USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (3 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -91:sc= 0.466 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -1.59! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.347 USER MOD Single : A 35 THR OG1 : rot -51:sc= 0.419 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 30.444 -4.396 -8.172 1.00 0.00 C HETATM 2 O ACE A 1 29.643 -5.296 -8.008 1.00 0.00 O HETATM 3 CH3 ACE A 1 31.337 -4.346 -9.413 1.00 0.00 C HETATM 0 H1 ACE A 1 31.143 -3.426 -9.964 1.00 0.00 H new HETATM 0 H2 ACE A 1 32.384 -4.374 -9.110 1.00 0.00 H new HETATM 0 H3 ACE A 1 31.121 -5.203 -10.051 1.00 0.00 H new ATOM 7 N ARG A 2 30.572 -3.436 -7.297 1.00 0.00 N ATOM 8 CA ARG A 2 29.729 -3.429 -6.070 1.00 0.00 C ATOM 9 C ARG A 2 28.700 -2.301 -6.169 1.00 0.00 C ATOM 10 O ARG A 2 27.509 -2.537 -6.210 1.00 0.00 O ATOM 11 CB ARG A 2 30.614 -3.206 -4.843 1.00 0.00 C ATOM 12 CG ARG A 2 30.041 -3.982 -3.655 1.00 0.00 C ATOM 13 CD ARG A 2 29.985 -5.472 -3.998 1.00 0.00 C ATOM 14 NE ARG A 2 31.204 -5.848 -4.766 1.00 0.00 N ATOM 15 CZ ARG A 2 32.230 -6.368 -4.150 1.00 0.00 C ATOM 16 NH1 ARG A 2 32.887 -5.665 -3.269 1.00 0.00 N ATOM 17 NH2 ARG A 2 32.597 -7.592 -4.414 1.00 0.00 N ATOM 0 H ARG A 2 31.224 -2.656 -7.380 1.00 0.00 H new ATOM 0 HA ARG A 2 29.215 -4.385 -5.976 1.00 0.00 H new ATOM 0 HB2 ARG A 2 31.632 -3.536 -5.050 1.00 0.00 H new ATOM 0 HB3 ARG A 2 30.666 -2.143 -4.606 1.00 0.00 H new ATOM 0 HG2 ARG A 2 30.660 -3.824 -2.772 1.00 0.00 H new ATOM 0 HG3 ARG A 2 29.043 -3.615 -3.415 1.00 0.00 H new ATOM 0 HD2 ARG A 2 29.919 -6.064 -3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 2 29.091 -5.689 -4.584 1.00 0.00 H new ATOM 0 HE ARG A 2 31.237 -5.699 -5.775 1.00 0.00 H new ATOM 0 HH11 ARG A 2 32.599 -4.709 -3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 2 33.689 -6.072 -2.787 1.00 0.00 H new ATOM 0 HH21 ARG A 2 32.082 -8.142 -5.102 1.00 0.00 H new ATOM 0 HH22 ARG A 2 33.399 -7.999 -3.933 1.00 0.00 H new ATOM 31 N TYR A 3 29.149 -1.076 -6.208 1.00 0.00 N ATOM 32 CA TYR A 3 28.195 0.063 -6.308 1.00 0.00 C ATOM 33 C TYR A 3 28.957 1.340 -6.659 1.00 0.00 C ATOM 34 O TYR A 3 29.099 2.226 -5.840 1.00 0.00 O ATOM 35 CB TYR A 3 27.476 0.248 -4.972 1.00 0.00 C ATOM 36 CG TYR A 3 26.190 -0.542 -4.986 1.00 0.00 C ATOM 37 CD1 TYR A 3 25.356 -0.502 -6.110 1.00 0.00 C ATOM 38 CD2 TYR A 3 25.834 -1.316 -3.876 1.00 0.00 C ATOM 39 CE1 TYR A 3 24.165 -1.236 -6.123 1.00 0.00 C ATOM 40 CE2 TYR A 3 24.642 -2.051 -3.890 1.00 0.00 C ATOM 41 CZ TYR A 3 23.808 -2.011 -5.013 1.00 0.00 C ATOM 42 OH TYR A 3 22.633 -2.734 -5.025 1.00 0.00 O ATOM 0 H TYR A 3 30.135 -0.816 -6.175 1.00 0.00 H new ATOM 0 HA TYR A 3 27.462 -0.147 -7.087 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.113 -0.086 -4.153 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.266 1.304 -4.802 1.00 0.00 H new ATOM 0 HD1 TYR A 3 25.632 0.095 -6.967 1.00 0.00 H new ATOM 0 HD2 TYR A 3 26.478 -1.347 -3.009 1.00 0.00 H new ATOM 0 HE1 TYR A 3 23.521 -1.205 -6.989 1.00 0.00 H new ATOM 0 HE2 TYR A 3 24.366 -2.649 -3.034 1.00 0.00 H new ATOM 0 HH TYR A 3 22.538 -3.217 -4.178 1.00 0.00 H new ATOM 52 N PRO A 4 29.423 1.387 -7.875 1.00 0.00 N ATOM 53 CA PRO A 4 30.201 2.515 -8.482 1.00 0.00 C ATOM 54 C PRO A 4 29.249 3.555 -9.076 1.00 0.00 C ATOM 55 O PRO A 4 29.544 4.734 -9.111 1.00 0.00 O ATOM 56 CB PRO A 4 31.039 1.879 -9.582 1.00 0.00 C ATOM 57 CG PRO A 4 30.321 0.608 -9.991 1.00 0.00 C ATOM 58 CD PRO A 4 29.271 0.316 -8.918 1.00 0.00 C ATOM 0 HA PRO A 4 30.818 3.028 -7.744 1.00 0.00 H new ATOM 0 HB2 PRO A 4 31.143 2.556 -10.430 1.00 0.00 H new ATOM 0 HB3 PRO A 4 32.045 1.658 -9.225 1.00 0.00 H new ATOM 0 HG2 PRO A 4 29.851 0.729 -10.967 1.00 0.00 H new ATOM 0 HG3 PRO A 4 31.024 -0.220 -10.077 1.00 0.00 H new ATOM 0 HD2 PRO A 4 28.267 0.327 -9.343 1.00 0.00 H new ATOM 0 HD3 PRO A 4 29.423 -0.673 -8.485 1.00 0.00 H new ATOM 66 N TYR A 5 28.112 3.127 -9.553 1.00 0.00 N ATOM 67 CA TYR A 5 27.146 4.088 -10.154 1.00 0.00 C ATOM 68 C TYR A 5 26.189 4.614 -9.079 1.00 0.00 C ATOM 69 O TYR A 5 25.957 5.802 -8.972 1.00 0.00 O ATOM 70 CB TYR A 5 26.344 3.388 -11.255 1.00 0.00 C ATOM 71 CG TYR A 5 25.751 2.101 -10.728 1.00 0.00 C ATOM 72 CD1 TYR A 5 24.481 2.103 -10.138 1.00 0.00 C ATOM 73 CD2 TYR A 5 26.470 0.904 -10.836 1.00 0.00 C ATOM 74 CE1 TYR A 5 23.931 0.910 -9.655 1.00 0.00 C ATOM 75 CE2 TYR A 5 25.920 -0.290 -10.352 1.00 0.00 C ATOM 76 CZ TYR A 5 24.651 -0.287 -9.761 1.00 0.00 C ATOM 77 OH TYR A 5 24.109 -1.464 -9.286 1.00 0.00 O ATOM 0 H TYR A 5 27.811 2.153 -9.552 1.00 0.00 H new ATOM 0 HA TYR A 5 27.697 4.926 -10.580 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.550 4.045 -11.610 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.989 3.178 -12.108 1.00 0.00 H new ATOM 0 HD1 TYR A 5 23.926 3.026 -10.056 1.00 0.00 H new ATOM 0 HD2 TYR A 5 27.449 0.901 -11.293 1.00 0.00 H new ATOM 0 HE1 TYR A 5 22.951 0.912 -9.200 1.00 0.00 H new ATOM 0 HE2 TYR A 5 26.475 -1.213 -10.435 1.00 0.00 H new ATOM 0 HH TYR A 5 24.379 -1.595 -8.353 1.00 0.00 H new ATOM 87 N TYR A 6 25.629 3.742 -8.288 1.00 0.00 N ATOM 88 CA TYR A 6 24.685 4.199 -7.226 1.00 0.00 C ATOM 89 C TYR A 6 25.405 5.161 -6.281 1.00 0.00 C ATOM 90 O TYR A 6 24.908 6.222 -5.961 1.00 0.00 O ATOM 91 CB TYR A 6 24.181 2.993 -6.431 1.00 0.00 C ATOM 92 CG TYR A 6 22.677 3.066 -6.295 1.00 0.00 C ATOM 93 CD1 TYR A 6 22.089 4.098 -5.553 1.00 0.00 C ATOM 94 CD2 TYR A 6 21.871 2.101 -6.910 1.00 0.00 C ATOM 95 CE1 TYR A 6 20.696 4.164 -5.427 1.00 0.00 C ATOM 96 CE2 TYR A 6 20.478 2.166 -6.784 1.00 0.00 C ATOM 97 CZ TYR A 6 19.891 3.199 -6.042 1.00 0.00 C ATOM 98 OH TYR A 6 18.518 3.264 -5.919 1.00 0.00 O ATOM 0 H TYR A 6 25.783 2.734 -8.329 1.00 0.00 H new ATOM 0 HA TYR A 6 23.840 4.707 -7.691 1.00 0.00 H new ATOM 0 HB2 TYR A 6 24.466 2.069 -6.934 1.00 0.00 H new ATOM 0 HB3 TYR A 6 24.645 2.976 -5.445 1.00 0.00 H new ATOM 0 HD1 TYR A 6 22.710 4.843 -5.078 1.00 0.00 H new ATOM 0 HD2 TYR A 6 22.324 1.305 -7.482 1.00 0.00 H new ATOM 0 HE1 TYR A 6 20.243 4.960 -4.855 1.00 0.00 H new ATOM 0 HE2 TYR A 6 19.857 1.421 -7.258 1.00 0.00 H new ATOM 0 HH TYR A 6 18.110 2.519 -6.408 1.00 0.00 H new ATOM 108 N LEU A 7 26.574 4.796 -5.829 1.00 0.00 N ATOM 109 CA LEU A 7 27.328 5.684 -4.900 1.00 0.00 C ATOM 110 C LEU A 7 27.686 6.989 -5.610 1.00 0.00 C ATOM 111 O LEU A 7 27.595 8.061 -5.044 1.00 0.00 O ATOM 112 CB LEU A 7 28.614 4.984 -4.462 1.00 0.00 C ATOM 113 CG LEU A 7 28.916 5.338 -3.004 1.00 0.00 C ATOM 114 CD1 LEU A 7 28.897 6.859 -2.832 1.00 0.00 C ATOM 115 CD2 LEU A 7 27.854 4.711 -2.098 1.00 0.00 C ATOM 0 H LEU A 7 27.040 3.919 -6.064 1.00 0.00 H new ATOM 0 HA LEU A 7 26.709 5.901 -4.029 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.508 3.905 -4.571 1.00 0.00 H new ATOM 0 HB3 LEU A 7 29.443 5.289 -5.101 1.00 0.00 H new ATOM 0 HG LEU A 7 29.900 4.954 -2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 7 29.112 7.110 -1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 7 29.652 7.308 -3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.913 7.243 -3.102 1.00 0.00 H new ATOM 0 HD21 LEU A 7 28.068 4.962 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.871 5.096 -2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.866 3.628 -2.219 1.00 0.00 H new ATOM 127 N SER A 8 28.102 6.908 -6.843 1.00 0.00 N ATOM 128 CA SER A 8 28.477 8.142 -7.590 1.00 0.00 C ATOM 129 C SER A 8 27.223 8.822 -8.152 1.00 0.00 C ATOM 130 O SER A 8 27.306 9.659 -9.029 1.00 0.00 O ATOM 131 CB SER A 8 29.412 7.773 -8.742 1.00 0.00 C ATOM 132 OG SER A 8 30.469 8.720 -8.812 1.00 0.00 O ATOM 0 H SER A 8 28.199 6.038 -7.367 1.00 0.00 H new ATOM 0 HA SER A 8 28.980 8.830 -6.910 1.00 0.00 H new ATOM 0 HB2 SER A 8 29.815 6.772 -8.592 1.00 0.00 H new ATOM 0 HB3 SER A 8 28.860 7.757 -9.682 1.00 0.00 H new ATOM 0 HG SER A 8 31.071 8.485 -9.549 1.00 0.00 H new ATOM 138 N ASP A 9 26.062 8.475 -7.664 1.00 0.00 N ATOM 139 CA ASP A 9 24.824 9.108 -8.184 1.00 0.00 C ATOM 140 C ASP A 9 24.501 10.365 -7.360 1.00 0.00 C ATOM 141 O ASP A 9 25.188 11.362 -7.449 1.00 0.00 O ATOM 142 CB ASP A 9 23.669 8.105 -8.102 1.00 0.00 C ATOM 143 CG ASP A 9 23.762 7.123 -9.271 1.00 0.00 C ATOM 144 OD1 ASP A 9 24.560 7.366 -10.162 1.00 0.00 O ATOM 145 OD2 ASP A 9 23.034 6.144 -9.256 1.00 0.00 O ATOM 0 H ASP A 9 25.921 7.782 -6.929 1.00 0.00 H new ATOM 0 HA ASP A 9 24.968 9.400 -9.224 1.00 0.00 H new ATOM 0 HB2 ASP A 9 23.709 7.565 -7.156 1.00 0.00 H new ATOM 0 HB3 ASP A 9 22.714 8.630 -8.130 1.00 0.00 H new ATOM 150 N ILE A 10 23.462 10.334 -6.566 1.00 0.00 N ATOM 151 CA ILE A 10 23.109 11.534 -5.756 1.00 0.00 C ATOM 152 C ILE A 10 23.780 11.456 -4.379 1.00 0.00 C ATOM 153 O ILE A 10 24.213 12.449 -3.827 1.00 0.00 O ATOM 154 CB ILE A 10 21.580 11.609 -5.607 1.00 0.00 C ATOM 155 CG1 ILE A 10 21.145 13.076 -5.611 1.00 0.00 C ATOM 156 CG2 ILE A 10 21.117 10.946 -4.302 1.00 0.00 C ATOM 157 CD1 ILE A 10 21.718 13.781 -4.380 1.00 0.00 C ATOM 0 H ILE A 10 22.845 9.531 -6.445 1.00 0.00 H new ATOM 0 HA ILE A 10 23.465 12.433 -6.258 1.00 0.00 H new ATOM 0 HB ILE A 10 21.126 11.077 -6.443 1.00 0.00 H new ATOM 0 HG12 ILE A 10 21.493 13.567 -6.520 1.00 0.00 H new ATOM 0 HG13 ILE A 10 20.057 13.144 -5.609 1.00 0.00 H new ATOM 0 HG21 ILE A 10 20.032 11.014 -4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 10 21.416 9.898 -4.301 1.00 0.00 H new ATOM 0 HG23 ILE A 10 21.574 11.455 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 10 21.408 14.826 -4.382 1.00 0.00 H new ATOM 0 HD12 ILE A 10 21.348 13.295 -3.477 1.00 0.00 H new ATOM 0 HD13 ILE A 10 22.806 13.725 -4.402 1.00 0.00 H new ATOM 169 N THR A 11 23.845 10.282 -3.817 1.00 0.00 N ATOM 170 CA THR A 11 24.460 10.123 -2.466 1.00 0.00 C ATOM 171 C THR A 11 25.969 10.400 -2.515 1.00 0.00 C ATOM 172 O THR A 11 26.647 10.334 -1.509 1.00 0.00 O ATOM 173 CB THR A 11 24.223 8.693 -1.970 1.00 0.00 C ATOM 174 OG1 THR A 11 24.711 7.773 -2.936 1.00 0.00 O ATOM 175 CG2 THR A 11 22.726 8.463 -1.758 1.00 0.00 C ATOM 0 H THR A 11 23.497 9.420 -4.236 1.00 0.00 H new ATOM 0 HA THR A 11 23.998 10.839 -1.786 1.00 0.00 H new ATOM 0 HB THR A 11 24.747 8.545 -1.026 1.00 0.00 H new ATOM 0 HG1 THR A 11 24.562 6.857 -2.620 1.00 0.00 H new ATOM 0 HG21 THR A 11 22.561 7.445 -1.405 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.351 9.169 -1.017 1.00 0.00 H new ATOM 0 HG23 THR A 11 22.198 8.611 -2.700 1.00 0.00 H new ATOM 183 N ASP A 12 26.509 10.704 -3.664 1.00 0.00 N ATOM 184 CA ASP A 12 27.974 10.974 -3.744 1.00 0.00 C ATOM 185 C ASP A 12 28.288 12.348 -3.142 1.00 0.00 C ATOM 186 O ASP A 12 29.306 12.537 -2.507 1.00 0.00 O ATOM 187 CB ASP A 12 28.417 10.948 -5.207 1.00 0.00 C ATOM 188 CG ASP A 12 29.803 10.306 -5.309 1.00 0.00 C ATOM 189 OD1 ASP A 12 30.097 9.448 -4.493 1.00 0.00 O ATOM 190 OD2 ASP A 12 30.545 10.684 -6.200 1.00 0.00 O ATOM 0 H ASP A 12 26.003 10.777 -4.547 1.00 0.00 H new ATOM 0 HA ASP A 12 28.509 10.207 -3.184 1.00 0.00 H new ATOM 0 HB2 ASP A 12 27.699 10.387 -5.805 1.00 0.00 H new ATOM 0 HB3 ASP A 12 28.443 11.961 -5.608 1.00 0.00 H new ATOM 195 N ALA A 13 27.430 13.312 -3.345 1.00 0.00 N ATOM 196 CA ALA A 13 27.691 14.671 -2.792 1.00 0.00 C ATOM 197 C ALA A 13 26.793 14.928 -1.578 1.00 0.00 C ATOM 198 O ALA A 13 26.714 16.032 -1.078 1.00 0.00 O ATOM 199 CB ALA A 13 27.401 15.723 -3.866 1.00 0.00 C ATOM 0 H ALA A 13 26.560 13.216 -3.870 1.00 0.00 H new ATOM 0 HA ALA A 13 28.735 14.734 -2.485 1.00 0.00 H new ATOM 0 HB1 ALA A 13 27.592 16.717 -3.462 1.00 0.00 H new ATOM 0 HB2 ALA A 13 28.047 15.551 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 13 26.358 15.650 -4.174 1.00 0.00 H new ATOM 205 N PHE A 14 26.109 13.923 -1.100 1.00 0.00 N ATOM 206 CA PHE A 14 25.217 14.124 0.075 1.00 0.00 C ATOM 207 C PHE A 14 25.994 13.864 1.368 1.00 0.00 C ATOM 208 O PHE A 14 26.431 14.777 2.040 1.00 0.00 O ATOM 209 CB PHE A 14 24.036 13.157 -0.016 1.00 0.00 C ATOM 210 CG PHE A 14 22.775 13.929 -0.327 1.00 0.00 C ATOM 211 CD1 PHE A 14 22.710 14.736 -1.470 1.00 0.00 C ATOM 212 CD2 PHE A 14 21.671 13.835 0.527 1.00 0.00 C ATOM 213 CE1 PHE A 14 21.539 15.449 -1.757 1.00 0.00 C ATOM 214 CE2 PHE A 14 20.500 14.547 0.240 1.00 0.00 C ATOM 215 CZ PHE A 14 20.435 15.355 -0.902 1.00 0.00 C ATOM 0 H PHE A 14 26.130 12.974 -1.473 1.00 0.00 H new ATOM 0 HA PHE A 14 24.851 15.151 0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 14 24.220 12.413 -0.791 1.00 0.00 H new ATOM 0 HB3 PHE A 14 23.922 12.616 0.924 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.562 14.808 -2.130 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.722 13.213 1.408 1.00 0.00 H new ATOM 0 HE1 PHE A 14 21.488 16.071 -2.638 1.00 0.00 H new ATOM 0 HE2 PHE A 14 19.647 14.473 0.899 1.00 0.00 H new ATOM 0 HZ PHE A 14 19.533 15.906 -1.123 1.00 0.00 H new ATOM 225 N SER A 15 26.166 12.621 1.717 1.00 0.00 N ATOM 226 CA SER A 15 26.909 12.280 2.962 1.00 0.00 C ATOM 227 C SER A 15 27.700 10.993 2.735 1.00 0.00 C ATOM 228 O SER A 15 27.305 9.933 3.178 1.00 0.00 O ATOM 229 CB SER A 15 25.917 12.079 4.108 1.00 0.00 C ATOM 230 OG SER A 15 26.581 12.299 5.346 1.00 0.00 O ATOM 0 H SER A 15 25.821 11.819 1.189 1.00 0.00 H new ATOM 0 HA SER A 15 27.593 13.089 3.217 1.00 0.00 H new ATOM 0 HB2 SER A 15 25.079 12.768 4.004 1.00 0.00 H new ATOM 0 HB3 SER A 15 25.506 11.070 4.076 1.00 0.00 H new ATOM 0 HG SER A 15 25.948 12.173 6.084 1.00 0.00 H new ATOM 236 N PRO A 16 28.799 11.132 2.043 1.00 0.00 N ATOM 237 CA PRO A 16 29.753 10.039 1.674 1.00 0.00 C ATOM 238 C PRO A 16 30.768 9.825 2.797 1.00 0.00 C ATOM 239 O PRO A 16 30.940 8.730 3.287 1.00 0.00 O ATOM 240 CB PRO A 16 30.453 10.517 0.413 1.00 0.00 C ATOM 241 CG PRO A 16 30.365 12.029 0.416 1.00 0.00 C ATOM 242 CD PRO A 16 29.334 12.420 1.477 1.00 0.00 C ATOM 0 HA PRO A 16 29.242 9.090 1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 16 31.493 10.189 0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 16 29.976 10.103 -0.475 1.00 0.00 H new ATOM 0 HG2 PRO A 16 31.336 12.470 0.642 1.00 0.00 H new ATOM 0 HG3 PRO A 16 30.067 12.399 -0.565 1.00 0.00 H new ATOM 0 HD2 PRO A 16 29.791 13.027 2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 16 28.532 13.015 1.039 1.00 0.00 H new ATOM 250 N GLN A 17 31.440 10.860 3.211 1.00 0.00 N ATOM 251 CA GLN A 17 32.436 10.706 4.305 1.00 0.00 C ATOM 252 C GLN A 17 31.741 10.132 5.541 1.00 0.00 C ATOM 253 O GLN A 17 32.370 9.587 6.426 1.00 0.00 O ATOM 254 CB GLN A 17 33.033 12.075 4.641 1.00 0.00 C ATOM 255 CG GLN A 17 31.969 12.958 5.300 1.00 0.00 C ATOM 256 CD GLN A 17 32.654 14.072 6.092 1.00 0.00 C ATOM 257 OE1 GLN A 17 33.673 14.591 5.679 1.00 0.00 O ATOM 258 NE2 GLN A 17 32.135 14.462 7.223 1.00 0.00 N ATOM 0 H GLN A 17 31.343 11.805 2.840 1.00 0.00 H new ATOM 0 HA GLN A 17 33.231 10.031 3.989 1.00 0.00 H new ATOM 0 HB2 GLN A 17 33.885 11.956 5.310 1.00 0.00 H new ATOM 0 HB3 GLN A 17 33.404 12.552 3.734 1.00 0.00 H new ATOM 0 HG2 GLN A 17 31.314 13.386 4.541 1.00 0.00 H new ATOM 0 HG3 GLN A 17 31.342 12.359 5.961 1.00 0.00 H new ATOM 0 HE21 GLN A 17 31.280 14.026 7.569 1.00 0.00 H new ATOM 0 HE22 GLN A 17 32.584 15.203 7.762 1.00 0.00 H new ATOM 267 N VAL A 18 30.444 10.258 5.606 1.00 0.00 N ATOM 268 CA VAL A 18 29.694 9.730 6.780 1.00 0.00 C ATOM 269 C VAL A 18 29.278 8.281 6.509 1.00 0.00 C ATOM 270 O VAL A 18 29.616 7.387 7.255 1.00 0.00 O ATOM 271 CB VAL A 18 28.458 10.611 7.013 1.00 0.00 C ATOM 272 CG1 VAL A 18 27.378 9.832 7.770 1.00 0.00 C ATOM 273 CG2 VAL A 18 28.862 11.837 7.834 1.00 0.00 C ATOM 0 H VAL A 18 29.869 10.706 4.893 1.00 0.00 H new ATOM 0 HA VAL A 18 30.322 9.750 7.671 1.00 0.00 H new ATOM 0 HB VAL A 18 28.058 10.920 6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 18 26.510 10.472 7.926 1.00 0.00 H new ATOM 0 HG12 VAL A 18 27.085 8.958 7.188 1.00 0.00 H new ATOM 0 HG13 VAL A 18 27.770 9.511 8.735 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.988 12.466 8.002 1.00 0.00 H new ATOM 0 HG22 VAL A 18 29.268 11.515 8.793 1.00 0.00 H new ATOM 0 HG23 VAL A 18 29.619 12.405 7.292 1.00 0.00 H new ATOM 283 N LEU A 19 28.556 8.036 5.451 1.00 0.00 N ATOM 284 CA LEU A 19 28.142 6.635 5.156 1.00 0.00 C ATOM 285 C LEU A 19 29.364 5.729 5.295 1.00 0.00 C ATOM 286 O LEU A 19 29.317 4.693 5.929 1.00 0.00 O ATOM 287 CB LEU A 19 27.596 6.551 3.729 1.00 0.00 C ATOM 288 CG LEU A 19 26.178 7.123 3.691 1.00 0.00 C ATOM 289 CD1 LEU A 19 25.803 7.471 2.249 1.00 0.00 C ATOM 290 CD2 LEU A 19 25.195 6.084 4.237 1.00 0.00 C ATOM 0 H LEU A 19 28.237 8.738 4.783 1.00 0.00 H new ATOM 0 HA LEU A 19 27.364 6.320 5.851 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.242 7.106 3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.591 5.515 3.391 1.00 0.00 H new ATOM 0 HG LEU A 19 26.134 8.024 4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.792 7.878 2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.502 8.211 1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.847 6.572 1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.184 6.490 4.210 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.240 5.183 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.460 5.837 5.265 1.00 0.00 H new ATOM 302 N ALA A 20 30.465 6.123 4.718 1.00 0.00 N ATOM 303 CA ALA A 20 31.698 5.301 4.828 1.00 0.00 C ATOM 304 C ALA A 20 32.057 5.153 6.301 1.00 0.00 C ATOM 305 O ALA A 20 32.168 4.070 6.813 1.00 0.00 O ATOM 306 CB ALA A 20 32.846 5.998 4.101 1.00 0.00 C ATOM 0 H ALA A 20 30.562 6.981 4.174 1.00 0.00 H new ATOM 0 HA ALA A 20 31.529 4.322 4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.749 5.393 4.183 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.588 6.124 3.050 1.00 0.00 H new ATOM 0 HB3 ALA A 20 33.022 6.975 4.551 1.00 0.00 H new ATOM 312 N ALA A 21 32.225 6.242 6.989 1.00 0.00 N ATOM 313 CA ALA A 21 32.565 6.172 8.439 1.00 0.00 C ATOM 314 C ALA A 21 31.806 5.008 9.080 1.00 0.00 C ATOM 315 O ALA A 21 32.362 4.172 9.769 1.00 0.00 O ATOM 316 CB ALA A 21 32.125 7.482 9.098 1.00 0.00 C ATOM 0 H ALA A 21 32.142 7.185 6.610 1.00 0.00 H new ATOM 0 HA ALA A 21 33.637 6.022 8.570 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.364 7.453 10.161 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.647 8.317 8.631 1.00 0.00 H new ATOM 0 HB3 ALA A 21 31.050 7.610 8.972 1.00 0.00 H new ATOM 322 N VAL A 22 30.535 4.962 8.833 1.00 0.00 N ATOM 323 CA VAL A 22 29.677 3.878 9.392 1.00 0.00 C ATOM 324 C VAL A 22 30.200 2.494 8.966 1.00 0.00 C ATOM 325 O VAL A 22 30.640 1.713 9.787 1.00 0.00 O ATOM 326 CB VAL A 22 28.247 4.083 8.877 1.00 0.00 C ATOM 327 CG1 VAL A 22 27.427 2.806 9.070 1.00 0.00 C ATOM 328 CG2 VAL A 22 27.595 5.226 9.657 1.00 0.00 C ATOM 0 H VAL A 22 30.039 5.641 8.256 1.00 0.00 H new ATOM 0 HA VAL A 22 29.696 3.920 10.481 1.00 0.00 H new ATOM 0 HB VAL A 22 28.280 4.325 7.815 1.00 0.00 H new ATOM 0 HG11 VAL A 22 26.414 2.965 8.700 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.891 1.989 8.518 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.391 2.553 10.130 1.00 0.00 H new ATOM 0 HG21 VAL A 22 26.578 5.378 9.297 1.00 0.00 H new ATOM 0 HG22 VAL A 22 27.571 4.975 10.718 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.171 6.140 9.513 1.00 0.00 H new ATOM 338 N ILE A 23 30.142 2.176 7.699 1.00 0.00 N ATOM 339 CA ILE A 23 30.624 0.826 7.247 1.00 0.00 C ATOM 340 C ILE A 23 32.144 0.731 7.389 1.00 0.00 C ATOM 341 O ILE A 23 32.645 -0.166 8.025 1.00 0.00 O ATOM 342 CB ILE A 23 30.238 0.559 5.783 1.00 0.00 C ATOM 343 CG1 ILE A 23 30.018 1.880 5.040 1.00 0.00 C ATOM 344 CG2 ILE A 23 28.954 -0.271 5.736 1.00 0.00 C ATOM 345 CD1 ILE A 23 29.918 1.613 3.540 1.00 0.00 C ATOM 0 H ILE A 23 29.786 2.782 6.960 1.00 0.00 H new ATOM 0 HA ILE A 23 30.147 0.077 7.879 1.00 0.00 H new ATOM 0 HB ILE A 23 31.048 0.013 5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 23 29.107 2.362 5.395 1.00 0.00 H new ATOM 0 HG13 ILE A 23 30.841 2.565 5.244 1.00 0.00 H new ATOM 0 HG21 ILE A 23 28.681 -0.460 4.698 1.00 0.00 H new ATOM 0 HG22 ILE A 23 29.115 -1.220 6.247 1.00 0.00 H new ATOM 0 HG23 ILE A 23 28.150 0.275 6.229 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.761 2.554 3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 23 30.841 1.150 3.190 1.00 0.00 H new ATOM 0 HD13 ILE A 23 29.080 0.944 3.345 1.00 0.00 H new ATOM 357 N PHE A 24 32.867 1.644 6.793 1.00 0.00 N ATOM 358 CA PHE A 24 34.363 1.634 6.868 1.00 0.00 C ATOM 359 C PHE A 24 34.807 0.985 8.173 1.00 0.00 C ATOM 360 O PHE A 24 35.756 0.233 8.212 1.00 0.00 O ATOM 361 CB PHE A 24 34.876 3.081 6.826 1.00 0.00 C ATOM 362 CG PHE A 24 36.205 3.141 6.107 1.00 0.00 C ATOM 363 CD1 PHE A 24 36.284 2.810 4.748 1.00 0.00 C ATOM 364 CD2 PHE A 24 37.357 3.537 6.799 1.00 0.00 C ATOM 365 CE1 PHE A 24 37.515 2.874 4.083 1.00 0.00 C ATOM 366 CE2 PHE A 24 38.587 3.601 6.132 1.00 0.00 C ATOM 367 CZ PHE A 24 38.666 3.270 4.775 1.00 0.00 C ATOM 0 H PHE A 24 32.477 2.412 6.246 1.00 0.00 H new ATOM 0 HA PHE A 24 34.766 1.070 6.027 1.00 0.00 H new ATOM 0 HB2 PHE A 24 34.151 3.718 6.319 1.00 0.00 H new ATOM 0 HB3 PHE A 24 34.985 3.466 7.840 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.396 2.506 4.213 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.297 3.793 7.847 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.576 2.618 3.036 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.475 3.906 6.666 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.615 3.320 4.261 1.00 0.00 H new ATOM 377 N ILE A 25 34.102 1.245 9.237 1.00 0.00 N ATOM 378 CA ILE A 25 34.464 0.608 10.535 1.00 0.00 C ATOM 379 C ILE A 25 33.974 -0.844 10.524 1.00 0.00 C ATOM 380 O ILE A 25 34.743 -1.764 10.716 1.00 0.00 O ATOM 381 CB ILE A 25 33.817 1.380 11.690 1.00 0.00 C ATOM 382 CG1 ILE A 25 34.613 2.660 11.950 1.00 0.00 C ATOM 383 CG2 ILE A 25 33.815 0.520 12.957 1.00 0.00 C ATOM 384 CD1 ILE A 25 33.731 3.670 12.684 1.00 0.00 C ATOM 0 H ILE A 25 33.295 1.868 9.266 1.00 0.00 H new ATOM 0 HA ILE A 25 35.545 0.626 10.672 1.00 0.00 H new ATOM 0 HB ILE A 25 32.790 1.629 11.424 1.00 0.00 H new ATOM 0 HG12 ILE A 25 35.499 2.435 12.544 1.00 0.00 H new ATOM 0 HG13 ILE A 25 34.960 3.082 11.007 1.00 0.00 H new ATOM 0 HG21 ILE A 25 33.354 1.076 13.773 1.00 0.00 H new ATOM 0 HG22 ILE A 25 33.250 -0.394 12.775 1.00 0.00 H new ATOM 0 HG23 ILE A 25 34.840 0.265 13.226 1.00 0.00 H new ATOM 0 HD11 ILE A 25 34.299 4.582 12.869 1.00 0.00 H new ATOM 0 HD12 ILE A 25 32.859 3.903 12.073 1.00 0.00 H new ATOM 0 HD13 ILE A 25 33.406 3.246 13.634 1.00 0.00 H new ATOM 396 N TYR A 26 32.711 -1.067 10.269 1.00 0.00 N ATOM 397 CA TYR A 26 32.217 -2.471 10.212 1.00 0.00 C ATOM 398 C TYR A 26 32.978 -3.165 9.082 1.00 0.00 C ATOM 399 O TYR A 26 33.794 -4.037 9.303 1.00 0.00 O ATOM 400 CB TYR A 26 30.716 -2.477 9.915 1.00 0.00 C ATOM 401 CG TYR A 26 30.033 -3.506 10.782 1.00 0.00 C ATOM 402 CD1 TYR A 26 29.673 -3.188 12.097 1.00 0.00 C ATOM 403 CD2 TYR A 26 29.760 -4.780 10.270 1.00 0.00 C ATOM 404 CE1 TYR A 26 29.039 -4.144 12.900 1.00 0.00 C ATOM 405 CE2 TYR A 26 29.126 -5.736 11.072 1.00 0.00 C ATOM 406 CZ TYR A 26 28.766 -5.418 12.387 1.00 0.00 C ATOM 407 OH TYR A 26 28.144 -6.362 13.178 1.00 0.00 O ATOM 0 H TYR A 26 32.009 -0.346 10.100 1.00 0.00 H new ATOM 0 HA TYR A 26 32.378 -2.985 11.160 1.00 0.00 H new ATOM 0 HB2 TYR A 26 30.294 -1.490 10.103 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.544 -2.702 8.862 1.00 0.00 H new ATOM 0 HD1 TYR A 26 29.884 -2.205 12.492 1.00 0.00 H new ATOM 0 HD2 TYR A 26 30.039 -5.025 9.256 1.00 0.00 H new ATOM 0 HE1 TYR A 26 28.761 -3.899 13.914 1.00 0.00 H new ATOM 0 HE2 TYR A 26 28.915 -6.719 10.677 1.00 0.00 H new ATOM 0 HH TYR A 26 28.028 -7.191 12.668 1.00 0.00 H new ATOM 417 N PHE A 27 32.730 -2.741 7.873 1.00 0.00 N ATOM 418 CA PHE A 27 33.442 -3.306 6.695 1.00 0.00 C ATOM 419 C PHE A 27 34.909 -3.547 7.060 1.00 0.00 C ATOM 420 O PHE A 27 35.494 -4.547 6.703 1.00 0.00 O ATOM 421 CB PHE A 27 33.387 -2.275 5.561 1.00 0.00 C ATOM 422 CG PHE A 27 32.642 -2.839 4.375 1.00 0.00 C ATOM 423 CD1 PHE A 27 31.362 -3.381 4.540 1.00 0.00 C ATOM 424 CD2 PHE A 27 33.232 -2.808 3.106 1.00 0.00 C ATOM 425 CE1 PHE A 27 30.672 -3.892 3.434 1.00 0.00 C ATOM 426 CE2 PHE A 27 32.543 -3.321 2.001 1.00 0.00 C ATOM 427 CZ PHE A 27 31.262 -3.862 2.165 1.00 0.00 C ATOM 0 H PHE A 27 32.051 -2.013 7.650 1.00 0.00 H new ATOM 0 HA PHE A 27 32.977 -4.243 6.390 1.00 0.00 H new ATOM 0 HB2 PHE A 27 32.895 -1.367 5.910 1.00 0.00 H new ATOM 0 HB3 PHE A 27 34.398 -1.996 5.265 1.00 0.00 H new ATOM 0 HD1 PHE A 27 30.907 -3.405 5.519 1.00 0.00 H new ATOM 0 HD2 PHE A 27 34.219 -2.388 2.980 1.00 0.00 H new ATOM 0 HE1 PHE A 27 29.684 -4.310 3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 27 32.999 -3.300 1.022 1.00 0.00 H new ATOM 0 HZ PHE A 27 30.729 -4.256 1.312 1.00 0.00 H new ATOM 437 N ALA A 28 35.502 -2.618 7.763 1.00 0.00 N ATOM 438 CA ALA A 28 36.937 -2.752 8.151 1.00 0.00 C ATOM 439 C ALA A 28 37.187 -4.078 8.869 1.00 0.00 C ATOM 440 O ALA A 28 38.091 -4.819 8.541 1.00 0.00 O ATOM 441 CB ALA A 28 37.295 -1.610 9.102 1.00 0.00 C ATOM 0 H ALA A 28 35.049 -1.764 8.088 1.00 0.00 H new ATOM 0 HA ALA A 28 37.548 -2.719 7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 28 38.342 -1.695 9.395 1.00 0.00 H new ATOM 0 HB2 ALA A 28 37.134 -0.655 8.601 1.00 0.00 H new ATOM 0 HB3 ALA A 28 36.665 -1.665 9.990 1.00 0.00 H new ATOM 447 N ALA A 29 36.408 -4.359 9.866 1.00 0.00 N ATOM 448 CA ALA A 29 36.597 -5.612 10.649 1.00 0.00 C ATOM 449 C ALA A 29 36.645 -6.829 9.725 1.00 0.00 C ATOM 450 O ALA A 29 37.594 -7.587 9.727 1.00 0.00 O ATOM 451 CB ALA A 29 35.428 -5.771 11.619 1.00 0.00 C ATOM 0 H ALA A 29 35.637 -3.769 10.180 1.00 0.00 H new ATOM 0 HA ALA A 29 37.540 -5.547 11.191 1.00 0.00 H new ATOM 0 HB1 ALA A 29 35.557 -6.686 12.197 1.00 0.00 H new ATOM 0 HB2 ALA A 29 35.397 -4.916 12.294 1.00 0.00 H new ATOM 0 HB3 ALA A 29 34.495 -5.825 11.058 1.00 0.00 H new ATOM 457 N LEU A 30 35.616 -7.036 8.959 1.00 0.00 N ATOM 458 CA LEU A 30 35.586 -8.225 8.060 1.00 0.00 C ATOM 459 C LEU A 30 35.811 -7.810 6.606 1.00 0.00 C ATOM 460 O LEU A 30 35.193 -8.338 5.703 1.00 0.00 O ATOM 461 CB LEU A 30 34.230 -8.920 8.190 1.00 0.00 C ATOM 462 CG LEU A 30 33.911 -9.133 9.670 1.00 0.00 C ATOM 463 CD1 LEU A 30 32.973 -8.027 10.152 1.00 0.00 C ATOM 464 CD2 LEU A 30 33.231 -10.491 9.853 1.00 0.00 C ATOM 0 H LEU A 30 34.793 -6.436 8.914 1.00 0.00 H new ATOM 0 HA LEU A 30 36.384 -8.907 8.352 1.00 0.00 H new ATOM 0 HB2 LEU A 30 33.453 -8.316 7.722 1.00 0.00 H new ATOM 0 HB3 LEU A 30 34.248 -9.877 7.669 1.00 0.00 H new ATOM 0 HG LEU A 30 34.834 -9.106 10.249 1.00 0.00 H new ATOM 0 HD11 LEU A 30 32.745 -8.178 11.207 1.00 0.00 H new ATOM 0 HD12 LEU A 30 33.455 -7.058 10.020 1.00 0.00 H new ATOM 0 HD13 LEU A 30 32.050 -8.055 9.573 1.00 0.00 H new ATOM 0 HD21 LEU A 30 33.003 -10.644 10.908 1.00 0.00 H new ATOM 0 HD22 LEU A 30 32.307 -10.516 9.275 1.00 0.00 H new ATOM 0 HD23 LEU A 30 33.897 -11.281 9.507 1.00 0.00 H new ATOM 476 N SER A 31 36.681 -6.872 6.364 1.00 0.00 N ATOM 477 CA SER A 31 36.919 -6.446 4.956 1.00 0.00 C ATOM 478 C SER A 31 38.055 -7.265 4.323 1.00 0.00 C ATOM 479 O SER A 31 37.874 -7.866 3.282 1.00 0.00 O ATOM 480 CB SER A 31 37.264 -4.953 4.905 1.00 0.00 C ATOM 481 OG SER A 31 38.440 -4.760 4.127 1.00 0.00 O ATOM 0 H SER A 31 37.233 -6.385 7.070 1.00 0.00 H new ATOM 0 HA SER A 31 36.005 -6.622 4.388 1.00 0.00 H new ATOM 0 HB2 SER A 31 36.435 -4.393 4.474 1.00 0.00 H new ATOM 0 HB3 SER A 31 37.417 -4.570 5.914 1.00 0.00 H new ATOM 0 HG SER A 31 38.658 -3.805 4.094 1.00 0.00 H new ATOM 487 N PRO A 32 39.202 -7.231 4.950 1.00 0.00 N ATOM 488 CA PRO A 32 40.472 -7.904 4.516 1.00 0.00 C ATOM 489 C PRO A 32 40.629 -9.292 5.150 1.00 0.00 C ATOM 490 O PRO A 32 41.427 -10.091 4.707 1.00 0.00 O ATOM 491 CB PRO A 32 41.578 -6.987 5.019 1.00 0.00 C ATOM 492 CG PRO A 32 40.999 -6.213 6.194 1.00 0.00 C ATOM 493 CD PRO A 32 39.500 -6.513 6.231 1.00 0.00 C ATOM 0 HA PRO A 32 40.490 -8.056 3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 32 42.450 -7.564 5.327 1.00 0.00 H new ATOM 0 HB3 PRO A 32 41.907 -6.308 4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 32 41.476 -6.514 7.127 1.00 0.00 H new ATOM 0 HG3 PRO A 32 41.176 -5.144 6.076 1.00 0.00 H new ATOM 0 HD2 PRO A 32 39.244 -7.128 7.094 1.00 0.00 H new ATOM 0 HD3 PRO A 32 38.918 -5.595 6.310 1.00 0.00 H new ATOM 501 N ALA A 33 39.903 -9.577 6.191 1.00 0.00 N ATOM 502 CA ALA A 33 40.047 -10.903 6.860 1.00 0.00 C ATOM 503 C ALA A 33 39.699 -12.043 5.896 1.00 0.00 C ATOM 504 O ALA A 33 40.435 -13.000 5.768 1.00 0.00 O ATOM 505 CB ALA A 33 39.117 -10.963 8.073 1.00 0.00 C ATOM 0 H ALA A 33 39.215 -8.951 6.610 1.00 0.00 H new ATOM 0 HA ALA A 33 41.083 -11.021 7.176 1.00 0.00 H new ATOM 0 HB1 ALA A 33 39.221 -11.931 8.563 1.00 0.00 H new ATOM 0 HB2 ALA A 33 39.381 -10.171 8.774 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.085 -10.830 7.747 1.00 0.00 H new ATOM 511 N ILE A 34 38.576 -11.965 5.237 1.00 0.00 N ATOM 512 CA ILE A 34 38.178 -13.064 4.307 1.00 0.00 C ATOM 513 C ILE A 34 38.980 -12.995 3.002 1.00 0.00 C ATOM 514 O ILE A 34 39.365 -14.007 2.450 1.00 0.00 O ATOM 515 CB ILE A 34 36.684 -12.944 3.992 1.00 0.00 C ATOM 516 CG1 ILE A 34 36.278 -14.053 3.019 1.00 0.00 C ATOM 517 CG2 ILE A 34 36.399 -11.583 3.354 1.00 0.00 C ATOM 518 CD1 ILE A 34 35.356 -15.045 3.731 1.00 0.00 C ATOM 0 H ILE A 34 37.916 -11.190 5.301 1.00 0.00 H new ATOM 0 HA ILE A 34 38.385 -14.019 4.790 1.00 0.00 H new ATOM 0 HB ILE A 34 36.113 -13.038 4.916 1.00 0.00 H new ATOM 0 HG12 ILE A 34 35.771 -13.625 2.154 1.00 0.00 H new ATOM 0 HG13 ILE A 34 37.164 -14.567 2.646 1.00 0.00 H new ATOM 0 HG21 ILE A 34 35.335 -11.501 3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 34 36.687 -10.790 4.044 1.00 0.00 H new ATOM 0 HG23 ILE A 34 36.971 -11.487 2.431 1.00 0.00 H new ATOM 0 HD11 ILE A 34 35.067 -15.835 3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 34 35.879 -15.482 4.581 1.00 0.00 H new ATOM 0 HD13 ILE A 34 34.464 -14.526 4.082 1.00 0.00 H new ATOM 530 N THR A 35 39.222 -11.821 2.491 1.00 0.00 N ATOM 531 CA THR A 35 39.981 -11.714 1.213 1.00 0.00 C ATOM 532 C THR A 35 41.481 -11.592 1.489 1.00 0.00 C ATOM 533 O THR A 35 42.211 -11.001 0.718 1.00 0.00 O ATOM 534 CB THR A 35 39.505 -10.484 0.439 1.00 0.00 C ATOM 535 OG1 THR A 35 40.004 -10.540 -0.890 1.00 0.00 O ATOM 536 CG2 THR A 35 40.014 -9.218 1.124 1.00 0.00 C ATOM 0 H THR A 35 38.929 -10.934 2.900 1.00 0.00 H new ATOM 0 HA THR A 35 39.804 -12.614 0.624 1.00 0.00 H new ATOM 0 HB THR A 35 38.415 -10.468 0.418 1.00 0.00 H new ATOM 0 HG1 THR A 35 40.970 -10.704 -0.870 1.00 0.00 H new ATOM 0 HG21 THR A 35 39.674 -8.343 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 35 39.629 -9.176 2.143 1.00 0.00 H new ATOM 0 HG23 THR A 35 41.104 -9.230 1.148 1.00 0.00 H new ATOM 544 N PHE A 36 41.954 -12.144 2.572 1.00 0.00 N ATOM 545 CA PHE A 36 43.412 -12.049 2.868 1.00 0.00 C ATOM 546 C PHE A 36 44.146 -13.236 2.233 1.00 0.00 C ATOM 547 O PHE A 36 44.105 -14.342 2.735 1.00 0.00 O ATOM 548 CB PHE A 36 43.644 -12.061 4.382 1.00 0.00 C ATOM 549 CG PHE A 36 44.869 -11.236 4.705 1.00 0.00 C ATOM 550 CD1 PHE A 36 44.764 -9.845 4.823 1.00 0.00 C ATOM 551 CD2 PHE A 36 46.109 -11.862 4.883 1.00 0.00 C ATOM 552 CE1 PHE A 36 45.900 -9.080 5.120 1.00 0.00 C ATOM 553 CE2 PHE A 36 47.244 -11.096 5.180 1.00 0.00 C ATOM 554 CZ PHE A 36 47.139 -9.706 5.298 1.00 0.00 C ATOM 0 H PHE A 36 41.400 -12.653 3.260 1.00 0.00 H new ATOM 0 HA PHE A 36 43.796 -11.117 2.454 1.00 0.00 H new ATOM 0 HB2 PHE A 36 42.773 -11.658 4.898 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.777 -13.084 4.733 1.00 0.00 H new ATOM 0 HD1 PHE A 36 43.808 -9.362 4.685 1.00 0.00 H new ATOM 0 HD2 PHE A 36 46.190 -12.935 4.791 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.819 -8.007 5.212 1.00 0.00 H new ATOM 0 HE2 PHE A 36 48.200 -11.579 5.318 1.00 0.00 H new ATOM 0 HZ PHE A 36 48.014 -9.116 5.526 1.00 0.00 H new ATOM 564 N GLY A 37 44.825 -13.013 1.137 1.00 0.00 N ATOM 565 CA GLY A 37 45.570 -14.127 0.478 1.00 0.00 C ATOM 566 C GLY A 37 45.189 -14.212 -1.003 1.00 0.00 C ATOM 567 O GLY A 37 44.090 -14.597 -1.351 1.00 0.00 O ATOM 0 H GLY A 37 44.896 -12.109 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 37 46.643 -13.965 0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 37 45.343 -15.070 0.975 1.00 0.00 H new ATOM 571 N GLY A 38 46.095 -13.866 -1.880 1.00 0.00 N ATOM 572 CA GLY A 38 45.788 -13.938 -3.338 1.00 0.00 C ATOM 573 C GLY A 38 45.873 -12.540 -3.961 1.00 0.00 C ATOM 574 O GLY A 38 46.334 -12.375 -5.072 1.00 0.00 O ATOM 0 H GLY A 38 47.033 -13.537 -1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 38 46.490 -14.609 -3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 38 44.791 -14.352 -3.488 1.00 0.00 H new ATOM 578 N LEU A 39 45.428 -11.534 -3.257 1.00 0.00 N ATOM 579 CA LEU A 39 45.481 -10.150 -3.814 1.00 0.00 C ATOM 580 C LEU A 39 46.898 -9.841 -4.300 1.00 0.00 C ATOM 581 O LEU A 39 47.827 -9.759 -3.522 1.00 0.00 O ATOM 582 CB LEU A 39 45.090 -9.147 -2.727 1.00 0.00 C ATOM 583 CG LEU A 39 45.883 -9.438 -1.453 1.00 0.00 C ATOM 584 CD1 LEU A 39 46.956 -8.365 -1.260 1.00 0.00 C ATOM 585 CD2 LEU A 39 44.931 -9.433 -0.255 1.00 0.00 C ATOM 0 H LEU A 39 45.030 -11.610 -2.321 1.00 0.00 H new ATOM 0 HA LEU A 39 44.787 -10.074 -4.651 1.00 0.00 H new ATOM 0 HB2 LEU A 39 45.289 -8.131 -3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 39 44.021 -9.212 -2.525 1.00 0.00 H new ATOM 0 HG LEU A 39 46.362 -10.414 -1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 39 47.520 -8.574 -0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 39 47.632 -8.368 -2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 39 46.482 -7.387 -1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 39 45.492 -9.640 0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 39 44.454 -8.456 -0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 39 44.168 -10.199 -0.393 1.00 0.00 H new ATOM 597 N LEU A 40 47.069 -9.663 -5.582 1.00 0.00 N ATOM 598 CA LEU A 40 48.425 -9.352 -6.118 1.00 0.00 C ATOM 599 C LEU A 40 48.508 -7.860 -6.452 1.00 0.00 C ATOM 600 O LEU A 40 49.401 -7.418 -7.147 1.00 0.00 O ATOM 601 CB LEU A 40 48.672 -10.178 -7.385 1.00 0.00 C ATOM 602 CG LEU A 40 49.976 -10.965 -7.235 1.00 0.00 C ATOM 603 CD1 LEU A 40 49.764 -12.405 -7.707 1.00 0.00 C ATOM 604 CD2 LEU A 40 51.066 -10.307 -8.082 1.00 0.00 C ATOM 0 H LEU A 40 46.328 -9.719 -6.281 1.00 0.00 H new ATOM 0 HA LEU A 40 49.180 -9.599 -5.372 1.00 0.00 H new ATOM 0 HB2 LEU A 40 47.840 -10.861 -7.554 1.00 0.00 H new ATOM 0 HB3 LEU A 40 48.728 -9.523 -8.254 1.00 0.00 H new ATOM 0 HG LEU A 40 50.279 -10.969 -6.188 1.00 0.00 H new ATOM 0 HD11 LEU A 40 50.694 -12.964 -7.599 1.00 0.00 H new ATOM 0 HD12 LEU A 40 48.987 -12.875 -7.104 1.00 0.00 H new ATOM 0 HD13 LEU A 40 49.461 -12.404 -8.754 1.00 0.00 H new ATOM 0 HD21 LEU A 40 51.996 -10.866 -7.977 1.00 0.00 H new ATOM 0 HD22 LEU A 40 50.761 -10.304 -9.129 1.00 0.00 H new ATOM 0 HD23 LEU A 40 51.219 -9.282 -7.745 1.00 0.00 H new ATOM 616 N GLY A 41 47.580 -7.081 -5.962 1.00 0.00 N ATOM 617 CA GLY A 41 47.597 -5.615 -6.249 1.00 0.00 C ATOM 618 C GLY A 41 46.175 -5.144 -6.568 1.00 0.00 C ATOM 619 O GLY A 41 45.504 -5.697 -7.416 1.00 0.00 O ATOM 0 H GLY A 41 46.809 -7.397 -5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 41 47.989 -5.069 -5.391 1.00 0.00 H new ATOM 0 HA3 GLY A 41 48.259 -5.405 -7.089 1.00 0.00 H new ATOM 623 N GLU A 42 45.706 -4.131 -5.888 1.00 0.00 N ATOM 624 CA GLU A 42 44.324 -3.634 -6.147 1.00 0.00 C ATOM 625 C GLU A 42 44.284 -2.869 -7.474 1.00 0.00 C ATOM 626 O GLU A 42 43.600 -3.255 -8.401 1.00 0.00 O ATOM 627 CB GLU A 42 43.896 -2.706 -5.008 1.00 0.00 C ATOM 628 CG GLU A 42 42.579 -3.204 -4.407 1.00 0.00 C ATOM 629 CD GLU A 42 42.447 -2.700 -2.968 1.00 0.00 C ATOM 630 OE1 GLU A 42 42.667 -1.520 -2.751 1.00 0.00 O ATOM 631 OE2 GLU A 42 42.127 -3.503 -2.106 1.00 0.00 O ATOM 0 H GLU A 42 46.220 -3.627 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 42 43.642 -4.482 -6.204 1.00 0.00 H new ATOM 0 HB2 GLU A 42 44.669 -2.675 -4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 42 43.776 -1.689 -5.380 1.00 0.00 H new ATOM 0 HG2 GLU A 42 41.739 -2.851 -5.005 1.00 0.00 H new ATOM 0 HG3 GLU A 42 42.548 -4.293 -4.426 1.00 0.00 H new ATOM 638 N LYS A 43 45.007 -1.787 -7.573 1.00 0.00 N ATOM 639 CA LYS A 43 45.001 -1.002 -8.840 1.00 0.00 C ATOM 640 C LYS A 43 46.309 -0.218 -8.966 1.00 0.00 C ATOM 641 O LYS A 43 46.279 0.985 -8.760 1.00 0.00 O ATOM 642 CB LYS A 43 43.821 -0.028 -8.825 1.00 0.00 C ATOM 643 CG LYS A 43 43.820 0.793 -10.114 1.00 0.00 C ATOM 644 CD LYS A 43 43.060 0.032 -11.201 1.00 0.00 C ATOM 645 CE LYS A 43 43.501 0.532 -12.577 1.00 0.00 C ATOM 646 NZ LYS A 43 42.974 -0.383 -13.628 1.00 0.00 N ATOM 647 OXT LYS A 43 47.318 -0.833 -9.266 1.00 0.00 O ATOM 0 H LYS A 43 45.601 -1.413 -6.833 1.00 0.00 H new ATOM 0 HA LYS A 43 44.905 -1.680 -9.688 1.00 0.00 H new ATOM 0 HB2 LYS A 43 42.884 -0.577 -8.730 1.00 0.00 H new ATOM 0 HB3 LYS A 43 43.892 0.633 -7.961 1.00 0.00 H new ATOM 0 HG2 LYS A 43 43.354 1.763 -9.940 1.00 0.00 H new ATOM 0 HG3 LYS A 43 44.843 0.985 -10.437 1.00 0.00 H new ATOM 0 HD2 LYS A 43 43.251 -1.037 -11.112 1.00 0.00 H new ATOM 0 HD3 LYS A 43 41.987 0.175 -11.077 1.00 0.00 H new ATOM 0 HE2 LYS A 43 43.133 1.545 -12.743 1.00 0.00 H new ATOM 0 HE3 LYS A 43 44.589 0.575 -12.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 43.273 -0.044 -14.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 43.345 -1.342 -13.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 41.935 -0.402 -13.582 1.00 0.00 H new TER 661 LYS A 43