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= -2.46! C(o=-4.1!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot 80:sc= -1.65! USER MOD Set 2.1: A 28 TYR OH : rot 15:sc= 0.534 USER MOD Set 2.2: A 30 LYS NZ :NH3+ -142:sc= 0.935 (180deg=-0.727) USER MOD Single : A 19 MET CE :methyl -157:sc= -6.17! (180deg=-6.99!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 103:sc= -2.62 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 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -10.1! C(o=-10!,f=-18!) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -160:sc= 0.521 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.82) 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 5.279 2.600 -5.406 1.00 0.00 N ATOM 124 CA LEU A 13 5.141 1.425 -4.490 1.00 0.00 C ATOM 125 C LEU A 13 6.418 0.571 -4.519 1.00 0.00 C ATOM 126 O LEU A 13 7.187 0.642 -5.456 1.00 0.00 O ATOM 127 CB LEU A 13 3.943 0.621 -5.022 1.00 0.00 C ATOM 128 CG LEU A 13 2.647 1.065 -4.325 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.670 0.638 -2.855 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.504 2.586 -4.410 1.00 0.00 C ATOM 0 HA LEU A 13 4.988 1.735 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.851 0.763 -6.099 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.108 -0.443 -4.854 1.00 0.00 H new ATOM 0 HG LEU A 13 1.801 0.593 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.748 0.957 -2.369 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.757 -0.447 -2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.522 1.100 -2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.583 2.893 -3.914 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.355 3.059 -3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.471 2.890 -5.456 1.00 0.00 H new ATOM 142 N PRO A 14 6.605 -0.216 -3.489 1.00 0.00 N ATOM 143 CA PRO A 14 7.797 -1.085 -3.412 1.00 0.00 C ATOM 144 C PRO A 14 7.569 -2.385 -4.195 1.00 0.00 C ATOM 145 O PRO A 14 6.480 -2.660 -4.656 1.00 0.00 O ATOM 146 CB PRO A 14 7.951 -1.344 -1.919 1.00 0.00 C ATOM 147 CG PRO A 14 6.588 -1.143 -1.324 1.00 0.00 C ATOM 148 CD PRO A 14 5.744 -0.369 -2.309 1.00 0.00 C ATOM 0 HA PRO A 14 8.690 -0.637 -3.849 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.313 -2.355 -1.733 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.675 -0.660 -1.477 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.126 -2.105 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.662 -0.601 -0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.827 -0.905 -2.553 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.449 0.599 -1.904 1.00 0.00 H new ATOM 156 N ALA A 15 8.595 -3.176 -4.362 1.00 0.00 N ATOM 157 CA ALA A 15 8.442 -4.449 -5.127 1.00 0.00 C ATOM 158 C ALA A 15 7.541 -5.428 -4.372 1.00 0.00 C ATOM 159 O ALA A 15 7.568 -5.503 -3.159 1.00 0.00 O ATOM 160 CB ALA A 15 9.859 -5.011 -5.246 1.00 0.00 C ATOM 0 H ALA A 15 9.532 -2.996 -4.002 1.00 0.00 H new ATOM 0 HA ALA A 15 7.980 -4.286 -6.101 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.833 -5.951 -5.798 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.490 -4.297 -5.775 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.266 -5.187 -4.250 1.00 0.00 H new ATOM 166 N GLY A 16 6.738 -6.179 -5.079 1.00 0.00 N ATOM 167 CA GLY A 16 5.836 -7.146 -4.406 1.00 0.00 C ATOM 168 C GLY A 16 4.778 -6.372 -3.627 1.00 0.00 C ATOM 169 O GLY A 16 4.247 -6.845 -2.643 1.00 0.00 O ATOM 0 H GLY A 16 6.671 -6.161 -6.097 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.363 -7.796 -5.142 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.405 -7.788 -3.734 1.00 0.00 H new ATOM 173 N TRP A 17 4.473 -5.181 -4.053 1.00 0.00 N ATOM 174 CA TRP A 17 3.458 -4.382 -3.322 1.00 0.00 C ATOM 175 C TRP A 17 2.551 -3.623 -4.288 1.00 0.00 C ATOM 176 O TRP A 17 2.645 -2.420 -4.438 1.00 0.00 O ATOM 177 CB TRP A 17 4.269 -3.422 -2.474 1.00 0.00 C ATOM 178 CG TRP A 17 4.610 -4.088 -1.180 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.853 -4.429 -0.770 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.704 -4.508 -0.128 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.765 -5.010 0.484 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.455 -5.083 0.920 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.313 -4.434 0.013 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.840 -5.569 2.076 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.686 -4.922 1.167 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.448 -5.487 2.199 1.00 0.00 C ATOM 0 H TRP A 17 4.881 -4.729 -4.871 1.00 0.00 H new ATOM 0 HA TRP A 17 2.797 -5.008 -2.723 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.179 -3.131 -2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.702 -2.510 -2.290 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.764 -4.274 -1.329 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.567 -5.343 1.019 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.718 -3.997 -0.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.433 -6.004 2.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.612 -4.863 1.262 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.961 -5.859 3.089 1.00 0.00 H new ATOM 197 N GLU A 18 1.654 -4.319 -4.921 1.00 0.00 N ATOM 198 CA GLU A 18 0.707 -3.652 -5.859 1.00 0.00 C ATOM 199 C GLU A 18 -0.429 -3.046 -5.053 1.00 0.00 C ATOM 200 O GLU A 18 -0.377 -2.974 -3.844 1.00 0.00 O ATOM 201 CB GLU A 18 0.180 -4.778 -6.762 1.00 0.00 C ATOM 202 CG GLU A 18 -0.013 -4.282 -8.201 1.00 0.00 C ATOM 203 CD GLU A 18 1.283 -3.652 -8.720 1.00 0.00 C ATOM 204 OE1 GLU A 18 2.158 -4.397 -9.132 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.379 -2.436 -8.695 1.00 0.00 O ATOM 0 H GLU A 18 1.533 -5.328 -4.830 1.00 0.00 H new ATOM 0 HA GLU A 18 1.171 -2.856 -6.442 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.879 -5.614 -6.752 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.767 -5.150 -6.371 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.305 -5.112 -8.844 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.821 -3.551 -8.237 1.00 0.00 H new ATOM 212 N MET A 19 -1.453 -2.621 -5.711 1.00 0.00 N ATOM 213 CA MET A 19 -2.608 -2.037 -4.988 1.00 0.00 C ATOM 214 C MET A 19 -3.802 -1.940 -5.918 1.00 0.00 C ATOM 215 O MET A 19 -3.667 -1.760 -7.112 1.00 0.00 O ATOM 216 CB MET A 19 -2.156 -0.663 -4.511 1.00 0.00 C ATOM 217 CG MET A 19 -1.858 0.245 -5.709 1.00 0.00 C ATOM 218 SD MET A 19 -2.093 1.973 -5.229 1.00 0.00 S ATOM 219 CE MET A 19 -0.366 2.482 -5.385 1.00 0.00 C ATOM 0 H MET A 19 -1.546 -2.651 -6.726 1.00 0.00 H new ATOM 0 HA MET A 19 -2.918 -2.651 -4.142 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.930 -0.214 -3.889 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.266 -0.761 -3.890 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.836 0.088 -6.053 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.516 -0.005 -6.541 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.190 3.364 -4.769 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.283 1.672 -5.053 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.149 2.717 -6.427 1.00 0.00 H new ATOM 229 N ALA A 20 -4.970 -2.084 -5.381 1.00 0.00 N ATOM 230 CA ALA A 20 -6.179 -2.029 -6.228 1.00 0.00 C ATOM 231 C ALA A 20 -7.359 -1.509 -5.408 1.00 0.00 C ATOM 232 O ALA A 20 -7.322 -1.485 -4.193 1.00 0.00 O ATOM 233 CB ALA A 20 -6.384 -3.479 -6.652 1.00 0.00 C ATOM 0 H ALA A 20 -5.141 -2.238 -4.387 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.088 -1.361 -7.085 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.265 -3.550 -7.290 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.508 -3.825 -7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.526 -4.100 -5.768 1.00 0.00 H new ATOM 239 N LYS A 21 -8.400 -1.076 -6.060 1.00 0.00 N ATOM 240 CA LYS A 21 -9.571 -0.544 -5.312 1.00 0.00 C ATOM 241 C LYS A 21 -10.699 -1.574 -5.279 1.00 0.00 C ATOM 242 O LYS A 21 -11.216 -1.976 -6.302 1.00 0.00 O ATOM 243 CB LYS A 21 -9.999 0.699 -6.091 1.00 0.00 C ATOM 244 CG LYS A 21 -9.389 1.943 -5.442 1.00 0.00 C ATOM 245 CD LYS A 21 -8.036 2.244 -6.090 1.00 0.00 C ATOM 246 CE LYS A 21 -8.009 3.698 -6.564 1.00 0.00 C ATOM 247 NZ LYS A 21 -8.491 3.649 -7.973 1.00 0.00 N ATOM 0 H LYS A 21 -8.491 -1.067 -7.076 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.329 -0.315 -4.274 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.674 0.621 -7.129 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.086 0.778 -6.102 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.059 2.794 -5.561 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.264 1.784 -4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.232 2.068 -5.376 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.867 1.573 -6.932 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.652 4.327 -5.948 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.004 4.115 -6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.501 4.610 -8.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.856 3.049 -8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.453 3.254 -7.997 1.00 0.00 H new ATOM 261 N THR A 22 -11.089 -1.999 -4.109 1.00 0.00 N ATOM 262 CA THR A 22 -12.190 -2.998 -4.010 1.00 0.00 C ATOM 263 C THR A 22 -13.475 -2.409 -4.591 1.00 0.00 C ATOM 264 O THR A 22 -13.446 -1.545 -5.446 1.00 0.00 O ATOM 265 CB THR A 22 -12.358 -3.269 -2.513 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.859 -2.102 -1.877 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.010 -3.652 -1.898 1.00 0.00 C ATOM 0 H THR A 22 -10.693 -1.698 -3.218 1.00 0.00 H new ATOM 0 HA THR A 22 -11.970 -3.912 -4.562 1.00 0.00 H new ATOM 0 HB THR A 22 -13.059 -4.092 -2.372 1.00 0.00 H new ATOM 0 HG1 THR A 22 -13.815 -2.214 -1.695 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.137 -3.843 -0.833 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.630 -4.550 -2.385 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.301 -2.836 -2.038 1.00 0.00 H new ATOM 275 N SER A 23 -14.601 -2.870 -4.134 1.00 0.00 N ATOM 276 CA SER A 23 -15.894 -2.339 -4.655 1.00 0.00 C ATOM 277 C SER A 23 -16.177 -0.933 -4.102 1.00 0.00 C ATOM 278 O SER A 23 -17.169 -0.319 -4.440 1.00 0.00 O ATOM 279 CB SER A 23 -16.951 -3.328 -4.160 1.00 0.00 C ATOM 280 OG SER A 23 -17.009 -4.439 -5.042 1.00 0.00 O ATOM 0 H SER A 23 -14.686 -3.594 -3.420 1.00 0.00 H new ATOM 0 HA SER A 23 -15.885 -2.247 -5.741 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.707 -3.663 -3.152 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.924 -2.840 -4.107 1.00 0.00 H new ATOM 0 HG SER A 23 -17.685 -5.074 -4.725 1.00 0.00 H new ATOM 286 N SER A 24 -15.322 -0.415 -3.256 1.00 0.00 N ATOM 287 CA SER A 24 -15.567 0.948 -2.697 1.00 0.00 C ATOM 288 C SER A 24 -14.294 1.800 -2.780 1.00 0.00 C ATOM 289 O SER A 24 -14.012 2.598 -1.908 1.00 0.00 O ATOM 290 CB SER A 24 -15.957 0.712 -1.238 1.00 0.00 C ATOM 291 OG SER A 24 -17.282 0.203 -1.179 1.00 0.00 O ATOM 0 H SER A 24 -14.471 -0.874 -2.931 1.00 0.00 H new ATOM 0 HA SER A 24 -16.340 1.484 -3.248 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.265 0.009 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.889 1.644 -0.677 1.00 0.00 H new ATOM 0 HG SER A 24 -17.532 0.050 -0.244 1.00 0.00 H new ATOM 297 N GLY A 25 -13.526 1.635 -3.821 1.00 0.00 N ATOM 298 CA GLY A 25 -12.272 2.432 -3.964 1.00 0.00 C ATOM 299 C GLY A 25 -11.385 2.235 -2.733 1.00 0.00 C ATOM 300 O GLY A 25 -10.511 3.031 -2.459 1.00 0.00 O ATOM 0 H GLY A 25 -13.712 0.981 -4.582 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.736 2.124 -4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.514 3.488 -4.083 1.00 0.00 H new ATOM 304 N GLN A 26 -11.592 1.179 -1.994 1.00 0.00 N ATOM 305 CA GLN A 26 -10.743 0.943 -0.795 1.00 0.00 C ATOM 306 C GLN A 26 -9.314 0.644 -1.247 1.00 0.00 C ATOM 307 O GLN A 26 -8.890 -0.494 -1.299 1.00 0.00 O ATOM 308 CB GLN A 26 -11.359 -0.271 -0.100 1.00 0.00 C ATOM 309 CG GLN A 26 -12.837 0.005 0.190 1.00 0.00 C ATOM 310 CD GLN A 26 -13.058 0.054 1.704 1.00 0.00 C ATOM 311 OE1 GLN A 26 -13.601 -0.868 2.279 1.00 0.00 O ATOM 312 NE2 GLN A 26 -12.658 1.098 2.375 1.00 0.00 N ATOM 0 H GLN A 26 -12.308 0.474 -2.168 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.703 1.803 -0.126 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.260 -1.154 -0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.828 -0.481 0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.138 0.950 -0.263 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.458 -0.773 -0.254 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.202 1.871 1.891 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.801 1.141 3.384 1.00 0.00 H new ATOM 321 N ARG A 27 -8.576 1.660 -1.599 1.00 0.00 N ATOM 322 CA ARG A 27 -7.182 1.447 -2.079 1.00 0.00 C ATOM 323 C ARG A 27 -6.403 0.528 -1.144 1.00 0.00 C ATOM 324 O ARG A 27 -5.850 0.959 -0.151 1.00 0.00 O ATOM 325 CB ARG A 27 -6.540 2.831 -2.099 1.00 0.00 C ATOM 326 CG ARG A 27 -5.980 3.102 -3.493 1.00 0.00 C ATOM 327 CD ARG A 27 -4.832 4.106 -3.394 1.00 0.00 C ATOM 328 NE ARG A 27 -5.312 5.315 -4.127 1.00 0.00 N ATOM 329 CZ ARG A 27 -6.117 6.181 -3.553 1.00 0.00 C ATOM 330 NH1 ARG A 27 -6.526 6.014 -2.320 1.00 0.00 N ATOM 331 NH2 ARG A 27 -6.516 7.226 -4.225 1.00 0.00 N ATOM 0 H ARG A 27 -8.880 2.633 -1.575 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.178 0.971 -3.060 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.276 3.591 -1.835 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.744 2.887 -1.357 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.628 2.173 -3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.764 3.492 -4.142 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.601 4.340 -2.355 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.921 3.709 -3.841 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.010 5.471 -5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.220 5.200 -1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.151 6.698 -1.893 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.203 7.364 -5.186 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.141 7.904 -3.789 1.00 0.00 H new ATOM 345 N TYR A 28 -6.321 -0.728 -1.473 1.00 0.00 N ATOM 346 CA TYR A 28 -5.537 -1.656 -0.620 1.00 0.00 C ATOM 347 C TYR A 28 -4.302 -2.100 -1.393 1.00 0.00 C ATOM 348 O TYR A 28 -4.365 -2.384 -2.572 1.00 0.00 O ATOM 349 CB TYR A 28 -6.462 -2.830 -0.296 1.00 0.00 C ATOM 350 CG TYR A 28 -6.754 -3.660 -1.524 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.842 -3.340 -2.340 1.00 0.00 C ATOM 352 CD2 TYR A 28 -5.972 -4.783 -1.813 1.00 0.00 C ATOM 353 CE1 TYR A 28 -8.144 -4.134 -3.450 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.280 -5.583 -2.919 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.365 -5.258 -3.738 1.00 0.00 C ATOM 356 OH TYR A 28 -7.670 -6.047 -4.828 1.00 0.00 O ATOM 0 H TYR A 28 -6.761 -1.150 -2.291 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.194 -1.194 0.306 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.002 -3.457 0.467 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.396 -2.454 0.121 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.451 -2.477 -2.113 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.131 -5.033 -1.183 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.979 -3.879 -4.085 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.679 -6.452 -3.140 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.288 -5.566 -5.417 1.00 0.00 H new ATOM 366 N PHE A 29 -3.174 -2.124 -0.752 1.00 0.00 N ATOM 367 CA PHE A 29 -1.934 -2.506 -1.470 1.00 0.00 C ATOM 368 C PHE A 29 -1.710 -4.012 -1.424 1.00 0.00 C ATOM 369 O PHE A 29 -1.477 -4.600 -0.388 1.00 0.00 O ATOM 370 CB PHE A 29 -0.823 -1.742 -0.756 1.00 0.00 C ATOM 371 CG PHE A 29 -1.043 -0.266 -0.991 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.973 0.435 -0.214 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.332 0.397 -1.997 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.189 1.797 -0.442 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.550 1.759 -2.226 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.478 2.459 -1.448 1.00 0.00 C ATOM 0 H PHE A 29 -3.056 -1.896 0.235 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.976 -2.257 -2.530 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.834 -1.963 0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.153 -2.047 -1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.524 -0.077 0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.385 -0.143 -2.597 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.905 2.338 0.159 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.002 2.270 -3.003 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.646 3.511 -1.624 1.00 0.00 H new ATOM 386 N LYS A 30 -1.773 -4.631 -2.562 1.00 0.00 N ATOM 387 CA LYS A 30 -1.562 -6.092 -2.645 1.00 0.00 C ATOM 388 C LYS A 30 -0.089 -6.407 -2.429 1.00 0.00 C ATOM 389 O LYS A 30 0.788 -5.719 -2.917 1.00 0.00 O ATOM 390 CB LYS A 30 -1.986 -6.446 -4.060 1.00 0.00 C ATOM 391 CG LYS A 30 -3.474 -6.192 -4.217 1.00 0.00 C ATOM 392 CD LYS A 30 -4.153 -7.465 -4.734 1.00 0.00 C ATOM 393 CE LYS A 30 -5.078 -7.114 -5.901 1.00 0.00 C ATOM 394 NZ LYS A 30 -6.282 -7.970 -5.705 1.00 0.00 N ATOM 0 H LYS A 30 -1.966 -4.176 -3.454 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.120 -6.652 -1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.426 -5.849 -4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.760 -7.492 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.907 -5.897 -3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.643 -5.368 -4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.401 -8.185 -5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.723 -7.936 -3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.340 -6.056 -5.894 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.600 -7.317 -6.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.625 -8.303 -6.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.034 -8.788 -5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.028 -7.417 -5.237 1.00 0.00 H new ATOM 408 N ASN A 31 0.185 -7.438 -1.699 1.00 0.00 N ATOM 409 CA ASN A 31 1.601 -7.805 -1.435 1.00 0.00 C ATOM 410 C ASN A 31 1.954 -9.108 -2.145 1.00 0.00 C ATOM 411 O ASN A 31 1.528 -10.173 -1.739 1.00 0.00 O ATOM 412 CB ASN A 31 1.677 -7.993 0.080 1.00 0.00 C ATOM 413 CG ASN A 31 3.137 -7.946 0.529 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.990 -7.467 -0.191 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.464 -8.427 1.697 1.00 0.00 N ATOM 0 H ASN A 31 -0.510 -8.049 -1.269 1.00 0.00 H new ATOM 0 HA ASN A 31 2.297 -7.048 -1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.106 -7.212 0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.230 -8.946 0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.436 -8.401 2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.748 -8.829 2.302 1.00 0.00 H new ATOM 422 N HIS A 32 2.746 -9.050 -3.186 1.00 0.00 N ATOM 423 CA HIS A 32 3.122 -10.314 -3.874 1.00 0.00 C ATOM 424 C HIS A 32 4.369 -10.906 -3.207 1.00 0.00 C ATOM 425 O HIS A 32 4.925 -11.883 -3.668 1.00 0.00 O ATOM 426 CB HIS A 32 3.392 -9.933 -5.330 1.00 0.00 C ATOM 427 CG HIS A 32 2.171 -9.268 -5.905 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.069 -9.992 -6.336 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.859 -7.949 -6.117 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.153 -9.110 -6.780 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.584 -7.852 -6.669 1.00 0.00 N ATOM 0 H HIS A 32 3.141 -8.196 -3.581 1.00 0.00 H new ATOM 0 HA HIS A 32 2.340 -11.071 -3.816 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.248 -9.261 -5.389 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.643 -10.821 -5.910 1.00 0.00 H new ATOM 0 HD1 HIS A 32 0.970 -11.007 -6.320 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.504 -7.113 -5.890 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.812 -9.387 -7.177 1.00 0.00 H new ATOM 439 N ILE A 33 4.787 -10.346 -2.097 1.00 0.00 N ATOM 440 CA ILE A 33 5.963 -10.907 -1.377 1.00 0.00 C ATOM 441 C ILE A 33 5.440 -11.995 -0.459 1.00 0.00 C ATOM 442 O ILE A 33 5.780 -13.156 -0.573 1.00 0.00 O ATOM 443 CB ILE A 33 6.559 -9.785 -0.515 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.544 -8.435 -1.234 1.00 0.00 C ATOM 445 CG2 ILE A 33 8.006 -10.139 -0.168 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.047 -7.379 -0.256 1.00 0.00 C ATOM 0 H ILE A 33 4.363 -9.526 -1.663 1.00 0.00 H new ATOM 0 HA ILE A 33 6.713 -11.299 -2.063 1.00 0.00 H new ATOM 0 HB ILE A 33 5.947 -9.696 0.383 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.178 -8.467 -2.120 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.536 -8.193 -1.572 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.437 -9.347 0.444 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.028 -11.078 0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.585 -10.244 -1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.047 -6.403 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.393 -7.350 0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.060 -7.628 0.059 1.00 0.00 H new ATOM 458 N ASP A 34 4.580 -11.610 0.441 1.00 0.00 N ATOM 459 CA ASP A 34 3.978 -12.591 1.368 1.00 0.00 C ATOM 460 C ASP A 34 2.599 -13.019 0.837 1.00 0.00 C ATOM 461 O ASP A 34 1.881 -13.761 1.478 1.00 0.00 O ATOM 462 CB ASP A 34 3.839 -11.849 2.698 1.00 0.00 C ATOM 463 CG ASP A 34 3.952 -12.846 3.852 1.00 0.00 C ATOM 464 OD1 ASP A 34 2.947 -13.448 4.190 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.043 -12.991 4.379 1.00 0.00 O ATOM 0 H ASP A 34 4.269 -10.647 0.571 1.00 0.00 H new ATOM 0 HA ASP A 34 4.579 -13.494 1.475 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.614 -11.087 2.784 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.879 -11.334 2.741 1.00 0.00 H new ATOM 470 N GLN A 35 2.222 -12.549 -0.333 1.00 0.00 N ATOM 471 CA GLN A 35 0.895 -12.915 -0.914 1.00 0.00 C ATOM 472 C GLN A 35 -0.237 -12.482 0.023 1.00 0.00 C ATOM 473 O GLN A 35 -0.867 -13.298 0.663 1.00 0.00 O ATOM 474 CB GLN A 35 0.920 -14.438 -1.059 1.00 0.00 C ATOM 475 CG GLN A 35 0.362 -14.828 -2.429 1.00 0.00 C ATOM 476 CD GLN A 35 0.506 -16.339 -2.627 1.00 0.00 C ATOM 477 OE1 GLN A 35 1.069 -17.021 -1.794 1.00 0.00 O ATOM 478 NE2 GLN A 35 0.019 -16.893 -3.703 1.00 0.00 N ATOM 0 H GLN A 35 2.784 -11.924 -0.910 1.00 0.00 H new ATOM 0 HA GLN A 35 0.720 -12.421 -1.870 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.940 -14.808 -0.951 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.328 -14.899 -0.268 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.686 -14.539 -2.502 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.895 -14.295 -3.216 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.454 -16.320 -4.402 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.111 -17.899 -3.845 1.00 0.00 H new ATOM 487 N THR A 36 -0.504 -11.202 0.107 1.00 0.00 N ATOM 488 CA THR A 36 -1.602 -10.730 1.007 1.00 0.00 C ATOM 489 C THR A 36 -1.979 -9.275 0.695 1.00 0.00 C ATOM 490 O THR A 36 -1.131 -8.444 0.435 1.00 0.00 O ATOM 491 CB THR A 36 -1.039 -10.837 2.430 1.00 0.00 C ATOM 492 OG1 THR A 36 0.376 -10.706 2.398 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.414 -12.192 3.030 1.00 0.00 C ATOM 0 H THR A 36 -0.013 -10.468 -0.404 1.00 0.00 H new ATOM 0 HA THR A 36 -2.506 -11.325 0.877 1.00 0.00 H new ATOM 0 HB THR A 36 -1.460 -10.040 3.043 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.731 -10.773 3.309 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.013 -12.266 4.041 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.499 -12.288 3.062 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.997 -12.990 2.415 1.00 0.00 H new ATOM 501 N THR A 37 -3.249 -8.965 0.730 1.00 0.00 N ATOM 502 CA THR A 37 -3.698 -7.567 0.448 1.00 0.00 C ATOM 503 C THR A 37 -3.769 -6.776 1.761 1.00 0.00 C ATOM 504 O THR A 37 -4.308 -7.245 2.743 1.00 0.00 O ATOM 505 CB THR A 37 -5.094 -7.717 -0.173 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.986 -8.244 0.797 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.027 -8.665 -1.372 1.00 0.00 C ATOM 0 H THR A 37 -3.999 -9.623 0.943 1.00 0.00 H new ATOM 0 HA THR A 37 -3.019 -7.031 -0.215 1.00 0.00 H new ATOM 0 HB THR A 37 -5.449 -6.741 -0.505 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.768 -8.628 0.348 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.020 -8.769 -1.810 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.342 -8.261 -2.117 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.671 -9.642 -1.044 1.00 0.00 H new ATOM 515 N THR A 38 -3.225 -5.586 1.795 1.00 0.00 N ATOM 516 CA THR A 38 -3.267 -4.793 3.063 1.00 0.00 C ATOM 517 C THR A 38 -3.850 -3.393 2.822 1.00 0.00 C ATOM 518 O THR A 38 -3.972 -2.940 1.700 1.00 0.00 O ATOM 519 CB THR A 38 -1.807 -4.714 3.541 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.782 -4.289 4.896 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.007 -3.722 2.685 1.00 0.00 C ATOM 0 H THR A 38 -2.758 -5.132 1.010 1.00 0.00 H new ATOM 0 HA THR A 38 -3.910 -5.259 3.810 1.00 0.00 H new ATOM 0 HB THR A 38 -1.354 -5.701 3.446 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.854 -4.239 5.206 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.023 -3.682 3.041 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.019 -4.047 1.645 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.456 -2.732 2.761 1.00 0.00 H new ATOM 529 N TRP A 39 -4.207 -2.710 3.877 1.00 0.00 N ATOM 530 CA TRP A 39 -4.780 -1.346 3.734 1.00 0.00 C ATOM 531 C TRP A 39 -3.663 -0.302 3.652 1.00 0.00 C ATOM 532 O TRP A 39 -3.430 0.294 2.620 1.00 0.00 O ATOM 533 CB TRP A 39 -5.611 -1.134 5.001 1.00 0.00 C ATOM 534 CG TRP A 39 -6.852 -1.964 4.934 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.285 -2.798 5.910 1.00 0.00 C ATOM 536 CD2 TRP A 39 -7.827 -2.055 3.857 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.465 -3.391 5.498 1.00 0.00 N ATOM 538 CE2 TRP A 39 -8.839 -2.966 4.240 1.00 0.00 C ATOM 539 CE3 TRP A 39 -7.929 -1.441 2.597 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -9.916 -3.256 3.402 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.011 -1.733 1.751 1.00 0.00 C ATOM 542 CH2 TRP A 39 -10.002 -2.639 2.153 1.00 0.00 C ATOM 0 H TRP A 39 -4.124 -3.044 4.837 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.376 -1.245 2.827 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.027 -1.406 5.880 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -5.872 -0.081 5.105 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.790 -2.971 6.854 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.994 -4.061 6.056 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.171 -0.741 2.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.678 -3.953 3.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.080 -1.256 0.784 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -10.831 -2.859 1.497 1.00 0.00 H new ATOM 553 N GLN A 40 -2.973 -0.073 4.739 1.00 0.00 N ATOM 554 CA GLN A 40 -1.873 0.939 4.733 1.00 0.00 C ATOM 555 C GLN A 40 -0.941 0.715 3.539 1.00 0.00 C ATOM 556 O GLN A 40 -0.623 -0.404 3.186 1.00 0.00 O ATOM 557 CB GLN A 40 -1.123 0.712 6.046 1.00 0.00 C ATOM 558 CG GLN A 40 -1.869 1.409 7.186 1.00 0.00 C ATOM 559 CD GLN A 40 -1.198 1.069 8.518 1.00 0.00 C ATOM 560 OE1 GLN A 40 -0.280 1.744 8.939 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.620 0.042 9.203 1.00 0.00 N ATOM 0 H GLN A 40 -3.123 -0.543 5.632 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.253 1.957 4.646 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.040 -0.356 6.250 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.108 1.102 5.970 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.867 2.488 7.030 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.912 1.091 7.200 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.391 -0.525 8.850 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.179 -0.194 10.092 1.00 0.00 H new ATOM 570 N ASP A 41 -0.501 1.772 2.914 1.00 0.00 N ATOM 571 CA ASP A 41 0.409 1.621 1.742 1.00 0.00 C ATOM 572 C ASP A 41 1.831 1.289 2.216 1.00 0.00 C ATOM 573 O ASP A 41 2.292 1.828 3.201 1.00 0.00 O ATOM 574 CB ASP A 41 0.378 2.979 1.038 1.00 0.00 C ATOM 575 CG ASP A 41 0.946 4.056 1.968 1.00 0.00 C ATOM 576 OD1 ASP A 41 0.636 4.018 3.147 1.00 0.00 O ATOM 577 OD2 ASP A 41 1.680 4.901 1.482 1.00 0.00 O ATOM 0 H ASP A 41 -0.732 2.734 3.163 1.00 0.00 H new ATOM 0 HA ASP A 41 0.100 0.813 1.079 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.960 2.936 0.118 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.645 3.230 0.757 1.00 0.00 H new ATOM 582 N PRO A 42 2.485 0.407 1.497 1.00 0.00 N ATOM 583 CA PRO A 42 3.868 0.015 1.864 1.00 0.00 C ATOM 584 C PRO A 42 4.844 1.152 1.553 1.00 0.00 C ATOM 585 O PRO A 42 5.754 1.005 0.761 1.00 0.00 O ATOM 586 CB PRO A 42 4.143 -1.201 0.984 1.00 0.00 C ATOM 587 CG PRO A 42 3.229 -1.045 -0.189 1.00 0.00 C ATOM 588 CD PRO A 42 2.014 -0.297 0.294 1.00 0.00 C ATOM 0 HA PRO A 42 3.986 -0.202 2.926 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.186 -1.233 0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.943 -2.129 1.520 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.723 -0.499 -0.993 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.948 -2.019 -0.591 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.649 0.401 -0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.193 -0.976 0.524 1.00 0.00 H new ATOM 596 N ARG A 43 4.664 2.287 2.170 1.00 0.00 N ATOM 597 CA ARG A 43 5.583 3.433 1.910 1.00 0.00 C ATOM 598 C ARG A 43 5.243 4.605 2.835 1.00 0.00 C ATOM 599 O ARG A 43 5.883 4.815 3.846 1.00 0.00 O ATOM 600 CB ARG A 43 5.337 3.815 0.450 1.00 0.00 C ATOM 601 CG ARG A 43 6.492 3.303 -0.413 1.00 0.00 C ATOM 602 CD ARG A 43 7.103 4.471 -1.191 1.00 0.00 C ATOM 603 NE ARG A 43 7.985 5.166 -0.206 1.00 0.00 N ATOM 604 CZ ARG A 43 8.713 6.198 -0.563 1.00 0.00 C ATOM 605 NH1 ARG A 43 8.687 6.649 -1.794 1.00 0.00 N ATOM 606 NH2 ARG A 43 9.473 6.784 0.320 1.00 0.00 N ATOM 0 H ARG A 43 3.920 2.471 2.843 1.00 0.00 H new ATOM 0 HA ARG A 43 6.626 3.175 2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.395 3.389 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.251 4.897 0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.250 2.834 0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.134 2.540 -1.104 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.672 4.119 -2.051 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.331 5.140 -1.571 1.00 0.00 H new ATOM 0 HE ARG A 43 8.022 4.834 0.758 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.095 6.197 -2.490 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.259 7.452 -2.055 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.499 6.440 1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.042 7.587 0.051 1.00 0.00 H new ATOM 620 N LYS A 44 4.241 5.368 2.497 1.00 0.00 N ATOM 621 CA LYS A 44 3.861 6.525 3.359 1.00 0.00 C ATOM 622 C LYS A 44 3.468 6.038 4.757 1.00 0.00 C ATOM 623 O LYS A 44 3.558 6.765 5.726 1.00 0.00 O ATOM 624 CB LYS A 44 2.663 7.165 2.657 1.00 0.00 C ATOM 625 CG LYS A 44 2.539 8.627 3.091 1.00 0.00 C ATOM 626 CD LYS A 44 2.572 9.529 1.856 1.00 0.00 C ATOM 627 CE LYS A 44 4.023 9.745 1.420 1.00 0.00 C ATOM 628 NZ LYS A 44 3.931 10.577 0.187 1.00 0.00 N ATOM 0 H LYS A 44 3.669 5.242 1.662 1.00 0.00 H new ATOM 0 HA LYS A 44 4.682 7.230 3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.787 7.105 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.751 6.622 2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.609 8.777 3.640 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.354 8.887 3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.001 9.075 1.046 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.102 10.487 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.598 10.250 2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.521 8.796 1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.887 10.769 -0.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.384 10.067 -0.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.458 11.476 0.409 1.00 0.00 H new ATOM 642 N ALA A 45 3.034 4.812 4.867 1.00 0.00 N ATOM 643 CA ALA A 45 2.636 4.280 6.201 1.00 0.00 C ATOM 644 C ALA A 45 3.599 3.172 6.637 1.00 0.00 C ATOM 645 O ALA A 45 3.203 2.048 6.871 1.00 0.00 O ATOM 646 CB ALA A 45 1.229 3.718 6.000 1.00 0.00 C ATOM 0 H ALA A 45 2.938 4.156 4.092 1.00 0.00 H new ATOM 0 HA ALA A 45 2.662 5.047 6.976 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.864 3.306 6.941 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.563 4.515 5.670 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.256 2.932 5.246 1.00 0.00 H new ATOM 772 N PRO P 54 -9.406 -6.759 4.825 1.00 0.00 N ATOM 773 CA PRO P 54 -8.905 -6.533 3.445 1.00 0.00 C ATOM 774 C PRO P 54 -9.623 -7.457 2.450 1.00 0.00 C ATOM 775 O PRO P 54 -10.225 -8.436 2.842 1.00 0.00 O ATOM 776 CB PRO P 54 -7.421 -6.876 3.541 1.00 0.00 C ATOM 777 CG PRO P 54 -7.319 -7.805 4.705 1.00 0.00 C ATOM 778 CD PRO P 54 -8.388 -7.387 5.681 1.00 0.00 C ATOM 0 HA PRO P 54 -9.079 -5.518 3.088 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.064 -7.348 2.626 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -6.817 -5.982 3.695 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.464 -8.838 4.390 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.331 -7.746 5.163 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.792 -8.241 6.225 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.002 -6.689 6.424 1.00 0.00 H new ATOM 786 N PRO P 55 -9.535 -7.111 1.187 1.00 0.00 N ATOM 787 CA PRO P 55 -10.190 -7.925 0.131 1.00 0.00 C ATOM 788 C PRO P 55 -9.447 -9.253 -0.062 1.00 0.00 C ATOM 789 O PRO P 55 -8.374 -9.442 0.476 1.00 0.00 O ATOM 790 CB PRO P 55 -10.079 -7.050 -1.116 1.00 0.00 C ATOM 791 CG PRO P 55 -8.906 -6.161 -0.864 1.00 0.00 C ATOM 792 CD PRO P 55 -8.829 -5.949 0.626 1.00 0.00 C ATOM 0 HA PRO P 55 -11.220 -8.188 0.370 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.930 -7.655 -2.010 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.988 -6.469 -1.272 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -7.989 -6.617 -1.237 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.024 -5.210 -1.384 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -7.796 -5.905 0.970 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.303 -5.013 0.921 1.00 0.00 H new ATOM 800 N PRO P 56 -10.042 -10.135 -0.830 1.00 0.00 N ATOM 801 CA PRO P 56 -9.415 -11.454 -1.090 1.00 0.00 C ATOM 802 C PRO P 56 -8.204 -11.292 -2.010 1.00 0.00 C ATOM 803 O PRO P 56 -8.241 -10.554 -2.975 1.00 0.00 O ATOM 804 CB PRO P 56 -10.522 -12.250 -1.777 1.00 0.00 C ATOM 805 CG PRO P 56 -11.413 -11.220 -2.393 1.00 0.00 C ATOM 806 CD PRO P 56 -11.334 -9.993 -1.521 1.00 0.00 C ATOM 0 HA PRO P 56 -9.048 -11.942 -0.187 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -10.115 -12.922 -2.532 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -11.067 -12.867 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -11.094 -10.992 -3.410 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.439 -11.584 -2.455 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.373 -9.079 -2.113 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.163 -9.950 -0.814 1.00 0.00 H new ATOM 814 N TYR P 57 -7.130 -11.971 -1.719 1.00 0.00 N ATOM 815 CA TYR P 57 -5.918 -11.848 -2.579 1.00 0.00 C ATOM 816 C TYR P 57 -6.063 -12.705 -3.839 1.00 0.00 C ATOM 817 O TYR P 57 -6.856 -13.625 -3.888 1.00 0.00 O ATOM 818 CB TYR P 57 -4.763 -12.354 -1.715 1.00 0.00 C ATOM 819 CG TYR P 57 -3.455 -11.989 -2.372 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.931 -12.797 -3.388 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.770 -10.839 -1.968 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.720 -12.453 -3.999 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.558 -10.495 -2.578 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.033 -11.303 -3.594 1.00 0.00 C ATOM 825 OH TYR P 57 0.160 -10.964 -4.194 1.00 0.00 O ATOM 0 H TYR P 57 -7.038 -12.605 -0.925 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.758 -10.823 -2.915 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.818 -11.915 -0.719 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.832 -13.435 -1.591 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.461 -13.685 -3.700 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -3.176 -10.216 -1.185 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.315 -13.075 -4.783 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -1.028 -9.607 -2.265 1.00 0.00 H new ATOM 0 HH TYR P 57 -0.018 -10.526 -5.053 1.00 0.00 H new ATOM 835 N THR P 58 -5.301 -12.408 -4.855 1.00 0.00 N ATOM 836 CA THR P 58 -5.390 -13.202 -6.114 1.00 0.00 C ATOM 837 C THR P 58 -4.188 -12.896 -7.012 1.00 0.00 C ATOM 838 O THR P 58 -3.111 -12.589 -6.539 1.00 0.00 O ATOM 839 CB THR P 58 -6.691 -12.746 -6.779 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.837 -13.405 -8.029 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.651 -11.233 -6.998 1.00 0.00 C ATOM 0 H THR P 58 -4.620 -11.649 -4.868 1.00 0.00 H new ATOM 0 HA THR P 58 -5.384 -14.276 -5.930 1.00 0.00 H new ATOM 0 HB THR P 58 -7.536 -12.994 -6.136 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.670 -13.116 -8.456 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.578 -10.909 -7.472 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.539 -10.729 -6.038 1.00 0.00 H new ATOM 0 HG23 THR P 58 -5.808 -10.981 -7.641 1.00 0.00 H new