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 25 THR OG1 : rot -45:sc= 0.758 USER MOD Set 1.2: A 27 CYS SG : rot -83:sc= 0.267 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.607 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.906 K(o=-0.3,f=0.38) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 85:sc= 1.17 USER MOD Single : A 23 SER OG : rot 96:sc= 1.21 USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= 0.574 (180deg=0.327) USER MOD Single : A 48 ASN : amide:sc= -1.62! K(o=-1.6!,f=0.23) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 168:sc= 1.01 (180deg=0.897) USER MOD Single : A 57 THR OG1 : rot -131:sc= 0.254 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.910 -0.754 -0.980 1.00 0.00 N ATOM 110 CA SER A 12 16.678 -1.427 0.289 1.00 0.00 C ATOM 111 C SER A 12 15.506 -2.397 0.147 1.00 0.00 C ATOM 112 O SER A 12 14.831 -2.380 -0.880 1.00 0.00 O ATOM 113 CB SER A 12 16.416 -0.367 1.362 1.00 0.00 C ATOM 114 OG SER A 12 15.030 -0.177 1.567 1.00 0.00 O ATOM 0 HA SER A 12 17.550 -2.010 0.585 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.886 -0.669 2.298 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.875 0.576 1.065 1.00 0.00 H new ATOM 0 HG SER A 12 14.892 0.504 2.258 1.00 0.00 H new ATOM 120 N PRO A 13 15.241 -3.247 1.149 1.00 0.00 N ATOM 121 CA PRO A 13 14.182 -4.239 1.084 1.00 0.00 C ATOM 122 C PRO A 13 12.831 -3.557 1.180 1.00 0.00 C ATOM 123 O PRO A 13 11.835 -4.042 0.647 1.00 0.00 O ATOM 124 CB PRO A 13 14.399 -5.107 2.320 1.00 0.00 C ATOM 125 CG PRO A 13 14.963 -4.099 3.322 1.00 0.00 C ATOM 126 CD PRO A 13 15.914 -3.300 2.431 1.00 0.00 C ATOM 0 HA PRO A 13 14.202 -4.809 0.155 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.470 -5.556 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.095 -5.924 2.128 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.185 -3.473 3.759 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.483 -4.585 4.148 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.089 -2.301 2.830 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.886 -3.786 2.350 1.00 0.00 H new ATOM 134 N GLU A 14 12.807 -2.418 1.869 1.00 0.00 N ATOM 135 CA GLU A 14 11.609 -1.624 1.994 1.00 0.00 C ATOM 136 C GLU A 14 11.400 -0.852 0.697 1.00 0.00 C ATOM 137 O GLU A 14 10.268 -0.586 0.312 1.00 0.00 O ATOM 138 CB GLU A 14 11.755 -0.674 3.183 1.00 0.00 C ATOM 139 CG GLU A 14 11.850 -1.429 4.508 1.00 0.00 C ATOM 140 CD GLU A 14 11.895 -0.485 5.712 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.831 0.747 5.504 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.994 -1.011 6.844 1.00 0.00 O ATOM 0 H GLU A 14 13.618 -2.030 2.350 1.00 0.00 H new ATOM 0 HA GLU A 14 10.741 -2.260 2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.646 -0.061 3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.902 0.005 3.212 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.995 -2.097 4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.744 -2.053 4.505 1.00 0.00 H new ATOM 149 N GLN A 15 12.493 -0.497 0.010 1.00 0.00 N ATOM 150 CA GLN A 15 12.431 0.259 -1.232 1.00 0.00 C ATOM 151 C GLN A 15 11.853 -0.583 -2.354 1.00 0.00 C ATOM 152 O GLN A 15 11.260 -0.061 -3.294 1.00 0.00 O ATOM 153 CB GLN A 15 13.844 0.731 -1.594 1.00 0.00 C ATOM 154 CG GLN A 15 13.843 2.245 -1.737 1.00 0.00 C ATOM 155 CD GLN A 15 13.263 2.872 -0.475 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.516 3.844 -0.534 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.610 2.309 0.676 1.00 0.00 N ATOM 0 H GLN A 15 13.441 -0.729 0.305 1.00 0.00 H new ATOM 0 HA GLN A 15 11.776 1.120 -1.095 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.551 0.427 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.169 0.266 -2.525 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.858 2.606 -1.902 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.254 2.539 -2.606 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.234 1.502 0.681 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.253 2.684 1.555 1.00 0.00 H new ATOM 166 N GLU A 16 12.027 -1.897 -2.248 1.00 0.00 N ATOM 167 CA GLU A 16 11.505 -2.805 -3.256 1.00 0.00 C ATOM 168 C GLU A 16 9.990 -2.941 -3.142 1.00 0.00 C ATOM 169 O GLU A 16 9.333 -3.381 -4.084 1.00 0.00 O ATOM 170 CB GLU A 16 12.171 -4.175 -3.133 1.00 0.00 C ATOM 171 CG GLU A 16 13.624 -4.103 -3.584 1.00 0.00 C ATOM 172 CD GLU A 16 14.270 -5.489 -3.578 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.080 -6.217 -4.576 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.951 -5.809 -2.575 1.00 0.00 O ATOM 0 H GLU A 16 12.522 -2.351 -1.480 1.00 0.00 H new ATOM 0 HA GLU A 16 11.734 -2.388 -4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.121 -4.519 -2.100 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.632 -4.904 -3.738 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.677 -3.678 -4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.180 -3.436 -2.925 1.00 0.00 H new ATOM 181 N ALA A 17 9.442 -2.562 -1.986 1.00 0.00 N ATOM 182 CA ALA A 17 8.002 -2.560 -1.762 1.00 0.00 C ATOM 183 C ALA A 17 7.430 -1.140 -1.780 1.00 0.00 C ATOM 184 O ALA A 17 6.260 -0.955 -2.112 1.00 0.00 O ATOM 185 CB ALA A 17 7.713 -3.259 -0.433 1.00 0.00 C ATOM 0 H ALA A 17 9.986 -2.249 -1.182 1.00 0.00 H new ATOM 0 HA ALA A 17 7.512 -3.100 -2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.638 -3.265 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.080 -4.284 -0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.214 -2.726 0.375 1.00 0.00 H new ATOM 191 N ILE A 18 8.237 -0.136 -1.430 1.00 0.00 N ATOM 192 CA ILE A 18 7.779 1.243 -1.364 1.00 0.00 C ATOM 193 C ILE A 18 7.737 1.873 -2.754 1.00 0.00 C ATOM 194 O ILE A 18 6.893 2.729 -3.010 1.00 0.00 O ATOM 195 CB ILE A 18 8.684 2.031 -0.400 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.371 1.609 1.040 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.483 3.540 -0.555 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.450 2.077 2.019 1.00 0.00 C ATOM 0 H ILE A 18 9.220 -0.260 -1.187 1.00 0.00 H new ATOM 0 HA ILE A 18 6.759 1.270 -0.980 1.00 0.00 H new ATOM 0 HB ILE A 18 9.724 1.807 -0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.407 2.021 1.338 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.282 0.524 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.137 4.067 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.724 3.836 -1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.445 3.793 -0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.189 1.757 3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.410 1.643 1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.521 3.164 1.990 1.00 0.00 H new ATOM 210 N GLU A 19 8.629 1.475 -3.669 1.00 0.00 N ATOM 211 CA GLU A 19 8.617 2.069 -4.999 1.00 0.00 C ATOM 212 C GLU A 19 7.363 1.653 -5.765 1.00 0.00 C ATOM 213 O GLU A 19 6.839 2.446 -6.545 1.00 0.00 O ATOM 214 CB GLU A 19 9.879 1.675 -5.767 1.00 0.00 C ATOM 215 CG GLU A 19 11.080 2.465 -5.243 1.00 0.00 C ATOM 216 CD GLU A 19 12.360 2.074 -5.976 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.336 2.050 -7.228 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.364 1.800 -5.282 1.00 0.00 O ATOM 0 H GLU A 19 9.346 0.766 -3.515 1.00 0.00 H new ATOM 0 HA GLU A 19 8.603 3.154 -4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.061 0.606 -5.659 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.742 1.869 -6.831 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.898 3.533 -5.367 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.200 2.284 -4.175 1.00 0.00 H new ATOM 225 N SER A 20 6.874 0.428 -5.552 1.00 0.00 N ATOM 226 CA SER A 20 5.681 -0.067 -6.216 1.00 0.00 C ATOM 227 C SER A 20 4.417 0.480 -5.554 1.00 0.00 C ATOM 228 O SER A 20 3.367 0.545 -6.189 1.00 0.00 O ATOM 229 CB SER A 20 5.698 -1.590 -6.136 1.00 0.00 C ATOM 230 OG SER A 20 6.821 -2.100 -6.828 1.00 0.00 O ATOM 0 H SER A 20 7.300 -0.243 -4.913 1.00 0.00 H new ATOM 0 HA SER A 20 5.675 0.263 -7.255 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.729 -1.907 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.782 -1.995 -6.565 1.00 0.00 H new ATOM 0 HG SER A 20 6.825 -3.078 -6.770 1.00 0.00 H new ATOM 236 N PHE A 21 4.511 0.880 -4.282 1.00 0.00 N ATOM 237 CA PHE A 21 3.391 1.487 -3.580 1.00 0.00 C ATOM 238 C PHE A 21 3.166 2.889 -4.130 1.00 0.00 C ATOM 239 O PHE A 21 2.040 3.264 -4.441 1.00 0.00 O ATOM 240 CB PHE A 21 3.725 1.555 -2.091 1.00 0.00 C ATOM 241 CG PHE A 21 2.558 1.873 -1.176 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.016 3.166 -1.144 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.024 0.875 -0.345 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.917 3.444 -0.318 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.926 1.153 0.479 1.00 0.00 C ATOM 246 CZ PHE A 21 0.370 2.438 0.485 1.00 0.00 C ATOM 0 H PHE A 21 5.358 0.791 -3.721 1.00 0.00 H new ATOM 0 HA PHE A 21 2.485 0.897 -3.721 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.152 0.599 -1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.497 2.310 -1.943 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.444 3.947 -1.755 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.462 -0.112 -0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.492 4.437 -0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.510 0.379 1.107 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.483 2.653 1.111 1.00 0.00 H new ATOM 256 N THR A 22 4.256 3.652 -4.250 1.00 0.00 N ATOM 257 CA THR A 22 4.231 5.018 -4.760 1.00 0.00 C ATOM 258 C THR A 22 3.961 5.029 -6.263 1.00 0.00 C ATOM 259 O THR A 22 3.746 6.090 -6.851 1.00 0.00 O ATOM 260 CB THR A 22 5.571 5.704 -4.496 1.00 0.00 C ATOM 261 OG1 THR A 22 6.123 5.295 -3.263 1.00 0.00 O ATOM 262 CG2 THR A 22 5.402 7.220 -4.415 1.00 0.00 C ATOM 0 H THR A 22 5.189 3.331 -3.992 1.00 0.00 H new ATOM 0 HA THR A 22 3.433 5.553 -4.246 1.00 0.00 H new ATOM 0 HB THR A 22 6.225 5.426 -5.323 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.625 4.463 -3.389 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.370 7.684 -4.226 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.998 7.592 -5.357 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.717 7.467 -3.604 1.00 0.00 H new ATOM 270 N SER A 23 3.973 3.851 -6.897 1.00 0.00 N ATOM 271 CA SER A 23 3.687 3.753 -8.318 1.00 0.00 C ATOM 272 C SER A 23 2.193 3.563 -8.553 1.00 0.00 C ATOM 273 O SER A 23 1.678 3.933 -9.608 1.00 0.00 O ATOM 274 CB SER A 23 4.441 2.569 -8.910 1.00 0.00 C ATOM 275 OG SER A 23 5.830 2.811 -8.913 1.00 0.00 O ATOM 0 H SER A 23 4.178 2.960 -6.444 1.00 0.00 H new ATOM 0 HA SER A 23 4.006 4.677 -8.800 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.225 1.670 -8.333 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.097 2.385 -9.928 1.00 0.00 H new ATOM 0 HG SER A 23 6.235 2.405 -8.118 1.00 0.00 H new ATOM 281 N LEU A 24 1.498 2.985 -7.570 1.00 0.00 N ATOM 282 CA LEU A 24 0.080 2.673 -7.673 1.00 0.00 C ATOM 283 C LEU A 24 -0.758 3.686 -6.905 1.00 0.00 C ATOM 284 O LEU A 24 -1.939 3.867 -7.210 1.00 0.00 O ATOM 285 CB LEU A 24 -0.148 1.261 -7.143 1.00 0.00 C ATOM 286 CG LEU A 24 0.460 0.197 -8.062 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.321 -1.176 -7.411 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.244 0.169 -9.419 1.00 0.00 C ATOM 0 H LEU A 24 1.911 2.721 -6.676 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.230 2.725 -8.717 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.288 1.173 -6.148 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.218 1.081 -7.039 1.00 0.00 H new ATOM 0 HG LEU A 24 1.510 0.445 -8.216 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.753 -1.934 -8.064 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.844 -1.180 -6.455 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.734 -1.396 -7.248 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.210 -0.596 -10.049 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.300 -0.058 -9.276 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.144 1.142 -9.901 1.00 0.00 H new ATOM 300 N THR A 25 -0.152 4.343 -5.918 1.00 0.00 N ATOM 301 CA THR A 25 -0.754 5.471 -5.231 1.00 0.00 C ATOM 302 C THR A 25 0.259 6.608 -5.271 1.00 0.00 C ATOM 303 O THR A 25 1.458 6.355 -5.276 1.00 0.00 O ATOM 304 CB THR A 25 -1.152 5.120 -3.794 1.00 0.00 C ATOM 305 OG1 THR A 25 -0.005 4.885 -3.011 1.00 0.00 O ATOM 306 CG2 THR A 25 -2.045 3.882 -3.750 1.00 0.00 C ATOM 0 H THR A 25 0.777 4.101 -5.574 1.00 0.00 H new ATOM 0 HA THR A 25 -1.680 5.764 -5.726 1.00 0.00 H new ATOM 0 HB THR A 25 -1.707 5.968 -3.393 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.622 4.322 -3.511 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.309 3.660 -2.716 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.953 4.067 -4.325 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.512 3.033 -4.178 1.00 0.00 H new ATOM 314 N LYS A 26 -0.204 7.859 -5.306 1.00 0.00 N ATOM 315 CA LYS A 26 0.684 8.995 -5.521 1.00 0.00 C ATOM 316 C LYS A 26 1.025 9.721 -4.224 1.00 0.00 C ATOM 317 O LYS A 26 1.392 10.895 -4.248 1.00 0.00 O ATOM 318 CB LYS A 26 0.116 9.925 -6.599 1.00 0.00 C ATOM 319 CG LYS A 26 -0.267 9.183 -7.885 1.00 0.00 C ATOM 320 CD LYS A 26 0.849 8.280 -8.419 1.00 0.00 C ATOM 321 CE LYS A 26 0.422 7.713 -9.773 1.00 0.00 C ATOM 322 NZ LYS A 26 1.449 6.814 -10.331 1.00 0.00 N ATOM 0 H LYS A 26 -1.186 8.107 -5.188 1.00 0.00 H new ATOM 0 HA LYS A 26 1.635 8.613 -5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.762 10.436 -6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.853 10.693 -6.834 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.155 8.579 -7.697 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.533 9.911 -8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.775 8.846 -8.522 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.047 7.470 -7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.517 7.170 -9.662 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.236 8.531 -10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.347 6.770 -11.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.394 7.175 -10.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.331 5.861 -9.931 1.00 0.00 H new ATOM 336 N CYS A 27 0.907 9.025 -3.089 1.00 0.00 N ATOM 337 CA CYS A 27 1.297 9.555 -1.791 1.00 0.00 C ATOM 338 C CYS A 27 2.825 9.622 -1.694 1.00 0.00 C ATOM 339 O CYS A 27 3.529 9.264 -2.636 1.00 0.00 O ATOM 340 CB CYS A 27 0.705 8.675 -0.685 1.00 0.00 C ATOM 341 SG CYS A 27 1.434 7.018 -0.760 1.00 0.00 S ATOM 0 H CYS A 27 0.536 8.075 -3.051 1.00 0.00 H new ATOM 0 HA CYS A 27 0.910 10.567 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.897 9.123 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.377 8.611 -0.799 1.00 0.00 H new ATOM 0 HG CYS A 27 0.803 6.306 -1.646 1.00 0.00 H new ATOM 347 N ASP A 28 3.352 10.080 -0.555 1.00 0.00 N ATOM 348 CA ASP A 28 4.791 10.141 -0.348 1.00 0.00 C ATOM 349 C ASP A 28 5.329 8.747 -0.017 1.00 0.00 C ATOM 350 O ASP A 28 4.610 7.953 0.591 1.00 0.00 O ATOM 351 CB ASP A 28 5.078 11.149 0.766 1.00 0.00 C ATOM 352 CG ASP A 28 6.550 11.538 0.820 1.00 0.00 C ATOM 353 OD1 ASP A 28 6.933 12.464 0.068 1.00 0.00 O ATOM 354 OD2 ASP A 28 7.281 10.907 1.612 1.00 0.00 O ATOM 0 H ASP A 28 2.799 10.413 0.235 1.00 0.00 H new ATOM 0 HA ASP A 28 5.299 10.473 -1.254 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.473 12.042 0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.780 10.724 1.725 1.00 0.00 H new ATOM 672 N ALA A 46 -1.126 -4.297 1.682 1.00 0.00 N ATOM 673 CA ALA A 46 -0.914 -2.948 2.181 1.00 0.00 C ATOM 674 C ALA A 46 -1.716 -1.897 1.420 1.00 0.00 C ATOM 675 O ALA A 46 -2.073 -0.869 1.992 1.00 0.00 O ATOM 676 CB ALA A 46 0.572 -2.651 2.047 1.00 0.00 C ATOM 0 HA ALA A 46 -1.253 -2.899 3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.776 -1.644 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.141 -3.372 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.865 -2.724 1.000 1.00 0.00 H new ATOM 682 N LEU A 47 -2.005 -2.130 0.137 1.00 0.00 N ATOM 683 CA LEU A 47 -2.751 -1.158 -0.640 1.00 0.00 C ATOM 684 C LEU A 47 -4.209 -1.137 -0.193 1.00 0.00 C ATOM 685 O LEU A 47 -4.857 -0.102 -0.279 1.00 0.00 O ATOM 686 CB LEU A 47 -2.627 -1.491 -2.131 1.00 0.00 C ATOM 687 CG LEU A 47 -1.239 -1.181 -2.688 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.180 -1.646 -4.140 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.939 0.318 -2.647 1.00 0.00 C ATOM 0 H LEU A 47 -1.735 -2.972 -0.372 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.339 -0.162 -0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.848 -2.547 -2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.373 -0.926 -2.689 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.501 -1.698 -2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.194 -1.431 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.366 -2.719 -4.186 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.938 -1.121 -4.721 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.057 0.501 -3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.677 0.853 -3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.983 0.670 -1.616 1.00 0.00 H new ATOM 701 N ASN A 48 -4.730 -2.270 0.287 1.00 0.00 N ATOM 702 CA ASN A 48 -6.104 -2.352 0.759 1.00 0.00 C ATOM 703 C ASN A 48 -6.249 -1.531 2.031 1.00 0.00 C ATOM 704 O ASN A 48 -7.271 -0.887 2.248 1.00 0.00 O ATOM 705 CB ASN A 48 -6.461 -3.813 1.040 1.00 0.00 C ATOM 706 CG ASN A 48 -5.982 -4.695 -0.091 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.706 -4.976 -1.042 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.733 -5.126 0.035 1.00 0.00 N ATOM 0 H ASN A 48 -4.212 -3.146 0.357 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.778 -1.959 -0.002 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.006 -4.132 1.978 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.540 -3.915 1.158 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.325 -5.725 -0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.181 -4.858 0.849 1.00 0.00 H new ATOM 715 N ASP A 49 -5.209 -1.557 2.865 1.00 0.00 N ATOM 716 CA ASP A 49 -5.176 -0.789 4.103 1.00 0.00 C ATOM 717 C ASP A 49 -5.171 0.706 3.796 1.00 0.00 C ATOM 718 O ASP A 49 -5.637 1.513 4.595 1.00 0.00 O ATOM 719 CB ASP A 49 -3.913 -1.197 4.866 1.00 0.00 C ATOM 720 CG ASP A 49 -3.934 -0.812 6.343 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.038 -0.553 6.873 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.833 -0.780 6.938 1.00 0.00 O ATOM 0 H ASP A 49 -4.369 -2.111 2.699 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.059 -0.993 4.708 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.782 -2.276 4.783 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.048 -0.734 4.392 1.00 0.00 H new ATOM 727 N TYR A 50 -4.644 1.071 2.625 1.00 0.00 N ATOM 728 CA TYR A 50 -4.643 2.446 2.159 1.00 0.00 C ATOM 729 C TYR A 50 -5.968 2.789 1.481 1.00 0.00 C ATOM 730 O TYR A 50 -6.446 3.916 1.580 1.00 0.00 O ATOM 731 CB TYR A 50 -3.471 2.627 1.197 1.00 0.00 C ATOM 732 CG TYR A 50 -3.307 4.039 0.686 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.574 4.975 1.429 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.899 4.410 -0.530 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.429 6.290 0.954 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.761 5.720 -1.010 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.022 6.667 -0.268 1.00 0.00 C ATOM 738 OH TYR A 50 -2.888 7.943 -0.727 1.00 0.00 O ATOM 0 H TYR A 50 -4.207 0.415 1.977 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.530 3.124 3.005 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.552 2.324 1.699 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.605 1.957 0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.121 4.686 2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.463 3.685 -1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.863 7.011 1.525 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.219 6.004 -1.946 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.357 8.034 -1.583 1.00 0.00 H new ATOM 748 N TYR A 51 -6.571 1.820 0.790 1.00 0.00 N ATOM 749 CA TYR A 51 -7.861 2.005 0.140 1.00 0.00 C ATOM 750 C TYR A 51 -9.007 1.957 1.152 1.00 0.00 C ATOM 751 O TYR A 51 -10.150 2.249 0.810 1.00 0.00 O ATOM 752 CB TYR A 51 -8.052 0.945 -0.947 1.00 0.00 C ATOM 753 CG TYR A 51 -7.011 1.000 -2.045 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.569 2.246 -2.518 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.490 -0.184 -2.585 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.602 2.314 -3.527 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.522 -0.123 -3.599 1.00 0.00 C ATOM 758 CZ TYR A 51 -5.078 1.125 -4.078 1.00 0.00 C ATOM 759 OH TYR A 51 -4.144 1.189 -5.070 1.00 0.00 O ATOM 0 H TYR A 51 -6.176 0.888 0.668 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.875 2.992 -0.321 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.028 -0.043 -0.486 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.040 1.067 -1.390 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.977 3.155 -2.102 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.833 -1.141 -2.221 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.258 3.274 -3.883 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.117 -1.034 -4.013 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.887 0.282 -5.337 1.00 0.00 H new ATOM 769 N ASP A 52 -8.707 1.586 2.398 1.00 0.00 N ATOM 770 CA ASP A 52 -9.673 1.569 3.478 1.00 0.00 C ATOM 771 C ASP A 52 -9.601 2.851 4.303 1.00 0.00 C ATOM 772 O ASP A 52 -10.596 3.244 4.910 1.00 0.00 O ATOM 773 CB ASP A 52 -9.341 0.392 4.394 1.00 0.00 C ATOM 774 CG ASP A 52 -9.707 -0.964 3.793 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.492 -0.991 2.817 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.195 -1.977 4.321 1.00 0.00 O ATOM 0 H ASP A 52 -7.774 1.287 2.680 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.673 1.482 3.054 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.275 0.406 4.619 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.868 0.517 5.340 1.00 0.00 H new ATOM 781 N LYS A 53 -8.430 3.499 4.325 1.00 0.00 N ATOM 782 CA LYS A 53 -8.177 4.597 5.248 1.00 0.00 C ATOM 783 C LYS A 53 -7.717 5.898 4.586 1.00 0.00 C ATOM 784 O LYS A 53 -7.666 6.926 5.261 1.00 0.00 O ATOM 785 CB LYS A 53 -7.143 4.107 6.257 1.00 0.00 C ATOM 786 CG LYS A 53 -7.695 2.916 7.041 1.00 0.00 C ATOM 787 CD LYS A 53 -6.590 2.363 7.925 1.00 0.00 C ATOM 788 CE LYS A 53 -7.103 1.141 8.683 1.00 0.00 C ATOM 789 NZ LYS A 53 -5.993 0.421 9.331 1.00 0.00 N ATOM 0 H LYS A 53 -7.646 3.277 3.711 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.122 4.861 5.723 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.228 3.819 5.740 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.882 4.913 6.942 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.546 3.224 7.648 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.053 2.146 6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.727 2.091 7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.257 3.126 8.628 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.828 1.452 9.435 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.623 0.474 7.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.376 -0.278 10.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.426 -0.066 8.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -5.392 1.098 9.843 1.00 0.00 H new ATOM 803 N GLU A 54 -7.386 5.879 3.293 1.00 0.00 N ATOM 804 CA GLU A 54 -6.886 7.064 2.596 1.00 0.00 C ATOM 805 C GLU A 54 -7.458 7.187 1.186 1.00 0.00 C ATOM 806 O GLU A 54 -6.972 7.996 0.394 1.00 0.00 O ATOM 807 CB GLU A 54 -5.358 7.015 2.506 1.00 0.00 C ATOM 808 CG GLU A 54 -4.681 7.065 3.878 1.00 0.00 C ATOM 809 CD GLU A 54 -4.928 8.387 4.607 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.211 9.400 3.925 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.835 8.381 5.854 1.00 0.00 O ATOM 0 H GLU A 54 -7.456 5.049 2.705 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.207 7.932 3.173 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.058 6.102 1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.007 7.852 1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.049 6.242 4.491 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.608 6.917 3.755 1.00 0.00 H new ATOM 818 N ILE A 55 -8.482 6.398 0.848 1.00 0.00 N ATOM 819 CA ILE A 55 -9.033 6.408 -0.496 1.00 0.00 C ATOM 820 C ILE A 55 -9.614 7.786 -0.823 1.00 0.00 C ATOM 821 O ILE A 55 -10.162 8.462 0.049 1.00 0.00 O ATOM 822 CB ILE A 55 -10.049 5.273 -0.642 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.448 5.130 -2.112 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.265 5.509 0.257 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.321 3.895 -2.337 1.00 0.00 C ATOM 0 H ILE A 55 -8.940 5.749 1.489 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.245 6.228 -1.227 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.593 4.338 -0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -10.987 6.021 -2.432 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.552 5.061 -2.729 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.972 4.689 0.135 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.944 5.560 1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.746 6.447 -0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.586 3.824 -3.392 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.771 3.002 -2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.229 3.977 -1.739 1.00 0.00 H new ATOM 837 N GLY A 56 -9.495 8.205 -2.088 1.00 0.00 N ATOM 838 CA GLY A 56 -9.903 9.539 -2.513 1.00 0.00 C ATOM 839 C GLY A 56 -11.410 9.687 -2.716 1.00 0.00 C ATOM 840 O GLY A 56 -11.896 10.812 -2.843 1.00 0.00 O ATOM 0 H GLY A 56 -9.115 7.629 -2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.573 10.264 -1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.394 9.785 -3.445 1.00 0.00 H new ATOM 844 N THR A 57 -12.154 8.578 -2.748 1.00 0.00 N ATOM 845 CA THR A 57 -13.599 8.617 -2.944 1.00 0.00 C ATOM 846 C THR A 57 -14.254 7.354 -2.390 1.00 0.00 C ATOM 847 O THR A 57 -13.575 6.365 -2.122 1.00 0.00 O ATOM 848 CB THR A 57 -13.922 8.782 -4.434 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.315 8.933 -4.602 1.00 0.00 O ATOM 850 CG2 THR A 57 -13.454 7.572 -5.245 1.00 0.00 C ATOM 0 H THR A 57 -11.773 7.638 -2.640 1.00 0.00 H new ATOM 0 HA THR A 57 -14.001 9.472 -2.401 1.00 0.00 H new ATOM 0 HB THR A 57 -13.396 9.666 -4.794 1.00 0.00 H new ATOM 0 HG1 THR A 57 -15.628 8.324 -5.303 1.00 0.00 H new ATOM 0 HG21 THR A 57 -13.699 7.722 -6.297 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.376 7.456 -5.136 1.00 0.00 H new ATOM 0 HG23 THR A 57 -13.954 6.674 -4.881 1.00 0.00 H new ATOM 858 N PHE A 58 -15.577 7.389 -2.223 1.00 0.00 N ATOM 859 CA PHE A 58 -16.362 6.278 -1.709 1.00 0.00 C ATOM 860 C PHE A 58 -17.474 5.908 -2.690 1.00 0.00 C ATOM 861 O PHE A 58 -18.316 5.060 -2.397 1.00 0.00 O ATOM 862 CB PHE A 58 -16.916 6.666 -0.347 1.00 0.00 C ATOM 863 CG PHE A 58 -15.804 6.937 0.633 1.00 0.00 C ATOM 864 CD1 PHE A 58 -15.214 5.873 1.324 1.00 0.00 C ATOM 865 CD2 PHE A 58 -15.348 8.247 0.828 1.00 0.00 C ATOM 866 CE1 PHE A 58 -14.158 6.118 2.206 1.00 0.00 C ATOM 867 CE2 PHE A 58 -14.296 8.495 1.720 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.698 7.428 2.408 1.00 0.00 C ATOM 0 H PHE A 58 -16.139 8.210 -2.447 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.734 5.394 -1.596 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.543 7.552 -0.445 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.552 5.866 0.032 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.574 4.865 1.176 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -15.806 9.065 0.292 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -13.695 5.297 2.733 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -13.946 9.505 1.878 1.00 0.00 H new ATOM 0 HZ PHE A 58 -12.884 7.615 3.093 1.00 0.00 H new ATOM 878 N THR A 59 -17.473 6.550 -3.859 1.00 0.00 N ATOM 879 CA THR A 59 -18.466 6.329 -4.902 1.00 0.00 C ATOM 880 C THR A 59 -17.827 6.424 -6.284 1.00 0.00 C ATOM 881 O THR A 59 -16.718 6.937 -6.431 1.00 0.00 O ATOM 882 CB THR A 59 -19.614 7.329 -4.740 1.00 0.00 C ATOM 883 OG1 THR A 59 -20.641 7.034 -5.659 1.00 0.00 O ATOM 884 CG2 THR A 59 -19.149 8.766 -4.964 1.00 0.00 C ATOM 0 H THR A 59 -16.771 7.247 -4.108 1.00 0.00 H new ATOM 0 HA THR A 59 -18.873 5.323 -4.804 1.00 0.00 H new ATOM 0 HB THR A 59 -19.982 7.240 -3.718 1.00 0.00 H new ATOM 0 HG1 THR A 59 -21.373 7.676 -5.549 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.993 9.445 -4.840 1.00 0.00 H new ATOM 0 HG22 THR A 59 -18.374 9.015 -4.239 1.00 0.00 H new ATOM 0 HG23 THR A 59 -18.748 8.866 -5.973 1.00 0.00 H new