USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 333 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot -167:sc= 1.34 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.517 K(o=-0.52,f=-6.6!) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 170:sc= -0.434 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -69:sc= 1.01 USER MOD Single : A 42 SER OG : rot -15:sc= 0.112 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -8.5! C(o=-8.5!,f=-8.2!) USER MOD Single : A 54 THR OG1 : rot -4:sc= 0.978 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -4.778 -6.045 -6.347 1.00 0.00 N ATOM 48 CA ALA A 4 -5.858 -5.081 -6.181 1.00 0.00 C ATOM 49 C ALA A 4 -6.974 -5.654 -5.328 1.00 0.00 C ATOM 50 O ALA A 4 -7.799 -6.435 -5.801 1.00 0.00 O ATOM 51 CB ALA A 4 -6.399 -4.645 -7.535 1.00 0.00 C ATOM 0 HA ALA A 4 -5.452 -4.208 -5.669 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.205 -3.925 -7.390 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.600 -4.183 -8.115 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.781 -5.514 -8.071 1.00 0.00 H new ATOM 57 N TYR A 5 -6.971 -5.295 -4.062 1.00 0.00 N ATOM 58 CA TYR A 5 -7.990 -5.750 -3.137 1.00 0.00 C ATOM 59 C TYR A 5 -8.612 -4.580 -2.387 1.00 0.00 C ATOM 60 O TYR A 5 -7.903 -3.695 -1.898 1.00 0.00 O ATOM 61 CB TYR A 5 -7.417 -6.769 -2.139 1.00 0.00 C ATOM 62 CG TYR A 5 -8.405 -7.212 -1.075 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.429 -8.097 -1.373 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.307 -6.740 0.231 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.327 -8.504 -0.403 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.203 -7.142 1.205 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.209 -8.026 0.882 1.00 0.00 C ATOM 68 OH TYR A 5 -11.100 -8.436 1.850 1.00 0.00 O ATOM 0 H TYR A 5 -6.268 -4.684 -3.646 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.768 -6.239 -3.724 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.072 -7.645 -2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.544 -6.334 -1.652 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.527 -8.475 -2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.518 -6.048 0.488 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.118 -9.195 -0.653 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.114 -6.765 2.213 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.877 -8.007 2.702 1.00 0.00 H new ATOM 78 N TYR A 6 -9.924 -4.564 -2.322 1.00 0.00 N ATOM 79 CA TYR A 6 -10.615 -3.572 -1.546 1.00 0.00 C ATOM 80 C TYR A 6 -11.721 -4.235 -0.748 1.00 0.00 C ATOM 81 O TYR A 6 -12.592 -4.912 -1.302 1.00 0.00 O ATOM 82 CB TYR A 6 -11.151 -2.419 -2.421 1.00 0.00 C ATOM 83 CG TYR A 6 -12.215 -2.801 -3.424 1.00 0.00 C ATOM 84 CD1 TYR A 6 -13.559 -2.619 -3.132 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.880 -3.327 -4.658 1.00 0.00 C ATOM 86 CE1 TYR A 6 -14.538 -2.948 -4.041 1.00 0.00 C ATOM 87 CE2 TYR A 6 -12.854 -3.662 -5.572 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.182 -3.469 -5.257 1.00 0.00 C ATOM 89 OH TYR A 6 -15.155 -3.796 -6.169 1.00 0.00 O ATOM 0 H TYR A 6 -10.531 -5.230 -2.800 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.905 -3.118 -0.854 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.555 -1.647 -1.766 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.313 -1.975 -2.958 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -13.842 -2.211 -2.173 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -10.840 -3.477 -4.908 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -15.579 -2.797 -3.798 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.579 -4.074 -6.532 1.00 0.00 H new ATOM 0 HH TYR A 6 -14.763 -4.337 -6.886 1.00 0.00 H new ATOM 99 N ASP A 7 -11.654 -4.072 0.543 1.00 0.00 N ATOM 100 CA ASP A 7 -12.617 -4.660 1.453 1.00 0.00 C ATOM 101 C ASP A 7 -13.833 -3.738 1.620 1.00 0.00 C ATOM 102 O ASP A 7 -13.702 -2.553 1.923 1.00 0.00 O ATOM 103 CB ASP A 7 -11.919 -4.986 2.785 1.00 0.00 C ATOM 104 CG ASP A 7 -12.841 -5.348 3.918 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.857 -6.037 3.685 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.526 -4.970 5.079 1.00 0.00 O ATOM 0 H ASP A 7 -10.927 -3.525 1.005 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.001 -5.595 1.045 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.227 -5.813 2.622 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.322 -4.125 3.084 1.00 0.00 H new ATOM 111 N ILE A 8 -15.010 -4.290 1.391 1.00 0.00 N ATOM 112 CA ILE A 8 -16.238 -3.506 1.367 1.00 0.00 C ATOM 113 C ILE A 8 -17.055 -3.642 2.639 1.00 0.00 C ATOM 114 O ILE A 8 -16.962 -4.637 3.360 1.00 0.00 O ATOM 115 CB ILE A 8 -17.135 -3.912 0.177 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.524 -5.395 0.286 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.425 -3.639 -1.135 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.530 -5.851 -0.745 1.00 0.00 C ATOM 0 H ILE A 8 -15.145 -5.286 1.217 1.00 0.00 H new ATOM 0 HA ILE A 8 -15.916 -2.469 1.269 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.046 -3.314 0.204 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.624 -6.003 0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.931 -5.580 1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.069 -3.930 -1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.195 -2.576 -1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.500 -4.214 -1.175 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.749 -6.909 -0.597 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.448 -5.272 -0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.120 -5.702 -1.744 1.00 0.00 H new ATOM 130 N VAL A 9 -17.848 -2.620 2.909 1.00 0.00 N ATOM 131 CA VAL A 9 -18.773 -2.626 4.025 1.00 0.00 C ATOM 132 C VAL A 9 -20.184 -2.362 3.498 1.00 0.00 C ATOM 133 O VAL A 9 -20.405 -1.417 2.733 1.00 0.00 O ATOM 134 CB VAL A 9 -18.398 -1.570 5.108 1.00 0.00 C ATOM 135 CG1 VAL A 9 -17.091 -1.943 5.786 1.00 0.00 C ATOM 136 CG2 VAL A 9 -18.295 -0.171 4.507 1.00 0.00 C ATOM 0 H VAL A 9 -17.867 -1.762 2.358 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.723 -3.603 4.505 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.194 -1.562 5.852 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -16.845 -1.194 6.539 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -17.194 -2.918 6.263 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -16.295 -1.985 5.043 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -18.032 0.542 5.288 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -17.526 -0.163 3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -19.253 0.108 4.068 1.00 0.00 H new ATOM 146 N GLY A 10 -21.129 -3.197 3.876 1.00 0.00 N ATOM 147 CA GLY A 10 -22.460 -3.046 3.346 1.00 0.00 C ATOM 148 C GLY A 10 -23.532 -2.906 4.397 1.00 0.00 C ATOM 149 O GLY A 10 -23.788 -3.830 5.172 1.00 0.00 O ATOM 0 H GLY A 10 -21.003 -3.968 4.532 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.484 -2.169 2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.690 -3.909 2.721 1.00 0.00 H new ATOM 153 N SER A 11 -24.155 -1.755 4.428 1.00 0.00 N ATOM 154 CA SER A 11 -25.273 -1.507 5.302 1.00 0.00 C ATOM 155 C SER A 11 -26.450 -1.044 4.451 1.00 0.00 C ATOM 156 O SER A 11 -26.254 -0.408 3.415 1.00 0.00 O ATOM 157 CB SER A 11 -24.916 -0.451 6.359 1.00 0.00 C ATOM 158 OG SER A 11 -23.788 -0.854 7.131 1.00 0.00 O ATOM 0 H SER A 11 -23.899 -0.959 3.844 1.00 0.00 H new ATOM 0 HA SER A 11 -25.537 -2.421 5.834 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.704 0.500 5.870 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.770 -0.288 7.016 1.00 0.00 H new ATOM 0 HG SER A 11 -23.582 -0.163 7.795 1.00 0.00 H new ATOM 164 N ASP A 12 -27.656 -1.356 4.875 1.00 0.00 N ATOM 165 CA ASP A 12 -28.852 -1.018 4.099 1.00 0.00 C ATOM 166 C ASP A 12 -29.155 0.473 4.115 1.00 0.00 C ATOM 167 O ASP A 12 -30.024 0.941 3.388 1.00 0.00 O ATOM 168 CB ASP A 12 -30.058 -1.790 4.600 1.00 0.00 C ATOM 169 CG ASP A 12 -30.507 -1.344 5.980 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.711 -1.470 6.935 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.656 -0.877 6.118 1.00 0.00 O ATOM 0 H ASP A 12 -27.845 -1.843 5.751 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.641 -1.303 3.068 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.881 -1.666 3.897 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.819 -2.853 4.626 1.00 0.00 H new ATOM 176 N ASN A 13 -28.466 1.209 4.945 1.00 0.00 N ATOM 177 CA ASN A 13 -28.654 2.644 4.985 1.00 0.00 C ATOM 178 C ASN A 13 -27.420 3.377 4.521 1.00 0.00 C ATOM 179 O ASN A 13 -27.507 4.471 3.960 1.00 0.00 O ATOM 180 CB ASN A 13 -29.067 3.118 6.375 1.00 0.00 C ATOM 181 CG ASN A 13 -28.189 2.584 7.507 1.00 0.00 C ATOM 182 OD1 ASN A 13 -27.003 2.295 7.326 1.00 0.00 O ATOM 183 ND2 ASN A 13 -28.768 2.458 8.682 1.00 0.00 N ATOM 0 H ASN A 13 -27.773 0.847 5.600 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.465 2.877 4.295 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -29.045 4.208 6.396 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -30.098 2.817 6.558 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -28.234 2.112 9.479 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.751 2.706 8.796 1.00 0.00 H new ATOM 190 N ARG A 14 -26.276 2.771 4.731 1.00 0.00 N ATOM 191 CA ARG A 14 -25.039 3.385 4.365 1.00 0.00 C ATOM 192 C ARG A 14 -24.166 2.368 3.688 1.00 0.00 C ATOM 193 O ARG A 14 -23.851 1.329 4.255 1.00 0.00 O ATOM 194 CB ARG A 14 -24.344 3.914 5.596 1.00 0.00 C ATOM 195 CG ARG A 14 -23.274 4.923 5.290 1.00 0.00 C ATOM 196 CD ARG A 14 -22.605 5.387 6.549 1.00 0.00 C ATOM 197 NE ARG A 14 -21.864 6.611 6.329 1.00 0.00 N ATOM 198 CZ ARG A 14 -20.745 6.943 6.939 1.00 0.00 C ATOM 199 NH1 ARG A 14 -20.090 6.060 7.684 1.00 0.00 N ATOM 200 NH2 ARG A 14 -20.266 8.161 6.786 1.00 0.00 N ATOM 0 H ARG A 14 -26.184 1.848 5.156 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.232 4.214 3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -25.084 4.369 6.255 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.902 3.080 6.141 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.535 4.484 4.620 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.710 5.775 4.769 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -23.354 5.547 7.324 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -21.931 4.611 6.913 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.239 7.270 5.646 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.453 5.112 7.789 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.224 6.329 8.151 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.761 8.834 6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -19.400 8.431 7.253 1.00 0.00 H new ATOM 214 N TRP A 15 -23.779 2.659 2.500 1.00 0.00 N ATOM 215 CA TRP A 15 -22.981 1.757 1.731 1.00 0.00 C ATOM 216 C TRP A 15 -21.690 2.449 1.296 1.00 0.00 C ATOM 217 O TRP A 15 -21.722 3.554 0.751 1.00 0.00 O ATOM 218 CB TRP A 15 -23.816 1.273 0.551 1.00 0.00 C ATOM 219 CG TRP A 15 -23.036 0.488 -0.465 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.762 -0.849 -0.446 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.427 1.005 -1.657 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.018 -1.192 -1.553 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.803 -0.071 -2.309 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.354 2.277 -2.233 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.113 0.087 -3.504 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.670 2.430 -3.420 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.058 1.341 -4.045 1.00 0.00 C ATOM 0 H TRP A 15 -24.005 3.533 2.025 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.685 0.889 2.320 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.632 0.655 0.925 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -24.268 2.135 0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.081 -1.536 0.323 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -21.682 -2.129 -1.774 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.825 3.124 -1.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.636 -0.752 -3.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -21.606 3.408 -3.874 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.530 1.493 -4.975 1.00 0.00 H new ATOM 238 N GLY A 16 -20.555 1.803 1.543 1.00 0.00 N ATOM 239 CA GLY A 16 -19.291 2.428 1.243 1.00 0.00 C ATOM 240 C GLY A 16 -18.239 1.471 0.716 1.00 0.00 C ATOM 241 O GLY A 16 -18.202 0.296 1.094 1.00 0.00 O ATOM 0 H GLY A 16 -20.493 0.866 1.942 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.452 3.215 0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.912 2.908 2.145 1.00 0.00 H new ATOM 245 N ILE A 17 -17.386 1.982 -0.163 1.00 0.00 N ATOM 246 CA ILE A 17 -16.284 1.207 -0.720 1.00 0.00 C ATOM 247 C ILE A 17 -14.977 1.628 -0.061 1.00 0.00 C ATOM 248 O ILE A 17 -14.555 2.780 -0.172 1.00 0.00 O ATOM 249 CB ILE A 17 -16.181 1.379 -2.264 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.494 0.932 -2.937 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.001 0.587 -2.819 1.00 0.00 C ATOM 252 CD1 ILE A 17 -17.851 -0.525 -2.676 1.00 0.00 C ATOM 0 H ILE A 17 -17.438 2.940 -0.509 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.477 0.154 -0.517 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.015 2.434 -2.483 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.307 1.565 -2.583 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.413 1.090 -4.012 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.948 0.722 -3.899 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.077 0.943 -2.363 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.133 -0.471 -2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -18.786 -0.767 -3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -17.057 -1.168 -3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.966 -0.685 -1.604 1.00 0.00 H new ATOM 264 N ARG A 18 -14.355 0.690 0.623 1.00 0.00 N ATOM 265 CA ARG A 18 -13.140 0.935 1.377 1.00 0.00 C ATOM 266 C ARG A 18 -11.935 0.259 0.708 1.00 0.00 C ATOM 267 O ARG A 18 -11.775 -0.959 0.766 1.00 0.00 O ATOM 268 CB ARG A 18 -13.364 0.394 2.791 1.00 0.00 C ATOM 269 CG ARG A 18 -12.123 0.101 3.605 1.00 0.00 C ATOM 270 CD ARG A 18 -12.438 -1.054 4.546 1.00 0.00 C ATOM 271 NE ARG A 18 -11.269 -1.798 5.012 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.459 -2.510 4.233 1.00 0.00 C ATOM 273 NH1 ARG A 18 -10.461 -2.352 2.915 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.672 -3.419 4.773 1.00 0.00 N ATOM 0 H ARG A 18 -14.681 -0.275 0.672 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.920 2.002 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.970 1.115 3.340 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.948 -0.523 2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.290 -0.157 2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.822 0.982 4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.972 -0.664 5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.113 -1.744 4.039 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.059 -1.769 6.010 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.091 -1.676 2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.833 -2.907 2.334 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.687 -3.572 5.781 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.048 -3.969 4.183 1.00 0.00 H new ATOM 288 N HIS A 19 -11.109 1.050 0.055 1.00 0.00 N ATOM 289 CA HIS A 19 -9.918 0.530 -0.604 1.00 0.00 C ATOM 290 C HIS A 19 -8.794 0.350 0.388 1.00 0.00 C ATOM 291 O HIS A 19 -8.481 1.266 1.145 1.00 0.00 O ATOM 292 CB HIS A 19 -9.486 1.458 -1.756 1.00 0.00 C ATOM 293 CG HIS A 19 -8.176 1.082 -2.413 1.00 0.00 C ATOM 294 ND1 HIS A 19 -8.067 0.106 -3.384 1.00 0.00 N ATOM 295 CD2 HIS A 19 -6.920 1.565 -2.232 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.811 0.003 -3.766 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.095 0.876 -3.083 1.00 0.00 N ATOM 0 H HIS A 19 -11.237 2.058 -0.036 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.159 -0.446 -1.025 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.269 1.462 -2.514 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.406 2.476 -1.374 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.626 2.346 -1.546 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.431 -0.680 -4.512 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.089 1.016 -3.174 1.00 0.00 H new ATOM 305 N ASP A 20 -8.190 -0.835 0.389 1.00 0.00 N ATOM 306 CA ASP A 20 -7.061 -1.090 1.256 1.00 0.00 C ATOM 307 C ASP A 20 -5.871 -0.314 0.743 1.00 0.00 C ATOM 308 O ASP A 20 -5.290 -0.666 -0.288 1.00 0.00 O ATOM 309 CB ASP A 20 -6.707 -2.590 1.308 1.00 0.00 C ATOM 310 CG ASP A 20 -7.790 -3.454 1.905 1.00 0.00 C ATOM 311 OD1 ASP A 20 -7.595 -3.966 3.031 1.00 0.00 O ATOM 312 OD2 ASP A 20 -8.842 -3.625 1.261 1.00 0.00 O ATOM 0 H ASP A 20 -8.466 -1.623 -0.198 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.325 -0.775 2.266 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.494 -2.938 0.297 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.793 -2.718 1.888 1.00 0.00 H new ATOM 388 N TYR A 27 -8.317 -12.570 0.570 1.00 0.00 N ATOM 389 CA TYR A 27 -9.669 -12.534 0.052 1.00 0.00 C ATOM 390 C TYR A 27 -10.158 -13.950 -0.220 1.00 0.00 C ATOM 391 O TYR A 27 -9.351 -14.843 -0.499 1.00 0.00 O ATOM 392 CB TYR A 27 -9.748 -11.681 -1.229 1.00 0.00 C ATOM 393 CG TYR A 27 -8.826 -12.119 -2.354 1.00 0.00 C ATOM 394 CD1 TYR A 27 -9.209 -13.108 -3.241 1.00 0.00 C ATOM 395 CD2 TYR A 27 -7.583 -11.526 -2.535 1.00 0.00 C ATOM 396 CE1 TYR A 27 -8.389 -13.502 -4.273 1.00 0.00 C ATOM 397 CE2 TYR A 27 -6.753 -11.916 -3.567 1.00 0.00 C ATOM 398 CZ TYR A 27 -7.165 -12.905 -4.433 1.00 0.00 C ATOM 399 OH TYR A 27 -6.347 -13.299 -5.466 1.00 0.00 O ATOM 0 HA TYR A 27 -10.313 -12.073 0.801 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -10.775 -11.697 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.517 -10.647 -0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.172 -13.581 -3.121 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.261 -10.748 -1.858 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.708 -14.278 -4.954 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.788 -11.449 -3.694 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.517 -12.779 -5.442 1.00 0.00 H new ATOM 409 N SER A 28 -11.462 -14.168 -0.112 1.00 0.00 N ATOM 410 CA SER A 28 -12.027 -15.475 -0.414 1.00 0.00 C ATOM 411 C SER A 28 -11.927 -15.743 -1.910 1.00 0.00 C ATOM 412 O SER A 28 -11.602 -16.849 -2.346 1.00 0.00 O ATOM 413 CB SER A 28 -13.491 -15.546 0.032 1.00 0.00 C ATOM 414 OG SER A 28 -13.608 -15.306 1.426 1.00 0.00 O ATOM 0 H SER A 28 -12.141 -13.465 0.179 1.00 0.00 H new ATOM 0 HA SER A 28 -11.464 -16.234 0.129 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.079 -14.811 -0.518 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.901 -16.527 -0.208 1.00 0.00 H new ATOM 0 HG SER A 28 -14.551 -15.354 1.688 1.00 0.00 H new ATOM 420 N SER A 29 -12.199 -14.706 -2.682 1.00 0.00 N ATOM 421 CA SER A 29 -12.129 -14.755 -4.122 1.00 0.00 C ATOM 422 C SER A 29 -12.202 -13.335 -4.666 1.00 0.00 C ATOM 423 O SER A 29 -12.931 -12.496 -4.126 1.00 0.00 O ATOM 424 CB SER A 29 -13.274 -15.607 -4.684 1.00 0.00 C ATOM 425 OG SER A 29 -13.200 -15.713 -6.093 1.00 0.00 O ATOM 0 H SER A 29 -12.478 -13.796 -2.316 1.00 0.00 H new ATOM 0 HA SER A 29 -11.189 -15.214 -4.428 1.00 0.00 H new ATOM 0 HB2 SER A 29 -13.239 -16.602 -4.241 1.00 0.00 H new ATOM 0 HB3 SER A 29 -14.230 -15.166 -4.401 1.00 0.00 H new ATOM 0 HG SER A 29 -13.840 -16.387 -6.404 1.00 0.00 H new ATOM 431 N LYS A 30 -11.450 -13.062 -5.714 1.00 0.00 N ATOM 432 CA LYS A 30 -11.435 -11.738 -6.304 1.00 0.00 C ATOM 433 C LYS A 30 -12.777 -11.409 -6.908 1.00 0.00 C ATOM 434 O LYS A 30 -13.301 -10.316 -6.704 1.00 0.00 O ATOM 435 CB LYS A 30 -10.319 -11.612 -7.330 1.00 0.00 C ATOM 436 CG LYS A 30 -10.179 -10.212 -7.898 1.00 0.00 C ATOM 437 CD LYS A 30 -8.907 -10.065 -8.709 1.00 0.00 C ATOM 438 CE LYS A 30 -8.869 -11.019 -9.898 1.00 0.00 C ATOM 439 NZ LYS A 30 -9.799 -10.608 -10.975 1.00 0.00 N ATOM 0 H LYS A 30 -10.842 -13.739 -6.174 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.238 -11.014 -5.514 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.376 -11.905 -6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.505 -12.310 -8.146 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.040 -9.986 -8.526 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.179 -9.487 -7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.822 -9.039 -9.066 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.046 -10.252 -8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.854 -11.063 -10.294 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.125 -12.024 -9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.739 -11.285 -11.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.771 -10.590 -10.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.540 -9.659 -11.314 1.00 0.00 H new ATOM 453 N GLU A 31 -13.363 -12.365 -7.614 1.00 0.00 N ATOM 454 CA GLU A 31 -14.650 -12.142 -8.222 1.00 0.00 C ATOM 455 C GLU A 31 -15.704 -11.966 -7.171 1.00 0.00 C ATOM 456 O GLU A 31 -16.600 -11.199 -7.354 1.00 0.00 O ATOM 457 CB GLU A 31 -15.060 -13.265 -9.149 1.00 0.00 C ATOM 458 CG GLU A 31 -15.270 -14.592 -8.462 1.00 0.00 C ATOM 459 CD GLU A 31 -15.721 -15.659 -9.415 1.00 0.00 C ATOM 460 OE1 GLU A 31 -14.859 -16.291 -10.062 1.00 0.00 O ATOM 461 OE2 GLU A 31 -16.944 -15.876 -9.526 1.00 0.00 O ATOM 0 H GLU A 31 -12.966 -13.291 -7.774 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.556 -11.233 -8.817 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.982 -12.982 -9.657 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.296 -13.384 -9.917 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.341 -14.903 -7.985 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.011 -14.476 -7.671 1.00 0.00 H new ATOM 468 N ALA A 32 -15.578 -12.688 -6.061 1.00 0.00 N ATOM 469 CA ALA A 32 -16.552 -12.604 -4.983 1.00 0.00 C ATOM 470 C ALA A 32 -16.591 -11.213 -4.399 1.00 0.00 C ATOM 471 O ALA A 32 -17.659 -10.714 -4.041 1.00 0.00 O ATOM 472 CB ALA A 32 -16.240 -13.601 -3.898 1.00 0.00 C ATOM 0 H ALA A 32 -14.810 -13.337 -5.887 1.00 0.00 H new ATOM 0 HA ALA A 32 -17.530 -12.836 -5.404 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.982 -13.519 -3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -16.263 -14.609 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -15.249 -13.398 -3.491 1.00 0.00 H new ATOM 478 N ALA A 33 -15.428 -10.579 -4.320 1.00 0.00 N ATOM 479 CA ALA A 33 -15.336 -9.242 -3.775 1.00 0.00 C ATOM 480 C ALA A 33 -16.049 -8.259 -4.683 1.00 0.00 C ATOM 481 O ALA A 33 -16.894 -7.506 -4.233 1.00 0.00 O ATOM 482 CB ALA A 33 -13.878 -8.841 -3.587 1.00 0.00 C ATOM 0 H ALA A 33 -14.539 -10.974 -4.628 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.821 -9.227 -2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.828 -7.833 -3.176 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.395 -9.537 -2.901 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.367 -8.867 -4.549 1.00 0.00 H new ATOM 488 N PHE A 34 -15.728 -8.295 -5.973 1.00 0.00 N ATOM 489 CA PHE A 34 -16.394 -7.430 -6.944 1.00 0.00 C ATOM 490 C PHE A 34 -17.865 -7.784 -7.074 1.00 0.00 C ATOM 491 O PHE A 34 -18.718 -6.909 -7.167 1.00 0.00 O ATOM 492 CB PHE A 34 -15.719 -7.517 -8.305 1.00 0.00 C ATOM 493 CG PHE A 34 -14.364 -6.916 -8.315 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.249 -7.695 -8.075 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.199 -5.565 -8.552 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.989 -7.150 -8.066 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.930 -5.006 -8.548 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.823 -5.811 -8.302 1.00 0.00 C ATOM 0 H PHE A 34 -15.016 -8.909 -6.369 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.314 -6.406 -6.578 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.650 -8.563 -8.605 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.340 -7.014 -9.046 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.371 -8.752 -7.891 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.061 -4.942 -8.741 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.130 -7.776 -7.873 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.802 -3.950 -8.735 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.833 -5.380 -8.297 1.00 0.00 H new ATOM 508 N GLU A 35 -18.141 -9.072 -7.075 1.00 0.00 N ATOM 509 CA GLU A 35 -19.485 -9.604 -7.208 1.00 0.00 C ATOM 510 C GLU A 35 -20.371 -9.045 -6.130 1.00 0.00 C ATOM 511 O GLU A 35 -21.397 -8.447 -6.409 1.00 0.00 O ATOM 512 CB GLU A 35 -19.431 -11.125 -7.079 1.00 0.00 C ATOM 513 CG GLU A 35 -20.743 -11.829 -7.294 1.00 0.00 C ATOM 514 CD GLU A 35 -20.612 -13.323 -7.080 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.364 -14.062 -8.064 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.748 -13.770 -5.919 1.00 0.00 O ATOM 0 H GLU A 35 -17.426 -9.793 -6.982 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.890 -9.324 -8.180 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.707 -11.510 -7.798 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.059 -11.377 -6.086 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.490 -11.426 -6.610 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.100 -11.635 -8.305 1.00 0.00 H new ATOM 523 N ALA A 36 -19.945 -9.216 -4.894 1.00 0.00 N ATOM 524 CA ALA A 36 -20.705 -8.720 -3.761 1.00 0.00 C ATOM 525 C ALA A 36 -20.727 -7.204 -3.734 1.00 0.00 C ATOM 526 O ALA A 36 -21.750 -6.597 -3.431 1.00 0.00 O ATOM 527 CB ALA A 36 -20.156 -9.264 -2.460 1.00 0.00 C ATOM 0 H ALA A 36 -19.078 -9.694 -4.648 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.731 -9.071 -3.875 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.743 -8.877 -1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.212 -10.353 -2.468 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.117 -8.955 -2.346 1.00 0.00 H new ATOM 533 N ALA A 37 -19.592 -6.598 -4.061 1.00 0.00 N ATOM 534 CA ALA A 37 -19.464 -5.150 -4.062 1.00 0.00 C ATOM 535 C ALA A 37 -20.453 -4.508 -5.020 1.00 0.00 C ATOM 536 O ALA A 37 -21.224 -3.633 -4.630 1.00 0.00 O ATOM 537 CB ALA A 37 -18.039 -4.755 -4.418 1.00 0.00 C ATOM 0 H ALA A 37 -18.742 -7.094 -4.331 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.693 -4.786 -3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.951 -3.669 -4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.351 -5.175 -3.685 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.792 -5.138 -5.408 1.00 0.00 H new ATOM 543 N CYS A 38 -20.444 -4.959 -6.267 1.00 0.00 N ATOM 544 CA CYS A 38 -21.355 -4.437 -7.257 1.00 0.00 C ATOM 545 C CYS A 38 -22.806 -4.830 -6.942 1.00 0.00 C ATOM 546 O CYS A 38 -23.732 -4.047 -7.164 1.00 0.00 O ATOM 547 CB CYS A 38 -20.958 -4.849 -8.673 1.00 0.00 C ATOM 548 SG CYS A 38 -20.957 -6.630 -8.982 1.00 0.00 S ATOM 0 H CYS A 38 -19.814 -5.684 -6.610 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.289 -3.350 -7.213 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.641 -4.374 -9.378 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.962 -4.459 -8.882 1.00 0.00 H new ATOM 0 HG CYS A 38 -19.982 -7.184 -8.325 1.00 0.00 H new ATOM 554 N ALA A 39 -22.997 -6.053 -6.414 1.00 0.00 N ATOM 555 CA ALA A 39 -24.332 -6.531 -6.047 1.00 0.00 C ATOM 556 C ALA A 39 -24.934 -5.633 -4.989 1.00 0.00 C ATOM 557 O ALA A 39 -26.106 -5.267 -5.057 1.00 0.00 O ATOM 558 CB ALA A 39 -24.272 -7.969 -5.546 1.00 0.00 C ATOM 0 H ALA A 39 -22.246 -6.720 -6.235 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.963 -6.504 -6.935 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.275 -8.303 -5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.872 -8.611 -6.331 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.626 -8.022 -4.669 1.00 0.00 H new ATOM 564 N ALA A 40 -24.127 -5.296 -4.006 1.00 0.00 N ATOM 565 CA ALA A 40 -24.529 -4.365 -2.969 1.00 0.00 C ATOM 566 C ALA A 40 -24.749 -2.971 -3.554 1.00 0.00 C ATOM 567 O ALA A 40 -25.658 -2.261 -3.151 1.00 0.00 O ATOM 568 CB ALA A 40 -23.487 -4.322 -1.860 1.00 0.00 C ATOM 0 H ALA A 40 -23.178 -5.656 -3.902 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.471 -4.709 -2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.804 -3.619 -1.090 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.380 -5.315 -1.423 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.530 -4.002 -2.272 1.00 0.00 H new ATOM 574 N ALA A 41 -23.911 -2.605 -4.523 1.00 0.00 N ATOM 575 CA ALA A 41 -23.968 -1.287 -5.157 1.00 0.00 C ATOM 576 C ALA A 41 -25.280 -1.046 -5.871 1.00 0.00 C ATOM 577 O ALA A 41 -25.840 0.049 -5.785 1.00 0.00 O ATOM 578 CB ALA A 41 -22.811 -1.109 -6.130 1.00 0.00 C ATOM 0 H ALA A 41 -23.176 -3.210 -4.890 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.888 -0.551 -4.357 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.871 -0.123 -6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.867 -1.201 -5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.865 -1.875 -6.904 1.00 0.00 H new ATOM 584 N SER A 42 -25.778 -2.045 -6.583 1.00 0.00 N ATOM 585 CA SER A 42 -27.028 -1.873 -7.280 1.00 0.00 C ATOM 586 C SER A 42 -28.162 -1.613 -6.295 1.00 0.00 C ATOM 587 O SER A 42 -28.946 -0.690 -6.474 1.00 0.00 O ATOM 588 CB SER A 42 -27.342 -3.068 -8.167 1.00 0.00 C ATOM 589 OG SER A 42 -27.267 -4.281 -7.441 1.00 0.00 O ATOM 0 H SER A 42 -25.342 -2.961 -6.688 1.00 0.00 H new ATOM 0 HA SER A 42 -26.929 -1.002 -7.928 1.00 0.00 H new ATOM 0 HB2 SER A 42 -28.340 -2.957 -8.591 1.00 0.00 H new ATOM 0 HB3 SER A 42 -26.642 -3.098 -9.002 1.00 0.00 H new ATOM 0 HG SER A 42 -26.797 -4.127 -6.595 1.00 0.00 H new ATOM 595 N ASN A 43 -28.208 -2.408 -5.231 1.00 0.00 N ATOM 596 CA ASN A 43 -29.220 -2.245 -4.191 1.00 0.00 C ATOM 597 C ASN A 43 -29.056 -0.892 -3.521 1.00 0.00 C ATOM 598 O ASN A 43 -30.032 -0.196 -3.241 1.00 0.00 O ATOM 599 CB ASN A 43 -29.101 -3.362 -3.143 1.00 0.00 C ATOM 600 CG ASN A 43 -30.155 -3.277 -2.040 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.284 -2.836 -2.267 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.788 -3.694 -0.842 1.00 0.00 N ATOM 0 H ASN A 43 -27.555 -3.174 -5.065 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.206 -2.304 -4.652 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -29.185 -4.328 -3.642 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -28.110 -3.322 -2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.448 -3.658 -0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.845 -4.052 -0.694 1.00 0.00 H new ATOM 609 N ALA A 44 -27.807 -0.520 -3.282 1.00 0.00 N ATOM 610 CA ALA A 44 -27.490 0.726 -2.628 1.00 0.00 C ATOM 611 C ALA A 44 -28.012 1.921 -3.401 1.00 0.00 C ATOM 612 O ALA A 44 -28.736 2.749 -2.855 1.00 0.00 O ATOM 613 CB ALA A 44 -25.992 0.846 -2.434 1.00 0.00 C ATOM 0 H ALA A 44 -26.992 -1.077 -3.538 1.00 0.00 H new ATOM 0 HA ALA A 44 -27.984 0.722 -1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -25.764 1.790 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.637 0.019 -1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.496 0.815 -3.404 1.00 0.00 H new ATOM 619 N ILE A 45 -27.690 1.996 -4.673 1.00 0.00 N ATOM 620 CA ILE A 45 -28.120 3.124 -5.472 1.00 0.00 C ATOM 621 C ILE A 45 -29.637 3.076 -5.697 1.00 0.00 C ATOM 622 O ILE A 45 -30.316 4.100 -5.609 1.00 0.00 O ATOM 623 CB ILE A 45 -27.327 3.224 -6.832 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.530 4.601 -7.527 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.686 2.084 -7.778 1.00 0.00 C ATOM 626 CD1 ILE A 45 -28.849 4.763 -8.274 1.00 0.00 C ATOM 0 H ILE A 45 -27.138 1.299 -5.173 1.00 0.00 H new ATOM 0 HA ILE A 45 -27.890 4.033 -4.916 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.270 3.134 -6.582 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -27.460 5.385 -6.773 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.711 4.760 -8.229 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.120 2.187 -8.704 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.443 1.131 -7.308 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.753 2.117 -8.000 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -28.894 5.755 -8.723 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -28.919 4.008 -9.057 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -29.679 4.642 -7.578 1.00 0.00 H new ATOM 638 N LYS A 46 -30.166 1.882 -5.938 1.00 0.00 N ATOM 639 CA LYS A 46 -31.594 1.720 -6.191 1.00 0.00 C ATOM 640 C LYS A 46 -32.445 2.134 -4.993 1.00 0.00 C ATOM 641 O LYS A 46 -33.481 2.777 -5.154 1.00 0.00 O ATOM 642 CB LYS A 46 -31.934 0.286 -6.607 1.00 0.00 C ATOM 643 CG LYS A 46 -31.446 -0.082 -7.999 1.00 0.00 C ATOM 644 CD LYS A 46 -31.709 -1.550 -8.318 1.00 0.00 C ATOM 645 CE LYS A 46 -33.197 -1.855 -8.397 1.00 0.00 C ATOM 646 NZ LYS A 46 -33.451 -3.277 -8.748 1.00 0.00 N ATOM 0 H LYS A 46 -29.630 1.014 -5.964 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.834 2.388 -7.018 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.498 -0.405 -5.885 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -33.015 0.152 -6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -31.944 0.546 -8.737 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -30.378 0.122 -8.076 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -31.235 -1.806 -9.266 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -31.250 -2.176 -7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -33.666 -1.628 -7.440 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -33.662 -1.208 -9.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -34.476 -3.446 -8.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -33.025 -3.488 -9.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.030 -3.894 -8.024 1.00 0.00 H new ATOM 660 N PHE A 47 -32.004 1.770 -3.793 1.00 0.00 N ATOM 661 CA PHE A 47 -32.781 2.050 -2.590 1.00 0.00 C ATOM 662 C PHE A 47 -32.482 3.443 -2.020 1.00 0.00 C ATOM 663 O PHE A 47 -33.143 3.893 -1.084 1.00 0.00 O ATOM 664 CB PHE A 47 -32.535 0.963 -1.533 1.00 0.00 C ATOM 665 CG PHE A 47 -33.564 0.929 -0.419 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.750 0.232 -0.583 1.00 0.00 C ATOM 667 CD2 PHE A 47 -33.344 1.590 0.783 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.693 0.192 0.426 1.00 0.00 C ATOM 669 CE2 PHE A 47 -34.282 1.554 1.792 1.00 0.00 C ATOM 670 CZ PHE A 47 -35.458 0.855 1.613 1.00 0.00 C ATOM 0 H PHE A 47 -31.122 1.285 -3.628 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.835 2.040 -2.869 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.519 -0.009 -2.026 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.548 1.115 -1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.940 -0.287 -1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -32.426 2.139 0.929 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.612 -0.357 0.286 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -34.097 2.072 2.721 1.00 0.00 H new ATOM 0 HZ PHE A 47 -36.195 0.827 2.402 1.00 0.00 H new ATOM 680 N GLY A 48 -31.511 4.129 -2.598 1.00 0.00 N ATOM 681 CA GLY A 48 -31.162 5.451 -2.104 1.00 0.00 C ATOM 682 C GLY A 48 -30.266 5.387 -0.900 1.00 0.00 C ATOM 683 O GLY A 48 -30.314 6.255 -0.030 1.00 0.00 O ATOM 0 H GLY A 48 -30.961 3.803 -3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.666 6.014 -2.895 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.072 5.994 -1.849 1.00 0.00 H new ATOM 687 N HIS A 49 -29.456 4.359 -0.845 1.00 0.00 N ATOM 688 CA HIS A 49 -28.514 4.186 0.239 1.00 0.00 C ATOM 689 C HIS A 49 -27.488 5.292 0.194 1.00 0.00 C ATOM 690 O HIS A 49 -27.109 5.744 -0.891 1.00 0.00 O ATOM 691 CB HIS A 49 -27.784 2.844 0.121 1.00 0.00 C ATOM 692 CG HIS A 49 -28.619 1.634 0.363 1.00 0.00 C ATOM 693 ND1 HIS A 49 -28.084 0.367 0.477 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.944 1.486 0.463 1.00 0.00 C ATOM 695 CE1 HIS A 49 -29.053 -0.507 0.634 1.00 0.00 C ATOM 696 NE2 HIS A 49 -30.196 0.143 0.630 1.00 0.00 N ATOM 0 H HIS A 49 -29.429 3.619 -1.547 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.068 4.212 1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.352 2.772 -0.877 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -26.954 2.838 0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.681 2.275 0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -28.931 -1.574 0.747 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -31.119 -0.279 0.734 1.00 0.00 H new ATOM 704 N GLU A 50 -27.070 5.762 1.348 1.00 0.00 N ATOM 705 CA GLU A 50 -26.016 6.745 1.402 1.00 0.00 C ATOM 706 C GLU A 50 -24.757 6.140 0.810 1.00 0.00 C ATOM 707 O GLU A 50 -24.248 5.138 1.312 1.00 0.00 O ATOM 708 CB GLU A 50 -25.787 7.196 2.836 1.00 0.00 C ATOM 709 CG GLU A 50 -24.638 8.185 2.999 1.00 0.00 C ATOM 710 CD GLU A 50 -24.447 8.640 4.430 1.00 0.00 C ATOM 711 OE1 GLU A 50 -23.368 8.379 5.010 1.00 0.00 O ATOM 712 OE2 GLU A 50 -25.370 9.269 4.985 1.00 0.00 O ATOM 0 H GLU A 50 -27.442 5.481 2.255 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.296 7.625 0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.702 7.653 3.213 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.590 6.320 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.716 7.724 2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.823 9.055 2.369 1.00 0.00 H new ATOM 719 N VAL A 51 -24.265 6.737 -0.252 1.00 0.00 N ATOM 720 CA VAL A 51 -23.123 6.198 -0.953 1.00 0.00 C ATOM 721 C VAL A 51 -21.834 6.870 -0.521 1.00 0.00 C ATOM 722 O VAL A 51 -21.721 8.098 -0.510 1.00 0.00 O ATOM 723 CB VAL A 51 -23.285 6.303 -2.496 1.00 0.00 C ATOM 724 CG1 VAL A 51 -24.396 5.383 -2.980 1.00 0.00 C ATOM 725 CG2 VAL A 51 -23.573 7.740 -2.922 1.00 0.00 C ATOM 0 H VAL A 51 -24.639 7.598 -0.650 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.069 5.142 -0.688 1.00 0.00 H new ATOM 0 HB VAL A 51 -22.345 5.992 -2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -24.495 5.470 -4.062 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.155 4.353 -2.719 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -25.336 5.667 -2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -23.682 7.783 -4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -24.495 8.081 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -22.749 8.383 -2.614 1.00 0.00 H new ATOM 735 N ARG A 52 -20.876 6.060 -0.130 1.00 0.00 N ATOM 736 CA ARG A 52 -19.580 6.551 0.269 1.00 0.00 C ATOM 737 C ARG A 52 -18.488 5.821 -0.477 1.00 0.00 C ATOM 738 O ARG A 52 -18.513 4.603 -0.604 1.00 0.00 O ATOM 739 CB ARG A 52 -19.384 6.411 1.782 1.00 0.00 C ATOM 740 CG ARG A 52 -20.322 7.281 2.601 1.00 0.00 C ATOM 741 CD ARG A 52 -20.053 8.754 2.343 1.00 0.00 C ATOM 742 NE ARG A 52 -20.923 9.623 3.124 1.00 0.00 N ATOM 743 CZ ARG A 52 -21.904 10.369 2.611 1.00 0.00 C ATOM 744 NH1 ARG A 52 -22.182 10.318 1.307 1.00 0.00 N ATOM 745 NH2 ARG A 52 -22.615 11.155 3.405 1.00 0.00 N ATOM 0 H ARG A 52 -20.974 5.046 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.525 7.610 0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.531 5.368 2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.354 6.667 2.032 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -21.356 7.046 2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -20.194 7.063 3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.013 8.978 2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -20.190 8.965 1.283 1.00 0.00 H new ATOM 0 HE ARG A 52 -20.772 9.664 4.132 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.643 9.706 0.694 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -22.933 10.891 0.923 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -22.412 11.189 4.404 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -23.366 11.727 3.017 1.00 0.00 H new ATOM 759 N ILE A 53 -17.536 6.568 -0.978 1.00 0.00 N ATOM 760 CA ILE A 53 -16.441 6.005 -1.717 1.00 0.00 C ATOM 761 C ILE A 53 -15.163 6.482 -1.093 1.00 0.00 C ATOM 762 O ILE A 53 -14.900 7.685 -1.061 1.00 0.00 O ATOM 763 CB ILE A 53 -16.475 6.441 -3.209 1.00 0.00 C ATOM 764 CG1 ILE A 53 -17.811 6.044 -3.875 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.297 5.845 -3.974 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.082 4.547 -3.896 1.00 0.00 C ATOM 0 H ILE A 53 -17.501 7.583 -0.883 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.515 4.918 -1.685 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.392 7.527 -3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.627 6.541 -3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -17.817 6.417 -4.899 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.341 6.163 -5.016 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.363 6.188 -3.529 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.344 4.757 -3.925 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.040 4.357 -4.381 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -17.289 4.041 -4.448 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.111 4.168 -2.874 1.00 0.00 H new ATOM 778 N THR A 54 -14.381 5.570 -0.580 1.00 0.00 N ATOM 779 CA THR A 54 -13.152 5.939 0.051 1.00 0.00 C ATOM 780 C THR A 54 -11.968 5.218 -0.580 1.00 0.00 C ATOM 781 O THR A 54 -11.702 4.040 -0.295 1.00 0.00 O ATOM 782 CB THR A 54 -13.200 5.686 1.579 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.637 4.345 1.857 1.00 0.00 O ATOM 784 CG2 THR A 54 -14.137 6.675 2.264 1.00 0.00 C ATOM 0 H THR A 54 -14.577 4.569 -0.589 1.00 0.00 H new ATOM 0 HA THR A 54 -13.017 7.009 -0.105 1.00 0.00 H new ATOM 0 HB THR A 54 -12.192 5.823 1.969 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.876 3.898 1.018 1.00 0.00 H new ATOM 0 HG21 THR A 54 -14.154 6.477 3.336 1.00 0.00 H new ATOM 0 HG22 THR A 54 -13.785 7.691 2.088 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.143 6.564 1.859 1.00 0.00 H new ATOM 792 N VAL A 55 -11.292 5.916 -1.465 1.00 0.00 N ATOM 793 CA VAL A 55 -10.112 5.391 -2.127 1.00 0.00 C ATOM 794 C VAL A 55 -8.893 6.319 -1.917 1.00 0.00 C ATOM 795 O VAL A 55 -8.655 7.259 -2.686 1.00 0.00 O ATOM 796 CB VAL A 55 -10.366 5.129 -3.649 1.00 0.00 C ATOM 797 CG1 VAL A 55 -10.896 6.373 -4.358 1.00 0.00 C ATOM 798 CG2 VAL A 55 -9.109 4.603 -4.332 1.00 0.00 C ATOM 0 H VAL A 55 -11.542 6.863 -1.748 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.886 4.429 -1.666 1.00 0.00 H new ATOM 0 HB VAL A 55 -11.137 4.362 -3.721 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.059 6.149 -5.412 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -11.838 6.678 -3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -10.170 7.181 -4.267 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -9.314 4.430 -5.388 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -8.308 5.335 -4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -8.805 3.667 -3.863 1.00 0.00 H new