USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 174:sc=-0.00435 (180deg=-0.057) USER MOD Single : A 11 SER OG : rot -36:sc= 1.02 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.863 K(o=-0.86,f=-3.3!) USER MOD Single : A 18 ASN : amide:sc= -0.16 K(o=-0.16,f=-0.8) USER MOD Single : A 19 MET CE :methyl -108:sc= -0.388 (180deg=-2.02!) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= -0.0581 (180deg=-0.314) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.475 USER MOD Single : A 37 SER OG : rot -136:sc= 0.423 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0433 X(o=-0.043,f=-0.087) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -1.51 K(o=-1.5,f=-6.5!) USER MOD Single : A 49 HIS : no HD1:sc= -0.017 X(o=-0.017,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 157:sc= -1.2! (180deg=-2.88!) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -11.934 0.617 -0.462 1.00 30.23 N ATOM 58 CA ILE A 5 -10.722 1.364 -0.098 1.00 50.11 C ATOM 59 C ILE A 5 -9.524 0.424 0.125 1.00 13.02 C ATOM 60 O ILE A 5 -8.442 0.632 -0.431 1.00 15.11 O ATOM 61 CB ILE A 5 -10.957 2.221 1.177 1.00 52.45 C ATOM 62 CG1 ILE A 5 -12.119 3.208 0.954 1.00 41.03 C ATOM 63 CG2 ILE A 5 -9.684 2.970 1.577 1.00 63.42 C ATOM 64 CD1 ILE A 5 -11.889 4.190 -0.179 1.00 72.45 C ATOM 0 HA ILE A 5 -10.492 2.025 -0.934 1.00 50.11 H new ATOM 0 HB ILE A 5 -11.223 1.550 1.994 1.00 52.45 H new ATOM 0 HG12 ILE A 5 -13.028 2.642 0.751 1.00 41.03 H new ATOM 0 HG13 ILE A 5 -12.290 3.766 1.875 1.00 41.03 H new ATOM 0 HG21 ILE A 5 -9.876 3.562 2.472 1.00 63.42 H new ATOM 0 HG22 ILE A 5 -8.889 2.253 1.780 1.00 63.42 H new ATOM 0 HG23 ILE A 5 -9.379 3.629 0.764 1.00 63.42 H new ATOM 0 HD11 ILE A 5 -12.752 4.849 -0.270 1.00 72.45 H new ATOM 0 HD12 ILE A 5 -10.999 4.784 0.030 1.00 72.45 H new ATOM 0 HD13 ILE A 5 -11.750 3.643 -1.112 1.00 72.45 H new ATOM 76 N VAL A 6 -9.724 -0.619 0.934 1.00 0.33 N ATOM 77 CA VAL A 6 -8.662 -1.593 1.217 1.00 71.22 C ATOM 78 C VAL A 6 -8.226 -2.333 -0.059 1.00 32.12 C ATOM 79 O VAL A 6 -7.040 -2.375 -0.391 1.00 51.53 O ATOM 80 CB VAL A 6 -9.104 -2.630 2.284 1.00 50.21 C ATOM 81 CG1 VAL A 6 -7.974 -3.617 2.582 1.00 13.41 C ATOM 82 CG2 VAL A 6 -9.563 -1.929 3.563 1.00 33.33 C ATOM 0 H VAL A 6 -10.608 -0.812 1.404 1.00 0.33 H new ATOM 0 HA VAL A 6 -7.817 -1.026 1.608 1.00 71.22 H new ATOM 0 HB VAL A 6 -9.948 -3.191 1.883 1.00 50.21 H new ATOM 0 HG11 VAL A 6 -8.306 -4.334 3.332 1.00 13.41 H new ATOM 0 HG12 VAL A 6 -7.703 -4.146 1.669 1.00 13.41 H new ATOM 0 HG13 VAL A 6 -7.107 -3.074 2.958 1.00 13.41 H new ATOM 0 HG21 VAL A 6 -9.868 -2.675 4.297 1.00 33.33 H new ATOM 0 HG22 VAL A 6 -8.743 -1.336 3.968 1.00 33.33 H new ATOM 0 HG23 VAL A 6 -10.406 -1.276 3.337 1.00 33.33 H new ATOM 92 N THR A 7 -9.194 -2.909 -0.773 1.00 24.34 N ATOM 93 CA THR A 7 -8.913 -3.626 -2.029 1.00 15.34 C ATOM 94 C THR A 7 -8.248 -2.704 -3.065 1.00 12.44 C ATOM 95 O THR A 7 -7.392 -3.138 -3.834 1.00 3.20 O ATOM 96 CB THR A 7 -10.196 -4.240 -2.645 1.00 52.24 C ATOM 97 OG1 THR A 7 -10.847 -5.089 -1.686 1.00 25.10 O ATOM 98 CG2 THR A 7 -9.872 -5.050 -3.900 1.00 1.24 C ATOM 0 H THR A 7 -10.179 -2.896 -0.508 1.00 24.34 H new ATOM 0 HA THR A 7 -8.227 -4.434 -1.773 1.00 15.34 H new ATOM 0 HB THR A 7 -10.859 -3.420 -2.921 1.00 52.24 H new ATOM 0 HG1 THR A 7 -11.657 -5.471 -2.084 1.00 25.10 H new ATOM 0 HG21 THR A 7 -10.791 -5.469 -4.310 1.00 1.24 H new ATOM 0 HG22 THR A 7 -9.406 -4.401 -4.642 1.00 1.24 H new ATOM 0 HG23 THR A 7 -9.187 -5.859 -3.644 1.00 1.24 H new ATOM 106 N LYS A 8 -8.645 -1.430 -3.076 1.00 11.04 N ATOM 107 CA LYS A 8 -8.029 -0.431 -3.956 1.00 32.10 C ATOM 108 C LYS A 8 -6.517 -0.355 -3.693 1.00 64.04 C ATOM 109 O LYS A 8 -5.711 -0.457 -4.618 1.00 70.34 O ATOM 110 CB LYS A 8 -8.685 0.944 -3.738 1.00 64.11 C ATOM 111 CG LYS A 8 -8.163 2.060 -4.646 1.00 3.34 C ATOM 112 CD LYS A 8 -8.418 1.785 -6.127 1.00 41.43 C ATOM 113 CE LYS A 8 -9.906 1.638 -6.449 1.00 33.01 C ATOM 114 NZ LYS A 8 -10.698 2.847 -6.086 1.00 53.42 N ATOM 0 H LYS A 8 -9.391 -1.064 -2.485 1.00 11.04 H new ATOM 0 HA LYS A 8 -8.186 -0.729 -4.993 1.00 32.10 H new ATOM 0 HB2 LYS A 8 -9.760 0.845 -3.890 1.00 64.11 H new ATOM 0 HB3 LYS A 8 -8.536 1.241 -2.700 1.00 64.11 H new ATOM 0 HG2 LYS A 8 -8.639 3.001 -4.368 1.00 3.34 H new ATOM 0 HG3 LYS A 8 -7.092 2.184 -4.483 1.00 3.34 H new ATOM 0 HD2 LYS A 8 -8.000 2.598 -6.721 1.00 41.43 H new ATOM 0 HD3 LYS A 8 -7.895 0.874 -6.419 1.00 41.43 H new ATOM 0 HE2 LYS A 8 -10.024 1.438 -7.514 1.00 33.01 H new ATOM 0 HE3 LYS A 8 -10.305 0.775 -5.916 1.00 33.01 H new ATOM 0 HZ1 LYS A 8 -11.677 2.733 -6.417 1.00 53.42 H new ATOM 0 HZ2 LYS A 8 -10.694 2.967 -5.053 1.00 53.42 H new ATOM 0 HZ3 LYS A 8 -10.276 3.686 -6.534 1.00 53.42 H new ATOM 128 N ILE A 9 -6.148 -0.209 -2.423 1.00 72.01 N ATOM 129 CA ILE A 9 -4.739 -0.209 -2.015 1.00 61.51 C ATOM 130 C ILE A 9 -4.029 -1.513 -2.431 1.00 72.12 C ATOM 131 O ILE A 9 -2.979 -1.483 -3.072 1.00 21.50 O ATOM 132 CB ILE A 9 -4.618 -0.017 -0.478 1.00 55.14 C ATOM 133 CG1 ILE A 9 -5.156 1.367 -0.071 1.00 15.33 C ATOM 134 CG2 ILE A 9 -3.174 -0.203 -0.010 1.00 70.43 C ATOM 135 CD1 ILE A 9 -5.095 1.645 1.417 1.00 43.30 C ATOM 0 H ILE A 9 -6.806 -0.088 -1.653 1.00 72.01 H new ATOM 0 HA ILE A 9 -4.252 0.623 -2.524 1.00 61.51 H new ATOM 0 HB ILE A 9 -5.222 -0.781 0.012 1.00 55.14 H new ATOM 0 HG12 ILE A 9 -4.587 2.134 -0.596 1.00 15.33 H new ATOM 0 HG13 ILE A 9 -6.190 1.454 -0.403 1.00 15.33 H new ATOM 0 HG21 ILE A 9 -3.120 -0.063 1.070 1.00 70.43 H new ATOM 0 HG22 ILE A 9 -2.836 -1.208 -0.262 1.00 70.43 H new ATOM 0 HG23 ILE A 9 -2.535 0.529 -0.503 1.00 70.43 H new ATOM 0 HD11 ILE A 9 -5.493 2.640 1.618 1.00 43.30 H new ATOM 0 HD12 ILE A 9 -5.688 0.902 1.950 1.00 43.30 H new ATOM 0 HD13 ILE A 9 -4.060 1.593 1.755 1.00 43.30 H new ATOM 147 N ILE A 10 -4.622 -2.652 -2.071 1.00 23.40 N ATOM 148 CA ILE A 10 -4.053 -3.972 -2.392 1.00 51.42 C ATOM 149 C ILE A 10 -3.801 -4.149 -3.901 1.00 54.14 C ATOM 150 O ILE A 10 -2.728 -4.601 -4.315 1.00 51.21 O ATOM 151 CB ILE A 10 -4.978 -5.116 -1.892 1.00 11.12 C ATOM 152 CG1 ILE A 10 -5.157 -5.027 -0.366 1.00 2.24 C ATOM 153 CG2 ILE A 10 -4.424 -6.486 -2.293 1.00 72.33 C ATOM 154 CD1 ILE A 10 -6.136 -6.039 0.204 1.00 73.01 C ATOM 0 H ILE A 10 -5.501 -2.692 -1.554 1.00 23.40 H new ATOM 0 HA ILE A 10 -3.094 -4.025 -1.876 1.00 51.42 H new ATOM 0 HB ILE A 10 -5.953 -4.999 -2.365 1.00 11.12 H new ATOM 0 HG12 ILE A 10 -4.187 -5.167 0.112 1.00 2.24 H new ATOM 0 HG13 ILE A 10 -5.497 -4.024 -0.109 1.00 2.24 H new ATOM 0 HG21 ILE A 10 -5.091 -7.268 -1.930 1.00 72.33 H new ATOM 0 HG22 ILE A 10 -4.351 -6.545 -3.379 1.00 72.33 H new ATOM 0 HG23 ILE A 10 -3.435 -6.621 -1.855 1.00 72.33 H new ATOM 0 HD11 ILE A 10 -6.205 -5.910 1.284 1.00 73.01 H new ATOM 0 HD12 ILE A 10 -7.118 -5.887 -0.243 1.00 73.01 H new ATOM 0 HD13 ILE A 10 -5.788 -7.048 -0.019 1.00 73.01 H new ATOM 166 N SER A 11 -4.793 -3.797 -4.717 1.00 72.55 N ATOM 167 CA SER A 11 -4.681 -3.911 -6.182 1.00 71.40 C ATOM 168 C SER A 11 -3.529 -3.052 -6.721 1.00 41.31 C ATOM 169 O SER A 11 -2.770 -3.485 -7.591 1.00 2.01 O ATOM 170 CB SER A 11 -5.995 -3.500 -6.869 1.00 42.14 C ATOM 171 OG SER A 11 -6.268 -2.115 -6.698 1.00 72.04 O ATOM 0 H SER A 11 -5.688 -3.429 -4.394 1.00 72.55 H new ATOM 0 HA SER A 11 -4.474 -4.957 -6.409 1.00 71.40 H new ATOM 0 HB2 SER A 11 -5.937 -3.731 -7.933 1.00 42.14 H new ATOM 0 HB3 SER A 11 -6.818 -4.086 -6.460 1.00 42.14 H new ATOM 0 HG SER A 11 -5.976 -1.832 -5.806 1.00 72.04 H new ATOM 177 N ILE A 12 -3.407 -1.835 -6.195 1.00 53.55 N ATOM 178 CA ILE A 12 -2.312 -0.929 -6.563 1.00 41.42 C ATOM 179 C ILE A 12 -0.945 -1.513 -6.164 1.00 12.42 C ATOM 180 O ILE A 12 -0.004 -1.517 -6.959 1.00 32.54 O ATOM 181 CB ILE A 12 -2.498 0.462 -5.904 1.00 43.14 C ATOM 182 CG1 ILE A 12 -3.807 1.109 -6.394 1.00 2.43 C ATOM 183 CG2 ILE A 12 -1.304 1.374 -6.194 1.00 40.03 C ATOM 184 CD1 ILE A 12 -4.190 2.370 -5.650 1.00 12.33 C ATOM 0 H ILE A 12 -4.055 -1.449 -5.509 1.00 53.55 H new ATOM 0 HA ILE A 12 -2.338 -0.814 -7.647 1.00 41.42 H new ATOM 0 HB ILE A 12 -2.556 0.324 -4.824 1.00 43.14 H new ATOM 0 HG12 ILE A 12 -3.710 1.341 -7.455 1.00 2.43 H new ATOM 0 HG13 ILE A 12 -4.616 0.384 -6.299 1.00 2.43 H new ATOM 0 HG21 ILE A 12 -1.462 2.342 -5.719 1.00 40.03 H new ATOM 0 HG22 ILE A 12 -0.395 0.920 -5.799 1.00 40.03 H new ATOM 0 HG23 ILE A 12 -1.203 1.510 -7.271 1.00 40.03 H new ATOM 0 HD11 ILE A 12 -5.122 2.763 -6.056 1.00 12.33 H new ATOM 0 HD12 ILE A 12 -4.322 2.143 -4.592 1.00 12.33 H new ATOM 0 HD13 ILE A 12 -3.402 3.114 -5.766 1.00 12.33 H new ATOM 196 N VAL A 13 -0.846 -2.010 -4.929 1.00 22.25 N ATOM 197 CA VAL A 13 0.379 -2.658 -4.444 1.00 33.54 C ATOM 198 C VAL A 13 0.819 -3.790 -5.386 1.00 23.14 C ATOM 199 O VAL A 13 1.942 -3.794 -5.891 1.00 42.34 O ATOM 200 CB VAL A 13 0.189 -3.228 -3.011 1.00 61.10 C ATOM 201 CG1 VAL A 13 1.421 -4.017 -2.563 1.00 42.32 C ATOM 202 CG2 VAL A 13 -0.120 -2.105 -2.020 1.00 2.12 C ATOM 0 H VAL A 13 -1.601 -1.977 -4.243 1.00 22.25 H new ATOM 0 HA VAL A 13 1.154 -1.892 -4.420 1.00 33.54 H new ATOM 0 HB VAL A 13 -0.659 -3.912 -3.033 1.00 61.10 H new ATOM 0 HG11 VAL A 13 1.259 -4.404 -1.557 1.00 42.32 H new ATOM 0 HG12 VAL A 13 1.590 -4.848 -3.248 1.00 42.32 H new ATOM 0 HG13 VAL A 13 2.293 -3.362 -2.564 1.00 42.32 H new ATOM 0 HG21 VAL A 13 -0.250 -2.525 -1.023 1.00 2.12 H new ATOM 0 HG22 VAL A 13 0.705 -1.392 -2.009 1.00 2.12 H new ATOM 0 HG23 VAL A 13 -1.036 -1.596 -2.321 1.00 2.12 H new ATOM 212 N GLN A 14 -0.088 -4.735 -5.636 1.00 31.11 N ATOM 213 CA GLN A 14 0.188 -5.865 -6.530 1.00 12.44 C ATOM 214 C GLN A 14 0.583 -5.391 -7.939 1.00 24.44 C ATOM 215 O GLN A 14 1.485 -5.948 -8.566 1.00 62.23 O ATOM 216 CB GLN A 14 -1.038 -6.786 -6.611 1.00 43.34 C ATOM 217 CG GLN A 14 -0.876 -7.946 -7.591 1.00 32.23 C ATOM 218 CD GLN A 14 -2.092 -8.858 -7.628 1.00 24.41 C ATOM 219 OE1 GLN A 14 -3.032 -8.631 -8.378 1.00 10.10 O ATOM 220 NE2 GLN A 14 -2.074 -9.911 -6.836 1.00 71.04 N ATOM 0 H GLN A 14 -1.024 -4.742 -5.231 1.00 31.11 H new ATOM 0 HA GLN A 14 1.031 -6.418 -6.115 1.00 12.44 H new ATOM 0 HB2 GLN A 14 -1.245 -7.187 -5.619 1.00 43.34 H new ATOM 0 HB3 GLN A 14 -1.906 -6.195 -6.903 1.00 43.34 H new ATOM 0 HG2 GLN A 14 -0.694 -7.549 -8.590 1.00 32.23 H new ATOM 0 HG3 GLN A 14 0.002 -8.529 -7.315 1.00 32.23 H new ATOM 0 HE21 GLN A 14 -1.276 -10.074 -6.222 1.00 71.04 H new ATOM 0 HE22 GLN A 14 -2.858 -10.564 -6.837 1.00 71.04 H new ATOM 229 N GLU A 15 -0.091 -4.353 -8.430 1.00 64.15 N ATOM 230 CA GLU A 15 0.186 -3.819 -9.767 1.00 62.51 C ATOM 231 C GLU A 15 1.594 -3.199 -9.831 1.00 54.11 C ATOM 232 O GLU A 15 2.336 -3.410 -10.793 1.00 62.34 O ATOM 233 CB GLU A 15 -0.878 -2.782 -10.156 1.00 13.31 C ATOM 234 CG GLU A 15 -1.014 -2.577 -11.661 1.00 2.45 C ATOM 235 CD GLU A 15 -1.490 -3.832 -12.375 1.00 32.22 C ATOM 236 OE1 GLU A 15 -2.703 -4.122 -12.328 1.00 61.31 O ATOM 237 OE2 GLU A 15 -0.658 -4.539 -12.979 1.00 60.12 O ATOM 0 H GLU A 15 -0.831 -3.864 -7.926 1.00 64.15 H new ATOM 0 HA GLU A 15 0.148 -4.643 -10.480 1.00 62.51 H new ATOM 0 HB2 GLU A 15 -1.841 -3.094 -9.752 1.00 13.31 H new ATOM 0 HB3 GLU A 15 -0.631 -1.828 -9.689 1.00 13.31 H new ATOM 0 HG2 GLU A 15 -1.715 -1.765 -11.853 1.00 2.45 H new ATOM 0 HG3 GLU A 15 -0.052 -2.271 -12.072 1.00 2.45 H new ATOM 244 N ARG A 16 1.961 -2.445 -8.792 1.00 22.35 N ATOM 245 CA ARG A 16 3.316 -1.895 -8.675 1.00 62.21 C ATOM 246 C ARG A 16 4.362 -3.024 -8.702 1.00 73.11 C ATOM 247 O ARG A 16 5.419 -2.892 -9.322 1.00 44.05 O ATOM 248 CB ARG A 16 3.462 -1.082 -7.381 1.00 45.22 C ATOM 249 CG ARG A 16 2.567 0.159 -7.293 1.00 33.40 C ATOM 250 CD ARG A 16 3.032 1.298 -8.205 1.00 20.04 C ATOM 251 NE ARG A 16 2.708 1.074 -9.613 1.00 2.24 N ATOM 252 CZ ARG A 16 3.010 1.908 -10.573 1.00 70.51 C ATOM 253 NH1 ARG A 16 3.624 3.021 -10.319 1.00 74.40 N ATOM 254 NH2 ARG A 16 2.673 1.631 -11.788 1.00 54.43 N ATOM 0 H ARG A 16 1.341 -2.201 -8.020 1.00 22.35 H new ATOM 0 HA ARG A 16 3.486 -1.235 -9.526 1.00 62.21 H new ATOM 0 HB2 ARG A 16 3.241 -1.732 -6.534 1.00 45.22 H new ATOM 0 HB3 ARG A 16 4.502 -0.770 -7.281 1.00 45.22 H new ATOM 0 HG2 ARG A 16 1.546 -0.117 -7.557 1.00 33.40 H new ATOM 0 HG3 ARG A 16 2.545 0.512 -6.262 1.00 33.40 H new ATOM 0 HD2 ARG A 16 2.572 2.230 -7.876 1.00 20.04 H new ATOM 0 HD3 ARG A 16 4.110 1.421 -8.102 1.00 20.04 H new ATOM 0 HE ARG A 16 2.217 0.215 -9.861 1.00 2.24 H new ATOM 0 HH11 ARG A 16 3.878 3.256 -9.359 1.00 74.40 H new ATOM 0 HH12 ARG A 16 3.853 3.662 -11.079 1.00 74.40 H new ATOM 0 HH21 ARG A 16 2.174 0.766 -11.994 1.00 54.43 H new ATOM 0 HH22 ARG A 16 2.906 2.278 -12.542 1.00 54.43 H new ATOM 268 N GLN A 17 4.050 -4.134 -8.032 1.00 31.54 N ATOM 269 CA GLN A 17 4.903 -5.331 -8.062 1.00 51.04 C ATOM 270 C GLN A 17 5.016 -5.888 -9.487 1.00 63.32 C ATOM 271 O GLN A 17 6.089 -6.308 -9.922 1.00 21.21 O ATOM 272 CB GLN A 17 4.344 -6.413 -7.129 1.00 31.42 C ATOM 273 CG GLN A 17 4.254 -5.988 -5.669 1.00 70.23 C ATOM 274 CD GLN A 17 5.592 -5.570 -5.092 1.00 12.45 C ATOM 275 OE1 GLN A 17 5.963 -4.404 -5.126 1.00 71.33 O ATOM 276 NE2 GLN A 17 6.338 -6.520 -4.578 1.00 24.41 N ATOM 0 H GLN A 17 3.212 -4.233 -7.460 1.00 31.54 H new ATOM 0 HA GLN A 17 5.896 -5.041 -7.719 1.00 51.04 H new ATOM 0 HB2 GLN A 17 3.351 -6.699 -7.475 1.00 31.42 H new ATOM 0 HB3 GLN A 17 4.974 -7.300 -7.200 1.00 31.42 H new ATOM 0 HG2 GLN A 17 3.551 -5.160 -5.580 1.00 70.23 H new ATOM 0 HG3 GLN A 17 3.852 -6.812 -5.080 1.00 70.23 H new ATOM 0 HE21 GLN A 17 6.000 -7.482 -4.564 1.00 24.41 H new ATOM 0 HE22 GLN A 17 7.255 -6.296 -4.192 1.00 24.41 H new ATOM 285 N ASN A 18 3.898 -5.885 -10.211 1.00 42.44 N ATOM 286 CA ASN A 18 3.876 -6.340 -11.604 1.00 44.05 C ATOM 287 C ASN A 18 4.800 -5.492 -12.496 1.00 4.45 C ATOM 288 O ASN A 18 5.334 -5.989 -13.491 1.00 73.24 O ATOM 289 CB ASN A 18 2.448 -6.303 -12.159 1.00 42.04 C ATOM 290 CG ASN A 18 1.512 -7.258 -11.444 1.00 55.31 C ATOM 291 OD1 ASN A 18 1.926 -8.297 -10.937 1.00 45.11 O ATOM 292 ND2 ASN A 18 0.240 -6.924 -11.410 1.00 23.11 N ATOM 0 H ASN A 18 2.994 -5.573 -9.857 1.00 42.44 H new ATOM 0 HA ASN A 18 4.243 -7.366 -11.614 1.00 44.05 H new ATOM 0 HB2 ASN A 18 2.057 -5.289 -12.076 1.00 42.04 H new ATOM 0 HB3 ASN A 18 2.470 -6.550 -13.220 1.00 42.04 H new ATOM 0 HD21 ASN A 18 -0.436 -7.536 -10.952 1.00 23.11 H new ATOM 0 HD22 ASN A 18 -0.070 -6.053 -11.841 1.00 23.11 H new ATOM 299 N MET A 19 4.991 -4.226 -12.125 1.00 74.02 N ATOM 300 CA MET A 19 5.833 -3.298 -12.898 1.00 51.32 C ATOM 301 C MET A 19 7.297 -3.775 -13.009 1.00 11.22 C ATOM 302 O MET A 19 7.846 -3.871 -14.109 1.00 2.00 O ATOM 303 CB MET A 19 5.802 -1.901 -12.264 1.00 30.15 C ATOM 304 CG MET A 19 4.410 -1.289 -12.128 1.00 21.54 C ATOM 305 SD MET A 19 3.618 -0.924 -13.714 1.00 24.54 S ATOM 306 CE MET A 19 2.823 -2.484 -14.109 1.00 41.32 C ATOM 0 H MET A 19 4.574 -3.813 -11.291 1.00 74.02 H new ATOM 0 HA MET A 19 5.419 -3.264 -13.906 1.00 51.32 H new ATOM 0 HB2 MET A 19 6.257 -1.956 -11.275 1.00 30.15 H new ATOM 0 HB3 MET A 19 6.420 -1.232 -12.863 1.00 30.15 H new ATOM 0 HG2 MET A 19 3.776 -1.973 -11.564 1.00 21.54 H new ATOM 0 HG3 MET A 19 4.482 -0.369 -11.548 1.00 21.54 H new ATOM 0 HE1 MET A 19 3.356 -2.967 -14.928 1.00 41.32 H new ATOM 0 HE2 MET A 19 2.839 -3.133 -13.233 1.00 41.32 H new ATOM 0 HE3 MET A 19 1.790 -2.301 -14.406 1.00 41.32 H new ATOM 316 N ASP A 20 7.928 -4.066 -11.870 1.00 14.32 N ATOM 317 CA ASP A 20 9.349 -4.454 -11.846 1.00 43.40 C ATOM 318 C ASP A 20 9.526 -5.881 -11.297 1.00 3.44 C ATOM 319 O ASP A 20 8.820 -6.294 -10.374 1.00 44.24 O ATOM 320 CB ASP A 20 10.140 -3.454 -10.986 1.00 52.35 C ATOM 321 CG ASP A 20 11.645 -3.557 -11.169 1.00 72.43 C ATOM 322 OD1 ASP A 20 12.183 -2.888 -12.080 1.00 62.20 O ATOM 323 OD2 ASP A 20 12.305 -4.286 -10.394 1.00 2.15 O ATOM 0 H ASP A 20 7.484 -4.042 -10.952 1.00 14.32 H new ATOM 0 HA ASP A 20 9.730 -4.439 -12.867 1.00 43.40 H new ATOM 0 HB2 ASP A 20 9.820 -2.442 -11.233 1.00 52.35 H new ATOM 0 HB3 ASP A 20 9.897 -3.618 -9.936 1.00 52.35 H new ATOM 328 N ASP A 21 10.467 -6.632 -11.871 1.00 15.50 N ATOM 329 CA ASP A 21 10.751 -7.997 -11.419 1.00 32.04 C ATOM 330 C ASP A 21 11.261 -8.003 -9.967 1.00 63.14 C ATOM 331 O ASP A 21 12.455 -7.832 -9.706 1.00 35.40 O ATOM 332 CB ASP A 21 11.772 -8.662 -12.351 1.00 12.23 C ATOM 333 CG ASP A 21 11.301 -8.686 -13.792 1.00 3.40 C ATOM 334 OD1 ASP A 21 10.470 -9.553 -14.142 1.00 11.12 O ATOM 335 OD2 ASP A 21 11.745 -7.828 -14.580 1.00 35.10 O ATOM 0 H ASP A 21 11.046 -6.319 -12.650 1.00 15.50 H new ATOM 0 HA ASP A 21 9.823 -8.568 -11.451 1.00 32.04 H new ATOM 0 HB2 ASP A 21 12.720 -8.128 -12.289 1.00 12.23 H new ATOM 0 HB3 ASP A 21 11.959 -9.682 -12.014 1.00 12.23 H new ATOM 340 N GLY A 22 10.339 -8.193 -9.029 1.00 44.00 N ATOM 341 CA GLY A 22 10.673 -8.100 -7.613 1.00 72.34 C ATOM 342 C GLY A 22 10.653 -6.657 -7.113 1.00 63.30 C ATOM 343 O GLY A 22 11.559 -6.220 -6.402 1.00 70.32 O ATOM 0 H GLY A 22 9.361 -8.411 -9.222 1.00 44.00 H new ATOM 0 HA2 GLY A 22 9.966 -8.694 -7.034 1.00 72.34 H new ATOM 0 HA3 GLY A 22 11.661 -8.528 -7.445 1.00 72.34 H new ATOM 347 N ALA A 23 9.631 -5.910 -7.523 1.00 3.55 N ATOM 348 CA ALA A 23 9.479 -4.504 -7.137 1.00 42.02 C ATOM 349 C ALA A 23 9.186 -4.315 -5.639 1.00 21.33 C ATOM 350 O ALA A 23 8.590 -5.172 -4.990 1.00 62.55 O ATOM 351 CB ALA A 23 8.354 -3.868 -7.950 1.00 50.01 C ATOM 0 H ALA A 23 8.887 -6.257 -8.129 1.00 3.55 H new ATOM 0 HA ALA A 23 10.433 -4.018 -7.343 1.00 42.02 H new ATOM 0 HB1 ALA A 23 8.243 -2.823 -7.662 1.00 50.01 H new ATOM 0 HB2 ALA A 23 8.594 -3.928 -9.012 1.00 50.01 H new ATOM 0 HB3 ALA A 23 7.421 -4.399 -7.758 1.00 50.01 H new ATOM 357 N PRO A 24 9.674 -3.209 -5.054 1.00 42.40 N ATOM 358 CA PRO A 24 9.154 -2.672 -3.802 1.00 71.53 C ATOM 359 C PRO A 24 8.206 -1.474 -4.050 1.00 45.12 C ATOM 360 O PRO A 24 8.544 -0.545 -4.790 1.00 60.10 O ATOM 361 CB PRO A 24 10.441 -2.232 -3.104 1.00 42.02 C ATOM 362 CG PRO A 24 11.365 -1.816 -4.218 1.00 63.30 C ATOM 363 CD PRO A 24 10.841 -2.438 -5.502 1.00 51.03 C ATOM 0 HA PRO A 24 8.556 -3.380 -3.228 1.00 71.53 H new ATOM 0 HB2 PRO A 24 10.255 -1.407 -2.416 1.00 42.02 H new ATOM 0 HB3 PRO A 24 10.870 -3.045 -2.518 1.00 42.02 H new ATOM 0 HG2 PRO A 24 11.398 -0.730 -4.304 1.00 63.30 H new ATOM 0 HG3 PRO A 24 12.383 -2.151 -4.017 1.00 63.30 H new ATOM 0 HD2 PRO A 24 10.564 -1.678 -6.233 1.00 51.03 H new ATOM 0 HD3 PRO A 24 11.588 -3.077 -5.973 1.00 51.03 H new ATOM 371 N VAL A 25 7.030 -1.491 -3.431 1.00 20.34 N ATOM 372 CA VAL A 25 6.024 -0.440 -3.656 1.00 21.01 C ATOM 373 C VAL A 25 6.337 0.836 -2.861 1.00 15.31 C ATOM 374 O VAL A 25 6.739 0.780 -1.699 1.00 64.21 O ATOM 375 CB VAL A 25 4.604 -0.927 -3.272 1.00 2.51 C ATOM 376 CG1 VAL A 25 3.558 0.146 -3.569 1.00 72.45 C ATOM 377 CG2 VAL A 25 4.261 -2.226 -3.992 1.00 42.13 C ATOM 0 H VAL A 25 6.744 -2.214 -2.771 1.00 20.34 H new ATOM 0 HA VAL A 25 6.058 -0.211 -4.721 1.00 21.01 H new ATOM 0 HB VAL A 25 4.596 -1.120 -2.199 1.00 2.51 H new ATOM 0 HG11 VAL A 25 2.570 -0.222 -3.290 1.00 72.45 H new ATOM 0 HG12 VAL A 25 3.786 1.045 -2.996 1.00 72.45 H new ATOM 0 HG13 VAL A 25 3.570 0.382 -4.633 1.00 72.45 H new ATOM 0 HG21 VAL A 25 3.259 -2.547 -3.706 1.00 42.13 H new ATOM 0 HG22 VAL A 25 4.296 -2.065 -5.069 1.00 42.13 H new ATOM 0 HG23 VAL A 25 4.982 -2.996 -3.716 1.00 42.13 H new ATOM 387 N LYS A 26 6.150 1.989 -3.501 1.00 11.01 N ATOM 388 CA LYS A 26 6.349 3.284 -2.845 1.00 65.53 C ATOM 389 C LYS A 26 5.043 3.760 -2.190 1.00 31.13 C ATOM 390 O LYS A 26 3.973 3.704 -2.804 1.00 2.25 O ATOM 391 CB LYS A 26 6.829 4.354 -3.846 1.00 33.20 C ATOM 392 CG LYS A 26 8.114 4.011 -4.607 1.00 43.22 C ATOM 393 CD LYS A 26 7.876 2.985 -5.716 1.00 71.43 C ATOM 394 CE LYS A 26 9.103 2.813 -6.607 1.00 23.23 C ATOM 395 NZ LYS A 26 9.441 4.062 -7.342 1.00 41.21 N ATOM 0 H LYS A 26 5.860 2.055 -4.477 1.00 11.01 H new ATOM 0 HA LYS A 26 7.116 3.148 -2.082 1.00 65.53 H new ATOM 0 HB2 LYS A 26 6.034 4.532 -4.570 1.00 33.20 H new ATOM 0 HB3 LYS A 26 6.984 5.288 -3.307 1.00 33.20 H new ATOM 0 HG2 LYS A 26 8.531 4.920 -5.040 1.00 43.22 H new ATOM 0 HG3 LYS A 26 8.855 3.622 -3.908 1.00 43.22 H new ATOM 0 HD2 LYS A 26 7.613 2.025 -5.272 1.00 71.43 H new ATOM 0 HD3 LYS A 26 7.027 3.298 -6.324 1.00 71.43 H new ATOM 0 HE2 LYS A 26 9.954 2.511 -5.997 1.00 23.23 H new ATOM 0 HE3 LYS A 26 8.922 2.010 -7.322 1.00 23.23 H new ATOM 0 HZ1 LYS A 26 10.078 3.838 -8.133 1.00 41.21 H new ATOM 0 HZ2 LYS A 26 8.570 4.494 -7.711 1.00 41.21 H new ATOM 0 HZ3 LYS A 26 9.912 4.728 -6.697 1.00 41.21 H new ATOM 409 N THR A 27 5.134 4.231 -0.948 1.00 42.34 N ATOM 410 CA THR A 27 3.964 4.766 -0.231 1.00 63.52 C ATOM 411 C THR A 27 3.281 5.900 -1.024 1.00 24.44 C ATOM 412 O THR A 27 2.074 6.121 -0.907 1.00 45.32 O ATOM 413 CB THR A 27 4.359 5.291 1.177 1.00 4.10 C ATOM 414 OG1 THR A 27 5.014 4.253 1.926 1.00 10.40 O ATOM 415 CG2 THR A 27 3.137 5.771 1.956 1.00 71.23 C ATOM 0 H THR A 27 6.002 4.256 -0.412 1.00 42.34 H new ATOM 0 HA THR A 27 3.260 3.941 -0.121 1.00 63.52 H new ATOM 0 HB THR A 27 5.036 6.133 1.036 1.00 4.10 H new ATOM 0 HG1 THR A 27 5.260 4.594 2.811 1.00 10.40 H new ATOM 0 HG21 THR A 27 3.449 6.132 2.936 1.00 71.23 H new ATOM 0 HG22 THR A 27 2.652 6.580 1.409 1.00 71.23 H new ATOM 0 HG23 THR A 27 2.437 4.945 2.079 1.00 71.23 H new ATOM 423 N ARG A 28 4.066 6.604 -1.839 1.00 51.43 N ATOM 424 CA ARG A 28 3.556 7.710 -2.661 1.00 70.41 C ATOM 425 C ARG A 28 2.555 7.227 -3.724 1.00 11.41 C ATOM 426 O ARG A 28 1.431 7.723 -3.799 1.00 32.41 O ATOM 427 CB ARG A 28 4.732 8.434 -3.333 1.00 1.20 C ATOM 428 CG ARG A 28 5.724 9.039 -2.344 1.00 51.10 C ATOM 429 CD ARG A 28 5.061 10.095 -1.471 1.00 24.31 C ATOM 430 NE ARG A 28 5.956 10.603 -0.438 1.00 40.41 N ATOM 431 CZ ARG A 28 5.704 11.658 0.290 1.00 44.32 C ATOM 432 NH1 ARG A 28 4.628 12.353 0.095 1.00 45.34 N ATOM 433 NH2 ARG A 28 6.535 12.017 1.209 1.00 11.01 N ATOM 0 H ARG A 28 5.065 6.429 -1.950 1.00 51.43 H new ATOM 0 HA ARG A 28 3.023 8.397 -2.004 1.00 70.41 H new ATOM 0 HB2 ARG A 28 5.259 7.732 -3.979 1.00 1.20 H new ATOM 0 HB3 ARG A 28 4.342 9.225 -3.973 1.00 1.20 H new ATOM 0 HG2 ARG A 28 6.139 8.252 -1.714 1.00 51.10 H new ATOM 0 HG3 ARG A 28 6.557 9.484 -2.888 1.00 51.10 H new ATOM 0 HD2 ARG A 28 4.726 10.922 -2.097 1.00 24.31 H new ATOM 0 HD3 ARG A 28 4.173 9.670 -1.002 1.00 24.31 H new ATOM 0 HE ARG A 28 6.831 10.105 -0.274 1.00 40.41 H new ATOM 0 HH11 ARG A 28 3.968 12.078 -0.633 1.00 45.34 H new ATOM 0 HH12 ARG A 28 4.441 13.175 0.669 1.00 45.34 H new ATOM 0 HH21 ARG A 28 7.386 11.478 1.366 1.00 11.01 H new ATOM 0 HH22 ARG A 28 6.341 12.840 1.779 1.00 11.01 H new ATOM 447 N ASP A 29 2.979 6.259 -4.539 1.00 71.20 N ATOM 448 CA ASP A 29 2.148 5.702 -5.615 1.00 52.33 C ATOM 449 C ASP A 29 0.744 5.315 -5.121 1.00 45.54 C ATOM 450 O ASP A 29 -0.268 5.710 -5.708 1.00 42.23 O ATOM 451 CB ASP A 29 2.839 4.471 -6.216 1.00 24.31 C ATOM 452 CG ASP A 29 4.159 4.806 -6.889 1.00 72.41 C ATOM 453 OD1 ASP A 29 4.986 5.508 -6.270 1.00 41.33 O ATOM 454 OD2 ASP A 29 4.376 4.370 -8.038 1.00 24.05 O ATOM 0 H ASP A 29 3.906 5.838 -4.474 1.00 71.20 H new ATOM 0 HA ASP A 29 2.030 6.476 -6.374 1.00 52.33 H new ATOM 0 HB2 ASP A 29 3.014 3.738 -5.429 1.00 24.31 H new ATOM 0 HB3 ASP A 29 2.174 4.006 -6.943 1.00 24.31 H new ATOM 459 N ILE A 30 0.695 4.556 -4.029 1.00 13.54 N ATOM 460 CA ILE A 30 -0.572 4.063 -3.478 1.00 15.24 C ATOM 461 C ILE A 30 -1.528 5.214 -3.128 1.00 61.32 C ATOM 462 O ILE A 30 -2.650 5.279 -3.634 1.00 4.41 O ATOM 463 CB ILE A 30 -0.340 3.211 -2.208 1.00 71.42 C ATOM 464 CG1 ILE A 30 0.684 2.097 -2.481 1.00 31.54 C ATOM 465 CG2 ILE A 30 -1.662 2.621 -1.714 1.00 4.14 C ATOM 466 CD1 ILE A 30 1.031 1.272 -1.257 1.00 5.02 C ATOM 0 H ILE A 30 1.520 4.266 -3.504 1.00 13.54 H new ATOM 0 HA ILE A 30 -1.024 3.446 -4.255 1.00 15.24 H new ATOM 0 HB ILE A 30 0.062 3.857 -1.428 1.00 71.42 H new ATOM 0 HG12 ILE A 30 0.291 1.436 -3.254 1.00 31.54 H new ATOM 0 HG13 ILE A 30 1.596 2.544 -2.877 1.00 31.54 H new ATOM 0 HG21 ILE A 30 -1.482 2.024 -0.820 1.00 4.14 H new ATOM 0 HG22 ILE A 30 -2.355 3.428 -1.478 1.00 4.14 H new ATOM 0 HG23 ILE A 30 -2.092 1.989 -2.492 1.00 4.14 H new ATOM 0 HD11 ILE A 30 1.758 0.507 -1.528 1.00 5.02 H new ATOM 0 HD12 ILE A 30 1.455 1.920 -0.490 1.00 5.02 H new ATOM 0 HD13 ILE A 30 0.130 0.795 -0.872 1.00 5.02 H new ATOM 478 N ALA A 31 -1.074 6.120 -2.261 1.00 2.02 N ATOM 479 CA ALA A 31 -1.890 7.261 -1.832 1.00 14.41 C ATOM 480 C ALA A 31 -2.329 8.120 -3.026 1.00 61.22 C ATOM 481 O ALA A 31 -3.501 8.494 -3.143 1.00 13.43 O ATOM 482 CB ALA A 31 -1.121 8.113 -0.826 1.00 14.05 C ATOM 0 H ALA A 31 -0.145 6.087 -1.841 1.00 2.02 H new ATOM 0 HA ALA A 31 -2.787 6.867 -1.355 1.00 14.41 H new ATOM 0 HB1 ALA A 31 -1.738 8.956 -0.516 1.00 14.05 H new ATOM 0 HB2 ALA A 31 -0.869 7.508 0.045 1.00 14.05 H new ATOM 0 HB3 ALA A 31 -0.206 8.484 -1.288 1.00 14.05 H new ATOM 488 N ASP A 32 -1.383 8.401 -3.915 1.00 31.53 N ATOM 489 CA ASP A 32 -1.627 9.246 -5.086 1.00 3.20 C ATOM 490 C ASP A 32 -2.694 8.641 -6.019 1.00 75.31 C ATOM 491 O ASP A 32 -3.571 9.348 -6.520 1.00 51.31 O ATOM 492 CB ASP A 32 -0.305 9.444 -5.837 1.00 53.54 C ATOM 493 CG ASP A 32 -0.390 10.493 -6.926 1.00 14.22 C ATOM 494 OD1 ASP A 32 -0.422 11.699 -6.592 1.00 41.12 O ATOM 495 OD2 ASP A 32 -0.397 10.126 -8.120 1.00 51.51 O ATOM 0 H ASP A 32 -0.427 8.052 -3.848 1.00 31.53 H new ATOM 0 HA ASP A 32 -2.012 10.208 -4.748 1.00 3.20 H new ATOM 0 HB2 ASP A 32 0.470 9.729 -5.126 1.00 53.54 H new ATOM 0 HB3 ASP A 32 0.001 8.495 -6.278 1.00 53.54 H new ATOM 500 N ALA A 33 -2.621 7.327 -6.240 1.00 14.22 N ATOM 501 CA ALA A 33 -3.553 6.639 -7.147 1.00 44.54 C ATOM 502 C ALA A 33 -4.923 6.370 -6.493 1.00 42.02 C ATOM 503 O ALA A 33 -5.965 6.536 -7.125 1.00 73.24 O ATOM 504 CB ALA A 33 -2.934 5.333 -7.635 1.00 40.11 C ATOM 0 H ALA A 33 -1.929 6.716 -5.806 1.00 14.22 H new ATOM 0 HA ALA A 33 -3.730 7.301 -7.995 1.00 44.54 H new ATOM 0 HB1 ALA A 33 -3.630 4.829 -8.306 1.00 40.11 H new ATOM 0 HB2 ALA A 33 -2.007 5.546 -8.167 1.00 40.11 H new ATOM 0 HB3 ALA A 33 -2.723 4.689 -6.781 1.00 40.11 H new ATOM 510 N ALA A 34 -4.915 5.957 -5.227 1.00 75.54 N ATOM 511 CA ALA A 34 -6.155 5.601 -4.516 1.00 70.15 C ATOM 512 C ALA A 34 -6.984 6.836 -4.123 1.00 54.30 C ATOM 513 O ALA A 34 -8.182 6.729 -3.858 1.00 21.33 O ATOM 514 CB ALA A 34 -5.826 4.779 -3.275 1.00 35.35 C ATOM 0 H ALA A 34 -4.068 5.859 -4.668 1.00 75.54 H new ATOM 0 HA ALA A 34 -6.762 5.010 -5.202 1.00 70.15 H new ATOM 0 HB1 ALA A 34 -6.748 4.520 -2.755 1.00 35.35 H new ATOM 0 HB2 ALA A 34 -5.307 3.867 -3.570 1.00 35.35 H new ATOM 0 HB3 ALA A 34 -5.187 5.362 -2.612 1.00 35.35 H new ATOM 520 N GLY A 35 -6.344 8.005 -4.082 1.00 54.34 N ATOM 521 CA GLY A 35 -7.034 9.229 -3.674 1.00 73.32 C ATOM 522 C GLY A 35 -6.968 9.472 -2.168 1.00 61.23 C ATOM 523 O GLY A 35 -7.735 10.270 -1.622 1.00 12.43 O ATOM 0 H GLY A 35 -5.361 8.130 -4.323 1.00 54.34 H new ATOM 0 HA2 GLY A 35 -6.593 10.080 -4.194 1.00 73.32 H new ATOM 0 HA3 GLY A 35 -8.078 9.172 -3.983 1.00 73.32 H new ATOM 527 N LEU A 36 -6.043 8.788 -1.499 1.00 54.44 N ATOM 528 CA LEU A 36 -5.882 8.900 -0.044 1.00 74.20 C ATOM 529 C LEU A 36 -4.626 9.706 0.318 1.00 45.34 C ATOM 530 O LEU A 36 -3.809 10.027 -0.544 1.00 63.12 O ATOM 531 CB LEU A 36 -5.793 7.499 0.586 1.00 52.44 C ATOM 532 CG LEU A 36 -7.027 6.604 0.391 1.00 4.02 C ATOM 533 CD1 LEU A 36 -6.779 5.211 0.963 1.00 25.03 C ATOM 534 CD2 LEU A 36 -8.256 7.238 1.037 1.00 65.31 C ATOM 0 H LEU A 36 -5.387 8.145 -1.942 1.00 54.44 H new ATOM 0 HA LEU A 36 -6.753 9.425 0.349 1.00 74.20 H new ATOM 0 HB2 LEU A 36 -4.926 6.987 0.169 1.00 52.44 H new ATOM 0 HB3 LEU A 36 -5.613 7.612 1.655 1.00 52.44 H new ATOM 0 HG LEU A 36 -7.212 6.506 -0.679 1.00 4.02 H new ATOM 0 HD11 LEU A 36 -7.665 4.594 0.814 1.00 25.03 H new ATOM 0 HD12 LEU A 36 -5.930 4.755 0.455 1.00 25.03 H new ATOM 0 HD13 LEU A 36 -6.565 5.288 2.029 1.00 25.03 H new ATOM 0 HD21 LEU A 36 -9.120 6.590 0.889 1.00 65.31 H new ATOM 0 HD22 LEU A 36 -8.079 7.369 2.105 1.00 65.31 H new ATOM 0 HD23 LEU A 36 -8.448 8.209 0.580 1.00 65.31 H new ATOM 546 N SER A 37 -4.482 10.029 1.599 1.00 1.14 N ATOM 547 CA SER A 37 -3.290 10.732 2.089 1.00 63.12 C ATOM 548 C SER A 37 -2.246 9.744 2.626 1.00 24.32 C ATOM 549 O SER A 37 -2.568 8.596 2.947 1.00 10.25 O ATOM 550 CB SER A 37 -3.667 11.733 3.186 1.00 45.44 C ATOM 551 OG SER A 37 -2.514 12.374 3.707 1.00 53.33 O ATOM 0 H SER A 37 -5.172 9.818 2.320 1.00 1.14 H new ATOM 0 HA SER A 37 -2.856 11.272 1.247 1.00 63.12 H new ATOM 0 HB2 SER A 37 -4.351 12.479 2.783 1.00 45.44 H new ATOM 0 HB3 SER A 37 -4.195 11.217 3.988 1.00 45.44 H new ATOM 0 HG SER A 37 -2.573 12.409 4.685 1.00 53.33 H new ATOM 557 N ILE A 38 -1.004 10.210 2.748 1.00 35.34 N ATOM 558 CA ILE A 38 0.125 9.351 3.130 1.00 3.14 C ATOM 559 C ILE A 38 -0.101 8.643 4.479 1.00 63.12 C ATOM 560 O ILE A 38 0.093 7.429 4.585 1.00 24.14 O ATOM 561 CB ILE A 38 1.451 10.157 3.187 1.00 31.24 C ATOM 562 CG1 ILE A 38 1.726 10.836 1.833 1.00 53.11 C ATOM 563 CG2 ILE A 38 2.624 9.255 3.586 1.00 22.31 C ATOM 564 CD1 ILE A 38 1.887 9.866 0.676 1.00 55.30 C ATOM 0 H ILE A 38 -0.749 11.184 2.587 1.00 35.34 H new ATOM 0 HA ILE A 38 0.198 8.587 2.356 1.00 3.14 H new ATOM 0 HB ILE A 38 1.346 10.930 3.948 1.00 31.24 H new ATOM 0 HG12 ILE A 38 0.908 11.520 1.609 1.00 53.11 H new ATOM 0 HG13 ILE A 38 2.631 11.438 1.917 1.00 53.11 H new ATOM 0 HG21 ILE A 38 3.541 9.844 3.619 1.00 22.31 H new ATOM 0 HG22 ILE A 38 2.434 8.825 4.569 1.00 22.31 H new ATOM 0 HG23 ILE A 38 2.733 8.454 2.854 1.00 22.31 H new ATOM 0 HD11 ILE A 38 2.078 10.423 -0.242 1.00 55.30 H new ATOM 0 HD12 ILE A 38 2.724 9.197 0.876 1.00 55.30 H new ATOM 0 HD13 ILE A 38 0.974 9.281 0.562 1.00 55.30 H new ATOM 576 N TYR A 39 -0.508 9.394 5.508 1.00 71.42 N ATOM 577 CA TYR A 39 -0.748 8.807 6.839 1.00 64.11 C ATOM 578 C TYR A 39 -1.837 7.728 6.777 1.00 43.11 C ATOM 579 O TYR A 39 -1.691 6.647 7.346 1.00 52.34 O ATOM 580 CB TYR A 39 -1.138 9.893 7.864 1.00 1.11 C ATOM 581 CG TYR A 39 -2.543 10.453 7.686 1.00 64.45 C ATOM 582 CD1 TYR A 39 -2.811 11.435 6.740 1.00 64.40 C ATOM 583 CD2 TYR A 39 -3.605 9.986 8.458 1.00 1.53 C ATOM 584 CE1 TYR A 39 -4.090 11.929 6.568 1.00 4.12 C ATOM 585 CE2 TYR A 39 -4.884 10.481 8.293 1.00 20.11 C ATOM 586 CZ TYR A 39 -5.121 11.452 7.344 1.00 30.51 C ATOM 587 OH TYR A 39 -6.395 11.941 7.163 1.00 51.21 O ATOM 0 H TYR A 39 -0.678 10.398 5.451 1.00 71.42 H new ATOM 0 HA TYR A 39 0.183 8.343 7.164 1.00 64.11 H new ATOM 0 HB2 TYR A 39 -1.051 9.476 8.867 1.00 1.11 H new ATOM 0 HB3 TYR A 39 -0.422 10.712 7.796 1.00 1.11 H new ATOM 0 HD1 TYR A 39 -2.007 11.818 6.129 1.00 64.40 H new ATOM 0 HD2 TYR A 39 -3.425 9.222 9.200 1.00 1.53 H new ATOM 0 HE1 TYR A 39 -4.280 12.689 5.825 1.00 4.12 H new ATOM 0 HE2 TYR A 39 -5.693 10.109 8.904 1.00 20.11 H new ATOM 0 HH TYR A 39 -7.007 11.500 7.789 1.00 51.21 H new ATOM 597 N GLN A 40 -2.919 8.031 6.056 1.00 64.44 N ATOM 598 CA GLN A 40 -4.062 7.122 5.932 1.00 74.33 C ATOM 599 C GLN A 40 -3.623 5.769 5.361 1.00 14.31 C ATOM 600 O GLN A 40 -3.895 4.707 5.930 1.00 11.53 O ATOM 601 CB GLN A 40 -5.124 7.751 5.017 1.00 5.01 C ATOM 602 CG GLN A 40 -6.463 7.023 5.019 1.00 14.40 C ATOM 603 CD GLN A 40 -7.188 7.150 6.348 1.00 34.41 C ATOM 604 OE1 GLN A 40 -7.029 6.326 7.241 1.00 42.15 O ATOM 605 NE2 GLN A 40 -7.978 8.194 6.489 1.00 31.30 N ATOM 0 H GLN A 40 -3.028 8.907 5.545 1.00 64.44 H new ATOM 0 HA GLN A 40 -4.483 6.957 6.924 1.00 74.33 H new ATOM 0 HB2 GLN A 40 -5.285 8.785 5.324 1.00 5.01 H new ATOM 0 HB3 GLN A 40 -4.739 7.777 3.998 1.00 5.01 H new ATOM 0 HG2 GLN A 40 -7.093 7.424 4.225 1.00 14.40 H new ATOM 0 HG3 GLN A 40 -6.301 5.969 4.796 1.00 14.40 H new ATOM 0 HE21 GLN A 40 -8.086 8.859 5.723 1.00 31.30 H new ATOM 0 HE22 GLN A 40 -8.482 8.337 7.364 1.00 31.30 H new ATOM 614 N VAL A 41 -2.926 5.823 4.231 1.00 30.40 N ATOM 615 CA VAL A 41 -2.410 4.622 3.585 1.00 24.03 C ATOM 616 C VAL A 41 -1.456 3.853 4.511 1.00 13.22 C ATOM 617 O VAL A 41 -1.578 2.639 4.659 1.00 15.02 O ATOM 618 CB VAL A 41 -1.690 4.968 2.259 1.00 13.14 C ATOM 619 CG1 VAL A 41 -1.106 3.718 1.605 1.00 64.54 C ATOM 620 CG2 VAL A 41 -2.652 5.669 1.306 1.00 1.30 C ATOM 0 H VAL A 41 -2.705 6.690 3.742 1.00 30.40 H new ATOM 0 HA VAL A 41 -3.265 3.984 3.364 1.00 24.03 H new ATOM 0 HB VAL A 41 -0.864 5.642 2.487 1.00 13.14 H new ATOM 0 HG11 VAL A 41 -0.607 3.993 0.676 1.00 64.54 H new ATOM 0 HG12 VAL A 41 -0.386 3.256 2.281 1.00 64.54 H new ATOM 0 HG13 VAL A 41 -1.908 3.011 1.391 1.00 64.54 H new ATOM 0 HG21 VAL A 41 -2.134 5.907 0.377 1.00 1.30 H new ATOM 0 HG22 VAL A 41 -3.496 5.013 1.093 1.00 1.30 H new ATOM 0 HG23 VAL A 41 -3.014 6.588 1.766 1.00 1.30 H new ATOM 630 N ARG A 42 -0.527 4.565 5.155 1.00 34.32 N ATOM 631 CA ARG A 42 0.428 3.933 6.078 1.00 72.52 C ATOM 632 C ARG A 42 -0.279 3.197 7.228 1.00 50.23 C ATOM 633 O ARG A 42 0.249 2.222 7.769 1.00 1.33 O ATOM 634 CB ARG A 42 1.413 4.965 6.646 1.00 35.35 C ATOM 635 CG ARG A 42 2.376 5.538 5.611 1.00 45.03 C ATOM 636 CD ARG A 42 3.447 6.416 6.256 1.00 40.44 C ATOM 637 NE ARG A 42 2.886 7.591 6.927 1.00 10.33 N ATOM 638 CZ ARG A 42 2.966 7.819 8.212 1.00 72.21 C ATOM 639 NH1 ARG A 42 3.509 6.953 9.008 1.00 42.33 N ATOM 640 NH2 ARG A 42 2.492 8.918 8.702 1.00 43.04 N ATOM 0 H ARG A 42 -0.414 5.574 5.057 1.00 34.32 H new ATOM 0 HA ARG A 42 0.982 3.195 5.497 1.00 72.52 H new ATOM 0 HB2 ARG A 42 0.848 5.783 7.094 1.00 35.35 H new ATOM 0 HB3 ARG A 42 1.990 4.500 7.446 1.00 35.35 H new ATOM 0 HG2 ARG A 42 2.853 4.722 5.068 1.00 45.03 H new ATOM 0 HG3 ARG A 42 1.818 6.123 4.880 1.00 45.03 H new ATOM 0 HD2 ARG A 42 4.010 5.824 6.978 1.00 40.44 H new ATOM 0 HD3 ARG A 42 4.153 6.742 5.492 1.00 40.44 H new ATOM 0 HE ARG A 42 2.399 8.279 6.352 1.00 10.33 H new ATOM 0 HH11 ARG A 42 3.881 6.080 8.634 1.00 42.33 H new ATOM 0 HH12 ARG A 42 3.565 7.144 10.008 1.00 42.33 H new ATOM 0 HH21 ARG A 42 2.057 9.605 8.086 1.00 43.04 H new ATOM 0 HH22 ARG A 42 2.553 9.098 9.704 1.00 43.04 H new ATOM 654 N LEU A 43 -1.467 3.669 7.607 1.00 4.23 N ATOM 655 CA LEU A 43 -2.285 2.981 8.613 1.00 43.23 C ATOM 656 C LEU A 43 -2.755 1.613 8.093 1.00 43.32 C ATOM 657 O LEU A 43 -2.567 0.587 8.748 1.00 23.13 O ATOM 658 CB LEU A 43 -3.502 3.837 9.005 1.00 72.11 C ATOM 659 CG LEU A 43 -3.178 5.184 9.672 1.00 65.31 C ATOM 660 CD1 LEU A 43 -4.459 5.936 10.027 1.00 13.13 C ATOM 661 CD2 LEU A 43 -2.305 4.976 10.907 1.00 13.12 C ATOM 0 H LEU A 43 -1.885 4.522 7.236 1.00 4.23 H new ATOM 0 HA LEU A 43 -1.665 2.826 9.496 1.00 43.23 H new ATOM 0 HB2 LEU A 43 -4.093 4.028 8.109 1.00 72.11 H new ATOM 0 HB3 LEU A 43 -4.129 3.257 9.683 1.00 72.11 H new ATOM 0 HG LEU A 43 -2.619 5.792 8.961 1.00 65.31 H new ATOM 0 HD11 LEU A 43 -4.205 6.886 10.498 1.00 13.13 H new ATOM 0 HD12 LEU A 43 -5.034 6.123 9.120 1.00 13.13 H new ATOM 0 HD13 LEU A 43 -5.053 5.337 10.717 1.00 13.13 H new ATOM 0 HD21 LEU A 43 -2.087 5.941 11.365 1.00 13.12 H new ATOM 0 HD22 LEU A 43 -2.832 4.345 11.623 1.00 13.12 H new ATOM 0 HD23 LEU A 43 -1.372 4.493 10.616 1.00 13.12 H new ATOM 673 N TYR A 44 -3.364 1.606 6.906 1.00 40.15 N ATOM 674 CA TYR A 44 -3.828 0.356 6.285 1.00 51.24 C ATOM 675 C TYR A 44 -2.654 -0.590 5.971 1.00 23.30 C ATOM 676 O TYR A 44 -2.746 -1.801 6.180 1.00 22.51 O ATOM 677 CB TYR A 44 -4.632 0.653 5.011 1.00 74.43 C ATOM 678 CG TYR A 44 -5.957 1.349 5.272 1.00 25.15 C ATOM 679 CD1 TYR A 44 -7.075 0.627 5.676 1.00 63.51 C ATOM 680 CD2 TYR A 44 -6.091 2.726 5.121 1.00 21.25 C ATOM 681 CE1 TYR A 44 -8.281 1.253 5.924 1.00 72.42 C ATOM 682 CE2 TYR A 44 -7.295 3.359 5.364 1.00 42.10 C ATOM 683 CZ TYR A 44 -8.387 2.619 5.766 1.00 74.22 C ATOM 684 OH TYR A 44 -9.591 3.246 6.013 1.00 62.32 O ATOM 0 H TYR A 44 -3.548 2.444 6.355 1.00 40.15 H new ATOM 0 HA TYR A 44 -4.477 -0.147 7.002 1.00 51.24 H new ATOM 0 HB2 TYR A 44 -4.030 1.275 4.349 1.00 74.43 H new ATOM 0 HB3 TYR A 44 -4.821 -0.283 4.485 1.00 74.43 H new ATOM 0 HD1 TYR A 44 -6.999 -0.443 5.798 1.00 63.51 H new ATOM 0 HD2 TYR A 44 -5.238 3.310 4.808 1.00 21.25 H new ATOM 0 HE1 TYR A 44 -9.137 0.675 6.240 1.00 72.42 H new ATOM 0 HE2 TYR A 44 -7.380 4.428 5.240 1.00 42.10 H new ATOM 0 HH TYR A 44 -9.497 4.209 5.856 1.00 62.32 H new ATOM 694 N LEU A 45 -1.547 -0.030 5.476 1.00 64.45 N ATOM 695 CA LEU A 45 -0.338 -0.818 5.189 1.00 34.03 C ATOM 696 C LEU A 45 0.231 -1.444 6.471 1.00 21.34 C ATOM 697 O LEU A 45 0.716 -2.577 6.463 1.00 3.41 O ATOM 698 CB LEU A 45 0.730 0.061 4.516 1.00 5.40 C ATOM 699 CG LEU A 45 0.322 0.698 3.178 1.00 62.44 C ATOM 700 CD1 LEU A 45 1.454 1.557 2.623 1.00 20.32 C ATOM 701 CD2 LEU A 45 -0.093 -0.367 2.167 1.00 62.30 C ATOM 0 H LEU A 45 -1.460 0.964 5.265 1.00 64.45 H new ATOM 0 HA LEU A 45 -0.617 -1.622 4.508 1.00 34.03 H new ATOM 0 HB2 LEU A 45 1.007 0.857 5.207 1.00 5.40 H new ATOM 0 HB3 LEU A 45 1.622 -0.544 4.352 1.00 5.40 H new ATOM 0 HG LEU A 45 -0.539 1.341 3.360 1.00 62.44 H new ATOM 0 HD11 LEU A 45 1.145 1.999 1.676 1.00 20.32 H new ATOM 0 HD12 LEU A 45 1.691 2.350 3.333 1.00 20.32 H new ATOM 0 HD13 LEU A 45 2.336 0.937 2.463 1.00 20.32 H new ATOM 0 HD21 LEU A 45 -0.377 0.112 1.230 1.00 62.30 H new ATOM 0 HD22 LEU A 45 0.742 -1.045 1.990 1.00 62.30 H new ATOM 0 HD23 LEU A 45 -0.941 -0.929 2.558 1.00 62.30 H new ATOM 713 N GLU A 46 0.169 -0.695 7.572 1.00 23.42 N ATOM 714 CA GLU A 46 0.599 -1.199 8.881 1.00 74.02 C ATOM 715 C GLU A 46 -0.238 -2.421 9.296 1.00 71.04 C ATOM 716 O GLU A 46 0.296 -3.415 9.796 1.00 52.05 O ATOM 717 CB GLU A 46 0.481 -0.093 9.939 1.00 73.24 C ATOM 718 CG GLU A 46 1.007 -0.487 11.317 1.00 34.13 C ATOM 719 CD GLU A 46 0.833 0.618 12.349 1.00 24.42 C ATOM 720 OE1 GLU A 46 1.636 1.578 12.345 1.00 1.11 O ATOM 721 OE2 GLU A 46 -0.113 0.538 13.161 1.00 14.44 O ATOM 0 H GLU A 46 -0.175 0.265 7.586 1.00 23.42 H new ATOM 0 HA GLU A 46 1.642 -1.507 8.805 1.00 74.02 H new ATOM 0 HB2 GLU A 46 1.025 0.786 9.592 1.00 73.24 H new ATOM 0 HB3 GLU A 46 -0.566 0.196 10.031 1.00 73.24 H new ATOM 0 HG2 GLU A 46 0.487 -1.382 11.658 1.00 34.13 H new ATOM 0 HG3 GLU A 46 2.064 -0.743 11.239 1.00 34.13 H new ATOM 728 N GLN A 47 -1.548 -2.342 9.070 1.00 52.52 N ATOM 729 CA GLN A 47 -2.448 -3.467 9.346 1.00 4.45 C ATOM 730 C GLN A 47 -2.091 -4.683 8.474 1.00 62.12 C ATOM 731 O GLN A 47 -1.901 -5.789 8.981 1.00 71.33 O ATOM 732 CB GLN A 47 -3.910 -3.061 9.105 1.00 55.35 C ATOM 733 CG GLN A 47 -4.390 -1.876 9.946 1.00 31.11 C ATOM 734 CD GLN A 47 -4.359 -2.132 11.449 1.00 42.41 C ATOM 735 OE1 GLN A 47 -3.519 -2.865 11.959 1.00 43.41 O ATOM 736 NE2 GLN A 47 -5.282 -1.535 12.173 1.00 52.41 N ATOM 0 H GLN A 47 -2.012 -1.514 8.697 1.00 52.52 H new ATOM 0 HA GLN A 47 -2.326 -3.743 10.393 1.00 4.45 H new ATOM 0 HB2 GLN A 47 -4.036 -2.816 8.050 1.00 55.35 H new ATOM 0 HB3 GLN A 47 -4.550 -3.919 9.311 1.00 55.35 H new ATOM 0 HG2 GLN A 47 -3.769 -1.009 9.722 1.00 31.11 H new ATOM 0 HG3 GLN A 47 -5.408 -1.623 9.651 1.00 31.11 H new ATOM 0 HE21 GLN A 47 -5.970 -0.930 11.724 1.00 52.41 H new ATOM 0 HE22 GLN A 47 -5.310 -1.678 13.183 1.00 52.41 H new ATOM 745 N LEU A 48 -1.986 -4.464 7.161 1.00 62.02 N ATOM 746 CA LEU A 48 -1.579 -5.524 6.227 1.00 3.14 C ATOM 747 C LEU A 48 -0.199 -6.100 6.597 1.00 0.10 C ATOM 748 O LEU A 48 0.080 -7.279 6.374 1.00 64.42 O ATOM 749 CB LEU A 48 -1.560 -4.990 4.787 1.00 63.12 C ATOM 750 CG LEU A 48 -2.925 -4.556 4.226 1.00 74.41 C ATOM 751 CD1 LEU A 48 -2.771 -3.954 2.831 1.00 14.54 C ATOM 752 CD2 LEU A 48 -3.900 -5.736 4.197 1.00 74.20 C ATOM 0 H LEU A 48 -2.176 -3.565 6.718 1.00 62.02 H new ATOM 0 HA LEU A 48 -2.310 -6.329 6.299 1.00 3.14 H new ATOM 0 HB2 LEU A 48 -0.881 -4.139 4.742 1.00 63.12 H new ATOM 0 HB3 LEU A 48 -1.148 -5.762 4.137 1.00 63.12 H new ATOM 0 HG LEU A 48 -3.333 -3.790 4.886 1.00 74.41 H new ATOM 0 HD11 LEU A 48 -3.749 -3.654 2.454 1.00 14.54 H new ATOM 0 HD12 LEU A 48 -2.119 -3.082 2.881 1.00 14.54 H new ATOM 0 HD13 LEU A 48 -2.336 -4.695 2.161 1.00 14.54 H new ATOM 0 HD21 LEU A 48 -4.859 -5.406 3.797 1.00 74.20 H new ATOM 0 HD22 LEU A 48 -3.496 -6.527 3.565 1.00 74.20 H new ATOM 0 HD23 LEU A 48 -4.041 -6.117 5.209 1.00 74.20 H new ATOM 764 N HIS A 49 0.661 -5.260 7.159 1.00 44.25 N ATOM 765 CA HIS A 49 1.973 -5.699 7.646 1.00 64.24 C ATOM 766 C HIS A 49 1.826 -6.566 8.910 1.00 61.14 C ATOM 767 O HIS A 49 2.583 -7.514 9.122 1.00 13.54 O ATOM 768 CB HIS A 49 2.851 -4.471 7.939 1.00 13.04 C ATOM 769 CG HIS A 49 4.218 -4.799 8.460 1.00 31.21 C ATOM 770 ND1 HIS A 49 4.533 -4.788 9.799 1.00 21.24 N ATOM 771 CD2 HIS A 49 5.360 -5.136 7.814 1.00 22.45 C ATOM 772 CE1 HIS A 49 5.803 -5.099 9.955 1.00 41.40 C ATOM 773 NE2 HIS A 49 6.327 -5.312 8.768 1.00 51.13 N ATOM 0 H HIS A 49 0.477 -4.266 7.292 1.00 44.25 H new ATOM 0 HA HIS A 49 2.448 -6.306 6.875 1.00 64.24 H new ATOM 0 HB2 HIS A 49 2.954 -3.886 7.025 1.00 13.04 H new ATOM 0 HB3 HIS A 49 2.340 -3.839 8.665 1.00 13.04 H new ATOM 0 HD2 HIS A 49 5.485 -5.245 6.747 1.00 22.45 H new ATOM 0 HE1 HIS A 49 6.325 -5.167 10.898 1.00 41.40 H new ATOM 0 HE2 HIS A 49 7.298 -5.567 8.587 1.00 51.13 H new ATOM 782 N ASP A 50 0.833 -6.238 9.732 1.00 41.55 N ATOM 783 CA ASP A 50 0.587 -6.945 10.995 1.00 5.13 C ATOM 784 C ASP A 50 -0.021 -8.340 10.751 1.00 54.25 C ATOM 785 O ASP A 50 0.350 -9.319 11.403 1.00 64.21 O ATOM 786 CB ASP A 50 -0.348 -6.101 11.872 1.00 43.55 C ATOM 787 CG ASP A 50 -0.442 -6.615 13.298 1.00 73.31 C ATOM 788 OD1 ASP A 50 -1.297 -7.482 13.573 1.00 63.04 O ATOM 789 OD2 ASP A 50 0.339 -6.153 14.155 1.00 63.52 O ATOM 0 H ASP A 50 0.177 -5.479 9.547 1.00 41.55 H new ATOM 0 HA ASP A 50 1.540 -7.089 11.505 1.00 5.13 H new ATOM 0 HB2 ASP A 50 0.006 -5.070 11.885 1.00 43.55 H new ATOM 0 HB3 ASP A 50 -1.344 -6.091 11.428 1.00 43.55 H new ATOM 794 N VAL A 51 -0.952 -8.420 9.802 1.00 61.03 N ATOM 795 CA VAL A 51 -1.647 -9.679 9.494 1.00 32.34 C ATOM 796 C VAL A 51 -0.855 -10.580 8.518 1.00 22.24 C ATOM 797 O VAL A 51 -1.362 -11.607 8.060 1.00 0.32 O ATOM 798 CB VAL A 51 -3.060 -9.408 8.917 1.00 70.13 C ATOM 799 CG1 VAL A 51 -3.931 -8.683 9.943 1.00 74.24 C ATOM 800 CG2 VAL A 51 -2.974 -8.610 7.617 1.00 13.13 C ATOM 0 H VAL A 51 -1.246 -7.629 9.229 1.00 61.03 H new ATOM 0 HA VAL A 51 -1.734 -10.213 10.440 1.00 32.34 H new ATOM 0 HB VAL A 51 -3.525 -10.368 8.692 1.00 70.13 H new ATOM 0 HG11 VAL A 51 -4.919 -8.502 9.519 1.00 74.24 H new ATOM 0 HG12 VAL A 51 -4.028 -9.298 10.838 1.00 74.24 H new ATOM 0 HG13 VAL A 51 -3.469 -7.731 10.205 1.00 74.24 H new ATOM 0 HG21 VAL A 51 -3.978 -8.433 7.232 1.00 13.13 H new ATOM 0 HG22 VAL A 51 -2.485 -7.655 7.808 1.00 13.13 H new ATOM 0 HG23 VAL A 51 -2.398 -9.172 6.882 1.00 13.13 H new ATOM 810 N GLY A 52 0.386 -10.201 8.213 1.00 71.24 N ATOM 811 CA GLY A 52 1.245 -11.040 7.374 1.00 54.30 C ATOM 812 C GLY A 52 0.945 -10.955 5.875 1.00 21.41 C ATOM 813 O GLY A 52 0.890 -11.978 5.185 1.00 44.14 O ATOM 0 H GLY A 52 0.816 -9.331 8.528 1.00 71.24 H new ATOM 0 HA2 GLY A 52 2.284 -10.756 7.541 1.00 54.30 H new ATOM 0 HA3 GLY A 52 1.143 -12.077 7.694 1.00 54.30 H new ATOM 817 N VAL A 53 0.752 -9.739 5.369 1.00 34.05 N ATOM 818 CA VAL A 53 0.554 -9.510 3.928 1.00 30.03 C ATOM 819 C VAL A 53 1.716 -8.704 3.325 1.00 54.22 C ATOM 820 O VAL A 53 2.207 -9.014 2.235 1.00 44.33 O ATOM 821 CB VAL A 53 -0.780 -8.763 3.653 1.00 5.24 C ATOM 822 CG1 VAL A 53 -0.957 -8.483 2.160 1.00 42.13 C ATOM 823 CG2 VAL A 53 -1.966 -9.557 4.197 1.00 51.33 C ATOM 0 H VAL A 53 0.727 -8.890 5.933 1.00 34.05 H new ATOM 0 HA VAL A 53 0.518 -10.491 3.455 1.00 30.03 H new ATOM 0 HB VAL A 53 -0.741 -7.805 4.172 1.00 5.24 H new ATOM 0 HG11 VAL A 53 -1.899 -7.959 1.997 1.00 42.13 H new ATOM 0 HG12 VAL A 53 -0.132 -7.865 1.805 1.00 42.13 H new ATOM 0 HG13 VAL A 53 -0.966 -9.425 1.612 1.00 42.13 H new ATOM 0 HG21 VAL A 53 -2.890 -9.016 3.994 1.00 51.33 H new ATOM 0 HG22 VAL A 53 -2.003 -10.533 3.713 1.00 51.33 H new ATOM 0 HG23 VAL A 53 -1.852 -9.690 5.273 1.00 51.33 H new ATOM 833 N LEU A 54 2.158 -7.666 4.040 1.00 22.13 N ATOM 834 CA LEU A 54 3.215 -6.775 3.537 1.00 44.51 C ATOM 835 C LEU A 54 4.486 -6.808 4.403 1.00 14.31 C ATOM 836 O LEU A 54 4.438 -7.061 5.611 1.00 24.01 O ATOM 837 CB LEU A 54 2.693 -5.333 3.445 1.00 52.42 C ATOM 838 CG LEU A 54 1.526 -5.118 2.466 1.00 4.15 C ATOM 839 CD1 LEU A 54 1.086 -3.658 2.470 1.00 42.01 C ATOM 840 CD2 LEU A 54 1.913 -5.564 1.058 1.00 33.44 C ATOM 0 H LEU A 54 1.805 -7.420 4.965 1.00 22.13 H new ATOM 0 HA LEU A 54 3.487 -7.140 2.547 1.00 44.51 H new ATOM 0 HB2 LEU A 54 2.376 -5.015 4.438 1.00 52.42 H new ATOM 0 HB3 LEU A 54 3.517 -4.684 3.150 1.00 52.42 H new ATOM 0 HG LEU A 54 0.685 -5.729 2.795 1.00 4.15 H new ATOM 0 HD11 LEU A 54 0.260 -3.525 1.772 1.00 42.01 H new ATOM 0 HD12 LEU A 54 0.762 -3.378 3.473 1.00 42.01 H new ATOM 0 HD13 LEU A 54 1.921 -3.026 2.169 1.00 42.01 H new ATOM 0 HD21 LEU A 54 1.073 -5.403 0.382 1.00 33.44 H new ATOM 0 HD22 LEU A 54 2.771 -4.985 0.716 1.00 33.44 H new ATOM 0 HD23 LEU A 54 2.172 -6.623 1.070 1.00 33.44 H new ATOM 852 N GLU A 55 5.615 -6.535 3.758 1.00 23.32 N ATOM 853 CA GLU A 55 6.927 -6.461 4.413 1.00 60.52 C ATOM 854 C GLU A 55 7.536 -5.073 4.142 1.00 15.45 C ATOM 855 O GLU A 55 7.600 -4.636 2.991 1.00 60.21 O ATOM 856 CB GLU A 55 7.830 -7.583 3.858 1.00 41.34 C ATOM 857 CG GLU A 55 9.040 -7.947 4.722 1.00 30.31 C ATOM 858 CD GLU A 55 10.120 -6.876 4.768 1.00 0.10 C ATOM 859 OE1 GLU A 55 10.868 -6.739 3.775 1.00 73.22 O ATOM 860 OE2 GLU A 55 10.245 -6.193 5.809 1.00 4.10 O ATOM 0 H GLU A 55 5.651 -6.356 2.754 1.00 23.32 H new ATOM 0 HA GLU A 55 6.832 -6.597 5.490 1.00 60.52 H new ATOM 0 HB2 GLU A 55 7.223 -8.478 3.719 1.00 41.34 H new ATOM 0 HB3 GLU A 55 8.187 -7.284 2.873 1.00 41.34 H new ATOM 0 HG2 GLU A 55 8.700 -8.147 5.738 1.00 30.31 H new ATOM 0 HG3 GLU A 55 9.477 -8.871 4.344 1.00 30.31 H new ATOM 867 N LYS A 56 7.968 -4.372 5.187 1.00 33.14 N ATOM 868 CA LYS A 56 8.413 -2.980 5.034 1.00 54.12 C ATOM 869 C LYS A 56 9.909 -2.907 4.666 1.00 31.15 C ATOM 870 O LYS A 56 10.780 -2.891 5.538 1.00 62.25 O ATOM 871 CB LYS A 56 8.122 -2.187 6.327 1.00 41.34 C ATOM 872 CG LYS A 56 7.903 -0.681 6.118 1.00 53.11 C ATOM 873 CD LYS A 56 9.166 0.068 5.683 1.00 53.22 C ATOM 874 CE LYS A 56 10.139 0.305 6.840 1.00 41.31 C ATOM 875 NZ LYS A 56 10.642 -0.963 7.437 1.00 22.34 N ATOM 0 H LYS A 56 8.021 -4.734 6.139 1.00 33.14 H new ATOM 0 HA LYS A 56 7.854 -2.529 4.214 1.00 54.12 H new ATOM 0 HB2 LYS A 56 7.236 -2.607 6.804 1.00 41.34 H new ATOM 0 HB3 LYS A 56 8.953 -2.327 7.018 1.00 41.34 H new ATOM 0 HG2 LYS A 56 7.128 -0.536 5.366 1.00 53.11 H new ATOM 0 HG3 LYS A 56 7.533 -0.244 7.045 1.00 53.11 H new ATOM 0 HD2 LYS A 56 9.669 -0.500 4.901 1.00 53.22 H new ATOM 0 HD3 LYS A 56 8.884 1.027 5.249 1.00 53.22 H new ATOM 0 HE2 LYS A 56 10.984 0.894 6.484 1.00 41.31 H new ATOM 0 HE3 LYS A 56 9.643 0.893 7.612 1.00 41.31 H new ATOM 0 HZ1 LYS A 56 11.547 -0.785 7.918 1.00 22.34 H new ATOM 0 HZ2 LYS A 56 9.949 -1.322 8.125 1.00 22.34 H new ATOM 0 HZ3 LYS A 56 10.782 -1.669 6.686 1.00 22.34 H new ATOM 889 N VAL A 57 10.185 -2.840 3.368 1.00 70.11 N ATOM 890 CA VAL A 57 11.559 -2.800 2.854 1.00 73.24 C ATOM 891 C VAL A 57 12.212 -1.423 3.064 1.00 13.41 C ATOM 892 O VAL A 57 11.717 -0.403 2.579 1.00 12.20 O ATOM 893 CB VAL A 57 11.588 -3.155 1.345 1.00 24.15 C ATOM 894 CG1 VAL A 57 13.009 -3.096 0.786 1.00 2.12 C ATOM 895 CG2 VAL A 57 10.971 -4.533 1.109 1.00 65.32 C ATOM 0 H VAL A 57 9.470 -2.812 2.641 1.00 70.11 H new ATOM 0 HA VAL A 57 12.129 -3.539 3.417 1.00 73.24 H new ATOM 0 HB VAL A 57 10.993 -2.412 0.814 1.00 24.15 H new ATOM 0 HG11 VAL A 57 12.994 -3.350 -0.274 1.00 2.12 H new ATOM 0 HG12 VAL A 57 13.408 -2.090 0.912 1.00 2.12 H new ATOM 0 HG13 VAL A 57 13.640 -3.806 1.320 1.00 2.12 H new ATOM 0 HG21 VAL A 57 10.999 -4.767 0.045 1.00 65.32 H new ATOM 0 HG22 VAL A 57 11.536 -5.284 1.661 1.00 65.32 H new ATOM 0 HG23 VAL A 57 9.937 -4.532 1.453 1.00 65.32 H new ATOM 1002 N LEU A 66 9.648 1.419 1.847 1.00 72.55 N ATOM 1003 CA LEU A 66 9.000 0.714 0.734 1.00 61.13 C ATOM 1004 C LEU A 66 8.217 -0.511 1.239 1.00 55.11 C ATOM 1005 O LEU A 66 8.497 -1.042 2.315 1.00 50.24 O ATOM 1006 CB LEU A 66 10.056 0.283 -0.293 1.00 50.23 C ATOM 1007 CG LEU A 66 10.902 1.429 -0.876 1.00 15.14 C ATOM 1008 CD1 LEU A 66 11.979 0.885 -1.814 1.00 44.31 C ATOM 1009 CD2 LEU A 66 10.015 2.442 -1.601 1.00 23.31 C ATOM 0 HA LEU A 66 8.293 1.394 0.259 1.00 61.13 H new ATOM 0 HB2 LEU A 66 10.724 -0.439 0.176 1.00 50.23 H new ATOM 0 HB3 LEU A 66 9.555 -0.232 -1.113 1.00 50.23 H new ATOM 0 HG LEU A 66 11.397 1.939 -0.050 1.00 15.14 H new ATOM 0 HD11 LEU A 66 12.565 1.713 -2.214 1.00 44.31 H new ATOM 0 HD12 LEU A 66 12.634 0.210 -1.263 1.00 44.31 H new ATOM 0 HD13 LEU A 66 11.508 0.344 -2.634 1.00 44.31 H new ATOM 0 HD21 LEU A 66 10.633 3.243 -2.005 1.00 23.31 H new ATOM 0 HD22 LEU A 66 9.486 1.946 -2.415 1.00 23.31 H new ATOM 0 HD23 LEU A 66 9.292 2.860 -0.900 1.00 23.31 H new ATOM 1021 N TRP A 67 7.241 -0.964 0.458 1.00 62.31 N ATOM 1022 CA TRP A 67 6.379 -2.083 0.863 1.00 74.14 C ATOM 1023 C TRP A 67 6.418 -3.229 -0.160 1.00 13.45 C ATOM 1024 O TRP A 67 6.107 -3.041 -1.331 1.00 24.34 O ATOM 1025 CB TRP A 67 4.938 -1.589 1.049 1.00 44.14 C ATOM 1026 CG TRP A 67 4.818 -0.471 2.049 1.00 40.32 C ATOM 1027 CD1 TRP A 67 4.926 0.866 1.795 1.00 11.21 C ATOM 1028 CD2 TRP A 67 4.583 -0.593 3.457 1.00 63.32 C ATOM 1029 NE1 TRP A 67 4.773 1.580 2.956 1.00 63.20 N ATOM 1030 CE2 TRP A 67 4.561 0.712 3.990 1.00 33.23 C ATOM 1031 CE3 TRP A 67 4.392 -1.676 4.320 1.00 44.32 C ATOM 1032 CZ2 TRP A 67 4.350 0.958 5.344 1.00 74.44 C ATOM 1033 CZ3 TRP A 67 4.183 -1.428 5.664 1.00 64.42 C ATOM 1034 CH2 TRP A 67 4.163 -0.119 6.164 1.00 3.33 C ATOM 0 H TRP A 67 7.023 -0.577 -0.460 1.00 62.31 H new ATOM 0 HA TRP A 67 6.756 -2.472 1.809 1.00 74.14 H new ATOM 0 HB2 TRP A 67 4.550 -1.251 0.088 1.00 44.14 H new ATOM 0 HB3 TRP A 67 4.314 -2.423 1.370 1.00 44.14 H new ATOM 0 HD1 TRP A 67 5.106 1.298 0.822 1.00 11.21 H new ATOM 0 HE1 TRP A 67 4.811 2.596 3.035 1.00 63.20 H new ATOM 0 HE3 TRP A 67 4.407 -2.688 3.944 1.00 44.32 H new ATOM 0 HZ2 TRP A 67 4.335 1.965 5.733 1.00 74.44 H new ATOM 0 HZ3 TRP A 67 4.033 -2.257 6.340 1.00 64.42 H new ATOM 0 HH2 TRP A 67 3.996 0.042 7.219 1.00 3.33 H new ATOM 1045 N ARG A 68 6.806 -4.414 0.297 1.00 70.11 N ATOM 1046 CA ARG A 68 6.862 -5.609 -0.553 1.00 44.11 C ATOM 1047 C ARG A 68 5.913 -6.696 -0.027 1.00 63.34 C ATOM 1048 O ARG A 68 5.971 -7.058 1.145 1.00 22.44 O ATOM 1049 CB ARG A 68 8.298 -6.148 -0.593 1.00 43.04 C ATOM 1050 CG ARG A 68 8.455 -7.468 -1.341 1.00 24.13 C ATOM 1051 CD ARG A 68 9.891 -7.977 -1.284 1.00 55.32 C ATOM 1052 NE ARG A 68 10.049 -9.251 -1.981 1.00 1.10 N ATOM 1053 CZ ARG A 68 11.016 -10.098 -1.754 1.00 42.11 C ATOM 1054 NH1 ARG A 68 11.877 -9.884 -0.808 1.00 70.12 N ATOM 1055 NH2 ARG A 68 11.103 -11.183 -2.451 1.00 23.22 N ATOM 0 H ARG A 68 7.091 -4.579 1.263 1.00 70.11 H new ATOM 0 HA ARG A 68 6.547 -5.334 -1.560 1.00 44.11 H new ATOM 0 HB2 ARG A 68 8.940 -5.401 -1.060 1.00 43.04 H new ATOM 0 HB3 ARG A 68 8.652 -6.279 0.429 1.00 43.04 H new ATOM 0 HG2 ARG A 68 7.787 -8.213 -0.910 1.00 24.13 H new ATOM 0 HG3 ARG A 68 8.156 -7.336 -2.381 1.00 24.13 H new ATOM 0 HD2 ARG A 68 10.556 -7.236 -1.728 1.00 55.32 H new ATOM 0 HD3 ARG A 68 10.193 -8.093 -0.243 1.00 55.32 H new ATOM 0 HE ARG A 68 9.359 -9.495 -2.691 1.00 1.10 H new ATOM 0 HH11 ARG A 68 11.803 -9.046 -0.231 1.00 70.12 H new ATOM 0 HH12 ARG A 68 12.628 -10.554 -0.641 1.00 70.12 H new ATOM 0 HH21 ARG A 68 10.416 -11.378 -3.179 1.00 23.22 H new ATOM 0 HH22 ARG A 68 11.859 -11.844 -2.273 1.00 23.22 H new ATOM 1069 N LEU A 69 5.041 -7.217 -0.886 1.00 3.43 N ATOM 1070 CA LEU A 69 4.115 -8.280 -0.473 1.00 31.32 C ATOM 1071 C LEU A 69 4.809 -9.651 -0.439 1.00 63.41 C ATOM 1072 O LEU A 69 5.762 -9.902 -1.184 1.00 54.54 O ATOM 1073 CB LEU A 69 2.863 -8.302 -1.378 1.00 12.14 C ATOM 1074 CG LEU A 69 3.103 -8.331 -2.903 1.00 25.14 C ATOM 1075 CD1 LEU A 69 3.579 -9.703 -3.379 1.00 24.32 C ATOM 1076 CD2 LEU A 69 1.837 -7.921 -3.650 1.00 71.15 C ATOM 0 H LEU A 69 4.952 -6.929 -1.860 1.00 3.43 H new ATOM 0 HA LEU A 69 3.788 -8.060 0.543 1.00 31.32 H new ATOM 0 HB2 LEU A 69 2.267 -9.175 -1.112 1.00 12.14 H new ATOM 0 HB3 LEU A 69 2.261 -7.423 -1.146 1.00 12.14 H new ATOM 0 HG LEU A 69 3.894 -7.614 -3.122 1.00 25.14 H new ATOM 0 HD11 LEU A 69 3.736 -9.680 -4.457 1.00 24.32 H new ATOM 0 HD12 LEU A 69 4.515 -9.956 -2.882 1.00 24.32 H new ATOM 0 HD13 LEU A 69 2.826 -10.453 -3.138 1.00 24.32 H new ATOM 0 HD21 LEU A 69 2.024 -7.947 -4.724 1.00 71.15 H new ATOM 0 HD22 LEU A 69 1.030 -8.612 -3.405 1.00 71.15 H new ATOM 0 HD23 LEU A 69 1.552 -6.911 -3.355 1.00 71.15 H new ATOM 1088 N LEU A 70 4.335 -10.527 0.443 1.00 22.12 N ATOM 1089 CA LEU A 70 4.901 -11.874 0.580 1.00 21.13 C ATOM 1090 C LEU A 70 3.799 -12.904 0.877 1.00 12.13 C ATOM 1091 O LEU A 70 2.957 -12.700 1.755 1.00 42.44 O ATOM 1092 CB LEU A 70 5.994 -11.918 1.671 1.00 30.41 C ATOM 1093 CG LEU A 70 5.541 -11.656 3.126 1.00 0.04 C ATOM 1094 CD1 LEU A 70 6.678 -11.968 4.098 1.00 51.42 C ATOM 1095 CD2 LEU A 70 5.073 -10.214 3.309 1.00 34.14 C ATOM 0 H LEU A 70 3.559 -10.332 1.076 1.00 22.12 H new ATOM 0 HA LEU A 70 5.367 -12.133 -0.371 1.00 21.13 H new ATOM 0 HB2 LEU A 70 6.470 -12.898 1.635 1.00 30.41 H new ATOM 0 HB3 LEU A 70 6.758 -11.183 1.416 1.00 30.41 H new ATOM 0 HG LEU A 70 4.699 -12.314 3.339 1.00 0.04 H new ATOM 0 HD11 LEU A 70 6.346 -11.779 5.119 1.00 51.42 H new ATOM 0 HD12 LEU A 70 6.966 -13.015 3.998 1.00 51.42 H new ATOM 0 HD13 LEU A 70 7.535 -11.333 3.872 1.00 51.42 H new ATOM 0 HD21 LEU A 70 4.761 -10.061 4.342 1.00 34.14 H new ATOM 0 HD22 LEU A 70 5.891 -9.533 3.072 1.00 34.14 H new ATOM 0 HD23 LEU A 70 4.233 -10.017 2.643 1.00 34.14 H new