USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=10 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 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 99:sc= 0.598 USER MOD Single : A 11 THR OG1 : rot 160:sc= -1.89! USER MOD Single : A 15 SER OG : rot 180:sc= -1.59! USER MOD Single : A 17 GLN : amide:sc= -7.42! C(o=-7.4!,f=-12!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 157:sc= -0.0678 (180deg=-0.443) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 27.171 -8.376 1.114 1.00 0.00 C HETATM 2 O ACE A 1 27.207 -9.271 0.292 1.00 0.00 O HETATM 3 CH3 ACE A 1 28.249 -7.291 1.153 1.00 0.00 C HETATM 0 H1 ACE A 1 27.789 -6.315 0.999 1.00 0.00 H new HETATM 0 H2 ACE A 1 28.748 -7.308 2.122 1.00 0.00 H new HETATM 0 H3 ACE A 1 28.980 -7.476 0.366 1.00 0.00 H new ATOM 7 N ARG A 2 26.211 -8.303 1.995 1.00 0.00 N ATOM 8 CA ARG A 2 25.132 -9.330 2.006 1.00 0.00 C ATOM 9 C ARG A 2 24.206 -9.109 0.808 1.00 0.00 C ATOM 10 O ARG A 2 23.911 -10.022 0.063 1.00 0.00 O ATOM 11 CB ARG A 2 24.329 -9.215 3.304 1.00 0.00 C ATOM 12 CG ARG A 2 25.044 -9.984 4.417 1.00 0.00 C ATOM 13 CD ARG A 2 25.528 -9.003 5.487 1.00 0.00 C ATOM 14 NE ARG A 2 27.017 -9.012 5.533 1.00 0.00 N ATOM 15 CZ ARG A 2 27.636 -8.999 6.681 1.00 0.00 C ATOM 16 NH1 ARG A 2 27.034 -8.537 7.744 1.00 0.00 N ATOM 17 NH2 ARG A 2 28.859 -9.449 6.768 1.00 0.00 N ATOM 0 H ARG A 2 26.128 -7.577 2.707 1.00 0.00 H new ATOM 0 HA ARG A 2 25.575 -10.324 1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 2 24.219 -8.167 3.584 1.00 0.00 H new ATOM 0 HB3 ARG A 2 23.325 -9.614 3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 2 24.369 -10.716 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 2 25.889 -10.537 4.007 1.00 0.00 H new ATOM 0 HD2 ARG A 2 25.167 -7.999 5.265 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.122 -9.280 6.460 1.00 0.00 H new ATOM 0 HE ARG A 2 27.553 -9.028 4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 2 26.079 -8.186 7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 2 27.519 -8.527 8.641 1.00 0.00 H new ATOM 0 HH21 ARG A 2 29.330 -9.810 5.938 1.00 0.00 H new ATOM 0 HH22 ARG A 2 29.343 -9.439 7.666 1.00 0.00 H new ATOM 31 N TYR A 3 23.750 -7.902 0.611 1.00 0.00 N ATOM 32 CA TYR A 3 22.851 -7.627 -0.544 1.00 0.00 C ATOM 33 C TYR A 3 22.813 -6.122 -0.829 1.00 0.00 C ATOM 34 O TYR A 3 21.763 -5.512 -0.777 1.00 0.00 O ATOM 35 CB TYR A 3 21.438 -8.113 -0.215 1.00 0.00 C ATOM 36 CG TYR A 3 20.908 -7.343 0.971 1.00 0.00 C ATOM 37 CD1 TYR A 3 21.517 -7.481 2.224 1.00 0.00 C ATOM 38 CD2 TYR A 3 19.811 -6.487 0.818 1.00 0.00 C ATOM 39 CE1 TYR A 3 21.028 -6.766 3.323 1.00 0.00 C ATOM 40 CE2 TYR A 3 19.322 -5.771 1.917 1.00 0.00 C ATOM 41 CZ TYR A 3 19.931 -5.910 3.170 1.00 0.00 C ATOM 42 OH TYR A 3 19.451 -5.203 4.253 1.00 0.00 O ATOM 0 H TYR A 3 23.961 -7.096 1.199 1.00 0.00 H new ATOM 0 HA TYR A 3 23.227 -8.151 -1.423 1.00 0.00 H new ATOM 0 HB2 TYR A 3 20.784 -7.973 -1.075 1.00 0.00 H new ATOM 0 HB3 TYR A 3 21.451 -9.180 0.006 1.00 0.00 H new ATOM 0 HD1 TYR A 3 22.365 -8.140 2.342 1.00 0.00 H new ATOM 0 HD2 TYR A 3 19.342 -6.379 -0.149 1.00 0.00 H new ATOM 0 HE1 TYR A 3 21.497 -6.875 4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 3 18.475 -5.111 1.798 1.00 0.00 H new ATOM 0 HH TYR A 3 18.688 -4.656 3.974 1.00 0.00 H new ATOM 52 N PRO A 4 23.961 -5.566 -1.126 1.00 0.00 N ATOM 53 CA PRO A 4 24.182 -4.119 -1.448 1.00 0.00 C ATOM 54 C PRO A 4 24.054 -3.893 -2.957 1.00 0.00 C ATOM 55 O PRO A 4 23.914 -2.779 -3.421 1.00 0.00 O ATOM 56 CB PRO A 4 25.604 -3.824 -0.995 1.00 0.00 C ATOM 57 CG PRO A 4 26.346 -5.149 -1.014 1.00 0.00 C ATOM 58 CD PRO A 4 25.299 -6.249 -1.207 1.00 0.00 C ATOM 0 HA PRO A 4 23.453 -3.473 -0.958 1.00 0.00 H new ATOM 0 HB2 PRO A 4 26.081 -3.103 -1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.611 -3.390 0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 4 27.078 -5.169 -1.821 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.893 -5.297 -0.083 1.00 0.00 H new ATOM 0 HD2 PRO A 4 25.427 -6.745 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 4 25.393 -7.016 -0.438 1.00 0.00 H new ATOM 66 N TYR A 5 24.115 -4.946 -3.723 1.00 0.00 N ATOM 67 CA TYR A 5 24.013 -4.809 -5.204 1.00 0.00 C ATOM 68 C TYR A 5 22.545 -4.704 -5.625 1.00 0.00 C ATOM 69 O TYR A 5 22.235 -4.304 -6.729 1.00 0.00 O ATOM 70 CB TYR A 5 24.639 -6.042 -5.856 1.00 0.00 C ATOM 71 CG TYR A 5 24.941 -5.755 -7.306 1.00 0.00 C ATOM 72 CD1 TYR A 5 25.858 -4.754 -7.647 1.00 0.00 C ATOM 73 CD2 TYR A 5 24.304 -6.493 -8.309 1.00 0.00 C ATOM 74 CE1 TYR A 5 26.138 -4.493 -8.993 1.00 0.00 C ATOM 75 CE2 TYR A 5 24.584 -6.232 -9.655 1.00 0.00 C ATOM 76 CZ TYR A 5 25.500 -5.231 -9.997 1.00 0.00 C ATOM 77 OH TYR A 5 25.778 -4.976 -11.324 1.00 0.00 O ATOM 0 H TYR A 5 24.232 -5.901 -3.386 1.00 0.00 H new ATOM 0 HA TYR A 5 24.536 -3.907 -5.521 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.554 -6.317 -5.332 1.00 0.00 H new ATOM 0 HB3 TYR A 5 23.960 -6.891 -5.778 1.00 0.00 H new ATOM 0 HD1 TYR A 5 26.349 -4.184 -6.872 1.00 0.00 H new ATOM 0 HD2 TYR A 5 23.596 -7.264 -8.045 1.00 0.00 H new ATOM 0 HE1 TYR A 5 26.847 -3.722 -9.257 1.00 0.00 H new ATOM 0 HE2 TYR A 5 24.093 -6.803 -10.429 1.00 0.00 H new ATOM 0 HH TYR A 5 25.251 -5.578 -11.890 1.00 0.00 H new ATOM 87 N TYR A 6 21.640 -5.071 -4.762 1.00 0.00 N ATOM 88 CA TYR A 6 20.193 -5.005 -5.122 1.00 0.00 C ATOM 89 C TYR A 6 19.733 -3.546 -5.198 1.00 0.00 C ATOM 90 O TYR A 6 19.223 -3.100 -6.207 1.00 0.00 O ATOM 91 CB TYR A 6 19.373 -5.741 -4.060 1.00 0.00 C ATOM 92 CG TYR A 6 18.081 -6.231 -4.669 1.00 0.00 C ATOM 93 CD1 TYR A 6 18.094 -6.881 -5.909 1.00 0.00 C ATOM 94 CD2 TYR A 6 16.871 -6.037 -3.992 1.00 0.00 C ATOM 95 CE1 TYR A 6 16.897 -7.336 -6.473 1.00 0.00 C ATOM 96 CE2 TYR A 6 15.673 -6.493 -4.557 1.00 0.00 C ATOM 97 CZ TYR A 6 15.686 -7.143 -5.797 1.00 0.00 C ATOM 98 OH TYR A 6 14.506 -7.591 -6.354 1.00 0.00 O ATOM 0 H TYR A 6 21.838 -5.414 -3.822 1.00 0.00 H new ATOM 0 HA TYR A 6 20.047 -5.474 -6.095 1.00 0.00 H new ATOM 0 HB2 TYR A 6 19.942 -6.582 -3.664 1.00 0.00 H new ATOM 0 HB3 TYR A 6 19.163 -5.076 -3.222 1.00 0.00 H new ATOM 0 HD1 TYR A 6 19.028 -7.031 -6.430 1.00 0.00 H new ATOM 0 HD2 TYR A 6 16.861 -5.536 -3.035 1.00 0.00 H new ATOM 0 HE1 TYR A 6 16.907 -7.836 -7.430 1.00 0.00 H new ATOM 0 HE2 TYR A 6 14.739 -6.343 -4.036 1.00 0.00 H new ATOM 0 HH TYR A 6 13.760 -7.378 -5.755 1.00 0.00 H new ATOM 108 N LEU A 7 19.896 -2.803 -4.138 1.00 0.00 N ATOM 109 CA LEU A 7 19.452 -1.378 -4.148 1.00 0.00 C ATOM 110 C LEU A 7 20.367 -0.546 -5.050 1.00 0.00 C ATOM 111 O LEU A 7 19.910 0.253 -5.843 1.00 0.00 O ATOM 112 CB LEU A 7 19.503 -0.821 -2.725 1.00 0.00 C ATOM 113 CG LEU A 7 18.098 -0.841 -2.120 1.00 0.00 C ATOM 114 CD1 LEU A 7 18.046 -1.863 -0.984 1.00 0.00 C ATOM 115 CD2 LEU A 7 17.761 0.547 -1.571 1.00 0.00 C ATOM 0 H LEU A 7 20.317 -3.120 -3.265 1.00 0.00 H new ATOM 0 HA LEU A 7 18.433 -1.327 -4.530 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.182 -1.416 -2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.892 0.197 -2.735 1.00 0.00 H new ATOM 0 HG LEU A 7 17.375 -1.115 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.045 -1.877 -0.553 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.288 -2.852 -1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.768 -1.589 -0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.760 0.534 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.484 0.820 -0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.798 1.277 -2.380 1.00 0.00 H new ATOM 127 N SER A 8 21.654 -0.719 -4.931 1.00 0.00 N ATOM 128 CA SER A 8 22.594 0.072 -5.777 1.00 0.00 C ATOM 129 C SER A 8 22.085 0.118 -7.221 1.00 0.00 C ATOM 130 O SER A 8 22.390 1.027 -7.968 1.00 0.00 O ATOM 131 CB SER A 8 23.977 -0.580 -5.744 1.00 0.00 C ATOM 132 OG SER A 8 24.630 -0.229 -4.530 1.00 0.00 O ATOM 0 H SER A 8 22.096 -1.373 -4.285 1.00 0.00 H new ATOM 0 HA SER A 8 22.658 1.088 -5.389 1.00 0.00 H new ATOM 0 HB2 SER A 8 23.884 -1.663 -5.821 1.00 0.00 H new ATOM 0 HB3 SER A 8 24.569 -0.250 -6.598 1.00 0.00 H new ATOM 0 HG SER A 8 24.536 -0.961 -3.885 1.00 0.00 H new ATOM 138 N ASP A 9 21.318 -0.858 -7.624 1.00 0.00 N ATOM 139 CA ASP A 9 20.796 -0.875 -9.021 1.00 0.00 C ATOM 140 C ASP A 9 20.141 0.470 -9.364 1.00 0.00 C ATOM 141 O ASP A 9 20.586 1.177 -10.247 1.00 0.00 O ATOM 142 CB ASP A 9 19.758 -1.990 -9.160 1.00 0.00 C ATOM 143 CG ASP A 9 20.401 -3.332 -8.806 1.00 0.00 C ATOM 144 OD1 ASP A 9 21.619 -3.404 -8.812 1.00 0.00 O ATOM 145 OD2 ASP A 9 19.664 -4.266 -8.535 1.00 0.00 O ATOM 0 H ASP A 9 21.029 -1.646 -7.045 1.00 0.00 H new ATOM 0 HA ASP A 9 21.626 -1.050 -9.705 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.910 -1.796 -8.503 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.372 -2.017 -10.179 1.00 0.00 H new ATOM 150 N ILE A 10 19.081 0.822 -8.687 1.00 0.00 N ATOM 151 CA ILE A 10 18.393 2.113 -8.992 1.00 0.00 C ATOM 152 C ILE A 10 19.319 3.294 -8.684 1.00 0.00 C ATOM 153 O ILE A 10 19.413 4.233 -9.448 1.00 0.00 O ATOM 154 CB ILE A 10 17.129 2.227 -8.142 1.00 0.00 C ATOM 155 CG1 ILE A 10 16.098 1.203 -8.623 1.00 0.00 C ATOM 156 CG2 ILE A 10 16.549 3.636 -8.281 1.00 0.00 C ATOM 157 CD1 ILE A 10 14.835 1.306 -7.766 1.00 0.00 C ATOM 0 H ILE A 10 18.661 0.273 -7.937 1.00 0.00 H new ATOM 0 HA ILE A 10 18.132 2.133 -10.050 1.00 0.00 H new ATOM 0 HB ILE A 10 17.374 2.034 -7.097 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.855 1.381 -9.670 1.00 0.00 H new ATOM 0 HG13 ILE A 10 16.512 0.197 -8.559 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.647 3.719 -7.675 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.283 4.367 -7.941 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.303 3.827 -9.326 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.102 0.576 -8.110 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.085 1.106 -6.724 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.417 2.309 -7.853 1.00 0.00 H new ATOM 169 N THR A 11 19.998 3.260 -7.570 1.00 0.00 N ATOM 170 CA THR A 11 20.910 4.388 -7.216 1.00 0.00 C ATOM 171 C THR A 11 22.114 4.404 -8.164 1.00 0.00 C ATOM 172 O THR A 11 22.961 5.272 -8.088 1.00 0.00 O ATOM 173 CB THR A 11 21.403 4.215 -5.776 1.00 0.00 C ATOM 174 OG1 THR A 11 22.322 3.133 -5.721 1.00 0.00 O ATOM 175 CG2 THR A 11 20.216 3.926 -4.855 1.00 0.00 C ATOM 0 H THR A 11 19.962 2.501 -6.889 1.00 0.00 H new ATOM 0 HA THR A 11 20.366 5.328 -7.308 1.00 0.00 H new ATOM 0 HB THR A 11 21.896 5.131 -5.449 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.872 3.212 -4.914 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.571 3.804 -3.832 1.00 0.00 H new ATOM 0 HG22 THR A 11 19.512 4.757 -4.898 1.00 0.00 H new ATOM 0 HG23 THR A 11 19.719 3.012 -5.178 1.00 0.00 H new ATOM 183 N ASP A 12 22.204 3.451 -9.051 1.00 0.00 N ATOM 184 CA ASP A 12 23.357 3.413 -9.993 1.00 0.00 C ATOM 185 C ASP A 12 23.329 4.642 -10.906 1.00 0.00 C ATOM 186 O ASP A 12 24.342 5.267 -11.150 1.00 0.00 O ATOM 187 CB ASP A 12 23.276 2.144 -10.844 1.00 0.00 C ATOM 188 CG ASP A 12 24.686 1.716 -11.255 1.00 0.00 C ATOM 189 OD1 ASP A 12 25.553 2.573 -11.307 1.00 0.00 O ATOM 190 OD2 ASP A 12 24.876 0.538 -11.511 1.00 0.00 O ATOM 0 H ASP A 12 21.527 2.696 -9.164 1.00 0.00 H new ATOM 0 HA ASP A 12 24.285 3.414 -9.422 1.00 0.00 H new ATOM 0 HB2 ASP A 12 22.792 1.346 -10.281 1.00 0.00 H new ATOM 0 HB3 ASP A 12 22.667 2.325 -11.729 1.00 0.00 H new ATOM 195 N ALA A 13 22.181 4.991 -11.422 1.00 0.00 N ATOM 196 CA ALA A 13 22.100 6.174 -12.323 1.00 0.00 C ATOM 197 C ALA A 13 21.446 7.346 -11.588 1.00 0.00 C ATOM 198 O ALA A 13 21.384 8.450 -12.092 1.00 0.00 O ATOM 199 CB ALA A 13 21.268 5.818 -13.558 1.00 0.00 C ATOM 0 H ALA A 13 21.298 4.508 -11.258 1.00 0.00 H new ATOM 0 HA ALA A 13 23.106 6.461 -12.629 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.208 6.683 -14.218 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.739 4.990 -14.087 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.264 5.527 -13.249 1.00 0.00 H new ATOM 205 N PHE A 14 20.950 7.116 -10.404 1.00 0.00 N ATOM 206 CA PHE A 14 20.294 8.214 -9.644 1.00 0.00 C ATOM 207 C PHE A 14 21.332 8.953 -8.796 1.00 0.00 C ATOM 208 O PHE A 14 21.042 9.964 -8.186 1.00 0.00 O ATOM 209 CB PHE A 14 19.220 7.623 -8.729 1.00 0.00 C ATOM 210 CG PHE A 14 18.080 8.603 -8.587 1.00 0.00 C ATOM 211 CD1 PHE A 14 18.143 9.618 -7.623 1.00 0.00 C ATOM 212 CD2 PHE A 14 16.957 8.494 -9.414 1.00 0.00 C ATOM 213 CE1 PHE A 14 17.083 10.524 -7.489 1.00 0.00 C ATOM 214 CE2 PHE A 14 15.897 9.399 -9.282 1.00 0.00 C ATOM 215 CZ PHE A 14 15.959 10.413 -8.318 1.00 0.00 C ATOM 0 H PHE A 14 20.971 6.213 -9.930 1.00 0.00 H new ATOM 0 HA PHE A 14 19.839 8.914 -10.344 1.00 0.00 H new ATOM 0 HB2 PHE A 14 18.855 6.682 -9.141 1.00 0.00 H new ATOM 0 HB3 PHE A 14 19.645 7.399 -7.750 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.009 9.702 -6.983 1.00 0.00 H new ATOM 0 HD2 PHE A 14 16.908 7.710 -10.156 1.00 0.00 H new ATOM 0 HE1 PHE A 14 17.132 11.307 -6.747 1.00 0.00 H new ATOM 0 HE2 PHE A 14 15.032 9.315 -9.923 1.00 0.00 H new ATOM 0 HZ PHE A 14 15.140 11.110 -8.214 1.00 0.00 H new ATOM 225 N SER A 15 22.539 8.458 -8.742 1.00 0.00 N ATOM 226 CA SER A 15 23.577 9.136 -7.925 1.00 0.00 C ATOM 227 C SER A 15 24.896 9.211 -8.701 1.00 0.00 C ATOM 228 O SER A 15 25.712 8.314 -8.628 1.00 0.00 O ATOM 229 CB SER A 15 23.793 8.348 -6.633 1.00 0.00 C ATOM 230 OG SER A 15 23.326 9.113 -5.530 1.00 0.00 O ATOM 0 H SER A 15 22.847 7.616 -9.228 1.00 0.00 H new ATOM 0 HA SER A 15 23.245 10.148 -7.693 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.262 7.397 -6.681 1.00 0.00 H new ATOM 0 HB3 SER A 15 24.851 8.117 -6.508 1.00 0.00 H new ATOM 0 HG SER A 15 23.462 8.608 -4.701 1.00 0.00 H new ATOM 236 N PRO A 16 25.068 10.299 -9.406 1.00 0.00 N ATOM 237 CA PRO A 16 26.268 10.636 -10.234 1.00 0.00 C ATOM 238 C PRO A 16 27.278 11.379 -9.358 1.00 0.00 C ATOM 239 O PRO A 16 28.354 10.885 -9.067 1.00 0.00 O ATOM 240 CB PRO A 16 25.751 11.543 -11.341 1.00 0.00 C ATOM 241 CG PRO A 16 24.482 12.185 -10.813 1.00 0.00 C ATOM 242 CD PRO A 16 24.097 11.437 -9.534 1.00 0.00 C ATOM 0 HA PRO A 16 26.763 9.755 -10.644 1.00 0.00 H new ATOM 0 HB2 PRO A 16 26.491 12.301 -11.599 1.00 0.00 H new ATOM 0 HB3 PRO A 16 25.549 10.973 -12.248 1.00 0.00 H new ATOM 0 HG2 PRO A 16 24.643 13.243 -10.607 1.00 0.00 H new ATOM 0 HG3 PRO A 16 23.683 12.122 -11.551 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.152 12.095 -8.667 1.00 0.00 H new ATOM 0 HD3 PRO A 16 23.072 11.070 -9.591 1.00 0.00 H new ATOM 250 N GLN A 17 26.928 12.555 -8.913 1.00 0.00 N ATOM 251 CA GLN A 17 27.854 13.311 -8.034 1.00 0.00 C ATOM 252 C GLN A 17 28.008 12.532 -6.728 1.00 0.00 C ATOM 253 O GLN A 17 29.016 12.611 -6.054 1.00 0.00 O ATOM 254 CB GLN A 17 27.284 14.709 -7.764 1.00 0.00 C ATOM 255 CG GLN A 17 26.103 14.633 -6.787 1.00 0.00 C ATOM 256 CD GLN A 17 24.825 14.267 -7.545 1.00 0.00 C ATOM 257 OE1 GLN A 17 24.056 13.440 -7.097 1.00 0.00 O ATOM 258 NE2 GLN A 17 24.556 14.858 -8.678 1.00 0.00 N ATOM 0 H GLN A 17 26.044 13.020 -9.121 1.00 0.00 H new ATOM 0 HA GLN A 17 28.827 13.428 -8.510 1.00 0.00 H new ATOM 0 HB2 GLN A 17 28.062 15.351 -7.352 1.00 0.00 H new ATOM 0 HB3 GLN A 17 26.959 15.162 -8.701 1.00 0.00 H new ATOM 0 HG2 GLN A 17 26.305 13.890 -6.016 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.975 15.590 -6.282 1.00 0.00 H new ATOM 0 HE21 GLN A 17 25.200 15.553 -9.056 1.00 0.00 H new ATOM 0 HE22 GLN A 17 23.702 14.625 -9.185 1.00 0.00 H new ATOM 267 N VAL A 18 27.011 11.760 -6.385 1.00 0.00 N ATOM 268 CA VAL A 18 27.080 10.944 -5.142 1.00 0.00 C ATOM 269 C VAL A 18 27.948 9.723 -5.412 1.00 0.00 C ATOM 270 O VAL A 18 28.465 9.105 -4.511 1.00 0.00 O ATOM 271 CB VAL A 18 25.681 10.485 -4.760 1.00 0.00 C ATOM 272 CG1 VAL A 18 25.718 9.808 -3.388 1.00 0.00 C ATOM 273 CG2 VAL A 18 24.744 11.692 -4.712 1.00 0.00 C ATOM 0 H VAL A 18 26.147 11.661 -6.918 1.00 0.00 H new ATOM 0 HA VAL A 18 27.502 11.536 -4.330 1.00 0.00 H new ATOM 0 HB VAL A 18 25.318 9.774 -5.502 1.00 0.00 H new ATOM 0 HG11 VAL A 18 24.714 9.480 -3.117 1.00 0.00 H new ATOM 0 HG12 VAL A 18 26.384 8.946 -3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 18 26.082 10.515 -2.643 1.00 0.00 H new ATOM 0 HG21 VAL A 18 23.741 11.364 -4.438 1.00 0.00 H new ATOM 0 HG22 VAL A 18 25.107 12.405 -3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 18 24.715 12.169 -5.692 1.00 0.00 H new ATOM 283 N LEU A 19 28.109 9.374 -6.656 1.00 0.00 N ATOM 284 CA LEU A 19 28.957 8.199 -6.999 1.00 0.00 C ATOM 285 C LEU A 19 30.397 8.512 -6.589 1.00 0.00 C ATOM 286 O LEU A 19 31.053 7.737 -5.917 1.00 0.00 O ATOM 287 CB LEU A 19 28.892 7.944 -8.508 1.00 0.00 C ATOM 288 CG LEU A 19 28.248 6.582 -8.770 1.00 0.00 C ATOM 289 CD1 LEU A 19 27.943 6.443 -10.261 1.00 0.00 C ATOM 290 CD2 LEU A 19 29.211 5.472 -8.344 1.00 0.00 C ATOM 0 H LEU A 19 27.689 9.853 -7.453 1.00 0.00 H new ATOM 0 HA LEU A 19 28.603 7.310 -6.476 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.315 8.730 -8.996 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.894 7.972 -8.935 1.00 0.00 H new ATOM 0 HG LEU A 19 27.323 6.501 -8.199 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.484 5.473 -10.450 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.259 7.234 -10.568 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.869 6.523 -10.831 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.752 4.501 -8.531 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.135 5.553 -8.916 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.432 5.570 -7.281 1.00 0.00 H new ATOM 302 N ALA A 20 30.888 9.659 -6.971 1.00 0.00 N ATOM 303 CA ALA A 20 32.278 10.037 -6.584 1.00 0.00 C ATOM 304 C ALA A 20 32.345 10.133 -5.060 1.00 0.00 C ATOM 305 O ALA A 20 33.126 9.461 -4.415 1.00 0.00 O ATOM 306 CB ALA A 20 32.624 11.395 -7.199 1.00 0.00 C ATOM 0 H ALA A 20 30.389 10.349 -7.533 1.00 0.00 H new ATOM 0 HA ALA A 20 32.987 9.291 -6.943 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.640 11.674 -6.918 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.553 11.331 -8.285 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.926 12.148 -6.833 1.00 0.00 H new ATOM 312 N ALA A 21 31.513 10.955 -4.488 1.00 0.00 N ATOM 313 CA ALA A 21 31.488 11.103 -3.006 1.00 0.00 C ATOM 314 C ALA A 21 31.608 9.724 -2.362 1.00 0.00 C ATOM 315 O ALA A 21 32.398 9.499 -1.467 1.00 0.00 O ATOM 316 CB ALA A 21 30.152 11.723 -2.605 1.00 0.00 C ATOM 0 H ALA A 21 30.842 11.537 -4.989 1.00 0.00 H new ATOM 0 HA ALA A 21 32.314 11.734 -2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 21 30.115 11.839 -1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 21 30.047 12.699 -3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 21 29.338 11.074 -2.928 1.00 0.00 H new ATOM 322 N VAL A 22 30.816 8.806 -2.823 1.00 0.00 N ATOM 323 CA VAL A 22 30.843 7.422 -2.270 1.00 0.00 C ATOM 324 C VAL A 22 32.295 6.976 -2.100 1.00 0.00 C ATOM 325 O VAL A 22 32.707 6.586 -1.028 1.00 0.00 O ATOM 326 CB VAL A 22 30.107 6.475 -3.232 1.00 0.00 C ATOM 327 CG1 VAL A 22 30.589 5.032 -3.040 1.00 0.00 C ATOM 328 CG2 VAL A 22 28.605 6.539 -2.952 1.00 0.00 C ATOM 0 H VAL A 22 30.139 8.954 -3.571 1.00 0.00 H new ATOM 0 HA VAL A 22 30.346 7.399 -1.300 1.00 0.00 H new ATOM 0 HB VAL A 22 30.314 6.786 -4.256 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.057 4.376 -3.729 1.00 0.00 H new ATOM 0 HG12 VAL A 22 31.659 4.976 -3.239 1.00 0.00 H new ATOM 0 HG13 VAL A 22 30.394 4.716 -2.015 1.00 0.00 H new ATOM 0 HG21 VAL A 22 28.079 5.869 -3.632 1.00 0.00 H new ATOM 0 HG22 VAL A 22 28.413 6.235 -1.923 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.250 7.559 -3.101 1.00 0.00 H new ATOM 338 N ILE A 23 33.074 7.025 -3.144 1.00 0.00 N ATOM 339 CA ILE A 23 34.494 6.596 -3.011 1.00 0.00 C ATOM 340 C ILE A 23 35.148 7.384 -1.878 1.00 0.00 C ATOM 341 O ILE A 23 35.916 6.851 -1.102 1.00 0.00 O ATOM 342 CB ILE A 23 35.242 6.854 -4.318 1.00 0.00 C ATOM 343 CG1 ILE A 23 34.684 5.941 -5.412 1.00 0.00 C ATOM 344 CG2 ILE A 23 36.728 6.557 -4.118 1.00 0.00 C ATOM 345 CD1 ILE A 23 34.730 4.488 -4.936 1.00 0.00 C ATOM 0 H ILE A 23 32.794 7.339 -4.073 1.00 0.00 H new ATOM 0 HA ILE A 23 34.533 5.530 -2.789 1.00 0.00 H new ATOM 0 HB ILE A 23 35.114 7.896 -4.613 1.00 0.00 H new ATOM 0 HG12 ILE A 23 33.659 6.225 -5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 23 35.266 6.054 -6.327 1.00 0.00 H new ATOM 0 HG21 ILE A 23 37.264 6.740 -5.049 1.00 0.00 H new ATOM 0 HG22 ILE A 23 37.126 7.204 -3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 23 36.855 5.515 -3.826 1.00 0.00 H new ATOM 0 HD11 ILE A 23 34.333 3.837 -5.715 1.00 0.00 H new ATOM 0 HD12 ILE A 23 35.761 4.208 -4.721 1.00 0.00 H new ATOM 0 HD13 ILE A 23 34.129 4.382 -4.033 1.00 0.00 H new ATOM 357 N PHE A 24 34.841 8.647 -1.767 1.00 0.00 N ATOM 358 CA PHE A 24 35.436 9.462 -0.672 1.00 0.00 C ATOM 359 C PHE A 24 35.217 8.736 0.656 1.00 0.00 C ATOM 360 O PHE A 24 36.088 8.688 1.500 1.00 0.00 O ATOM 361 CB PHE A 24 34.752 10.832 -0.630 1.00 0.00 C ATOM 362 CG PHE A 24 35.751 11.891 -0.234 1.00 0.00 C ATOM 363 CD1 PHE A 24 36.022 12.129 1.119 1.00 0.00 C ATOM 364 CD2 PHE A 24 36.402 12.640 -1.221 1.00 0.00 C ATOM 365 CE1 PHE A 24 36.944 13.117 1.484 1.00 0.00 C ATOM 366 CE2 PHE A 24 37.325 13.627 -0.855 1.00 0.00 C ATOM 367 CZ PHE A 24 37.595 13.866 0.497 1.00 0.00 C ATOM 0 H PHE A 24 34.205 9.149 -2.386 1.00 0.00 H new ATOM 0 HA PHE A 24 36.503 9.600 -0.845 1.00 0.00 H new ATOM 0 HB2 PHE A 24 34.327 11.067 -1.606 1.00 0.00 H new ATOM 0 HB3 PHE A 24 33.926 10.814 0.081 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.520 11.551 1.880 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.192 12.457 -2.264 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.153 13.301 2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.829 14.204 -1.616 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.306 14.629 0.779 1.00 0.00 H new ATOM 377 N ILE A 25 34.062 8.158 0.840 1.00 0.00 N ATOM 378 CA ILE A 25 33.793 7.423 2.106 1.00 0.00 C ATOM 379 C ILE A 25 34.579 6.110 2.095 1.00 0.00 C ATOM 380 O ILE A 25 35.147 5.714 3.092 1.00 0.00 O ATOM 381 CB ILE A 25 32.296 7.130 2.223 1.00 0.00 C ATOM 382 CG1 ILE A 25 31.504 8.400 1.907 1.00 0.00 C ATOM 383 CG2 ILE A 25 31.974 6.673 3.647 1.00 0.00 C ATOM 384 CD1 ILE A 25 30.150 8.021 1.303 1.00 0.00 C ATOM 0 H ILE A 25 33.294 8.163 0.169 1.00 0.00 H new ATOM 0 HA ILE A 25 34.103 8.029 2.958 1.00 0.00 H new ATOM 0 HB ILE A 25 32.024 6.344 1.519 1.00 0.00 H new ATOM 0 HG12 ILE A 25 31.358 8.985 2.815 1.00 0.00 H new ATOM 0 HG13 ILE A 25 32.062 9.026 1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 25 30.907 6.464 3.730 1.00 0.00 H new ATOM 0 HG22 ILE A 25 32.539 5.770 3.876 1.00 0.00 H new ATOM 0 HG23 ILE A 25 32.246 7.459 4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 25 29.586 8.926 1.078 1.00 0.00 H new ATOM 0 HD12 ILE A 25 30.307 7.454 0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 25 29.592 7.413 2.015 1.00 0.00 H new ATOM 396 N TYR A 26 34.640 5.440 0.972 1.00 0.00 N ATOM 397 CA TYR A 26 35.418 4.172 0.917 1.00 0.00 C ATOM 398 C TYR A 26 36.883 4.502 1.201 1.00 0.00 C ATOM 399 O TYR A 26 37.678 3.643 1.524 1.00 0.00 O ATOM 400 CB TYR A 26 35.293 3.541 -0.471 1.00 0.00 C ATOM 401 CG TYR A 26 34.074 2.651 -0.518 1.00 0.00 C ATOM 402 CD1 TYR A 26 32.967 2.930 0.294 1.00 0.00 C ATOM 403 CD2 TYR A 26 34.050 1.548 -1.379 1.00 0.00 C ATOM 404 CE1 TYR A 26 31.837 2.104 0.243 1.00 0.00 C ATOM 405 CE2 TYR A 26 32.921 0.724 -1.430 1.00 0.00 C ATOM 406 CZ TYR A 26 31.815 1.001 -0.619 1.00 0.00 C ATOM 407 OH TYR A 26 30.700 0.189 -0.672 1.00 0.00 O ATOM 0 H TYR A 26 34.188 5.715 0.100 1.00 0.00 H new ATOM 0 HA TYR A 26 35.036 3.466 1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.216 4.320 -1.229 1.00 0.00 H new ATOM 0 HB3 TYR A 26 36.187 2.961 -0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 26 32.985 3.781 0.959 1.00 0.00 H new ATOM 0 HD2 TYR A 26 34.904 1.333 -2.004 1.00 0.00 H new ATOM 0 HE1 TYR A 26 30.983 2.318 0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 26 32.903 -0.126 -2.096 1.00 0.00 H new ATOM 0 HH TYR A 26 30.849 -0.529 -1.322 1.00 0.00 H new ATOM 417 N PHE A 27 37.233 5.756 1.095 1.00 0.00 N ATOM 418 CA PHE A 27 38.630 6.178 1.370 1.00 0.00 C ATOM 419 C PHE A 27 38.739 6.518 2.855 1.00 0.00 C ATOM 420 O PHE A 27 39.737 6.263 3.500 1.00 0.00 O ATOM 421 CB PHE A 27 38.949 7.420 0.534 1.00 0.00 C ATOM 422 CG PHE A 27 40.297 7.255 -0.124 1.00 0.00 C ATOM 423 CD1 PHE A 27 41.407 6.875 0.639 1.00 0.00 C ATOM 424 CD2 PHE A 27 40.437 7.483 -1.498 1.00 0.00 C ATOM 425 CE1 PHE A 27 42.657 6.721 0.029 1.00 0.00 C ATOM 426 CE2 PHE A 27 41.687 7.329 -2.109 1.00 0.00 C ATOM 427 CZ PHE A 27 42.797 6.949 -1.346 1.00 0.00 C ATOM 0 H PHE A 27 36.602 6.511 0.827 1.00 0.00 H new ATOM 0 HA PHE A 27 39.331 5.383 1.115 1.00 0.00 H new ATOM 0 HB2 PHE A 27 38.179 7.569 -0.223 1.00 0.00 H new ATOM 0 HB3 PHE A 27 38.948 8.307 1.167 1.00 0.00 H new ATOM 0 HD1 PHE A 27 41.299 6.700 1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 27 39.581 7.778 -2.087 1.00 0.00 H new ATOM 0 HE1 PHE A 27 43.513 6.427 0.618 1.00 0.00 H new ATOM 0 HE2 PHE A 27 41.795 7.503 -3.169 1.00 0.00 H new ATOM 0 HZ PHE A 27 43.762 6.832 -1.817 1.00 0.00 H new ATOM 437 N ALA A 28 37.699 7.092 3.391 1.00 0.00 N ATOM 438 CA ALA A 28 37.685 7.465 4.834 1.00 0.00 C ATOM 439 C ALA A 28 37.824 6.210 5.704 1.00 0.00 C ATOM 440 O ALA A 28 38.706 6.107 6.530 1.00 0.00 O ATOM 441 CB ALA A 28 36.348 8.139 5.148 1.00 0.00 C ATOM 0 H ALA A 28 36.845 7.322 2.883 1.00 0.00 H new ATOM 0 HA ALA A 28 38.515 8.139 5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 28 36.320 8.419 6.201 1.00 0.00 H new ATOM 0 HB2 ALA A 28 36.237 9.031 4.532 1.00 0.00 H new ATOM 0 HB3 ALA A 28 35.533 7.447 4.935 1.00 0.00 H new ATOM 447 N ALA A 29 36.941 5.267 5.530 1.00 0.00 N ATOM 448 CA ALA A 29 36.989 4.016 6.346 1.00 0.00 C ATOM 449 C ALA A 29 38.340 3.322 6.185 1.00 0.00 C ATOM 450 O ALA A 29 38.942 2.884 7.139 1.00 0.00 O ATOM 451 CB ALA A 29 35.904 3.066 5.854 1.00 0.00 C ATOM 0 H ALA A 29 36.180 5.307 4.852 1.00 0.00 H new ATOM 0 HA ALA A 29 36.838 4.275 7.394 1.00 0.00 H new ATOM 0 HB1 ALA A 29 35.929 2.149 6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 29 34.929 3.540 5.963 1.00 0.00 H new ATOM 0 HB3 ALA A 29 36.077 2.829 4.804 1.00 0.00 H new ATOM 457 N LEU A 30 38.789 3.194 4.973 1.00 0.00 N ATOM 458 CA LEU A 30 40.089 2.496 4.694 1.00 0.00 C ATOM 459 C LEU A 30 41.282 3.245 5.317 1.00 0.00 C ATOM 460 O LEU A 30 42.414 2.822 5.198 1.00 0.00 O ATOM 461 CB LEU A 30 40.271 2.421 3.169 1.00 0.00 C ATOM 462 CG LEU A 30 41.366 1.412 2.770 1.00 0.00 C ATOM 463 CD1 LEU A 30 42.732 2.104 2.748 1.00 0.00 C ATOM 464 CD2 LEU A 30 41.407 0.235 3.752 1.00 0.00 C ATOM 0 H LEU A 30 38.309 3.546 4.144 1.00 0.00 H new ATOM 0 HA LEU A 30 40.059 1.501 5.137 1.00 0.00 H new ATOM 0 HB2 LEU A 30 39.327 2.135 2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 30 40.529 3.408 2.785 1.00 0.00 H new ATOM 0 HG LEU A 30 41.132 1.031 1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 30 43.500 1.384 2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 30 42.715 2.919 2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 30 42.954 2.502 3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 30 42.187 -0.464 3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 30 41.620 0.605 4.755 1.00 0.00 H new ATOM 0 HD23 LEU A 30 40.443 -0.274 3.750 1.00 0.00 H new ATOM 476 N SER A 31 41.048 4.353 5.958 1.00 0.00 N ATOM 477 CA SER A 31 42.172 5.131 6.560 1.00 0.00 C ATOM 478 C SER A 31 43.154 4.231 7.336 1.00 0.00 C ATOM 479 O SER A 31 44.339 4.251 7.068 1.00 0.00 O ATOM 480 CB SER A 31 41.604 6.190 7.505 1.00 0.00 C ATOM 481 OG SER A 31 41.922 7.485 7.009 1.00 0.00 O ATOM 0 H SER A 31 40.122 4.759 6.094 1.00 0.00 H new ATOM 0 HA SER A 31 42.725 5.598 5.745 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.523 6.076 7.589 1.00 0.00 H new ATOM 0 HB3 SER A 31 42.017 6.060 8.505 1.00 0.00 H new ATOM 0 HG SER A 31 41.557 8.165 7.613 1.00 0.00 H new ATOM 487 N PRO A 32 42.645 3.510 8.301 1.00 0.00 N ATOM 488 CA PRO A 32 43.407 2.605 9.226 1.00 0.00 C ATOM 489 C PRO A 32 43.492 1.170 8.690 1.00 0.00 C ATOM 490 O PRO A 32 44.382 0.424 9.049 1.00 0.00 O ATOM 491 CB PRO A 32 42.619 2.639 10.529 1.00 0.00 C ATOM 492 CG PRO A 32 41.194 3.017 10.164 1.00 0.00 C ATOM 493 CD PRO A 32 41.204 3.423 8.690 1.00 0.00 C ATOM 0 HA PRO A 32 44.439 2.935 9.343 1.00 0.00 H new ATOM 0 HB2 PRO A 32 42.648 1.669 11.025 1.00 0.00 H new ATOM 0 HB3 PRO A 32 43.047 3.364 11.222 1.00 0.00 H new ATOM 0 HG2 PRO A 32 40.518 2.178 10.328 1.00 0.00 H new ATOM 0 HG3 PRO A 32 40.841 3.838 10.788 1.00 0.00 H new ATOM 0 HD2 PRO A 32 40.678 2.690 8.079 1.00 0.00 H new ATOM 0 HD3 PRO A 32 40.701 4.379 8.544 1.00 0.00 H new ATOM 501 N ALA A 33 42.585 0.767 7.846 1.00 0.00 N ATOM 502 CA ALA A 33 42.644 -0.624 7.315 1.00 0.00 C ATOM 503 C ALA A 33 43.918 -0.794 6.485 1.00 0.00 C ATOM 504 O ALA A 33 44.413 -1.889 6.301 1.00 0.00 O ATOM 505 CB ALA A 33 41.426 -0.887 6.434 1.00 0.00 C ATOM 0 H ALA A 33 41.811 1.335 7.502 1.00 0.00 H new ATOM 0 HA ALA A 33 42.649 -1.331 8.145 1.00 0.00 H new ATOM 0 HB1 ALA A 33 41.470 -1.905 6.046 1.00 0.00 H new ATOM 0 HB2 ALA A 33 40.517 -0.762 7.023 1.00 0.00 H new ATOM 0 HB3 ALA A 33 41.419 -0.182 5.603 1.00 0.00 H new ATOM 511 N ILE A 34 44.443 0.286 5.978 1.00 0.00 N ATOM 512 CA ILE A 34 45.680 0.205 5.149 1.00 0.00 C ATOM 513 C ILE A 34 46.834 -0.371 5.976 1.00 0.00 C ATOM 514 O ILE A 34 47.772 -0.925 5.438 1.00 0.00 O ATOM 515 CB ILE A 34 46.044 1.608 4.648 1.00 0.00 C ATOM 516 CG1 ILE A 34 47.120 1.504 3.558 1.00 0.00 C ATOM 517 CG2 ILE A 34 46.561 2.465 5.807 1.00 0.00 C ATOM 518 CD1 ILE A 34 48.498 1.259 4.185 1.00 0.00 C ATOM 0 H ILE A 34 44.068 1.226 6.102 1.00 0.00 H new ATOM 0 HA ILE A 34 45.502 -0.452 4.298 1.00 0.00 H new ATOM 0 HB ILE A 34 45.153 2.078 4.233 1.00 0.00 H new ATOM 0 HG12 ILE A 34 46.876 0.691 2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 34 47.140 2.421 2.969 1.00 0.00 H new ATOM 0 HG21 ILE A 34 46.816 3.459 5.439 1.00 0.00 H new ATOM 0 HG22 ILE A 34 45.788 2.548 6.571 1.00 0.00 H new ATOM 0 HG23 ILE A 34 47.447 1.999 6.237 1.00 0.00 H new ATOM 0 HD11 ILE A 34 49.249 1.188 3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 34 48.747 2.086 4.850 1.00 0.00 H new ATOM 0 HD13 ILE A 34 48.479 0.329 4.753 1.00 0.00 H new ATOM 530 N THR A 35 46.782 -0.247 7.275 1.00 0.00 N ATOM 531 CA THR A 35 47.889 -0.791 8.112 1.00 0.00 C ATOM 532 C THR A 35 47.715 -2.304 8.275 1.00 0.00 C ATOM 533 O THR A 35 48.658 -3.019 8.548 1.00 0.00 O ATOM 534 CB THR A 35 47.878 -0.122 9.491 1.00 0.00 C ATOM 535 OG1 THR A 35 47.510 1.244 9.356 1.00 0.00 O ATOM 536 CG2 THR A 35 49.275 -0.216 10.107 1.00 0.00 C ATOM 0 H THR A 35 46.026 0.204 7.790 1.00 0.00 H new ATOM 0 HA THR A 35 48.841 -0.586 7.622 1.00 0.00 H new ATOM 0 HB THR A 35 47.158 -0.626 10.135 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.502 1.669 10.239 1.00 0.00 H new ATOM 0 HG21 THR A 35 49.273 0.259 11.088 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.557 -1.264 10.211 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.992 0.290 9.461 1.00 0.00 H new ATOM 544 N PHE A 36 46.517 -2.798 8.107 1.00 0.00 N ATOM 545 CA PHE A 36 46.287 -4.266 8.252 1.00 0.00 C ATOM 546 C PHE A 36 47.293 -5.029 7.387 1.00 0.00 C ATOM 547 O PHE A 36 47.211 -5.027 6.175 1.00 0.00 O ATOM 548 CB PHE A 36 44.865 -4.606 7.797 1.00 0.00 C ATOM 549 CG PHE A 36 44.483 -5.977 8.304 1.00 0.00 C ATOM 550 CD1 PHE A 36 44.987 -7.122 7.674 1.00 0.00 C ATOM 551 CD2 PHE A 36 43.622 -6.105 9.400 1.00 0.00 C ATOM 552 CE1 PHE A 36 44.631 -8.392 8.142 1.00 0.00 C ATOM 553 CE2 PHE A 36 43.266 -7.375 9.868 1.00 0.00 C ATOM 554 CZ PHE A 36 43.771 -8.519 9.239 1.00 0.00 C ATOM 0 H PHE A 36 45.689 -2.250 7.876 1.00 0.00 H new ATOM 0 HA PHE A 36 46.415 -4.552 9.296 1.00 0.00 H new ATOM 0 HB2 PHE A 36 44.164 -3.860 8.173 1.00 0.00 H new ATOM 0 HB3 PHE A 36 44.805 -4.580 6.709 1.00 0.00 H new ATOM 0 HD1 PHE A 36 45.650 -7.025 6.827 1.00 0.00 H new ATOM 0 HD2 PHE A 36 43.232 -5.223 9.885 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.020 -9.275 7.656 1.00 0.00 H new ATOM 0 HE2 PHE A 36 42.602 -7.472 10.714 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.497 -9.499 9.600 1.00 0.00 H new ATOM 564 N GLY A 37 48.241 -5.685 8.000 1.00 0.00 N ATOM 565 CA GLY A 37 49.248 -6.448 7.211 1.00 0.00 C ATOM 566 C GLY A 37 50.012 -7.396 8.137 1.00 0.00 C ATOM 567 O GLY A 37 51.189 -7.641 7.957 1.00 0.00 O ATOM 0 H GLY A 37 48.361 -5.725 9.012 1.00 0.00 H new ATOM 0 HA2 GLY A 37 48.754 -7.014 6.422 1.00 0.00 H new ATOM 0 HA3 GLY A 37 49.941 -5.761 6.725 1.00 0.00 H new ATOM 571 N GLY A 38 49.354 -7.931 9.129 1.00 0.00 N ATOM 572 CA GLY A 38 50.043 -8.861 10.068 1.00 0.00 C ATOM 573 C GLY A 38 49.798 -8.399 11.505 1.00 0.00 C ATOM 574 O GLY A 38 50.651 -7.804 12.131 1.00 0.00 O ATOM 0 H GLY A 38 48.368 -7.764 9.330 1.00 0.00 H new ATOM 0 HA2 GLY A 38 49.671 -9.876 9.931 1.00 0.00 H new ATOM 0 HA3 GLY A 38 51.112 -8.883 9.858 1.00 0.00 H new ATOM 578 N LEU A 39 48.633 -8.664 12.028 1.00 0.00 N ATOM 579 CA LEU A 39 48.324 -8.238 13.420 1.00 0.00 C ATOM 580 C LEU A 39 48.915 -9.241 14.410 1.00 0.00 C ATOM 581 O LEU A 39 49.920 -8.987 15.045 1.00 0.00 O ATOM 582 CB LEU A 39 46.808 -8.182 13.606 1.00 0.00 C ATOM 583 CG LEU A 39 46.419 -6.855 14.256 1.00 0.00 C ATOM 584 CD1 LEU A 39 47.329 -6.587 15.458 1.00 0.00 C ATOM 585 CD2 LEU A 39 46.576 -5.727 13.236 1.00 0.00 C ATOM 0 H LEU A 39 47.880 -9.159 11.549 1.00 0.00 H new ATOM 0 HA LEU A 39 48.756 -7.254 13.600 1.00 0.00 H new ATOM 0 HB2 LEU A 39 46.309 -8.286 12.642 1.00 0.00 H new ATOM 0 HB3 LEU A 39 46.477 -9.014 14.228 1.00 0.00 H new ATOM 0 HG LEU A 39 45.383 -6.903 14.591 1.00 0.00 H new ATOM 0 HD11 LEU A 39 47.051 -5.640 15.921 1.00 0.00 H new ATOM 0 HD12 LEU A 39 47.219 -7.392 16.184 1.00 0.00 H new ATOM 0 HD13 LEU A 39 48.366 -6.537 15.125 1.00 0.00 H new ATOM 0 HD21 LEU A 39 46.299 -4.779 13.697 1.00 0.00 H new ATOM 0 HD22 LEU A 39 47.613 -5.680 12.903 1.00 0.00 H new ATOM 0 HD23 LEU A 39 45.928 -5.917 12.380 1.00 0.00 H new ATOM 597 N LEU A 40 48.294 -10.379 14.551 1.00 0.00 N ATOM 598 CA LEU A 40 48.810 -11.400 15.502 1.00 0.00 C ATOM 599 C LEU A 40 49.855 -12.271 14.803 1.00 0.00 C ATOM 600 O LEU A 40 50.972 -12.405 15.261 1.00 0.00 O ATOM 601 CB LEU A 40 47.651 -12.276 15.979 1.00 0.00 C ATOM 602 CG LEU A 40 46.613 -11.405 16.688 1.00 0.00 C ATOM 603 CD1 LEU A 40 45.226 -12.033 16.536 1.00 0.00 C ATOM 604 CD2 LEU A 40 46.970 -11.306 18.173 1.00 0.00 C ATOM 0 H LEU A 40 47.449 -10.646 14.046 1.00 0.00 H new ATOM 0 HA LEU A 40 49.269 -10.903 16.357 1.00 0.00 H new ATOM 0 HB2 LEU A 40 47.195 -12.787 15.131 1.00 0.00 H new ATOM 0 HB3 LEU A 40 48.018 -13.047 16.656 1.00 0.00 H new ATOM 0 HG LEU A 40 46.607 -10.409 16.245 1.00 0.00 H new ATOM 0 HD11 LEU A 40 44.488 -11.411 17.042 1.00 0.00 H new ATOM 0 HD12 LEU A 40 44.974 -12.107 15.478 1.00 0.00 H new ATOM 0 HD13 LEU A 40 45.227 -13.029 16.980 1.00 0.00 H new ATOM 0 HD21 LEU A 40 46.233 -10.686 18.684 1.00 0.00 H new ATOM 0 HD22 LEU A 40 46.973 -12.303 18.614 1.00 0.00 H new ATOM 0 HD23 LEU A 40 47.958 -10.858 18.281 1.00 0.00 H new ATOM 616 N GLY A 41 49.503 -12.865 13.697 1.00 0.00 N ATOM 617 CA GLY A 41 50.478 -13.729 12.973 1.00 0.00 C ATOM 618 C GLY A 41 50.897 -14.894 13.874 1.00 0.00 C ATOM 619 O GLY A 41 51.285 -14.705 15.010 1.00 0.00 O ATOM 0 H GLY A 41 48.583 -12.790 13.263 1.00 0.00 H new ATOM 0 HA2 GLY A 41 50.031 -14.109 12.054 1.00 0.00 H new ATOM 0 HA3 GLY A 41 51.353 -13.146 12.685 1.00 0.00 H new ATOM 623 N GLU A 42 50.823 -16.099 13.375 1.00 0.00 N ATOM 624 CA GLU A 42 51.217 -17.278 14.201 1.00 0.00 C ATOM 625 C GLU A 42 52.664 -17.113 14.669 1.00 0.00 C ATOM 626 O GLU A 42 53.107 -17.765 15.593 1.00 0.00 O ATOM 627 CB GLU A 42 51.098 -18.551 13.360 1.00 0.00 C ATOM 628 CG GLU A 42 49.947 -19.411 13.890 1.00 0.00 C ATOM 629 CD GLU A 42 48.635 -18.634 13.775 1.00 0.00 C ATOM 630 OE1 GLU A 42 48.107 -18.560 12.677 1.00 0.00 O ATOM 631 OE2 GLU A 42 48.181 -18.126 14.786 1.00 0.00 O ATOM 0 H GLU A 42 50.507 -16.318 12.430 1.00 0.00 H new ATOM 0 HA GLU A 42 50.560 -17.350 15.068 1.00 0.00 H new ATOM 0 HB2 GLU A 42 50.922 -18.294 12.315 1.00 0.00 H new ATOM 0 HB3 GLU A 42 52.032 -19.112 13.397 1.00 0.00 H new ATOM 0 HG2 GLU A 42 49.883 -20.340 13.324 1.00 0.00 H new ATOM 0 HG3 GLU A 42 50.131 -19.683 14.929 1.00 0.00 H new ATOM 638 N LYS A 43 53.405 -16.245 14.037 1.00 0.00 N ATOM 639 CA LYS A 43 54.825 -16.037 14.445 1.00 0.00 C ATOM 640 C LYS A 43 55.009 -14.591 14.906 1.00 0.00 C ATOM 641 O LYS A 43 54.017 -13.969 15.249 1.00 0.00 O ATOM 642 CB LYS A 43 55.771 -16.318 13.265 1.00 0.00 C ATOM 643 CG LYS A 43 55.004 -16.963 12.102 1.00 0.00 C ATOM 644 CD LYS A 43 54.692 -18.425 12.437 1.00 0.00 C ATOM 645 CE LYS A 43 54.151 -19.132 11.192 1.00 0.00 C ATOM 646 NZ LYS A 43 55.248 -19.304 10.197 1.00 0.00 N ATOM 647 OXT LYS A 43 56.138 -14.128 14.905 1.00 0.00 O ATOM 0 H LYS A 43 53.090 -15.670 13.256 1.00 0.00 H new ATOM 0 HA LYS A 43 55.063 -16.723 15.258 1.00 0.00 H new ATOM 0 HB2 LYS A 43 56.233 -15.388 12.932 1.00 0.00 H new ATOM 0 HB3 LYS A 43 56.577 -16.977 13.587 1.00 0.00 H new ATOM 0 HG2 LYS A 43 54.079 -16.417 11.916 1.00 0.00 H new ATOM 0 HG3 LYS A 43 55.596 -16.907 11.188 1.00 0.00 H new ATOM 0 HD2 LYS A 43 55.592 -18.928 12.791 1.00 0.00 H new ATOM 0 HD3 LYS A 43 53.960 -18.476 13.243 1.00 0.00 H new ATOM 0 HE2 LYS A 43 53.738 -20.103 11.464 1.00 0.00 H new ATOM 0 HE3 LYS A 43 53.339 -18.551 10.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 55.015 -20.089 9.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 55.358 -18.428 9.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 56.137 -19.515 10.694 1.00 0.00 H new TER 661 LYS A 43