USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 159 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 SER H1 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -133:sc= -1.4 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -2.42! C(o=-3.9!,f=-2.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.902 1.073 2.066 1.00 0.00 N ATOM 2 CA SER A 1 3.536 -0.196 1.723 1.00 0.00 C ATOM 3 C SER A 1 3.057 -1.308 2.648 1.00 0.00 C ATOM 4 O SER A 1 2.425 -1.052 3.673 1.00 0.00 O ATOM 5 CB SER A 1 5.053 -0.068 1.850 1.00 0.00 C ATOM 6 OG SER A 1 5.423 -0.242 3.212 1.00 0.00 O ATOM 0 H3 SER A 1 3.243 1.816 1.423 1.00 0.00 H new ATOM 0 HA SER A 1 3.265 -0.444 0.697 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.547 -0.815 1.228 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.379 0.909 1.494 1.00 0.00 H new ATOM 0 HG SER A 1 6.396 -0.163 3.299 1.00 0.00 H new ATOM 12 N LEU A 2 3.386 -2.540 2.285 1.00 0.00 N ATOM 13 CA LEU A 2 3.016 -3.703 3.085 1.00 0.00 C ATOM 14 C LEU A 2 1.621 -3.553 3.689 1.00 0.00 C ATOM 15 O LEU A 2 1.474 -3.234 4.869 1.00 0.00 O ATOM 16 CB LEU A 2 4.046 -3.899 4.201 1.00 0.00 C ATOM 17 CG LEU A 2 5.300 -4.562 3.626 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.924 -3.658 2.558 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.304 -4.791 4.751 1.00 0.00 C ATOM 0 H LEU A 2 3.910 -2.762 1.439 1.00 0.00 H new ATOM 0 HA LEU A 2 3.001 -4.575 2.431 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.302 -2.938 4.648 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.626 -4.517 4.994 1.00 0.00 H new ATOM 0 HG LEU A 2 5.031 -5.515 3.171 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.816 -4.136 2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.205 -3.493 1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.196 -2.701 3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.200 -5.263 4.348 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.569 -3.835 5.202 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.861 -5.439 5.508 1.00 0.00 H new ATOM 31 N GLY A 3 0.605 -3.799 2.873 1.00 0.00 N ATOM 32 CA GLY A 3 -0.775 -3.705 3.331 1.00 0.00 C ATOM 33 C GLY A 3 -1.709 -4.478 2.405 1.00 0.00 C ATOM 34 O GLY A 3 -1.261 -5.125 1.459 1.00 0.00 O ATOM 0 H GLY A 3 0.709 -4.064 1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.854 -4.098 4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.079 -2.659 3.370 1.00 0.00 H new ATOM 38 N SER A 4 -3.011 -4.421 2.688 1.00 0.00 N ATOM 39 CA SER A 4 -4.009 -5.126 1.875 1.00 0.00 C ATOM 40 C SER A 4 -4.879 -4.137 1.098 1.00 0.00 C ATOM 41 O SER A 4 -5.462 -4.484 0.072 1.00 0.00 O ATOM 42 CB SER A 4 -4.899 -5.982 2.777 1.00 0.00 C ATOM 43 OG SER A 4 -4.089 -6.661 3.729 1.00 0.00 O ATOM 0 H SER A 4 -3.401 -3.896 3.471 1.00 0.00 H new ATOM 0 HA SER A 4 -3.482 -5.761 1.163 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.631 -5.355 3.286 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.458 -6.702 2.179 1.00 0.00 H new ATOM 0 HG SER A 4 -4.657 -7.209 4.310 1.00 0.00 H new ATOM 49 N SER A 5 -4.968 -2.911 1.603 1.00 0.00 N ATOM 50 CA SER A 5 -5.782 -1.884 0.959 1.00 0.00 C ATOM 51 C SER A 5 -5.418 -1.756 -0.531 1.00 0.00 C ATOM 52 O SER A 5 -4.254 -1.921 -0.899 1.00 0.00 O ATOM 53 CB SER A 5 -5.567 -0.544 1.678 1.00 0.00 C ATOM 54 OG SER A 5 -6.736 0.253 1.554 1.00 0.00 O ATOM 0 H SER A 5 -4.490 -2.605 2.451 1.00 0.00 H new ATOM 0 HA SER A 5 -6.832 -2.168 1.025 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.341 -0.716 2.730 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.711 -0.022 1.249 1.00 0.00 H new ATOM 0 HG SER A 5 -6.485 1.162 1.289 1.00 0.00 H new ATOM 60 N PRO A 6 -6.377 -1.471 -1.391 1.00 0.00 N ATOM 61 CA PRO A 6 -6.120 -1.329 -2.859 1.00 0.00 C ATOM 62 C PRO A 6 -5.282 -0.090 -3.174 1.00 0.00 C ATOM 63 O PRO A 6 -4.744 0.045 -4.273 1.00 0.00 O ATOM 64 CB PRO A 6 -7.528 -1.226 -3.472 1.00 0.00 C ATOM 65 CG PRO A 6 -8.387 -0.696 -2.372 1.00 0.00 C ATOM 66 CD PRO A 6 -7.803 -1.253 -1.073 1.00 0.00 C ATOM 0 HA PRO A 6 -5.546 -2.164 -3.260 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.536 -0.560 -4.335 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.881 -2.198 -3.816 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.383 0.394 -2.365 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.423 -1.010 -2.500 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.926 -0.553 -0.247 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.294 -2.181 -0.780 1.00 0.00 H new ATOM 74 N TYR A 7 -5.179 0.813 -2.202 1.00 0.00 N ATOM 75 CA TYR A 7 -4.408 2.040 -2.382 1.00 0.00 C ATOM 76 C TYR A 7 -2.952 1.802 -1.999 1.00 0.00 C ATOM 77 O TYR A 7 -2.651 0.896 -1.228 1.00 0.00 O ATOM 78 CB TYR A 7 -4.988 3.150 -1.505 1.00 0.00 C ATOM 79 CG TYR A 7 -6.408 3.433 -1.924 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.457 2.689 -1.375 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.677 4.439 -2.860 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.777 2.948 -1.762 1.00 0.00 C ATOM 83 CE2 TYR A 7 -7.997 4.699 -3.247 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.047 3.953 -2.698 1.00 0.00 C ATOM 85 OH TYR A 7 -10.349 4.209 -3.079 1.00 0.00 O ATOM 0 H TYR A 7 -5.617 0.719 -1.286 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.461 2.339 -3.429 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.960 2.852 -0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.384 4.053 -1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.249 1.914 -0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.867 5.014 -3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.587 2.373 -1.339 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.205 5.475 -3.969 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.361 4.937 -3.735 1.00 0.00 H new ATOM 95 N ASN A 8 -2.055 2.617 -2.548 1.00 0.00 N ATOM 96 CA ASN A 8 -0.623 2.491 -2.265 1.00 0.00 C ATOM 97 C ASN A 8 -0.203 3.508 -1.214 1.00 0.00 C ATOM 98 O ASN A 8 -0.831 4.555 -1.065 1.00 0.00 O ATOM 99 CB ASN A 8 0.184 2.719 -3.544 1.00 0.00 C ATOM 100 CG ASN A 8 -0.155 1.647 -4.574 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.525 0.462 -4.172 1.00 0.00 O flip ATOM 102 ND2 ASN A 8 -0.079 1.895 -5.777 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.292 3.372 -3.191 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.430 1.487 -1.888 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.034 3.707 -3.950 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.250 2.695 -3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.210 2.822 -6.089 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.305 1.174 -6.462 1.00 0.00 H new ATOM 109 N ASP A 9 0.861 3.194 -0.478 1.00 0.00 N ATOM 110 CA ASP A 9 1.349 4.094 0.564 1.00 0.00 C ATOM 111 C ASP A 9 2.348 5.091 -0.012 1.00 0.00 C ATOM 112 O ASP A 9 1.963 6.151 -0.506 1.00 0.00 O ATOM 113 CB ASP A 9 2.002 3.285 1.702 1.00 0.00 C ATOM 114 CG ASP A 9 2.671 2.027 1.162 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.970 1.922 -0.026 1.00 0.00 O ATOM 0 H ASP A 9 1.397 2.332 -0.582 1.00 0.00 H new ATOM 0 HA ASP A 9 0.501 4.648 0.966 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.740 3.902 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.247 3.012 2.439 1.00 0.00 H new ATOM 120 N ILE A 10 3.631 4.754 0.064 1.00 0.00 N ATOM 121 CA ILE A 10 4.683 5.637 -0.444 1.00 0.00 C ATOM 122 C ILE A 10 5.656 4.870 -1.329 1.00 0.00 C ATOM 123 O ILE A 10 6.317 5.456 -2.186 1.00 0.00 O ATOM 124 CB ILE A 10 5.448 6.241 0.732 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.501 7.110 1.564 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.601 7.102 0.208 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.181 7.489 2.880 1.00 0.00 C ATOM 0 H ILE A 10 3.970 3.882 0.470 1.00 0.00 H new ATOM 0 HA ILE A 10 4.217 6.424 -1.037 1.00 0.00 H new ATOM 0 HB ILE A 10 5.848 5.439 1.353 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.233 8.009 1.009 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.575 6.570 1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.145 7.532 1.049 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.276 6.484 -0.384 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.203 7.903 -0.414 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.507 8.108 3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.427 6.584 3.436 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.095 8.045 2.670 1.00 0.00 H new ATOM 139 N LEU A 11 5.752 3.560 -1.114 1.00 0.00 N ATOM 140 CA LEU A 11 6.671 2.740 -1.909 1.00 0.00 C ATOM 141 C LEU A 11 5.973 2.213 -3.159 1.00 0.00 C ATOM 142 O LEU A 11 6.601 1.585 -4.012 1.00 0.00 O ATOM 143 CB LEU A 11 7.187 1.557 -1.078 1.00 0.00 C ATOM 144 CG LEU A 11 8.243 2.025 -0.058 1.00 0.00 C ATOM 145 CD1 LEU A 11 9.558 2.412 -0.764 1.00 0.00 C ATOM 146 CD2 LEU A 11 7.705 3.227 0.729 1.00 0.00 C ATOM 0 H LEU A 11 5.218 3.049 -0.411 1.00 0.00 H new ATOM 0 HA LEU A 11 7.512 3.366 -2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.356 1.083 -0.556 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.620 0.805 -1.737 1.00 0.00 H new ATOM 0 HG LEU A 11 8.449 1.202 0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.287 2.739 -0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.950 1.549 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.368 3.222 -1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.454 3.555 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.482 4.042 0.041 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.796 2.939 1.257 1.00 0.00 H new ATOM 158 N GLY A 12 4.673 2.469 -3.263 1.00 0.00 N ATOM 159 CA GLY A 12 3.894 2.012 -4.412 1.00 0.00 C ATOM 160 C GLY A 12 3.197 0.699 -4.086 1.00 0.00 C ATOM 161 O GLY A 12 2.141 0.387 -4.637 1.00 0.00 O ATOM 0 H GLY A 12 4.136 2.989 -2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.156 2.767 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.547 1.881 -5.275 1.00 0.00 H new ATOM 165 N TYR A 13 3.786 -0.059 -3.168 1.00 0.00 N ATOM 166 CA TYR A 13 3.207 -1.329 -2.750 1.00 0.00 C ATOM 167 C TYR A 13 1.835 -1.061 -2.140 1.00 0.00 C ATOM 168 O TYR A 13 1.483 0.096 -1.913 1.00 0.00 O ATOM 169 CB TYR A 13 4.147 -1.999 -1.731 1.00 0.00 C ATOM 170 CG TYR A 13 5.223 -2.780 -2.453 1.00 0.00 C ATOM 171 CD1 TYR A 13 4.984 -4.099 -2.859 1.00 0.00 C ATOM 172 CD2 TYR A 13 6.458 -2.181 -2.717 1.00 0.00 C ATOM 173 CE1 TYR A 13 5.983 -4.817 -3.528 1.00 0.00 C ATOM 174 CE2 TYR A 13 7.457 -2.898 -3.385 1.00 0.00 C ATOM 175 CZ TYR A 13 7.219 -4.216 -3.791 1.00 0.00 C ATOM 176 OH TYR A 13 8.204 -4.923 -4.450 1.00 0.00 O ATOM 0 H TYR A 13 4.660 0.183 -2.701 1.00 0.00 H new ATOM 0 HA TYR A 13 3.088 -2.001 -3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.602 -1.242 -1.092 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.578 -2.664 -1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.030 -4.562 -2.656 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.642 -1.163 -2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.800 -5.834 -3.841 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.411 -2.434 -3.587 1.00 0.00 H new ATOM 0 HH TYR A 13 8.999 -4.359 -4.553 1.00 0.00 H new ATOM 186 N PRO A 14 1.040 -2.072 -1.895 1.00 0.00 N ATOM 187 CA PRO A 14 -0.325 -1.869 -1.329 1.00 0.00 C ATOM 188 C PRO A 14 -0.281 -1.229 0.056 1.00 0.00 C ATOM 189 O PRO A 14 0.625 -1.491 0.848 1.00 0.00 O ATOM 190 CB PRO A 14 -0.919 -3.289 -1.312 1.00 0.00 C ATOM 191 CG PRO A 14 -0.082 -4.053 -2.286 1.00 0.00 C ATOM 192 CD PRO A 14 1.312 -3.507 -2.103 1.00 0.00 C ATOM 0 HA PRO A 14 -0.930 -1.176 -1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.870 -3.728 -0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.968 -3.285 -1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.118 -5.124 -2.084 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.433 -3.909 -3.308 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.820 -3.956 -1.250 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.940 -3.683 -2.977 1.00 0.00 H new ATOM 200 N ALA A 15 -1.260 -0.370 0.328 1.00 0.00 N ATOM 201 CA ALA A 15 -1.334 0.334 1.604 1.00 0.00 C ATOM 202 C ALA A 15 -2.140 -0.470 2.617 1.00 0.00 C ATOM 203 O ALA A 15 -2.996 -1.276 2.252 1.00 0.00 O ATOM 204 CB ALA A 15 -1.977 1.711 1.395 1.00 0.00 C ATOM 0 H ALA A 15 -2.015 -0.145 -0.320 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.324 0.461 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.032 2.236 2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.375 2.291 0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.982 1.586 0.992 1.00 0.00 H new ATOM 210 N LEU A 16 -1.845 -0.248 3.896 1.00 0.00 N ATOM 211 CA LEU A 16 -2.522 -0.953 4.985 1.00 0.00 C ATOM 212 C LEU A 16 -3.547 -0.041 5.653 1.00 0.00 C ATOM 213 O LEU A 16 -3.472 0.225 6.852 1.00 0.00 O ATOM 214 CB LEU A 16 -1.500 -1.426 6.033 1.00 0.00 C ATOM 215 CG LEU A 16 -0.625 -0.243 6.518 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.224 -0.458 7.982 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.651 -0.141 5.665 1.00 0.00 C ATOM 0 H LEU A 16 -1.138 0.418 4.206 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.033 -1.819 4.564 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.021 -1.871 6.881 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.866 -2.202 5.605 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.203 0.676 6.422 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.391 0.377 8.317 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.120 -0.519 8.599 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.343 -1.385 8.072 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.257 0.694 6.016 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.222 -1.066 5.752 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.379 0.021 4.622 1.00 0.00 H new ATOM 229 N ILE A 17 -4.500 0.431 4.860 1.00 0.00 N ATOM 230 CA ILE A 17 -5.546 1.317 5.361 1.00 0.00 C ATOM 231 C ILE A 17 -6.736 0.504 5.872 1.00 0.00 C ATOM 232 O ILE A 17 -7.324 0.833 6.902 1.00 0.00 O ATOM 233 CB ILE A 17 -5.995 2.252 4.235 1.00 0.00 C ATOM 234 CG1 ILE A 17 -4.850 3.206 3.884 1.00 0.00 C ATOM 235 CG2 ILE A 17 -7.213 3.059 4.679 1.00 0.00 C ATOM 236 CD1 ILE A 17 -5.179 3.944 2.586 1.00 0.00 C ATOM 0 H ILE A 17 -4.571 0.216 3.866 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.151 1.905 6.190 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.262 1.659 3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.698 3.921 4.692 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.920 2.649 3.772 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.525 3.721 3.871 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.029 2.380 4.927 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.956 3.653 5.556 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.364 4.623 2.337 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.309 3.222 1.780 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.099 4.514 2.715 1.00 0.00 H new ATOM 248 N VAL A 18 -7.082 -0.560 5.151 1.00 0.00 N ATOM 249 CA VAL A 18 -8.201 -1.417 5.547 1.00 0.00 C ATOM 250 C VAL A 18 -7.721 -2.520 6.484 1.00 0.00 C ATOM 251 O VAL A 18 -8.310 -3.599 6.542 1.00 0.00 O ATOM 252 CB VAL A 18 -8.843 -2.049 4.309 1.00 0.00 C ATOM 253 CG1 VAL A 18 -9.338 -0.947 3.367 1.00 0.00 C ATOM 254 CG2 VAL A 18 -7.809 -2.916 3.588 1.00 0.00 C ATOM 0 H VAL A 18 -6.609 -0.849 4.295 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.937 -0.803 6.065 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.688 -2.668 4.613 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.795 -1.399 2.486 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.075 -0.332 3.883 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.497 -0.325 3.061 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.264 -3.367 2.706 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.964 -2.298 3.285 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.461 -3.702 4.259 1.00 0.00 H new ATOM 264 N ILE A 19 -6.643 -2.242 7.215 1.00 0.00 N ATOM 265 CA ILE A 19 -6.083 -3.218 8.147 1.00 0.00 C ATOM 266 C ILE A 19 -6.728 -3.079 9.523 1.00 0.00 C ATOM 267 O ILE A 19 -6.607 -3.966 10.368 1.00 0.00 O ATOM 268 CB ILE A 19 -4.571 -3.009 8.270 1.00 0.00 C ATOM 269 CG1 ILE A 19 -3.965 -4.139 9.108 1.00 0.00 C ATOM 270 CG2 ILE A 19 -4.292 -1.667 8.950 1.00 0.00 C ATOM 271 CD1 ILE A 19 -2.440 -4.096 8.996 1.00 0.00 C ATOM 0 H ILE A 19 -6.142 -1.354 7.180 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.286 -4.218 7.763 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.124 -3.012 7.276 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.267 -4.035 10.150 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.339 -5.103 8.762 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.215 -1.520 9.037 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.722 -0.861 8.355 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.740 -1.663 9.944 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.009 -4.900 9.592 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.148 -4.221 7.953 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.075 -3.137 9.363 1.00 0.00 H new ATOM 283 N TYR A 20 -7.412 -1.961 9.739 1.00 0.00 N ATOM 284 CA TYR A 20 -8.072 -1.718 11.017 1.00 0.00 C ATOM 285 C TYR A 20 -7.095 -1.939 12.172 1.00 0.00 C ATOM 286 O TYR A 20 -7.149 -2.962 12.854 1.00 0.00 O ATOM 287 CB TYR A 20 -9.277 -2.660 11.171 1.00 0.00 C ATOM 288 CG TYR A 20 -10.451 -2.124 10.379 1.00 0.00 C ATOM 289 CD1 TYR A 20 -11.047 -0.914 10.753 1.00 0.00 C ATOM 290 CD2 TYR A 20 -10.942 -2.833 9.276 1.00 0.00 C ATOM 291 CE1 TYR A 20 -12.133 -0.412 10.025 1.00 0.00 C ATOM 292 CE2 TYR A 20 -12.028 -2.333 8.548 1.00 0.00 C ATOM 293 CZ TYR A 20 -12.623 -1.122 8.923 1.00 0.00 C ATOM 294 OH TYR A 20 -13.694 -0.629 8.205 1.00 0.00 O ATOM 0 H TYR A 20 -7.524 -1.215 9.053 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.416 -0.684 11.040 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.016 -3.659 10.821 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -9.547 -2.751 12.223 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.669 -0.367 11.604 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.482 -3.767 8.987 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.592 0.522 10.314 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.407 -2.881 7.698 1.00 0.00 H new ATOM 0 HH TYR A 20 -13.907 -1.243 7.472 1.00 0.00 H new ATOM 304 N PRO A 21 -6.211 -1.002 12.401 1.00 0.00 N ATOM 305 CA PRO A 21 -5.205 -1.096 13.499 1.00 0.00 C ATOM 306 C PRO A 21 -5.830 -1.554 14.816 1.00 0.00 C ATOM 307 O PRO A 21 -6.542 -0.766 15.418 1.00 0.00 O ATOM 308 CB PRO A 21 -4.667 0.336 13.601 1.00 0.00 C ATOM 309 CG PRO A 21 -4.799 0.883 12.218 1.00 0.00 C ATOM 310 CD PRO A 21 -6.070 0.253 11.638 1.00 0.00 C ATOM 0 HA PRO A 21 -4.430 -1.834 13.295 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.239 0.925 14.317 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.630 0.348 13.935 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.874 1.970 12.233 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.927 0.632 11.614 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.936 0.902 11.769 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.973 0.064 10.569 1.00 0.00 H new TER 318 PRO A 21