USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 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 32 HIS : no HE2:sc= -2.17! C(o=-3.6!,f=-14!) USER MOD Set 1.2: P 57 TYR OH : rot -108:sc= -1.48 USER MOD Single : A 19 MET CE :methyl 171:sc= -7.24! (180deg=-7.77!) USER MOD Single : A 21 LYS NZ :NH3+ -144:sc= -0.0643 (180deg=-0.728) USER MOD Single : A 22 THR OG1 : rot -42:sc= 0.281! 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= -0.19 X(o=-0.19,f=-0.062) USER MOD Single : A 28 TYR OH : rot 15:sc= -0.4 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -11.6! C(o=-12!,f=-17!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.646 USER MOD Single : A 37 THR OG1 : rot -138:sc= -0.142 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.133 2.226 -6.081 1.00 0.00 N ATOM 124 CA LEU A 13 4.923 1.021 -5.220 1.00 0.00 C ATOM 125 C LEU A 13 6.238 0.236 -5.110 1.00 0.00 C ATOM 126 O LEU A 13 6.995 0.180 -6.058 1.00 0.00 O ATOM 127 CB LEU A 13 3.871 0.183 -5.954 1.00 0.00 C ATOM 128 CG LEU A 13 2.464 0.610 -5.524 1.00 0.00 C ATOM 129 CD1 LEU A 13 1.428 -0.138 -6.364 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.250 0.278 -4.047 1.00 0.00 C ATOM 0 HA LEU A 13 4.604 1.280 -4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.984 0.306 -7.031 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.021 -0.875 -5.737 1.00 0.00 H new ATOM 0 HG LEU A 13 2.354 1.684 -5.672 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.426 0.164 -6.060 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.574 0.099 -7.418 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.544 -1.211 -6.214 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.248 0.584 -3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.362 -0.796 -3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.987 0.809 -3.444 1.00 0.00 H new ATOM 142 N PRO A 14 6.476 -0.348 -3.960 1.00 0.00 N ATOM 143 CA PRO A 14 7.719 -1.128 -3.765 1.00 0.00 C ATOM 144 C PRO A 14 7.595 -2.512 -4.414 1.00 0.00 C ATOM 145 O PRO A 14 6.558 -2.877 -4.931 1.00 0.00 O ATOM 146 CB PRO A 14 7.850 -1.225 -2.250 1.00 0.00 C ATOM 147 CG PRO A 14 6.462 -1.061 -1.712 1.00 0.00 C ATOM 148 CD PRO A 14 5.634 -0.343 -2.754 1.00 0.00 C ATOM 0 HA PRO A 14 8.593 -0.668 -4.225 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.274 -2.185 -1.954 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.514 -0.451 -1.864 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.026 -2.033 -1.483 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.479 -0.493 -0.782 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.687 -0.853 -2.929 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.396 0.673 -2.440 1.00 0.00 H new ATOM 156 N ALA A 15 8.654 -3.278 -4.405 1.00 0.00 N ATOM 157 CA ALA A 15 8.610 -4.631 -5.036 1.00 0.00 C ATOM 158 C ALA A 15 7.570 -5.523 -4.350 1.00 0.00 C ATOM 159 O ALA A 15 7.403 -5.488 -3.147 1.00 0.00 O ATOM 160 CB ALA A 15 10.014 -5.201 -4.840 1.00 0.00 C ATOM 0 H ALA A 15 9.549 -3.025 -3.987 1.00 0.00 H new ATOM 0 HA ALA A 15 8.326 -4.579 -6.087 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.066 -6.198 -5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.741 -4.552 -5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.237 -5.260 -3.775 1.00 0.00 H new ATOM 166 N GLY A 16 6.874 -6.326 -5.111 1.00 0.00 N ATOM 167 CA GLY A 16 5.850 -7.224 -4.521 1.00 0.00 C ATOM 168 C GLY A 16 4.862 -6.400 -3.705 1.00 0.00 C ATOM 169 O GLY A 16 4.432 -6.801 -2.643 1.00 0.00 O ATOM 0 H GLY A 16 6.975 -6.395 -6.124 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.326 -7.763 -5.310 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.328 -7.971 -3.887 1.00 0.00 H new ATOM 173 N TRP A 17 4.496 -5.250 -4.186 1.00 0.00 N ATOM 174 CA TRP A 17 3.541 -4.413 -3.419 1.00 0.00 C ATOM 175 C TRP A 17 2.613 -3.640 -4.356 1.00 0.00 C ATOM 176 O TRP A 17 2.738 -2.443 -4.527 1.00 0.00 O ATOM 177 CB TRP A 17 4.423 -3.465 -2.618 1.00 0.00 C ATOM 178 CG TRP A 17 4.770 -4.102 -1.313 1.00 0.00 C ATOM 179 CD1 TRP A 17 6.020 -4.382 -0.883 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.868 -4.549 -0.266 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.942 -4.956 0.374 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.632 -5.080 0.797 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.474 -4.534 -0.140 1.00 0.00 C ATOM 184 CZ2 TRP A 17 4.027 -5.580 1.951 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.858 -5.036 1.014 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.631 -5.557 2.060 1.00 0.00 C ATOM 0 H TRP A 17 4.814 -4.855 -5.071 1.00 0.00 H new ATOM 0 HA TRP A 17 2.890 -5.010 -2.780 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.330 -3.234 -3.176 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.904 -2.522 -2.449 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.931 -4.189 -1.431 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.751 -5.251 0.921 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.868 -4.132 -0.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.630 -5.981 2.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.781 -5.021 1.098 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.151 -5.940 2.949 1.00 0.00 H new ATOM 197 N GLU A 18 1.666 -4.316 -4.941 1.00 0.00 N ATOM 198 CA GLU A 18 0.704 -3.627 -5.845 1.00 0.00 C ATOM 199 C GLU A 18 -0.420 -3.037 -5.016 1.00 0.00 C ATOM 200 O GLU A 18 -0.329 -2.927 -3.811 1.00 0.00 O ATOM 201 CB GLU A 18 0.156 -4.721 -6.762 1.00 0.00 C ATOM 202 CG GLU A 18 -0.013 -4.164 -8.176 1.00 0.00 C ATOM 203 CD GLU A 18 0.604 -5.135 -9.185 1.00 0.00 C ATOM 204 OE1 GLU A 18 0.301 -6.314 -9.103 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.368 -4.683 -10.022 1.00 0.00 O ATOM 0 H GLU A 18 1.516 -5.319 -4.832 1.00 0.00 H new ATOM 0 HA GLU A 18 1.168 -2.820 -6.412 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.835 -5.574 -6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.801 -5.081 -6.385 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.070 -4.017 -8.396 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.467 -3.189 -8.254 1.00 0.00 H new ATOM 212 N MET A 19 -1.481 -2.671 -5.650 1.00 0.00 N ATOM 213 CA MET A 19 -2.633 -2.109 -4.901 1.00 0.00 C ATOM 214 C MET A 19 -3.848 -1.998 -5.806 1.00 0.00 C ATOM 215 O MET A 19 -3.739 -1.841 -7.005 1.00 0.00 O ATOM 216 CB MET A 19 -2.178 -0.744 -4.400 1.00 0.00 C ATOM 217 CG MET A 19 -1.942 0.208 -5.577 1.00 0.00 C ATOM 218 SD MET A 19 -1.985 1.918 -4.982 1.00 0.00 S ATOM 219 CE MET A 19 -0.279 2.349 -5.399 1.00 0.00 C ATOM 0 H MET A 19 -1.608 -2.734 -6.660 1.00 0.00 H new ATOM 0 HA MET A 19 -2.930 -2.746 -4.068 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.931 -0.326 -3.732 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.261 -0.850 -3.821 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.979 -0.003 -6.043 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.705 0.057 -6.340 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.130 3.420 -5.262 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.404 1.802 -4.749 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.081 2.085 -6.438 1.00 0.00 H new ATOM 229 N ALA A 20 -5.007 -2.105 -5.234 1.00 0.00 N ATOM 230 CA ALA A 20 -6.241 -2.036 -6.047 1.00 0.00 C ATOM 231 C ALA A 20 -7.398 -1.522 -5.191 1.00 0.00 C ATOM 232 O ALA A 20 -7.274 -1.370 -3.992 1.00 0.00 O ATOM 233 CB ALA A 20 -6.468 -3.482 -6.477 1.00 0.00 C ATOM 0 H ALA A 20 -5.153 -2.238 -4.233 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.167 -1.359 -6.898 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.367 -3.542 -7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.611 -3.829 -7.054 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.589 -4.110 -5.594 1.00 0.00 H new ATOM 239 N LYS A 21 -8.519 -1.243 -5.792 1.00 0.00 N ATOM 240 CA LYS A 21 -9.673 -0.731 -5.000 1.00 0.00 C ATOM 241 C LYS A 21 -10.647 -1.866 -4.674 1.00 0.00 C ATOM 242 O LYS A 21 -10.890 -2.742 -5.479 1.00 0.00 O ATOM 243 CB LYS A 21 -10.342 0.317 -5.894 1.00 0.00 C ATOM 244 CG LYS A 21 -10.895 -0.347 -7.158 1.00 0.00 C ATOM 245 CD LYS A 21 -11.755 0.659 -7.925 1.00 0.00 C ATOM 246 CE LYS A 21 -11.463 0.545 -9.422 1.00 0.00 C ATOM 247 NZ LYS A 21 -10.087 1.094 -9.585 1.00 0.00 N ATOM 0 H LYS A 21 -8.687 -1.346 -6.793 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.357 -0.308 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.148 0.810 -5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.622 1.089 -6.165 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.076 -0.696 -7.787 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.488 -1.222 -6.893 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.811 0.470 -7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.545 1.671 -7.579 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.518 -0.490 -9.758 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.186 1.110 -10.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.023 1.610 -10.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.877 1.742 -8.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.399 0.314 -9.584 1.00 0.00 H new ATOM 261 N THR A 22 -11.211 -1.852 -3.498 1.00 0.00 N ATOM 262 CA THR A 22 -12.175 -2.923 -3.124 1.00 0.00 C ATOM 263 C THR A 22 -13.600 -2.366 -3.146 1.00 0.00 C ATOM 264 O THR A 22 -13.893 -1.368 -2.519 1.00 0.00 O ATOM 265 CB THR A 22 -11.796 -3.338 -1.701 1.00 0.00 C ATOM 266 OG1 THR A 22 -10.396 -3.207 -1.524 1.00 0.00 O ATOM 267 CG2 THR A 22 -12.210 -4.792 -1.467 1.00 0.00 C ATOM 0 H THR A 22 -11.046 -1.146 -2.781 1.00 0.00 H new ATOM 0 HA THR A 22 -12.138 -3.766 -3.814 1.00 0.00 H new ATOM 0 HB THR A 22 -12.310 -2.695 -0.987 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.933 -3.536 -2.323 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.940 -5.088 -0.453 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.288 -4.889 -1.599 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.697 -5.436 -2.182 1.00 0.00 H new ATOM 275 N SER A 23 -14.491 -3.008 -3.854 1.00 0.00 N ATOM 276 CA SER A 23 -15.909 -2.526 -3.917 1.00 0.00 C ATOM 277 C SER A 23 -15.990 -1.130 -4.552 1.00 0.00 C ATOM 278 O SER A 23 -16.390 -0.983 -5.690 1.00 0.00 O ATOM 279 CB SER A 23 -16.398 -2.484 -2.466 1.00 0.00 C ATOM 280 OG SER A 23 -17.494 -3.375 -2.310 1.00 0.00 O ATOM 0 H SER A 23 -14.300 -3.851 -4.396 1.00 0.00 H new ATOM 0 HA SER A 23 -16.523 -3.183 -4.533 1.00 0.00 H new ATOM 0 HB2 SER A 23 -15.590 -2.763 -1.790 1.00 0.00 H new ATOM 0 HB3 SER A 23 -16.699 -1.470 -2.202 1.00 0.00 H new ATOM 0 HG SER A 23 -17.806 -3.350 -1.381 1.00 0.00 H new ATOM 286 N SER A 24 -15.630 -0.103 -3.828 1.00 0.00 N ATOM 287 CA SER A 24 -15.709 1.273 -4.400 1.00 0.00 C ATOM 288 C SER A 24 -14.311 1.828 -4.686 1.00 0.00 C ATOM 289 O SER A 24 -13.854 1.835 -5.812 1.00 0.00 O ATOM 290 CB SER A 24 -16.404 2.107 -3.323 1.00 0.00 C ATOM 291 OG SER A 24 -17.810 2.053 -3.516 1.00 0.00 O ATOM 0 H SER A 24 -15.286 -0.157 -2.869 1.00 0.00 H new ATOM 0 HA SER A 24 -16.247 1.288 -5.348 1.00 0.00 H new ATOM 0 HB2 SER A 24 -16.147 1.729 -2.333 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.059 3.140 -3.369 1.00 0.00 H new ATOM 0 HG SER A 24 -18.256 2.586 -2.825 1.00 0.00 H new ATOM 297 N GLY A 25 -13.629 2.304 -3.679 1.00 0.00 N ATOM 298 CA GLY A 25 -12.266 2.867 -3.906 1.00 0.00 C ATOM 299 C GLY A 25 -11.327 2.463 -2.768 1.00 0.00 C ATOM 300 O GLY A 25 -10.255 3.013 -2.618 1.00 0.00 O ATOM 0 H GLY A 25 -13.955 2.328 -2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.871 2.509 -4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.321 3.954 -3.973 1.00 0.00 H new ATOM 304 N GLN A 26 -11.706 1.505 -1.964 1.00 0.00 N ATOM 305 CA GLN A 26 -10.813 1.079 -0.847 1.00 0.00 C ATOM 306 C GLN A 26 -9.431 0.725 -1.403 1.00 0.00 C ATOM 307 O GLN A 26 -9.199 -0.374 -1.865 1.00 0.00 O ATOM 308 CB GLN A 26 -11.486 -0.157 -0.248 1.00 0.00 C ATOM 309 CG GLN A 26 -12.924 0.185 0.149 1.00 0.00 C ATOM 310 CD GLN A 26 -13.126 -0.111 1.636 1.00 0.00 C ATOM 311 OE1 GLN A 26 -14.103 -0.724 2.018 1.00 0.00 O ATOM 312 NE2 GLN A 26 -12.238 0.302 2.498 1.00 0.00 N ATOM 0 H GLN A 26 -12.590 1.001 -2.032 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.672 1.861 -0.100 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.482 -0.973 -0.971 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.929 -0.501 0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.129 1.236 -0.055 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.626 -0.398 -0.447 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.418 0.817 2.178 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.364 0.110 3.492 1.00 0.00 H new ATOM 321 N ARG A 27 -8.517 1.658 -1.381 1.00 0.00 N ATOM 322 CA ARG A 27 -7.160 1.380 -1.931 1.00 0.00 C ATOM 323 C ARG A 27 -6.365 0.454 -1.012 1.00 0.00 C ATOM 324 O ARG A 27 -5.818 0.875 -0.013 1.00 0.00 O ATOM 325 CB ARG A 27 -6.470 2.741 -2.019 1.00 0.00 C ATOM 326 CG ARG A 27 -5.942 2.947 -3.437 1.00 0.00 C ATOM 327 CD ARG A 27 -4.828 3.994 -3.418 1.00 0.00 C ATOM 328 NE ARG A 27 -5.415 5.191 -4.091 1.00 0.00 N ATOM 329 CZ ARG A 27 -5.582 5.218 -5.393 1.00 0.00 C ATOM 330 NH1 ARG A 27 -5.237 4.198 -6.140 1.00 0.00 N ATOM 331 NH2 ARG A 27 -6.097 6.278 -5.953 1.00 0.00 N ATOM 0 H ARG A 27 -8.651 2.597 -1.007 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.225 0.881 -2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.171 3.535 -1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.651 2.793 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.564 2.006 -3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.749 3.271 -4.094 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.520 4.225 -2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.943 3.639 -3.945 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.690 5.998 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.832 3.366 -5.711 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.374 4.236 -7.150 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.366 7.078 -5.380 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.230 6.307 -6.964 1.00 0.00 H new ATOM 345 N TYR A 28 -6.271 -0.797 -1.359 1.00 0.00 N ATOM 346 CA TYR A 28 -5.477 -1.735 -0.521 1.00 0.00 C ATOM 347 C TYR A 28 -4.252 -2.184 -1.306 1.00 0.00 C ATOM 348 O TYR A 28 -4.344 -2.560 -2.458 1.00 0.00 O ATOM 349 CB TYR A 28 -6.397 -2.913 -0.206 1.00 0.00 C ATOM 350 CG TYR A 28 -6.733 -3.690 -1.459 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.828 -3.314 -2.238 1.00 0.00 C ATOM 352 CD2 TYR A 28 -5.973 -4.810 -1.817 1.00 0.00 C ATOM 353 CE1 TYR A 28 -8.171 -4.054 -3.373 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.313 -5.549 -2.957 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.414 -5.174 -3.733 1.00 0.00 C ATOM 356 OH TYR A 28 -7.753 -5.906 -4.852 1.00 0.00 O ATOM 0 H TYR A 28 -6.708 -1.210 -2.183 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.126 -1.274 0.402 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.915 -3.572 0.516 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.314 -2.549 0.257 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.412 -2.448 -1.963 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.126 -5.104 -1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.021 -3.761 -3.972 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.724 -6.410 -3.237 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.377 -5.390 -5.404 1.00 0.00 H new ATOM 366 N PHE A 29 -3.104 -2.125 -0.706 1.00 0.00 N ATOM 367 CA PHE A 29 -1.876 -2.523 -1.434 1.00 0.00 C ATOM 368 C PHE A 29 -1.678 -4.033 -1.386 1.00 0.00 C ATOM 369 O PHE A 29 -1.526 -4.632 -0.341 1.00 0.00 O ATOM 370 CB PHE A 29 -0.747 -1.783 -0.725 1.00 0.00 C ATOM 371 CG PHE A 29 -0.959 -0.300 -0.914 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.803 0.403 -0.046 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.332 0.369 -1.972 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.019 1.770 -0.234 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.546 1.738 -2.158 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.390 2.439 -1.290 1.00 0.00 C ATOM 0 H PHE A 29 -2.962 -1.819 0.256 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.921 -2.269 -2.493 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.737 -2.033 0.336 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.218 -2.083 -1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.288 -0.112 0.770 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.317 -0.172 -2.644 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.671 2.311 0.436 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.060 2.255 -2.972 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.556 3.496 -1.435 1.00 0.00 H new ATOM 386 N LYS A 30 -1.678 -4.641 -2.533 1.00 0.00 N ATOM 387 CA LYS A 30 -1.487 -6.105 -2.618 1.00 0.00 C ATOM 388 C LYS A 30 -0.010 -6.434 -2.440 1.00 0.00 C ATOM 389 O LYS A 30 0.859 -5.732 -2.919 1.00 0.00 O ATOM 390 CB LYS A 30 -1.956 -6.455 -4.023 1.00 0.00 C ATOM 391 CG LYS A 30 -3.464 -6.273 -4.109 1.00 0.00 C ATOM 392 CD LYS A 30 -4.109 -7.564 -4.620 1.00 0.00 C ATOM 393 CE LYS A 30 -5.028 -7.242 -5.800 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.198 -7.499 -7.011 1.00 0.00 N ATOM 0 H LYS A 30 -1.805 -4.174 -3.431 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.030 -6.660 -1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.459 -5.818 -4.754 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.688 -7.484 -4.263 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.866 -6.017 -3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.703 -5.446 -4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.339 -8.271 -4.928 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.678 -8.040 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.919 -7.870 -5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.368 -6.207 -5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.758 -7.301 -7.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.361 -6.882 -6.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.895 -8.494 -7.019 1.00 0.00 H new ATOM 408 N ASN A 31 0.277 -7.490 -1.748 1.00 0.00 N ATOM 409 CA ASN A 31 1.698 -7.864 -1.522 1.00 0.00 C ATOM 410 C ASN A 31 2.031 -9.163 -2.248 1.00 0.00 C ATOM 411 O ASN A 31 1.519 -10.215 -1.910 1.00 0.00 O ATOM 412 CB ASN A 31 1.811 -8.065 -0.011 1.00 0.00 C ATOM 413 CG ASN A 31 3.277 -7.947 0.414 1.00 0.00 C ATOM 414 OD1 ASN A 31 4.098 -7.448 -0.330 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.641 -8.386 1.587 1.00 0.00 N ATOM 0 H ASN A 31 -0.410 -8.115 -1.326 1.00 0.00 H new ATOM 0 HA ASN A 31 2.386 -7.105 -1.896 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.209 -7.321 0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.419 -9.044 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.615 -8.310 1.880 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.952 -8.805 2.211 1.00 0.00 H new ATOM 422 N HIS A 32 2.902 -9.113 -3.223 1.00 0.00 N ATOM 423 CA HIS A 32 3.271 -10.370 -3.927 1.00 0.00 C ATOM 424 C HIS A 32 4.535 -10.956 -3.285 1.00 0.00 C ATOM 425 O HIS A 32 5.099 -11.917 -3.767 1.00 0.00 O ATOM 426 CB HIS A 32 3.502 -9.981 -5.388 1.00 0.00 C ATOM 427 CG HIS A 32 2.276 -9.278 -5.913 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.186 -9.971 -6.419 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.941 -7.948 -5.993 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.257 -9.065 -6.775 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.667 -7.816 -6.537 1.00 0.00 N ATOM 0 H HIS A 32 3.366 -8.268 -3.556 1.00 0.00 H new ATOM 0 HA HIS A 32 2.497 -11.134 -3.859 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.372 -9.330 -5.470 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.710 -10.869 -5.985 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.104 -10.984 -6.506 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.571 -7.129 -5.681 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.703 -9.317 -7.201 1.00 0.00 H new ATOM 439 N ILE A 33 4.952 -10.408 -2.168 1.00 0.00 N ATOM 440 CA ILE A 33 6.139 -10.959 -1.459 1.00 0.00 C ATOM 441 C ILE A 33 5.613 -11.984 -0.472 1.00 0.00 C ATOM 442 O ILE A 33 5.944 -13.152 -0.512 1.00 0.00 O ATOM 443 CB ILE A 33 6.790 -9.807 -0.675 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.734 -8.484 -1.443 1.00 0.00 C ATOM 445 CG2 ILE A 33 8.254 -10.153 -0.400 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.266 -7.385 -0.530 1.00 0.00 C ATOM 0 H ILE A 33 4.517 -9.601 -1.720 1.00 0.00 H new ATOM 0 HA ILE A 33 6.861 -11.403 -2.144 1.00 0.00 H new ATOM 0 HB ILE A 33 6.234 -9.683 0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.332 -8.546 -2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.711 -8.264 -1.748 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.722 -9.340 0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.307 -11.071 0.186 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.778 -10.295 -1.345 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.237 -6.430 -1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.648 -7.326 0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.294 -7.612 -0.248 1.00 0.00 H new ATOM 458 N ASP A 34 4.750 -11.535 0.396 1.00 0.00 N ATOM 459 CA ASP A 34 4.134 -12.447 1.384 1.00 0.00 C ATOM 460 C ASP A 34 2.776 -12.938 0.848 1.00 0.00 C ATOM 461 O ASP A 34 2.113 -13.749 1.462 1.00 0.00 O ATOM 462 CB ASP A 34 3.944 -11.602 2.643 1.00 0.00 C ATOM 463 CG ASP A 34 5.305 -11.104 3.134 1.00 0.00 C ATOM 464 OD1 ASP A 34 6.193 -11.925 3.287 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.435 -9.911 3.349 1.00 0.00 O ATOM 0 H ASP A 34 4.446 -10.564 0.459 1.00 0.00 H new ATOM 0 HA ASP A 34 4.744 -13.328 1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.290 -10.756 2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.459 -12.192 3.420 1.00 0.00 H new ATOM 470 N GLN A 35 2.360 -12.445 -0.303 1.00 0.00 N ATOM 471 CA GLN A 35 1.052 -12.866 -0.898 1.00 0.00 C ATOM 472 C GLN A 35 -0.113 -12.455 0.007 1.00 0.00 C ATOM 473 O GLN A 35 -0.606 -13.242 0.789 1.00 0.00 O ATOM 474 CB GLN A 35 1.125 -14.392 -1.023 1.00 0.00 C ATOM 475 CG GLN A 35 0.826 -14.800 -2.466 1.00 0.00 C ATOM 476 CD GLN A 35 1.035 -16.308 -2.622 1.00 0.00 C ATOM 477 OE1 GLN A 35 0.683 -17.076 -1.750 1.00 0.00 O ATOM 478 NE2 GLN A 35 1.596 -16.768 -3.708 1.00 0.00 N ATOM 0 H GLN A 35 2.879 -11.763 -0.856 1.00 0.00 H new ATOM 0 HA GLN A 35 0.881 -12.391 -1.864 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.114 -14.745 -0.732 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.409 -14.858 -0.346 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.199 -14.535 -2.725 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.478 -14.259 -3.151 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.892 -16.124 -4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.738 -17.772 -3.823 1.00 0.00 H new ATOM 487 N THR A 36 -0.565 -11.230 -0.098 1.00 0.00 N ATOM 488 CA THR A 36 -1.710 -10.784 0.763 1.00 0.00 C ATOM 489 C THR A 36 -2.116 -9.340 0.438 1.00 0.00 C ATOM 490 O THR A 36 -1.317 -8.544 -0.011 1.00 0.00 O ATOM 491 CB THR A 36 -1.208 -10.877 2.212 1.00 0.00 C ATOM 492 OG1 THR A 36 0.213 -10.967 2.238 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.810 -12.112 2.885 1.00 0.00 C ATOM 0 H THR A 36 -0.197 -10.524 -0.735 1.00 0.00 H new ATOM 0 HA THR A 36 -2.590 -11.405 0.595 1.00 0.00 H new ATOM 0 HB THR A 36 -1.515 -9.980 2.749 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.520 -11.024 3.167 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.453 -12.177 3.913 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.897 -12.034 2.883 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.509 -13.007 2.340 1.00 0.00 H new ATOM 501 N THR A 37 -3.358 -9.000 0.677 1.00 0.00 N ATOM 502 CA THR A 37 -3.833 -7.607 0.400 1.00 0.00 C ATOM 503 C THR A 37 -3.911 -6.822 1.716 1.00 0.00 C ATOM 504 O THR A 37 -4.427 -7.309 2.702 1.00 0.00 O ATOM 505 CB THR A 37 -5.234 -7.776 -0.205 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.110 -8.305 0.781 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.174 -8.731 -1.396 1.00 0.00 C ATOM 0 H THR A 37 -4.067 -9.629 1.054 1.00 0.00 H new ATOM 0 HA THR A 37 -3.167 -7.062 -0.269 1.00 0.00 H new ATOM 0 HB THR A 37 -5.600 -6.806 -0.542 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.680 -8.993 0.377 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.171 -8.846 -1.820 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.502 -8.327 -2.153 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.806 -9.702 -1.065 1.00 0.00 H new ATOM 515 N THR A 38 -3.402 -5.617 1.751 1.00 0.00 N ATOM 516 CA THR A 38 -3.458 -4.834 3.023 1.00 0.00 C ATOM 517 C THR A 38 -3.988 -3.414 2.777 1.00 0.00 C ATOM 518 O THR A 38 -3.870 -2.872 1.696 1.00 0.00 O ATOM 519 CB THR A 38 -2.009 -4.798 3.537 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.001 -4.328 4.878 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.153 -3.867 2.667 1.00 0.00 C ATOM 0 H THR A 38 -2.955 -5.146 0.965 1.00 0.00 H new ATOM 0 HA THR A 38 -4.136 -5.287 3.746 1.00 0.00 H new ATOM 0 HB THR A 38 -1.592 -5.804 3.490 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.080 -4.305 5.211 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.131 -3.854 3.045 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.155 -4.227 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.565 -2.858 2.699 1.00 0.00 H new ATOM 529 N TRP A 39 -4.559 -2.807 3.784 1.00 0.00 N ATOM 530 CA TRP A 39 -5.084 -1.424 3.627 1.00 0.00 C ATOM 531 C TRP A 39 -3.924 -0.428 3.617 1.00 0.00 C ATOM 532 O TRP A 39 -3.731 0.309 2.670 1.00 0.00 O ATOM 533 CB TRP A 39 -5.970 -1.191 4.852 1.00 0.00 C ATOM 534 CG TRP A 39 -7.184 -2.060 4.778 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.618 -2.874 5.768 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.131 -2.213 3.681 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.770 -3.515 5.350 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.126 -3.141 4.070 1.00 0.00 C ATOM 539 CE3 TRP A 39 -8.221 -1.643 2.399 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.173 -3.490 3.218 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.275 -1.994 1.539 1.00 0.00 C ATOM 542 CH2 TRP A 39 -10.248 -2.915 1.948 1.00 0.00 C ATOM 0 H TRP A 39 -4.684 -3.214 4.711 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.635 -1.294 2.696 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.411 -1.410 5.762 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.265 -0.143 4.903 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -7.142 -3.002 6.729 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -9.292 -4.182 5.918 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.476 -0.932 2.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.921 -4.200 3.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.335 -1.551 0.556 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -11.055 -3.180 1.282 1.00 0.00 H new ATOM 553 N GLN A 40 -3.147 -0.403 4.667 1.00 0.00 N ATOM 554 CA GLN A 40 -1.995 0.542 4.723 1.00 0.00 C ATOM 555 C GLN A 40 -1.135 0.395 3.466 1.00 0.00 C ATOM 556 O GLN A 40 -1.314 -0.518 2.685 1.00 0.00 O ATOM 557 CB GLN A 40 -1.204 0.131 5.966 1.00 0.00 C ATOM 558 CG GLN A 40 -1.599 1.028 7.141 1.00 0.00 C ATOM 559 CD GLN A 40 -1.402 0.264 8.453 1.00 0.00 C ATOM 560 OE1 GLN A 40 -0.513 0.571 9.221 1.00 0.00 O ATOM 561 NE2 GLN A 40 -2.203 -0.724 8.744 1.00 0.00 N ATOM 0 H GLN A 40 -3.261 -0.997 5.489 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.315 1.583 4.771 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.403 -0.913 6.208 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.134 0.215 5.774 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.993 1.934 7.141 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.639 1.340 7.041 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.950 -0.982 8.099 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.082 -1.238 9.617 1.00 0.00 H new ATOM 570 N ASP A 41 -0.206 1.286 3.260 1.00 0.00 N ATOM 571 CA ASP A 41 0.653 1.190 2.048 1.00 0.00 C ATOM 572 C ASP A 41 2.060 0.705 2.419 1.00 0.00 C ATOM 573 O ASP A 41 2.524 0.940 3.518 1.00 0.00 O ATOM 574 CB ASP A 41 0.701 2.609 1.483 1.00 0.00 C ATOM 575 CG ASP A 41 1.387 3.540 2.486 1.00 0.00 C ATOM 576 OD1 ASP A 41 1.133 3.393 3.671 1.00 0.00 O ATOM 577 OD2 ASP A 41 2.155 4.383 2.053 1.00 0.00 O ATOM 0 H ASP A 41 -0.005 2.074 3.876 1.00 0.00 H new ATOM 0 HA ASP A 41 0.261 0.476 1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.242 2.616 0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.309 2.963 1.276 1.00 0.00 H new ATOM 582 N PRO A 42 2.699 0.042 1.484 1.00 0.00 N ATOM 583 CA PRO A 42 4.065 -0.474 1.718 1.00 0.00 C ATOM 584 C PRO A 42 5.116 0.628 1.513 1.00 0.00 C ATOM 585 O PRO A 42 6.303 0.365 1.500 1.00 0.00 O ATOM 586 CB PRO A 42 4.216 -1.566 0.668 1.00 0.00 C ATOM 587 CG PRO A 42 3.269 -1.199 -0.436 1.00 0.00 C ATOM 588 CD PRO A 42 2.211 -0.290 0.139 1.00 0.00 C ATOM 0 HA PRO A 42 4.211 -0.836 2.736 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.242 -1.619 0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.974 -2.545 1.083 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.802 -0.699 -1.245 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.813 -2.094 -0.860 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.085 0.606 -0.469 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.242 -0.787 0.180 1.00 0.00 H new ATOM 596 N ARG A 43 4.699 1.857 1.351 1.00 0.00 N ATOM 597 CA ARG A 43 5.683 2.958 1.147 1.00 0.00 C ATOM 598 C ARG A 43 5.705 3.877 2.371 1.00 0.00 C ATOM 599 O ARG A 43 6.701 3.991 3.057 1.00 0.00 O ATOM 600 CB ARG A 43 5.183 3.722 -0.083 1.00 0.00 C ATOM 601 CG ARG A 43 5.005 2.753 -1.259 1.00 0.00 C ATOM 602 CD ARG A 43 4.006 3.328 -2.267 1.00 0.00 C ATOM 603 NE ARG A 43 2.776 3.626 -1.475 1.00 0.00 N ATOM 604 CZ ARG A 43 1.812 4.364 -1.979 1.00 0.00 C ATOM 605 NH1 ARG A 43 1.901 4.857 -3.190 1.00 0.00 N ATOM 606 NH2 ARG A 43 0.750 4.609 -1.262 1.00 0.00 N ATOM 0 H ARG A 43 3.720 2.144 1.351 1.00 0.00 H new ATOM 0 HA ARG A 43 6.697 2.582 1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.236 4.213 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.893 4.505 -0.349 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.965 2.579 -1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.652 1.788 -0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.398 4.229 -2.739 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.797 2.615 -3.065 1.00 0.00 H new ATOM 0 HE ARG A 43 2.682 3.252 -0.531 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.728 4.670 -3.757 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.143 5.428 -3.565 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.673 4.229 -0.319 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.003 5.181 -1.645 1.00 0.00 H new ATOM 620 N LYS A 44 4.610 4.531 2.650 1.00 0.00 N ATOM 621 CA LYS A 44 4.564 5.442 3.830 1.00 0.00 C ATOM 622 C LYS A 44 4.530 4.626 5.126 1.00 0.00 C ATOM 623 O LYS A 44 5.247 4.905 6.066 1.00 0.00 O ATOM 624 CB LYS A 44 3.272 6.241 3.666 1.00 0.00 C ATOM 625 CG LYS A 44 3.258 7.400 4.665 1.00 0.00 C ATOM 626 CD LYS A 44 4.309 8.436 4.259 1.00 0.00 C ATOM 627 CE LYS A 44 4.242 9.631 5.211 1.00 0.00 C ATOM 628 NZ LYS A 44 5.036 10.699 4.541 1.00 0.00 N ATOM 0 H LYS A 44 3.745 4.474 2.112 1.00 0.00 H new ATOM 0 HA LYS A 44 5.438 6.090 3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.195 6.623 2.648 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.409 5.595 3.830 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.270 7.860 4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.465 7.031 5.670 1.00 0.00 H new ATOM 0 HD2 LYS A 44 5.304 7.991 4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.135 8.764 3.234 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.212 9.948 5.375 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.658 9.382 6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.038 11.554 5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.013 10.371 4.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.612 10.919 3.617 1.00 0.00 H new ATOM 642 N ALA A 45 3.700 3.621 5.182 1.00 0.00 N ATOM 643 CA ALA A 45 3.619 2.789 6.416 1.00 0.00 C ATOM 644 C ALA A 45 4.818 1.839 6.494 1.00 0.00 C ATOM 645 O ALA A 45 4.681 0.638 6.372 1.00 0.00 O ATOM 646 CB ALA A 45 2.318 1.999 6.275 1.00 0.00 C ATOM 0 H ALA A 45 3.074 3.340 4.427 1.00 0.00 H new ATOM 0 HA ALA A 45 3.634 3.393 7.323 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.184 1.359 7.147 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.479 2.690 6.200 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.362 1.383 5.377 1.00 0.00 H new ATOM 772 N PRO P 54 -9.394 -6.942 4.718 1.00 0.00 N ATOM 773 CA PRO P 54 -8.903 -6.673 3.342 1.00 0.00 C ATOM 774 C PRO P 54 -9.555 -7.634 2.338 1.00 0.00 C ATOM 775 O PRO P 54 -10.152 -8.619 2.724 1.00 0.00 O ATOM 776 CB PRO P 54 -7.400 -6.923 3.442 1.00 0.00 C ATOM 777 CG PRO P 54 -7.244 -7.855 4.600 1.00 0.00 C ATOM 778 CD PRO P 54 -8.345 -7.523 5.571 1.00 0.00 C ATOM 0 HA PRO P 54 -9.140 -5.668 2.992 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.010 -7.364 2.524 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -6.854 -5.994 3.606 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.315 -8.893 4.274 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.266 -7.733 5.066 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.700 -8.411 6.094 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.010 -6.818 6.331 1.00 0.00 H new ATOM 786 N PRO P 55 -9.422 -7.312 1.073 1.00 0.00 N ATOM 787 CA PRO P 55 -10.012 -8.161 0.008 1.00 0.00 C ATOM 788 C PRO P 55 -9.232 -9.475 -0.128 1.00 0.00 C ATOM 789 O PRO P 55 -8.128 -9.589 0.364 1.00 0.00 O ATOM 790 CB PRO P 55 -9.865 -7.310 -1.253 1.00 0.00 C ATOM 791 CG PRO P 55 -8.723 -6.390 -0.969 1.00 0.00 C ATOM 792 CD PRO P 55 -8.719 -6.144 0.517 1.00 0.00 C ATOM 0 HA PRO P 55 -11.046 -8.442 0.210 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.664 -7.930 -2.126 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.778 -6.753 -1.461 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -7.781 -6.834 -1.290 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -8.836 -5.454 -1.515 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -7.704 -6.067 0.906 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.229 -5.214 0.769 1.00 0.00 H new ATOM 800 N PRO P 56 -9.831 -10.429 -0.801 1.00 0.00 N ATOM 801 CA PRO P 56 -9.168 -11.740 -1.001 1.00 0.00 C ATOM 802 C PRO P 56 -8.008 -11.589 -1.987 1.00 0.00 C ATOM 803 O PRO P 56 -8.175 -11.097 -3.085 1.00 0.00 O ATOM 804 CB PRO P 56 -10.271 -12.619 -1.583 1.00 0.00 C ATOM 805 CG PRO P 56 -11.227 -11.663 -2.222 1.00 0.00 C ATOM 806 CD PRO P 56 -11.160 -10.383 -1.432 1.00 0.00 C ATOM 0 HA PRO P 56 -8.746 -12.157 -0.087 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.871 -13.324 -2.312 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.760 -13.206 -0.806 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.959 -11.488 -3.264 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.239 -12.068 -2.216 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.267 -9.510 -2.075 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -11.955 -10.330 -0.688 1.00 0.00 H new ATOM 814 N TYR P 57 -6.829 -11.996 -1.602 1.00 0.00 N ATOM 815 CA TYR P 57 -5.664 -11.858 -2.520 1.00 0.00 C ATOM 816 C TYR P 57 -5.974 -12.472 -3.887 1.00 0.00 C ATOM 817 O TYR P 57 -6.791 -13.363 -4.010 1.00 0.00 O ATOM 818 CB TYR P 57 -4.519 -12.606 -1.840 1.00 0.00 C ATOM 819 CG TYR P 57 -3.222 -12.165 -2.466 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.733 -10.879 -2.222 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.518 -13.035 -3.306 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.540 -10.458 -2.815 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.325 -12.614 -3.902 1.00 0.00 C ATOM 824 CZ TYR P 57 -0.836 -11.326 -3.656 1.00 0.00 C ATOM 825 OH TYR P 57 0.338 -10.912 -4.245 1.00 0.00 O ATOM 0 H TYR P 57 -6.623 -12.416 -0.696 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.414 -10.812 -2.699 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.513 -12.398 -0.770 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.648 -13.682 -1.955 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.278 -10.209 -1.574 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.895 -14.029 -3.494 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.162 -9.464 -2.624 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.781 -13.283 -4.552 1.00 0.00 H new ATOM 0 HH TYR P 57 0.188 -10.759 -5.201 1.00 0.00 H new ATOM 835 N THR P 58 -5.333 -11.991 -4.918 1.00 0.00 N ATOM 836 CA THR P 58 -5.593 -12.533 -6.284 1.00 0.00 C ATOM 837 C THR P 58 -4.281 -12.941 -6.974 1.00 0.00 C ATOM 838 O THR P 58 -4.292 -13.495 -8.055 1.00 0.00 O ATOM 839 CB THR P 58 -6.261 -11.377 -7.034 1.00 0.00 C ATOM 840 OG1 THR P 58 -7.543 -11.129 -6.472 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.412 -11.733 -8.514 1.00 0.00 C ATOM 0 H THR P 58 -4.639 -11.245 -4.874 1.00 0.00 H new ATOM 0 HA THR P 58 -6.214 -13.428 -6.260 1.00 0.00 H new ATOM 0 HB THR P 58 -5.642 -10.485 -6.944 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.972 -10.388 -6.949 1.00 0.00 H new ATOM 0 HG21 THR P 58 -6.888 -10.906 -9.040 1.00 0.00 H new ATOM 0 HG22 THR P 58 -5.429 -11.920 -8.945 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.027 -12.627 -8.612 1.00 0.00 H new