USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 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 57 THR OG1 : rot 180:sc= -0.0419 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 25 THR OG1 : rot -40:sc= 1.37 USER MOD Set 2.2: A 27 CYS SG : rot -72:sc= 0.236 USER MOD Single : A 12 SER OG : rot 180:sc= 0.304 USER MOD Single : A 15 GLN : amide:sc= -0.797 X(o=-0.8,f=-0.63) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 77:sc= 0.924 USER MOD Single : A 23 SER OG : rot 75:sc= 1.16 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.81! K(o=-1.8!,f=0.31) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 5:sc= 0.0303 USER MOD Single : A 53 LYS NZ :NH3+ -173:sc= 0.757 (180deg=0.697) USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.857 -1.082 -1.050 1.00 0.00 N ATOM 110 CA SER A 12 16.670 -1.758 0.225 1.00 0.00 C ATOM 111 C SER A 12 15.462 -2.684 0.095 1.00 0.00 C ATOM 112 O SER A 12 14.746 -2.597 -0.904 1.00 0.00 O ATOM 113 CB SER A 12 16.460 -0.693 1.308 1.00 0.00 C ATOM 114 OG SER A 12 15.149 -0.178 1.251 1.00 0.00 O ATOM 0 HA SER A 12 17.537 -2.358 0.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.644 -1.126 2.291 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.180 0.115 1.175 1.00 0.00 H new ATOM 0 HG SER A 12 15.033 0.499 1.950 1.00 0.00 H new ATOM 120 N PRO A 13 15.192 -3.572 1.059 1.00 0.00 N ATOM 121 CA PRO A 13 14.059 -4.482 0.986 1.00 0.00 C ATOM 122 C PRO A 13 12.766 -3.694 1.082 1.00 0.00 C ATOM 123 O PRO A 13 11.733 -4.104 0.554 1.00 0.00 O ATOM 124 CB PRO A 13 14.195 -5.367 2.221 1.00 0.00 C ATOM 125 CG PRO A 13 14.889 -4.435 3.214 1.00 0.00 C ATOM 126 CD PRO A 13 15.910 -3.758 2.304 1.00 0.00 C ATOM 0 HA PRO A 13 14.043 -5.051 0.056 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.226 -5.704 2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.787 -6.259 2.019 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.198 -3.721 3.663 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.361 -4.980 4.032 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.247 -2.807 2.718 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.796 -4.377 2.166 1.00 0.00 H new ATOM 134 N GLU A 14 12.836 -2.553 1.765 1.00 0.00 N ATOM 135 CA GLU A 14 11.704 -1.671 1.930 1.00 0.00 C ATOM 136 C GLU A 14 11.461 -0.931 0.619 1.00 0.00 C ATOM 137 O GLU A 14 10.314 -0.758 0.214 1.00 0.00 O ATOM 138 CB GLU A 14 12.012 -0.699 3.066 1.00 0.00 C ATOM 139 CG GLU A 14 12.150 -1.412 4.411 1.00 0.00 C ATOM 140 CD GLU A 14 12.520 -0.432 5.522 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.724 0.505 5.764 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.598 -0.626 6.126 1.00 0.00 O ATOM 0 H GLU A 14 13.688 -2.221 2.218 1.00 0.00 H new ATOM 0 HA GLU A 14 10.802 -2.229 2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.935 -0.163 2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.219 0.046 3.131 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.213 -1.910 4.659 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.913 -2.187 4.338 1.00 0.00 H new ATOM 149 N GLN A 15 12.533 -0.494 -0.049 1.00 0.00 N ATOM 150 CA GLN A 15 12.441 0.234 -1.300 1.00 0.00 C ATOM 151 C GLN A 15 11.791 -0.608 -2.396 1.00 0.00 C ATOM 152 O GLN A 15 11.158 -0.065 -3.298 1.00 0.00 O ATOM 153 CB GLN A 15 13.855 0.651 -1.712 1.00 0.00 C ATOM 154 CG GLN A 15 13.826 1.902 -2.591 1.00 0.00 C ATOM 155 CD GLN A 15 13.180 3.060 -1.839 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.315 3.754 -2.365 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.602 3.270 -0.597 1.00 0.00 N ATOM 0 H GLN A 15 13.490 -0.641 0.272 1.00 0.00 H new ATOM 0 HA GLN A 15 11.810 1.112 -1.160 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.455 0.842 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.336 -0.165 -2.251 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.840 2.171 -2.886 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.271 1.699 -3.507 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.323 2.671 -0.195 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.205 4.030 -0.045 1.00 0.00 H new ATOM 166 N GLU A 16 11.933 -1.936 -2.332 1.00 0.00 N ATOM 167 CA GLU A 16 11.367 -2.810 -3.353 1.00 0.00 C ATOM 168 C GLU A 16 9.848 -2.882 -3.228 1.00 0.00 C ATOM 169 O GLU A 16 9.159 -3.149 -4.212 1.00 0.00 O ATOM 170 CB GLU A 16 11.963 -4.207 -3.206 1.00 0.00 C ATOM 171 CG GLU A 16 13.442 -4.212 -3.592 1.00 0.00 C ATOM 172 CD GLU A 16 13.621 -4.030 -5.097 1.00 0.00 C ATOM 173 OE1 GLU A 16 13.598 -5.059 -5.807 1.00 0.00 O ATOM 174 OE2 GLU A 16 13.779 -2.867 -5.530 1.00 0.00 O ATOM 0 H GLU A 16 12.432 -2.422 -1.587 1.00 0.00 H new ATOM 0 HA GLU A 16 11.609 -2.404 -4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.850 -4.548 -2.177 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.416 -4.908 -3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.961 -3.413 -3.062 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.899 -5.151 -3.280 1.00 0.00 H new ATOM 181 N ALA A 17 9.328 -2.643 -2.021 1.00 0.00 N ATOM 182 CA ALA A 17 7.891 -2.615 -1.788 1.00 0.00 C ATOM 183 C ALA A 17 7.345 -1.189 -1.805 1.00 0.00 C ATOM 184 O ALA A 17 6.170 -0.986 -2.102 1.00 0.00 O ATOM 185 CB ALA A 17 7.601 -3.303 -0.457 1.00 0.00 C ATOM 0 H ALA A 17 9.890 -2.466 -1.188 1.00 0.00 H new ATOM 0 HA ALA A 17 7.386 -3.148 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.528 -3.291 -0.267 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.951 -4.335 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.117 -2.776 0.345 1.00 0.00 H new ATOM 191 N ILE A 18 8.185 -0.197 -1.490 1.00 0.00 N ATOM 192 CA ILE A 18 7.766 1.195 -1.413 1.00 0.00 C ATOM 193 C ILE A 18 7.677 1.831 -2.801 1.00 0.00 C ATOM 194 O ILE A 18 6.839 2.705 -3.021 1.00 0.00 O ATOM 195 CB ILE A 18 8.732 1.953 -0.491 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.472 1.532 0.961 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.564 3.470 -0.632 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.598 1.976 1.898 1.00 0.00 C ATOM 0 H ILE A 18 9.173 -0.343 -1.282 1.00 0.00 H new ATOM 0 HA ILE A 18 6.762 1.250 -0.992 1.00 0.00 H new ATOM 0 HB ILE A 18 9.754 1.704 -0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.529 1.961 1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.365 0.448 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.262 3.977 0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.766 3.764 -1.662 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.544 3.749 -0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.372 1.657 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.537 1.526 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.688 3.062 1.870 1.00 0.00 H new ATOM 210 N GLU A 19 8.519 1.416 -3.751 1.00 0.00 N ATOM 211 CA GLU A 19 8.467 1.995 -5.085 1.00 0.00 C ATOM 212 C GLU A 19 7.173 1.596 -5.791 1.00 0.00 C ATOM 213 O GLU A 19 6.600 2.412 -6.510 1.00 0.00 O ATOM 214 CB GLU A 19 9.681 1.548 -5.902 1.00 0.00 C ATOM 215 CG GLU A 19 10.943 2.284 -5.449 1.00 0.00 C ATOM 216 CD GLU A 19 12.170 1.795 -6.215 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.310 0.564 -6.372 1.00 0.00 O ATOM 218 OE2 GLU A 19 12.971 2.656 -6.648 1.00 0.00 O ATOM 0 H GLU A 19 9.229 0.696 -3.621 1.00 0.00 H new ATOM 0 HA GLU A 19 8.488 3.081 -4.994 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.823 0.473 -5.792 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.503 1.740 -6.960 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.818 3.356 -5.603 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.093 2.131 -4.380 1.00 0.00 H new ATOM 225 N SER A 20 6.703 0.361 -5.590 1.00 0.00 N ATOM 226 CA SER A 20 5.487 -0.126 -6.216 1.00 0.00 C ATOM 227 C SER A 20 4.247 0.421 -5.516 1.00 0.00 C ATOM 228 O SER A 20 3.175 0.465 -6.116 1.00 0.00 O ATOM 229 CB SER A 20 5.501 -1.647 -6.137 1.00 0.00 C ATOM 230 OG SER A 20 6.593 -2.155 -6.876 1.00 0.00 O ATOM 0 H SER A 20 7.161 -0.323 -4.987 1.00 0.00 H new ATOM 0 HA SER A 20 5.450 0.209 -7.253 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.574 -1.966 -5.097 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.567 -2.049 -6.529 1.00 0.00 H new ATOM 0 HG SER A 20 6.599 -3.133 -6.821 1.00 0.00 H new ATOM 236 N PHE A 21 4.380 0.839 -4.255 1.00 0.00 N ATOM 237 CA PHE A 21 3.273 1.429 -3.519 1.00 0.00 C ATOM 238 C PHE A 21 3.018 2.841 -4.033 1.00 0.00 C ATOM 239 O PHE A 21 1.882 3.213 -4.311 1.00 0.00 O ATOM 240 CB PHE A 21 3.639 1.464 -2.039 1.00 0.00 C ATOM 241 CG PHE A 21 2.496 1.805 -1.103 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.010 3.117 -1.029 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.917 0.809 -0.301 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.924 3.424 -0.195 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.832 1.113 0.532 1.00 0.00 C ATOM 246 CZ PHE A 21 0.331 2.421 0.579 1.00 0.00 C ATOM 0 H PHE A 21 5.250 0.777 -3.726 1.00 0.00 H new ATOM 0 HA PHE A 21 2.367 0.838 -3.657 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.042 0.491 -1.757 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.436 2.193 -1.895 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.473 3.896 -1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.310 -0.197 -0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.546 4.435 -0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.382 0.340 1.137 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.512 2.654 1.212 1.00 0.00 H new ATOM 256 N THR A 22 4.093 3.625 -4.162 1.00 0.00 N ATOM 257 CA THR A 22 4.039 4.995 -4.662 1.00 0.00 C ATOM 258 C THR A 22 3.784 5.018 -6.167 1.00 0.00 C ATOM 259 O THR A 22 3.587 6.081 -6.753 1.00 0.00 O ATOM 260 CB THR A 22 5.360 5.714 -4.380 1.00 0.00 C ATOM 261 OG1 THR A 22 5.937 5.269 -3.168 1.00 0.00 O ATOM 262 CG2 THR A 22 5.159 7.220 -4.245 1.00 0.00 C ATOM 0 H THR A 22 5.035 3.319 -3.918 1.00 0.00 H new ATOM 0 HA THR A 22 3.221 5.501 -4.150 1.00 0.00 H new ATOM 0 HB THR A 22 6.011 5.489 -5.225 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.355 4.393 -3.307 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.118 7.699 -4.045 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.742 7.616 -5.171 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.473 7.423 -3.422 1.00 0.00 H new ATOM 270 N SER A 23 3.791 3.845 -6.808 1.00 0.00 N ATOM 271 CA SER A 23 3.497 3.750 -8.229 1.00 0.00 C ATOM 272 C SER A 23 2.005 3.532 -8.462 1.00 0.00 C ATOM 273 O SER A 23 1.507 3.752 -9.563 1.00 0.00 O ATOM 274 CB SER A 23 4.263 2.585 -8.840 1.00 0.00 C ATOM 275 OG SER A 23 5.648 2.853 -8.863 1.00 0.00 O ATOM 0 H SER A 23 3.998 2.952 -6.360 1.00 0.00 H new ATOM 0 HA SER A 23 3.800 4.686 -8.699 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.073 1.678 -8.266 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.907 2.401 -9.854 1.00 0.00 H new ATOM 0 HG SER A 23 6.012 2.769 -7.957 1.00 0.00 H new ATOM 281 N LEU A 24 1.297 3.094 -7.418 1.00 0.00 N ATOM 282 CA LEU A 24 -0.124 2.791 -7.480 1.00 0.00 C ATOM 283 C LEU A 24 -0.922 3.710 -6.564 1.00 0.00 C ATOM 284 O LEU A 24 -2.151 3.720 -6.608 1.00 0.00 O ATOM 285 CB LEU A 24 -0.324 1.330 -7.091 1.00 0.00 C ATOM 286 CG LEU A 24 0.259 0.368 -8.134 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.127 -1.065 -7.631 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.479 0.473 -9.472 1.00 0.00 C ATOM 0 H LEU A 24 1.706 2.940 -6.496 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.487 2.956 -8.494 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.147 1.145 -6.125 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.389 1.130 -6.970 1.00 0.00 H new ATOM 0 HG LEU A 24 1.304 0.637 -8.284 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.541 -1.750 -8.371 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.671 -1.173 -6.693 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.925 -1.298 -7.469 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.039 -0.223 -10.186 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.531 0.227 -9.328 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.393 1.490 -9.856 1.00 0.00 H new ATOM 300 N THR A 25 -0.218 4.481 -5.736 1.00 0.00 N ATOM 301 CA THR A 25 -0.807 5.524 -4.913 1.00 0.00 C ATOM 302 C THR A 25 0.055 6.770 -5.073 1.00 0.00 C ATOM 303 O THR A 25 1.219 6.665 -5.456 1.00 0.00 O ATOM 304 CB THR A 25 -0.879 5.103 -3.444 1.00 0.00 C ATOM 305 OG1 THR A 25 0.420 4.978 -2.923 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.621 3.777 -3.277 1.00 0.00 C ATOM 0 H THR A 25 0.792 4.393 -5.620 1.00 0.00 H new ATOM 0 HA THR A 25 -1.831 5.718 -5.233 1.00 0.00 H new ATOM 0 HB THR A 25 -1.428 5.873 -2.902 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.003 4.566 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.653 3.509 -2.221 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.638 3.879 -3.657 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.102 2.997 -3.834 1.00 0.00 H new ATOM 314 N LYS A 26 -0.493 7.953 -4.788 1.00 0.00 N ATOM 315 CA LYS A 26 0.220 9.204 -5.019 1.00 0.00 C ATOM 316 C LYS A 26 0.594 9.893 -3.709 1.00 0.00 C ATOM 317 O LYS A 26 0.749 11.110 -3.669 1.00 0.00 O ATOM 318 CB LYS A 26 -0.563 10.100 -5.983 1.00 0.00 C ATOM 319 CG LYS A 26 -0.789 9.404 -7.334 1.00 0.00 C ATOM 320 CD LYS A 26 0.517 8.969 -8.015 1.00 0.00 C ATOM 321 CE LYS A 26 1.439 10.166 -8.245 1.00 0.00 C ATOM 322 NZ LYS A 26 2.684 9.757 -8.922 1.00 0.00 N ATOM 0 H LYS A 26 -1.428 8.068 -4.397 1.00 0.00 H new ATOM 0 HA LYS A 26 1.169 8.980 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.524 10.361 -5.541 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.020 11.032 -6.138 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.422 8.529 -7.184 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.330 10.079 -7.997 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.024 8.228 -7.397 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.292 8.490 -8.968 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.924 10.915 -8.846 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.678 10.633 -7.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.291 10.589 -9.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.185 9.060 -8.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.455 9.333 -9.844 1.00 0.00 H new ATOM 336 N CYS A 27 0.739 9.109 -2.638 1.00 0.00 N ATOM 337 CA CYS A 27 1.211 9.611 -1.358 1.00 0.00 C ATOM 338 C CYS A 27 2.738 9.681 -1.370 1.00 0.00 C ATOM 339 O CYS A 27 3.376 9.390 -2.381 1.00 0.00 O ATOM 340 CB CYS A 27 0.705 8.695 -0.241 1.00 0.00 C ATOM 341 SG CYS A 27 1.456 7.057 -0.413 1.00 0.00 S ATOM 0 H CYS A 27 0.531 8.110 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 27 0.827 10.615 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.953 9.120 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.381 8.615 -0.286 1.00 0.00 H new ATOM 0 HG CYS A 27 0.934 6.445 -1.434 1.00 0.00 H new ATOM 347 N ASP A 28 3.337 10.063 -0.244 1.00 0.00 N ATOM 348 CA ASP A 28 4.786 10.101 -0.111 1.00 0.00 C ATOM 349 C ASP A 28 5.303 8.687 0.156 1.00 0.00 C ATOM 350 O ASP A 28 4.587 7.882 0.750 1.00 0.00 O ATOM 351 CB ASP A 28 5.144 11.073 1.010 1.00 0.00 C ATOM 352 CG ASP A 28 6.626 11.421 1.019 1.00 0.00 C ATOM 353 OD1 ASP A 28 7.011 12.325 0.242 1.00 0.00 O ATOM 354 OD2 ASP A 28 7.358 10.777 1.801 1.00 0.00 O ATOM 0 H ASP A 28 2.833 10.352 0.594 1.00 0.00 H new ATOM 0 HA ASP A 28 5.260 10.453 -1.027 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.559 11.986 0.897 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.870 10.635 1.970 1.00 0.00 H new ATOM 672 N ALA A 46 -1.402 -4.229 1.542 1.00 0.00 N ATOM 673 CA ALA A 46 -1.069 -2.899 2.025 1.00 0.00 C ATOM 674 C ALA A 46 -1.800 -1.823 1.231 1.00 0.00 C ATOM 675 O ALA A 46 -2.190 -0.798 1.788 1.00 0.00 O ATOM 676 CB ALA A 46 0.434 -2.712 1.863 1.00 0.00 C ATOM 0 HA ALA A 46 -1.371 -2.805 3.068 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.718 -1.721 2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.960 -3.469 2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.702 -2.812 0.811 1.00 0.00 H new ATOM 682 N LEU A 47 -1.991 -2.053 -0.072 1.00 0.00 N ATOM 683 CA LEU A 47 -2.689 -1.104 -0.920 1.00 0.00 C ATOM 684 C LEU A 47 -4.165 -1.050 -0.533 1.00 0.00 C ATOM 685 O LEU A 47 -4.794 -0.004 -0.644 1.00 0.00 O ATOM 686 CB LEU A 47 -2.517 -1.535 -2.377 1.00 0.00 C ATOM 687 CG LEU A 47 -1.096 -1.312 -2.898 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.011 -1.856 -4.322 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.735 0.168 -2.930 1.00 0.00 C ATOM 0 H LEU A 47 -1.669 -2.891 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.274 -0.104 -0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.772 -2.591 -2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.219 -0.981 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.403 -1.823 -2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.003 -1.705 -4.710 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.243 -2.921 -4.319 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.726 -1.331 -4.955 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.281 0.287 -3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.428 0.697 -3.584 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.800 0.580 -1.923 1.00 0.00 H new ATOM 701 N ASN A 48 -4.718 -2.178 -0.077 1.00 0.00 N ATOM 702 CA ASN A 48 -6.121 -2.266 0.297 1.00 0.00 C ATOM 703 C ASN A 48 -6.381 -1.441 1.547 1.00 0.00 C ATOM 704 O ASN A 48 -7.425 -0.808 1.668 1.00 0.00 O ATOM 705 CB ASN A 48 -6.489 -3.727 0.553 1.00 0.00 C ATOM 706 CG ASN A 48 -5.898 -4.611 -0.523 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.538 -4.923 -1.522 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.649 -5.009 -0.305 1.00 0.00 N ATOM 0 H ASN A 48 -4.202 -3.050 0.041 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.734 -1.875 -0.515 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.120 -4.036 1.531 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.573 -3.839 0.571 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.177 -5.603 -0.986 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.162 -4.720 0.544 1.00 0.00 H new ATOM 715 N ASP A 49 -5.426 -1.451 2.480 1.00 0.00 N ATOM 716 CA ASP A 49 -5.574 -0.680 3.710 1.00 0.00 C ATOM 717 C ASP A 49 -5.519 0.814 3.409 1.00 0.00 C ATOM 718 O ASP A 49 -6.058 1.623 4.163 1.00 0.00 O ATOM 719 CB ASP A 49 -4.470 -1.062 4.701 1.00 0.00 C ATOM 720 CG ASP A 49 -4.942 -0.917 6.143 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.989 -1.515 6.479 1.00 0.00 O ATOM 722 OD2 ASP A 49 -4.259 -0.209 6.917 1.00 0.00 O ATOM 0 H ASP A 49 -4.555 -1.977 2.407 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.543 -0.908 4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.157 -2.090 4.521 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.597 -0.430 4.537 1.00 0.00 H new ATOM 727 N TYR A 50 -4.868 1.183 2.303 1.00 0.00 N ATOM 728 CA TYR A 50 -4.802 2.560 1.857 1.00 0.00 C ATOM 729 C TYR A 50 -6.057 2.918 1.059 1.00 0.00 C ATOM 730 O TYR A 50 -6.531 4.049 1.112 1.00 0.00 O ATOM 731 CB TYR A 50 -3.540 2.732 1.015 1.00 0.00 C ATOM 732 CG TYR A 50 -3.333 4.137 0.502 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.613 5.069 1.266 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.869 4.499 -0.740 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.442 6.377 0.788 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.703 5.805 -1.222 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.989 6.748 -0.458 1.00 0.00 C ATOM 738 OH TYR A 50 -2.832 8.020 -0.924 1.00 0.00 O ATOM 0 H TYR A 50 -4.374 0.528 1.697 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.758 3.234 2.712 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.675 2.442 1.612 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.585 2.049 0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.192 4.780 2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.410 3.772 -1.327 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.892 7.099 1.374 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.122 6.087 -2.177 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.270 8.105 -1.797 1.00 0.00 H new ATOM 748 N TYR A 51 -6.600 1.949 0.321 1.00 0.00 N ATOM 749 CA TYR A 51 -7.834 2.131 -0.432 1.00 0.00 C ATOM 750 C TYR A 51 -9.057 2.104 0.484 1.00 0.00 C ATOM 751 O TYR A 51 -10.174 2.361 0.037 1.00 0.00 O ATOM 752 CB TYR A 51 -7.941 1.061 -1.520 1.00 0.00 C ATOM 753 CG TYR A 51 -6.825 1.107 -2.540 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.330 2.348 -2.969 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.283 -0.081 -3.055 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.294 2.408 -3.910 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.250 -0.027 -4.006 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.753 1.217 -4.437 1.00 0.00 C ATOM 759 OH TYR A 51 -3.747 1.272 -5.356 1.00 0.00 O ATOM 0 H TYR A 51 -6.194 1.018 0.231 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.807 3.113 -0.904 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.949 0.078 -1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.895 1.175 -2.035 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.749 3.261 -2.572 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.660 -1.036 -2.720 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.910 3.365 -4.231 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.837 -0.941 -4.407 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.472 2.204 -5.485 1.00 0.00 H new ATOM 769 N ASP A 52 -8.854 1.795 1.766 1.00 0.00 N ATOM 770 CA ASP A 52 -9.911 1.804 2.759 1.00 0.00 C ATOM 771 C ASP A 52 -9.866 3.064 3.618 1.00 0.00 C ATOM 772 O ASP A 52 -10.890 3.468 4.170 1.00 0.00 O ATOM 773 CB ASP A 52 -9.708 0.600 3.676 1.00 0.00 C ATOM 774 CG ASP A 52 -10.042 -0.736 3.015 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.750 -0.723 1.983 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.586 -1.769 3.554 1.00 0.00 O ATOM 0 H ASP A 52 -7.942 1.531 2.139 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.871 1.770 2.243 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.671 0.580 4.012 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.328 0.722 4.564 1.00 0.00 H new ATOM 781 N LYS A 53 -8.686 3.680 3.738 1.00 0.00 N ATOM 782 CA LYS A 53 -8.471 4.753 4.699 1.00 0.00 C ATOM 783 C LYS A 53 -7.954 6.051 4.081 1.00 0.00 C ATOM 784 O LYS A 53 -7.975 7.083 4.747 1.00 0.00 O ATOM 785 CB LYS A 53 -7.480 4.235 5.732 1.00 0.00 C ATOM 786 CG LYS A 53 -8.020 2.986 6.427 1.00 0.00 C ATOM 787 CD LYS A 53 -6.947 2.476 7.374 1.00 0.00 C ATOM 788 CE LYS A 53 -7.416 1.178 8.029 1.00 0.00 C ATOM 789 NZ LYS A 53 -6.330 0.574 8.821 1.00 0.00 N ATOM 0 H LYS A 53 -7.866 3.449 3.177 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.433 5.013 5.140 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.531 4.005 5.248 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -7.281 5.010 6.472 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.933 3.219 6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.275 2.222 5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -6.018 2.305 6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.736 3.225 8.137 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -8.274 1.378 8.671 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.748 0.477 7.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.628 -0.363 9.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.482 0.474 8.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.113 1.184 9.635 1.00 0.00 H new ATOM 803 N GLU A 54 -7.494 6.018 2.828 1.00 0.00 N ATOM 804 CA GLU A 54 -6.906 7.186 2.179 1.00 0.00 C ATOM 805 C GLU A 54 -7.378 7.332 0.732 1.00 0.00 C ATOM 806 O GLU A 54 -6.820 8.135 -0.015 1.00 0.00 O ATOM 807 CB GLU A 54 -5.377 7.079 2.202 1.00 0.00 C ATOM 808 CG GLU A 54 -4.794 6.986 3.616 1.00 0.00 C ATOM 809 CD GLU A 54 -5.057 8.239 4.453 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.289 9.314 3.853 1.00 0.00 O ATOM 811 OE2 GLU A 54 -5.020 8.114 5.699 1.00 0.00 O ATOM 0 H GLU A 54 -7.519 5.185 2.240 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.231 8.067 2.733 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.073 6.200 1.633 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.952 7.947 1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.221 6.121 4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.719 6.819 3.550 1.00 0.00 H new ATOM 818 N ILE A 55 -8.392 6.569 0.322 1.00 0.00 N ATOM 819 CA ILE A 55 -8.862 6.580 -1.056 1.00 0.00 C ATOM 820 C ILE A 55 -9.414 7.960 -1.429 1.00 0.00 C ATOM 821 O ILE A 55 -10.000 8.648 -0.594 1.00 0.00 O ATOM 822 CB ILE A 55 -9.877 5.448 -1.256 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.198 5.302 -2.744 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.138 5.691 -0.421 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.066 4.075 -3.018 1.00 0.00 C ATOM 0 H ILE A 55 -8.904 5.933 0.933 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.031 6.396 -1.737 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.443 4.511 -0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -10.712 6.197 -3.095 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.270 5.225 -3.310 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.843 4.875 -0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.871 5.740 0.635 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.599 6.632 -0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.272 4.006 -4.086 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.541 3.177 -2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.005 4.165 -2.472 1.00 0.00 H new ATOM 837 N GLY A 56 -9.226 8.366 -2.688 1.00 0.00 N ATOM 838 CA GLY A 56 -9.607 9.691 -3.159 1.00 0.00 C ATOM 839 C GLY A 56 -11.087 9.813 -3.516 1.00 0.00 C ATOM 840 O GLY A 56 -11.553 10.914 -3.806 1.00 0.00 O ATOM 0 H GLY A 56 -8.804 7.780 -3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.366 10.424 -2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.009 9.941 -4.035 1.00 0.00 H new ATOM 844 N THR A 57 -11.831 8.705 -3.504 1.00 0.00 N ATOM 845 CA THR A 57 -13.244 8.706 -3.858 1.00 0.00 C ATOM 846 C THR A 57 -13.945 7.518 -3.212 1.00 0.00 C ATOM 847 O THR A 57 -13.289 6.571 -2.779 1.00 0.00 O ATOM 848 CB THR A 57 -13.397 8.661 -5.383 1.00 0.00 C ATOM 849 OG1 THR A 57 -14.761 8.754 -5.720 1.00 0.00 O ATOM 850 CG2 THR A 57 -12.832 7.368 -5.973 1.00 0.00 C ATOM 0 H THR A 57 -11.468 7.786 -3.249 1.00 0.00 H new ATOM 0 HA THR A 57 -13.707 9.621 -3.488 1.00 0.00 H new ATOM 0 HB THR A 57 -12.838 9.500 -5.797 1.00 0.00 H new ATOM 0 HG1 THR A 57 -14.860 8.727 -6.695 1.00 0.00 H new ATOM 0 HG21 THR A 57 -12.960 7.376 -7.055 1.00 0.00 H new ATOM 0 HG22 THR A 57 -11.771 7.292 -5.734 1.00 0.00 H new ATOM 0 HG23 THR A 57 -13.361 6.514 -5.551 1.00 0.00 H new ATOM 858 N PHE A 58 -15.277 7.562 -3.148 1.00 0.00 N ATOM 859 CA PHE A 58 -16.060 6.488 -2.563 1.00 0.00 C ATOM 860 C PHE A 58 -17.400 6.329 -3.280 1.00 0.00 C ATOM 861 O PHE A 58 -18.399 5.928 -2.683 1.00 0.00 O ATOM 862 CB PHE A 58 -16.226 6.723 -1.063 1.00 0.00 C ATOM 863 CG PHE A 58 -16.676 5.488 -0.318 1.00 0.00 C ATOM 864 CD1 PHE A 58 -16.059 4.257 -0.579 1.00 0.00 C ATOM 865 CD2 PHE A 58 -17.709 5.568 0.625 1.00 0.00 C ATOM 866 CE1 PHE A 58 -16.473 3.106 0.104 1.00 0.00 C ATOM 867 CE2 PHE A 58 -18.122 4.417 1.313 1.00 0.00 C ATOM 868 CZ PHE A 58 -17.505 3.185 1.051 1.00 0.00 C ATOM 0 H PHE A 58 -15.834 8.341 -3.500 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.527 5.546 -2.694 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -15.278 7.066 -0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -16.951 7.521 -0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.264 4.196 -1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -18.188 6.516 0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -15.998 2.158 -0.099 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -18.915 4.480 2.044 1.00 0.00 H new ATOM 0 HZ PHE A 58 -17.824 2.298 1.578 1.00 0.00 H new ATOM 878 N THR A 59 -17.415 6.651 -4.573 1.00 0.00 N ATOM 879 CA THR A 59 -18.613 6.587 -5.399 1.00 0.00 C ATOM 880 C THR A 59 -18.878 5.161 -5.870 1.00 0.00 C ATOM 881 O THR A 59 -17.979 4.321 -5.886 1.00 0.00 O ATOM 882 CB THR A 59 -18.491 7.537 -6.592 1.00 0.00 C ATOM 883 OG1 THR A 59 -17.354 7.211 -7.361 1.00 0.00 O ATOM 884 CG2 THR A 59 -18.375 8.987 -6.117 1.00 0.00 C ATOM 0 H THR A 59 -16.587 6.966 -5.078 1.00 0.00 H new ATOM 0 HA THR A 59 -19.462 6.902 -4.791 1.00 0.00 H new ATOM 0 HB THR A 59 -19.388 7.430 -7.202 1.00 0.00 H new ATOM 0 HG1 THR A 59 -17.287 7.824 -8.122 1.00 0.00 H new ATOM 0 HG21 THR A 59 -18.289 9.647 -6.980 1.00 0.00 H new ATOM 0 HG22 THR A 59 -19.262 9.254 -5.543 1.00 0.00 H new ATOM 0 HG23 THR A 59 -17.491 9.094 -5.489 1.00 0.00 H new