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 180:sc= 0 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= -1.53! USER MOD Single : A 17 GLN : amide:sc= -0.247 K(o=-0.25,f=-1.9!) 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= 0.101 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 20.226 -9.671 -8.227 1.00 0.00 C HETATM 2 O ACE A 1 19.752 -9.865 -7.125 1.00 0.00 O HETATM 3 CH3 ACE A 1 19.621 -10.315 -9.475 1.00 0.00 C HETATM 0 H1 ACE A 1 19.302 -9.536 -10.168 1.00 0.00 H new HETATM 0 H2 ACE A 1 20.368 -10.946 -9.957 1.00 0.00 H new HETATM 0 H3 ACE A 1 18.762 -10.922 -9.191 1.00 0.00 H new ATOM 7 N ARG A 2 21.269 -8.904 -8.388 1.00 0.00 N ATOM 8 CA ARG A 2 21.898 -8.248 -7.208 1.00 0.00 C ATOM 9 C ARG A 2 22.971 -7.265 -7.679 1.00 0.00 C ATOM 10 O ARG A 2 24.078 -7.646 -8.004 1.00 0.00 O ATOM 11 CB ARG A 2 22.540 -9.312 -6.313 1.00 0.00 C ATOM 12 CG ARG A 2 21.923 -9.241 -4.914 1.00 0.00 C ATOM 13 CD ARG A 2 22.184 -10.553 -4.171 1.00 0.00 C ATOM 14 NE ARG A 2 22.125 -10.309 -2.702 1.00 0.00 N ATOM 15 CZ ARG A 2 22.539 -11.228 -1.873 1.00 0.00 C ATOM 16 NH1 ARG A 2 23.748 -11.706 -1.980 1.00 0.00 N ATOM 17 NH2 ARG A 2 21.746 -11.663 -0.934 1.00 0.00 N ATOM 0 H ARG A 2 21.712 -8.704 -9.285 1.00 0.00 H new ATOM 0 HA ARG A 2 21.135 -7.710 -6.645 1.00 0.00 H new ATOM 0 HB2 ARG A 2 22.386 -10.303 -6.740 1.00 0.00 H new ATOM 0 HB3 ARG A 2 23.617 -9.153 -6.256 1.00 0.00 H new ATOM 0 HG2 ARG A 2 22.350 -8.406 -4.359 1.00 0.00 H new ATOM 0 HG3 ARG A 2 20.851 -9.060 -4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 2 21.443 -11.300 -4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 2 23.161 -10.952 -4.446 1.00 0.00 H new ATOM 0 HE ARG A 2 21.762 -9.425 -2.345 1.00 0.00 H new ATOM 0 HH11 ARG A 2 24.370 -11.361 -2.712 1.00 0.00 H new ATOM 0 HH12 ARG A 2 24.072 -12.424 -1.332 1.00 0.00 H new ATOM 0 HH21 ARG A 2 20.803 -11.285 -0.848 1.00 0.00 H new ATOM 0 HH22 ARG A 2 22.069 -12.381 -0.286 1.00 0.00 H new ATOM 31 N TYR A 3 22.653 -6.000 -7.714 1.00 0.00 N ATOM 32 CA TYR A 3 23.652 -4.990 -8.158 1.00 0.00 C ATOM 33 C TYR A 3 24.550 -4.619 -6.975 1.00 0.00 C ATOM 34 O TYR A 3 24.280 -4.999 -5.853 1.00 0.00 O ATOM 35 CB TYR A 3 22.918 -3.747 -8.669 1.00 0.00 C ATOM 36 CG TYR A 3 22.605 -3.917 -10.138 1.00 0.00 C ATOM 37 CD1 TYR A 3 23.636 -4.173 -11.050 1.00 0.00 C ATOM 38 CD2 TYR A 3 21.281 -3.824 -10.587 1.00 0.00 C ATOM 39 CE1 TYR A 3 23.344 -4.336 -12.409 1.00 0.00 C ATOM 40 CE2 TYR A 3 20.990 -3.987 -11.947 1.00 0.00 C ATOM 41 CZ TYR A 3 22.021 -4.243 -12.858 1.00 0.00 C ATOM 42 OH TYR A 3 21.732 -4.405 -14.197 1.00 0.00 O ATOM 0 H TYR A 3 21.742 -5.623 -7.453 1.00 0.00 H new ATOM 0 HA TYR A 3 24.266 -5.399 -8.961 1.00 0.00 H new ATOM 0 HB2 TYR A 3 21.998 -3.597 -8.105 1.00 0.00 H new ATOM 0 HB3 TYR A 3 23.533 -2.860 -8.517 1.00 0.00 H new ATOM 0 HD1 TYR A 3 24.657 -4.245 -10.705 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.485 -3.627 -9.884 1.00 0.00 H new ATOM 0 HE1 TYR A 3 24.140 -4.534 -13.112 1.00 0.00 H new ATOM 0 HE2 TYR A 3 19.969 -3.915 -12.293 1.00 0.00 H new ATOM 0 HH TYR A 3 20.767 -4.311 -14.337 1.00 0.00 H new ATOM 52 N PRO A 4 25.599 -3.895 -7.262 1.00 0.00 N ATOM 53 CA PRO A 4 26.626 -3.417 -6.276 1.00 0.00 C ATOM 54 C PRO A 4 26.133 -2.164 -5.544 1.00 0.00 C ATOM 55 O PRO A 4 25.728 -2.224 -4.400 1.00 0.00 O ATOM 56 CB PRO A 4 27.869 -3.104 -7.095 1.00 0.00 C ATOM 57 CG PRO A 4 27.398 -2.824 -8.506 1.00 0.00 C ATOM 58 CD PRO A 4 25.986 -3.394 -8.630 1.00 0.00 C ATOM 0 HA PRO A 4 26.827 -4.168 -5.512 1.00 0.00 H new ATOM 0 HB2 PRO A 4 28.397 -2.243 -6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 4 28.565 -3.942 -7.078 1.00 0.00 H new ATOM 0 HG2 PRO A 4 27.400 -1.753 -8.707 1.00 0.00 H new ATOM 0 HG3 PRO A 4 28.065 -3.286 -9.234 1.00 0.00 H new ATOM 0 HD2 PRO A 4 25.289 -2.630 -8.974 1.00 0.00 H new ATOM 0 HD3 PRO A 4 25.958 -4.203 -9.360 1.00 0.00 H new ATOM 66 N TYR A 5 26.169 -1.030 -6.188 1.00 0.00 N ATOM 67 CA TYR A 5 25.707 0.219 -5.517 1.00 0.00 C ATOM 68 C TYR A 5 24.278 0.029 -5.001 1.00 0.00 C ATOM 69 O TYR A 5 23.811 0.763 -4.152 1.00 0.00 O ATOM 70 CB TYR A 5 25.742 1.378 -6.514 1.00 0.00 C ATOM 71 CG TYR A 5 27.044 2.126 -6.364 1.00 0.00 C ATOM 72 CD1 TYR A 5 27.370 2.722 -5.141 1.00 0.00 C ATOM 73 CD2 TYR A 5 27.925 2.224 -7.448 1.00 0.00 C ATOM 74 CE1 TYR A 5 28.577 3.415 -5.000 1.00 0.00 C ATOM 75 CE2 TYR A 5 29.133 2.917 -7.307 1.00 0.00 C ATOM 76 CZ TYR A 5 29.459 3.514 -6.083 1.00 0.00 C ATOM 77 OH TYR A 5 30.649 4.198 -5.944 1.00 0.00 O ATOM 0 H TYR A 5 26.497 -0.914 -7.147 1.00 0.00 H new ATOM 0 HA TYR A 5 26.366 0.443 -4.678 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.641 1.001 -7.532 1.00 0.00 H new ATOM 0 HB3 TYR A 5 24.901 2.049 -6.338 1.00 0.00 H new ATOM 0 HD1 TYR A 5 26.690 2.647 -4.306 1.00 0.00 H new ATOM 0 HD2 TYR A 5 27.673 1.765 -8.392 1.00 0.00 H new ATOM 0 HE1 TYR A 5 28.829 3.874 -4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 5 29.814 2.991 -8.142 1.00 0.00 H new ATOM 0 HH TYR A 5 31.143 4.170 -6.790 1.00 0.00 H new ATOM 87 N TYR A 6 23.580 -0.950 -5.507 1.00 0.00 N ATOM 88 CA TYR A 6 22.183 -1.190 -5.047 1.00 0.00 C ATOM 89 C TYR A 6 22.207 -1.852 -3.667 1.00 0.00 C ATOM 90 O TYR A 6 21.429 -1.522 -2.794 1.00 0.00 O ATOM 91 CB TYR A 6 21.478 -2.114 -6.041 1.00 0.00 C ATOM 92 CG TYR A 6 20.107 -1.567 -6.367 1.00 0.00 C ATOM 93 CD1 TYR A 6 19.926 -0.191 -6.553 1.00 0.00 C ATOM 94 CD2 TYR A 6 19.018 -2.439 -6.485 1.00 0.00 C ATOM 95 CE1 TYR A 6 18.656 0.312 -6.859 1.00 0.00 C ATOM 96 CE2 TYR A 6 17.748 -1.935 -6.790 1.00 0.00 C ATOM 97 CZ TYR A 6 17.567 -0.559 -6.977 1.00 0.00 C ATOM 98 OH TYR A 6 16.316 -0.063 -7.280 1.00 0.00 O ATOM 0 H TYR A 6 23.918 -1.596 -6.221 1.00 0.00 H new ATOM 0 HA TYR A 6 21.650 -0.241 -4.985 1.00 0.00 H new ATOM 0 HB2 TYR A 6 22.070 -2.202 -6.952 1.00 0.00 H new ATOM 0 HB3 TYR A 6 21.389 -3.116 -5.620 1.00 0.00 H new ATOM 0 HD1 TYR A 6 20.766 0.482 -6.460 1.00 0.00 H new ATOM 0 HD2 TYR A 6 19.158 -3.500 -6.341 1.00 0.00 H new ATOM 0 HE1 TYR A 6 18.516 1.373 -7.004 1.00 0.00 H new ATOM 0 HE2 TYR A 6 16.908 -2.607 -6.881 1.00 0.00 H new ATOM 0 HH TYR A 6 15.674 -0.802 -7.326 1.00 0.00 H new ATOM 108 N LEU A 7 23.095 -2.788 -3.469 1.00 0.00 N ATOM 109 CA LEU A 7 23.176 -3.481 -2.151 1.00 0.00 C ATOM 110 C LEU A 7 23.140 -2.451 -1.020 1.00 0.00 C ATOM 111 O LEU A 7 22.481 -2.639 -0.016 1.00 0.00 O ATOM 112 CB LEU A 7 24.483 -4.272 -2.075 1.00 0.00 C ATOM 113 CG LEU A 7 24.304 -5.621 -2.772 1.00 0.00 C ATOM 114 CD1 LEU A 7 25.643 -6.362 -2.807 1.00 0.00 C ATOM 115 CD2 LEU A 7 23.278 -6.456 -2.004 1.00 0.00 C ATOM 0 H LEU A 7 23.770 -3.104 -4.165 1.00 0.00 H new ATOM 0 HA LEU A 7 22.328 -4.158 -2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 7 25.288 -3.710 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.769 -4.424 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 7 23.954 -5.460 -3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.514 -7.323 -3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 7 26.374 -5.766 -3.353 1.00 0.00 H new ATOM 0 HD13 LEU A 7 25.996 -6.525 -1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 7 23.148 -7.418 -2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 7 23.629 -6.616 -0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 7 22.324 -5.929 -1.980 1.00 0.00 H new ATOM 127 N SER A 8 23.849 -1.368 -1.170 1.00 0.00 N ATOM 128 CA SER A 8 23.862 -0.330 -0.100 1.00 0.00 C ATOM 129 C SER A 8 22.430 0.112 0.212 1.00 0.00 C ATOM 130 O SER A 8 22.052 0.256 1.356 1.00 0.00 O ATOM 131 CB SER A 8 24.674 0.877 -0.569 1.00 0.00 C ATOM 132 OG SER A 8 25.992 0.459 -0.898 1.00 0.00 O ATOM 0 H SER A 8 24.421 -1.156 -1.987 1.00 0.00 H new ATOM 0 HA SER A 8 24.314 -0.749 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 8 24.198 1.335 -1.436 1.00 0.00 H new ATOM 0 HB3 SER A 8 24.706 1.635 0.214 1.00 0.00 H new ATOM 0 HG SER A 8 26.514 1.231 -1.201 1.00 0.00 H new ATOM 138 N ASP A 9 21.633 0.335 -0.796 1.00 0.00 N ATOM 139 CA ASP A 9 20.229 0.776 -0.554 1.00 0.00 C ATOM 140 C ASP A 9 19.577 -0.113 0.510 1.00 0.00 C ATOM 141 O ASP A 9 18.927 0.367 1.418 1.00 0.00 O ATOM 142 CB ASP A 9 19.432 0.672 -1.856 1.00 0.00 C ATOM 143 CG ASP A 9 19.457 2.019 -2.581 1.00 0.00 C ATOM 144 OD1 ASP A 9 18.589 2.832 -2.310 1.00 0.00 O ATOM 145 OD2 ASP A 9 20.345 2.215 -3.394 1.00 0.00 O ATOM 0 H ASP A 9 21.892 0.231 -1.777 1.00 0.00 H new ATOM 0 HA ASP A 9 20.234 1.809 -0.205 1.00 0.00 H new ATOM 0 HB2 ASP A 9 19.857 -0.104 -2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.403 0.381 -1.643 1.00 0.00 H new ATOM 150 N ILE A 10 19.735 -1.404 0.401 1.00 0.00 N ATOM 151 CA ILE A 10 19.113 -2.319 1.401 1.00 0.00 C ATOM 152 C ILE A 10 19.821 -2.176 2.750 1.00 0.00 C ATOM 153 O ILE A 10 19.194 -2.004 3.776 1.00 0.00 O ATOM 154 CB ILE A 10 19.232 -3.763 0.912 1.00 0.00 C ATOM 155 CG1 ILE A 10 18.271 -3.983 -0.259 1.00 0.00 C ATOM 156 CG2 ILE A 10 18.874 -4.723 2.048 1.00 0.00 C ATOM 157 CD1 ILE A 10 16.839 -3.699 0.198 1.00 0.00 C ATOM 0 H ILE A 10 20.268 -1.865 -0.337 1.00 0.00 H new ATOM 0 HA ILE A 10 18.061 -2.058 1.520 1.00 0.00 H new ATOM 0 HB ILE A 10 20.256 -3.951 0.588 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.536 -3.328 -1.089 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.352 -5.007 -0.623 1.00 0.00 H new ATOM 0 HG21 ILE A 10 18.960 -5.751 1.696 1.00 0.00 H new ATOM 0 HG22 ILE A 10 19.556 -4.568 2.884 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.851 -4.535 2.374 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.154 -3.855 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.577 -4.372 1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.764 -2.667 0.541 1.00 0.00 H new ATOM 169 N THR A 11 21.124 -2.248 2.762 1.00 0.00 N ATOM 170 CA THR A 11 21.864 -2.119 4.048 1.00 0.00 C ATOM 171 C THR A 11 22.054 -0.639 4.387 1.00 0.00 C ATOM 172 O THR A 11 22.804 -0.288 5.277 1.00 0.00 O ATOM 173 CB THR A 11 23.231 -2.795 3.919 1.00 0.00 C ATOM 174 OG1 THR A 11 24.038 -2.060 3.009 1.00 0.00 O ATOM 175 CG2 THR A 11 23.047 -4.224 3.403 1.00 0.00 C ATOM 0 H THR A 11 21.707 -2.390 1.937 1.00 0.00 H new ATOM 0 HA THR A 11 21.294 -2.600 4.843 1.00 0.00 H new ATOM 0 HB THR A 11 23.717 -2.822 4.894 1.00 0.00 H new ATOM 0 HG1 THR A 11 24.914 -2.491 2.927 1.00 0.00 H new ATOM 0 HG21 THR A 11 24.020 -4.706 3.311 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.428 -4.787 4.102 1.00 0.00 H new ATOM 0 HG23 THR A 11 22.561 -4.199 2.428 1.00 0.00 H new ATOM 183 N ASP A 12 21.382 0.233 3.686 1.00 0.00 N ATOM 184 CA ASP A 12 21.523 1.687 3.968 1.00 0.00 C ATOM 185 C ASP A 12 20.476 2.111 5.001 1.00 0.00 C ATOM 186 O ASP A 12 20.700 3.000 5.798 1.00 0.00 O ATOM 187 CB ASP A 12 21.317 2.481 2.675 1.00 0.00 C ATOM 188 CG ASP A 12 21.154 3.966 3.005 1.00 0.00 C ATOM 189 OD1 ASP A 12 21.708 4.395 4.004 1.00 0.00 O ATOM 190 OD2 ASP A 12 20.479 4.650 2.253 1.00 0.00 O ATOM 0 H ASP A 12 20.740 -0.001 2.929 1.00 0.00 H new ATOM 0 HA ASP A 12 22.520 1.886 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 12 22.168 2.337 2.009 1.00 0.00 H new ATOM 0 HB3 ASP A 12 20.435 2.116 2.149 1.00 0.00 H new ATOM 195 N ALA A 13 19.334 1.482 4.990 1.00 0.00 N ATOM 196 CA ALA A 13 18.269 1.848 5.966 1.00 0.00 C ATOM 197 C ALA A 13 18.775 1.622 7.394 1.00 0.00 C ATOM 198 O ALA A 13 18.598 2.452 8.263 1.00 0.00 O ATOM 199 CB ALA A 13 17.035 0.978 5.720 1.00 0.00 C ATOM 0 H ALA A 13 19.091 0.729 4.346 1.00 0.00 H new ATOM 0 HA ALA A 13 18.009 2.899 5.839 1.00 0.00 H new ATOM 0 HB1 ALA A 13 16.254 1.244 6.433 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.671 1.141 4.706 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.299 -0.072 5.846 1.00 0.00 H new ATOM 205 N PHE A 14 19.396 0.502 7.644 1.00 0.00 N ATOM 206 CA PHE A 14 19.904 0.218 9.015 1.00 0.00 C ATOM 207 C PHE A 14 21.248 0.917 9.232 1.00 0.00 C ATOM 208 O PHE A 14 21.714 1.050 10.346 1.00 0.00 O ATOM 209 CB PHE A 14 20.087 -1.291 9.188 1.00 0.00 C ATOM 210 CG PHE A 14 18.760 -1.986 9.004 1.00 0.00 C ATOM 211 CD1 PHE A 14 17.921 -2.197 10.105 1.00 0.00 C ATOM 212 CD2 PHE A 14 18.369 -2.423 7.732 1.00 0.00 C ATOM 213 CE1 PHE A 14 16.691 -2.844 9.934 1.00 0.00 C ATOM 214 CE2 PHE A 14 17.139 -3.071 7.562 1.00 0.00 C ATOM 215 CZ PHE A 14 16.301 -3.281 8.663 1.00 0.00 C ATOM 0 H PHE A 14 19.574 -0.230 6.956 1.00 0.00 H new ATOM 0 HA PHE A 14 19.184 0.589 9.744 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.809 -1.666 8.462 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.488 -1.508 10.178 1.00 0.00 H new ATOM 0 HD1 PHE A 14 18.223 -1.861 11.086 1.00 0.00 H new ATOM 0 HD2 PHE A 14 19.016 -2.260 6.883 1.00 0.00 H new ATOM 0 HE1 PHE A 14 16.043 -3.006 10.783 1.00 0.00 H new ATOM 0 HE2 PHE A 14 16.837 -3.409 6.581 1.00 0.00 H new ATOM 0 HZ PHE A 14 15.353 -3.781 8.532 1.00 0.00 H new ATOM 225 N SER A 15 21.881 1.362 8.180 1.00 0.00 N ATOM 226 CA SER A 15 23.194 2.042 8.344 1.00 0.00 C ATOM 227 C SER A 15 23.275 3.254 7.414 1.00 0.00 C ATOM 228 O SER A 15 23.855 3.184 6.349 1.00 0.00 O ATOM 229 CB SER A 15 24.320 1.067 8.006 1.00 0.00 C ATOM 230 OG SER A 15 25.371 1.218 8.952 1.00 0.00 O ATOM 0 H SER A 15 21.546 1.284 7.220 1.00 0.00 H new ATOM 0 HA SER A 15 23.296 2.375 9.377 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.947 0.043 8.020 1.00 0.00 H new ATOM 0 HB3 SER A 15 24.691 1.257 6.999 1.00 0.00 H new ATOM 0 HG SER A 15 26.095 0.593 8.739 1.00 0.00 H new ATOM 236 N PRO A 16 22.693 4.331 7.859 1.00 0.00 N ATOM 237 CA PRO A 16 22.626 5.656 7.166 1.00 0.00 C ATOM 238 C PRO A 16 23.816 6.519 7.590 1.00 0.00 C ATOM 239 O PRO A 16 24.695 6.825 6.802 1.00 0.00 O ATOM 240 CB PRO A 16 21.323 6.283 7.641 1.00 0.00 C ATOM 241 CG PRO A 16 21.000 5.645 8.981 1.00 0.00 C ATOM 242 CD PRO A 16 21.959 4.467 9.161 1.00 0.00 C ATOM 0 HA PRO A 16 22.661 5.562 6.081 1.00 0.00 H new ATOM 0 HB2 PRO A 16 21.426 7.363 7.741 1.00 0.00 H new ATOM 0 HB3 PRO A 16 20.522 6.104 6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 16 21.119 6.366 9.790 1.00 0.00 H new ATOM 0 HG3 PRO A 16 19.964 5.306 9.007 1.00 0.00 H new ATOM 0 HD2 PRO A 16 22.652 4.649 9.983 1.00 0.00 H new ATOM 0 HD3 PRO A 16 21.415 3.553 9.400 1.00 0.00 H new ATOM 250 N GLN A 17 23.856 6.905 8.836 1.00 0.00 N ATOM 251 CA GLN A 17 24.989 7.737 9.322 1.00 0.00 C ATOM 252 C GLN A 17 26.290 6.970 9.105 1.00 0.00 C ATOM 253 O GLN A 17 27.288 7.519 8.682 1.00 0.00 O ATOM 254 CB GLN A 17 24.802 8.029 10.812 1.00 0.00 C ATOM 255 CG GLN A 17 23.699 9.072 10.993 1.00 0.00 C ATOM 256 CD GLN A 17 22.593 8.497 11.880 1.00 0.00 C ATOM 257 OE1 GLN A 17 22.333 7.310 11.854 1.00 0.00 O ATOM 258 NE2 GLN A 17 21.927 9.293 12.670 1.00 0.00 N ATOM 0 H GLN A 17 23.151 6.679 9.538 1.00 0.00 H new ATOM 0 HA GLN A 17 25.023 8.680 8.776 1.00 0.00 H new ATOM 0 HB2 GLN A 17 24.542 7.113 11.343 1.00 0.00 H new ATOM 0 HB3 GLN A 17 25.735 8.393 11.242 1.00 0.00 H new ATOM 0 HG2 GLN A 17 24.109 9.976 11.444 1.00 0.00 H new ATOM 0 HG3 GLN A 17 23.291 9.357 10.023 1.00 0.00 H new ATOM 0 HE21 GLN A 17 22.145 10.289 12.692 1.00 0.00 H new ATOM 0 HE22 GLN A 17 21.188 8.919 13.266 1.00 0.00 H new ATOM 267 N VAL A 18 26.278 5.697 9.377 1.00 0.00 N ATOM 268 CA VAL A 18 27.501 4.875 9.174 1.00 0.00 C ATOM 269 C VAL A 18 27.815 4.825 7.684 1.00 0.00 C ATOM 270 O VAL A 18 28.939 4.625 7.290 1.00 0.00 O ATOM 271 CB VAL A 18 27.252 3.463 9.684 1.00 0.00 C ATOM 272 CG1 VAL A 18 28.588 2.775 9.967 1.00 0.00 C ATOM 273 CG2 VAL A 18 26.423 3.524 10.970 1.00 0.00 C ATOM 0 H VAL A 18 25.469 5.188 9.733 1.00 0.00 H new ATOM 0 HA VAL A 18 28.338 5.313 9.718 1.00 0.00 H new ATOM 0 HB VAL A 18 26.709 2.896 8.928 1.00 0.00 H new ATOM 0 HG11 VAL A 18 28.407 1.764 10.332 1.00 0.00 H new ATOM 0 HG12 VAL A 18 29.175 2.730 9.050 1.00 0.00 H new ATOM 0 HG13 VAL A 18 29.136 3.340 10.721 1.00 0.00 H new ATOM 0 HG21 VAL A 18 26.244 2.513 11.336 1.00 0.00 H new ATOM 0 HG22 VAL A 18 26.965 4.093 11.726 1.00 0.00 H new ATOM 0 HG23 VAL A 18 25.469 4.010 10.765 1.00 0.00 H new ATOM 283 N LEU A 19 26.828 5.012 6.853 1.00 0.00 N ATOM 284 CA LEU A 19 27.084 4.987 5.385 1.00 0.00 C ATOM 285 C LEU A 19 28.113 6.067 5.052 1.00 0.00 C ATOM 286 O LEU A 19 29.137 5.802 4.456 1.00 0.00 O ATOM 287 CB LEU A 19 25.785 5.266 4.626 1.00 0.00 C ATOM 288 CG LEU A 19 25.809 4.525 3.288 1.00 0.00 C ATOM 289 CD1 LEU A 19 24.377 4.297 2.801 1.00 0.00 C ATOM 290 CD2 LEU A 19 26.572 5.361 2.258 1.00 0.00 C ATOM 0 H LEU A 19 25.859 5.180 7.124 1.00 0.00 H new ATOM 0 HA LEU A 19 27.460 4.007 5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 19 24.929 4.943 5.218 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.671 6.337 4.459 1.00 0.00 H new ATOM 0 HG LEU A 19 26.304 3.562 3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.397 3.769 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.834 3.701 3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.879 5.258 2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.590 4.835 1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.077 6.324 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.593 5.521 2.604 1.00 0.00 H new ATOM 302 N ALA A 20 27.858 7.285 5.446 1.00 0.00 N ATOM 303 CA ALA A 20 28.837 8.375 5.165 1.00 0.00 C ATOM 304 C ALA A 20 30.209 7.942 5.678 1.00 0.00 C ATOM 305 O ALA A 20 31.189 7.940 4.960 1.00 0.00 O ATOM 306 CB ALA A 20 28.405 9.646 5.896 1.00 0.00 C ATOM 0 H ALA A 20 27.018 7.572 5.948 1.00 0.00 H new ATOM 0 HA ALA A 20 28.880 8.570 4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 20 29.119 10.444 5.692 1.00 0.00 H new ATOM 0 HB2 ALA A 20 27.416 9.947 5.550 1.00 0.00 H new ATOM 0 HB3 ALA A 20 28.371 9.455 6.969 1.00 0.00 H new ATOM 312 N ALA A 21 30.271 7.564 6.921 1.00 0.00 N ATOM 313 CA ALA A 21 31.557 7.110 7.518 1.00 0.00 C ATOM 314 C ALA A 21 32.267 6.176 6.539 1.00 0.00 C ATOM 315 O ALA A 21 33.423 6.352 6.209 1.00 0.00 O ATOM 316 CB ALA A 21 31.248 6.345 8.807 1.00 0.00 C ATOM 0 H ALA A 21 29.475 7.550 7.559 1.00 0.00 H new ATOM 0 HA ALA A 21 32.196 7.967 7.730 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.179 6.004 9.260 1.00 0.00 H new ATOM 0 HB2 ALA A 21 30.725 7.001 9.503 1.00 0.00 H new ATOM 0 HB3 ALA A 21 30.619 5.485 8.578 1.00 0.00 H new ATOM 322 N VAL A 22 31.568 5.183 6.084 1.00 0.00 N ATOM 323 CA VAL A 22 32.158 4.204 5.128 1.00 0.00 C ATOM 324 C VAL A 22 32.956 4.945 4.054 1.00 0.00 C ATOM 325 O VAL A 22 34.071 4.580 3.738 1.00 0.00 O ATOM 326 CB VAL A 22 31.032 3.397 4.472 1.00 0.00 C ATOM 327 CG1 VAL A 22 31.572 2.648 3.252 1.00 0.00 C ATOM 328 CG2 VAL A 22 30.475 2.391 5.481 1.00 0.00 C ATOM 0 H VAL A 22 30.596 5.001 6.335 1.00 0.00 H new ATOM 0 HA VAL A 22 32.826 3.529 5.664 1.00 0.00 H new ATOM 0 HB VAL A 22 30.241 4.076 4.155 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.767 2.076 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 22 31.968 3.364 2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.366 1.970 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.674 1.816 5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.270 1.716 5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.084 2.924 6.348 1.00 0.00 H new ATOM 338 N ILE A 23 32.398 5.980 3.487 1.00 0.00 N ATOM 339 CA ILE A 23 33.135 6.734 2.434 1.00 0.00 C ATOM 340 C ILE A 23 34.413 7.321 3.031 1.00 0.00 C ATOM 341 O ILE A 23 35.467 7.257 2.437 1.00 0.00 O ATOM 342 CB ILE A 23 32.253 7.864 1.894 1.00 0.00 C ATOM 343 CG1 ILE A 23 31.149 7.277 1.011 1.00 0.00 C ATOM 344 CG2 ILE A 23 33.103 8.828 1.064 1.00 0.00 C ATOM 345 CD1 ILE A 23 29.910 8.172 1.082 1.00 0.00 C ATOM 0 H ILE A 23 31.467 6.335 3.706 1.00 0.00 H new ATOM 0 HA ILE A 23 33.391 6.059 1.618 1.00 0.00 H new ATOM 0 HB ILE A 23 31.805 8.400 2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 23 31.496 7.199 -0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 23 30.902 6.268 1.342 1.00 0.00 H new ATOM 0 HG21 ILE A 23 32.473 9.631 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 23 33.889 9.251 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 23 33.553 8.290 0.229 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.123 7.755 0.453 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.560 8.228 2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 23 30.163 9.172 0.730 1.00 0.00 H new ATOM 357 N PHE A 24 34.331 7.888 4.202 1.00 0.00 N ATOM 358 CA PHE A 24 35.552 8.468 4.829 1.00 0.00 C ATOM 359 C PHE A 24 36.695 7.465 4.705 1.00 0.00 C ATOM 360 O PHE A 24 37.800 7.811 4.340 1.00 0.00 O ATOM 361 CB PHE A 24 35.275 8.749 6.308 1.00 0.00 C ATOM 362 CG PHE A 24 36.196 9.840 6.800 1.00 0.00 C ATOM 363 CD1 PHE A 24 36.213 11.086 6.162 1.00 0.00 C ATOM 364 CD2 PHE A 24 37.032 9.604 7.898 1.00 0.00 C ATOM 365 CE1 PHE A 24 37.067 12.096 6.622 1.00 0.00 C ATOM 366 CE2 PHE A 24 37.886 10.614 8.357 1.00 0.00 C ATOM 367 CZ PHE A 24 37.903 11.859 7.720 1.00 0.00 C ATOM 0 H PHE A 24 33.475 7.975 4.750 1.00 0.00 H new ATOM 0 HA PHE A 24 35.823 9.398 4.329 1.00 0.00 H new ATOM 0 HB2 PHE A 24 34.236 9.049 6.443 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.424 7.842 6.894 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.568 11.268 5.315 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.018 8.643 8.391 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.081 13.057 6.130 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.532 10.432 9.203 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.561 12.638 8.075 1.00 0.00 H new ATOM 377 N ILE A 25 36.434 6.221 4.995 1.00 0.00 N ATOM 378 CA ILE A 25 37.507 5.193 4.879 1.00 0.00 C ATOM 379 C ILE A 25 37.843 4.995 3.400 1.00 0.00 C ATOM 380 O ILE A 25 38.995 4.912 3.023 1.00 0.00 O ATOM 381 CB ILE A 25 37.025 3.870 5.480 1.00 0.00 C ATOM 382 CG1 ILE A 25 36.295 4.143 6.797 1.00 0.00 C ATOM 383 CG2 ILE A 25 38.228 2.961 5.746 1.00 0.00 C ATOM 384 CD1 ILE A 25 37.141 5.073 7.668 1.00 0.00 C ATOM 0 H ILE A 25 35.528 5.872 5.306 1.00 0.00 H new ATOM 0 HA ILE A 25 38.394 5.524 5.419 1.00 0.00 H new ATOM 0 HB ILE A 25 36.346 3.381 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 25 35.324 4.597 6.599 1.00 0.00 H new ATOM 0 HG13 ILE A 25 36.108 3.206 7.322 1.00 0.00 H new ATOM 0 HG21 ILE A 25 37.885 2.019 6.174 1.00 0.00 H new ATOM 0 HG22 ILE A 25 38.750 2.765 4.809 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.907 3.451 6.444 1.00 0.00 H new ATOM 0 HD11 ILE A 25 36.620 5.267 8.606 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.101 4.602 7.877 1.00 0.00 H new ATOM 0 HD13 ILE A 25 37.305 6.014 7.143 1.00 0.00 H new ATOM 396 N TYR A 26 36.849 4.938 2.549 1.00 0.00 N ATOM 397 CA TYR A 26 37.132 4.768 1.097 1.00 0.00 C ATOM 398 C TYR A 26 38.008 5.933 0.638 1.00 0.00 C ATOM 399 O TYR A 26 38.659 5.881 -0.386 1.00 0.00 O ATOM 400 CB TYR A 26 35.816 4.780 0.317 1.00 0.00 C ATOM 401 CG TYR A 26 35.926 3.854 -0.868 1.00 0.00 C ATOM 402 CD1 TYR A 26 36.677 4.234 -1.986 1.00 0.00 C ATOM 403 CD2 TYR A 26 35.280 2.612 -0.847 1.00 0.00 C ATOM 404 CE1 TYR A 26 36.783 3.373 -3.084 1.00 0.00 C ATOM 405 CE2 TYR A 26 35.385 1.751 -1.945 1.00 0.00 C ATOM 406 CZ TYR A 26 36.137 2.131 -3.064 1.00 0.00 C ATOM 407 OH TYR A 26 36.243 1.282 -4.146 1.00 0.00 O ATOM 0 H TYR A 26 35.862 5.002 2.797 1.00 0.00 H new ATOM 0 HA TYR A 26 37.643 3.821 0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 26 34.995 4.466 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 26 35.589 5.792 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.175 5.192 -2.001 1.00 0.00 H new ATOM 0 HD2 TYR A 26 34.701 2.319 0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.363 3.666 -3.947 1.00 0.00 H new ATOM 0 HE2 TYR A 26 34.886 0.793 -1.930 1.00 0.00 H new ATOM 0 HH TYR A 26 35.736 0.462 -3.969 1.00 0.00 H new ATOM 417 N PHE A 27 38.020 6.985 1.406 1.00 0.00 N ATOM 418 CA PHE A 27 38.835 8.174 1.062 1.00 0.00 C ATOM 419 C PHE A 27 40.215 8.030 1.701 1.00 0.00 C ATOM 420 O PHE A 27 41.216 8.470 1.172 1.00 0.00 O ATOM 421 CB PHE A 27 38.138 9.412 1.630 1.00 0.00 C ATOM 422 CG PHE A 27 37.810 10.366 0.508 1.00 0.00 C ATOM 423 CD1 PHE A 27 38.829 11.107 -0.102 1.00 0.00 C ATOM 424 CD2 PHE A 27 36.486 10.509 0.077 1.00 0.00 C ATOM 425 CE1 PHE A 27 38.524 11.991 -1.143 1.00 0.00 C ATOM 426 CE2 PHE A 27 36.181 11.394 -0.964 1.00 0.00 C ATOM 427 CZ PHE A 27 37.200 12.135 -1.574 1.00 0.00 C ATOM 0 H PHE A 27 37.489 7.069 2.273 1.00 0.00 H new ATOM 0 HA PHE A 27 38.943 8.267 -0.019 1.00 0.00 H new ATOM 0 HB2 PHE A 27 37.226 9.121 2.152 1.00 0.00 H new ATOM 0 HB3 PHE A 27 38.782 9.901 2.361 1.00 0.00 H new ATOM 0 HD1 PHE A 27 39.850 10.996 0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 27 35.700 9.937 0.547 1.00 0.00 H new ATOM 0 HE1 PHE A 27 39.310 12.562 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 27 35.159 11.505 -1.296 1.00 0.00 H new ATOM 0 HZ PHE A 27 36.965 12.818 -2.377 1.00 0.00 H new ATOM 437 N ALA A 28 40.255 7.420 2.849 1.00 0.00 N ATOM 438 CA ALA A 28 41.541 7.234 3.575 1.00 0.00 C ATOM 439 C ALA A 28 42.422 6.201 2.863 1.00 0.00 C ATOM 440 O ALA A 28 43.513 6.499 2.430 1.00 0.00 O ATOM 441 CB ALA A 28 41.231 6.737 4.989 1.00 0.00 C ATOM 0 H ALA A 28 39.438 7.036 3.324 1.00 0.00 H new ATOM 0 HA ALA A 28 42.076 8.183 3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 28 42.162 6.595 5.537 1.00 0.00 H new ATOM 0 HB2 ALA A 28 40.614 7.472 5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 28 40.695 5.790 4.932 1.00 0.00 H new ATOM 447 N ALA A 29 41.963 4.984 2.770 1.00 0.00 N ATOM 448 CA ALA A 29 42.772 3.905 2.121 1.00 0.00 C ATOM 449 C ALA A 29 42.987 4.182 0.632 1.00 0.00 C ATOM 450 O ALA A 29 44.084 4.088 0.121 1.00 0.00 O ATOM 451 CB ALA A 29 42.018 2.587 2.256 1.00 0.00 C ATOM 0 H ALA A 29 41.052 4.684 3.119 1.00 0.00 H new ATOM 0 HA ALA A 29 43.745 3.864 2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 29 42.594 1.789 1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.872 2.358 3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.048 2.671 1.765 1.00 0.00 H new ATOM 457 N LEU A 30 41.941 4.480 -0.072 1.00 0.00 N ATOM 458 CA LEU A 30 42.067 4.723 -1.539 1.00 0.00 C ATOM 459 C LEU A 30 43.285 5.603 -1.846 1.00 0.00 C ATOM 460 O LEU A 30 43.791 5.597 -2.951 1.00 0.00 O ATOM 461 CB LEU A 30 40.795 5.404 -2.057 1.00 0.00 C ATOM 462 CG LEU A 30 40.826 5.493 -3.590 1.00 0.00 C ATOM 463 CD1 LEU A 30 41.718 6.659 -4.019 1.00 0.00 C ATOM 464 CD2 LEU A 30 41.374 4.188 -4.180 1.00 0.00 C ATOM 0 H LEU A 30 40.996 4.568 0.301 1.00 0.00 H new ATOM 0 HA LEU A 30 42.202 3.763 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 30 39.917 4.843 -1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 30 40.709 6.403 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 30 39.812 5.654 -3.957 1.00 0.00 H new ATOM 0 HD11 LEU A 30 41.739 6.720 -5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 30 41.323 7.589 -3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 30 42.730 6.500 -3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 30 41.392 4.260 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 30 42.385 4.018 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 30 40.734 3.357 -3.882 1.00 0.00 H new ATOM 476 N SER A 31 43.768 6.363 -0.899 1.00 0.00 N ATOM 477 CA SER A 31 44.948 7.227 -1.198 1.00 0.00 C ATOM 478 C SER A 31 46.252 6.420 -1.084 1.00 0.00 C ATOM 479 O SER A 31 46.944 6.245 -2.068 1.00 0.00 O ATOM 480 CB SER A 31 44.976 8.437 -0.261 1.00 0.00 C ATOM 481 OG SER A 31 44.844 9.626 -1.029 1.00 0.00 O ATOM 0 H SER A 31 43.405 6.424 0.052 1.00 0.00 H new ATOM 0 HA SER A 31 44.860 7.589 -2.222 1.00 0.00 H new ATOM 0 HB2 SER A 31 44.167 8.368 0.466 1.00 0.00 H new ATOM 0 HB3 SER A 31 45.909 8.455 0.302 1.00 0.00 H new ATOM 0 HG SER A 31 44.860 10.404 -0.433 1.00 0.00 H new ATOM 487 N PRO A 32 46.559 5.949 0.100 1.00 0.00 N ATOM 488 CA PRO A 32 47.776 5.140 0.431 1.00 0.00 C ATOM 489 C PRO A 32 47.470 3.647 0.284 1.00 0.00 C ATOM 490 O PRO A 32 48.148 2.805 0.840 1.00 0.00 O ATOM 491 CB PRO A 32 48.094 5.479 1.881 1.00 0.00 C ATOM 492 CG PRO A 32 46.794 5.946 2.508 1.00 0.00 C ATOM 493 CD PRO A 32 45.781 6.107 1.372 1.00 0.00 C ATOM 0 HA PRO A 32 48.613 5.362 -0.231 1.00 0.00 H new ATOM 0 HB2 PRO A 32 48.487 4.608 2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 32 48.855 6.257 1.940 1.00 0.00 H new ATOM 0 HG2 PRO A 32 46.438 5.223 3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 32 46.937 6.890 3.034 1.00 0.00 H new ATOM 0 HD2 PRO A 32 44.993 5.358 1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 32 45.298 7.083 1.415 1.00 0.00 H new ATOM 501 N ALA A 33 46.450 3.312 -0.460 1.00 0.00 N ATOM 502 CA ALA A 33 46.098 1.875 -0.643 1.00 0.00 C ATOM 503 C ALA A 33 47.115 1.214 -1.574 1.00 0.00 C ATOM 504 O ALA A 33 47.594 0.128 -1.313 1.00 0.00 O ATOM 505 CB ALA A 33 44.703 1.767 -1.260 1.00 0.00 C ATOM 0 H ALA A 33 45.845 3.972 -0.949 1.00 0.00 H new ATOM 0 HA ALA A 33 46.110 1.374 0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 33 44.445 0.717 -1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 33 43.975 2.238 -0.599 1.00 0.00 H new ATOM 0 HB3 ALA A 33 44.693 2.269 -2.227 1.00 0.00 H new ATOM 511 N ILE A 34 47.443 1.863 -2.659 1.00 0.00 N ATOM 512 CA ILE A 34 48.429 1.281 -3.617 1.00 0.00 C ATOM 513 C ILE A 34 49.572 0.621 -2.843 1.00 0.00 C ATOM 514 O ILE A 34 49.950 -0.502 -3.109 1.00 0.00 O ATOM 515 CB ILE A 34 49.004 2.393 -4.495 1.00 0.00 C ATOM 516 CG1 ILE A 34 47.871 3.280 -5.013 1.00 0.00 C ATOM 517 CG2 ILE A 34 49.747 1.776 -5.681 1.00 0.00 C ATOM 518 CD1 ILE A 34 48.032 4.692 -4.445 1.00 0.00 C ATOM 0 H ILE A 34 47.070 2.774 -2.924 1.00 0.00 H new ATOM 0 HA ILE A 34 47.928 0.538 -4.238 1.00 0.00 H new ATOM 0 HB ILE A 34 49.694 2.995 -3.904 1.00 0.00 H new ATOM 0 HG12 ILE A 34 47.887 3.310 -6.102 1.00 0.00 H new ATOM 0 HG13 ILE A 34 46.906 2.866 -4.720 1.00 0.00 H new ATOM 0 HG21 ILE A 34 50.157 2.569 -6.306 1.00 0.00 H new ATOM 0 HG22 ILE A 34 50.559 1.147 -5.315 1.00 0.00 H new ATOM 0 HG23 ILE A 34 49.056 1.171 -6.268 1.00 0.00 H new ATOM 0 HD11 ILE A 34 47.225 5.326 -4.813 1.00 0.00 H new ATOM 0 HD12 ILE A 34 47.995 4.653 -3.356 1.00 0.00 H new ATOM 0 HD13 ILE A 34 48.990 5.104 -4.761 1.00 0.00 H new ATOM 530 N THR A 35 50.128 1.317 -1.890 1.00 0.00 N ATOM 531 CA THR A 35 51.252 0.742 -1.098 1.00 0.00 C ATOM 532 C THR A 35 50.797 -0.542 -0.404 1.00 0.00 C ATOM 533 O THR A 35 51.495 -1.536 -0.395 1.00 0.00 O ATOM 534 CB THR A 35 51.701 1.760 -0.048 1.00 0.00 C ATOM 535 OG1 THR A 35 51.265 3.056 -0.432 1.00 0.00 O ATOM 536 CG2 THR A 35 53.226 1.747 0.062 1.00 0.00 C ATOM 0 H THR A 35 49.851 2.262 -1.625 1.00 0.00 H new ATOM 0 HA THR A 35 52.083 0.510 -1.765 1.00 0.00 H new ATOM 0 HB THR A 35 51.268 1.500 0.918 1.00 0.00 H new ATOM 0 HG1 THR A 35 51.550 3.710 0.240 1.00 0.00 H new ATOM 0 HG21 THR A 35 53.543 2.473 0.811 1.00 0.00 H new ATOM 0 HG22 THR A 35 53.561 0.752 0.356 1.00 0.00 H new ATOM 0 HG23 THR A 35 53.663 2.006 -0.903 1.00 0.00 H new ATOM 544 N PHE A 36 49.633 -0.529 0.180 1.00 0.00 N ATOM 545 CA PHE A 36 49.136 -1.751 0.875 1.00 0.00 C ATOM 546 C PHE A 36 48.922 -2.866 -0.150 1.00 0.00 C ATOM 547 O PHE A 36 48.680 -2.614 -1.313 1.00 0.00 O ATOM 548 CB PHE A 36 47.815 -1.437 1.581 1.00 0.00 C ATOM 549 CG PHE A 36 48.070 -1.223 3.054 1.00 0.00 C ATOM 550 CD1 PHE A 36 48.948 -0.215 3.473 1.00 0.00 C ATOM 551 CD2 PHE A 36 47.431 -2.032 4.000 1.00 0.00 C ATOM 552 CE1 PHE A 36 49.185 -0.017 4.838 1.00 0.00 C ATOM 553 CE2 PHE A 36 47.668 -1.833 5.366 1.00 0.00 C ATOM 554 CZ PHE A 36 48.545 -0.827 5.785 1.00 0.00 C ATOM 0 H PHE A 36 49.004 0.273 0.207 1.00 0.00 H new ATOM 0 HA PHE A 36 49.869 -2.075 1.614 1.00 0.00 H new ATOM 0 HB2 PHE A 36 47.361 -0.546 1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 36 47.110 -2.256 1.438 1.00 0.00 H new ATOM 0 HD1 PHE A 36 49.442 0.409 2.743 1.00 0.00 H new ATOM 0 HD2 PHE A 36 46.755 -2.810 3.677 1.00 0.00 H new ATOM 0 HE1 PHE A 36 49.861 0.760 5.161 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.173 -2.457 6.096 1.00 0.00 H new ATOM 0 HZ PHE A 36 48.729 -0.675 6.838 1.00 0.00 H new ATOM 564 N GLY A 37 49.014 -4.098 0.271 1.00 0.00 N ATOM 565 CA GLY A 37 48.820 -5.226 -0.684 1.00 0.00 C ATOM 566 C GLY A 37 47.834 -6.236 -0.096 1.00 0.00 C ATOM 567 O GLY A 37 47.758 -7.369 -0.531 1.00 0.00 O ATOM 0 H GLY A 37 49.215 -4.372 1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 37 48.445 -4.849 -1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 37 49.775 -5.711 -0.887 1.00 0.00 H new ATOM 571 N GLY A 38 47.076 -5.838 0.888 1.00 0.00 N ATOM 572 CA GLY A 38 46.095 -6.779 1.500 1.00 0.00 C ATOM 573 C GLY A 38 44.834 -6.836 0.635 1.00 0.00 C ATOM 574 O GLY A 38 44.385 -7.895 0.245 1.00 0.00 O ATOM 0 H GLY A 38 47.093 -4.903 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 38 46.534 -7.773 1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 38 45.842 -6.452 2.509 1.00 0.00 H new ATOM 578 N LEU A 39 44.260 -5.704 0.334 1.00 0.00 N ATOM 579 CA LEU A 39 43.028 -5.690 -0.505 1.00 0.00 C ATOM 580 C LEU A 39 43.367 -6.155 -1.922 1.00 0.00 C ATOM 581 O LEU A 39 42.517 -6.631 -2.648 1.00 0.00 O ATOM 582 CB LEU A 39 42.468 -4.268 -0.558 1.00 0.00 C ATOM 583 CG LEU A 39 41.006 -4.311 -1.004 1.00 0.00 C ATOM 584 CD1 LEU A 39 40.116 -3.752 0.107 1.00 0.00 C ATOM 585 CD2 LEU A 39 40.837 -3.462 -2.266 1.00 0.00 C ATOM 0 H LEU A 39 44.591 -4.787 0.633 1.00 0.00 H new ATOM 0 HA LEU A 39 42.286 -6.361 -0.072 1.00 0.00 H new ATOM 0 HB2 LEU A 39 42.546 -3.798 0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 39 43.052 -3.661 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 39 40.719 -5.341 -1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 39 39.074 -3.783 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 39 40.238 -4.353 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 39 40.401 -2.721 0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 39 39.796 -3.490 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 39 41.123 -2.432 -2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 39 41.472 -3.858 -3.059 1.00 0.00 H new ATOM 597 N LEU A 40 44.601 -6.021 -2.324 1.00 0.00 N ATOM 598 CA LEU A 40 44.989 -6.456 -3.695 1.00 0.00 C ATOM 599 C LEU A 40 45.696 -7.812 -3.622 1.00 0.00 C ATOM 600 O LEU A 40 46.136 -8.345 -4.620 1.00 0.00 O ATOM 601 CB LEU A 40 45.937 -5.423 -4.318 1.00 0.00 C ATOM 602 CG LEU A 40 45.268 -4.042 -4.367 1.00 0.00 C ATOM 603 CD1 LEU A 40 43.783 -4.184 -4.718 1.00 0.00 C ATOM 604 CD2 LEU A 40 45.403 -3.360 -3.004 1.00 0.00 C ATOM 0 H LEU A 40 45.357 -5.629 -1.762 1.00 0.00 H new ATOM 0 HA LEU A 40 44.093 -6.543 -4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 40 46.857 -5.368 -3.737 1.00 0.00 H new ATOM 0 HB3 LEU A 40 46.214 -5.735 -5.325 1.00 0.00 H new ATOM 0 HG LEU A 40 45.759 -3.440 -5.132 1.00 0.00 H new ATOM 0 HD11 LEU A 40 43.321 -3.197 -4.749 1.00 0.00 H new ATOM 0 HD12 LEU A 40 43.684 -4.663 -5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 40 43.287 -4.793 -3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 40 44.928 -2.380 -3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 40 44.919 -3.971 -2.242 1.00 0.00 H new ATOM 0 HD23 LEU A 40 46.459 -3.243 -2.759 1.00 0.00 H new ATOM 616 N GLY A 41 45.809 -8.374 -2.449 1.00 0.00 N ATOM 617 CA GLY A 41 46.489 -9.694 -2.319 1.00 0.00 C ATOM 618 C GLY A 41 45.573 -10.796 -2.848 1.00 0.00 C ATOM 619 O GLY A 41 44.813 -11.394 -2.111 1.00 0.00 O ATOM 0 H GLY A 41 45.460 -7.977 -1.577 1.00 0.00 H new ATOM 0 HA2 GLY A 41 47.426 -9.688 -2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 41 46.739 -9.885 -1.275 1.00 0.00 H new ATOM 623 N GLU A 42 45.639 -11.071 -4.120 1.00 0.00 N ATOM 624 CA GLU A 42 44.773 -12.133 -4.699 1.00 0.00 C ATOM 625 C GLU A 42 45.402 -13.501 -4.435 1.00 0.00 C ATOM 626 O GLU A 42 44.735 -14.516 -4.453 1.00 0.00 O ATOM 627 CB GLU A 42 44.639 -11.916 -6.207 1.00 0.00 C ATOM 628 CG GLU A 42 43.769 -10.686 -6.468 1.00 0.00 C ATOM 629 CD GLU A 42 42.294 -11.077 -6.366 1.00 0.00 C ATOM 630 OE1 GLU A 42 41.875 -11.935 -7.124 1.00 0.00 O ATOM 631 OE2 GLU A 42 41.608 -10.511 -5.531 1.00 0.00 O ATOM 0 H GLU A 42 46.257 -10.605 -4.785 1.00 0.00 H new ATOM 0 HA GLU A 42 43.787 -12.090 -4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 42 45.623 -11.780 -6.655 1.00 0.00 H new ATOM 0 HB3 GLU A 42 44.195 -12.795 -6.674 1.00 0.00 H new ATOM 0 HG2 GLU A 42 44.000 -9.903 -5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 42 43.981 -10.280 -7.457 1.00 0.00 H new ATOM 638 N LYS A 43 46.683 -13.537 -4.189 1.00 0.00 N ATOM 639 CA LYS A 43 47.353 -14.840 -3.924 1.00 0.00 C ATOM 640 C LYS A 43 46.543 -15.630 -2.896 1.00 0.00 C ATOM 641 O LYS A 43 46.042 -15.017 -1.969 1.00 0.00 O ATOM 642 CB LYS A 43 48.758 -14.587 -3.378 1.00 0.00 C ATOM 643 CG LYS A 43 49.657 -14.074 -4.504 1.00 0.00 C ATOM 644 CD LYS A 43 50.661 -13.065 -3.944 1.00 0.00 C ATOM 645 CE LYS A 43 49.980 -11.706 -3.770 1.00 0.00 C ATOM 646 NZ LYS A 43 50.774 -10.660 -4.472 1.00 0.00 N ATOM 647 OXT LYS A 43 46.440 -16.836 -3.053 1.00 0.00 O ATOM 0 H LYS A 43 47.294 -12.721 -4.160 1.00 0.00 H new ATOM 0 HA LYS A 43 47.419 -15.410 -4.851 1.00 0.00 H new ATOM 0 HB2 LYS A 43 48.719 -13.858 -2.568 1.00 0.00 H new ATOM 0 HB3 LYS A 43 49.169 -15.506 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 43 50.185 -14.907 -4.969 1.00 0.00 H new ATOM 0 HG3 LYS A 43 49.052 -13.607 -5.281 1.00 0.00 H new ATOM 0 HD2 LYS A 43 51.048 -13.415 -2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 43 51.513 -12.973 -4.617 1.00 0.00 H new ATOM 0 HE2 LYS A 43 48.968 -11.740 -4.172 1.00 0.00 H new ATOM 0 HE3 LYS A 43 49.894 -11.463 -2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 50.312 -9.736 -4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 51.732 -10.622 -4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 50.834 -10.891 -5.484 1.00 0.00 H new TER 661 LYS A 43