USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 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 179:sc= 0.59 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.835 K(o=-0.24,f=0.28) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 100:sc= 1.24 USER MOD Single : A 23 SER OG : rot 93:sc= 1.26 USER MOD Single : A 25 THR OG1 : rot -166:sc= 0.788 USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= 0.957 (180deg=0.635) USER MOD Single : A 27 CYS SG : rot 13:sc= 0.342 USER MOD Single : A 48 ASN : amide:sc= -1.64! K(o=-1.6!,f=0.32) USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00309 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 161:sc= 1.22 (180deg=1.08) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0867 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.891 -1.378 -1.114 1.00 0.00 N ATOM 110 CA SER A 12 16.664 -2.030 0.167 1.00 0.00 C ATOM 111 C SER A 12 15.383 -2.858 0.080 1.00 0.00 C ATOM 112 O SER A 12 14.639 -2.726 -0.890 1.00 0.00 O ATOM 113 CB SER A 12 16.574 -0.963 1.256 1.00 0.00 C ATOM 114 OG SER A 12 15.232 -0.594 1.500 1.00 0.00 O ATOM 0 HA SER A 12 17.486 -2.701 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.023 -1.339 2.175 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.147 -0.085 0.957 1.00 0.00 H new ATOM 0 HG SER A 12 15.202 0.078 2.213 1.00 0.00 H new ATOM 120 N PRO A 13 15.094 -3.713 1.068 1.00 0.00 N ATOM 121 CA PRO A 13 13.942 -4.601 1.028 1.00 0.00 C ATOM 122 C PRO A 13 12.662 -3.792 1.160 1.00 0.00 C ATOM 123 O PRO A 13 11.609 -4.179 0.658 1.00 0.00 O ATOM 124 CB PRO A 13 14.108 -5.489 2.260 1.00 0.00 C ATOM 125 CG PRO A 13 14.817 -4.552 3.240 1.00 0.00 C ATOM 126 CD PRO A 13 15.817 -3.869 2.313 1.00 0.00 C ATOM 0 HA PRO A 13 13.883 -5.168 0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.149 -5.832 2.647 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.701 -6.378 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.131 -3.842 3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.307 -5.094 4.049 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.137 -2.906 2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.714 -4.473 2.180 1.00 0.00 H new ATOM 134 N GLU A 14 12.772 -2.657 1.848 1.00 0.00 N ATOM 135 CA GLU A 14 11.670 -1.739 2.016 1.00 0.00 C ATOM 136 C GLU A 14 11.494 -0.959 0.722 1.00 0.00 C ATOM 137 O GLU A 14 10.373 -0.663 0.324 1.00 0.00 O ATOM 138 CB GLU A 14 11.988 -0.811 3.188 1.00 0.00 C ATOM 139 CG GLU A 14 11.982 -1.558 4.519 1.00 0.00 C ATOM 140 CD GLU A 14 12.355 -0.637 5.678 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.635 0.367 5.885 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.365 -0.943 6.351 1.00 0.00 O ATOM 0 H GLU A 14 13.634 -2.356 2.302 1.00 0.00 H new ATOM 0 HA GLU A 14 10.741 -2.265 2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.964 -0.351 3.033 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.257 -0.003 3.221 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.994 -1.984 4.694 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.684 -2.390 4.474 1.00 0.00 H new ATOM 149 N GLN A 15 12.602 -0.627 0.052 1.00 0.00 N ATOM 150 CA GLN A 15 12.564 0.148 -1.180 1.00 0.00 C ATOM 151 C GLN A 15 11.939 -0.648 -2.311 1.00 0.00 C ATOM 152 O GLN A 15 11.377 -0.081 -3.243 1.00 0.00 O ATOM 153 CB GLN A 15 13.992 0.546 -1.554 1.00 0.00 C ATOM 154 CG GLN A 15 14.065 2.065 -1.637 1.00 0.00 C ATOM 155 CD GLN A 15 13.565 2.663 -0.327 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.837 3.652 -0.317 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.957 2.052 0.787 1.00 0.00 N ATOM 0 H GLN A 15 13.542 -0.888 0.350 1.00 0.00 H new ATOM 0 HA GLN A 15 11.953 1.036 -1.020 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.696 0.173 -0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.271 0.101 -2.509 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.090 2.382 -1.827 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.460 2.425 -2.469 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.562 1.233 0.733 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.652 2.402 1.695 1.00 0.00 H new ATOM 166 N GLU A 16 12.038 -1.972 -2.218 1.00 0.00 N ATOM 167 CA GLU A 16 11.503 -2.834 -3.259 1.00 0.00 C ATOM 168 C GLU A 16 9.980 -2.923 -3.192 1.00 0.00 C ATOM 169 O GLU A 16 9.346 -3.321 -4.169 1.00 0.00 O ATOM 170 CB GLU A 16 12.121 -4.228 -3.170 1.00 0.00 C ATOM 171 CG GLU A 16 13.569 -4.193 -3.645 1.00 0.00 C ATOM 172 CD GLU A 16 14.165 -5.598 -3.705 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.610 -6.083 -2.642 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.172 -6.178 -4.815 1.00 0.00 O ATOM 0 H GLU A 16 12.479 -2.463 -1.440 1.00 0.00 H new ATOM 0 HA GLU A 16 11.767 -2.391 -4.219 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.076 -4.589 -2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.548 -4.927 -3.778 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.620 -3.731 -4.631 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.160 -3.573 -2.972 1.00 0.00 H new ATOM 181 N ALA A 17 9.398 -2.555 -2.051 1.00 0.00 N ATOM 182 CA ALA A 17 7.949 -2.490 -1.918 1.00 0.00 C ATOM 183 C ALA A 17 7.457 -1.049 -1.791 1.00 0.00 C ATOM 184 O ALA A 17 6.290 -0.776 -2.057 1.00 0.00 O ATOM 185 CB ALA A 17 7.496 -3.343 -0.733 1.00 0.00 C ATOM 0 H ALA A 17 9.911 -2.298 -1.207 1.00 0.00 H new ATOM 0 HA ALA A 17 7.503 -2.894 -2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.411 -3.289 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.796 -4.378 -0.894 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.958 -2.970 0.181 1.00 0.00 H new ATOM 191 N ILE A 18 8.320 -0.112 -1.391 1.00 0.00 N ATOM 192 CA ILE A 18 7.920 1.282 -1.271 1.00 0.00 C ATOM 193 C ILE A 18 7.807 1.912 -2.653 1.00 0.00 C ATOM 194 O ILE A 18 6.897 2.706 -2.882 1.00 0.00 O ATOM 195 CB ILE A 18 8.917 2.035 -0.379 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.674 1.650 1.088 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.769 3.551 -0.541 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.851 2.059 1.978 1.00 0.00 C ATOM 0 H ILE A 18 9.293 -0.297 -1.147 1.00 0.00 H new ATOM 0 HA ILE A 18 6.939 1.344 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 18 9.927 1.757 -0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.763 2.130 1.445 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.518 0.574 1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.488 4.058 0.103 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.955 3.826 -1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.759 3.850 -0.262 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.645 1.771 3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.757 1.559 1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.990 3.139 1.924 1.00 0.00 H new ATOM 210 N GLU A 19 8.704 1.580 -3.587 1.00 0.00 N ATOM 211 CA GLU A 19 8.670 2.246 -4.881 1.00 0.00 C ATOM 212 C GLU A 19 7.502 1.754 -5.731 1.00 0.00 C ATOM 213 O GLU A 19 6.960 2.530 -6.515 1.00 0.00 O ATOM 214 CB GLU A 19 10.000 2.066 -5.614 1.00 0.00 C ATOM 215 CG GLU A 19 11.105 2.862 -4.913 1.00 0.00 C ATOM 216 CD GLU A 19 12.379 2.879 -5.756 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.451 3.735 -6.666 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.268 2.042 -5.489 1.00 0.00 O ATOM 0 H GLU A 19 9.436 0.879 -3.474 1.00 0.00 H new ATOM 0 HA GLU A 19 8.518 3.311 -4.706 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.267 1.010 -5.644 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.902 2.399 -6.647 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.767 3.883 -4.736 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.314 2.422 -3.938 1.00 0.00 H new ATOM 225 N SER A 20 7.102 0.486 -5.591 1.00 0.00 N ATOM 226 CA SER A 20 6.003 -0.077 -6.354 1.00 0.00 C ATOM 227 C SER A 20 4.657 0.196 -5.687 1.00 0.00 C ATOM 228 O SER A 20 3.621 0.117 -6.344 1.00 0.00 O ATOM 229 CB SER A 20 6.243 -1.576 -6.489 1.00 0.00 C ATOM 230 OG SER A 20 7.379 -1.807 -7.300 1.00 0.00 O ATOM 0 H SER A 20 7.536 -0.172 -4.944 1.00 0.00 H new ATOM 0 HA SER A 20 5.966 0.392 -7.337 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.391 -2.020 -5.505 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.368 -2.056 -6.927 1.00 0.00 H new ATOM 0 HG SER A 20 7.531 -2.772 -7.383 1.00 0.00 H new ATOM 236 N PHE A 21 4.657 0.518 -4.389 1.00 0.00 N ATOM 237 CA PHE A 21 3.441 0.895 -3.684 1.00 0.00 C ATOM 238 C PHE A 21 3.090 2.333 -4.041 1.00 0.00 C ATOM 239 O PHE A 21 1.943 2.651 -4.351 1.00 0.00 O ATOM 240 CB PHE A 21 3.680 0.747 -2.185 1.00 0.00 C ATOM 241 CG PHE A 21 2.501 1.117 -1.312 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.159 2.462 -1.111 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.745 0.111 -0.692 1.00 0.00 C ATOM 244 CE1 PHE A 21 1.075 2.803 -0.292 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.660 0.451 0.123 1.00 0.00 C ATOM 246 CZ PHE A 21 0.324 1.795 0.328 1.00 0.00 C ATOM 0 H PHE A 21 5.495 0.523 -3.808 1.00 0.00 H new ATOM 0 HA PHE A 21 2.609 0.252 -3.972 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.958 -0.286 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.530 1.368 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.735 3.240 -1.591 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.001 -0.927 -0.844 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.818 3.841 -0.139 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.079 -0.327 0.596 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.511 2.054 0.962 1.00 0.00 H new ATOM 256 N THR A 22 4.101 3.201 -3.997 1.00 0.00 N ATOM 257 CA THR A 22 3.963 4.604 -4.377 1.00 0.00 C ATOM 258 C THR A 22 3.740 4.740 -5.881 1.00 0.00 C ATOM 259 O THR A 22 3.361 5.806 -6.366 1.00 0.00 O ATOM 260 CB THR A 22 5.226 5.381 -3.997 1.00 0.00 C ATOM 261 OG1 THR A 22 5.701 4.986 -2.728 1.00 0.00 O ATOM 262 CG2 THR A 22 4.949 6.880 -3.920 1.00 0.00 C ATOM 0 H THR A 22 5.042 2.948 -3.695 1.00 0.00 H new ATOM 0 HA THR A 22 3.102 5.010 -3.846 1.00 0.00 H new ATOM 0 HB THR A 22 5.964 5.167 -4.770 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.447 4.360 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.864 7.406 -3.648 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.600 7.236 -4.890 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.184 7.070 -3.167 1.00 0.00 H new ATOM 270 N SER A 23 3.968 3.665 -6.642 1.00 0.00 N ATOM 271 CA SER A 23 3.701 3.698 -8.070 1.00 0.00 C ATOM 272 C SER A 23 2.205 3.553 -8.326 1.00 0.00 C ATOM 273 O SER A 23 1.712 3.959 -9.379 1.00 0.00 O ATOM 274 CB SER A 23 4.427 2.558 -8.768 1.00 0.00 C ATOM 275 OG SER A 23 5.816 2.786 -8.807 1.00 0.00 O ATOM 0 H SER A 23 4.331 2.778 -6.294 1.00 0.00 H new ATOM 0 HA SER A 23 4.053 4.652 -8.462 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.224 1.622 -8.248 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.045 2.448 -9.783 1.00 0.00 H new ATOM 0 HG SER A 23 6.239 2.365 -8.029 1.00 0.00 H new ATOM 281 N LEU A 24 1.486 2.975 -7.361 1.00 0.00 N ATOM 282 CA LEU A 24 0.065 2.709 -7.468 1.00 0.00 C ATOM 283 C LEU A 24 -0.741 3.661 -6.589 1.00 0.00 C ATOM 284 O LEU A 24 -1.948 3.803 -6.774 1.00 0.00 O ATOM 285 CB LEU A 24 -0.185 1.259 -7.065 1.00 0.00 C ATOM 286 CG LEU A 24 0.428 0.263 -8.055 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.244 -1.156 -7.525 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.240 0.364 -9.427 1.00 0.00 C ATOM 0 H LEU A 24 1.889 2.677 -6.473 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.259 2.870 -8.496 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.231 1.084 -6.073 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.259 1.084 -6.996 1.00 0.00 H new ATOM 0 HG LEU A 24 1.487 0.500 -8.161 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.679 -1.866 -8.228 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.740 -1.251 -6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.819 -1.366 -7.409 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.216 -0.355 -10.108 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.304 0.147 -9.331 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.109 1.371 -9.822 1.00 0.00 H new ATOM 300 N THR A 25 -0.071 4.314 -5.638 1.00 0.00 N ATOM 301 CA THR A 25 -0.673 5.356 -4.825 1.00 0.00 C ATOM 302 C THR A 25 0.267 6.555 -4.821 1.00 0.00 C ATOM 303 O THR A 25 1.447 6.422 -4.516 1.00 0.00 O ATOM 304 CB THR A 25 -0.959 4.868 -3.403 1.00 0.00 C ATOM 305 OG1 THR A 25 0.224 4.411 -2.791 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.981 3.736 -3.415 1.00 0.00 C ATOM 0 H THR A 25 0.907 4.130 -5.414 1.00 0.00 H new ATOM 0 HA THR A 25 -1.636 5.640 -5.249 1.00 0.00 H new ATOM 0 HB THR A 25 -1.360 5.709 -2.838 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.000 3.905 -1.982 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.169 3.405 -2.394 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.911 4.090 -3.859 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.594 2.903 -4.001 1.00 0.00 H new ATOM 314 N LYS A 26 -0.246 7.737 -5.164 1.00 0.00 N ATOM 315 CA LYS A 26 0.593 8.902 -5.403 1.00 0.00 C ATOM 316 C LYS A 26 0.899 9.667 -4.118 1.00 0.00 C ATOM 317 O LYS A 26 1.175 10.867 -4.159 1.00 0.00 O ATOM 318 CB LYS A 26 -0.014 9.787 -6.494 1.00 0.00 C ATOM 319 CG LYS A 26 -0.378 9.002 -7.759 1.00 0.00 C ATOM 320 CD LYS A 26 0.776 8.140 -8.289 1.00 0.00 C ATOM 321 CE LYS A 26 0.370 7.545 -9.636 1.00 0.00 C ATOM 322 NZ LYS A 26 1.434 6.695 -10.199 1.00 0.00 N ATOM 0 H LYS A 26 -1.244 7.909 -5.282 1.00 0.00 H new ATOM 0 HA LYS A 26 1.559 8.553 -5.769 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.908 10.275 -6.105 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.693 10.575 -6.752 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.234 8.361 -7.547 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.687 9.701 -8.536 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.677 8.743 -8.399 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.009 7.345 -7.581 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.540 6.957 -9.515 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.139 8.349 -10.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.326 6.642 -11.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.363 7.103 -9.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.366 5.740 -9.794 1.00 0.00 H new ATOM 336 N CYS A 27 0.845 8.979 -2.975 1.00 0.00 N ATOM 337 CA CYS A 27 1.193 9.563 -1.691 1.00 0.00 C ATOM 338 C CYS A 27 2.716 9.623 -1.564 1.00 0.00 C ATOM 339 O CYS A 27 3.439 9.352 -2.522 1.00 0.00 O ATOM 340 CB CYS A 27 0.550 8.728 -0.580 1.00 0.00 C ATOM 341 SG CYS A 27 0.576 9.626 0.993 1.00 0.00 S ATOM 0 H CYS A 27 0.558 8.002 -2.921 1.00 0.00 H new ATOM 0 HA CYS A 27 0.816 10.582 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.478 8.486 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.083 7.783 -0.474 1.00 0.00 H new ATOM 0 HG CYS A 27 0.881 10.871 0.777 1.00 0.00 H new ATOM 347 N ASP A 28 3.210 9.979 -0.379 1.00 0.00 N ATOM 348 CA ASP A 28 4.632 10.053 -0.120 1.00 0.00 C ATOM 349 C ASP A 28 5.193 8.657 0.164 1.00 0.00 C ATOM 350 O ASP A 28 4.491 7.819 0.727 1.00 0.00 O ATOM 351 CB ASP A 28 4.853 10.977 1.072 1.00 0.00 C ATOM 352 CG ASP A 28 4.454 12.414 0.749 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.227 13.082 0.026 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.376 12.836 1.229 1.00 0.00 O ATOM 0 H ASP A 28 2.629 10.223 0.423 1.00 0.00 H new ATOM 0 HA ASP A 28 5.153 10.448 -0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.273 10.620 1.923 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.902 10.947 1.367 1.00 0.00 H new ATOM 672 N ALA A 46 -1.342 -4.220 1.512 1.00 0.00 N ATOM 673 CA ALA A 46 -1.120 -2.894 2.059 1.00 0.00 C ATOM 674 C ALA A 46 -1.879 -1.820 1.288 1.00 0.00 C ATOM 675 O ALA A 46 -2.253 -0.800 1.861 1.00 0.00 O ATOM 676 CB ALA A 46 0.378 -2.622 1.995 1.00 0.00 C ATOM 0 HA ALA A 46 -1.488 -2.860 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.585 -1.631 2.399 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.909 -3.371 2.582 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.712 -2.669 0.959 1.00 0.00 H new ATOM 682 N LEU A 47 -2.112 -2.030 -0.010 1.00 0.00 N ATOM 683 CA LEU A 47 -2.866 -1.069 -0.794 1.00 0.00 C ATOM 684 C LEU A 47 -4.326 -1.082 -0.350 1.00 0.00 C ATOM 685 O LEU A 47 -4.985 -0.049 -0.373 1.00 0.00 O ATOM 686 CB LEU A 47 -2.753 -1.417 -2.280 1.00 0.00 C ATOM 687 CG LEU A 47 -1.347 -1.187 -2.830 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.257 -1.771 -4.240 1.00 0.00 C ATOM 689 CD2 LEU A 47 -1.014 0.298 -2.906 1.00 0.00 C ATOM 0 H LEU A 47 -1.791 -2.848 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.461 -0.069 -0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.031 -2.461 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.464 -0.815 -2.846 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.640 -1.673 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.255 -1.609 -4.637 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.465 -2.840 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.986 -1.280 -4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.006 0.425 -3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.727 0.798 -3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.070 0.735 -1.909 1.00 0.00 H new ATOM 701 N ASN A 48 -4.835 -2.246 0.061 1.00 0.00 N ATOM 702 CA ASN A 48 -6.204 -2.377 0.537 1.00 0.00 C ATOM 703 C ASN A 48 -6.374 -1.596 1.832 1.00 0.00 C ATOM 704 O ASN A 48 -7.418 -0.995 2.071 1.00 0.00 O ATOM 705 CB ASN A 48 -6.515 -3.856 0.778 1.00 0.00 C ATOM 706 CG ASN A 48 -5.995 -4.703 -0.366 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.700 -4.989 -1.329 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.736 -5.101 -0.244 1.00 0.00 N ATOM 0 H ASN A 48 -4.307 -3.119 0.071 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.890 -1.979 -0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.061 -4.181 1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.591 -3.995 0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.309 -5.674 -0.972 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.194 -4.834 0.578 1.00 0.00 H new ATOM 715 N ASP A 49 -5.331 -1.609 2.661 1.00 0.00 N ATOM 716 CA ASP A 49 -5.326 -0.881 3.924 1.00 0.00 C ATOM 717 C ASP A 49 -5.345 0.624 3.663 1.00 0.00 C ATOM 718 O ASP A 49 -5.877 1.396 4.460 1.00 0.00 O ATOM 719 CB ASP A 49 -4.067 -1.282 4.693 1.00 0.00 C ATOM 720 CG ASP A 49 -4.105 -0.885 6.165 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.220 -0.724 6.708 1.00 0.00 O ATOM 722 OD2 ASP A 49 -3.002 -0.748 6.738 1.00 0.00 O ATOM 0 H ASP A 49 -4.470 -2.123 2.475 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.212 -1.126 4.510 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.933 -2.361 4.619 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.200 -0.820 4.222 1.00 0.00 H new ATOM 727 N TYR A 50 -4.760 1.036 2.536 1.00 0.00 N ATOM 728 CA TYR A 50 -4.757 2.426 2.113 1.00 0.00 C ATOM 729 C TYR A 50 -6.082 2.774 1.439 1.00 0.00 C ATOM 730 O TYR A 50 -6.558 3.901 1.541 1.00 0.00 O ATOM 731 CB TYR A 50 -3.579 2.631 1.161 1.00 0.00 C ATOM 732 CG TYR A 50 -3.407 4.056 0.695 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.652 4.963 1.457 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.005 4.468 -0.503 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.502 6.287 1.021 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.860 5.790 -0.946 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.110 6.708 -0.181 1.00 0.00 C ATOM 738 OH TYR A 50 -2.979 7.998 -0.603 1.00 0.00 O ATOM 0 H TYR A 50 -4.276 0.409 1.894 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.647 3.087 2.973 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.664 2.309 1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.712 1.989 0.291 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.188 4.641 2.377 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.580 3.765 -1.087 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.921 6.985 1.605 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.321 6.105 -1.870 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.459 8.116 -1.449 1.00 0.00 H new ATOM 748 N TYR A 51 -6.686 1.804 0.749 1.00 0.00 N ATOM 749 CA TYR A 51 -7.981 1.972 0.106 1.00 0.00 C ATOM 750 C TYR A 51 -9.122 1.877 1.118 1.00 0.00 C ATOM 751 O TYR A 51 -10.283 2.088 0.767 1.00 0.00 O ATOM 752 CB TYR A 51 -8.148 0.930 -1.003 1.00 0.00 C ATOM 753 CG TYR A 51 -7.106 1.030 -2.098 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.657 2.293 -2.511 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.587 -0.132 -2.689 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.681 2.400 -3.509 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.617 -0.031 -3.696 1.00 0.00 C ATOM 758 CZ TYR A 51 -5.159 1.236 -4.112 1.00 0.00 C ATOM 759 OH TYR A 51 -4.214 1.334 -5.090 1.00 0.00 O ATOM 0 H TYR A 51 -6.283 0.875 0.623 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.020 2.968 -0.335 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.104 -0.066 -0.562 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.138 1.039 -1.445 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.065 3.185 -2.058 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.934 -1.103 -2.368 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.328 3.373 -3.817 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.220 -0.925 -4.154 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.964 0.437 -5.395 1.00 0.00 H new ATOM 769 N ASP A 52 -8.802 1.565 2.376 1.00 0.00 N ATOM 770 CA ASP A 52 -9.772 1.524 3.454 1.00 0.00 C ATOM 771 C ASP A 52 -9.727 2.804 4.282 1.00 0.00 C ATOM 772 O ASP A 52 -10.746 3.215 4.835 1.00 0.00 O ATOM 773 CB ASP A 52 -9.423 0.352 4.372 1.00 0.00 C ATOM 774 CG ASP A 52 -9.774 -1.014 3.777 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.590 -1.055 2.828 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.217 -2.013 4.286 1.00 0.00 O ATOM 0 H ASP A 52 -7.853 1.333 2.669 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.768 1.415 3.024 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.356 0.380 4.594 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.949 0.473 5.319 1.00 0.00 H new ATOM 781 N LYS A 53 -8.548 3.430 4.373 1.00 0.00 N ATOM 782 CA LYS A 53 -8.329 4.530 5.301 1.00 0.00 C ATOM 783 C LYS A 53 -7.885 5.838 4.645 1.00 0.00 C ATOM 784 O LYS A 53 -7.868 6.867 5.313 1.00 0.00 O ATOM 785 CB LYS A 53 -7.291 4.053 6.312 1.00 0.00 C ATOM 786 CG LYS A 53 -7.822 2.840 7.078 1.00 0.00 C ATOM 787 CD LYS A 53 -6.750 2.377 8.056 1.00 0.00 C ATOM 788 CE LYS A 53 -7.238 1.190 8.886 1.00 0.00 C ATOM 789 NZ LYS A 53 -7.512 0.013 8.041 1.00 0.00 N ATOM 0 H LYS A 53 -7.732 3.188 3.810 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.281 4.777 5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.365 3.792 5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -7.054 4.857 7.008 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.735 3.100 7.613 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.076 2.037 6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.850 2.096 7.508 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.477 3.199 8.717 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.487 0.935 9.634 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.143 1.470 9.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.525 -0.843 8.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.435 0.127 7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.769 -0.076 7.319 1.00 0.00 H new ATOM 803 N GLU A 54 -7.531 5.819 3.357 1.00 0.00 N ATOM 804 CA GLU A 54 -7.044 7.006 2.658 1.00 0.00 C ATOM 805 C GLU A 54 -7.642 7.134 1.257 1.00 0.00 C ATOM 806 O GLU A 54 -7.183 7.960 0.465 1.00 0.00 O ATOM 807 CB GLU A 54 -5.516 6.959 2.554 1.00 0.00 C ATOM 808 CG GLU A 54 -4.812 6.970 3.914 1.00 0.00 C ATOM 809 CD GLU A 54 -5.072 8.258 4.697 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.319 9.302 4.049 1.00 0.00 O ATOM 811 OE2 GLU A 54 -5.023 8.197 5.946 1.00 0.00 O ATOM 0 H GLU A 54 -7.574 4.983 2.774 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.356 7.875 3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.224 6.061 2.010 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.173 7.812 1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.150 6.117 4.502 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.739 6.849 3.765 1.00 0.00 H new ATOM 818 N ILE A 55 -8.656 6.332 0.927 1.00 0.00 N ATOM 819 CA ILE A 55 -9.221 6.340 -0.413 1.00 0.00 C ATOM 820 C ILE A 55 -9.923 7.667 -0.701 1.00 0.00 C ATOM 821 O ILE A 55 -10.530 8.263 0.191 1.00 0.00 O ATOM 822 CB ILE A 55 -10.141 5.129 -0.594 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.467 4.959 -2.078 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.412 5.270 0.251 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.244 3.668 -2.345 1.00 0.00 C ATOM 0 H ILE A 55 -9.097 5.674 1.569 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.420 6.254 -1.147 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.628 4.233 -0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.051 5.813 -2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.542 4.953 -2.655 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -12.046 4.396 0.103 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -11.142 5.348 1.304 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.953 6.167 -0.052 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.456 3.585 -3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.649 2.812 -2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.181 3.686 -1.789 1.00 0.00 H new ATOM 837 N GLY A 56 -9.839 8.135 -1.950 1.00 0.00 N ATOM 838 CA GLY A 56 -10.396 9.420 -2.357 1.00 0.00 C ATOM 839 C GLY A 56 -11.771 9.297 -3.017 1.00 0.00 C ATOM 840 O GLY A 56 -12.339 10.305 -3.438 1.00 0.00 O ATOM 0 H GLY A 56 -9.380 7.628 -2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.476 10.068 -1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.709 9.904 -3.051 1.00 0.00 H new ATOM 844 N THR A 57 -12.315 8.080 -3.113 1.00 0.00 N ATOM 845 CA THR A 57 -13.589 7.837 -3.781 1.00 0.00 C ATOM 846 C THR A 57 -14.240 6.576 -3.220 1.00 0.00 C ATOM 847 O THR A 57 -13.625 5.849 -2.445 1.00 0.00 O ATOM 848 CB THR A 57 -13.356 7.715 -5.289 1.00 0.00 C ATOM 849 OG1 THR A 57 -14.591 7.638 -5.965 1.00 0.00 O ATOM 850 CG2 THR A 57 -12.523 6.477 -5.635 1.00 0.00 C ATOM 0 H THR A 57 -11.882 7.240 -2.729 1.00 0.00 H new ATOM 0 HA THR A 57 -14.266 8.672 -3.601 1.00 0.00 H new ATOM 0 HB THR A 57 -12.807 8.602 -5.606 1.00 0.00 H new ATOM 0 HG1 THR A 57 -14.432 7.562 -6.929 1.00 0.00 H new ATOM 0 HG21 THR A 57 -12.379 6.425 -6.714 1.00 0.00 H new ATOM 0 HG22 THR A 57 -11.553 6.542 -5.142 1.00 0.00 H new ATOM 0 HG23 THR A 57 -13.043 5.582 -5.295 1.00 0.00 H new ATOM 858 N PHE A 58 -15.489 6.308 -3.611 1.00 0.00 N ATOM 859 CA PHE A 58 -16.201 5.121 -3.183 1.00 0.00 C ATOM 860 C PHE A 58 -17.257 4.768 -4.223 1.00 0.00 C ATOM 861 O PHE A 58 -18.250 5.480 -4.381 1.00 0.00 O ATOM 862 CB PHE A 58 -16.839 5.376 -1.817 1.00 0.00 C ATOM 863 CG PHE A 58 -17.336 4.108 -1.170 1.00 0.00 C ATOM 864 CD1 PHE A 58 -16.407 3.187 -0.662 1.00 0.00 C ATOM 865 CD2 PHE A 58 -18.711 3.848 -1.075 1.00 0.00 C ATOM 866 CE1 PHE A 58 -16.853 2.000 -0.064 1.00 0.00 C ATOM 867 CE2 PHE A 58 -19.156 2.665 -0.476 1.00 0.00 C ATOM 868 CZ PHE A 58 -18.227 1.740 0.026 1.00 0.00 C ATOM 0 H PHE A 58 -16.026 6.913 -4.232 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.512 4.281 -3.089 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -16.110 5.854 -1.162 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.670 6.072 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.349 3.393 -0.732 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -19.425 4.560 -1.463 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -16.140 1.289 0.326 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -20.214 2.463 -0.400 1.00 0.00 H new ATOM 0 HZ PHE A 58 -18.573 0.825 0.483 1.00 0.00 H new ATOM 878 N THR A 59 -17.033 3.662 -4.933 1.00 0.00 N ATOM 879 CA THR A 59 -17.927 3.185 -5.982 1.00 0.00 C ATOM 880 C THR A 59 -18.073 1.667 -5.912 1.00 0.00 C ATOM 881 O THR A 59 -17.387 1.001 -5.139 1.00 0.00 O ATOM 882 CB THR A 59 -17.393 3.588 -7.359 1.00 0.00 C ATOM 883 OG1 THR A 59 -16.148 2.966 -7.580 1.00 0.00 O ATOM 884 CG2 THR A 59 -17.226 5.102 -7.478 1.00 0.00 C ATOM 0 H THR A 59 -16.216 3.067 -4.792 1.00 0.00 H new ATOM 0 HA THR A 59 -18.905 3.641 -5.830 1.00 0.00 H new ATOM 0 HB THR A 59 -18.118 3.266 -8.107 1.00 0.00 H new ATOM 0 HG1 THR A 59 -15.806 3.222 -8.462 1.00 0.00 H new ATOM 0 HG21 THR A 59 -16.845 5.349 -8.469 1.00 0.00 H new ATOM 0 HG22 THR A 59 -18.190 5.587 -7.328 1.00 0.00 H new ATOM 0 HG23 THR A 59 -16.523 5.451 -6.722 1.00 0.00 H new