USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 497 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 ASN : amide:sc= 0.367 K(o=0.37,f=-0.94) USER MOD Set 1.2: A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 152:sc= 1.27 (180deg=1.14) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.55 K(o=-0.55,f=-4.1!) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0742 USER MOD Single : A 36 THR OG1 : rot 105:sc= 1.27 USER MOD Single : A 37 GLN : amide:sc= -0.0371 X(o=-0.037,f=-0.5) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.468 K(o=-0.47,f=-5!) USER MOD Single : A 55 MET CE :methyl 157:sc= -0.147 (180deg=-1.26) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0875 USER MOD Single : A 60 MET CE :methyl -110:sc= -0.725 (180deg=-4.7!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.00532 USER MOD Single : A 73 SER OG : rot -97:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.912 6.803 -3.972 1.00 0.00 N ATOM 153 CA TYR A 13 -5.926 5.905 -3.370 1.00 0.00 C ATOM 154 C TYR A 13 -6.253 5.799 -1.872 1.00 0.00 C ATOM 155 O TYR A 13 -6.759 6.753 -1.264 1.00 0.00 O ATOM 156 CB TYR A 13 -4.488 6.373 -3.662 1.00 0.00 C ATOM 157 CG TYR A 13 -3.839 5.731 -4.887 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.555 5.648 -6.103 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.537 5.179 -4.794 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.986 4.997 -7.212 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.962 4.523 -5.901 1.00 0.00 C ATOM 162 CZ TYR A 13 -2.696 4.424 -7.109 1.00 0.00 C ATOM 163 OH TYR A 13 -2.172 3.814 -8.204 1.00 0.00 O ATOM 0 HA TYR A 13 -5.981 4.909 -3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.494 7.455 -3.797 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.869 6.164 -2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.540 6.085 -6.180 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.983 5.261 -3.871 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.533 4.934 -8.141 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.971 4.100 -5.829 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.281 3.467 -7.990 1.00 0.00 H new ATOM 173 N ASP A 14 -6.007 4.627 -1.297 1.00 0.00 N ATOM 174 CA ASP A 14 -6.726 4.077 -0.149 1.00 0.00 C ATOM 175 C ASP A 14 -5.905 4.273 1.123 1.00 0.00 C ATOM 176 O ASP A 14 -4.953 3.530 1.375 1.00 0.00 O ATOM 177 CB ASP A 14 -7.006 2.580 -0.389 1.00 0.00 C ATOM 178 CG ASP A 14 -7.987 2.325 -1.529 1.00 0.00 C ATOM 179 OD1 ASP A 14 -9.002 3.042 -1.608 1.00 0.00 O ATOM 180 OD2 ASP A 14 -7.776 1.407 -2.357 1.00 0.00 O ATOM 0 H ASP A 14 -5.270 4.006 -1.631 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.675 4.599 -0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.066 2.072 -0.607 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.401 2.140 0.527 1.00 0.00 H new ATOM 185 N LYS A 15 -6.211 5.305 1.916 1.00 0.00 N ATOM 186 CA LYS A 15 -5.254 5.735 2.938 1.00 0.00 C ATOM 187 C LYS A 15 -5.428 5.045 4.268 1.00 0.00 C ATOM 188 O LYS A 15 -4.436 4.952 4.991 1.00 0.00 O ATOM 189 CB LYS A 15 -5.236 7.261 3.095 1.00 0.00 C ATOM 190 CG LYS A 15 -4.867 7.870 1.738 1.00 0.00 C ATOM 191 CD LYS A 15 -4.249 9.279 1.791 1.00 0.00 C ATOM 192 CE LYS A 15 -5.249 10.327 1.302 1.00 0.00 C ATOM 193 NZ LYS A 15 -4.590 11.504 0.705 1.00 0.00 N ATOM 0 H LYS A 15 -7.079 5.840 1.875 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.278 5.421 2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.211 7.622 3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.514 7.558 3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.165 7.203 1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.764 7.909 1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.943 9.509 2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.351 9.311 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.913 9.874 0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.871 10.648 2.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.312 12.183 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.976 11.955 1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.017 11.205 -0.110 1.00 0.00 H new ATOM 207 N GLU A 16 -6.630 4.585 4.603 1.00 0.00 N ATOM 208 CA GLU A 16 -6.947 4.133 5.960 1.00 0.00 C ATOM 209 C GLU A 16 -7.508 2.715 5.943 1.00 0.00 C ATOM 210 O GLU A 16 -7.200 1.936 6.846 1.00 0.00 O ATOM 211 CB GLU A 16 -7.898 5.126 6.645 1.00 0.00 C ATOM 212 CG GLU A 16 -7.262 6.517 6.808 1.00 0.00 C ATOM 213 CD GLU A 16 -8.289 7.539 7.296 1.00 0.00 C ATOM 214 OE1 GLU A 16 -8.750 7.451 8.466 1.00 0.00 O ATOM 215 OE2 GLU A 16 -8.635 8.442 6.506 1.00 0.00 O ATOM 0 H GLU A 16 -7.409 4.514 3.949 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.028 4.103 6.546 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.814 5.213 6.060 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.181 4.740 7.624 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.435 6.461 7.516 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.844 6.843 5.855 1.00 0.00 H new ATOM 222 N LYS A 17 -8.275 2.340 4.913 1.00 0.00 N ATOM 223 CA LYS A 17 -8.650 0.945 4.706 1.00 0.00 C ATOM 224 C LYS A 17 -7.406 0.136 4.373 1.00 0.00 C ATOM 225 O LYS A 17 -6.402 0.684 3.908 1.00 0.00 O ATOM 226 CB LYS A 17 -9.751 0.817 3.642 1.00 0.00 C ATOM 227 CG LYS A 17 -9.197 0.650 2.228 1.00 0.00 C ATOM 228 CD LYS A 17 -10.213 0.944 1.125 1.00 0.00 C ATOM 229 CE LYS A 17 -10.635 2.414 1.186 1.00 0.00 C ATOM 230 NZ LYS A 17 -11.216 2.886 -0.082 1.00 0.00 N ATOM 0 H LYS A 17 -8.645 2.984 4.214 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.077 0.539 5.623 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.383 -0.038 3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.386 1.702 3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.340 1.311 2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.832 -0.370 2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.780 0.721 0.150 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.085 0.301 1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.362 2.547 1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.769 3.027 1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.888 3.656 0.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.458 3.235 -0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.713 2.101 -0.550 1.00 0.00 H new ATOM 244 N LEU A 18 -7.496 -1.176 4.539 1.00 0.00 N ATOM 245 CA LEU A 18 -6.383 -2.078 4.339 1.00 0.00 C ATOM 246 C LEU A 18 -6.572 -2.693 2.964 1.00 0.00 C ATOM 247 O LEU A 18 -7.378 -3.606 2.791 1.00 0.00 O ATOM 248 CB LEU A 18 -6.333 -3.100 5.490 1.00 0.00 C ATOM 249 CG LEU A 18 -6.466 -2.490 6.901 1.00 0.00 C ATOM 250 CD1 LEU A 18 -6.208 -3.548 7.970 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.500 -1.338 7.165 1.00 0.00 C ATOM 0 H LEU A 18 -8.357 -1.645 4.820 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.415 -1.578 4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.132 -3.827 5.347 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.391 -3.646 5.432 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.485 -2.107 6.948 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.306 -3.098 8.958 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.932 -4.356 7.865 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.201 -3.947 7.852 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.652 -0.960 8.176 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.474 -1.692 7.060 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.683 -0.538 6.447 1.00 0.00 H new ATOM 263 N ASN A 19 -5.878 -2.141 1.968 1.00 0.00 N ATOM 264 CA ASN A 19 -6.076 -2.484 0.557 1.00 0.00 C ATOM 265 C ASN A 19 -4.774 -2.827 -0.160 1.00 0.00 C ATOM 266 O ASN A 19 -4.795 -3.040 -1.371 1.00 0.00 O ATOM 267 CB ASN A 19 -6.853 -1.367 -0.182 1.00 0.00 C ATOM 268 CG ASN A 19 -8.169 -1.874 -0.776 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.827 -2.746 -0.219 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.644 -1.294 -1.864 1.00 0.00 N ATOM 0 H ASN A 19 -5.156 -1.437 2.118 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.680 -3.391 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.059 -0.551 0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.230 -0.959 -0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.552 -1.572 -2.235 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.102 -0.568 -2.333 1.00 0.00 H new ATOM 277 N TRP A 20 -3.653 -2.904 0.562 1.00 0.00 N ATOM 278 CA TRP A 20 -2.350 -3.215 -0.002 1.00 0.00 C ATOM 279 C TRP A 20 -1.744 -4.404 0.714 1.00 0.00 C ATOM 280 O TRP A 20 -1.881 -4.536 1.929 1.00 0.00 O ATOM 281 CB TRP A 20 -1.439 -2.001 0.131 1.00 0.00 C ATOM 282 CG TRP A 20 -1.880 -0.835 -0.680 1.00 0.00 C ATOM 283 CD1 TRP A 20 -2.821 0.074 -0.337 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.439 -0.492 -2.021 1.00 0.00 C ATOM 285 NE1 TRP A 20 -2.976 0.964 -1.385 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.101 0.700 -2.424 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.545 -1.087 -2.933 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -1.813 1.325 -3.650 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.291 -0.502 -4.186 1.00 0.00 C ATOM 290 CH2 TRP A 20 -0.905 0.714 -4.533 1.00 0.00 C ATOM 0 H TRP A 20 -3.632 -2.749 1.570 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.463 -3.466 -1.057 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.391 -1.706 1.179 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.429 -2.280 -0.169 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.361 0.101 0.598 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.655 1.725 -1.391 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.047 -2.007 -2.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.283 2.262 -3.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.377 -0.987 -4.883 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.679 1.180 -5.480 1.00 0.00 H new ATOM 301 N LEU A 21 -1.024 -5.225 -0.035 1.00 0.00 N ATOM 302 CA LEU A 21 -0.332 -6.426 0.389 1.00 0.00 C ATOM 303 C LEU A 21 1.145 -6.250 0.037 1.00 0.00 C ATOM 304 O LEU A 21 1.495 -5.473 -0.859 1.00 0.00 O ATOM 305 CB LEU A 21 -0.909 -7.632 -0.379 1.00 0.00 C ATOM 306 CG LEU A 21 -2.402 -7.924 -0.124 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.916 -8.904 -1.183 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.641 -8.507 1.272 1.00 0.00 C ATOM 0 H LEU A 21 -0.901 -5.052 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.452 -6.595 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.766 -7.464 -1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.332 -8.519 -0.116 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.943 -6.980 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.971 -9.112 -1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.795 -8.466 -2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.348 -9.833 -1.125 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.705 -8.698 1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.089 -9.441 1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.299 -7.798 2.026 1.00 0.00 H new ATOM 320 N TYR A 22 2.017 -7.007 0.699 1.00 0.00 N ATOM 321 CA TYR A 22 3.416 -7.122 0.312 1.00 0.00 C ATOM 322 C TYR A 22 3.903 -8.524 0.657 1.00 0.00 C ATOM 323 O TYR A 22 3.317 -9.179 1.516 1.00 0.00 O ATOM 324 CB TYR A 22 4.257 -6.043 1.012 1.00 0.00 C ATOM 325 CG TYR A 22 4.548 -6.269 2.485 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.616 -7.104 2.863 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.810 -5.584 3.472 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.905 -7.313 4.221 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.123 -5.766 4.835 1.00 0.00 C ATOM 330 CZ TYR A 22 5.147 -6.664 5.217 1.00 0.00 C ATOM 331 OH TYR A 22 5.436 -6.879 6.530 1.00 0.00 O ATOM 0 H TYR A 22 1.770 -7.558 1.521 1.00 0.00 H new ATOM 0 HA TYR A 22 3.522 -6.965 -0.761 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.207 -5.954 0.485 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.744 -5.087 0.907 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.216 -7.586 2.105 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.007 -4.921 3.185 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.711 -7.974 4.504 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.579 -5.218 5.590 1.00 0.00 H new ATOM 0 HH TYR A 22 4.823 -6.358 7.089 1.00 0.00 H new ATOM 341 N LYS A 23 4.982 -8.986 0.022 1.00 0.00 N ATOM 342 CA LYS A 23 5.653 -10.229 0.379 1.00 0.00 C ATOM 343 C LYS A 23 6.919 -9.916 1.164 1.00 0.00 C ATOM 344 O LYS A 23 7.785 -9.201 0.650 1.00 0.00 O ATOM 345 CB LYS A 23 6.019 -11.044 -0.868 1.00 0.00 C ATOM 346 CG LYS A 23 5.930 -12.535 -0.521 1.00 0.00 C ATOM 347 CD LYS A 23 7.071 -13.341 -1.127 1.00 0.00 C ATOM 348 CE LYS A 23 6.768 -13.785 -2.546 1.00 0.00 C ATOM 349 NZ LYS A 23 7.996 -13.879 -3.353 1.00 0.00 N ATOM 0 H LYS A 23 5.416 -8.499 -0.762 1.00 0.00 H new ATOM 0 HA LYS A 23 4.969 -10.821 0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.342 -10.805 -1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.026 -10.793 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.940 -12.654 0.562 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.979 -12.932 -0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.981 -12.740 -1.122 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.264 -14.217 -0.507 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.268 -14.753 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.079 -13.080 -3.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.755 -14.185 -4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.459 -12.948 -3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.643 -14.570 -2.922 1.00 0.00 H new ATOM 363 N ASP A 24 7.049 -10.439 2.379 1.00 0.00 N ATOM 364 CA ASP A 24 8.283 -10.278 3.154 1.00 0.00 C ATOM 365 C ASP A 24 9.317 -11.325 2.686 1.00 0.00 C ATOM 366 O ASP A 24 8.961 -12.308 2.019 1.00 0.00 O ATOM 367 CB ASP A 24 7.990 -10.400 4.667 1.00 0.00 C ATOM 368 CG ASP A 24 8.615 -9.307 5.552 1.00 0.00 C ATOM 369 OD1 ASP A 24 9.127 -8.289 5.060 1.00 0.00 O ATOM 370 OD2 ASP A 24 8.525 -9.477 6.795 1.00 0.00 O ATOM 0 H ASP A 24 6.321 -10.976 2.850 1.00 0.00 H new ATOM 0 HA ASP A 24 8.698 -9.284 2.985 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.910 -10.388 4.813 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.347 -11.371 5.012 1.00 0.00 H new ATOM 375 N PRO A 25 10.605 -11.180 3.048 1.00 0.00 N ATOM 376 CA PRO A 25 11.662 -12.155 2.763 1.00 0.00 C ATOM 377 C PRO A 25 11.320 -13.573 3.235 1.00 0.00 C ATOM 378 O PRO A 25 11.712 -14.552 2.595 1.00 0.00 O ATOM 379 CB PRO A 25 12.898 -11.636 3.500 1.00 0.00 C ATOM 380 CG PRO A 25 12.650 -10.144 3.689 1.00 0.00 C ATOM 381 CD PRO A 25 11.136 -10.069 3.813 1.00 0.00 C ATOM 0 HA PRO A 25 11.811 -12.242 1.687 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.026 -12.139 4.459 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.805 -11.815 2.923 1.00 0.00 H new ATOM 0 HG2 PRO A 25 13.149 -9.760 4.579 1.00 0.00 H new ATOM 0 HG3 PRO A 25 13.016 -9.562 2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.829 -10.134 4.857 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.762 -9.120 3.429 1.00 0.00 H new ATOM 389 N GLN A 26 10.517 -13.685 4.298 1.00 0.00 N ATOM 390 CA GLN A 26 10.084 -14.952 4.871 1.00 0.00 C ATOM 391 C GLN A 26 9.215 -15.747 3.889 1.00 0.00 C ATOM 392 O GLN A 26 8.966 -16.930 4.123 1.00 0.00 O ATOM 393 CB GLN A 26 9.240 -14.666 6.120 1.00 0.00 C ATOM 394 CG GLN A 26 10.007 -14.049 7.291 1.00 0.00 C ATOM 395 CD GLN A 26 9.064 -13.215 8.148 1.00 0.00 C ATOM 396 OE1 GLN A 26 8.091 -13.729 8.702 1.00 0.00 O ATOM 397 NE2 GLN A 26 9.314 -11.918 8.247 1.00 0.00 N ATOM 0 H GLN A 26 10.144 -12.874 4.792 1.00 0.00 H new ATOM 0 HA GLN A 26 10.973 -15.536 5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.426 -13.995 5.844 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.785 -15.598 6.454 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.461 -14.835 7.894 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.819 -13.426 6.917 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.127 -11.518 7.778 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.694 -11.319 8.792 1.00 0.00 H new ATOM 406 N GLY A 27 8.742 -15.112 2.812 1.00 0.00 N ATOM 407 CA GLY A 27 7.929 -15.692 1.752 1.00 0.00 C ATOM 408 C GLY A 27 6.435 -15.451 1.956 1.00 0.00 C ATOM 409 O GLY A 27 5.648 -15.690 1.041 1.00 0.00 O ATOM 0 H GLY A 27 8.930 -14.122 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.233 -15.270 0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.116 -16.765 1.702 1.00 0.00 H new ATOM 413 N LEU A 28 6.042 -14.964 3.136 1.00 0.00 N ATOM 414 CA LEU A 28 4.656 -14.696 3.474 1.00 0.00 C ATOM 415 C LEU A 28 4.214 -13.445 2.737 1.00 0.00 C ATOM 416 O LEU A 28 4.853 -12.398 2.879 1.00 0.00 O ATOM 417 CB LEU A 28 4.481 -14.448 4.986 1.00 0.00 C ATOM 418 CG LEU A 28 4.583 -15.663 5.925 1.00 0.00 C ATOM 419 CD1 LEU A 28 3.704 -16.827 5.469 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.013 -16.136 6.145 1.00 0.00 C ATOM 0 H LEU A 28 6.693 -14.744 3.889 1.00 0.00 H new ATOM 0 HA LEU A 28 4.060 -15.563 3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.231 -13.720 5.296 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.506 -13.986 5.140 1.00 0.00 H new ATOM 0 HG LEU A 28 4.209 -15.308 6.885 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.812 -17.659 6.165 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.662 -16.508 5.444 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.010 -17.145 4.473 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.013 -16.995 6.816 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.453 -16.422 5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.599 -15.330 6.587 1.00 0.00 H new ATOM 432 N VAL A 29 3.093 -13.532 2.025 1.00 0.00 N ATOM 433 CA VAL A 29 2.277 -12.363 1.753 1.00 0.00 C ATOM 434 C VAL A 29 1.703 -11.922 3.098 1.00 0.00 C ATOM 435 O VAL A 29 1.072 -12.727 3.798 1.00 0.00 O ATOM 436 CB VAL A 29 1.182 -12.693 0.727 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.244 -11.499 0.506 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.824 -13.104 -0.606 1.00 0.00 C ATOM 0 H VAL A 29 2.734 -14.401 1.629 1.00 0.00 H new ATOM 0 HA VAL A 29 2.859 -11.554 1.311 1.00 0.00 H new ATOM 0 HB VAL A 29 0.590 -13.520 1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.519 -11.766 -0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.234 -11.233 1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.818 -10.649 0.138 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.043 -13.337 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.436 -12.284 -0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.450 -13.983 -0.453 1.00 0.00 H new ATOM 448 N GLN A 30 1.925 -10.662 3.459 1.00 0.00 N ATOM 449 CA GLN A 30 1.417 -10.068 4.678 1.00 0.00 C ATOM 450 C GLN A 30 0.340 -9.038 4.374 1.00 0.00 C ATOM 451 O GLN A 30 0.260 -8.498 3.263 1.00 0.00 O ATOM 452 CB GLN A 30 2.544 -9.424 5.502 1.00 0.00 C ATOM 453 CG GLN A 30 3.714 -10.343 5.902 1.00 0.00 C ATOM 454 CD GLN A 30 3.328 -11.530 6.800 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.170 -11.896 6.978 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.284 -12.171 7.439 1.00 0.00 N ATOM 0 H GLN A 30 2.477 -10.016 2.895 1.00 0.00 H new ATOM 0 HA GLN A 30 0.977 -10.871 5.270 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.947 -8.586 4.933 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.108 -9.011 6.412 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.180 -10.729 4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.466 -9.746 6.418 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.257 -11.892 7.313 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.052 -12.946 8.060 1.00 0.00 H new ATOM 465 N GLY A 31 -0.422 -8.717 5.421 1.00 0.00 N ATOM 466 CA GLY A 31 -1.377 -7.637 5.432 1.00 0.00 C ATOM 467 C GLY A 31 -2.809 -8.158 5.334 1.00 0.00 C ATOM 468 O GLY A 31 -3.115 -9.218 5.891 1.00 0.00 O ATOM 0 H GLY A 31 -0.381 -9.224 6.305 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.261 -7.056 6.347 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.176 -6.963 4.599 1.00 0.00 H new ATOM 472 N PRO A 32 -3.708 -7.400 4.691 1.00 0.00 N ATOM 473 CA PRO A 32 -3.412 -6.125 4.061 1.00 0.00 C ATOM 474 C PRO A 32 -3.130 -5.014 5.079 1.00 0.00 C ATOM 475 O PRO A 32 -3.370 -5.158 6.283 1.00 0.00 O ATOM 476 CB PRO A 32 -4.613 -5.836 3.174 1.00 0.00 C ATOM 477 CG PRO A 32 -5.770 -6.516 3.898 1.00 0.00 C ATOM 478 CD PRO A 32 -5.109 -7.742 4.527 1.00 0.00 C ATOM 0 HA PRO A 32 -2.493 -6.167 3.477 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.783 -4.765 3.066 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.476 -6.240 2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.213 -5.865 4.652 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.568 -6.796 3.210 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.567 -7.983 5.486 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.225 -8.618 3.889 1.00 0.00 H new ATOM 486 N PHE A 33 -2.613 -3.899 4.572 1.00 0.00 N ATOM 487 CA PHE A 33 -2.231 -2.719 5.324 1.00 0.00 C ATOM 488 C PHE A 33 -2.778 -1.493 4.611 1.00 0.00 C ATOM 489 O PHE A 33 -3.111 -1.543 3.419 1.00 0.00 O ATOM 490 CB PHE A 33 -0.700 -2.638 5.459 1.00 0.00 C ATOM 491 CG PHE A 33 -0.108 -3.834 6.169 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.355 -4.018 7.539 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.629 -4.800 5.464 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.126 -5.166 8.190 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.128 -5.924 6.137 1.00 0.00 C ATOM 496 CZ PHE A 33 0.887 -6.118 7.501 1.00 0.00 C ATOM 0 H PHE A 33 -2.442 -3.794 3.572 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.647 -2.770 6.330 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.257 -2.555 4.467 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.436 -1.731 6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.914 -3.278 8.092 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.811 -4.677 4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.094 -5.316 9.237 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.709 -6.653 5.592 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.280 -6.984 8.012 1.00 0.00 H new ATOM 506 N SER A 34 -2.859 -0.386 5.342 1.00 0.00 N ATOM 507 CA SER A 34 -3.213 0.911 4.805 1.00 0.00 C ATOM 508 C SER A 34 -1.988 1.571 4.180 1.00 0.00 C ATOM 509 O SER A 34 -0.854 1.301 4.592 1.00 0.00 O ATOM 510 CB SER A 34 -3.842 1.772 5.911 1.00 0.00 C ATOM 511 OG SER A 34 -3.246 1.583 7.181 1.00 0.00 O ATOM 0 H SER A 34 -2.675 -0.372 6.345 1.00 0.00 H new ATOM 0 HA SER A 34 -3.954 0.798 4.014 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.761 2.823 5.633 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.905 1.542 5.979 1.00 0.00 H new ATOM 0 HG SER A 34 -3.689 2.159 7.839 1.00 0.00 H new ATOM 517 N LEU A 35 -2.207 2.492 3.233 1.00 0.00 N ATOM 518 CA LEU A 35 -1.119 3.313 2.717 1.00 0.00 C ATOM 519 C LEU A 35 -0.450 4.061 3.855 1.00 0.00 C ATOM 520 O LEU A 35 0.775 4.126 3.866 1.00 0.00 O ATOM 521 CB LEU A 35 -1.591 4.330 1.672 1.00 0.00 C ATOM 522 CG LEU A 35 -1.899 3.753 0.290 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.495 4.840 -0.612 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.629 3.222 -0.371 1.00 0.00 C ATOM 0 H LEU A 35 -3.119 2.682 2.816 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.417 2.634 2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.486 4.824 2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.825 5.098 1.564 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.610 2.937 0.420 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.711 4.420 -1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.416 5.217 -0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.782 5.658 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.872 2.816 -1.353 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.090 4.034 -0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.197 2.437 0.249 1.00 0.00 H new ATOM 536 N THR A 36 -1.218 4.605 4.801 1.00 0.00 N ATOM 537 CA THR A 36 -0.645 5.362 5.900 1.00 0.00 C ATOM 538 C THR A 36 0.300 4.492 6.732 1.00 0.00 C ATOM 539 O THR A 36 1.413 4.931 7.002 1.00 0.00 O ATOM 540 CB THR A 36 -1.747 5.992 6.752 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.695 6.654 5.925 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.179 7.056 7.679 1.00 0.00 C ATOM 0 H THR A 36 -2.235 4.532 4.823 1.00 0.00 H new ATOM 0 HA THR A 36 -0.048 6.175 5.487 1.00 0.00 H new ATOM 0 HB THR A 36 -2.206 5.183 7.321 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.512 6.115 5.867 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.984 7.488 8.274 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.440 6.605 8.342 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.705 7.839 7.087 1.00 0.00 H new ATOM 550 N GLN A 37 -0.082 3.256 7.086 1.00 0.00 N ATOM 551 CA GLN A 37 0.831 2.368 7.800 1.00 0.00 C ATOM 552 C GLN A 37 2.084 2.106 6.966 1.00 0.00 C ATOM 553 O GLN A 37 3.190 2.331 7.450 1.00 0.00 O ATOM 554 CB GLN A 37 0.143 1.053 8.227 1.00 0.00 C ATOM 555 CG GLN A 37 -0.600 1.229 9.565 1.00 0.00 C ATOM 556 CD GLN A 37 -0.383 0.036 10.513 1.00 0.00 C ATOM 557 OE1 GLN A 37 0.376 0.092 11.478 1.00 0.00 O ATOM 558 NE2 GLN A 37 -1.069 -1.072 10.270 1.00 0.00 N ATOM 0 H GLN A 37 -1.001 2.859 6.891 1.00 0.00 H new ATOM 0 HA GLN A 37 1.135 2.870 8.718 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.560 0.739 7.455 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.888 0.263 8.321 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.259 2.143 10.051 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.666 1.349 9.373 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.698 -1.117 9.469 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.967 -1.880 10.884 1.00 0.00 H new ATOM 567 N LEU A 38 1.925 1.681 5.708 1.00 0.00 N ATOM 568 CA LEU A 38 3.057 1.387 4.829 1.00 0.00 C ATOM 569 C LEU A 38 3.991 2.596 4.680 1.00 0.00 C ATOM 570 O LEU A 38 5.208 2.430 4.625 1.00 0.00 O ATOM 571 CB LEU A 38 2.548 0.930 3.450 1.00 0.00 C ATOM 572 CG LEU A 38 1.917 -0.476 3.461 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.219 -0.725 2.122 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.952 -1.584 3.698 1.00 0.00 C ATOM 0 H LEU A 38 1.014 1.533 5.275 1.00 0.00 H new ATOM 0 HA LEU A 38 3.634 0.582 5.285 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.811 1.647 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.378 0.941 2.743 1.00 0.00 H new ATOM 0 HG LEU A 38 1.205 -0.507 4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.771 -1.719 2.125 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.441 0.024 1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.947 -0.658 1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.454 -2.554 3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.700 -1.559 2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.438 -1.428 4.661 1.00 0.00 H new ATOM 586 N LYS A 39 3.435 3.807 4.614 1.00 0.00 N ATOM 587 CA LYS A 39 4.187 5.051 4.561 1.00 0.00 C ATOM 588 C LYS A 39 4.909 5.268 5.872 1.00 0.00 C ATOM 589 O LYS A 39 6.128 5.308 5.857 1.00 0.00 O ATOM 590 CB LYS A 39 3.294 6.228 4.210 1.00 0.00 C ATOM 591 CG LYS A 39 4.140 7.513 4.130 1.00 0.00 C ATOM 592 CD LYS A 39 3.415 8.456 3.184 1.00 0.00 C ATOM 593 CE LYS A 39 3.791 9.920 3.395 1.00 0.00 C ATOM 594 NZ LYS A 39 2.950 10.798 2.560 1.00 0.00 N ATOM 0 H LYS A 39 2.425 3.948 4.596 1.00 0.00 H new ATOM 0 HA LYS A 39 4.929 4.976 3.766 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.796 6.048 3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.513 6.341 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.252 7.964 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.143 7.294 3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.640 8.174 2.156 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.340 8.340 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.671 10.184 4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.842 10.071 3.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.221 11.790 2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.085 10.557 1.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.950 10.667 2.816 1.00 0.00 H new ATOM 608 N ALA A 40 4.187 5.403 6.984 1.00 0.00 N ATOM 609 CA ALA A 40 4.772 5.747 8.273 1.00 0.00 C ATOM 610 C ALA A 40 5.761 4.689 8.779 1.00 0.00 C ATOM 611 O ALA A 40 6.555 4.976 9.672 1.00 0.00 O ATOM 612 CB ALA A 40 3.641 5.958 9.284 1.00 0.00 C ATOM 0 H ALA A 40 3.175 5.276 7.013 1.00 0.00 H new ATOM 0 HA ALA A 40 5.348 6.664 8.151 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.064 6.216 10.255 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.994 6.767 8.943 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.058 5.041 9.375 1.00 0.00 H new ATOM 618 N TRP A 41 5.708 3.466 8.251 1.00 0.00 N ATOM 619 CA TRP A 41 6.722 2.444 8.448 1.00 0.00 C ATOM 620 C TRP A 41 7.956 2.722 7.581 1.00 0.00 C ATOM 621 O TRP A 41 9.062 2.745 8.113 1.00 0.00 O ATOM 622 CB TRP A 41 6.097 1.072 8.168 1.00 0.00 C ATOM 623 CG TRP A 41 5.108 0.565 9.182 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.010 0.942 10.481 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.122 -0.499 9.010 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.046 0.183 11.115 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.506 -0.757 10.268 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.722 -1.311 7.928 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.594 -1.804 10.455 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.799 -2.360 8.096 1.00 0.00 C ATOM 631 CH2 TRP A 41 2.248 -2.612 9.364 1.00 0.00 C ATOM 0 H TRP A 41 4.936 3.156 7.660 1.00 0.00 H new ATOM 0 HA TRP A 41 7.073 2.456 9.480 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.600 1.115 7.199 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.902 0.342 8.082 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.597 1.718 10.949 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.769 0.304 12.089 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.134 -1.123 6.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.163 -1.986 11.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.515 -2.970 7.252 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.556 -3.430 9.498 1.00 0.00 H new ATOM 642 N SER A 42 7.803 2.958 6.275 1.00 0.00 N ATOM 643 CA SER A 42 8.910 3.327 5.394 1.00 0.00 C ATOM 644 C SER A 42 9.589 4.613 5.888 1.00 0.00 C ATOM 645 O SER A 42 10.809 4.709 5.876 1.00 0.00 O ATOM 646 CB SER A 42 8.373 3.481 3.962 1.00 0.00 C ATOM 647 OG SER A 42 9.393 3.560 2.980 1.00 0.00 O ATOM 0 H SER A 42 6.903 2.898 5.799 1.00 0.00 H new ATOM 0 HA SER A 42 9.669 2.545 5.402 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.724 2.636 3.733 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.758 4.379 3.908 1.00 0.00 H new ATOM 0 HG SER A 42 8.987 3.655 2.093 1.00 0.00 H new ATOM 653 N ASP A 43 8.810 5.594 6.341 1.00 0.00 N ATOM 654 CA ASP A 43 9.258 6.904 6.805 1.00 0.00 C ATOM 655 C ASP A 43 9.969 6.826 8.158 1.00 0.00 C ATOM 656 O ASP A 43 10.553 7.819 8.587 1.00 0.00 O ATOM 657 CB ASP A 43 8.052 7.851 6.893 1.00 0.00 C ATOM 658 CG ASP A 43 8.467 9.320 6.805 1.00 0.00 C ATOM 659 OD1 ASP A 43 8.995 9.732 5.739 1.00 0.00 O ATOM 660 OD2 ASP A 43 8.182 10.093 7.740 1.00 0.00 O ATOM 0 H ASP A 43 7.797 5.490 6.397 1.00 0.00 H new ATOM 0 HA ASP A 43 9.982 7.287 6.086 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.353 7.623 6.088 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.524 7.679 7.831 1.00 0.00 H new ATOM 665 N ALA A 44 9.961 5.652 8.801 1.00 0.00 N ATOM 666 CA ALA A 44 10.736 5.333 9.994 1.00 0.00 C ATOM 667 C ALA A 44 11.797 4.256 9.710 1.00 0.00 C ATOM 668 O ALA A 44 12.458 3.793 10.639 1.00 0.00 O ATOM 669 CB ALA A 44 9.767 4.893 11.095 1.00 0.00 C ATOM 0 H ALA A 44 9.388 4.869 8.486 1.00 0.00 H new ATOM 0 HA ALA A 44 11.282 6.218 10.321 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.328 4.650 11.997 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.068 5.702 11.309 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.214 4.014 10.763 1.00 0.00 H new ATOM 675 N GLU A 45 11.981 3.876 8.446 1.00 0.00 N ATOM 676 CA GLU A 45 12.919 2.874 7.964 1.00 0.00 C ATOM 677 C GLU A 45 12.684 1.469 8.531 1.00 0.00 C ATOM 678 O GLU A 45 13.608 0.780 8.978 1.00 0.00 O ATOM 679 CB GLU A 45 14.371 3.376 8.034 1.00 0.00 C ATOM 680 CG GLU A 45 14.621 4.680 7.257 1.00 0.00 C ATOM 681 CD GLU A 45 14.292 4.624 5.757 1.00 0.00 C ATOM 682 OE1 GLU A 45 14.058 3.530 5.186 1.00 0.00 O ATOM 683 OE2 GLU A 45 14.290 5.693 5.108 1.00 0.00 O ATOM 0 H GLU A 45 11.442 4.289 7.685 1.00 0.00 H new ATOM 0 HA GLU A 45 12.711 2.734 6.903 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.641 3.530 9.079 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.032 2.601 7.645 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.029 5.474 7.713 1.00 0.00 H new ATOM 0 HG3 GLU A 45 15.669 4.957 7.372 1.00 0.00 H new ATOM 690 N TYR A 46 11.440 0.994 8.442 1.00 0.00 N ATOM 691 CA TYR A 46 11.105 -0.416 8.635 1.00 0.00 C ATOM 692 C TYR A 46 11.292 -1.268 7.369 1.00 0.00 C ATOM 693 O TYR A 46 11.235 -2.499 7.475 1.00 0.00 O ATOM 694 CB TYR A 46 9.656 -0.536 9.107 1.00 0.00 C ATOM 695 CG TYR A 46 9.477 -0.417 10.603 1.00 0.00 C ATOM 696 CD1 TYR A 46 9.736 -1.541 11.407 1.00 0.00 C ATOM 697 CD2 TYR A 46 9.025 0.780 11.190 1.00 0.00 C ATOM 698 CE1 TYR A 46 9.506 -1.488 12.788 1.00 0.00 C ATOM 699 CE2 TYR A 46 8.796 0.842 12.577 1.00 0.00 C ATOM 700 CZ TYR A 46 9.031 -0.298 13.379 1.00 0.00 C ATOM 701 OH TYR A 46 8.792 -0.266 14.716 1.00 0.00 O ATOM 0 H TYR A 46 10.633 1.581 8.233 1.00 0.00 H new ATOM 0 HA TYR A 46 11.797 -0.800 9.384 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.062 0.237 8.619 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.258 -1.497 8.781 1.00 0.00 H new ATOM 0 HD1 TYR A 46 10.113 -2.448 10.959 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.854 1.651 10.575 1.00 0.00 H new ATOM 0 HE1 TYR A 46 9.692 -2.358 13.400 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.442 1.758 13.027 1.00 0.00 H new ATOM 0 HH TYR A 46 8.470 0.624 14.970 1.00 0.00 H new ATOM 711 N PHE A 47 11.486 -0.670 6.192 1.00 0.00 N ATOM 712 CA PHE A 47 11.474 -1.356 4.902 1.00 0.00 C ATOM 713 C PHE A 47 12.767 -1.044 4.138 1.00 0.00 C ATOM 714 O PHE A 47 13.801 -0.753 4.743 1.00 0.00 O ATOM 715 CB PHE A 47 10.187 -0.988 4.134 1.00 0.00 C ATOM 716 CG PHE A 47 8.874 -1.452 4.738 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.725 -2.771 5.209 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.756 -0.598 4.716 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.470 -3.241 5.631 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.500 -1.069 5.135 1.00 0.00 C ATOM 721 CZ PHE A 47 6.350 -2.396 5.576 1.00 0.00 C ATOM 0 H PHE A 47 11.660 0.332 6.109 1.00 0.00 H new ATOM 0 HA PHE A 47 11.454 -2.438 5.036 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.150 0.097 4.033 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.262 -1.400 3.128 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.583 -3.427 5.246 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.863 0.422 4.376 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.367 -4.252 5.997 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.646 -0.409 5.118 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.378 -2.763 5.871 1.00 0.00 H new ATOM 731 N THR A 48 12.745 -1.178 2.811 1.00 0.00 N ATOM 732 CA THR A 48 13.877 -0.922 1.931 1.00 0.00 C ATOM 733 C THR A 48 13.399 -0.156 0.696 1.00 0.00 C ATOM 734 O THR A 48 12.194 -0.095 0.415 1.00 0.00 O ATOM 735 CB THR A 48 14.540 -2.260 1.549 1.00 0.00 C ATOM 736 OG1 THR A 48 13.568 -3.229 1.192 1.00 0.00 O ATOM 737 CG2 THR A 48 15.387 -2.827 2.684 1.00 0.00 C ATOM 0 H THR A 48 11.910 -1.477 2.307 1.00 0.00 H new ATOM 0 HA THR A 48 14.621 -0.309 2.440 1.00 0.00 H new ATOM 0 HB THR A 48 15.185 -2.045 0.697 1.00 0.00 H new ATOM 0 HG1 THR A 48 14.015 -4.068 0.952 1.00 0.00 H new ATOM 0 HG21 THR A 48 15.834 -3.770 2.369 1.00 0.00 H new ATOM 0 HG22 THR A 48 16.176 -2.119 2.938 1.00 0.00 H new ATOM 0 HG23 THR A 48 14.758 -2.998 3.557 1.00 0.00 H new ATOM 745 N LYS A 49 14.322 0.405 -0.089 1.00 0.00 N ATOM 746 CA LYS A 49 13.974 1.149 -1.301 1.00 0.00 C ATOM 747 C LYS A 49 13.316 0.234 -2.336 1.00 0.00 C ATOM 748 O LYS A 49 12.295 0.601 -2.914 1.00 0.00 O ATOM 749 CB LYS A 49 15.208 1.907 -1.834 1.00 0.00 C ATOM 750 CG LYS A 49 14.877 3.326 -2.336 1.00 0.00 C ATOM 751 CD LYS A 49 14.754 3.478 -3.855 1.00 0.00 C ATOM 752 CE LYS A 49 16.116 3.685 -4.527 1.00 0.00 C ATOM 753 NZ LYS A 49 15.977 4.072 -5.946 1.00 0.00 N ATOM 0 H LYS A 49 15.324 0.357 0.096 1.00 0.00 H new ATOM 0 HA LYS A 49 13.227 1.906 -1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 49 15.955 1.973 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 49 15.654 1.335 -2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 49 13.940 3.644 -1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 49 15.651 4.007 -1.982 1.00 0.00 H new ATOM 0 HD2 LYS A 49 14.277 2.590 -4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 49 14.106 4.324 -4.083 1.00 0.00 H new ATOM 0 HE2 LYS A 49 16.671 4.456 -3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 49 16.699 2.767 -4.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 16.920 4.202 -6.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 15.470 3.325 -6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 15.443 4.962 -6.012 1.00 0.00 H new ATOM 767 N GLN A 50 13.820 -0.993 -2.492 1.00 0.00 N ATOM 768 CA GLN A 50 13.292 -2.011 -3.404 1.00 0.00 C ATOM 769 C GLN A 50 12.033 -2.714 -2.852 1.00 0.00 C ATOM 770 O GLN A 50 11.673 -3.792 -3.316 1.00 0.00 O ATOM 771 CB GLN A 50 14.447 -2.983 -3.730 1.00 0.00 C ATOM 772 CG GLN A 50 14.257 -4.029 -4.847 1.00 0.00 C ATOM 773 CD GLN A 50 14.043 -3.449 -6.244 1.00 0.00 C ATOM 774 OE1 GLN A 50 13.307 -2.495 -6.465 1.00 0.00 O ATOM 775 NE2 GLN A 50 14.669 -4.024 -7.251 1.00 0.00 N ATOM 0 H GLN A 50 14.634 -1.316 -1.969 1.00 0.00 H new ATOM 0 HA GLN A 50 12.941 -1.544 -4.324 1.00 0.00 H new ATOM 0 HB2 GLN A 50 15.319 -2.382 -3.988 1.00 0.00 H new ATOM 0 HB3 GLN A 50 14.691 -3.521 -2.814 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.133 -4.678 -4.869 1.00 0.00 H new ATOM 0 HG3 GLN A 50 13.402 -4.656 -4.595 1.00 0.00 H new ATOM 0 HE21 GLN A 50 15.285 -4.819 -7.081 1.00 0.00 H new ATOM 0 HE22 GLN A 50 14.538 -3.674 -8.200 1.00 0.00 H new ATOM 784 N PHE A 51 11.352 -2.161 -1.849 1.00 0.00 N ATOM 785 CA PHE A 51 10.098 -2.710 -1.348 1.00 0.00 C ATOM 786 C PHE A 51 8.983 -2.445 -2.368 1.00 0.00 C ATOM 787 O PHE A 51 8.576 -1.293 -2.544 1.00 0.00 O ATOM 788 CB PHE A 51 9.802 -2.067 0.011 1.00 0.00 C ATOM 789 CG PHE A 51 8.791 -2.799 0.856 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.225 -3.815 1.728 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.433 -2.443 0.811 1.00 0.00 C ATOM 792 CE1 PHE A 51 8.304 -4.460 2.566 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.519 -3.062 1.677 1.00 0.00 C ATOM 794 CZ PHE A 51 6.961 -4.057 2.562 1.00 0.00 C ATOM 0 H PHE A 51 11.657 -1.318 -1.362 1.00 0.00 H new ATOM 0 HA PHE A 51 10.164 -3.790 -1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.734 -1.991 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.446 -1.050 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.267 -4.098 1.752 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.093 -1.694 0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.628 -5.263 3.211 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.478 -2.773 1.662 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.262 -4.516 3.245 1.00 0.00 H new ATOM 804 N ARG A 52 8.493 -3.461 -3.091 1.00 0.00 N ATOM 805 CA ARG A 52 7.274 -3.326 -3.885 1.00 0.00 C ATOM 806 C ARG A 52 6.049 -3.710 -3.049 1.00 0.00 C ATOM 807 O ARG A 52 6.181 -4.440 -2.064 1.00 0.00 O ATOM 808 CB ARG A 52 7.370 -4.187 -5.153 1.00 0.00 C ATOM 809 CG ARG A 52 8.440 -3.739 -6.159 1.00 0.00 C ATOM 810 CD ARG A 52 9.899 -4.059 -5.819 1.00 0.00 C ATOM 811 NE ARG A 52 10.773 -3.945 -7.003 1.00 0.00 N ATOM 812 CZ ARG A 52 11.086 -4.910 -7.881 1.00 0.00 C ATOM 813 NH1 ARG A 52 10.764 -6.182 -7.664 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.742 -4.594 -8.992 1.00 0.00 N ATOM 0 H ARG A 52 8.925 -4.384 -3.139 1.00 0.00 H new ATOM 0 HA ARG A 52 7.162 -2.285 -4.188 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.575 -5.217 -4.861 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.400 -4.184 -5.651 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.210 -4.195 -7.122 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.352 -2.660 -6.288 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.249 -3.380 -5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.965 -5.069 -5.414 1.00 0.00 H new ATOM 0 HE ARG A 52 11.186 -3.028 -7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 52 10.267 -6.444 -6.813 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.014 -6.895 -8.349 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.003 -3.625 -9.172 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.984 -5.321 -9.665 1.00 0.00 H new ATOM 828 N VAL A 53 4.861 -3.267 -3.457 1.00 0.00 N ATOM 829 CA VAL A 53 3.560 -3.573 -2.855 1.00 0.00 C ATOM 830 C VAL A 53 2.552 -3.779 -3.982 1.00 0.00 C ATOM 831 O VAL A 53 2.757 -3.236 -5.067 1.00 0.00 O ATOM 832 CB VAL A 53 3.113 -2.432 -1.910 1.00 0.00 C ATOM 833 CG1 VAL A 53 4.050 -2.370 -0.704 1.00 0.00 C ATOM 834 CG2 VAL A 53 3.095 -1.038 -2.566 1.00 0.00 C ATOM 0 H VAL A 53 4.773 -2.649 -4.263 1.00 0.00 H new ATOM 0 HA VAL A 53 3.629 -4.479 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 53 2.088 -2.671 -1.625 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.734 -1.566 -0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.016 -3.319 -0.168 1.00 0.00 H new ATOM 0 HG13 VAL A 53 5.068 -2.181 -1.044 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.771 -0.296 -1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 53 4.096 -0.788 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.405 -1.042 -3.410 1.00 0.00 H new ATOM 844 N TRP A 54 1.471 -4.522 -3.745 1.00 0.00 N ATOM 845 CA TRP A 54 0.378 -4.664 -4.707 1.00 0.00 C ATOM 846 C TRP A 54 -0.963 -4.584 -3.989 1.00 0.00 C ATOM 847 O TRP A 54 -1.016 -4.675 -2.763 1.00 0.00 O ATOM 848 CB TRP A 54 0.511 -5.964 -5.515 1.00 0.00 C ATOM 849 CG TRP A 54 0.375 -7.239 -4.753 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.744 -7.989 -4.679 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.379 -7.920 -3.953 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.516 -9.073 -3.857 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.778 -9.071 -3.369 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.742 -7.683 -3.671 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.497 -9.916 -2.512 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.475 -8.546 -2.839 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.843 -9.649 -2.239 1.00 0.00 C ATOM 0 H TRP A 54 1.328 -5.043 -2.880 1.00 0.00 H new ATOM 0 HA TRP A 54 0.433 -3.841 -5.420 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.243 -5.955 -6.302 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.484 -5.962 -6.006 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.674 -7.774 -5.185 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.213 -9.785 -3.637 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.230 -6.822 -4.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.013 -10.771 -2.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.524 -8.362 -2.660 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.396 -10.290 -1.568 1.00 0.00 H new ATOM 868 N MET A 55 -2.043 -4.401 -4.741 1.00 0.00 N ATOM 869 CA MET A 55 -3.377 -4.234 -4.183 1.00 0.00 C ATOM 870 C MET A 55 -4.033 -5.569 -3.813 1.00 0.00 C ATOM 871 O MET A 55 -3.688 -6.626 -4.349 1.00 0.00 O ATOM 872 CB MET A 55 -4.214 -3.438 -5.191 1.00 0.00 C ATOM 873 CG MET A 55 -3.886 -1.949 -5.105 1.00 0.00 C ATOM 874 SD MET A 55 -5.052 -0.926 -6.035 1.00 0.00 S ATOM 875 CE MET A 55 -4.003 0.523 -6.297 1.00 0.00 C ATOM 0 H MET A 55 -2.016 -4.364 -5.760 1.00 0.00 H new ATOM 0 HA MET A 55 -3.309 -3.686 -3.243 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.020 -3.801 -6.200 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.275 -3.594 -4.995 1.00 0.00 H new ATOM 0 HG2 MET A 55 -3.890 -1.640 -4.060 1.00 0.00 H new ATOM 0 HG3 MET A 55 -2.878 -1.780 -5.484 1.00 0.00 H new ATOM 0 HE1 MET A 55 -4.360 1.079 -7.164 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.040 1.163 -5.415 1.00 0.00 H new ATOM 0 HE3 MET A 55 -2.976 0.202 -6.470 1.00 0.00 H new ATOM 885 N THR A 56 -5.001 -5.527 -2.890 1.00 0.00 N ATOM 886 CA THR A 56 -5.748 -6.690 -2.453 1.00 0.00 C ATOM 887 C THR A 56 -6.491 -7.307 -3.635 1.00 0.00 C ATOM 888 O THR A 56 -7.319 -6.656 -4.271 1.00 0.00 O ATOM 889 CB THR A 56 -6.670 -6.340 -1.272 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.515 -5.209 -1.410 1.00 0.00 O ATOM 891 CG2 THR A 56 -5.845 -6.152 -0.003 1.00 0.00 C ATOM 0 H THR A 56 -5.284 -4.665 -2.424 1.00 0.00 H new ATOM 0 HA THR A 56 -5.058 -7.447 -2.080 1.00 0.00 H new ATOM 0 HB THR A 56 -7.343 -7.197 -1.231 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.048 -5.097 -0.595 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.506 -5.905 0.827 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.309 -7.074 0.222 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.130 -5.343 -0.151 1.00 0.00 H new ATOM 899 N GLY A 57 -6.165 -8.555 -3.969 1.00 0.00 N ATOM 900 CA GLY A 57 -6.798 -9.253 -5.073 1.00 0.00 C ATOM 901 C GLY A 57 -6.236 -8.883 -6.443 1.00 0.00 C ATOM 902 O GLY A 57 -6.765 -9.385 -7.437 1.00 0.00 O ATOM 0 H GLY A 57 -5.457 -9.103 -3.481 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.686 -10.327 -4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.867 -9.039 -5.060 1.00 0.00 H new ATOM 906 N GLU A 58 -5.191 -8.052 -6.520 1.00 0.00 N ATOM 907 CA GLU A 58 -4.381 -7.907 -7.725 1.00 0.00 C ATOM 908 C GLU A 58 -3.174 -8.839 -7.625 1.00 0.00 C ATOM 909 O GLU A 58 -2.891 -9.407 -6.564 1.00 0.00 O ATOM 910 CB GLU A 58 -3.953 -6.446 -7.943 1.00 0.00 C ATOM 911 CG GLU A 58 -5.164 -5.564 -8.279 1.00 0.00 C ATOM 912 CD GLU A 58 -4.836 -4.542 -9.369 1.00 0.00 C ATOM 913 OE1 GLU A 58 -4.881 -4.923 -10.566 1.00 0.00 O ATOM 914 OE2 GLU A 58 -4.533 -3.378 -9.038 1.00 0.00 O ATOM 0 H GLU A 58 -4.886 -7.462 -5.746 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.976 -8.186 -8.594 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.462 -6.069 -7.046 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.224 -6.393 -8.752 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.992 -6.193 -8.607 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.495 -5.044 -7.380 1.00 0.00 H new ATOM 921 N SER A 59 -2.480 -9.038 -8.738 1.00 0.00 N ATOM 922 CA SER A 59 -1.363 -9.952 -8.907 1.00 0.00 C ATOM 923 C SER A 59 -0.086 -9.324 -8.349 1.00 0.00 C ATOM 924 O SER A 59 0.115 -8.110 -8.382 1.00 0.00 O ATOM 925 CB SER A 59 -1.228 -10.290 -10.409 1.00 0.00 C ATOM 926 OG SER A 59 -1.922 -9.368 -11.241 1.00 0.00 O ATOM 0 H SER A 59 -2.697 -8.534 -9.598 1.00 0.00 H new ATOM 0 HA SER A 59 -1.536 -10.876 -8.355 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.173 -10.298 -10.683 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.611 -11.295 -10.588 1.00 0.00 H new ATOM 0 HG SER A 59 -1.805 -9.623 -12.180 1.00 0.00 H new ATOM 932 N MET A 60 0.828 -10.176 -7.892 1.00 0.00 N ATOM 933 CA MET A 60 2.117 -9.760 -7.367 1.00 0.00 C ATOM 934 C MET A 60 3.001 -9.181 -8.476 1.00 0.00 C ATOM 935 O MET A 60 3.758 -8.237 -8.263 1.00 0.00 O ATOM 936 CB MET A 60 2.769 -10.971 -6.702 1.00 0.00 C ATOM 937 CG MET A 60 3.909 -10.502 -5.803 1.00 0.00 C ATOM 938 SD MET A 60 4.864 -11.813 -4.994 1.00 0.00 S ATOM 939 CE MET A 60 3.663 -12.518 -3.832 1.00 0.00 C ATOM 0 H MET A 60 0.688 -11.186 -7.878 1.00 0.00 H new ATOM 0 HA MET A 60 1.985 -8.967 -6.631 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.031 -11.519 -6.116 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.147 -11.656 -7.460 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.591 -9.896 -6.399 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.495 -9.851 -5.033 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.951 -12.263 -2.812 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.673 -12.113 -4.042 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.643 -13.602 -3.943 1.00 0.00 H new ATOM 949 N GLU A 61 2.858 -9.707 -9.690 1.00 0.00 N ATOM 950 CA GLU A 61 3.494 -9.165 -10.893 1.00 0.00 C ATOM 951 C GLU A 61 2.903 -7.795 -11.288 1.00 0.00 C ATOM 952 O GLU A 61 3.515 -7.070 -12.074 1.00 0.00 O ATOM 953 CB GLU A 61 3.368 -10.185 -12.039 1.00 0.00 C ATOM 954 CG GLU A 61 4.214 -11.445 -11.832 1.00 0.00 C ATOM 955 CD GLU A 61 5.572 -11.412 -12.554 1.00 0.00 C ATOM 956 OE1 GLU A 61 6.344 -10.428 -12.399 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.905 -12.386 -13.253 1.00 0.00 O ATOM 0 H GLU A 61 2.289 -10.534 -9.871 1.00 0.00 H new ATOM 0 HA GLU A 61 4.550 -8.995 -10.683 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.322 -10.473 -12.145 1.00 0.00 H new ATOM 0 HB3 GLU A 61 3.664 -9.708 -12.973 1.00 0.00 H new ATOM 0 HG2 GLU A 61 4.385 -11.584 -10.765 1.00 0.00 H new ATOM 0 HG3 GLU A 61 3.650 -12.310 -12.180 1.00 0.00 H new ATOM 964 N SER A 62 1.754 -7.403 -10.726 1.00 0.00 N ATOM 965 CA SER A 62 1.164 -6.075 -10.865 1.00 0.00 C ATOM 966 C SER A 62 1.560 -5.182 -9.677 1.00 0.00 C ATOM 967 O SER A 62 0.951 -4.121 -9.486 1.00 0.00 O ATOM 968 CB SER A 62 -0.362 -6.205 -11.015 1.00 0.00 C ATOM 969 OG SER A 62 -0.898 -5.266 -11.933 1.00 0.00 O ATOM 0 H SER A 62 1.194 -8.025 -10.143 1.00 0.00 H new ATOM 0 HA SER A 62 1.549 -5.593 -11.763 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.607 -7.214 -11.347 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.833 -6.067 -10.042 1.00 0.00 H new ATOM 0 HG SER A 62 -1.868 -5.388 -11.996 1.00 0.00 H new ATOM 975 N ALA A 63 2.549 -5.590 -8.867 1.00 0.00 N ATOM 976 CA ALA A 63 3.090 -4.748 -7.817 1.00 0.00 C ATOM 977 C ALA A 63 3.725 -3.496 -8.410 1.00 0.00 C ATOM 978 O ALA A 63 4.122 -3.453 -9.581 1.00 0.00 O ATOM 979 CB ALA A 63 4.092 -5.518 -6.939 1.00 0.00 C ATOM 0 H ALA A 63 2.986 -6.509 -8.930 1.00 0.00 H new ATOM 0 HA ALA A 63 2.266 -4.440 -7.174 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.478 -4.857 -6.163 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.592 -6.369 -6.476 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.917 -5.874 -7.556 1.00 0.00 H new ATOM 985 N VAL A 64 3.885 -2.501 -7.556 1.00 0.00 N ATOM 986 CA VAL A 64 4.452 -1.196 -7.828 1.00 0.00 C ATOM 987 C VAL A 64 5.489 -0.924 -6.744 1.00 0.00 C ATOM 988 O VAL A 64 5.430 -1.494 -5.650 1.00 0.00 O ATOM 989 CB VAL A 64 3.324 -0.145 -7.850 1.00 0.00 C ATOM 990 CG1 VAL A 64 2.498 -0.268 -9.135 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.355 -0.264 -6.666 1.00 0.00 C ATOM 0 H VAL A 64 3.600 -2.593 -6.581 1.00 0.00 H new ATOM 0 HA VAL A 64 4.940 -1.151 -8.802 1.00 0.00 H new ATOM 0 HB VAL A 64 3.828 0.819 -7.789 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.707 0.482 -9.132 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.144 -0.111 -9.999 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.055 -1.262 -9.189 1.00 0.00 H new ATOM 0 HG21 VAL A 64 1.587 0.506 -6.745 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.885 -1.247 -6.678 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.903 -0.135 -5.733 1.00 0.00 H new ATOM 1001 N LEU A 65 6.465 -0.066 -7.031 1.00 0.00 N ATOM 1002 CA LEU A 65 7.464 0.325 -6.061 1.00 0.00 C ATOM 1003 C LEU A 65 6.783 1.208 -5.034 1.00 0.00 C ATOM 1004 O LEU A 65 6.100 2.171 -5.390 1.00 0.00 O ATOM 1005 CB LEU A 65 8.604 1.086 -6.751 1.00 0.00 C ATOM 1006 CG LEU A 65 9.710 0.152 -7.269 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.686 0.936 -8.147 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.496 -0.485 -6.114 1.00 0.00 C ATOM 0 H LEU A 65 6.579 0.373 -7.945 1.00 0.00 H new ATOM 0 HA LEU A 65 7.895 -0.553 -5.580 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.200 1.661 -7.584 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.036 1.800 -6.050 1.00 0.00 H new ATOM 0 HG LEU A 65 9.228 -0.638 -7.845 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.467 0.267 -8.510 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.150 1.363 -8.995 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.138 1.738 -7.563 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.269 -1.139 -6.517 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.959 0.298 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.818 -1.067 -5.490 1.00 0.00 H new ATOM 1020 N LEU A 66 7.002 0.905 -3.755 1.00 0.00 N ATOM 1021 CA LEU A 66 6.428 1.677 -2.657 1.00 0.00 C ATOM 1022 C LEU A 66 6.801 3.159 -2.770 1.00 0.00 C ATOM 1023 O LEU A 66 5.987 4.009 -2.426 1.00 0.00 O ATOM 1024 CB LEU A 66 6.846 1.065 -1.304 1.00 0.00 C ATOM 1025 CG LEU A 66 6.345 1.840 -0.068 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.818 1.973 -0.063 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.777 1.142 1.225 1.00 0.00 C ATOM 0 H LEU A 66 7.580 0.121 -3.453 1.00 0.00 H new ATOM 0 HA LEU A 66 5.341 1.627 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.472 0.042 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.934 1.009 -1.266 1.00 0.00 H new ATOM 0 HG LEU A 66 6.789 2.834 -0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.504 2.525 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.496 2.508 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.366 0.981 -0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.412 1.707 2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.362 0.135 1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.865 1.087 1.263 1.00 0.00 H new ATOM 1039 N THR A 67 7.974 3.499 -3.309 1.00 0.00 N ATOM 1040 CA THR A 67 8.391 4.890 -3.449 1.00 0.00 C ATOM 1041 C THR A 67 7.474 5.668 -4.392 1.00 0.00 C ATOM 1042 O THR A 67 7.265 6.870 -4.225 1.00 0.00 O ATOM 1043 CB THR A 67 9.825 4.948 -4.007 1.00 0.00 C ATOM 1044 OG1 THR A 67 9.959 4.090 -5.136 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.850 4.501 -2.974 1.00 0.00 C ATOM 0 H THR A 67 8.654 2.823 -3.657 1.00 0.00 H new ATOM 0 HA THR A 67 8.340 5.345 -2.460 1.00 0.00 H new ATOM 0 HB THR A 67 10.007 5.987 -4.283 1.00 0.00 H new ATOM 0 HG1 THR A 67 10.876 4.141 -5.479 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.849 4.556 -3.406 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.795 5.152 -2.102 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.640 3.474 -2.674 1.00 0.00 H new ATOM 1053 N ASP A 68 6.953 5.003 -5.423 1.00 0.00 N ATOM 1054 CA ASP A 68 6.069 5.623 -6.398 1.00 0.00 C ATOM 1055 C ASP A 68 4.744 5.899 -5.712 1.00 0.00 C ATOM 1056 O ASP A 68 4.286 7.035 -5.687 1.00 0.00 O ATOM 1057 CB ASP A 68 5.891 4.708 -7.619 1.00 0.00 C ATOM 1058 CG ASP A 68 6.247 5.415 -8.921 1.00 0.00 C ATOM 1059 OD1 ASP A 68 7.262 6.143 -8.954 1.00 0.00 O ATOM 1060 OD2 ASP A 68 5.539 5.173 -9.930 1.00 0.00 O ATOM 0 H ASP A 68 7.136 4.016 -5.602 1.00 0.00 H new ATOM 0 HA ASP A 68 6.494 6.558 -6.763 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.518 3.824 -7.504 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.858 4.362 -7.665 1.00 0.00 H new ATOM 1065 N VAL A 69 4.179 4.876 -5.071 1.00 0.00 N ATOM 1066 CA VAL A 69 2.933 4.967 -4.322 1.00 0.00 C ATOM 1067 C VAL A 69 3.022 6.074 -3.258 1.00 0.00 C ATOM 1068 O VAL A 69 2.094 6.874 -3.116 1.00 0.00 O ATOM 1069 CB VAL A 69 2.621 3.581 -3.731 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.286 3.577 -2.995 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.546 2.498 -4.815 1.00 0.00 C ATOM 0 H VAL A 69 4.587 3.941 -5.060 1.00 0.00 H new ATOM 0 HA VAL A 69 2.107 5.250 -4.975 1.00 0.00 H new ATOM 0 HB VAL A 69 3.438 3.363 -3.043 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.097 2.583 -2.590 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.317 4.301 -2.180 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.488 3.845 -3.687 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.324 1.536 -4.353 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.759 2.749 -5.527 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.501 2.438 -5.336 1.00 0.00 H new ATOM 1081 N LEU A 70 4.152 6.179 -2.548 1.00 0.00 N ATOM 1082 CA LEU A 70 4.458 7.272 -1.624 1.00 0.00 C ATOM 1083 C LEU A 70 4.347 8.625 -2.313 1.00 0.00 C ATOM 1084 O LEU A 70 3.648 9.502 -1.820 1.00 0.00 O ATOM 1085 CB LEU A 70 5.842 7.092 -0.993 1.00 0.00 C ATOM 1086 CG LEU A 70 5.817 6.574 0.450 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.880 5.385 0.624 1.00 0.00 C ATOM 1088 CD2 LEU A 70 7.235 6.160 0.808 1.00 0.00 C ATOM 0 H LEU A 70 4.898 5.485 -2.604 1.00 0.00 H new ATOM 0 HA LEU A 70 3.718 7.243 -0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.420 6.399 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.365 8.048 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 70 5.447 7.364 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.899 5.056 1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.866 5.679 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 70 5.205 4.568 -0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 70 7.257 5.785 1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.568 5.377 0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.898 7.021 0.723 1.00 0.00 H new ATOM 1100 N ARG A 71 5.005 8.817 -3.455 1.00 0.00 N ATOM 1101 CA ARG A 71 4.973 10.074 -4.187 1.00 0.00 C ATOM 1102 C ARG A 71 3.601 10.360 -4.816 1.00 0.00 C ATOM 1103 O ARG A 71 3.289 11.523 -5.063 1.00 0.00 O ATOM 1104 CB ARG A 71 6.112 10.012 -5.210 1.00 0.00 C ATOM 1105 CG ARG A 71 6.320 11.335 -5.940 1.00 0.00 C ATOM 1106 CD ARG A 71 7.789 11.597 -6.291 1.00 0.00 C ATOM 1107 NE ARG A 71 8.532 12.128 -5.137 1.00 0.00 N ATOM 1108 CZ ARG A 71 9.569 11.606 -4.476 1.00 0.00 C ATOM 1109 NH1 ARG A 71 10.006 10.374 -4.718 1.00 0.00 N ATOM 1110 NH2 ARG A 71 10.166 12.348 -3.553 1.00 0.00 N ATOM 0 H ARG A 71 5.578 8.098 -3.898 1.00 0.00 H new ATOM 0 HA ARG A 71 5.123 10.917 -3.513 1.00 0.00 H new ATOM 0 HB2 ARG A 71 7.035 9.732 -4.703 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.899 9.230 -5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 71 5.727 11.337 -6.855 1.00 0.00 H new ATOM 0 HG3 ARG A 71 5.949 12.150 -5.318 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.254 10.671 -6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.846 12.304 -7.119 1.00 0.00 H new ATOM 0 HE ARG A 71 8.206 13.030 -4.790 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.547 9.800 -5.425 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.800 10.003 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.831 13.292 -3.363 1.00 0.00 H new ATOM 0 HH22 ARG A 71 10.960 11.974 -3.033 1.00 0.00 H new ATOM 1124 N LEU A 72 2.766 9.341 -5.035 1.00 0.00 N ATOM 1125 CA LEU A 72 1.390 9.484 -5.514 1.00 0.00 C ATOM 1126 C LEU A 72 0.409 9.844 -4.388 1.00 0.00 C ATOM 1127 O LEU A 72 -0.751 10.130 -4.671 1.00 0.00 O ATOM 1128 CB LEU A 72 0.921 8.182 -6.202 1.00 0.00 C ATOM 1129 CG LEU A 72 1.625 7.870 -7.537 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.262 6.449 -7.984 1.00 0.00 C ATOM 1131 CD2 LEU A 72 1.261 8.883 -8.629 1.00 0.00 C ATOM 0 H LEU A 72 3.036 8.370 -4.880 1.00 0.00 H new ATOM 0 HA LEU A 72 1.393 10.306 -6.230 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.081 7.348 -5.519 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.152 8.247 -6.379 1.00 0.00 H new ATOM 0 HG LEU A 72 2.701 7.944 -7.378 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.759 6.226 -8.928 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.586 5.735 -7.226 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.183 6.374 -8.116 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.779 8.625 -9.552 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.185 8.863 -8.799 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.560 9.882 -8.312 1.00 0.00 H new ATOM 1143 N SER A 73 0.814 9.826 -3.117 1.00 0.00 N ATOM 1144 CA SER A 73 -0.074 10.052 -1.973 1.00 0.00 C ATOM 1145 C SER A 73 0.432 11.219 -1.115 1.00 0.00 C ATOM 1146 O SER A 73 -0.318 12.141 -0.784 1.00 0.00 O ATOM 1147 CB SER A 73 -0.212 8.728 -1.204 1.00 0.00 C ATOM 1148 OG SER A 73 1.023 8.047 -1.013 1.00 0.00 O ATOM 0 H SER A 73 1.782 9.651 -2.848 1.00 0.00 H new ATOM 0 HA SER A 73 -1.069 10.352 -2.301 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.661 8.928 -0.231 1.00 0.00 H new ATOM 0 HB3 SER A 73 -0.898 8.074 -1.743 1.00 0.00 H new ATOM 0 HG SER A 73 1.128 7.360 -1.704 1.00 0.00 H new