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= 0.454 USER MOD Set 1.2: A 15 GLN : amide:sc= -3.35! K(o=-2.9!,f=0.075) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 89:sc= 1.25 USER MOD Single : A 23 SER OG : rot 120:sc= 1.25 USER MOD Single : A 25 THR OG1 : rot -67:sc= 1.27 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0.496 USER MOD Single : A 48 ASN : amide:sc= -1.9! K(o=-1.9!,f=0.33) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.15 USER MOD Single : A 51 TYR OH : rot -4:sc= 0.0503 USER MOD Single : A 53 LYS NZ :NH3+ -173:sc= 0.759 (180deg=0.693) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0442 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.801 -1.343 -1.654 1.00 0.00 N ATOM 110 CA SER A 12 16.638 -1.946 -0.339 1.00 0.00 C ATOM 111 C SER A 12 15.401 -2.846 -0.369 1.00 0.00 C ATOM 112 O SER A 12 14.651 -2.814 -1.342 1.00 0.00 O ATOM 113 CB SER A 12 16.504 -0.835 0.704 1.00 0.00 C ATOM 114 OG SER A 12 15.148 -0.587 1.012 1.00 0.00 O ATOM 0 HA SER A 12 17.502 -2.555 -0.073 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.040 -1.116 1.610 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.968 0.078 0.329 1.00 0.00 H new ATOM 0 HG SER A 12 15.090 0.126 1.682 1.00 0.00 H new ATOM 120 N PRO A 13 15.158 -3.651 0.673 1.00 0.00 N ATOM 121 CA PRO A 13 14.034 -4.571 0.706 1.00 0.00 C ATOM 122 C PRO A 13 12.733 -3.803 0.868 1.00 0.00 C ATOM 123 O PRO A 13 11.679 -4.240 0.409 1.00 0.00 O ATOM 124 CB PRO A 13 14.279 -5.413 1.955 1.00 0.00 C ATOM 125 CG PRO A 13 14.979 -4.418 2.885 1.00 0.00 C ATOM 126 CD PRO A 13 15.915 -3.712 1.906 1.00 0.00 C ATOM 0 HA PRO A 13 13.955 -5.164 -0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.349 -5.785 2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.903 -6.282 1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.277 -3.729 3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.522 -4.916 3.688 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.183 -2.716 2.259 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.845 -4.265 1.775 1.00 0.00 H new ATOM 134 N GLU A 14 12.820 -2.650 1.528 1.00 0.00 N ATOM 135 CA GLU A 14 11.687 -1.771 1.703 1.00 0.00 C ATOM 136 C GLU A 14 11.464 -0.993 0.414 1.00 0.00 C ATOM 137 O GLU A 14 10.333 -0.657 0.082 1.00 0.00 O ATOM 138 CB GLU A 14 11.972 -0.825 2.865 1.00 0.00 C ATOM 139 CG GLU A 14 12.049 -1.564 4.196 1.00 0.00 C ATOM 140 CD GLU A 14 12.233 -0.603 5.367 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.218 0.626 5.122 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.387 -1.104 6.504 1.00 0.00 O ATOM 0 H GLU A 14 13.682 -2.307 1.953 1.00 0.00 H new ATOM 0 HA GLU A 14 10.786 -2.342 1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.912 -0.303 2.685 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.190 -0.067 2.916 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.139 -2.145 4.342 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.878 -2.271 4.172 1.00 0.00 H new ATOM 149 N GLN A 15 12.543 -0.705 -0.319 1.00 0.00 N ATOM 150 CA GLN A 15 12.465 0.023 -1.573 1.00 0.00 C ATOM 151 C GLN A 15 11.776 -0.803 -2.636 1.00 0.00 C ATOM 152 O GLN A 15 11.149 -0.263 -3.542 1.00 0.00 O ATOM 153 CB GLN A 15 13.879 0.365 -2.040 1.00 0.00 C ATOM 154 CG GLN A 15 14.086 1.865 -1.929 1.00 0.00 C ATOM 155 CD GLN A 15 14.277 2.263 -0.472 1.00 0.00 C ATOM 156 OE1 GLN A 15 15.333 2.757 -0.084 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.251 2.053 0.347 1.00 0.00 N ATOM 0 H GLN A 15 13.491 -0.973 -0.054 1.00 0.00 H new ATOM 0 HA GLN A 15 11.887 0.933 -1.413 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.614 -0.163 -1.432 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.024 0.040 -3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.957 2.163 -2.512 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.227 2.390 -2.347 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.389 1.641 -0.010 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.326 2.304 1.333 1.00 0.00 H new ATOM 166 N GLU A 16 11.891 -2.123 -2.527 1.00 0.00 N ATOM 167 CA GLU A 16 11.283 -2.984 -3.521 1.00 0.00 C ATOM 168 C GLU A 16 9.769 -3.042 -3.340 1.00 0.00 C ATOM 169 O GLU A 16 9.049 -3.431 -4.256 1.00 0.00 O ATOM 170 CB GLU A 16 11.877 -4.392 -3.465 1.00 0.00 C ATOM 171 CG GLU A 16 13.311 -4.383 -3.984 1.00 0.00 C ATOM 172 CD GLU A 16 13.873 -5.795 -4.091 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.392 -6.297 -3.069 1.00 0.00 O ATOM 174 OE2 GLU A 16 13.782 -6.370 -5.200 1.00 0.00 O ATOM 0 H GLU A 16 12.388 -2.605 -1.778 1.00 0.00 H new ATOM 0 HA GLU A 16 11.498 -2.559 -4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.856 -4.762 -2.440 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.271 -5.074 -4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.343 -3.902 -4.962 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.937 -3.790 -3.317 1.00 0.00 H new ATOM 181 N ALA A 17 9.289 -2.650 -2.157 1.00 0.00 N ATOM 182 CA ALA A 17 7.864 -2.598 -1.867 1.00 0.00 C ATOM 183 C ALA A 17 7.334 -1.160 -1.860 1.00 0.00 C ATOM 184 O ALA A 17 6.162 -0.937 -2.158 1.00 0.00 O ATOM 185 CB ALA A 17 7.616 -3.281 -0.522 1.00 0.00 C ATOM 0 H ALA A 17 9.881 -2.361 -1.378 1.00 0.00 H new ATOM 0 HA ALA A 17 7.322 -3.122 -2.655 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.552 -3.251 -0.289 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.947 -4.318 -0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.173 -2.762 0.258 1.00 0.00 H new ATOM 191 N ILE A 18 8.185 -0.185 -1.530 1.00 0.00 N ATOM 192 CA ILE A 18 7.787 1.215 -1.457 1.00 0.00 C ATOM 193 C ILE A 18 7.760 1.846 -2.845 1.00 0.00 C ATOM 194 O ILE A 18 6.912 2.693 -3.115 1.00 0.00 O ATOM 195 CB ILE A 18 8.743 1.958 -0.517 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.453 1.539 0.931 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.596 3.476 -0.658 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.569 1.970 1.884 1.00 0.00 C ATOM 0 H ILE A 18 9.167 -0.348 -1.307 1.00 0.00 H new ATOM 0 HA ILE A 18 6.775 1.287 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 18 9.766 1.695 -0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.510 1.979 1.254 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.333 0.457 0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.288 3.973 0.022 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.821 3.770 -1.683 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.574 3.767 -0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.324 1.654 2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.508 1.509 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.672 3.055 1.857 1.00 0.00 H new ATOM 210 N GLU A 19 8.671 1.451 -3.738 1.00 0.00 N ATOM 211 CA GLU A 19 8.703 2.046 -5.067 1.00 0.00 C ATOM 212 C GLU A 19 7.519 1.568 -5.909 1.00 0.00 C ATOM 213 O GLU A 19 7.195 2.204 -6.908 1.00 0.00 O ATOM 214 CB GLU A 19 10.037 1.746 -5.754 1.00 0.00 C ATOM 215 CG GLU A 19 11.166 2.517 -5.063 1.00 0.00 C ATOM 216 CD GLU A 19 12.526 2.270 -5.720 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.552 1.783 -6.873 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.546 2.574 -5.063 1.00 0.00 O ATOM 0 H GLU A 19 9.380 0.738 -3.567 1.00 0.00 H new ATOM 0 HA GLU A 19 8.614 3.127 -4.964 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.241 0.676 -5.719 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.985 2.026 -6.806 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.942 3.583 -5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.213 2.225 -4.014 1.00 0.00 H new ATOM 225 N SER A 20 6.876 0.466 -5.518 1.00 0.00 N ATOM 226 CA SER A 20 5.690 -0.044 -6.183 1.00 0.00 C ATOM 227 C SER A 20 4.423 0.455 -5.498 1.00 0.00 C ATOM 228 O SER A 20 3.364 0.493 -6.122 1.00 0.00 O ATOM 229 CB SER A 20 5.749 -1.566 -6.142 1.00 0.00 C ATOM 230 OG SER A 20 6.835 -2.029 -6.917 1.00 0.00 O ATOM 0 H SER A 20 7.172 -0.099 -4.722 1.00 0.00 H new ATOM 0 HA SER A 20 5.663 0.309 -7.214 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.856 -1.906 -5.112 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.817 -1.985 -6.521 1.00 0.00 H new ATOM 0 HG SER A 20 6.867 -3.008 -6.884 1.00 0.00 H new ATOM 236 N PHE A 21 4.513 0.844 -4.223 1.00 0.00 N ATOM 237 CA PHE A 21 3.379 1.399 -3.499 1.00 0.00 C ATOM 238 C PHE A 21 3.137 2.822 -3.978 1.00 0.00 C ATOM 239 O PHE A 21 2.005 3.209 -4.255 1.00 0.00 O ATOM 240 CB PHE A 21 3.698 1.380 -2.003 1.00 0.00 C ATOM 241 CG PHE A 21 2.535 1.714 -1.089 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.958 2.995 -1.109 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.023 0.748 -0.208 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.862 3.293 -0.291 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.926 1.046 0.612 1.00 0.00 C ATOM 246 CZ PHE A 21 0.339 2.315 0.567 1.00 0.00 C ATOM 0 H PHE A 21 5.369 0.782 -3.672 1.00 0.00 H new ATOM 0 HA PHE A 21 2.479 0.811 -3.679 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.073 0.391 -1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.505 2.088 -1.811 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.363 3.755 -1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.477 -0.231 -0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.419 4.277 -0.321 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.533 0.294 1.280 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.513 2.541 1.191 1.00 0.00 H new ATOM 256 N THR A 22 4.220 3.595 -4.075 1.00 0.00 N ATOM 257 CA THR A 22 4.178 4.979 -4.539 1.00 0.00 C ATOM 258 C THR A 22 3.924 5.040 -6.044 1.00 0.00 C ATOM 259 O THR A 22 3.736 6.122 -6.599 1.00 0.00 O ATOM 260 CB THR A 22 5.504 5.677 -4.244 1.00 0.00 C ATOM 261 OG1 THR A 22 6.065 5.213 -3.034 1.00 0.00 O ATOM 262 CG2 THR A 22 5.318 7.187 -4.091 1.00 0.00 C ATOM 0 H THR A 22 5.157 3.274 -3.831 1.00 0.00 H new ATOM 0 HA THR A 22 3.366 5.480 -4.012 1.00 0.00 H new ATOM 0 HB THR A 22 6.158 5.454 -5.087 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.626 4.430 -3.213 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.281 7.653 -3.882 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.909 7.599 -5.014 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.632 7.388 -3.268 1.00 0.00 H new ATOM 270 N SER A 23 3.917 3.885 -6.715 1.00 0.00 N ATOM 271 CA SER A 23 3.618 3.829 -8.137 1.00 0.00 C ATOM 272 C SER A 23 2.137 3.552 -8.372 1.00 0.00 C ATOM 273 O SER A 23 1.602 3.881 -9.429 1.00 0.00 O ATOM 274 CB SER A 23 4.427 2.718 -8.790 1.00 0.00 C ATOM 275 OG SER A 23 5.785 3.082 -8.886 1.00 0.00 O ATOM 0 H SER A 23 4.116 2.979 -6.291 1.00 0.00 H new ATOM 0 HA SER A 23 3.876 4.794 -8.573 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.331 1.801 -8.208 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.030 2.508 -9.783 1.00 0.00 H new ATOM 0 HG SER A 23 6.332 2.440 -8.386 1.00 0.00 H new ATOM 281 N LEU A 24 1.482 2.943 -7.380 1.00 0.00 N ATOM 282 CA LEU A 24 0.082 2.564 -7.457 1.00 0.00 C ATOM 283 C LEU A 24 -0.781 3.498 -6.613 1.00 0.00 C ATOM 284 O LEU A 24 -2.007 3.459 -6.691 1.00 0.00 O ATOM 285 CB LEU A 24 -0.055 1.114 -7.000 1.00 0.00 C ATOM 286 CG LEU A 24 0.568 0.135 -8.000 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.536 -1.279 -7.428 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.194 0.131 -9.326 1.00 0.00 C ATOM 0 H LEU A 24 1.921 2.699 -6.492 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.269 2.651 -8.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.424 0.993 -6.028 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.110 0.874 -6.867 1.00 0.00 H new ATOM 0 HG LEU A 24 1.594 0.457 -8.178 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.980 -1.971 -8.143 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.101 -1.308 -6.496 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.497 -1.570 -7.235 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.274 -0.574 -10.013 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.228 -0.166 -9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.172 1.130 -9.761 1.00 0.00 H new ATOM 300 N THR A 25 -0.129 4.335 -5.808 1.00 0.00 N ATOM 301 CA THR A 25 -0.770 5.405 -5.065 1.00 0.00 C ATOM 302 C THR A 25 0.009 6.683 -5.355 1.00 0.00 C ATOM 303 O THR A 25 1.055 6.625 -6.001 1.00 0.00 O ATOM 304 CB THR A 25 -0.803 5.105 -3.565 1.00 0.00 C ATOM 305 OG1 THR A 25 0.510 5.107 -3.049 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.466 3.762 -3.271 1.00 0.00 C ATOM 0 H THR A 25 0.878 4.283 -5.655 1.00 0.00 H new ATOM 0 HA THR A 25 -1.809 5.511 -5.376 1.00 0.00 H new ATOM 0 HB THR A 25 -1.394 5.884 -3.083 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.010 4.353 -3.425 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.470 3.586 -2.195 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.491 3.774 -3.640 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.911 2.966 -3.767 1.00 0.00 H new ATOM 314 N LYS A 26 -0.475 7.836 -4.892 1.00 0.00 N ATOM 315 CA LYS A 26 0.193 9.110 -5.133 1.00 0.00 C ATOM 316 C LYS A 26 0.537 9.803 -3.817 1.00 0.00 C ATOM 317 O LYS A 26 0.667 11.023 -3.762 1.00 0.00 O ATOM 318 CB LYS A 26 -0.640 9.978 -6.081 1.00 0.00 C ATOM 319 CG LYS A 26 -0.811 9.309 -7.453 1.00 0.00 C ATOM 320 CD LYS A 26 0.520 9.096 -8.185 1.00 0.00 C ATOM 321 CE LYS A 26 1.193 10.434 -8.491 1.00 0.00 C ATOM 322 NZ LYS A 26 2.464 10.232 -9.215 1.00 0.00 N ATOM 0 H LYS A 26 -1.333 7.911 -4.345 1.00 0.00 H new ATOM 0 HA LYS A 26 1.144 8.930 -5.633 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.620 10.163 -5.640 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.159 10.948 -6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.306 8.347 -7.323 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.466 9.923 -8.072 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.182 8.483 -7.574 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.346 8.551 -9.113 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.524 11.054 -9.088 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.381 10.972 -7.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.902 11.155 -9.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.108 9.660 -8.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.278 9.739 -10.112 1.00 0.00 H new ATOM 336 N CYS A 27 0.681 9.006 -2.756 1.00 0.00 N ATOM 337 CA CYS A 27 1.095 9.489 -1.450 1.00 0.00 C ATOM 338 C CYS A 27 2.618 9.639 -1.410 1.00 0.00 C ATOM 339 O CYS A 27 3.295 9.517 -2.429 1.00 0.00 O ATOM 340 CB CYS A 27 0.609 8.506 -0.382 1.00 0.00 C ATOM 341 SG CYS A 27 0.563 9.329 1.235 1.00 0.00 S ATOM 0 H CYS A 27 0.511 8.001 -2.786 1.00 0.00 H new ATOM 0 HA CYS A 27 0.657 10.468 -1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.383 8.135 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.272 7.642 -0.342 1.00 0.00 H new ATOM 0 HG CYS A 27 0.148 8.490 2.137 1.00 0.00 H new ATOM 347 N ASP A 28 3.154 9.908 -0.222 1.00 0.00 N ATOM 348 CA ASP A 28 4.584 10.073 -0.014 1.00 0.00 C ATOM 349 C ASP A 28 5.213 8.730 0.376 1.00 0.00 C ATOM 350 O ASP A 28 4.560 7.934 1.047 1.00 0.00 O ATOM 351 CB ASP A 28 4.798 11.134 1.063 1.00 0.00 C ATOM 352 CG ASP A 28 6.257 11.562 1.147 1.00 0.00 C ATOM 353 OD1 ASP A 28 6.627 12.511 0.418 1.00 0.00 O ATOM 354 OD2 ASP A 28 6.988 10.934 1.942 1.00 0.00 O ATOM 0 H ASP A 28 2.601 10.018 0.628 1.00 0.00 H new ATOM 0 HA ASP A 28 5.070 10.404 -0.932 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.175 12.002 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.477 10.743 2.028 1.00 0.00 H new ATOM 672 N ALA A 46 -1.440 -4.293 1.555 1.00 0.00 N ATOM 673 CA ALA A 46 -1.090 -2.972 2.049 1.00 0.00 C ATOM 674 C ALA A 46 -1.814 -1.877 1.282 1.00 0.00 C ATOM 675 O ALA A 46 -2.194 -0.861 1.859 1.00 0.00 O ATOM 676 CB ALA A 46 0.412 -2.802 1.876 1.00 0.00 C ATOM 0 HA ALA A 46 -1.385 -2.888 3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.711 -1.818 2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.933 -3.572 2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.669 -2.894 0.821 1.00 0.00 H new ATOM 682 N LEU A 47 -2.014 -2.082 -0.023 1.00 0.00 N ATOM 683 CA LEU A 47 -2.694 -1.108 -0.857 1.00 0.00 C ATOM 684 C LEU A 47 -4.173 -1.051 -0.482 1.00 0.00 C ATOM 685 O LEU A 47 -4.797 -0.002 -0.595 1.00 0.00 O ATOM 686 CB LEU A 47 -2.512 -1.514 -2.322 1.00 0.00 C ATOM 687 CG LEU A 47 -1.083 -1.272 -2.816 1.00 0.00 C ATOM 688 CD1 LEU A 47 -0.981 -1.769 -4.253 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.716 0.209 -2.787 1.00 0.00 C ATOM 0 H LEU A 47 -1.710 -2.920 -0.519 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.272 -0.114 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.761 -2.569 -2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.209 -0.951 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.397 -1.805 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.031 -1.605 -4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.212 -2.834 -4.287 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.689 -1.224 -4.878 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.305 0.338 -3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.398 0.766 -3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.792 0.583 -1.766 1.00 0.00 H new ATOM 701 N ASN A 48 -4.736 -2.175 -0.034 1.00 0.00 N ATOM 702 CA ASN A 48 -6.140 -2.256 0.332 1.00 0.00 C ATOM 703 C ASN A 48 -6.398 -1.431 1.583 1.00 0.00 C ATOM 704 O ASN A 48 -7.446 -0.805 1.704 1.00 0.00 O ATOM 705 CB ASN A 48 -6.516 -3.717 0.587 1.00 0.00 C ATOM 706 CG ASN A 48 -5.924 -4.605 -0.485 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.563 -4.932 -1.481 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.672 -4.993 -0.270 1.00 0.00 N ATOM 0 H ASN A 48 -4.227 -3.051 0.083 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.748 -1.862 -0.482 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.154 -4.027 1.567 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.601 -3.824 0.600 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.199 -5.590 -0.949 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.183 -4.694 0.574 1.00 0.00 H new ATOM 715 N ASP A 49 -5.441 -1.430 2.513 1.00 0.00 N ATOM 716 CA ASP A 49 -5.588 -0.657 3.739 1.00 0.00 C ATOM 717 C ASP A 49 -5.559 0.835 3.432 1.00 0.00 C ATOM 718 O ASP A 49 -6.119 1.640 4.173 1.00 0.00 O ATOM 719 CB ASP A 49 -4.479 -1.022 4.728 1.00 0.00 C ATOM 720 CG ASP A 49 -4.946 -0.857 6.170 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.995 -1.447 6.513 1.00 0.00 O ATOM 722 OD2 ASP A 49 -4.260 -0.142 6.932 1.00 0.00 O ATOM 0 H ASP A 49 -4.567 -1.951 2.439 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.551 -0.896 4.191 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.165 -2.052 4.561 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.609 -0.390 4.551 1.00 0.00 H new ATOM 727 N TYR A 50 -4.900 1.203 2.331 1.00 0.00 N ATOM 728 CA TYR A 50 -4.844 2.582 1.871 1.00 0.00 C ATOM 729 C TYR A 50 -6.097 2.919 1.065 1.00 0.00 C ATOM 730 O TYR A 50 -6.573 4.051 1.087 1.00 0.00 O ATOM 731 CB TYR A 50 -3.574 2.760 1.044 1.00 0.00 C ATOM 732 CG TYR A 50 -3.352 4.171 0.563 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.651 5.087 1.359 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.858 4.560 -0.686 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.461 6.402 0.911 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.680 5.873 -1.138 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.984 6.802 -0.339 1.00 0.00 C ATOM 738 OH TYR A 50 -2.823 8.081 -0.774 1.00 0.00 O ATOM 0 H TYR A 50 -4.391 0.549 1.736 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.814 3.268 2.717 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.716 2.451 1.642 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.617 2.095 0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.257 4.780 2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.386 3.845 -1.300 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.916 7.108 1.520 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.075 6.173 -2.097 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.244 8.183 -1.653 1.00 0.00 H new ATOM 748 N TYR A 51 -6.635 1.929 0.349 1.00 0.00 N ATOM 749 CA TYR A 51 -7.869 2.084 -0.411 1.00 0.00 C ATOM 750 C TYR A 51 -9.096 2.014 0.501 1.00 0.00 C ATOM 751 O TYR A 51 -10.220 2.215 0.040 1.00 0.00 O ATOM 752 CB TYR A 51 -7.939 1.011 -1.498 1.00 0.00 C ATOM 753 CG TYR A 51 -6.810 1.084 -2.502 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.297 2.333 -2.884 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.272 -0.093 -3.047 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.247 2.416 -3.805 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.225 -0.016 -3.975 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.708 1.239 -4.357 1.00 0.00 C ATOM 759 OH TYR A 51 -3.690 1.304 -5.262 1.00 0.00 O ATOM 0 H TYR A 51 -6.224 0.998 0.282 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.868 3.068 -0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.930 0.028 -1.026 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.888 1.103 -2.026 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.715 3.236 -2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.664 -1.055 -2.752 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.852 3.379 -4.091 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.813 -0.920 -4.399 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.495 2.242 -5.468 1.00 0.00 H new ATOM 769 N ASP A 52 -8.892 1.733 1.787 1.00 0.00 N ATOM 770 CA ASP A 52 -9.959 1.720 2.774 1.00 0.00 C ATOM 771 C ASP A 52 -9.949 2.989 3.619 1.00 0.00 C ATOM 772 O ASP A 52 -10.982 3.373 4.168 1.00 0.00 O ATOM 773 CB ASP A 52 -9.741 0.528 3.703 1.00 0.00 C ATOM 774 CG ASP A 52 -10.047 -0.821 3.053 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.750 -0.835 2.017 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.573 -1.841 3.603 1.00 0.00 O ATOM 0 H ASP A 52 -7.974 1.507 2.171 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.913 1.655 2.252 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.706 0.530 4.046 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.369 0.647 4.586 1.00 0.00 H new ATOM 781 N LYS A 53 -8.785 3.639 3.726 1.00 0.00 N ATOM 782 CA LYS A 53 -8.591 4.726 4.674 1.00 0.00 C ATOM 783 C LYS A 53 -8.132 6.035 4.038 1.00 0.00 C ATOM 784 O LYS A 53 -8.193 7.080 4.684 1.00 0.00 O ATOM 785 CB LYS A 53 -7.576 4.253 5.710 1.00 0.00 C ATOM 786 CG LYS A 53 -8.077 2.999 6.423 1.00 0.00 C ATOM 787 CD LYS A 53 -6.981 2.521 7.363 1.00 0.00 C ATOM 788 CE LYS A 53 -7.419 1.227 8.041 1.00 0.00 C ATOM 789 NZ LYS A 53 -6.321 0.652 8.837 1.00 0.00 N ATOM 0 H LYS A 53 -7.963 3.425 3.162 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.556 4.957 5.125 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.623 4.045 5.224 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -7.396 5.044 6.438 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.988 3.216 6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.323 2.222 5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -6.057 2.358 6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.772 3.284 8.113 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -8.277 1.422 8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.742 0.509 7.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.602 -0.284 9.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.474 0.557 8.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.111 1.277 9.641 1.00 0.00 H new ATOM 803 N GLU A 54 -7.670 6.003 2.784 1.00 0.00 N ATOM 804 CA GLU A 54 -7.126 7.179 2.118 1.00 0.00 C ATOM 805 C GLU A 54 -7.620 7.291 0.676 1.00 0.00 C ATOM 806 O GLU A 54 -7.102 8.096 -0.096 1.00 0.00 O ATOM 807 CB GLU A 54 -5.596 7.122 2.127 1.00 0.00 C ATOM 808 CG GLU A 54 -5.007 7.060 3.541 1.00 0.00 C ATOM 809 CD GLU A 54 -5.309 8.315 4.362 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.549 9.380 3.748 1.00 0.00 O ATOM 811 OE2 GLU A 54 -5.296 8.202 5.609 1.00 0.00 O ATOM 0 H GLU A 54 -7.665 5.161 2.208 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.470 8.057 2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.267 6.249 1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.202 7.999 1.614 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.406 6.188 4.058 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.927 6.925 3.475 1.00 0.00 H new ATOM 818 N ILE A 55 -8.618 6.487 0.292 1.00 0.00 N ATOM 819 CA ILE A 55 -9.114 6.469 -1.075 1.00 0.00 C ATOM 820 C ILE A 55 -9.755 7.812 -1.434 1.00 0.00 C ATOM 821 O ILE A 55 -10.351 8.474 -0.583 1.00 0.00 O ATOM 822 CB ILE A 55 -10.074 5.286 -1.256 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.434 5.127 -2.734 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.315 5.449 -0.375 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.230 3.849 -2.992 1.00 0.00 C ATOM 0 H ILE A 55 -9.096 5.839 0.918 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.284 6.329 -1.768 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.577 4.371 -0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.015 5.989 -3.061 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.522 5.113 -3.330 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.980 4.598 -0.522 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -11.014 5.499 0.672 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.836 6.367 -0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.465 3.775 -4.054 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.638 2.985 -2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.155 3.874 -2.416 1.00 0.00 H new ATOM 837 N GLY A 56 -9.633 8.218 -2.701 1.00 0.00 N ATOM 838 CA GLY A 56 -10.105 9.515 -3.166 1.00 0.00 C ATOM 839 C GLY A 56 -11.594 9.542 -3.508 1.00 0.00 C ATOM 840 O GLY A 56 -12.127 10.605 -3.825 1.00 0.00 O ATOM 0 H GLY A 56 -9.202 7.651 -3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.905 10.261 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.534 9.804 -4.048 1.00 0.00 H new ATOM 844 N THR A 57 -12.272 8.393 -3.453 1.00 0.00 N ATOM 845 CA THR A 57 -13.688 8.302 -3.794 1.00 0.00 C ATOM 846 C THR A 57 -14.317 7.098 -3.104 1.00 0.00 C ATOM 847 O THR A 57 -13.603 6.222 -2.614 1.00 0.00 O ATOM 848 CB THR A 57 -13.849 8.205 -5.315 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.221 8.234 -5.644 1.00 0.00 O ATOM 850 CG2 THR A 57 -13.237 6.921 -5.874 1.00 0.00 C ATOM 0 H THR A 57 -11.855 7.506 -3.172 1.00 0.00 H new ATOM 0 HA THR A 57 -14.201 9.199 -3.447 1.00 0.00 H new ATOM 0 HB THR A 57 -13.326 9.053 -5.756 1.00 0.00 H new ATOM 0 HG1 THR A 57 -15.326 8.174 -6.617 1.00 0.00 H new ATOM 0 HG21 THR A 57 -13.374 6.893 -6.955 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.172 6.894 -5.642 1.00 0.00 H new ATOM 0 HG23 THR A 57 -13.728 6.058 -5.424 1.00 0.00 H new ATOM 858 N PHE A 58 -15.650 7.047 -3.058 1.00 0.00 N ATOM 859 CA PHE A 58 -16.361 5.955 -2.412 1.00 0.00 C ATOM 860 C PHE A 58 -17.605 5.510 -3.185 1.00 0.00 C ATOM 861 O PHE A 58 -18.278 4.559 -2.794 1.00 0.00 O ATOM 862 CB PHE A 58 -16.708 6.387 -0.992 1.00 0.00 C ATOM 863 CG PHE A 58 -17.151 5.234 -0.134 1.00 0.00 C ATOM 864 CD1 PHE A 58 -16.193 4.366 0.402 1.00 0.00 C ATOM 865 CD2 PHE A 58 -18.514 5.026 0.117 1.00 0.00 C ATOM 866 CE1 PHE A 58 -16.596 3.287 1.198 1.00 0.00 C ATOM 867 CE2 PHE A 58 -18.917 3.954 0.924 1.00 0.00 C ATOM 868 CZ PHE A 58 -17.960 3.083 1.466 1.00 0.00 C ATOM 0 H PHE A 58 -16.258 7.758 -3.465 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.712 5.080 -2.391 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -15.839 6.862 -0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.499 7.136 -1.026 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.144 4.528 0.202 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -19.251 5.690 -0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -15.859 2.612 1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -19.966 3.798 1.129 1.00 0.00 H new ATOM 0 HZ PHE A 58 -18.271 2.257 2.088 1.00 0.00 H new ATOM 878 N THR A 59 -17.912 6.199 -4.281 1.00 0.00 N ATOM 879 CA THR A 59 -19.078 5.907 -5.107 1.00 0.00 C ATOM 880 C THR A 59 -18.806 6.249 -6.570 1.00 0.00 C ATOM 881 O THR A 59 -17.904 7.029 -6.877 1.00 0.00 O ATOM 882 CB THR A 59 -20.294 6.670 -4.580 1.00 0.00 C ATOM 883 OG1 THR A 59 -21.426 6.354 -5.361 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.077 8.183 -4.619 1.00 0.00 C ATOM 0 H THR A 59 -17.354 6.981 -4.623 1.00 0.00 H new ATOM 0 HA THR A 59 -19.289 4.839 -5.052 1.00 0.00 H new ATOM 0 HB THR A 59 -20.445 6.371 -3.543 1.00 0.00 H new ATOM 0 HG1 THR A 59 -22.205 6.842 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.964 8.688 -4.236 1.00 0.00 H new ATOM 0 HG22 THR A 59 -19.217 8.443 -4.002 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.895 8.498 -5.646 1.00 0.00 H new