ATOM 0 H MET A 71 22.160 -1.292 -1.862 1.00 0.00 H new ATOM 0 HA MET A 71 23.536 -1.575 -0.140 1.00 0.00 H new ATOM 0 HB2 MET A 71 20.936 -2.405 1.212 1.00 0.00 H new ATOM 0 HB3 MET A 71 22.416 -2.026 2.072 1.00 0.00 H new ATOM 0 HG2 MET A 71 22.351 0.248 1.431 1.00 0.00 H new ATOM 0 HG3 MET A 71 21.193 -0.052 0.150 1.00 0.00 H new ATOM 0 HE1 MET A 71 20.186 1.648 4.053 1.00 0.00 H new ATOM 0 HE2 MET A 71 21.688 0.696 3.973 1.00 0.00 H new ATOM 0 HE3 MET A 71 21.395 1.997 2.795 1.00 0.00 H new ATOM 1075 N GLY A 72 23.030 -4.168 1.329 1.00 0.00 N ATOM 1076 CA GLY A 72 23.460 -5.517 1.605 1.00 0.00 C ATOM 1077 C GLY A 72 22.491 -6.560 1.084 1.00 0.00 C ATOM 1078 O GLY A 72 22.663 -7.755 1.328 1.00 0.00 O ATOM 0 H GLY A 72 22.647 -3.669 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 72 24.439 -5.681 1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 72 23.578 -5.643 2.681 1.00 0.00 H new ATOM 1082 N GLY A 73 21.469 -6.109 0.363 1.00 0.00 N ATOM 1083 CA GLY A 73 20.484 -7.023 -0.184 1.00 0.00 C ATOM 1084 C GLY A 73 19.060 -6.563 0.061 1.00 0.00 C ATOM 1085 O GLY A 73 18.133 -7.374 0.076 1.00 0.00 O ATOM 0 H GLY A 73 21.306 -5.125 0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 73 20.648 -7.128 -1.256 1.00 0.00 H new ATOM 0 HA3 GLY A 73 20.624 -8.009 0.258 1.00 0.00 H new ATOM 1089 N PHE A 74 18.882 -5.259 0.253 1.00 0.00 N ATOM 1090 CA PHE A 74 17.560 -4.698 0.497 1.00 0.00 C ATOM 1091 C PHE A 74 16.592 -5.090 -0.607 1.00 0.00 C ATOM 1092 O PHE A 74 16.933 -5.863 -1.501 1.00 0.00 O ATOM 1093 CB PHE A 74 17.639 -3.176 0.605 1.00 0.00 C ATOM 1094 CG PHE A 74 18.087 -2.697 1.956 1.00 0.00 C ATOM 1095 CD1 PHE A 74 19.248 -3.190 2.531 1.00 0.00 C ATOM 1096 CD2 PHE A 74 17.346 -1.757 2.651 1.00 0.00 C ATOM 1097 CE1 PHE A 74 19.660 -2.753 3.776 1.00 0.00 C ATOM 1098 CE2 PHE A 74 17.753 -1.317 3.896 1.00 0.00 C ATOM 1099 CZ PHE A 74 18.911 -1.815 4.459 1.00 0.00 C ATOM 0 H PHE A 74 19.637 -4.573 0.244 1.00 0.00 H new ATOM 0 HA PHE A 74 17.191 -5.102 1.440 1.00 0.00 H new ATOM 0 HB2 PHE A 74 18.327 -2.801 -0.152 1.00 0.00 H new ATOM 0 HB3 PHE A 74 16.660 -2.752 0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 74 19.837 -3.923 2.000 1.00 0.00 H new ATOM 0 HD2 PHE A 74 16.440 -1.363 2.215 1.00 0.00 H new ATOM 0 HE1 PHE A 74 20.566 -3.145 4.214 1.00 0.00 H new ATOM 0 HE2 PHE A 74 17.165 -0.584 4.428 1.00 0.00 H new ATOM 0 HZ PHE A 74 19.231 -1.472 5.432 1.00 0.00 H new ATOM 1109 N LYS A 75 15.381 -4.553 -0.537 1.00 0.00 N ATOM 1110 CA LYS A 75 14.359 -4.846 -1.532 1.00 0.00 C ATOM 1111 C LYS A 75 13.248 -3.804 -1.495 1.00 0.00 C ATOM 1112 O LYS A 75 12.290 -3.929 -0.731 1.00 0.00 O ATOM 1113 CB LYS A 75 13.770 -6.242 -1.309 1.00 0.00 C ATOM 1114 CG LYS A 75 14.411 -7.004 -0.162 1.00 0.00 C ATOM 1115 CD LYS A 75 14.273 -6.249 1.150 1.00 0.00 C ATOM 1116 CE LYS A 75 13.988 -7.190 2.310 1.00 0.00 C ATOM 1117 NZ LYS A 75 15.033 -7.100 3.366 1.00 0.00 N ATOM 0 H LYS A 75 15.083 -3.912 0.199 1.00 0.00 H new ATOM 0 HA LYS A 75 14.833 -4.816 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 75 12.701 -6.148 -1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 75 13.880 -6.823 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.945 -7.985 -0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 75 15.466 -7.171 -0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 75 15.189 -5.693 1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 75 13.468 -5.518 1.067 1.00 0.00 H new ATOM 0 HE2 LYS A 75 13.015 -6.952 2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 75 13.931 -8.214 1.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 14.803 -7.756 4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 15.958 -7.352 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 15.070 -6.129 3.736 1.00 0.00 H new ATOM 1131 N VAL A 76 13.372 -2.787 -2.341 1.00 0.00 N ATOM 1132 CA VAL A 76 12.367 -1.732 -2.423 1.00 0.00 C ATOM 1133 C VAL A 76 11.237 -2.173 -3.280 1.00 0.00 C ATOM 1134 O VAL A 76 10.382 -1.377 -3.672 1.00 0.00 O ATOM 1135 CB VAL A 76 12.936 -0.461 -3.068 1.00 0.00 C ATOM 1136 CG1 VAL A 76 14.033 0.133 -2.201 1.00 0.00 C ATOM 1137 CG2 VAL A 76 13.462 -0.833 -4.447 1.00 0.00 C ATOM 0 H VAL A 76 14.158 -2.670 -2.980 1.00 0.00 H new ATOM 0 HA VAL A 76 12.043 -1.524 -1.403 1.00 0.00 H new ATOM 0 HB VAL A 76 12.160 0.298 -3.163 1.00 0.00 H new ATOM 0 HG11 VAL A 76 14.424 1.033 -2.675 1.00 0.00 H new ATOM 0 HG12 VAL A 76 13.626 0.386 -1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.837 -0.593 -2.083 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.874 0.053 -4.931 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.242 -1.588 -4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.647 -1.231 -5.052 1.00 0.00 H new ATOM 1147 N GLU A 77 11.270 -3.433 -3.610 1.00 0.00 N ATOM 1148 CA GLU A 77 10.272 -3.984 -4.494 1.00 0.00 C ATOM 1149 C GLU A 77 9.935 -2.881 -5.472 1.00 0.00 C ATOM 1150 O GLU A 77 8.788 -2.674 -5.857 1.00 0.00 O ATOM 1151 CB GLU A 77 9.050 -4.431 -3.692 1.00 0.00 C ATOM 1152 CG GLU A 77 8.732 -5.903 -3.841 1.00 0.00 C ATOM 1153 CD GLU A 77 9.390 -6.761 -2.778 1.00 0.00 C ATOM 1154 OE1 GLU A 77 10.452 -6.357 -2.260 1.00 0.00 O ATOM 1155 OE2 GLU A 77 8.841 -7.838 -2.463 1.00 0.00 O ATOM 0 H GLU A 77 11.971 -4.098 -3.284 1.00 0.00 H new ATOM 0 HA GLU A 77 10.629 -4.868 -5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 77 9.217 -4.209 -2.638 1.00 0.00 H new ATOM 0 HB3 GLU A 77 8.185 -3.847 -4.008 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.652 -6.042 -3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 77 9.056 -6.241 -4.825 1.00 0.00 H new ATOM 1162 N ASN A 78 10.993 -2.141 -5.805 1.00 0.00 N ATOM 1163 CA ASN A 78 10.920 -0.977 -6.666 1.00 0.00 C ATOM 1164 C ASN A 78 9.483 -0.747 -7.055 1.00 0.00 C ATOM 1165 O ASN A 78 9.099 -0.835 -8.220 1.00 0.00 O ATOM 1166 CB ASN A 78 11.799 -1.143 -7.888 1.00 0.00 C ATOM 1167 CG ASN A 78 11.554 -0.057 -8.897 1.00 0.00 C ATOM 1168 OD1 ASN A 78 10.804 0.886 -8.645 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.185 -0.178 -10.045 1.00 0.00 N ATOM 0 H ASN A 78 11.937 -2.343 -5.475 1.00 0.00 H new ATOM 0 HA ASN A 78 11.291 -0.106 -6.126 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.847 -1.132 -7.588 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.609 -2.114 -8.345 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.062 0.528 -10.771 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.797 -0.977 -10.209 1.00 0.00 H new ATOM 1176 N HIS A 79 8.693 -0.520 -6.029 1.00 0.00 N ATOM 1177 CA HIS A 79 7.268 -0.346 -6.171 1.00 0.00 C ATOM 1178 C HIS A 79 6.877 0.406 -7.418 1.00 0.00 C ATOM 1179 O HIS A 79 7.059 1.616 -7.537 1.00 0.00 O ATOM 1180 CB HIS A 79 6.686 0.319 -4.937 1.00 0.00 C ATOM 1181 CG HIS A 79 6.918 -0.506 -3.740 1.00 0.00 C ATOM 1182 ND1 HIS A 79 6.459 -0.213 -2.487 1.00 0.00 N ATOM 1183 CD2 HIS A 79 7.607 -1.652 -3.642 1.00 0.00 C ATOM 1184 CE1 HIS A 79 6.886 -1.179 -1.663 1.00 0.00 C ATOM 1185 NE2 HIS A 79 7.591 -2.086 -2.319 1.00 0.00 N ATOM 0 H HIS A 79 9.025 -0.451 -5.067 1.00 0.00 H new ATOM 0 HA HIS A 79 6.846 -1.345 -6.274 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.138 1.301 -4.800 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.616 0.477 -5.074 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.097 -2.159 -4.460 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.682 -1.213 -0.603 1.00 0.00 H new ATOM 0 HE2 HIS A 79 8.029 -2.924 -1.937 1.00 0.00 H new ATOM 1193 N THR A 80 6.292 -0.340 -8.326 1.00 0.00 N ATOM 1194 CA THR A 80 5.798 0.214 -9.576 1.00 0.00 C ATOM 1195 C THR A 80 4.317 0.530 -9.420 1.00 0.00 C ATOM 1196 O THR A 80 3.740 1.302 -10.186 1.00 0.00 O ATOM 1197 CB THR A 80 6.024 -0.767 -10.726 1.00 0.00 C ATOM 1198 OG1 THR A 80 4.834 -1.469 -11.029 1.00 0.00 O ATOM 1199 CG2 THR A 80 7.100 -1.786 -10.428 1.00 0.00 C ATOM 0 H THR A 80 6.143 -1.344 -8.225 1.00 0.00 H new ATOM 0 HA THR A 80 6.342 1.129 -9.811 1.00 0.00 H new ATOM 0 HB THR A 80 6.343 -0.159 -11.572 1.00 0.00 H new ATOM 0 HG1 THR A 80 4.963 -1.995 -11.846 1.00 0.00 H new ATOM 0 HG21 THR A 80 7.215 -2.454 -11.281 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.044 -1.274 -10.239 1.00 0.00 H new ATOM 0 HG23 THR A 80 6.819 -2.365 -9.549 1.00 0.00 H new ATOM 1207 N ALA A 81 3.721 -0.071 -8.391 1.00 0.00 N ATOM 1208 CA ALA A 81 2.315 0.128 -8.072 1.00 0.00 C ATOM 1209 C ALA A 81 2.063 -0.276 -6.625 1.00 0.00 C ATOM 1210 O ALA A 81 2.722 -1.179 -6.113 1.00 0.00 O ATOM 1211 CB ALA A 81 1.431 -0.672 -9.019 1.00 0.00 C ATOM 0 H ALA A 81 4.203 -0.709 -7.757 1.00 0.00 H new ATOM 0 HA ALA A 81 2.065 1.182 -8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.384 -0.510 -8.764 1.00 0.00 H new ATOM 0 HB2 ALA A 81 1.609 -0.348 -10.044 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.666 -1.732 -8.928 1.00 0.00 H new ATOM 1217 N CYS A 82 1.129 0.397 -5.962 1.00 0.00 N ATOM 1218 CA CYS A 82 0.827 0.093 -4.566 1.00 0.00 C ATOM 1219 C CYS A 82 -0.678 0.095 -4.305 1.00 0.00 C ATOM 1220 O CYS A 82 -1.394 0.991 -4.750 1.00 0.00 O ATOM 1221 CB CYS A 82 1.514 1.101 -3.645 1.00 0.00 C ATOM 1222 SG CYS A 82 3.012 0.455 -2.835 1.00 0.00 S ATOM 0 H CYS A 82 0.571 1.151 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 82 1.206 -0.907 -4.356 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.778 1.986 -4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.807 1.420 -2.879 1.00 0.00 H new ATOM 1227 N HIS A 83 -1.149 -0.911 -3.572 1.00 0.00 N ATOM 1228 CA HIS A 83 -2.567 -1.019 -3.242 1.00 0.00 C ATOM 1229 C HIS A 83 -2.762 -1.177 -1.737 1.00 0.00 C ATOM 1230 O HIS A 83 -2.430 -2.215 -1.164 1.00 0.00 O ATOM 1231 CB HIS A 83 -3.205 -2.200 -3.974 1.00 0.00 C ATOM 1232 CG HIS A 83 -2.514 -3.505 -3.728 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -3.173 -4.637 -3.293 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -1.214 -3.857 -3.861 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -2.306 -5.627 -3.169 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -1.111 -5.181 -3.509 1.00 0.00 N ATOM 0 H HIS A 83 -0.570 -1.662 -3.196 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.056 -0.100 -3.565 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.247 -2.287 -3.666 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.205 -1.995 -5.045 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -4.172 -4.700 -3.098 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.407 -3.216 -4.184 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.536 -6.631 -2.844 1.00 0.00 H new ATOM 1245 N CYS A 84 -3.299 -0.140 -1.101 1.00 0.00 N ATOM 1246 CA CYS A 84 -3.537 -0.163 0.340 1.00 0.00 C ATOM 1247 C CYS A 84 -4.673 -1.120 0.689 1.00 0.00 C ATOM 1248 O CYS A 84 -5.832 -0.880 0.350 1.00 0.00 O ATOM 1249 CB CYS A 84 -3.853 1.245 0.853 1.00 0.00 C ATOM 1250 SG CYS A 84 -5.562 1.794 0.538 1.00 0.00 S ATOM 0 H CYS A 84 -3.578 0.727 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 84 -2.629 -0.518 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -3.665 1.278 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -3.166 1.951 0.387 1.00 0.00 H new ATOM 0 HG CYS A 84 -6.297 0.768 0.228 1.00 0.00 H new