USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: P 58 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 32 HIS : no HE2:sc= -1.73! C(o=-2.7!,f=-13!) USER MOD Set 2.2: P 57 TYR OH : rot 132:sc= -0.999 USER MOD Single : A 19 MET CE :methyl 176:sc= -7.82! (180deg=-8.02!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 140:sc= -1.33 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.02 K(o=-1,f=-2!) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.122 USER MOD Single : A 31 ASN : amide:sc= -17.1! C(o=-17!,f=-23!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.826 USER MOD Single : A 37 THR OG1 : rot -141:sc= -1.88 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.312 X(o=-0.31,f=-0.012) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.290 1.888 -5.996 1.00 0.00 N ATOM 124 CA LEU A 13 5.050 0.732 -5.083 1.00 0.00 C ATOM 125 C LEU A 13 6.348 -0.067 -4.907 1.00 0.00 C ATOM 126 O LEU A 13 7.129 -0.174 -5.832 1.00 0.00 O ATOM 127 CB LEU A 13 3.996 -0.118 -5.796 1.00 0.00 C ATOM 128 CG LEU A 13 2.599 0.398 -5.447 1.00 0.00 C ATOM 129 CD1 LEU A 13 1.554 -0.335 -6.290 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.322 0.143 -3.967 1.00 0.00 C ATOM 0 HA LEU A 13 4.722 1.043 -4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.151 -0.078 -6.874 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.094 -1.162 -5.498 1.00 0.00 H new ATOM 0 HG LEU A 13 2.546 1.467 -5.653 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.560 0.035 -6.039 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.751 -0.159 -7.347 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.606 -1.404 -6.085 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.327 0.510 -3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.376 -0.927 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.065 0.664 -3.363 1.00 0.00 H new ATOM 142 N PRO A 14 6.547 -0.606 -3.729 1.00 0.00 N ATOM 143 CA PRO A 14 7.772 -1.396 -3.469 1.00 0.00 C ATOM 144 C PRO A 14 7.657 -2.798 -4.082 1.00 0.00 C ATOM 145 O PRO A 14 6.641 -3.161 -4.642 1.00 0.00 O ATOM 146 CB PRO A 14 7.853 -1.448 -1.948 1.00 0.00 C ATOM 147 CG PRO A 14 6.451 -1.249 -1.462 1.00 0.00 C ATOM 148 CD PRO A 14 5.673 -0.537 -2.546 1.00 0.00 C ATOM 0 HA PRO A 14 8.666 -0.960 -3.914 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.253 -2.404 -1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.515 -0.672 -1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.989 -2.209 -1.230 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.447 -0.663 -0.543 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.715 -1.022 -2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.460 0.495 -2.269 1.00 0.00 H new ATOM 156 N ALA A 15 8.702 -3.579 -3.999 1.00 0.00 N ATOM 157 CA ALA A 15 8.672 -4.951 -4.594 1.00 0.00 C ATOM 158 C ALA A 15 7.530 -5.787 -4.006 1.00 0.00 C ATOM 159 O ALA A 15 7.272 -5.760 -2.820 1.00 0.00 O ATOM 160 CB ALA A 15 10.024 -5.565 -4.229 1.00 0.00 C ATOM 0 H ALA A 15 9.579 -3.326 -3.543 1.00 0.00 H new ATOM 0 HA ALA A 15 8.504 -4.920 -5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.084 -6.577 -4.630 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.825 -4.959 -4.652 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.128 -5.598 -3.144 1.00 0.00 H new ATOM 166 N GLY A 16 6.848 -6.537 -4.835 1.00 0.00 N ATOM 167 CA GLY A 16 5.728 -7.384 -4.347 1.00 0.00 C ATOM 168 C GLY A 16 4.766 -6.543 -3.521 1.00 0.00 C ATOM 169 O GLY A 16 4.312 -6.951 -2.472 1.00 0.00 O ATOM 0 H GLY A 16 7.025 -6.596 -5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.202 -7.830 -5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.117 -8.205 -3.745 1.00 0.00 H new ATOM 173 N TRP A 17 4.447 -5.374 -3.985 1.00 0.00 N ATOM 174 CA TRP A 17 3.512 -4.518 -3.218 1.00 0.00 C ATOM 175 C TRP A 17 2.632 -3.709 -4.166 1.00 0.00 C ATOM 176 O TRP A 17 2.804 -2.518 -4.331 1.00 0.00 O ATOM 177 CB TRP A 17 4.407 -3.610 -2.389 1.00 0.00 C ATOM 178 CG TRP A 17 4.699 -4.273 -1.083 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.930 -4.598 -0.626 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.757 -4.700 -0.064 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.800 -5.186 0.621 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.476 -5.272 1.010 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.359 -4.641 0.029 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.826 -5.768 2.141 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.699 -5.138 1.161 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.430 -5.700 2.217 1.00 0.00 C ATOM 0 H TRP A 17 4.791 -4.975 -4.858 1.00 0.00 H new ATOM 0 HA TRP A 17 2.834 -5.098 -2.592 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.335 -3.407 -2.923 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.918 -2.650 -2.223 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.860 -4.427 -1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.585 -5.515 1.183 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.786 -4.209 -0.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.395 -6.201 2.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.622 -5.088 1.220 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.917 -6.080 3.088 1.00 0.00 H new ATOM 197 N GLU A 18 1.681 -4.352 -4.777 1.00 0.00 N ATOM 198 CA GLU A 18 0.766 -3.634 -5.704 1.00 0.00 C ATOM 199 C GLU A 18 -0.375 -3.028 -4.910 1.00 0.00 C ATOM 200 O GLU A 18 -0.317 -2.910 -3.704 1.00 0.00 O ATOM 201 CB GLU A 18 0.235 -4.711 -6.652 1.00 0.00 C ATOM 202 CG GLU A 18 0.116 -4.133 -8.064 1.00 0.00 C ATOM 203 CD GLU A 18 0.653 -5.146 -9.076 1.00 0.00 C ATOM 204 OE1 GLU A 18 1.795 -5.550 -8.931 1.00 0.00 O ATOM 205 OE2 GLU A 18 -0.086 -5.500 -9.980 1.00 0.00 O ATOM 0 H GLU A 18 1.496 -5.350 -4.674 1.00 0.00 H new ATOM 0 HA GLU A 18 1.262 -2.828 -6.244 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.905 -5.571 -6.655 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.737 -5.065 -6.309 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.925 -3.898 -8.286 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.675 -3.200 -8.135 1.00 0.00 H new ATOM 212 N MET A 19 -1.411 -2.652 -5.579 1.00 0.00 N ATOM 213 CA MET A 19 -2.579 -2.067 -4.871 1.00 0.00 C ATOM 214 C MET A 19 -3.776 -1.994 -5.802 1.00 0.00 C ATOM 215 O MET A 19 -3.648 -1.773 -6.990 1.00 0.00 O ATOM 216 CB MET A 19 -2.139 -0.682 -4.416 1.00 0.00 C ATOM 217 CG MET A 19 -1.854 0.205 -5.630 1.00 0.00 C ATOM 218 SD MET A 19 -1.830 1.940 -5.115 1.00 0.00 S ATOM 219 CE MET A 19 -0.069 2.240 -5.405 1.00 0.00 C ATOM 0 H MET A 19 -1.507 -2.722 -6.592 1.00 0.00 H new ATOM 0 HA MET A 19 -2.887 -2.674 -4.020 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.916 -0.229 -3.800 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.246 -0.761 -3.796 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.897 -0.067 -6.076 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.617 0.051 -6.393 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.157 3.289 -5.216 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.522 1.615 -4.735 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.176 1.997 -6.439 1.00 0.00 H new ATOM 229 N ALA A 20 -4.940 -2.203 -5.269 1.00 0.00 N ATOM 230 CA ALA A 20 -6.155 -2.177 -6.113 1.00 0.00 C ATOM 231 C ALA A 20 -7.339 -1.636 -5.314 1.00 0.00 C ATOM 232 O ALA A 20 -7.281 -1.509 -4.107 1.00 0.00 O ATOM 233 CB ALA A 20 -6.369 -3.641 -6.483 1.00 0.00 C ATOM 0 H ALA A 20 -5.102 -2.392 -4.280 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.058 -1.535 -6.989 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.253 -3.731 -7.114 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.498 -4.011 -7.024 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.509 -4.229 -5.576 1.00 0.00 H new ATOM 239 N LYS A 21 -8.413 -1.315 -5.977 1.00 0.00 N ATOM 240 CA LYS A 21 -9.598 -0.782 -5.253 1.00 0.00 C ATOM 241 C LYS A 21 -10.611 -1.899 -5.005 1.00 0.00 C ATOM 242 O LYS A 21 -10.698 -2.851 -5.755 1.00 0.00 O ATOM 243 CB LYS A 21 -10.186 0.282 -6.180 1.00 0.00 C ATOM 244 CG LYS A 21 -10.544 -0.353 -7.525 1.00 0.00 C ATOM 245 CD LYS A 21 -11.630 0.479 -8.210 1.00 0.00 C ATOM 246 CE LYS A 21 -10.975 1.544 -9.092 1.00 0.00 C ATOM 247 NZ LYS A 21 -11.758 2.786 -8.835 1.00 0.00 N ATOM 0 H LYS A 21 -8.521 -1.399 -6.988 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.335 -0.370 -4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.073 0.724 -5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.468 1.089 -6.327 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.660 -0.409 -8.160 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.894 -1.374 -7.375 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.270 -0.165 -8.813 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.267 0.952 -7.462 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.924 1.679 -8.835 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.012 1.264 -10.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.370 3.565 -9.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.753 2.629 -9.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.698 3.032 -7.826 1.00 0.00 H new ATOM 261 N THR A 22 -11.377 -1.789 -3.957 1.00 0.00 N ATOM 262 CA THR A 22 -12.385 -2.844 -3.657 1.00 0.00 C ATOM 263 C THR A 22 -13.741 -2.463 -4.255 1.00 0.00 C ATOM 264 O THR A 22 -13.823 -1.731 -5.221 1.00 0.00 O ATOM 265 CB THR A 22 -12.462 -2.898 -2.130 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.993 -1.675 -1.640 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.063 -3.119 -1.552 1.00 0.00 C ATOM 0 H THR A 22 -11.349 -1.014 -3.294 1.00 0.00 H new ATOM 0 HA THR A 22 -12.113 -3.810 -4.082 1.00 0.00 H new ATOM 0 HB THR A 22 -13.109 -3.721 -1.828 1.00 0.00 H new ATOM 0 HG1 THR A 22 -13.610 -1.859 -0.901 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.121 -3.157 -0.464 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.659 -4.059 -1.927 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.411 -2.298 -1.852 1.00 0.00 H new ATOM 275 N SER A 23 -14.802 -2.963 -3.688 1.00 0.00 N ATOM 276 CA SER A 23 -16.164 -2.647 -4.215 1.00 0.00 C ATOM 277 C SER A 23 -16.324 -1.142 -4.475 1.00 0.00 C ATOM 278 O SER A 23 -17.111 -0.731 -5.304 1.00 0.00 O ATOM 279 CB SER A 23 -17.125 -3.101 -3.116 1.00 0.00 C ATOM 280 OG SER A 23 -18.460 -2.815 -3.506 1.00 0.00 O ATOM 0 H SER A 23 -14.787 -3.581 -2.877 1.00 0.00 H new ATOM 0 HA SER A 23 -16.353 -3.144 -5.166 1.00 0.00 H new ATOM 0 HB2 SER A 23 -17.009 -4.170 -2.935 1.00 0.00 H new ATOM 0 HB3 SER A 23 -16.891 -2.592 -2.181 1.00 0.00 H new ATOM 0 HG SER A 23 -19.076 -3.107 -2.802 1.00 0.00 H new ATOM 286 N SER A 24 -15.589 -0.318 -3.778 1.00 0.00 N ATOM 287 CA SER A 24 -15.715 1.153 -3.998 1.00 0.00 C ATOM 288 C SER A 24 -14.361 1.751 -4.389 1.00 0.00 C ATOM 289 O SER A 24 -14.080 1.967 -5.551 1.00 0.00 O ATOM 290 CB SER A 24 -16.186 1.715 -2.656 1.00 0.00 C ATOM 291 OG SER A 24 -17.603 1.661 -2.590 1.00 0.00 O ATOM 0 H SER A 24 -14.910 -0.597 -3.070 1.00 0.00 H new ATOM 0 HA SER A 24 -16.408 1.391 -4.805 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.751 1.142 -1.837 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.845 2.744 -2.541 1.00 0.00 H new ATOM 0 HG SER A 24 -17.904 2.020 -1.729 1.00 0.00 H new ATOM 297 N GLY A 25 -13.519 2.019 -3.428 1.00 0.00 N ATOM 298 CA GLY A 25 -12.184 2.600 -3.748 1.00 0.00 C ATOM 299 C GLY A 25 -11.239 2.387 -2.568 1.00 0.00 C ATOM 300 O GLY A 25 -10.302 3.135 -2.373 1.00 0.00 O ATOM 0 H GLY A 25 -13.698 1.861 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.776 2.130 -4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.281 3.664 -3.962 1.00 0.00 H new ATOM 304 N GLN A 26 -11.470 1.371 -1.783 1.00 0.00 N ATOM 305 CA GLN A 26 -10.572 1.112 -0.624 1.00 0.00 C ATOM 306 C GLN A 26 -9.186 0.725 -1.138 1.00 0.00 C ATOM 307 O GLN A 26 -8.825 -0.435 -1.177 1.00 0.00 O ATOM 308 CB GLN A 26 -11.217 -0.052 0.127 1.00 0.00 C ATOM 309 CG GLN A 26 -12.643 0.329 0.531 1.00 0.00 C ATOM 310 CD GLN A 26 -13.190 -0.710 1.511 1.00 0.00 C ATOM 311 OE1 GLN A 26 -12.441 -1.475 2.085 1.00 0.00 O ATOM 312 NE2 GLN A 26 -14.475 -0.770 1.729 1.00 0.00 N ATOM 0 H GLN A 26 -12.240 0.711 -1.894 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.450 1.982 0.021 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.231 -0.942 -0.503 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.630 -0.297 1.012 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.650 1.317 0.991 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.280 0.383 -0.352 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -15.105 -0.128 1.247 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -14.850 -1.459 2.381 1.00 0.00 H new ATOM 321 N ARG A 27 -8.415 1.690 -1.554 1.00 0.00 N ATOM 322 CA ARG A 27 -7.059 1.390 -2.092 1.00 0.00 C ATOM 323 C ARG A 27 -6.279 0.478 -1.150 1.00 0.00 C ATOM 324 O ARG A 27 -5.659 0.929 -0.207 1.00 0.00 O ATOM 325 CB ARG A 27 -6.363 2.743 -2.207 1.00 0.00 C ATOM 326 CG ARG A 27 -5.800 2.897 -3.617 1.00 0.00 C ATOM 327 CD ARG A 27 -4.601 3.844 -3.586 1.00 0.00 C ATOM 328 NE ARG A 27 -5.061 5.070 -4.303 1.00 0.00 N ATOM 329 CZ ARG A 27 -4.210 6.007 -4.651 1.00 0.00 C ATOM 330 NH1 ARG A 27 -2.933 5.896 -4.379 1.00 0.00 N ATOM 331 NH2 ARG A 27 -4.643 7.067 -5.278 1.00 0.00 N ATOM 0 H ARG A 27 -8.667 2.678 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.119 0.871 -3.048 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.067 3.547 -1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.562 2.817 -1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.499 1.925 -4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.567 3.286 -4.286 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.305 4.073 -2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.735 3.401 -4.077 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.050 5.181 -4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.586 5.071 -3.889 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.286 6.634 -4.657 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.635 7.162 -5.494 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.989 7.800 -5.552 1.00 0.00 H new ATOM 345 N TYR A 28 -6.276 -0.798 -1.413 1.00 0.00 N ATOM 346 CA TYR A 28 -5.500 -1.720 -0.544 1.00 0.00 C ATOM 347 C TYR A 28 -4.267 -2.192 -1.298 1.00 0.00 C ATOM 348 O TYR A 28 -4.340 -2.609 -2.437 1.00 0.00 O ATOM 349 CB TYR A 28 -6.431 -2.882 -0.208 1.00 0.00 C ATOM 350 CG TYR A 28 -6.776 -3.688 -1.440 1.00 0.00 C ATOM 351 CD1 TYR A 28 -5.970 -4.765 -1.827 1.00 0.00 C ATOM 352 CD2 TYR A 28 -7.935 -3.391 -2.162 1.00 0.00 C ATOM 353 CE1 TYR A 28 -6.324 -5.539 -2.937 1.00 0.00 C ATOM 354 CE2 TYR A 28 -8.291 -4.168 -3.268 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.487 -5.243 -3.655 1.00 0.00 C ATOM 356 OH TYR A 28 -7.838 -6.011 -4.747 1.00 0.00 O ATOM 0 H TYR A 28 -6.774 -1.239 -2.187 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.158 -1.240 0.373 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.956 -3.528 0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.345 -2.498 0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.075 -4.998 -1.269 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -8.557 -2.559 -1.865 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.699 -6.366 -3.240 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.188 -3.937 -3.824 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.673 -5.671 -5.131 1.00 0.00 H new ATOM 366 N PHE A 29 -3.128 -2.095 -0.684 1.00 0.00 N ATOM 367 CA PHE A 29 -1.880 -2.501 -1.375 1.00 0.00 C ATOM 368 C PHE A 29 -1.693 -4.013 -1.329 1.00 0.00 C ATOM 369 O PHE A 29 -1.534 -4.613 -0.286 1.00 0.00 O ATOM 370 CB PHE A 29 -0.772 -1.761 -0.628 1.00 0.00 C ATOM 371 CG PHE A 29 -0.953 -0.280 -0.867 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.836 0.458 -0.070 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.258 0.351 -1.903 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.019 1.821 -0.308 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.444 1.714 -2.144 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.325 2.450 -1.347 1.00 0.00 C ATOM 0 H PHE A 29 -3.006 -1.751 0.269 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.887 -2.249 -2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.818 -1.983 0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.207 -2.086 -0.979 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.376 -0.028 0.729 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.424 -0.217 -2.518 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.697 2.391 0.310 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.093 2.199 -2.946 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.470 3.504 -1.533 1.00 0.00 H new ATOM 386 N LYS A 30 -1.711 -4.621 -2.476 1.00 0.00 N ATOM 387 CA LYS A 30 -1.537 -6.088 -2.570 1.00 0.00 C ATOM 388 C LYS A 30 -0.073 -6.452 -2.350 1.00 0.00 C ATOM 389 O LYS A 30 0.825 -5.743 -2.760 1.00 0.00 O ATOM 390 CB LYS A 30 -1.964 -6.414 -3.995 1.00 0.00 C ATOM 391 CG LYS A 30 -3.459 -6.187 -4.138 1.00 0.00 C ATOM 392 CD LYS A 30 -4.118 -7.457 -4.686 1.00 0.00 C ATOM 393 CE LYS A 30 -5.011 -7.095 -5.874 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.173 -7.363 -7.077 1.00 0.00 N ATOM 0 H LYS A 30 -1.842 -4.151 -3.372 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.112 -6.638 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.421 -5.787 -4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.718 -7.449 -4.232 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.892 -5.927 -3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.648 -5.348 -4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.355 -8.171 -4.995 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.709 -7.939 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.920 -7.697 -5.883 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.320 -6.051 -5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.716 -7.139 -7.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.318 -6.771 -7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.899 -8.366 -7.093 1.00 0.00 H new ATOM 408 N ASN A 31 0.169 -7.549 -1.703 1.00 0.00 N ATOM 409 CA ASN A 31 1.574 -7.967 -1.443 1.00 0.00 C ATOM 410 C ASN A 31 1.884 -9.272 -2.176 1.00 0.00 C ATOM 411 O ASN A 31 1.314 -10.303 -1.882 1.00 0.00 O ATOM 412 CB ASN A 31 1.637 -8.178 0.071 1.00 0.00 C ATOM 413 CG ASN A 31 3.089 -8.099 0.539 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.939 -7.603 -0.170 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.411 -8.570 1.712 1.00 0.00 N ATOM 0 H ASN A 31 -0.546 -8.180 -1.340 1.00 0.00 H new ATOM 0 HA ASN A 31 2.299 -7.231 -1.790 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.039 -7.422 0.579 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.213 -9.148 0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.378 -8.521 2.033 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.696 -8.987 2.308 1.00 0.00 H new ATOM 422 N HIS A 32 2.789 -9.246 -3.120 1.00 0.00 N ATOM 423 CA HIS A 32 3.125 -10.504 -3.841 1.00 0.00 C ATOM 424 C HIS A 32 4.338 -11.151 -3.172 1.00 0.00 C ATOM 425 O HIS A 32 4.479 -12.358 -3.150 1.00 0.00 O ATOM 426 CB HIS A 32 3.423 -10.084 -5.281 1.00 0.00 C ATOM 427 CG HIS A 32 2.233 -9.342 -5.833 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.126 -10.002 -6.346 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.952 -8.001 -5.943 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.239 -9.066 -6.735 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.694 -7.831 -6.512 1.00 0.00 N ATOM 0 H HIS A 32 3.303 -8.417 -3.418 1.00 0.00 H new ATOM 0 HA HIS A 32 2.320 -11.239 -3.820 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.309 -9.450 -5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.636 -10.961 -5.892 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.006 -11.012 -6.416 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.608 -7.201 -5.634 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.723 -9.288 -7.174 1.00 0.00 H new ATOM 439 N ILE A 33 5.196 -10.356 -2.589 1.00 0.00 N ATOM 440 CA ILE A 33 6.377 -10.934 -1.878 1.00 0.00 C ATOM 441 C ILE A 33 5.869 -11.783 -0.711 1.00 0.00 C ATOM 442 O ILE A 33 6.504 -12.728 -0.287 1.00 0.00 O ATOM 443 CB ILE A 33 7.211 -9.748 -1.359 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.307 -8.708 -0.681 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.961 -9.096 -2.520 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.142 -7.854 0.273 1.00 0.00 C ATOM 0 H ILE A 33 5.132 -9.338 -2.573 1.00 0.00 H new ATOM 0 HA ILE A 33 6.983 -11.563 -2.530 1.00 0.00 H new ATOM 0 HB ILE A 33 7.926 -10.121 -0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.834 -8.076 -1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.507 -9.207 -0.134 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.550 -8.257 -2.148 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.624 -9.828 -2.982 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.245 -8.737 -3.260 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.502 -7.115 0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.594 -8.493 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.926 -7.344 -0.287 1.00 0.00 H new ATOM 458 N ASP A 34 4.713 -11.450 -0.200 1.00 0.00 N ATOM 459 CA ASP A 34 4.131 -12.229 0.930 1.00 0.00 C ATOM 460 C ASP A 34 2.710 -12.704 0.580 1.00 0.00 C ATOM 461 O ASP A 34 2.077 -13.404 1.345 1.00 0.00 O ATOM 462 CB ASP A 34 4.095 -11.252 2.106 1.00 0.00 C ATOM 463 CG ASP A 34 4.548 -11.969 3.379 1.00 0.00 C ATOM 464 OD1 ASP A 34 3.802 -12.805 3.862 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.633 -11.670 3.849 1.00 0.00 O ATOM 0 H ASP A 34 4.144 -10.666 -0.520 1.00 0.00 H new ATOM 0 HA ASP A 34 4.714 -13.122 1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.745 -10.400 1.905 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.086 -10.860 2.236 1.00 0.00 H new ATOM 470 N GLN A 35 2.203 -12.332 -0.572 1.00 0.00 N ATOM 471 CA GLN A 35 0.828 -12.766 -0.971 1.00 0.00 C ATOM 472 C GLN A 35 -0.207 -12.316 0.065 1.00 0.00 C ATOM 473 O GLN A 35 -0.602 -13.074 0.927 1.00 0.00 O ATOM 474 CB GLN A 35 0.890 -14.294 -1.037 1.00 0.00 C ATOM 475 CG GLN A 35 0.498 -14.761 -2.440 1.00 0.00 C ATOM 476 CD GLN A 35 1.416 -15.907 -2.871 1.00 0.00 C ATOM 477 OE1 GLN A 35 1.194 -17.046 -2.512 1.00 0.00 O ATOM 478 NE2 GLN A 35 2.444 -15.651 -3.633 1.00 0.00 N ATOM 0 H GLN A 35 2.684 -11.745 -1.254 1.00 0.00 H new ATOM 0 HA GLN A 35 0.528 -12.328 -1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.896 -14.638 -0.795 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.218 -14.728 -0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.541 -15.090 -2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.576 -13.934 -3.145 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.630 -14.694 -3.934 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.062 -16.408 -3.927 1.00 0.00 H new ATOM 487 N THR A 36 -0.656 -11.089 -0.019 1.00 0.00 N ATOM 488 CA THR A 36 -1.676 -10.596 0.961 1.00 0.00 C ATOM 489 C THR A 36 -2.057 -9.141 0.659 1.00 0.00 C ATOM 490 O THR A 36 -1.218 -8.321 0.342 1.00 0.00 O ATOM 491 CB THR A 36 -1.016 -10.689 2.347 1.00 0.00 C ATOM 492 OG1 THR A 36 0.393 -10.837 2.213 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.586 -11.888 3.106 1.00 0.00 C ATOM 0 H THR A 36 -0.363 -10.409 -0.720 1.00 0.00 H new ATOM 0 HA THR A 36 -2.589 -11.188 0.908 1.00 0.00 H new ATOM 0 HB THR A 36 -1.224 -9.773 2.899 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.802 -10.894 3.102 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.118 -11.953 4.088 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.663 -11.765 3.225 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.385 -12.802 2.547 1.00 0.00 H new ATOM 501 N THR A 37 -3.318 -8.815 0.767 1.00 0.00 N ATOM 502 CA THR A 37 -3.761 -7.413 0.501 1.00 0.00 C ATOM 503 C THR A 37 -3.863 -6.648 1.825 1.00 0.00 C ATOM 504 O THR A 37 -4.425 -7.133 2.787 1.00 0.00 O ATOM 505 CB THR A 37 -5.138 -7.549 -0.159 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.991 -8.325 0.675 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.984 -8.230 -1.519 1.00 0.00 C ATOM 0 H THR A 37 -4.063 -9.461 1.029 1.00 0.00 H new ATOM 0 HA THR A 37 -3.066 -6.864 -0.135 1.00 0.00 H new ATOM 0 HB THR A 37 -5.576 -6.561 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.542 -8.916 0.120 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.962 -8.328 -1.990 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.333 -7.630 -2.155 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.546 -9.219 -1.383 1.00 0.00 H new ATOM 515 N THR A 38 -3.315 -5.463 1.891 1.00 0.00 N ATOM 516 CA THR A 38 -3.377 -4.692 3.168 1.00 0.00 C ATOM 517 C THR A 38 -3.896 -3.269 2.931 1.00 0.00 C ATOM 518 O THR A 38 -3.724 -2.700 1.870 1.00 0.00 O ATOM 519 CB THR A 38 -1.930 -4.659 3.681 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.913 -4.138 5.003 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.066 -3.774 2.772 1.00 0.00 C ATOM 0 H THR A 38 -2.831 -4.999 1.123 1.00 0.00 H new ATOM 0 HA THR A 38 -4.060 -5.150 3.883 1.00 0.00 H new ATOM 0 HB THR A 38 -1.526 -5.671 3.677 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.991 -4.117 5.335 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.042 -3.758 3.146 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.076 -4.174 1.758 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.465 -2.760 2.765 1.00 0.00 H new ATOM 529 N TRP A 39 -4.511 -2.686 3.924 1.00 0.00 N ATOM 530 CA TRP A 39 -5.020 -1.298 3.776 1.00 0.00 C ATOM 531 C TRP A 39 -3.851 -0.316 3.861 1.00 0.00 C ATOM 532 O TRP A 39 -3.751 0.621 3.093 1.00 0.00 O ATOM 533 CB TRP A 39 -5.970 -1.093 4.957 1.00 0.00 C ATOM 534 CG TRP A 39 -7.102 -2.069 4.883 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.443 -2.940 5.863 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.048 -2.287 3.797 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.541 -3.671 5.450 1.00 0.00 N ATOM 538 CE2 TRP A 39 -8.950 -3.307 4.183 1.00 0.00 C ATOM 539 CE3 TRP A 39 -8.211 -1.705 2.528 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -9.977 -3.732 3.341 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.243 -2.133 1.678 1.00 0.00 C ATOM 542 CH2 TRP A 39 -10.124 -3.144 2.085 1.00 0.00 C ATOM 0 H TRP A 39 -4.682 -3.115 4.833 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.520 -1.135 2.821 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.430 -1.222 5.895 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.357 -0.074 4.949 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.939 -3.046 6.812 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.994 -4.391 6.013 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.538 -0.924 2.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.654 -4.511 3.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.359 -1.680 0.704 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -10.916 -3.468 1.426 1.00 0.00 H new ATOM 553 N GLN A 40 -2.963 -0.529 4.795 1.00 0.00 N ATOM 554 CA GLN A 40 -1.793 0.382 4.941 1.00 0.00 C ATOM 555 C GLN A 40 -0.975 0.402 3.651 1.00 0.00 C ATOM 556 O GLN A 40 -1.275 -0.292 2.700 1.00 0.00 O ATOM 557 CB GLN A 40 -0.972 -0.208 6.087 1.00 0.00 C ATOM 558 CG GLN A 40 -1.754 -0.076 7.395 1.00 0.00 C ATOM 559 CD GLN A 40 -1.088 -0.929 8.476 1.00 0.00 C ATOM 560 OE1 GLN A 40 -0.835 -0.459 9.568 1.00 0.00 O ATOM 561 NE2 GLN A 40 -0.791 -2.173 8.217 1.00 0.00 N ATOM 0 H GLN A 40 -2.999 -1.297 5.465 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.093 1.410 5.142 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.750 -1.256 5.888 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.016 0.310 6.168 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.786 0.967 7.708 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.786 -0.396 7.248 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.003 -2.568 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.347 -2.751 8.931 1.00 0.00 H new ATOM 570 N ASP A 41 0.054 1.197 3.612 1.00 0.00 N ATOM 571 CA ASP A 41 0.895 1.272 2.384 1.00 0.00 C ATOM 572 C ASP A 41 2.290 0.695 2.662 1.00 0.00 C ATOM 573 O ASP A 41 2.857 0.940 3.708 1.00 0.00 O ATOM 574 CB ASP A 41 0.985 2.763 2.059 1.00 0.00 C ATOM 575 CG ASP A 41 -0.425 3.343 1.931 1.00 0.00 C ATOM 576 OD1 ASP A 41 -1.160 3.290 2.904 1.00 0.00 O ATOM 577 OD2 ASP A 41 -0.745 3.836 0.865 1.00 0.00 O ATOM 0 H ASP A 41 0.352 1.801 4.379 1.00 0.00 H new ATOM 0 HA ASP A 41 0.474 0.699 1.557 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.535 3.284 2.843 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.536 2.911 1.131 1.00 0.00 H new ATOM 582 N PRO A 42 2.803 -0.059 1.718 1.00 0.00 N ATOM 583 CA PRO A 42 4.141 -0.669 1.886 1.00 0.00 C ATOM 584 C PRO A 42 5.256 0.338 1.567 1.00 0.00 C ATOM 585 O PRO A 42 6.419 -0.012 1.528 1.00 0.00 O ATOM 586 CB PRO A 42 4.141 -1.808 0.876 1.00 0.00 C ATOM 587 CG PRO A 42 3.156 -1.408 -0.182 1.00 0.00 C ATOM 588 CD PRO A 42 2.195 -0.416 0.427 1.00 0.00 C ATOM 0 HA PRO A 42 4.326 -1.001 2.908 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.134 -1.956 0.452 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.852 -2.748 1.345 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.671 -0.965 -1.035 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.619 -2.281 -0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.072 0.460 -0.210 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.206 -0.853 0.562 1.00 0.00 H new ATOM 596 N ARG A 43 4.920 1.580 1.336 1.00 0.00 N ATOM 597 CA ARG A 43 5.975 2.586 1.018 1.00 0.00 C ATOM 598 C ARG A 43 5.698 3.903 1.748 1.00 0.00 C ATOM 599 O ARG A 43 6.196 4.946 1.373 1.00 0.00 O ATOM 600 CB ARG A 43 5.882 2.788 -0.493 1.00 0.00 C ATOM 601 CG ARG A 43 4.491 3.316 -0.847 1.00 0.00 C ATOM 602 CD ARG A 43 4.299 3.273 -2.363 1.00 0.00 C ATOM 603 NE ARG A 43 3.100 4.124 -2.621 1.00 0.00 N ATOM 604 CZ ARG A 43 3.154 5.428 -2.474 1.00 0.00 C ATOM 605 NH1 ARG A 43 4.261 6.020 -2.096 1.00 0.00 N ATOM 606 NH2 ARG A 43 2.090 6.145 -2.708 1.00 0.00 N ATOM 0 H ARG A 43 3.966 1.940 1.354 1.00 0.00 H new ATOM 0 HA ARG A 43 6.965 2.254 1.330 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.646 3.491 -0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.069 1.847 -1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.726 2.714 -0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.375 4.337 -0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.176 3.657 -2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.142 2.253 -2.713 1.00 0.00 H new ATOM 0 HE ARG A 43 2.227 3.687 -2.916 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.098 5.467 -1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.286 7.034 -1.987 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.225 5.692 -3.003 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.123 7.158 -2.596 1.00 0.00 H new ATOM 620 N LYS A 44 4.908 3.867 2.785 1.00 0.00 N ATOM 621 CA LYS A 44 4.604 5.124 3.528 1.00 0.00 C ATOM 622 C LYS A 44 4.010 4.801 4.902 1.00 0.00 C ATOM 623 O LYS A 44 4.310 5.448 5.886 1.00 0.00 O ATOM 624 CB LYS A 44 3.582 5.858 2.660 1.00 0.00 C ATOM 625 CG LYS A 44 3.246 7.208 3.297 1.00 0.00 C ATOM 626 CD LYS A 44 4.486 8.104 3.287 1.00 0.00 C ATOM 627 CE LYS A 44 4.963 8.301 1.846 1.00 0.00 C ATOM 628 NZ LYS A 44 5.125 9.775 1.696 1.00 0.00 N ATOM 0 H LYS A 44 4.461 3.026 3.150 1.00 0.00 H new ATOM 0 HA LYS A 44 5.496 5.724 3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.981 6.007 1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.678 5.257 2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.434 7.687 2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.899 7.062 4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.254 9.068 3.740 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.278 7.653 3.885 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.903 7.780 1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.239 7.908 1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.451 9.992 0.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.213 10.244 1.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.825 10.119 2.384 1.00 0.00 H new ATOM 642 N ALA A 45 3.168 3.808 4.977 1.00 0.00 N ATOM 643 CA ALA A 45 2.554 3.448 6.287 1.00 0.00 C ATOM 644 C ALA A 45 3.073 2.087 6.759 1.00 0.00 C ATOM 645 O ALA A 45 2.310 1.196 7.075 1.00 0.00 O ATOM 646 CB ALA A 45 1.052 3.385 6.013 1.00 0.00 C ATOM 0 H ALA A 45 2.878 3.230 4.188 1.00 0.00 H new ATOM 0 HA ALA A 45 2.796 4.167 7.070 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.525 3.125 6.931 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.706 4.356 5.659 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.852 2.629 5.253 1.00 0.00 H new ATOM 772 N PRO P 54 -9.097 -7.140 4.816 1.00 0.00 N ATOM 773 CA PRO P 54 -8.648 -6.878 3.423 1.00 0.00 C ATOM 774 C PRO P 54 -9.332 -7.835 2.436 1.00 0.00 C ATOM 775 O PRO P 54 -10.019 -8.752 2.841 1.00 0.00 O ATOM 776 CB PRO P 54 -7.142 -7.126 3.479 1.00 0.00 C ATOM 777 CG PRO P 54 -6.953 -8.043 4.643 1.00 0.00 C ATOM 778 CD PRO P 54 -8.003 -7.662 5.650 1.00 0.00 C ATOM 0 HA PRO P 54 -8.897 -5.874 3.078 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -6.780 -7.578 2.556 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -6.592 -6.195 3.615 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.063 -9.084 4.340 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -5.953 -7.937 5.064 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.322 -8.519 6.242 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -7.636 -6.911 6.349 1.00 0.00 H new ATOM 786 N PRO P 55 -9.124 -7.585 1.164 1.00 0.00 N ATOM 787 CA PRO P 55 -9.736 -8.435 0.110 1.00 0.00 C ATOM 788 C PRO P 55 -9.087 -9.828 0.093 1.00 0.00 C ATOM 789 O PRO P 55 -8.141 -10.074 0.815 1.00 0.00 O ATOM 790 CB PRO P 55 -9.453 -7.664 -1.181 1.00 0.00 C ATOM 791 CG PRO P 55 -8.256 -6.826 -0.880 1.00 0.00 C ATOM 792 CD PRO P 55 -8.308 -6.503 0.590 1.00 0.00 C ATOM 0 HA PRO P 55 -10.801 -8.612 0.262 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.260 -8.343 -2.011 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.305 -7.046 -1.466 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -7.338 -7.361 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -8.263 -5.914 -1.477 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -7.311 -6.480 1.029 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -8.758 -5.526 0.768 1.00 0.00 H new ATOM 800 N PRO P 56 -9.625 -10.704 -0.727 1.00 0.00 N ATOM 801 CA PRO P 56 -9.091 -12.089 -0.821 1.00 0.00 C ATOM 802 C PRO P 56 -7.782 -12.145 -1.626 1.00 0.00 C ATOM 803 O PRO P 56 -7.266 -13.211 -1.895 1.00 0.00 O ATOM 804 CB PRO P 56 -10.195 -12.849 -1.548 1.00 0.00 C ATOM 805 CG PRO P 56 -10.934 -11.815 -2.338 1.00 0.00 C ATOM 806 CD PRO P 56 -10.771 -10.495 -1.628 1.00 0.00 C ATOM 0 HA PRO P 56 -8.849 -12.503 0.158 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.780 -13.618 -2.199 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.857 -13.352 -0.842 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.540 -11.755 -3.353 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -11.989 -12.078 -2.420 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -10.580 -9.686 -2.333 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -11.670 -10.229 -1.072 1.00 0.00 H new ATOM 814 N TYR P 57 -7.242 -11.019 -2.014 1.00 0.00 N ATOM 815 CA TYR P 57 -5.969 -11.022 -2.798 1.00 0.00 C ATOM 816 C TYR P 57 -6.132 -11.831 -4.088 1.00 0.00 C ATOM 817 O TYR P 57 -7.054 -12.607 -4.237 1.00 0.00 O ATOM 818 CB TYR P 57 -4.921 -11.673 -1.889 1.00 0.00 C ATOM 819 CG TYR P 57 -3.566 -11.568 -2.545 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.146 -12.558 -3.440 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.733 -10.478 -2.265 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.894 -12.460 -4.055 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.481 -10.379 -2.881 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.061 -11.370 -3.776 1.00 0.00 C ATOM 825 OH TYR P 57 0.174 -11.274 -4.383 1.00 0.00 O ATOM 0 H TYR P 57 -7.628 -10.095 -1.822 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.678 -10.013 -3.090 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.908 -11.180 -0.917 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -5.173 -12.719 -1.712 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.789 -13.398 -3.656 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -3.057 -9.714 -1.574 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.570 -13.225 -4.745 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.838 -9.538 -2.666 1.00 0.00 H new ATOM 0 HH TYR P 57 0.289 -10.372 -4.749 1.00 0.00 H new ATOM 835 N THR P 58 -5.236 -11.651 -5.020 1.00 0.00 N ATOM 836 CA THR P 58 -5.327 -12.404 -6.304 1.00 0.00 C ATOM 837 C THR P 58 -3.983 -12.370 -7.031 1.00 0.00 C ATOM 838 O THR P 58 -2.991 -11.905 -6.504 1.00 0.00 O ATOM 839 CB THR P 58 -6.391 -11.674 -7.124 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.367 -10.288 -6.810 1.00 0.00 O ATOM 841 CG2 THR P 58 -7.765 -12.250 -6.797 1.00 0.00 C ATOM 0 H THR P 58 -4.443 -11.014 -4.948 1.00 0.00 H new ATOM 0 HA THR P 58 -5.582 -13.452 -6.146 1.00 0.00 H new ATOM 0 HB THR P 58 -6.185 -11.805 -8.186 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.048 -9.821 -7.338 1.00 0.00 H new ATOM 0 HG21 THR P 58 -8.525 -11.731 -7.381 1.00 0.00 H new ATOM 0 HG22 THR P 58 -7.782 -13.312 -7.042 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.971 -12.119 -5.735 1.00 0.00 H new