USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 THR OG1 : rot -170:sc= -0.342 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= -1.08 (180deg=-1.13) USER MOD Single : A 23 ASN : amide:sc= -12.4! C(o=-12!,f=-11!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.46! C(o=-2.5!,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -4.21! C(o=-4.2!,f=-11!) USER MOD Single : A 41 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.41) USER MOD Single : A 42 SER OG : rot 92:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.291 -1.472 -3.523 1.00 0.00 N ATOM 122 CA PRO A 8 -6.814 -1.662 -3.517 1.00 0.00 C ATOM 123 C PRO A 8 -6.338 -2.414 -4.757 1.00 0.00 C ATOM 124 O PRO A 8 -7.147 -2.910 -5.542 1.00 0.00 O ATOM 125 CB PRO A 8 -6.554 -2.461 -2.239 1.00 0.00 C ATOM 126 CG PRO A 8 -7.802 -3.248 -2.015 1.00 0.00 C ATOM 127 CD PRO A 8 -8.949 -2.389 -2.554 1.00 0.00 C ATOM 0 HA PRO A 8 -6.271 -0.717 -3.537 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.690 -3.115 -2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.347 -1.801 -1.396 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.756 -4.206 -2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.942 -3.464 -0.956 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.711 -3.000 -3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.443 -1.837 -1.755 1.00 0.00 H new ATOM 135 N LEU A 9 -5.017 -2.490 -4.937 1.00 0.00 N ATOM 136 CA LEU A 9 -4.449 -3.182 -6.094 1.00 0.00 C ATOM 137 C LEU A 9 -3.311 -4.097 -5.663 1.00 0.00 C ATOM 138 O LEU A 9 -2.303 -3.639 -5.134 1.00 0.00 O ATOM 139 CB LEU A 9 -3.909 -2.146 -7.095 1.00 0.00 C ATOM 140 CG LEU A 9 -3.783 -2.771 -8.496 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.370 -1.690 -9.494 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.732 -3.894 -8.501 1.00 0.00 C ATOM 0 H LEU A 9 -4.328 -2.085 -4.303 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.231 -3.782 -6.560 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.576 -1.285 -7.132 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.937 -1.782 -6.763 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.747 -3.195 -8.777 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.279 -2.128 -10.488 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.124 -0.903 -9.511 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.411 -1.266 -9.195 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.660 -4.321 -9.501 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.764 -3.487 -8.210 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.026 -4.671 -7.795 1.00 0.00 H new ATOM 154 N LEU A 10 -3.464 -5.388 -5.925 1.00 0.00 N ATOM 155 CA LEU A 10 -2.423 -6.358 -5.591 1.00 0.00 C ATOM 156 C LEU A 10 -1.477 -6.530 -6.769 1.00 0.00 C ATOM 157 O LEU A 10 -1.909 -6.732 -7.905 1.00 0.00 O ATOM 158 CB LEU A 10 -3.049 -7.699 -5.196 1.00 0.00 C ATOM 159 CG LEU A 10 -1.945 -8.755 -4.949 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.309 -9.631 -3.744 1.00 0.00 C ATOM 161 CD2 LEU A 10 -1.782 -9.649 -6.187 1.00 0.00 C ATOM 0 H LEU A 10 -4.292 -5.789 -6.365 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.853 -5.987 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.652 -7.576 -4.296 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.719 -8.041 -5.984 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.009 -8.233 -4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.524 -10.370 -3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.409 -9.006 -2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.253 -10.141 -3.937 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.003 -10.388 -6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.723 -10.158 -6.395 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.504 -9.036 -7.044 1.00 0.00 H new ATOM 173 N ILE A 11 -0.174 -6.447 -6.497 1.00 0.00 N ATOM 174 CA ILE A 11 0.833 -6.588 -7.551 1.00 0.00 C ATOM 175 C ILE A 11 1.533 -7.935 -7.447 1.00 0.00 C ATOM 176 O ILE A 11 1.741 -8.618 -8.451 1.00 0.00 O ATOM 177 CB ILE A 11 1.858 -5.445 -7.452 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.223 -5.193 -5.989 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.272 -4.162 -8.045 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.329 -4.121 -5.888 1.00 0.00 C ATOM 0 H ILE A 11 0.207 -6.284 -5.565 1.00 0.00 H new ATOM 0 HA ILE A 11 0.335 -6.536 -8.519 1.00 0.00 H new ATOM 0 HB ILE A 11 2.750 -5.732 -8.008 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.341 -4.867 -5.438 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.563 -6.120 -5.527 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.005 -3.359 -7.970 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.020 -4.327 -9.093 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.373 -3.885 -7.495 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.578 -3.953 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.216 -4.462 -6.421 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.975 -3.190 -6.331 1.00 0.00 H new ATOM 192 N GLY A 12 1.899 -8.306 -6.227 1.00 0.00 N ATOM 193 CA GLY A 12 2.583 -9.567 -6.001 1.00 0.00 C ATOM 194 C GLY A 12 2.809 -9.805 -4.518 1.00 0.00 C ATOM 195 O GLY A 12 1.905 -9.628 -3.700 1.00 0.00 O ATOM 0 H GLY A 12 1.734 -7.754 -5.385 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.995 -10.384 -6.419 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.540 -9.564 -6.523 1.00 0.00 H new ATOM 199 N THR A 13 4.030 -10.211 -4.183 1.00 0.00 N ATOM 200 CA THR A 13 4.403 -10.486 -2.795 1.00 0.00 C ATOM 201 C THR A 13 5.714 -9.807 -2.438 1.00 0.00 C ATOM 202 O THR A 13 6.451 -9.354 -3.314 1.00 0.00 O ATOM 203 CB THR A 13 4.538 -11.996 -2.581 1.00 0.00 C ATOM 204 OG1 THR A 13 5.563 -12.503 -3.424 1.00 0.00 O ATOM 205 CG2 THR A 13 3.213 -12.681 -2.911 1.00 0.00 C ATOM 0 H THR A 13 4.783 -10.358 -4.856 1.00 0.00 H new ATOM 0 HA THR A 13 3.619 -10.091 -2.149 1.00 0.00 H new ATOM 0 HB THR A 13 4.795 -12.194 -1.540 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.546 -13.483 -3.407 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.311 -13.756 -2.758 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.430 -12.292 -2.260 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.951 -12.485 -3.951 1.00 0.00 H new ATOM 213 N CYS A 14 6.000 -9.751 -1.140 1.00 0.00 N ATOM 214 CA CYS A 14 7.238 -9.132 -0.674 1.00 0.00 C ATOM 215 C CYS A 14 8.441 -9.887 -1.233 1.00 0.00 C ATOM 216 O CYS A 14 9.589 -9.496 -1.014 1.00 0.00 O ATOM 217 CB CYS A 14 7.288 -9.122 0.871 1.00 0.00 C ATOM 218 SG CYS A 14 6.899 -7.463 1.492 1.00 0.00 S ATOM 0 H CYS A 14 5.401 -10.121 -0.401 1.00 0.00 H new ATOM 0 HA CYS A 14 7.269 -8.102 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.577 -9.845 1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 14 8.278 -9.425 1.213 1.00 0.00 H new ATOM 223 N ILE A 15 8.174 -10.974 -1.945 1.00 0.00 N ATOM 224 CA ILE A 15 9.243 -11.772 -2.515 1.00 0.00 C ATOM 225 C ILE A 15 9.900 -11.016 -3.661 1.00 0.00 C ATOM 226 O ILE A 15 11.125 -11.006 -3.801 1.00 0.00 O ATOM 227 CB ILE A 15 8.682 -13.111 -2.999 1.00 0.00 C ATOM 228 CG1 ILE A 15 7.889 -13.784 -1.860 1.00 0.00 C ATOM 229 CG2 ILE A 15 9.831 -14.021 -3.439 1.00 0.00 C ATOM 230 CD1 ILE A 15 8.743 -13.894 -0.588 1.00 0.00 C ATOM 0 H ILE A 15 7.234 -11.318 -2.139 1.00 0.00 H new ATOM 0 HA ILE A 15 9.999 -11.965 -1.754 1.00 0.00 H new ATOM 0 HB ILE A 15 8.017 -12.939 -3.845 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.988 -13.208 -1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.567 -14.777 -2.173 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.429 -14.974 -3.783 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.382 -13.545 -4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.502 -14.193 -2.597 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.162 -14.372 0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.631 -14.491 -0.796 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.043 -12.898 -0.264 1.00 0.00 H new ATOM 242 N GLU A 16 9.070 -10.391 -4.487 1.00 0.00 N ATOM 243 CA GLU A 16 9.553 -9.635 -5.634 1.00 0.00 C ATOM 244 C GLU A 16 9.391 -8.131 -5.409 1.00 0.00 C ATOM 245 O GLU A 16 10.096 -7.324 -6.018 1.00 0.00 O ATOM 246 CB GLU A 16 8.780 -10.077 -6.867 1.00 0.00 C ATOM 247 CG GLU A 16 7.276 -9.968 -6.611 1.00 0.00 C ATOM 248 CD GLU A 16 6.530 -10.092 -7.933 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.191 -10.102 -8.958 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.317 -10.193 -7.903 1.00 0.00 O ATOM 0 H GLU A 16 8.055 -10.393 -4.382 1.00 0.00 H new ATOM 0 HA GLU A 16 10.616 -9.830 -5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.057 -9.459 -7.721 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.040 -11.105 -7.120 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.955 -10.751 -5.924 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.044 -9.014 -6.138 1.00 0.00 H new ATOM 257 N PHE A 17 8.466 -7.756 -4.523 1.00 0.00 N ATOM 258 CA PHE A 17 8.214 -6.349 -4.209 1.00 0.00 C ATOM 259 C PHE A 17 8.347 -6.102 -2.704 1.00 0.00 C ATOM 260 O PHE A 17 7.351 -6.006 -2.000 1.00 0.00 O ATOM 261 CB PHE A 17 6.808 -5.967 -4.686 1.00 0.00 C ATOM 262 CG PHE A 17 6.802 -5.889 -6.199 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.633 -4.971 -6.858 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.984 -6.746 -6.946 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.645 -4.909 -8.250 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.001 -6.688 -8.342 1.00 0.00 C ATOM 267 CZ PHE A 17 6.831 -5.770 -8.997 1.00 0.00 C ATOM 0 H PHE A 17 7.877 -8.411 -4.009 1.00 0.00 H new ATOM 0 HA PHE A 17 8.952 -5.732 -4.722 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.082 -6.705 -4.345 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.514 -5.008 -4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.266 -4.310 -6.284 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.340 -7.452 -6.443 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.282 -4.197 -8.753 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.373 -7.352 -8.917 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.844 -5.726 -10.076 1.00 0.00 H new ATOM 277 N PRO A 18 9.560 -5.986 -2.213 1.00 0.00 N ATOM 278 CA PRO A 18 9.836 -5.731 -0.760 1.00 0.00 C ATOM 279 C PRO A 18 8.997 -4.572 -0.219 1.00 0.00 C ATOM 280 O PRO A 18 8.204 -4.000 -0.943 1.00 0.00 O ATOM 281 CB PRO A 18 11.329 -5.397 -0.733 1.00 0.00 C ATOM 282 CG PRO A 18 11.901 -6.114 -1.910 1.00 0.00 C ATOM 283 CD PRO A 18 10.808 -6.088 -2.986 1.00 0.00 C ATOM 0 HA PRO A 18 9.579 -6.582 -0.130 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.495 -4.322 -0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.792 -5.729 0.196 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.809 -5.625 -2.263 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.171 -7.138 -1.651 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.931 -5.241 -3.661 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.827 -6.990 -3.598 1.00 0.00 H new ATOM 291 N THR A 19 9.169 -4.238 1.054 1.00 0.00 N ATOM 292 CA THR A 19 8.393 -3.162 1.663 1.00 0.00 C ATOM 293 C THR A 19 8.578 -1.829 0.936 1.00 0.00 C ATOM 294 O THR A 19 7.598 -1.166 0.594 1.00 0.00 O ATOM 295 CB THR A 19 8.829 -2.995 3.117 1.00 0.00 C ATOM 296 OG1 THR A 19 8.592 -4.205 3.822 1.00 0.00 O ATOM 297 CG2 THR A 19 8.031 -1.861 3.761 1.00 0.00 C ATOM 0 H THR A 19 9.833 -4.692 1.681 1.00 0.00 H new ATOM 0 HA THR A 19 7.340 -3.436 1.596 1.00 0.00 H new ATOM 0 HB THR A 19 9.892 -2.756 3.155 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.873 -4.100 4.755 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.342 -1.741 4.799 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.214 -0.934 3.218 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.968 -2.099 3.726 1.00 0.00 H new ATOM 305 N GLU A 20 9.828 -1.437 0.707 1.00 0.00 N ATOM 306 CA GLU A 20 10.116 -0.170 0.036 1.00 0.00 C ATOM 307 C GLU A 20 9.436 -0.100 -1.332 1.00 0.00 C ATOM 308 O GLU A 20 8.657 0.814 -1.602 1.00 0.00 O ATOM 309 CB GLU A 20 11.636 -0.001 -0.123 1.00 0.00 C ATOM 310 CG GLU A 20 12.208 -1.168 -0.941 1.00 0.00 C ATOM 311 CD GLU A 20 13.695 -1.364 -0.634 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.045 -1.354 0.536 1.00 0.00 O ATOM 313 OE2 GLU A 20 14.458 -1.527 -1.572 1.00 0.00 O ATOM 0 H GLU A 20 10.654 -1.973 0.973 1.00 0.00 H new ATOM 0 HA GLU A 20 9.721 0.639 0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.856 0.944 -0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.111 0.035 0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.660 -2.082 -0.712 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.073 -0.974 -2.005 1.00 0.00 H new ATOM 320 N LYS A 21 9.737 -1.071 -2.190 1.00 0.00 N ATOM 321 CA LYS A 21 9.157 -1.110 -3.528 1.00 0.00 C ATOM 322 C LYS A 21 7.657 -1.268 -3.473 1.00 0.00 C ATOM 323 O LYS A 21 6.932 -0.608 -4.201 1.00 0.00 O ATOM 324 CB LYS A 21 9.760 -2.281 -4.330 1.00 0.00 C ATOM 325 CG LYS A 21 11.065 -1.832 -4.998 1.00 0.00 C ATOM 326 CD LYS A 21 12.034 -3.009 -5.181 1.00 0.00 C ATOM 327 CE LYS A 21 12.831 -3.244 -3.892 1.00 0.00 C ATOM 328 NZ LYS A 21 13.741 -4.414 -4.082 1.00 0.00 N ATOM 0 H LYS A 21 10.377 -1.838 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 21 9.389 -0.164 -4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.951 -3.127 -3.669 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.051 -2.620 -5.086 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.844 -1.386 -5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.539 -1.059 -4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.479 -3.909 -5.443 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.716 -2.803 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.410 -2.355 -3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.152 -3.428 -3.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.259 -4.598 -3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.180 -5.252 -4.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.418 -4.207 -4.844 1.00 0.00 H new ATOM 342 N CYS A 22 7.197 -2.161 -2.639 1.00 0.00 N ATOM 343 CA CYS A 22 5.781 -2.408 -2.544 1.00 0.00 C ATOM 344 C CYS A 22 5.001 -1.107 -2.435 1.00 0.00 C ATOM 345 O CYS A 22 3.992 -0.909 -3.112 1.00 0.00 O ATOM 346 CB CYS A 22 5.511 -3.271 -1.326 1.00 0.00 C ATOM 347 SG CYS A 22 3.741 -3.627 -1.193 1.00 0.00 S ATOM 0 H CYS A 22 7.776 -2.727 -2.019 1.00 0.00 H new ATOM 0 HA CYS A 22 5.454 -2.920 -3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.072 -4.202 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.856 -2.761 -0.426 1.00 0.00 H new ATOM 352 N ASN A 23 5.463 -0.223 -1.575 1.00 0.00 N ATOM 353 CA ASN A 23 4.801 1.054 -1.407 1.00 0.00 C ATOM 354 C ASN A 23 5.182 2.001 -2.535 1.00 0.00 C ATOM 355 O ASN A 23 4.323 2.566 -3.191 1.00 0.00 O ATOM 356 CB ASN A 23 5.172 1.668 -0.058 1.00 0.00 C ATOM 357 CG ASN A 23 6.664 1.933 -0.021 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.423 1.170 0.573 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.126 2.984 -0.627 1.00 0.00 N ATOM 0 H ASN A 23 6.285 -0.362 -0.987 1.00 0.00 H new ATOM 0 HA ASN A 23 3.723 0.892 -1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.622 2.597 0.095 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.891 0.994 0.751 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.126 3.182 -0.613 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.489 3.611 -1.117 1.00 0.00 H new ATOM 366 N LYS A 24 6.477 2.180 -2.749 1.00 0.00 N ATOM 367 CA LYS A 24 6.938 3.099 -3.776 1.00 0.00 C ATOM 368 C LYS A 24 6.246 2.817 -5.101 1.00 0.00 C ATOM 369 O LYS A 24 5.797 3.736 -5.769 1.00 0.00 O ATOM 370 CB LYS A 24 8.460 2.978 -3.942 1.00 0.00 C ATOM 371 CG LYS A 24 9.185 4.019 -3.080 1.00 0.00 C ATOM 372 CD LYS A 24 10.701 3.811 -3.199 1.00 0.00 C ATOM 373 CE LYS A 24 11.435 4.911 -2.428 1.00 0.00 C ATOM 374 NZ LYS A 24 11.443 4.572 -0.976 1.00 0.00 N ATOM 0 H LYS A 24 7.218 1.707 -2.232 1.00 0.00 H new ATOM 0 HA LYS A 24 6.690 4.115 -3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.783 1.976 -3.659 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.728 3.116 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.918 5.025 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.874 3.926 -2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.975 2.832 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.999 3.828 -4.247 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.456 5.010 -2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.945 5.872 -2.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.941 5.317 -0.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.465 4.498 -0.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.929 3.664 -0.834 1.00 0.00 H new ATOM 388 N THR A 25 6.155 1.554 -5.473 1.00 0.00 N ATOM 389 CA THR A 25 5.512 1.197 -6.722 1.00 0.00 C ATOM 390 C THR A 25 4.038 1.559 -6.665 1.00 0.00 C ATOM 391 O THR A 25 3.451 2.026 -7.648 1.00 0.00 O ATOM 392 CB THR A 25 5.694 -0.291 -6.992 1.00 0.00 C ATOM 393 OG1 THR A 25 5.307 -0.581 -8.328 1.00 0.00 O ATOM 394 CG2 THR A 25 4.838 -1.110 -6.026 1.00 0.00 C ATOM 0 H THR A 25 6.514 0.766 -4.934 1.00 0.00 H new ATOM 0 HA THR A 25 5.973 1.754 -7.538 1.00 0.00 H new ATOM 0 HB THR A 25 6.742 -0.552 -6.848 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.425 -1.538 -8.502 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.976 -2.172 -6.228 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.138 -0.894 -5.001 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.788 -0.849 -6.159 1.00 0.00 H new ATOM 402 N CYS A 26 3.443 1.359 -5.498 1.00 0.00 N ATOM 403 CA CYS A 26 2.039 1.685 -5.327 1.00 0.00 C ATOM 404 C CYS A 26 1.818 3.184 -5.503 1.00 0.00 C ATOM 405 O CYS A 26 0.785 3.615 -6.005 1.00 0.00 O ATOM 406 CB CYS A 26 1.564 1.251 -3.945 1.00 0.00 C ATOM 407 SG CYS A 26 1.341 -0.541 -3.899 1.00 0.00 S ATOM 0 H CYS A 26 3.902 0.979 -4.670 1.00 0.00 H new ATOM 0 HA CYS A 26 1.464 1.152 -6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.290 1.554 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.625 1.748 -3.702 1.00 0.00 H new ATOM 412 N ILE A 27 2.800 3.969 -5.090 1.00 0.00 N ATOM 413 CA ILE A 27 2.720 5.416 -5.205 1.00 0.00 C ATOM 414 C ILE A 27 2.645 5.819 -6.668 1.00 0.00 C ATOM 415 O ILE A 27 1.968 6.782 -7.026 1.00 0.00 O ATOM 416 CB ILE A 27 3.954 6.061 -4.562 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.087 5.602 -3.098 1.00 0.00 C ATOM 418 CG2 ILE A 27 3.861 7.587 -4.650 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.319 6.513 -2.147 1.00 0.00 C ATOM 0 H ILE A 27 3.665 3.627 -4.671 1.00 0.00 H new ATOM 0 HA ILE A 27 1.822 5.759 -4.690 1.00 0.00 H new ATOM 0 HB ILE A 27 4.845 5.743 -5.104 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.717 4.581 -3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.140 5.587 -2.816 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.743 8.032 -4.190 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.806 7.888 -5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.968 7.928 -4.127 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.438 6.155 -1.124 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.707 7.529 -2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.262 6.508 -2.412 1.00 0.00 H new ATOM 431 N GLU A 28 3.370 5.091 -7.511 1.00 0.00 N ATOM 432 CA GLU A 28 3.394 5.409 -8.930 1.00 0.00 C ATOM 433 C GLU A 28 2.026 5.180 -9.559 1.00 0.00 C ATOM 434 O GLU A 28 1.623 5.896 -10.475 1.00 0.00 O ATOM 435 CB GLU A 28 4.426 4.553 -9.673 1.00 0.00 C ATOM 436 CG GLU A 28 5.703 4.454 -8.846 1.00 0.00 C ATOM 437 CD GLU A 28 6.789 3.703 -9.616 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.526 3.305 -10.739 1.00 0.00 O ATOM 439 OE2 GLU A 28 7.869 3.543 -9.072 1.00 0.00 O ATOM 0 H GLU A 28 3.940 4.289 -7.240 1.00 0.00 H new ATOM 0 HA GLU A 28 3.668 6.460 -9.018 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.022 3.557 -9.857 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.645 4.993 -10.646 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.056 5.453 -8.592 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.495 3.941 -7.907 1.00 0.00 H new ATOM 446 N SER A 29 1.328 4.166 -9.065 1.00 0.00 N ATOM 447 CA SER A 29 0.011 3.821 -9.584 1.00 0.00 C ATOM 448 C SER A 29 -1.018 4.852 -9.149 1.00 0.00 C ATOM 449 O SER A 29 -2.188 4.770 -9.517 1.00 0.00 O ATOM 450 CB SER A 29 -0.404 2.442 -9.079 1.00 0.00 C ATOM 451 OG SER A 29 0.671 1.530 -9.255 1.00 0.00 O ATOM 0 H SER A 29 1.652 3.568 -8.305 1.00 0.00 H new ATOM 0 HA SER A 29 0.061 3.808 -10.673 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.680 2.496 -8.026 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.283 2.094 -9.621 1.00 0.00 H new ATOM 0 HG SER A 29 0.406 0.645 -8.929 1.00 0.00 H new ATOM 457 N ASN A 30 -0.557 5.815 -8.363 1.00 0.00 N ATOM 458 CA ASN A 30 -1.416 6.880 -7.856 1.00 0.00 C ATOM 459 C ASN A 30 -2.258 6.383 -6.682 1.00 0.00 C ATOM 460 O ASN A 30 -3.399 6.809 -6.497 1.00 0.00 O ATOM 461 CB ASN A 30 -2.341 7.388 -8.967 1.00 0.00 C ATOM 462 CG ASN A 30 -1.607 7.413 -10.303 1.00 0.00 C ATOM 463 OD1 ASN A 30 -0.635 8.150 -10.465 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.017 6.646 -11.276 1.00 0.00 N ATOM 0 H ASN A 30 0.415 5.882 -8.060 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.778 7.695 -7.514 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.219 6.746 -9.040 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.697 8.389 -8.722 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.532 6.657 -12.173 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.823 6.036 -11.139 1.00 0.00 H new ATOM 471 N PHE A 31 -1.684 5.479 -5.892 1.00 0.00 N ATOM 472 CA PHE A 31 -2.374 4.917 -4.730 1.00 0.00 C ATOM 473 C PHE A 31 -1.745 5.440 -3.443 1.00 0.00 C ATOM 474 O PHE A 31 -0.621 5.944 -3.445 1.00 0.00 O ATOM 475 CB PHE A 31 -2.284 3.382 -4.765 1.00 0.00 C ATOM 476 CG PHE A 31 -3.365 2.820 -5.668 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.422 3.214 -7.009 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.308 1.913 -5.165 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.420 2.706 -7.847 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.306 1.403 -6.006 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.362 1.802 -7.346 1.00 0.00 C ATOM 0 H PHE A 31 -0.741 5.118 -6.034 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.421 5.218 -4.760 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.302 3.075 -5.125 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.394 2.980 -3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.695 3.911 -7.398 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.265 1.607 -4.130 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.463 3.012 -8.882 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.032 0.702 -5.620 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.133 1.412 -7.994 1.00 0.00 H new ATOM 491 N ALA A 32 -2.479 5.310 -2.347 1.00 0.00 N ATOM 492 CA ALA A 32 -1.990 5.762 -1.051 1.00 0.00 C ATOM 493 C ALA A 32 -0.845 4.873 -0.564 1.00 0.00 C ATOM 494 O ALA A 32 -0.614 4.740 0.637 1.00 0.00 O ATOM 495 CB ALA A 32 -3.135 5.741 -0.038 1.00 0.00 C ATOM 0 H ALA A 32 -3.412 4.897 -2.328 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.613 6.779 -1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.769 6.079 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.932 6.403 -0.376 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -3.521 4.726 0.054 1.00 0.00 H new ATOM 501 N GLY A 33 -0.135 4.267 -1.514 1.00 0.00 N ATOM 502 CA GLY A 33 0.985 3.388 -1.197 1.00 0.00 C ATOM 503 C GLY A 33 0.502 1.963 -0.960 1.00 0.00 C ATOM 504 O GLY A 33 -0.676 1.659 -1.148 1.00 0.00 O ATOM 0 H GLY A 33 -0.318 4.370 -2.512 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.707 3.401 -2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.501 3.754 -0.310 1.00 0.00 H new ATOM 508 N GLY A 34 1.420 1.090 -0.560 1.00 0.00 N ATOM 509 CA GLY A 34 1.085 -0.308 -0.314 1.00 0.00 C ATOM 510 C GLY A 34 2.009 -0.909 0.732 1.00 0.00 C ATOM 511 O GLY A 34 2.980 -0.281 1.156 1.00 0.00 O ATOM 0 H GLY A 34 2.400 1.325 -0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.051 -0.385 0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.163 -0.874 -1.242 1.00 0.00 H new ATOM 515 N LYS A 35 1.690 -2.125 1.151 1.00 0.00 N ATOM 516 CA LYS A 35 2.485 -2.812 2.158 1.00 0.00 C ATOM 517 C LYS A 35 2.302 -4.321 2.049 1.00 0.00 C ATOM 518 O LYS A 35 1.560 -4.811 1.196 1.00 0.00 O ATOM 519 CB LYS A 35 2.054 -2.350 3.551 1.00 0.00 C ATOM 520 CG LYS A 35 0.518 -2.254 3.609 1.00 0.00 C ATOM 521 CD LYS A 35 0.048 -2.424 5.054 1.00 0.00 C ATOM 522 CE LYS A 35 -1.447 -2.112 5.156 1.00 0.00 C ATOM 523 NZ LYS A 35 -1.870 -2.183 6.583 1.00 0.00 N ATOM 0 H LYS A 35 0.888 -2.655 0.810 1.00 0.00 H new ATOM 0 HA LYS A 35 3.536 -2.573 1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.414 -3.050 4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.498 -1.381 3.778 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.189 -1.291 3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.071 -3.022 2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.239 -3.443 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.612 -1.761 5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.651 -1.120 4.753 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.020 -2.822 4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.886 -1.971 6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.688 -3.138 6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.331 -1.489 7.140 1.00 0.00 H new ATOM 537 N CYS A 36 2.975 -5.053 2.936 1.00 0.00 N ATOM 538 CA CYS A 36 2.882 -6.510 2.963 1.00 0.00 C ATOM 539 C CYS A 36 2.073 -6.963 4.179 1.00 0.00 C ATOM 540 O CYS A 36 2.379 -6.599 5.313 1.00 0.00 O ATOM 541 CB CYS A 36 4.288 -7.117 2.995 1.00 0.00 C ATOM 542 SG CYS A 36 4.896 -7.309 1.297 1.00 0.00 S ATOM 0 H CYS A 36 3.592 -4.659 3.646 1.00 0.00 H new ATOM 0 HA CYS A 36 2.372 -6.854 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.961 -6.475 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.268 -8.084 3.498 1.00 0.00 H new ATOM 547 N VAL A 37 1.034 -7.762 3.927 1.00 0.00 N ATOM 548 CA VAL A 37 0.175 -8.267 4.999 1.00 0.00 C ATOM 549 C VAL A 37 -0.220 -9.714 4.724 1.00 0.00 C ATOM 550 O VAL A 37 0.091 -10.262 3.667 1.00 0.00 O ATOM 551 CB VAL A 37 -1.080 -7.403 5.113 1.00 0.00 C ATOM 552 CG1 VAL A 37 -0.673 -5.945 5.338 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.901 -7.512 3.826 1.00 0.00 C ATOM 0 H VAL A 37 0.768 -8.072 2.992 1.00 0.00 H new ATOM 0 HA VAL A 37 0.728 -8.224 5.938 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.682 -7.748 5.953 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.567 -5.326 5.420 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.092 -5.867 6.257 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.070 -5.602 4.498 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.795 -6.894 3.911 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.302 -7.169 2.982 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.191 -8.550 3.666 1.00 0.00 H new ATOM 563 N HIS A 38 -0.905 -10.331 5.686 1.00 0.00 N ATOM 564 CA HIS A 38 -1.344 -11.721 5.544 1.00 0.00 C ATOM 565 C HIS A 38 -2.842 -11.782 5.279 1.00 0.00 C ATOM 566 O HIS A 38 -3.592 -10.896 5.689 1.00 0.00 O ATOM 567 CB HIS A 38 -1.032 -12.497 6.822 1.00 0.00 C ATOM 568 CG HIS A 38 0.424 -12.346 7.154 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.865 -11.608 8.240 1.00 0.00 N ATOM 570 CD2 HIS A 38 1.552 -12.839 6.552 1.00 0.00 C ATOM 571 CE1 HIS A 38 2.208 -11.678 8.258 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.677 -12.419 7.250 1.00 0.00 N ATOM 0 H HIS A 38 -1.168 -9.894 6.569 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.812 -12.165 4.702 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.644 -12.126 7.644 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.279 -13.550 6.690 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.564 -13.460 5.669 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.831 -11.195 8.996 1.00 0.00 H new ATOM 0 HE2 HIS A 38 3.652 -12.631 7.038 1.00 0.00 H new ATOM 580 N ILE A 39 -3.271 -12.839 4.591 1.00 0.00 N ATOM 581 CA ILE A 39 -4.688 -13.026 4.277 1.00 0.00 C ATOM 582 C ILE A 39 -5.140 -14.430 4.666 1.00 0.00 C ATOM 583 O ILE A 39 -4.557 -15.422 4.233 1.00 0.00 O ATOM 584 CB ILE A 39 -4.920 -12.815 2.779 1.00 0.00 C ATOM 585 CG1 ILE A 39 -4.603 -11.361 2.422 1.00 0.00 C ATOM 586 CG2 ILE A 39 -6.378 -13.123 2.430 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.585 -11.197 0.900 1.00 0.00 C ATOM 0 H ILE A 39 -2.660 -13.577 4.241 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.267 -12.297 4.844 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.271 -13.483 2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.349 -10.698 2.860 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.638 -11.076 2.840 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.537 -12.971 1.362 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.603 -14.158 2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.035 -12.459 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.359 -10.161 0.648 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.823 -11.849 0.473 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.560 -11.465 0.494 1.00 0.00 H new ATOM 599 N GLY A 40 -6.191 -14.502 5.473 1.00 0.00 N ATOM 600 CA GLY A 40 -6.726 -15.790 5.898 1.00 0.00 C ATOM 601 C GLY A 40 -5.741 -16.532 6.787 1.00 0.00 C ATOM 602 O GLY A 40 -5.807 -17.754 6.917 1.00 0.00 O ATOM 0 H GLY A 40 -6.687 -13.691 5.844 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.661 -15.638 6.436 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.957 -16.397 5.023 1.00 0.00 H new ATOM 606 N GLN A 41 -4.826 -15.786 7.387 1.00 0.00 N ATOM 607 CA GLN A 41 -3.823 -16.375 8.261 1.00 0.00 C ATOM 608 C GLN A 41 -3.004 -17.419 7.510 1.00 0.00 C ATOM 609 O GLN A 41 -2.649 -18.461 8.061 1.00 0.00 O ATOM 610 CB GLN A 41 -4.489 -17.024 9.480 1.00 0.00 C ATOM 611 CG GLN A 41 -5.234 -15.963 10.295 1.00 0.00 C ATOM 612 CD GLN A 41 -4.246 -14.965 10.885 1.00 0.00 C ATOM 613 OE1 GLN A 41 -3.244 -15.361 11.480 1.00 0.00 O ATOM 614 NE2 GLN A 41 -4.469 -13.686 10.756 1.00 0.00 N ATOM 0 H GLN A 41 -4.757 -14.773 7.285 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.159 -15.579 8.599 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.183 -17.799 9.156 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.736 -17.509 10.101 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.952 -15.444 9.660 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.802 -16.440 11.094 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.300 -13.360 10.262 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.812 -13.012 11.149 1.00 0.00 H new ATOM 623 N SER A 42 -2.712 -17.134 6.245 1.00 0.00 N ATOM 624 CA SER A 42 -1.937 -18.052 5.417 1.00 0.00 C ATOM 625 C SER A 42 -0.448 -17.889 5.670 1.00 0.00 C ATOM 626 O SER A 42 0.364 -18.699 5.225 1.00 0.00 O ATOM 627 CB SER A 42 -2.224 -17.765 3.951 1.00 0.00 C ATOM 628 OG SER A 42 -3.542 -18.188 3.643 1.00 0.00 O ATOM 0 H SER A 42 -2.999 -16.277 5.772 1.00 0.00 H new ATOM 0 HA SER A 42 -2.224 -19.072 5.670 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.114 -16.700 3.748 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.505 -18.286 3.318 1.00 0.00 H new ATOM 0 HG SER A 42 -4.163 -17.441 3.770 1.00 0.00 H new ATOM 634 N LEU A 43 -0.099 -16.832 6.383 1.00 0.00 N ATOM 635 CA LEU A 43 1.290 -16.552 6.691 1.00 0.00 C ATOM 636 C LEU A 43 2.049 -16.165 5.416 1.00 0.00 C ATOM 637 O LEU A 43 3.258 -16.371 5.312 1.00 0.00 O ATOM 638 CB LEU A 43 1.916 -17.800 7.347 1.00 0.00 C ATOM 639 CG LEU A 43 2.883 -17.400 8.469 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.457 -18.659 9.129 1.00 0.00 C ATOM 641 CD2 LEU A 43 4.022 -16.574 7.881 1.00 0.00 C ATOM 0 H LEU A 43 -0.761 -16.153 6.759 1.00 0.00 H new ATOM 0 HA LEU A 43 1.354 -15.713 7.384 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.129 -18.438 7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.446 -18.384 6.595 1.00 0.00 H new ATOM 0 HG LEU A 43 2.349 -16.812 9.216 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.143 -18.372 9.925 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.645 -19.253 9.547 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.992 -19.249 8.384 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.711 -16.288 8.675 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.553 -17.165 7.135 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.617 -15.678 7.412 1.00 0.00 H new ATOM 653 N ASP A 44 1.332 -15.596 4.448 1.00 0.00 N ATOM 654 CA ASP A 44 1.940 -15.166 3.189 1.00 0.00 C ATOM 655 C ASP A 44 1.926 -13.647 3.096 1.00 0.00 C ATOM 656 O ASP A 44 0.918 -13.010 3.399 1.00 0.00 O ATOM 657 CB ASP A 44 1.176 -15.775 2.017 1.00 0.00 C ATOM 658 CG ASP A 44 1.428 -17.278 1.974 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.341 -17.724 2.651 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.704 -17.964 1.271 1.00 0.00 O ATOM 0 H ASP A 44 0.329 -15.422 4.511 1.00 0.00 H new ATOM 0 HA ASP A 44 2.975 -15.507 3.154 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.109 -15.577 2.122 1.00 0.00 H new ATOM 0 HB3 ASP A 44 1.495 -15.315 1.082 1.00 0.00 H new ATOM 665 N PHE A 45 3.042 -13.063 2.673 1.00 0.00 N ATOM 666 CA PHE A 45 3.127 -11.615 2.550 1.00 0.00 C ATOM 667 C PHE A 45 2.730 -11.197 1.139 1.00 0.00 C ATOM 668 O PHE A 45 3.405 -11.534 0.165 1.00 0.00 O ATOM 669 CB PHE A 45 4.558 -11.160 2.841 1.00 0.00 C ATOM 670 CG PHE A 45 4.845 -11.266 4.325 1.00 0.00 C ATOM 671 CD1 PHE A 45 4.162 -10.445 5.231 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.801 -12.179 4.796 1.00 0.00 C ATOM 673 CE1 PHE A 45 4.429 -10.536 6.602 1.00 0.00 C ATOM 674 CE2 PHE A 45 6.070 -12.268 6.169 1.00 0.00 C ATOM 675 CZ PHE A 45 5.385 -11.447 7.072 1.00 0.00 C ATOM 0 H PHE A 45 3.891 -13.565 2.412 1.00 0.00 H new ATOM 0 HA PHE A 45 2.449 -11.150 3.266 1.00 0.00 H new ATOM 0 HB2 PHE A 45 5.264 -11.773 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.696 -10.131 2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.427 -9.740 4.871 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.330 -12.814 4.100 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.898 -9.904 7.298 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.806 -12.971 6.530 1.00 0.00 H new ATOM 0 HZ PHE A 45 5.593 -11.515 8.130 1.00 0.00 H new ATOM 685 N VAL A 46 1.636 -10.445 1.040 1.00 0.00 N ATOM 686 CA VAL A 46 1.135 -9.974 -0.249 1.00 0.00 C ATOM 687 C VAL A 46 1.275 -8.465 -0.335 1.00 0.00 C ATOM 688 O VAL A 46 0.920 -7.751 0.600 1.00 0.00 O ATOM 689 CB VAL A 46 -0.335 -10.368 -0.403 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.474 -11.872 -0.162 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.184 -9.598 0.614 1.00 0.00 C ATOM 0 H VAL A 46 1.078 -10.148 1.840 1.00 0.00 H new ATOM 0 HA VAL A 46 1.716 -10.432 -1.050 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.680 -10.125 -1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.519 -12.163 -0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.130 -12.414 -0.889 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.132 -12.112 0.845 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.231 -9.880 0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.849 -9.838 1.623 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.077 -8.527 0.441 1.00 0.00 H new ATOM 701 N CYS A 47 1.789 -7.987 -1.465 1.00 0.00 N ATOM 702 CA CYS A 47 1.974 -6.554 -1.663 1.00 0.00 C ATOM 703 C CYS A 47 0.758 -5.969 -2.343 1.00 0.00 C ATOM 704 O CYS A 47 0.446 -6.310 -3.487 1.00 0.00 O ATOM 705 CB CYS A 47 3.189 -6.299 -2.553 1.00 0.00 C ATOM 706 SG CYS A 47 3.286 -4.533 -2.940 1.00 0.00 S ATOM 0 H CYS A 47 2.083 -8.566 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 47 2.122 -6.088 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.099 -6.623 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.110 -6.881 -3.471 1.00 0.00 H new ATOM 711 N VAL A 48 0.058 -5.090 -1.635 1.00 0.00 N ATOM 712 CA VAL A 48 -1.135 -4.476 -2.191 1.00 0.00 C ATOM 713 C VAL A 48 -1.141 -2.983 -1.938 1.00 0.00 C ATOM 714 O VAL A 48 -0.620 -2.507 -0.931 1.00 0.00 O ATOM 715 CB VAL A 48 -2.382 -5.140 -1.585 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.605 -4.636 -0.156 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.608 -4.820 -2.444 1.00 0.00 C ATOM 0 H VAL A 48 0.294 -4.792 -0.689 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.142 -4.626 -3.271 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.231 -6.219 -1.560 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.491 -5.113 0.264 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.737 -4.881 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.746 -3.555 -0.169 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.489 -5.293 -2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.756 -3.741 -2.480 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.453 -5.198 -3.454 1.00 0.00 H new ATOM 727 N CYS A 49 -1.742 -2.252 -2.869 1.00 0.00 N ATOM 728 CA CYS A 49 -1.825 -0.800 -2.747 1.00 0.00 C ATOM 729 C CYS A 49 -3.181 -0.415 -2.174 1.00 0.00 C ATOM 730 O CYS A 49 -4.118 -1.216 -2.190 1.00 0.00 O ATOM 731 CB CYS A 49 -1.644 -0.113 -4.104 1.00 0.00 C ATOM 732 SG CYS A 49 -0.296 -0.883 -5.031 1.00 0.00 S ATOM 0 H CYS A 49 -2.175 -2.635 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.024 -0.472 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.569 -0.177 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.433 0.946 -3.956 1.00 0.00 H new ATOM 737 N PHE A 50 -3.282 0.808 -1.653 1.00 0.00 N ATOM 738 CA PHE A 50 -4.534 1.282 -1.060 1.00 0.00 C ATOM 739 C PHE A 50 -5.091 2.479 -1.836 1.00 0.00 C ATOM 740 O PHE A 50 -4.329 3.282 -2.375 1.00 0.00 O ATOM 741 CB PHE A 50 -4.299 1.694 0.400 1.00 0.00 C ATOM 742 CG PHE A 50 -4.234 0.461 1.267 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.403 -0.057 1.836 1.00 0.00 C ATOM 744 CD2 PHE A 50 -3.005 -0.165 1.491 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.341 -1.208 2.630 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.942 -1.315 2.282 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.110 -1.837 2.854 1.00 0.00 C ATOM 0 H PHE A 50 -2.519 1.484 -1.629 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.257 0.467 -1.104 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.371 2.260 0.484 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -5.103 2.347 0.738 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.351 0.430 1.663 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -2.105 0.240 1.053 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.242 -1.611 3.069 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.993 -1.802 2.453 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.061 -2.724 3.468 1.00 0.00 H new ATOM 757 N PRO A 51 -6.397 2.622 -1.892 1.00 0.00 N ATOM 758 CA PRO A 51 -7.047 3.759 -2.607 1.00 0.00 C ATOM 759 C PRO A 51 -6.744 5.102 -1.938 1.00 0.00 C ATOM 760 O PRO A 51 -6.469 5.162 -0.739 1.00 0.00 O ATOM 761 CB PRO A 51 -8.544 3.419 -2.535 1.00 0.00 C ATOM 762 CG PRO A 51 -8.682 2.543 -1.336 1.00 0.00 C ATOM 763 CD PRO A 51 -7.400 1.723 -1.286 1.00 0.00 C ATOM 0 HA PRO A 51 -6.686 3.871 -3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.149 4.320 -2.438 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.877 2.908 -3.438 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.806 3.135 -0.429 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.558 1.899 -1.418 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.134 1.455 -0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.496 0.792 -1.845 1.00 0.00 H new