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 12 SER OG : rot 180:sc= 0.625 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.858 K(o=-0.23,f=0.33) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 84:sc= 1.14 USER MOD Single : A 23 SER OG : rot 100:sc= 1.24 USER MOD Single : A 25 THR OG1 : rot -55:sc= 1.15 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 13:sc= 0.307 USER MOD Single : A 48 ASN : amide:sc= -1.76! K(o=-1.8!,f=0.29) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0782 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 165:sc= 1.18 (180deg=1.13) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0196 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 17.016 -1.046 -1.108 1.00 0.00 N ATOM 110 CA SER A 12 16.741 -1.686 0.171 1.00 0.00 C ATOM 111 C SER A 12 15.526 -2.604 0.032 1.00 0.00 C ATOM 112 O SER A 12 14.828 -2.536 -0.980 1.00 0.00 O ATOM 113 CB SER A 12 16.519 -0.605 1.230 1.00 0.00 C ATOM 114 OG SER A 12 15.144 -0.350 1.425 1.00 0.00 O ATOM 0 HA SER A 12 17.586 -2.300 0.482 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.970 -0.918 2.172 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.021 0.313 0.926 1.00 0.00 H new ATOM 0 HG SER A 12 15.034 0.344 2.108 1.00 0.00 H new ATOM 120 N PRO A 13 15.251 -3.459 1.024 1.00 0.00 N ATOM 121 CA PRO A 13 14.147 -4.407 0.975 1.00 0.00 C ATOM 122 C PRO A 13 12.823 -3.673 1.100 1.00 0.00 C ATOM 123 O PRO A 13 11.797 -4.120 0.591 1.00 0.00 O ATOM 124 CB PRO A 13 14.354 -5.285 2.208 1.00 0.00 C ATOM 125 CG PRO A 13 14.992 -4.308 3.195 1.00 0.00 C ATOM 126 CD PRO A 13 15.961 -3.560 2.283 1.00 0.00 C ATOM 0 HA PRO A 13 14.125 -4.972 0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.413 -5.688 2.584 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.004 -6.135 1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.258 -3.643 3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.505 -4.821 4.009 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.206 -2.576 2.683 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.900 -4.101 2.169 1.00 0.00 H new ATOM 134 N GLU A 14 12.864 -2.536 1.788 1.00 0.00 N ATOM 135 CA GLU A 14 11.711 -1.681 1.944 1.00 0.00 C ATOM 136 C GLU A 14 11.499 -0.921 0.645 1.00 0.00 C ATOM 137 O GLU A 14 10.367 -0.622 0.279 1.00 0.00 O ATOM 138 CB GLU A 14 11.968 -0.730 3.113 1.00 0.00 C ATOM 139 CG GLU A 14 12.009 -1.470 4.448 1.00 0.00 C ATOM 140 CD GLU A 14 12.348 -0.518 5.595 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.576 0.444 5.803 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.381 -0.766 6.259 1.00 0.00 O ATOM 0 H GLU A 14 13.704 -2.188 2.251 1.00 0.00 H new ATOM 0 HA GLU A 14 10.811 -2.257 2.159 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.913 -0.209 2.957 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.187 0.029 3.142 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.044 -1.941 4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.750 -2.268 4.402 1.00 0.00 H new ATOM 149 N GLN A 15 12.585 -0.602 -0.064 1.00 0.00 N ATOM 150 CA GLN A 15 12.522 0.148 -1.312 1.00 0.00 C ATOM 151 C GLN A 15 11.900 -0.685 -2.418 1.00 0.00 C ATOM 152 O GLN A 15 11.319 -0.153 -3.361 1.00 0.00 O ATOM 153 CB GLN A 15 13.940 0.575 -1.700 1.00 0.00 C ATOM 154 CG GLN A 15 13.980 2.089 -1.855 1.00 0.00 C ATOM 155 CD GLN A 15 13.436 2.746 -0.592 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.707 3.733 -0.649 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.796 2.187 0.558 1.00 0.00 N ATOM 0 H GLN A 15 13.532 -0.859 0.215 1.00 0.00 H new ATOM 0 HA GLN A 15 11.894 1.028 -1.171 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.651 0.256 -0.937 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.236 0.094 -2.632 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.003 2.419 -2.037 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.388 2.392 -2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.403 1.368 0.559 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.465 2.577 1.440 1.00 0.00 H new ATOM 166 N GLU A 16 12.026 -2.002 -2.292 1.00 0.00 N ATOM 167 CA GLU A 16 11.473 -2.910 -3.285 1.00 0.00 C ATOM 168 C GLU A 16 9.965 -3.059 -3.127 1.00 0.00 C ATOM 169 O GLU A 16 9.296 -3.560 -4.029 1.00 0.00 O ATOM 170 CB GLU A 16 12.165 -4.271 -3.205 1.00 0.00 C ATOM 171 CG GLU A 16 13.607 -4.152 -3.683 1.00 0.00 C ATOM 172 CD GLU A 16 14.292 -5.518 -3.710 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.713 -5.979 -2.627 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.388 -6.092 -4.818 1.00 0.00 O ATOM 0 H GLU A 16 12.504 -2.460 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 16 11.658 -2.482 -4.271 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.143 -4.640 -2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.629 -4.997 -3.817 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.628 -3.711 -4.680 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.157 -3.479 -3.025 1.00 0.00 H new ATOM 181 N ALA A 17 9.437 -2.619 -1.985 1.00 0.00 N ATOM 182 CA ALA A 17 8.003 -2.612 -1.744 1.00 0.00 C ATOM 183 C ALA A 17 7.440 -1.189 -1.728 1.00 0.00 C ATOM 184 O ALA A 17 6.260 -0.992 -2.005 1.00 0.00 O ATOM 185 CB ALA A 17 7.731 -3.328 -0.424 1.00 0.00 C ATOM 0 H ALA A 17 9.992 -2.260 -1.208 1.00 0.00 H new ATOM 0 HA ALA A 17 7.499 -3.134 -2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.659 -3.332 -0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.093 -4.354 -0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.247 -2.809 0.384 1.00 0.00 H new ATOM 191 N ILE A 18 8.274 -0.190 -1.410 1.00 0.00 N ATOM 192 CA ILE A 18 7.843 1.198 -1.321 1.00 0.00 C ATOM 193 C ILE A 18 7.761 1.840 -2.701 1.00 0.00 C ATOM 194 O ILE A 18 6.891 2.680 -2.925 1.00 0.00 O ATOM 195 CB ILE A 18 8.806 1.962 -0.397 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.505 1.570 1.056 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.683 3.479 -0.572 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.612 2.027 2.007 1.00 0.00 C ATOM 0 H ILE A 18 9.264 -0.328 -1.209 1.00 0.00 H new ATOM 0 HA ILE A 18 6.839 1.239 -0.898 1.00 0.00 H new ATOM 0 HB ILE A 18 9.829 1.692 -0.660 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.557 2.011 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.390 0.488 1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.380 3.980 0.099 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.915 3.746 -1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.665 3.791 -0.337 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.362 1.731 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.555 1.565 1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.709 3.112 1.958 1.00 0.00 H new ATOM 210 N GLU A 19 8.636 1.473 -3.638 1.00 0.00 N ATOM 211 CA GLU A 19 8.604 2.121 -4.943 1.00 0.00 C ATOM 212 C GLU A 19 7.412 1.642 -5.767 1.00 0.00 C ATOM 213 O GLU A 19 6.951 2.374 -6.636 1.00 0.00 O ATOM 214 CB GLU A 19 9.926 1.906 -5.684 1.00 0.00 C ATOM 215 CG GLU A 19 11.033 2.711 -5.003 1.00 0.00 C ATOM 216 CD GLU A 19 12.355 2.670 -5.767 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.419 2.011 -6.830 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.311 3.312 -5.279 1.00 0.00 O ATOM 0 H GLU A 19 9.351 0.755 -3.523 1.00 0.00 H new ATOM 0 HA GLU A 19 8.479 3.193 -4.790 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.183 0.847 -5.689 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.826 2.215 -6.725 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.711 3.747 -4.900 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.189 2.324 -3.996 1.00 0.00 H new ATOM 225 N SER A 20 6.903 0.434 -5.505 1.00 0.00 N ATOM 226 CA SER A 20 5.737 -0.089 -6.195 1.00 0.00 C ATOM 227 C SER A 20 4.446 0.400 -5.545 1.00 0.00 C ATOM 228 O SER A 20 3.395 0.400 -6.181 1.00 0.00 O ATOM 229 CB SER A 20 5.807 -1.611 -6.138 1.00 0.00 C ATOM 230 OG SER A 20 6.937 -2.072 -6.850 1.00 0.00 O ATOM 0 H SER A 20 7.292 -0.202 -4.809 1.00 0.00 H new ATOM 0 HA SER A 20 5.734 0.260 -7.227 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.861 -1.942 -5.101 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.900 -2.041 -6.563 1.00 0.00 H new ATOM 0 HG SER A 20 6.974 -3.050 -6.806 1.00 0.00 H new ATOM 236 N PHE A 21 4.517 0.822 -4.279 1.00 0.00 N ATOM 237 CA PHE A 21 3.374 1.368 -3.567 1.00 0.00 C ATOM 238 C PHE A 21 3.104 2.780 -4.070 1.00 0.00 C ATOM 239 O PHE A 21 1.965 3.144 -4.359 1.00 0.00 O ATOM 240 CB PHE A 21 3.707 1.375 -2.074 1.00 0.00 C ATOM 241 CG PHE A 21 2.552 1.678 -1.139 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.923 2.932 -1.174 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.106 0.711 -0.226 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.844 3.207 -0.323 1.00 0.00 C ATOM 245 CE2 PHE A 21 1.024 0.983 0.622 1.00 0.00 C ATOM 246 CZ PHE A 21 0.391 2.230 0.574 1.00 0.00 C ATOM 0 H PHE A 21 5.373 0.792 -3.725 1.00 0.00 H new ATOM 0 HA PHE A 21 2.480 0.767 -3.735 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.118 0.401 -1.809 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.492 2.110 -1.900 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.272 3.689 -1.860 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.599 -0.249 -0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.361 4.172 -0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.678 0.229 1.314 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.444 2.439 1.226 1.00 0.00 H new ATOM 256 N THR A 22 4.173 3.573 -4.174 1.00 0.00 N ATOM 257 CA THR A 22 4.115 4.949 -4.658 1.00 0.00 C ATOM 258 C THR A 22 3.933 4.984 -6.174 1.00 0.00 C ATOM 259 O THR A 22 3.768 6.052 -6.759 1.00 0.00 O ATOM 260 CB THR A 22 5.410 5.683 -4.308 1.00 0.00 C ATOM 261 OG1 THR A 22 5.958 5.204 -3.096 1.00 0.00 O ATOM 262 CG2 THR A 22 5.171 7.179 -4.122 1.00 0.00 C ATOM 0 H THR A 22 5.114 3.271 -3.921 1.00 0.00 H new ATOM 0 HA THR A 22 3.265 5.436 -4.179 1.00 0.00 H new ATOM 0 HB THR A 22 6.092 5.504 -5.139 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.495 4.403 -3.273 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.112 7.670 -3.874 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.773 7.601 -5.045 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.456 7.336 -3.314 1.00 0.00 H new ATOM 270 N SER A 23 3.966 3.816 -6.825 1.00 0.00 N ATOM 271 CA SER A 23 3.707 3.726 -8.253 1.00 0.00 C ATOM 272 C SER A 23 2.222 3.517 -8.517 1.00 0.00 C ATOM 273 O SER A 23 1.748 3.748 -9.627 1.00 0.00 O ATOM 274 CB SER A 23 4.467 2.553 -8.851 1.00 0.00 C ATOM 275 OG SER A 23 5.849 2.820 -8.904 1.00 0.00 O ATOM 0 H SER A 23 4.171 2.922 -6.378 1.00 0.00 H new ATOM 0 HA SER A 23 4.035 4.659 -8.711 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.289 1.658 -8.255 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.094 2.347 -9.854 1.00 0.00 H new ATOM 0 HG SER A 23 6.295 2.386 -8.147 1.00 0.00 H new ATOM 281 N LEU A 24 1.491 3.079 -7.490 1.00 0.00 N ATOM 282 CA LEU A 24 0.077 2.766 -7.591 1.00 0.00 C ATOM 283 C LEU A 24 -0.756 3.736 -6.758 1.00 0.00 C ATOM 284 O LEU A 24 -1.972 3.816 -6.936 1.00 0.00 O ATOM 285 CB LEU A 24 -0.133 1.327 -7.125 1.00 0.00 C ATOM 286 CG LEU A 24 0.481 0.306 -8.090 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.341 -1.097 -7.501 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.212 0.331 -9.451 1.00 0.00 C ATOM 0 H LEU A 24 1.875 2.932 -6.557 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.250 2.868 -8.626 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.308 1.200 -6.136 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.201 1.132 -7.025 1.00 0.00 H new ATOM 0 HG LEU A 24 1.530 0.568 -8.227 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.777 -1.824 -8.186 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.860 -1.143 -6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.714 -1.326 -7.353 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.250 -0.406 -10.108 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.268 0.093 -9.326 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.113 1.323 -9.892 1.00 0.00 H new ATOM 300 N THR A 25 -0.099 4.468 -5.859 1.00 0.00 N ATOM 301 CA THR A 25 -0.712 5.545 -5.104 1.00 0.00 C ATOM 302 C THR A 25 0.183 6.770 -5.247 1.00 0.00 C ATOM 303 O THR A 25 1.377 6.636 -5.510 1.00 0.00 O ATOM 304 CB THR A 25 -0.903 5.167 -3.632 1.00 0.00 C ATOM 305 OG1 THR A 25 0.353 4.975 -3.019 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.733 3.894 -3.486 1.00 0.00 C ATOM 0 H THR A 25 0.886 4.323 -5.636 1.00 0.00 H new ATOM 0 HA THR A 25 -1.708 5.753 -5.494 1.00 0.00 H new ATOM 0 HB THR A 25 -1.436 5.984 -3.145 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.866 4.310 -3.525 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.849 3.655 -2.429 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.715 4.047 -3.933 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.228 3.071 -3.991 1.00 0.00 H new ATOM 314 N LYS A 26 -0.376 7.969 -5.077 1.00 0.00 N ATOM 315 CA LYS A 26 0.354 9.210 -5.314 1.00 0.00 C ATOM 316 C LYS A 26 0.694 9.927 -4.012 1.00 0.00 C ATOM 317 O LYS A 26 0.870 11.144 -3.992 1.00 0.00 O ATOM 318 CB LYS A 26 -0.402 10.087 -6.314 1.00 0.00 C ATOM 319 CG LYS A 26 -0.641 9.361 -7.646 1.00 0.00 C ATOM 320 CD LYS A 26 0.652 8.832 -8.281 1.00 0.00 C ATOM 321 CE LYS A 26 1.637 9.971 -8.543 1.00 0.00 C ATOM 322 NZ LYS A 26 2.878 9.470 -9.162 1.00 0.00 N ATOM 0 H LYS A 26 -1.340 8.104 -4.773 1.00 0.00 H new ATOM 0 HA LYS A 26 1.316 8.969 -5.766 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.359 10.384 -5.885 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.163 11.001 -6.495 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.326 8.529 -7.482 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.129 10.043 -8.343 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.110 8.094 -7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.421 8.324 -9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.175 10.712 -9.196 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.873 10.475 -7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.528 10.264 -9.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.329 8.781 -8.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.653 9.011 -10.068 1.00 0.00 H new ATOM 336 N CYS A 27 0.783 9.169 -2.917 1.00 0.00 N ATOM 337 CA CYS A 27 1.194 9.699 -1.626 1.00 0.00 C ATOM 338 C CYS A 27 2.719 9.736 -1.565 1.00 0.00 C ATOM 339 O CYS A 27 3.396 9.469 -2.556 1.00 0.00 O ATOM 340 CB CYS A 27 0.599 8.825 -0.520 1.00 0.00 C ATOM 341 SG CYS A 27 0.695 9.674 1.081 1.00 0.00 S ATOM 0 H CYS A 27 0.571 8.171 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 27 0.828 10.716 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.440 8.591 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.135 7.878 -0.469 1.00 0.00 H new ATOM 0 HG CYS A 27 0.992 10.925 0.891 1.00 0.00 H new ATOM 347 N ASP A 28 3.263 10.067 -0.396 1.00 0.00 N ATOM 348 CA ASP A 28 4.693 10.118 -0.184 1.00 0.00 C ATOM 349 C ASP A 28 5.235 8.718 0.116 1.00 0.00 C ATOM 350 O ASP A 28 4.511 7.888 0.666 1.00 0.00 O ATOM 351 CB ASP A 28 4.971 11.061 0.980 1.00 0.00 C ATOM 352 CG ASP A 28 4.603 12.499 0.630 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.364 13.116 -0.148 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.564 12.971 1.145 1.00 0.00 O ATOM 0 H ASP A 28 2.715 10.307 0.430 1.00 0.00 H new ATOM 0 HA ASP A 28 5.192 10.483 -1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.403 10.741 1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.026 11.009 1.249 1.00 0.00 H new ATOM 672 N ALA A 46 -1.262 -4.330 1.644 1.00 0.00 N ATOM 673 CA ALA A 46 -0.971 -3.010 2.172 1.00 0.00 C ATOM 674 C ALA A 46 -1.695 -1.911 1.395 1.00 0.00 C ATOM 675 O ALA A 46 -2.032 -0.877 1.964 1.00 0.00 O ATOM 676 CB ALA A 46 0.536 -2.809 2.083 1.00 0.00 C ATOM 0 HA ALA A 46 -1.320 -2.945 3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.795 -1.824 2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.041 -3.576 2.671 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.852 -2.883 1.042 1.00 0.00 H new ATOM 682 N LEU A 47 -1.938 -2.129 0.099 1.00 0.00 N ATOM 683 CA LEU A 47 -2.653 -1.148 -0.702 1.00 0.00 C ATOM 684 C LEU A 47 -4.123 -1.120 -0.300 1.00 0.00 C ATOM 685 O LEU A 47 -4.752 -0.069 -0.347 1.00 0.00 O ATOM 686 CB LEU A 47 -2.498 -1.495 -2.185 1.00 0.00 C ATOM 687 CG LEU A 47 -1.088 -1.232 -2.711 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.025 -1.677 -4.170 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.734 0.255 -2.646 1.00 0.00 C ATOM 0 H LEU A 47 -1.652 -2.967 -0.407 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.236 -0.156 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.747 -2.546 -2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.212 -0.912 -2.766 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.381 -1.785 -2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.024 -1.496 -4.563 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.254 -2.741 -4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.751 -1.112 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.276 0.406 -3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.440 0.824 -3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.786 0.596 -1.612 1.00 0.00 H new ATOM 701 N ASN A 48 -4.674 -2.268 0.100 1.00 0.00 N ATOM 702 CA ASN A 48 -6.072 -2.360 0.507 1.00 0.00 C ATOM 703 C ASN A 48 -6.292 -1.557 1.780 1.00 0.00 C ATOM 704 O ASN A 48 -7.345 -0.951 1.962 1.00 0.00 O ATOM 705 CB ASN A 48 -6.438 -3.825 0.749 1.00 0.00 C ATOM 706 CG ASN A 48 -5.879 -4.701 -0.348 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.538 -4.998 -1.339 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.632 -5.111 -0.157 1.00 0.00 N ATOM 0 H ASN A 48 -4.166 -3.151 0.150 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.705 -1.955 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.048 -4.148 1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.522 -3.933 0.791 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.177 -5.702 -0.853 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.128 -4.835 0.686 1.00 0.00 H new ATOM 715 N ASP A 49 -5.285 -1.556 2.657 1.00 0.00 N ATOM 716 CA ASP A 49 -5.363 -0.797 3.897 1.00 0.00 C ATOM 717 C ASP A 49 -5.378 0.700 3.596 1.00 0.00 C ATOM 718 O ASP A 49 -6.005 1.475 4.312 1.00 0.00 O ATOM 719 CB ASP A 49 -4.174 -1.149 4.788 1.00 0.00 C ATOM 720 CG ASP A 49 -4.421 -0.742 6.239 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.409 -1.245 6.819 1.00 0.00 O ATOM 722 OD2 ASP A 49 -3.621 0.066 6.759 1.00 0.00 O ATOM 0 H ASP A 49 -4.414 -2.070 2.528 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.285 -1.053 4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.985 -2.221 4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.279 -0.650 4.416 1.00 0.00 H new ATOM 727 N TYR A 50 -4.686 1.106 2.529 1.00 0.00 N ATOM 728 CA TYR A 50 -4.677 2.491 2.089 1.00 0.00 C ATOM 729 C TYR A 50 -5.986 2.826 1.374 1.00 0.00 C ATOM 730 O TYR A 50 -6.461 3.958 1.426 1.00 0.00 O ATOM 731 CB TYR A 50 -3.475 2.691 1.168 1.00 0.00 C ATOM 732 CG TYR A 50 -3.300 4.107 0.677 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.542 5.026 1.418 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.903 4.497 -0.528 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.383 6.339 0.950 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.753 5.809 -0.999 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.992 6.735 -0.260 1.00 0.00 C ATOM 738 OH TYR A 50 -2.848 8.014 -0.708 1.00 0.00 O ATOM 0 H TYR A 50 -4.121 0.483 1.952 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.593 3.162 2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.572 2.388 1.697 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.577 2.030 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.082 4.723 2.347 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.484 3.785 -1.094 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.795 7.047 1.516 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.220 6.108 -1.926 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.329 8.120 -1.555 1.00 0.00 H new ATOM 748 N TYR A 51 -6.576 1.834 0.706 1.00 0.00 N ATOM 749 CA TYR A 51 -7.853 1.978 0.027 1.00 0.00 C ATOM 750 C TYR A 51 -9.022 1.904 1.014 1.00 0.00 C ATOM 751 O TYR A 51 -10.178 2.038 0.617 1.00 0.00 O ATOM 752 CB TYR A 51 -7.984 0.914 -1.064 1.00 0.00 C ATOM 753 CG TYR A 51 -6.903 0.988 -2.121 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.425 2.237 -2.536 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.378 -0.191 -2.682 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.422 2.319 -3.508 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.371 -0.114 -3.657 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.890 1.143 -4.075 1.00 0.00 C ATOM 759 OH TYR A 51 -3.912 1.222 -5.022 1.00 0.00 O ATOM 0 H TYR A 51 -6.172 0.901 0.624 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.888 2.963 -0.438 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.960 -0.073 -0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.957 1.017 -1.544 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.832 3.140 -2.105 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.749 -1.154 -2.363 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.055 3.284 -3.824 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.965 -1.018 -4.087 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.658 0.319 -5.306 1.00 0.00 H new ATOM 769 N ASP A 52 -8.725 1.690 2.297 1.00 0.00 N ATOM 770 CA ASP A 52 -9.715 1.676 3.356 1.00 0.00 C ATOM 771 C ASP A 52 -9.597 2.908 4.242 1.00 0.00 C ATOM 772 O ASP A 52 -10.571 3.301 4.884 1.00 0.00 O ATOM 773 CB ASP A 52 -9.457 0.451 4.227 1.00 0.00 C ATOM 774 CG ASP A 52 -9.844 -0.868 3.559 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.647 -0.829 2.600 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.332 -1.915 4.018 1.00 0.00 O ATOM 0 H ASP A 52 -7.775 1.520 2.626 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.707 1.659 2.905 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.400 0.419 4.490 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.014 0.554 5.158 1.00 0.00 H new ATOM 781 N LYS A 53 -8.406 3.518 4.283 1.00 0.00 N ATOM 782 CA LYS A 53 -8.098 4.558 5.257 1.00 0.00 C ATOM 783 C LYS A 53 -7.637 5.871 4.625 1.00 0.00 C ATOM 784 O LYS A 53 -7.553 6.876 5.324 1.00 0.00 O ATOM 785 CB LYS A 53 -7.040 3.998 6.200 1.00 0.00 C ATOM 786 CG LYS A 53 -7.697 2.981 7.136 1.00 0.00 C ATOM 787 CD LYS A 53 -6.664 2.007 7.679 1.00 0.00 C ATOM 788 CE LYS A 53 -5.511 2.720 8.386 1.00 0.00 C ATOM 789 NZ LYS A 53 -4.499 1.748 8.841 1.00 0.00 N ATOM 0 H LYS A 53 -7.639 3.303 3.646 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.010 4.816 5.795 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.240 3.524 5.630 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.586 4.803 6.778 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.184 3.500 7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.473 2.435 6.601 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.146 1.321 8.375 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.269 1.405 6.860 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -5.052 3.440 7.709 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.892 3.282 9.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.621 2.249 9.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.854 1.244 9.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.308 1.064 8.081 1.00 0.00 H new ATOM 803 N GLU A 54 -7.337 5.874 3.323 1.00 0.00 N ATOM 804 CA GLU A 54 -6.868 7.065 2.622 1.00 0.00 C ATOM 805 C GLU A 54 -7.506 7.190 1.238 1.00 0.00 C ATOM 806 O GLU A 54 -7.075 8.014 0.433 1.00 0.00 O ATOM 807 CB GLU A 54 -5.342 7.018 2.471 1.00 0.00 C ATOM 808 CG GLU A 54 -4.608 6.972 3.812 1.00 0.00 C ATOM 809 CD GLU A 54 -4.786 8.255 4.626 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.157 9.291 4.025 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.547 8.196 5.853 1.00 0.00 O ATOM 0 H GLU A 54 -7.414 5.049 2.728 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.158 7.932 3.215 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.068 6.142 1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.011 7.893 1.912 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.973 6.125 4.392 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.546 6.803 3.635 1.00 0.00 H new ATOM 818 N ILE A 55 -8.529 6.379 0.948 1.00 0.00 N ATOM 819 CA ILE A 55 -9.152 6.369 -0.365 1.00 0.00 C ATOM 820 C ILE A 55 -9.860 7.704 -0.627 1.00 0.00 C ATOM 821 O ILE A 55 -10.379 8.329 0.296 1.00 0.00 O ATOM 822 CB ILE A 55 -10.090 5.165 -0.481 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.588 5.037 -1.924 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.250 5.273 0.512 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.363 3.737 -2.151 1.00 0.00 C ATOM 0 H ILE A 55 -8.939 5.722 1.612 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.391 6.262 -1.139 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.540 4.259 -0.226 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.228 5.887 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.738 5.076 -2.605 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.900 4.405 0.408 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.857 5.312 1.528 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.820 6.180 0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.697 3.689 -3.187 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.716 2.886 -1.938 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.229 3.709 -1.489 1.00 0.00 H new ATOM 837 N GLY A 56 -9.879 8.138 -1.893 1.00 0.00 N ATOM 838 CA GLY A 56 -10.454 9.418 -2.282 1.00 0.00 C ATOM 839 C GLY A 56 -11.976 9.384 -2.413 1.00 0.00 C ATOM 840 O GLY A 56 -12.589 10.431 -2.612 1.00 0.00 O ATOM 0 H GLY A 56 -9.494 7.606 -2.673 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.177 10.172 -1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.022 9.728 -3.233 1.00 0.00 H new ATOM 844 N THR A 57 -12.593 8.206 -2.307 1.00 0.00 N ATOM 845 CA THR A 57 -14.034 8.059 -2.457 1.00 0.00 C ATOM 846 C THR A 57 -14.536 6.828 -1.704 1.00 0.00 C ATOM 847 O THR A 57 -13.761 5.923 -1.398 1.00 0.00 O ATOM 848 CB THR A 57 -14.390 7.963 -3.944 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.790 7.873 -4.090 1.00 0.00 O ATOM 850 CG2 THR A 57 -13.741 6.750 -4.607 1.00 0.00 C ATOM 0 H THR A 57 -12.105 7.331 -2.115 1.00 0.00 H new ATOM 0 HA THR A 57 -14.523 8.934 -2.030 1.00 0.00 H new ATOM 0 HB THR A 57 -14.012 8.861 -4.433 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.016 7.813 -5.042 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.019 6.719 -5.661 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.657 6.824 -4.520 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.083 5.840 -4.115 1.00 0.00 H new ATOM 858 N PHE A 58 -15.835 6.795 -1.407 1.00 0.00 N ATOM 859 CA PHE A 58 -16.459 5.707 -0.671 1.00 0.00 C ATOM 860 C PHE A 58 -17.370 4.879 -1.573 1.00 0.00 C ATOM 861 O PHE A 58 -18.095 4.008 -1.098 1.00 0.00 O ATOM 862 CB PHE A 58 -17.219 6.281 0.524 1.00 0.00 C ATOM 863 CG PHE A 58 -16.376 7.131 1.451 1.00 0.00 C ATOM 864 CD1 PHE A 58 -15.008 6.866 1.614 1.00 0.00 C ATOM 865 CD2 PHE A 58 -16.967 8.189 2.151 1.00 0.00 C ATOM 866 CE1 PHE A 58 -14.234 7.651 2.479 1.00 0.00 C ATOM 867 CE2 PHE A 58 -16.195 8.978 3.017 1.00 0.00 C ATOM 868 CZ PHE A 58 -14.830 8.710 3.181 1.00 0.00 C ATOM 0 H PHE A 58 -16.486 7.533 -1.675 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.686 5.031 -0.305 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -18.051 6.882 0.156 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.649 5.458 1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -14.549 6.053 1.070 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -18.019 8.398 2.024 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -13.182 7.442 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -16.654 9.793 3.558 1.00 0.00 H new ATOM 0 HZ PHE A 58 -14.236 9.318 3.847 1.00 0.00 H new ATOM 878 N THR A 59 -17.330 5.154 -2.880 1.00 0.00 N ATOM 879 CA THR A 59 -18.132 4.460 -3.881 1.00 0.00 C ATOM 880 C THR A 59 -17.303 4.154 -5.124 1.00 0.00 C ATOM 881 O THR A 59 -16.276 4.788 -5.362 1.00 0.00 O ATOM 882 CB THR A 59 -19.361 5.289 -4.256 1.00 0.00 C ATOM 883 OG1 THR A 59 -18.975 6.551 -4.756 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.271 5.504 -3.047 1.00 0.00 C ATOM 0 H THR A 59 -16.729 5.877 -3.274 1.00 0.00 H new ATOM 0 HA THR A 59 -18.466 3.517 -3.449 1.00 0.00 H new ATOM 0 HB THR A 59 -19.903 4.735 -5.023 1.00 0.00 H new ATOM 0 HG1 THR A 59 -19.774 7.067 -4.993 1.00 0.00 H new ATOM 0 HG21 THR A 59 -21.136 6.097 -3.344 1.00 0.00 H new ATOM 0 HG22 THR A 59 -20.605 4.539 -2.667 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.721 6.030 -2.267 1.00 0.00 H new