USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 313 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 THR OG1 : rot 66:sc= -0.306! USER MOD Single : A 13 GLN : amide:sc= -0.22 K(o=-0.22,f=-1.8!) USER MOD Single : A 15 ASN : amide:sc= -33.5! C(o=-33!,f=-29!) USER MOD Single : A 19 SER OG : rot 100:sc= 1.02 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 27 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.5!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 10:sc= 0.0253 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.34 K(o=-0.34,f=-2!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -165:sc=-0.00405 (180deg=-0.142) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.23! C(o=-7.2!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -18.9! C(o=-19!,f=-22!) USER MOD Single : A 80 THR OG1 : rot 140:sc= -3.47! USER MOD Single : A 83 HIS : no HD1:sc= -3.57 K(o=-3.6,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.340 -3.142 -2.177 1.00 0.00 N ATOM 134 CA THR A 11 0.771 -3.356 -1.255 1.00 0.00 C ATOM 135 C THR A 11 2.046 -2.774 -1.823 1.00 0.00 C ATOM 136 O THR A 11 2.027 -2.057 -2.819 1.00 0.00 O ATOM 137 CB THR A 11 0.980 -4.842 -0.973 1.00 0.00 C ATOM 138 OG1 THR A 11 2.157 -5.044 -0.209 1.00 0.00 O ATOM 139 CG2 THR A 11 1.099 -5.677 -2.228 1.00 0.00 C ATOM 0 HA THR A 11 0.522 -2.854 -0.320 1.00 0.00 H new ATOM 0 HB THR A 11 0.093 -5.162 -0.426 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.042 -4.647 0.680 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.246 -6.722 -1.957 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.187 -5.580 -2.818 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.950 -5.332 -2.816 1.00 0.00 H new ATOM 147 N LEU A 12 3.152 -3.091 -1.180 1.00 0.00 N ATOM 148 CA LEU A 12 4.449 -2.604 -1.606 1.00 0.00 C ATOM 149 C LEU A 12 4.941 -3.349 -2.832 1.00 0.00 C ATOM 150 O LEU A 12 4.888 -4.577 -2.891 1.00 0.00 O ATOM 151 CB LEU A 12 5.449 -2.748 -0.473 1.00 0.00 C ATOM 152 CG LEU A 12 5.264 -1.751 0.665 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.989 -2.063 1.435 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.468 -1.789 1.588 1.00 0.00 C ATOM 0 H LEU A 12 3.178 -3.689 -0.354 1.00 0.00 H new ATOM 0 HA LEU A 12 4.348 -1.551 -1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.378 -3.758 -0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.455 -2.636 -0.877 1.00 0.00 H new ATOM 0 HG LEU A 12 5.177 -0.748 0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.868 -1.344 2.245 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.133 -2.000 0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.051 -3.069 1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.328 -1.074 2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.577 -2.791 2.003 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.365 -1.530 1.026 1.00 0.00 H new ATOM 166 N GLN A 13 5.429 -2.599 -3.806 1.00 0.00 N ATOM 167 CA GLN A 13 5.939 -3.197 -5.029 1.00 0.00 C ATOM 168 C GLN A 13 7.387 -2.838 -5.242 1.00 0.00 C ATOM 169 O GLN A 13 7.745 -2.133 -6.184 1.00 0.00 O ATOM 170 CB GLN A 13 5.135 -2.765 -6.225 1.00 0.00 C ATOM 171 CG GLN A 13 3.976 -3.692 -6.529 1.00 0.00 C ATOM 172 CD GLN A 13 3.940 -4.128 -7.982 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.547 -3.497 -8.847 1.00 0.00 O ATOM 174 NE2 GLN A 13 3.228 -5.215 -8.255 1.00 0.00 N ATOM 0 H GLN A 13 5.483 -1.581 -3.775 1.00 0.00 H new ATOM 0 HA GLN A 13 5.852 -4.278 -4.919 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.752 -1.759 -6.054 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.789 -2.713 -7.095 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.044 -4.573 -5.891 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.040 -3.191 -6.281 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.741 -5.707 -7.506 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.168 -5.558 -9.214 1.00 0.00 H new ATOM 183 N GLU A 14 8.187 -3.329 -4.331 1.00 0.00 N ATOM 184 CA GLU A 14 9.631 -3.102 -4.318 1.00 0.00 C ATOM 185 C GLU A 14 10.068 -2.180 -5.437 1.00 0.00 C ATOM 186 O GLU A 14 9.757 -2.382 -6.611 1.00 0.00 O ATOM 187 CB GLU A 14 10.421 -4.402 -4.395 1.00 0.00 C ATOM 188 CG GLU A 14 11.902 -4.216 -4.082 1.00 0.00 C ATOM 189 CD GLU A 14 12.775 -5.270 -4.735 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.251 -6.356 -5.062 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.982 -5.010 -4.919 1.00 0.00 O ATOM 0 H GLU A 14 7.859 -3.909 -3.559 1.00 0.00 H new ATOM 0 HA GLU A 14 9.847 -2.624 -3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.995 -5.122 -3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.316 -4.826 -5.394 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.219 -3.229 -4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.048 -4.247 -3.002 1.00 0.00 H new ATOM 198 N ASN A 15 10.783 -1.163 -5.035 1.00 0.00 N ATOM 199 CA ASN A 15 11.284 -0.149 -5.935 1.00 0.00 C ATOM 200 C ASN A 15 12.129 -0.712 -7.066 1.00 0.00 C ATOM 201 O ASN A 15 13.263 -1.142 -6.852 1.00 0.00 O ATOM 202 CB ASN A 15 12.102 0.838 -5.148 1.00 0.00 C ATOM 203 CG ASN A 15 11.661 2.247 -5.401 1.00 0.00 C ATOM 204 OD1 ASN A 15 10.596 2.484 -5.966 1.00 0.00 O ATOM 205 ND2 ASN A 15 12.470 3.186 -4.962 1.00 0.00 N ATOM 0 H ASN A 15 11.039 -1.010 -4.060 1.00 0.00 H new ATOM 0 HA ASN A 15 10.419 0.328 -6.396 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.017 0.615 -4.084 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.154 0.732 -5.413 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.225 4.169 -5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.343 2.932 -4.499 1.00 0.00 H new ATOM 212 N PRO A 16 11.598 -0.692 -8.295 1.00 0.00 N ATOM 213 CA PRO A 16 12.317 -1.176 -9.467 1.00 0.00 C ATOM 214 C PRO A 16 13.476 -0.264 -9.843 1.00 0.00 C ATOM 215 O PRO A 16 14.155 -0.481 -10.847 1.00 0.00 O ATOM 216 CB PRO A 16 11.256 -1.198 -10.577 1.00 0.00 C ATOM 217 CG PRO A 16 9.949 -0.960 -9.891 1.00 0.00 C ATOM 218 CD PRO A 16 10.266 -0.190 -8.642 1.00 0.00 C ATOM 0 HA PRO A 16 12.767 -2.153 -9.290 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.453 -0.428 -11.322 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.256 -2.155 -11.100 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.269 -0.399 -10.532 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.457 -1.903 -9.653 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.270 0.886 -8.818 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.541 -0.381 -7.851 1.00 0.00 H new ATOM 226 N PHE A 17 13.711 0.741 -9.012 1.00 0.00 N ATOM 227 CA PHE A 17 14.806 1.679 -9.228 1.00 0.00 C ATOM 228 C PHE A 17 15.837 1.546 -8.132 1.00 0.00 C ATOM 229 O PHE A 17 17.022 1.331 -8.387 1.00 0.00 O ATOM 230 CB PHE A 17 14.335 3.132 -9.232 1.00 0.00 C ATOM 231 CG PHE A 17 12.930 3.354 -8.782 1.00 0.00 C ATOM 232 CD1 PHE A 17 11.866 2.768 -9.441 1.00 0.00 C ATOM 233 CD2 PHE A 17 12.678 4.180 -7.703 1.00 0.00 C ATOM 234 CE1 PHE A 17 10.572 3.004 -9.028 1.00 0.00 C ATOM 235 CE2 PHE A 17 11.390 4.419 -7.283 1.00 0.00 C ATOM 236 CZ PHE A 17 10.330 3.829 -7.946 1.00 0.00 C ATOM 0 H PHE A 17 13.156 0.929 -8.177 1.00 0.00 H new ATOM 0 HA PHE A 17 15.228 1.433 -10.203 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.999 3.712 -8.591 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.441 3.527 -10.242 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.049 2.120 -10.286 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.503 4.644 -7.183 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.747 2.544 -9.551 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.207 5.066 -6.438 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.317 4.012 -7.620 1.00 0.00 H new ATOM 246 N PHE A 18 15.371 1.703 -6.904 1.00 0.00 N ATOM 247 CA PHE A 18 16.241 1.631 -5.751 1.00 0.00 C ATOM 248 C PHE A 18 16.550 0.182 -5.393 1.00 0.00 C ATOM 249 O PHE A 18 17.355 -0.096 -4.505 1.00 0.00 O ATOM 250 CB PHE A 18 15.608 2.346 -4.561 1.00 0.00 C ATOM 251 CG PHE A 18 16.591 3.117 -3.728 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.703 2.490 -3.194 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.408 4.469 -3.487 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.616 3.193 -2.434 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.320 5.179 -2.729 1.00 0.00 C ATOM 256 CZ PHE A 18 18.425 4.540 -2.201 1.00 0.00 C ATOM 0 H PHE A 18 14.391 1.882 -6.684 1.00 0.00 H new ATOM 0 HA PHE A 18 17.178 2.129 -6.001 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.840 3.028 -4.925 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.109 1.611 -3.930 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.859 1.437 -3.374 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.544 4.973 -3.895 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.478 2.690 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.169 6.233 -2.550 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.138 5.093 -1.607 1.00 0.00 H new ATOM 266 N SER A 19 15.902 -0.741 -6.094 1.00 0.00 N ATOM 267 CA SER A 19 16.109 -2.163 -5.849 1.00 0.00 C ATOM 268 C SER A 19 17.540 -2.568 -6.192 1.00 0.00 C ATOM 269 O SER A 19 17.855 -2.850 -7.348 1.00 0.00 O ATOM 270 CB SER A 19 15.119 -2.994 -6.668 1.00 0.00 C ATOM 271 OG SER A 19 15.619 -4.299 -6.905 1.00 0.00 O ATOM 0 H SER A 19 15.232 -0.531 -6.834 1.00 0.00 H new ATOM 0 HA SER A 19 15.939 -2.354 -4.789 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.168 -3.056 -6.139 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.923 -2.498 -7.619 1.00 0.00 H new ATOM 0 HG SER A 19 15.210 -4.926 -6.273 1.00 0.00 H new ATOM 277 N GLN A 20 18.405 -2.587 -5.181 1.00 0.00 N ATOM 278 CA GLN A 20 19.806 -2.950 -5.379 1.00 0.00 C ATOM 279 C GLN A 20 20.281 -3.897 -4.284 1.00 0.00 C ATOM 280 O GLN A 20 19.871 -3.776 -3.131 1.00 0.00 O ATOM 281 CB GLN A 20 20.674 -1.689 -5.388 1.00 0.00 C ATOM 282 CG GLN A 20 22.138 -1.952 -5.076 1.00 0.00 C ATOM 283 CD GLN A 20 23.075 -1.295 -6.069 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.534 -1.928 -7.020 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.361 -0.015 -5.856 1.00 0.00 N ATOM 0 H GLN A 20 18.161 -2.356 -4.218 1.00 0.00 H new ATOM 0 HA GLN A 20 19.897 -3.460 -6.338 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.600 -1.215 -6.367 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.278 -0.981 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 20 22.363 -1.587 -4.074 1.00 0.00 H new ATOM 0 HG3 GLN A 20 22.317 -3.027 -5.071 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.958 0.471 -5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 20 23.983 0.481 -6.494 1.00 0.00 H new ATOM 294 N PRO A 21 21.164 -4.850 -4.626 1.00 0.00 N ATOM 295 CA PRO A 21 21.704 -5.809 -3.663 1.00 0.00 C ATOM 296 C PRO A 21 22.121 -5.121 -2.370 1.00 0.00 C ATOM 297 O PRO A 21 23.289 -4.783 -2.181 1.00 0.00 O ATOM 298 CB PRO A 21 22.925 -6.409 -4.379 1.00 0.00 C ATOM 299 CG PRO A 21 23.061 -5.666 -5.672 1.00 0.00 C ATOM 300 CD PRO A 21 21.716 -5.066 -5.965 1.00 0.00 C ATOM 0 HA PRO A 21 20.971 -6.562 -3.374 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.824 -6.301 -3.772 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.787 -7.476 -4.556 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.823 -4.890 -5.595 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.369 -6.337 -6.474 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.801 -4.134 -6.524 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.093 -5.737 -6.557 1.00 0.00 H new ATOM 308 N GLY A 22 21.148 -4.900 -1.494 1.00 0.00 N ATOM 309 CA GLY A 22 21.413 -4.235 -0.234 1.00 0.00 C ATOM 310 C GLY A 22 20.329 -3.238 0.112 1.00 0.00 C ATOM 311 O GLY A 22 20.219 -2.797 1.256 1.00 0.00 O ATOM 0 H GLY A 22 20.175 -5.172 -1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.491 -4.978 0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.374 -3.724 -0.288 1.00 0.00 H new ATOM 315 N ALA A 23 19.524 -2.888 -0.884 1.00 0.00 N ATOM 316 CA ALA A 23 18.435 -1.942 -0.690 1.00 0.00 C ATOM 317 C ALA A 23 17.331 -2.171 -1.694 1.00 0.00 C ATOM 318 O ALA A 23 17.416 -1.777 -2.857 1.00 0.00 O ATOM 319 CB ALA A 23 18.949 -0.515 -0.763 1.00 0.00 C ATOM 0 H ALA A 23 19.606 -3.247 -1.835 1.00 0.00 H new ATOM 0 HA ALA A 23 18.018 -2.104 0.304 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.121 0.178 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.697 -0.357 0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.399 -0.340 -1.740 1.00 0.00 H new ATOM 325 N PRO A 24 16.291 -2.848 -1.230 1.00 0.00 N ATOM 326 CA PRO A 24 15.136 -3.212 -2.011 1.00 0.00 C ATOM 327 C PRO A 24 13.932 -2.335 -1.723 1.00 0.00 C ATOM 328 O PRO A 24 12.883 -2.813 -1.294 1.00 0.00 O ATOM 329 CB PRO A 24 14.907 -4.633 -1.516 1.00 0.00 C ATOM 330 CG PRO A 24 15.387 -4.637 -0.087 1.00 0.00 C ATOM 331 CD PRO A 24 16.166 -3.369 0.125 1.00 0.00 C ATOM 0 HA PRO A 24 15.281 -3.107 -3.086 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.854 -4.906 -1.578 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.460 -5.354 -2.119 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.544 -4.690 0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.012 -5.509 0.106 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.641 -2.674 0.780 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.139 -3.561 0.578 1.00 0.00 H new ATOM 339 N ILE A 25 14.106 -1.052 -1.970 1.00 0.00 N ATOM 340 CA ILE A 25 13.079 -0.069 -1.766 1.00 0.00 C ATOM 341 C ILE A 25 11.707 -0.553 -2.192 1.00 0.00 C ATOM 342 O ILE A 25 11.523 -1.721 -2.526 1.00 0.00 O ATOM 343 CB ILE A 25 13.475 1.184 -2.516 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.701 1.736 -1.844 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.363 2.209 -2.490 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.477 1.886 -0.365 1.00 0.00 C ATOM 0 H ILE A 25 14.981 -0.665 -2.323 1.00 0.00 H new ATOM 0 HA ILE A 25 12.996 0.135 -0.699 1.00 0.00 H new ATOM 0 HB ILE A 25 13.672 0.948 -3.562 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.548 1.074 -2.023 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.955 2.703 -2.278 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.676 3.099 -3.037 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.472 1.791 -2.957 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.140 2.477 -1.457 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.377 2.287 0.101 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.644 2.567 -0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.247 0.913 0.069 1.00 0.00 H new ATOM 358 N LEU A 26 10.721 0.332 -2.094 1.00 0.00 N ATOM 359 CA LEU A 26 9.358 -0.044 -2.370 1.00 0.00 C ATOM 360 C LEU A 26 8.502 1.056 -2.934 1.00 0.00 C ATOM 361 O LEU A 26 8.971 2.053 -3.475 1.00 0.00 O ATOM 362 CB LEU A 26 8.789 -0.466 -1.043 1.00 0.00 C ATOM 363 CG LEU A 26 9.877 -0.628 -0.007 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.381 -0.243 1.369 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.417 -2.047 -0.011 1.00 0.00 C ATOM 0 H LEU A 26 10.849 1.308 -1.826 1.00 0.00 H new ATOM 0 HA LEU A 26 9.360 -0.822 -3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.066 0.276 -0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.250 -1.407 -1.158 1.00 0.00 H new ATOM 0 HG LEU A 26 10.692 0.047 -0.268 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.185 -0.370 2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.060 0.798 1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.541 -0.880 1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.199 -2.141 0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.610 -2.744 0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.830 -2.276 -0.993 1.00 0.00 H new ATOM 377 N GLN A 27 7.221 0.819 -2.783 1.00 0.00 N ATOM 378 CA GLN A 27 6.190 1.736 -3.246 1.00 0.00 C ATOM 379 C GLN A 27 4.856 1.005 -3.340 1.00 0.00 C ATOM 380 O GLN A 27 4.587 0.293 -4.307 1.00 0.00 O ATOM 381 CB GLN A 27 6.594 2.347 -4.590 1.00 0.00 C ATOM 382 CG GLN A 27 5.438 2.577 -5.555 1.00 0.00 C ATOM 383 CD GLN A 27 5.631 1.853 -6.874 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.332 0.844 -6.945 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.010 2.368 -7.928 1.00 0.00 N ATOM 0 H GLN A 27 6.855 -0.020 -2.333 1.00 0.00 H new ATOM 0 HA GLN A 27 6.079 2.552 -2.532 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.092 3.299 -4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.324 1.693 -5.067 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.510 2.241 -5.092 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.332 3.646 -5.743 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.438 3.206 -7.824 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.104 1.925 -8.842 1.00 0.00 H new ATOM 394 N CYS A 28 4.040 1.170 -2.306 1.00 0.00 N ATOM 395 CA CYS A 28 2.742 0.513 -2.230 1.00 0.00 C ATOM 396 C CYS A 28 1.948 0.680 -3.523 1.00 0.00 C ATOM 397 O CYS A 28 1.386 1.744 -3.786 1.00 0.00 O ATOM 398 CB CYS A 28 1.930 1.042 -1.041 1.00 0.00 C ATOM 399 SG CYS A 28 1.800 -0.152 0.334 1.00 0.00 S ATOM 0 H CYS A 28 4.258 1.759 -1.502 1.00 0.00 H new ATOM 0 HA CYS A 28 2.928 -0.551 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.391 1.959 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.928 1.303 -1.382 1.00 0.00 H new ATOM 404 N MET A 29 1.901 -0.382 -4.324 1.00 0.00 N ATOM 405 CA MET A 29 1.169 -0.365 -5.586 1.00 0.00 C ATOM 406 C MET A 29 -0.005 -1.338 -5.535 1.00 0.00 C ATOM 407 O MET A 29 -0.393 -1.800 -4.461 1.00 0.00 O ATOM 408 CB MET A 29 2.101 -0.729 -6.747 1.00 0.00 C ATOM 409 CG MET A 29 2.242 0.369 -7.791 1.00 0.00 C ATOM 410 SD MET A 29 0.977 0.281 -9.075 1.00 0.00 S ATOM 411 CE MET A 29 1.922 -0.392 -10.440 1.00 0.00 C ATOM 0 H MET A 29 2.363 -1.268 -4.119 1.00 0.00 H new ATOM 0 HA MET A 29 0.783 0.642 -5.746 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.087 -0.966 -6.348 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.727 -1.631 -7.231 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.187 1.340 -7.300 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.227 0.301 -8.253 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.275 -0.505 -11.310 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.742 0.284 -10.683 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.325 -1.365 -10.159 1.00 0.00 H new ATOM 894 N VAL A 61 -1.761 4.144 2.307 1.00 0.00 N ATOM 895 CA VAL A 61 -0.858 5.233 2.653 1.00 0.00 C ATOM 896 C VAL A 61 0.195 4.764 3.648 1.00 0.00 C ATOM 897 O VAL A 61 0.149 5.124 4.824 1.00 0.00 O ATOM 898 CB VAL A 61 -1.617 6.431 3.251 1.00 0.00 C ATOM 899 CG1 VAL A 61 -0.660 7.579 3.535 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.735 6.875 2.320 1.00 0.00 C ATOM 0 HA VAL A 61 -0.374 5.551 1.730 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.066 6.120 4.194 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.213 8.418 3.957 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.100 7.252 4.244 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.181 7.891 2.607 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.260 7.723 2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -2.313 7.169 1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -3.434 6.052 2.173 1.00 0.00 H new ATOM 910 N ALA A 62 1.133 3.951 3.165 1.00 0.00 N ATOM 911 CA ALA A 62 2.202 3.411 4.001 1.00 0.00 C ATOM 912 C ALA A 62 2.085 3.888 5.442 1.00 0.00 C ATOM 913 O ALA A 62 2.436 5.023 5.763 1.00 0.00 O ATOM 914 CB ALA A 62 3.565 3.781 3.438 1.00 0.00 C ATOM 0 H ALA A 62 1.173 3.650 2.191 1.00 0.00 H new ATOM 0 HA ALA A 62 2.099 2.326 3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.346 3.369 4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.666 3.374 2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.661 4.866 3.402 1.00 0.00 H new ATOM 920 N LYS A 63 1.605 3.007 6.310 1.00 0.00 N ATOM 921 CA LYS A 63 1.463 3.328 7.717 1.00 0.00 C ATOM 922 C LYS A 63 2.795 3.797 8.255 1.00 0.00 C ATOM 923 O LYS A 63 2.874 4.732 9.052 1.00 0.00 O ATOM 924 CB LYS A 63 0.999 2.100 8.491 1.00 0.00 C ATOM 925 CG LYS A 63 0.398 2.434 9.843 1.00 0.00 C ATOM 926 CD LYS A 63 0.177 1.187 10.680 1.00 0.00 C ATOM 927 CE LYS A 63 -1.297 0.966 10.972 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.580 0.981 12.433 1.00 0.00 N ATOM 0 H LYS A 63 1.308 2.064 6.060 1.00 0.00 H new ATOM 0 HA LYS A 63 0.720 4.117 7.834 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.261 1.562 7.896 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.845 1.428 8.633 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.058 3.118 10.376 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.551 2.951 9.702 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.579 0.320 10.156 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.725 1.275 11.618 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.885 1.741 10.480 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.612 0.011 10.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.596 0.827 12.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.038 0.225 12.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.303 1.901 12.831 1.00 0.00 H new ATOM 942 N SER A 64 3.843 3.143 7.786 1.00 0.00 N ATOM 943 CA SER A 64 5.193 3.483 8.183 1.00 0.00 C ATOM 944 C SER A 64 6.121 3.377 6.986 1.00 0.00 C ATOM 945 O SER A 64 6.281 2.308 6.405 1.00 0.00 O ATOM 946 CB SER A 64 5.675 2.581 9.321 1.00 0.00 C ATOM 947 OG SER A 64 5.108 2.976 10.559 1.00 0.00 O ATOM 0 H SER A 64 3.781 2.368 7.125 1.00 0.00 H new ATOM 0 HA SER A 64 5.200 4.510 8.549 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.407 1.546 9.108 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.762 2.621 9.386 1.00 0.00 H new ATOM 0 HG SER A 64 4.406 3.641 10.400 1.00 0.00 H new ATOM 953 N TYR A 65 6.703 4.503 6.607 1.00 0.00 N ATOM 954 CA TYR A 65 7.590 4.553 5.456 1.00 0.00 C ATOM 955 C TYR A 65 9.037 4.714 5.855 1.00 0.00 C ATOM 956 O TYR A 65 9.352 5.160 6.959 1.00 0.00 O ATOM 957 CB TYR A 65 7.214 5.728 4.567 1.00 0.00 C ATOM 958 CG TYR A 65 6.739 6.940 5.335 1.00 0.00 C ATOM 959 CD1 TYR A 65 7.650 7.824 5.898 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.383 7.202 5.498 1.00 0.00 C ATOM 961 CE1 TYR A 65 7.225 8.935 6.601 1.00 0.00 C ATOM 962 CE2 TYR A 65 4.951 8.312 6.200 1.00 0.00 C ATOM 963 CZ TYR A 65 5.876 9.174 6.749 1.00 0.00 C ATOM 964 OH TYR A 65 5.451 10.280 7.449 1.00 0.00 O ATOM 0 H TYR A 65 6.577 5.397 7.081 1.00 0.00 H new ATOM 0 HA TYR A 65 7.477 3.606 4.928 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.077 6.007 3.963 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.430 5.415 3.877 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.708 7.640 5.785 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.656 6.528 5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.947 9.613 7.032 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.894 8.503 6.318 1.00 0.00 H new ATOM 0 HH TYR A 65 4.471 10.304 7.460 1.00 0.00 H new ATOM 974 N ASN A 66 9.913 4.398 4.918 1.00 0.00 N ATOM 975 CA ASN A 66 11.340 4.562 5.137 1.00 0.00 C ATOM 976 C ASN A 66 11.911 5.323 3.967 1.00 0.00 C ATOM 977 O ASN A 66 13.076 5.189 3.601 1.00 0.00 O ATOM 978 CB ASN A 66 12.036 3.223 5.313 1.00 0.00 C ATOM 979 CG ASN A 66 12.697 3.081 6.669 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.345 3.777 7.622 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.663 2.176 6.760 1.00 0.00 N ATOM 0 H ASN A 66 9.663 4.028 4.001 1.00 0.00 H new ATOM 0 HA ASN A 66 11.505 5.119 6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.310 2.421 5.182 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.788 3.104 4.533 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.147 2.034 7.646 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.921 1.622 5.944 1.00 0.00 H new ATOM 988 N ARG A 67 11.030 6.121 3.406 1.00 0.00 N ATOM 989 CA ARG A 67 11.320 6.967 2.257 1.00 0.00 C ATOM 990 C ARG A 67 12.811 7.036 1.971 1.00 0.00 C ATOM 991 O ARG A 67 13.597 7.537 2.773 1.00 0.00 O ATOM 992 CB ARG A 67 10.763 8.365 2.496 1.00 0.00 C ATOM 993 CG ARG A 67 10.999 8.847 3.906 1.00 0.00 C ATOM 994 CD ARG A 67 10.870 10.357 4.007 1.00 0.00 C ATOM 995 NE ARG A 67 10.003 10.761 5.111 1.00 0.00 N ATOM 996 CZ ARG A 67 9.042 11.676 5.004 1.00 0.00 C ATOM 997 NH1 ARG A 67 8.817 12.284 3.846 1.00 0.00 N ATOM 998 NH2 ARG A 67 8.307 11.986 6.063 1.00 0.00 N ATOM 0 H ARG A 67 10.070 6.206 3.739 1.00 0.00 H new ATOM 0 HA ARG A 67 10.840 6.527 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 67 11.224 9.061 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 67 9.693 8.367 2.289 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.283 8.374 4.578 1.00 0.00 H new ATOM 0 HG3 ARG A 67 11.993 8.543 4.234 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.858 10.797 4.143 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.472 10.750 3.071 1.00 0.00 H new ATOM 0 HE ARG A 67 10.142 10.315 6.018 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.382 12.051 3.030 1.00 0.00 H new ATOM 0 HH12 ARG A 67 8.079 12.984 3.772 1.00 0.00 H new ATOM 0 HH21 ARG A 67 8.479 11.524 6.956 1.00 0.00 H new ATOM 0 HH22 ARG A 67 7.570 12.687 5.985 1.00 0.00 H new ATOM 1012 N VAL A 68 13.178 6.523 0.812 1.00 0.00 N ATOM 1013 CA VAL A 68 14.565 6.505 0.371 1.00 0.00 C ATOM 1014 C VAL A 68 14.725 7.269 -0.928 1.00 0.00 C ATOM 1015 O VAL A 68 15.331 6.778 -1.878 1.00 0.00 O ATOM 1016 CB VAL A 68 15.070 5.065 0.160 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.691 4.183 1.338 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.521 4.486 -1.139 1.00 0.00 C ATOM 0 H VAL A 68 12.525 6.106 0.148 1.00 0.00 H new ATOM 0 HA VAL A 68 15.155 6.980 1.155 1.00 0.00 H new ATOM 0 HB VAL A 68 16.157 5.095 0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.058 3.171 1.167 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.137 4.582 2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.606 4.163 1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.890 3.469 -1.268 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.432 4.475 -1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.848 5.100 -1.978 1.00 0.00 H new ATOM 1028 N THR A 69 14.163 8.466 -0.967 1.00 0.00 N ATOM 1029 CA THR A 69 14.223 9.298 -2.160 1.00 0.00 C ATOM 1030 C THR A 69 15.261 8.773 -3.142 1.00 0.00 C ATOM 1031 O THR A 69 16.449 8.699 -2.831 1.00 0.00 O ATOM 1032 CB THR A 69 14.543 10.746 -1.814 1.00 0.00 C ATOM 1033 OG1 THR A 69 13.416 11.394 -1.251 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.981 11.538 -3.026 1.00 0.00 C ATOM 0 H THR A 69 13.659 8.885 -0.185 1.00 0.00 H new ATOM 0 HA THR A 69 13.238 9.258 -2.625 1.00 0.00 H new ATOM 0 HB THR A 69 15.360 10.712 -1.094 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.646 12.322 -1.036 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.198 12.564 -2.731 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.876 11.086 -3.452 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.184 11.535 -3.770 1.00 0.00 H new ATOM 1042 N VAL A 70 14.794 8.410 -4.323 1.00 0.00 N ATOM 1043 CA VAL A 70 15.667 7.884 -5.365 1.00 0.00 C ATOM 1044 C VAL A 70 15.868 8.880 -6.481 1.00 0.00 C ATOM 1045 O VAL A 70 15.613 10.076 -6.337 1.00 0.00 O ATOM 1046 CB VAL A 70 15.106 6.604 -6.003 1.00 0.00 C ATOM 1047 CG1 VAL A 70 16.158 5.506 -6.031 1.00 0.00 C ATOM 1048 CG2 VAL A 70 13.851 6.140 -5.284 1.00 0.00 C ATOM 0 H VAL A 70 13.811 8.469 -4.588 1.00 0.00 H new ATOM 0 HA VAL A 70 16.612 7.671 -4.865 1.00 0.00 H new ATOM 0 HB VAL A 70 14.833 6.834 -7.033 1.00 0.00 H new ATOM 0 HG11 VAL A 70 15.737 4.610 -6.487 1.00 0.00 H new ATOM 0 HG12 VAL A 70 17.017 5.840 -6.613 1.00 0.00 H new ATOM 0 HG13 VAL A 70 16.475 5.280 -5.013 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.475 5.232 -5.757 1.00 0.00 H new ATOM 0 HG22 VAL A 70 14.085 5.935 -4.239 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.091 6.919 -5.339 1.00 0.00 H new ATOM 1058 N MET A 71 16.330 8.354 -7.600 1.00 0.00 N ATOM 1059 CA MET A 71 16.583 9.156 -8.779 1.00 0.00 C ATOM 1060 C MET A 71 15.596 10.311 -8.873 1.00 0.00 C ATOM 1061 O MET A 71 14.470 10.221 -8.385 1.00 0.00 O ATOM 1062 CB MET A 71 16.510 8.295 -10.041 1.00 0.00 C ATOM 1063 CG MET A 71 15.936 6.907 -9.803 1.00 0.00 C ATOM 1064 SD MET A 71 17.216 5.669 -9.521 1.00 0.00 S ATOM 1065 CE MET A 71 17.849 5.456 -11.181 1.00 0.00 C ATOM 0 H MET A 71 16.539 7.362 -7.716 1.00 0.00 H new ATOM 0 HA MET A 71 17.588 9.569 -8.695 1.00 0.00 H new ATOM 0 HB2 MET A 71 15.900 8.808 -10.785 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.511 8.197 -10.462 1.00 0.00 H new ATOM 0 HG2 MET A 71 15.268 6.936 -8.942 1.00 0.00 H new ATOM 0 HG3 MET A 71 15.335 6.614 -10.664 1.00 0.00 H new ATOM 0 HE1 MET A 71 18.450 4.548 -11.227 1.00 0.00 H new ATOM 0 HE2 MET A 71 17.017 5.376 -11.880 1.00 0.00 H new ATOM 0 HE3 MET A 71 18.466 6.314 -11.448 1.00 0.00 H new ATOM 1075 N GLY A 72 16.027 11.401 -9.497 1.00 0.00 N ATOM 1076 CA GLY A 72 15.168 12.560 -9.634 1.00 0.00 C ATOM 1077 C GLY A 72 14.508 12.940 -8.324 1.00 0.00 C ATOM 1078 O GLY A 72 13.500 13.647 -8.309 1.00 0.00 O ATOM 0 H GLY A 72 16.954 11.502 -9.910 1.00 0.00 H new ATOM 0 HA2 GLY A 72 15.753 13.403 -10.002 1.00 0.00 H new ATOM 0 HA3 GLY A 72 14.400 12.355 -10.380 1.00 0.00 H new ATOM 1082 N GLY A 73 15.079 12.463 -7.221 1.00 0.00 N ATOM 1083 CA GLY A 73 14.530 12.761 -5.912 1.00 0.00 C ATOM 1084 C GLY A 73 13.217 12.047 -5.663 1.00 0.00 C ATOM 1085 O GLY A 73 12.359 12.548 -4.935 1.00 0.00 O ATOM 0 H GLY A 73 15.913 11.875 -7.212 1.00 0.00 H new ATOM 0 HA2 GLY A 73 15.249 12.473 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 73 14.379 13.837 -5.820 1.00 0.00 H new ATOM 1089 N PHE A 74 13.061 10.875 -6.270 1.00 0.00 N ATOM 1090 CA PHE A 74 11.844 10.086 -6.115 1.00 0.00 C ATOM 1091 C PHE A 74 11.502 9.894 -4.645 1.00 0.00 C ATOM 1092 O PHE A 74 12.153 10.459 -3.768 1.00 0.00 O ATOM 1093 CB PHE A 74 11.997 8.725 -6.799 1.00 0.00 C ATOM 1094 CG PHE A 74 11.826 8.790 -8.291 1.00 0.00 C ATOM 1095 CD1 PHE A 74 11.938 10.000 -8.958 1.00 0.00 C ATOM 1096 CD2 PHE A 74 11.549 7.647 -9.027 1.00 0.00 C ATOM 1097 CE1 PHE A 74 11.780 10.069 -10.329 1.00 0.00 C ATOM 1098 CE2 PHE A 74 11.390 7.711 -10.399 1.00 0.00 C ATOM 1099 CZ PHE A 74 11.504 8.924 -11.050 1.00 0.00 C ATOM 0 H PHE A 74 13.764 10.450 -6.875 1.00 0.00 H new ATOM 0 HA PHE A 74 11.028 10.631 -6.590 1.00 0.00 H new ATOM 0 HB2 PHE A 74 12.982 8.319 -6.570 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.263 8.033 -6.385 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.151 10.899 -8.399 1.00 0.00 H new ATOM 0 HD2 PHE A 74 11.457 6.697 -8.523 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.872 11.018 -10.836 1.00 0.00 H new ATOM 0 HE2 PHE A 74 11.177 6.814 -10.961 1.00 0.00 H new ATOM 0 HZ PHE A 74 11.377 8.977 -12.121 1.00 0.00 H new ATOM 1109 N LYS A 75 10.474 9.099 -4.384 1.00 0.00 N ATOM 1110 CA LYS A 75 10.045 8.835 -3.016 1.00 0.00 C ATOM 1111 C LYS A 75 9.229 7.547 -2.930 1.00 0.00 C ATOM 1112 O LYS A 75 8.190 7.408 -3.577 1.00 0.00 O ATOM 1113 CB LYS A 75 9.233 10.013 -2.477 1.00 0.00 C ATOM 1114 CG LYS A 75 10.082 11.041 -1.746 1.00 0.00 C ATOM 1115 CD LYS A 75 9.263 11.838 -0.747 1.00 0.00 C ATOM 1116 CE LYS A 75 8.135 12.592 -1.429 1.00 0.00 C ATOM 1117 NZ LYS A 75 6.823 12.344 -0.770 1.00 0.00 N ATOM 0 H LYS A 75 9.922 8.626 -5.099 1.00 0.00 H new ATOM 0 HA LYS A 75 10.938 8.710 -2.403 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.717 10.500 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.466 9.638 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.898 10.537 -1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.535 11.720 -2.469 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.850 11.166 0.005 1.00 0.00 H new ATOM 0 HD3 LYS A 75 9.910 12.543 -0.224 1.00 0.00 H new ATOM 0 HE2 LYS A 75 8.352 13.660 -1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 75 8.078 12.292 -2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.080 12.876 -1.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 6.603 11.328 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.869 12.654 0.222 1.00 0.00 H new ATOM 1131 N VAL A 76 9.716 6.611 -2.122 1.00 0.00 N ATOM 1132 CA VAL A 76 9.053 5.321 -1.929 1.00 0.00 C ATOM 1133 C VAL A 76 8.648 5.153 -0.509 1.00 0.00 C ATOM 1134 O VAL A 76 8.317 4.050 -0.072 1.00 0.00 O ATOM 1135 CB VAL A 76 10.009 4.158 -2.259 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.320 4.140 -3.741 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.278 4.358 -1.443 1.00 0.00 C ATOM 0 H VAL A 76 10.576 6.721 -1.584 1.00 0.00 H new ATOM 0 HA VAL A 76 8.186 5.306 -2.589 1.00 0.00 H new ATOM 0 HB VAL A 76 9.550 3.201 -2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.996 3.314 -3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.396 4.013 -4.305 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.792 5.081 -4.025 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.978 3.549 -1.654 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.735 5.311 -1.708 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.032 4.357 -0.381 1.00 0.00 H new ATOM 1147 N GLU A 77 8.722 6.239 0.217 1.00 0.00 N ATOM 1148 CA GLU A 77 8.416 6.198 1.636 1.00 0.00 C ATOM 1149 C GLU A 77 8.747 4.795 2.086 1.00 0.00 C ATOM 1150 O GLU A 77 7.998 4.162 2.823 1.00 0.00 O ATOM 1151 CB GLU A 77 6.942 6.521 1.890 1.00 0.00 C ATOM 1152 CG GLU A 77 6.179 6.924 0.640 1.00 0.00 C ATOM 1153 CD GLU A 77 6.137 8.426 0.443 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.873 9.138 1.158 1.00 0.00 O ATOM 1155 OE2 GLU A 77 5.368 8.890 -0.425 1.00 0.00 O ATOM 0 H GLU A 77 8.988 7.157 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 77 8.991 6.941 2.189 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.460 5.650 2.334 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.877 7.328 2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.643 6.460 -0.230 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.161 6.540 0.701 1.00 0.00 H new ATOM 1162 N ASN A 78 9.861 4.305 1.531 1.00 0.00 N ATOM 1163 CA ASN A 78 10.305 2.942 1.738 1.00 0.00 C ATOM 1164 C ASN A 78 9.333 2.257 2.655 1.00 0.00 C ATOM 1165 O ASN A 78 9.614 1.981 3.819 1.00 0.00 O ATOM 1166 CB ASN A 78 11.723 2.836 2.259 1.00 0.00 C ATOM 1167 CG ASN A 78 12.185 1.408 2.130 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.153 0.834 1.042 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.611 0.823 3.229 1.00 0.00 N ATOM 0 H ASN A 78 10.474 4.852 0.926 1.00 0.00 H new ATOM 0 HA ASN A 78 10.326 2.446 0.768 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.382 3.498 1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.767 3.154 3.301 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.932 -0.145 3.200 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.620 1.337 4.110 1.00 0.00 H new ATOM 1174 N HIS A 79 8.154 2.061 2.107 1.00 0.00 N ATOM 1175 CA HIS A 79 7.046 1.490 2.824 1.00 0.00 C ATOM 1176 C HIS A 79 7.427 0.361 3.749 1.00 0.00 C ATOM 1177 O HIS A 79 7.912 -0.691 3.341 1.00 0.00 O ATOM 1178 CB HIS A 79 5.961 1.071 1.852 1.00 0.00 C ATOM 1179 CG HIS A 79 5.423 2.254 1.147 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.406 2.226 0.238 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.826 3.536 1.234 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.225 3.478 -0.206 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.063 4.316 0.373 1.00 0.00 N ATOM 0 H HIS A 79 7.940 2.298 1.138 1.00 0.00 H new ATOM 0 HA HIS A 79 6.663 2.272 3.480 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.364 0.360 1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.160 0.562 2.387 1.00 0.00 H new ATOM 0 HD1 HIS A 79 3.879 1.402 -0.051 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.617 3.901 1.872 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.488 3.763 -0.942 1.00 0.00 H new ATOM 1191 N THR A 80 7.168 0.612 5.012 1.00 0.00 N ATOM 1192 CA THR A 80 7.431 -0.346 6.067 1.00 0.00 C ATOM 1193 C THR A 80 6.109 -0.890 6.602 1.00 0.00 C ATOM 1194 O THR A 80 6.065 -1.932 7.256 1.00 0.00 O ATOM 1195 CB THR A 80 8.238 0.326 7.175 1.00 0.00 C ATOM 1196 OG1 THR A 80 7.379 0.873 8.158 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.118 1.442 6.653 1.00 0.00 C ATOM 0 H THR A 80 6.767 1.490 5.340 1.00 0.00 H new ATOM 0 HA THR A 80 8.013 -1.181 5.677 1.00 0.00 H new ATOM 0 HB THR A 80 8.869 -0.452 7.603 1.00 0.00 H new ATOM 0 HG1 THR A 80 7.758 0.715 9.048 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.671 1.887 7.481 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.820 1.040 5.922 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.498 2.203 6.180 1.00 0.00 H new ATOM 1205 N ALA A 81 5.029 -0.169 6.292 1.00 0.00 N ATOM 1206 CA ALA A 81 3.691 -0.550 6.701 1.00 0.00 C ATOM 1207 C ALA A 81 2.679 0.212 5.854 1.00 0.00 C ATOM 1208 O ALA A 81 2.854 1.401 5.610 1.00 0.00 O ATOM 1209 CB ALA A 81 3.481 -0.257 8.178 1.00 0.00 C ATOM 0 H ALA A 81 5.066 0.694 5.750 1.00 0.00 H new ATOM 0 HA ALA A 81 3.556 -1.621 6.551 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.471 -0.549 8.467 1.00 0.00 H new ATOM 0 HB2 ALA A 81 4.205 -0.820 8.767 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.616 0.809 8.360 1.00 0.00 H new ATOM 1215 N CYS A 82 1.635 -0.469 5.396 1.00 0.00 N ATOM 1216 CA CYS A 82 0.616 0.173 4.569 1.00 0.00 C ATOM 1217 C CYS A 82 -0.772 -0.039 5.165 1.00 0.00 C ATOM 1218 O CYS A 82 -1.078 -1.115 5.678 1.00 0.00 O ATOM 1219 CB CYS A 82 0.663 -0.370 3.137 1.00 0.00 C ATOM 1220 SG CYS A 82 0.971 0.899 1.861 1.00 0.00 S ATOM 0 H CYS A 82 1.471 -1.459 5.581 1.00 0.00 H new ATOM 0 HA CYS A 82 0.824 1.243 4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.443 -1.128 3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.282 -0.866 2.918 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.610 0.993 5.099 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.962 0.908 5.640 1.00 0.00 C ATOM 1227 C HIS A 83 -3.985 1.530 4.691 1.00 0.00 C ATOM 1228 O HIS A 83 -3.977 2.738 4.454 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.033 1.592 7.008 1.00 0.00 C ATOM 1230 CG HIS A 83 -2.588 3.021 6.996 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -3.241 4.017 7.690 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -1.544 3.621 6.374 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -2.620 5.167 7.495 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -1.587 4.954 6.702 1.00 0.00 N ATOM 0 H HIS A 83 -1.377 1.893 4.678 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.206 -0.148 5.754 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.059 1.544 7.374 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.416 1.036 7.714 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.814 3.141 5.739 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.909 6.120 7.914 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -0.927 5.664 6.384 1.00 0.00 H new