USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 GLY H1 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -97:sc= -0.575 (180deg=-2.17) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.761 3.197 -1.906 1.00 0.00 N ATOM 2 CA GLY A 1 3.085 3.771 -2.068 1.00 0.00 C ATOM 3 C GLY A 1 4.097 2.768 -2.591 1.00 0.00 C ATOM 4 O GLY A 1 4.912 3.092 -3.454 1.00 0.00 O ATOM 0 H2 GLY A 1 1.182 3.418 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.029 4.616 -2.754 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.428 4.161 -1.109 1.00 0.00 H new ATOM 8 N LEU A 2 4.045 1.546 -2.066 1.00 0.00 N ATOM 9 CA LEU A 2 4.965 0.493 -2.485 1.00 0.00 C ATOM 10 C LEU A 2 4.195 -0.744 -2.946 1.00 0.00 C ATOM 11 O LEU A 2 3.391 -1.292 -2.194 1.00 0.00 O ATOM 12 CB LEU A 2 5.903 0.121 -1.335 1.00 0.00 C ATOM 13 CG LEU A 2 6.783 1.263 -0.821 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.928 1.184 0.692 1.00 0.00 C ATOM 15 CD2 LEU A 2 8.149 1.226 -1.489 1.00 0.00 C ATOM 0 H LEU A 2 3.376 1.261 -1.351 1.00 0.00 H new ATOM 0 HA LEU A 2 5.556 0.868 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.305 -0.257 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.547 -0.695 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 2 6.302 2.208 -1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.557 2.003 1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.945 1.258 1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.387 0.233 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.761 2.045 -1.111 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.637 0.277 -1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.030 1.330 -2.567 1.00 0.00 H new ATOM 27 N PRO A 3 4.431 -1.201 -4.193 1.00 0.00 N ATOM 28 CA PRO A 3 3.752 -2.375 -4.751 1.00 0.00 C ATOM 29 C PRO A 3 3.616 -3.518 -3.748 1.00 0.00 C ATOM 30 O PRO A 3 2.652 -4.282 -3.793 1.00 0.00 O ATOM 31 CB PRO A 3 4.665 -2.781 -5.904 1.00 0.00 C ATOM 32 CG PRO A 3 5.269 -1.501 -6.371 1.00 0.00 C ATOM 33 CD PRO A 3 5.376 -0.607 -5.161 1.00 0.00 C ATOM 0 HA PRO A 3 2.728 -2.149 -5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.430 -3.484 -5.575 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.104 -3.269 -6.701 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.250 -1.674 -6.812 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.650 -1.039 -7.140 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.392 -0.589 -4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.108 0.422 -5.400 1.00 0.00 H new ATOM 41 N ILE A 4 4.585 -3.629 -2.850 1.00 0.00 N ATOM 42 CA ILE A 4 4.568 -4.679 -1.840 1.00 0.00 C ATOM 43 C ILE A 4 3.893 -4.196 -0.560 1.00 0.00 C ATOM 44 O ILE A 4 3.932 -3.010 -0.236 1.00 0.00 O ATOM 45 CB ILE A 4 5.993 -5.166 -1.511 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.828 -4.023 -0.929 1.00 0.00 C ATOM 47 CG2 ILE A 4 6.658 -5.735 -2.754 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.715 -4.449 0.221 1.00 0.00 C ATOM 0 H ILE A 4 5.391 -3.006 -2.800 1.00 0.00 H new ATOM 0 HA ILE A 4 3.999 -5.511 -2.254 1.00 0.00 H new ATOM 0 HB ILE A 4 5.926 -5.957 -0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.448 -3.598 -1.718 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.160 -3.232 -0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.664 -6.075 -2.506 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.073 -6.576 -3.127 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.715 -4.963 -3.522 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.278 -3.589 0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.099 -4.847 1.028 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.408 -5.219 -0.120 1.00 0.00 H new ATOM 60 N GLY A 5 3.280 -5.124 0.167 1.00 0.00 N ATOM 61 CA GLY A 5 2.610 -4.770 1.405 1.00 0.00 C ATOM 62 C GLY A 5 1.350 -5.578 1.645 1.00 0.00 C ATOM 63 O GLY A 5 1.417 -6.760 1.979 1.00 0.00 O ATOM 0 H GLY A 5 3.235 -6.113 -0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.296 -4.919 2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.358 -3.710 1.386 1.00 0.00 H new ATOM 67 N TRP A 6 0.198 -4.935 1.481 1.00 0.00 N ATOM 68 CA TRP A 6 -1.086 -5.598 1.690 1.00 0.00 C ATOM 69 C TRP A 6 -1.981 -5.465 0.460 1.00 0.00 C ATOM 70 O TRP A 6 -2.317 -6.458 -0.183 1.00 0.00 O ATOM 71 CB TRP A 6 -1.792 -5.007 2.912 1.00 0.00 C ATOM 72 CG TRP A 6 -2.987 -5.795 3.351 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.289 -5.566 3.009 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.993 -6.934 4.220 1.00 0.00 C ATOM 75 NE1 TRP A 6 -5.105 -6.496 3.608 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.332 -7.347 4.357 1.00 0.00 C ATOM 77 CE3 TRP A 6 -1.997 -7.648 4.893 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -4.699 -8.440 5.140 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -2.363 -8.732 5.668 1.00 0.00 C ATOM 80 CH2 TRP A 6 -3.703 -9.120 5.786 1.00 0.00 C ATOM 0 H TRP A 6 0.127 -3.956 1.204 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.894 -6.657 1.861 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.083 -4.947 3.738 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.103 -3.987 2.684 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.628 -4.770 2.362 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.119 -6.545 3.511 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.960 -7.358 4.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.732 -8.739 5.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.601 -9.290 6.192 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.955 -9.973 6.399 1.00 0.00 H new ATOM 91 N TRP A 7 -2.367 -4.233 0.143 1.00 0.00 N ATOM 92 CA TRP A 7 -3.229 -3.975 -1.006 1.00 0.00 C ATOM 93 C TRP A 7 -2.855 -2.666 -1.689 1.00 0.00 C ATOM 94 O TRP A 7 -1.925 -1.977 -1.275 1.00 0.00 O ATOM 95 CB TRP A 7 -4.696 -3.943 -0.573 1.00 0.00 C ATOM 96 CG TRP A 7 -5.450 -5.184 -0.942 1.00 0.00 C ATOM 97 CD1 TRP A 7 -5.246 -6.442 -0.453 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.531 -5.285 -1.876 1.00 0.00 C ATOM 99 NE1 TRP A 7 -6.133 -7.321 -1.029 1.00 0.00 N ATOM 100 CE2 TRP A 7 -6.932 -6.634 -1.906 1.00 0.00 C ATOM 101 CE3 TRP A 7 -7.197 -4.365 -2.692 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -7.970 -7.084 -2.718 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -8.227 -4.814 -3.497 1.00 0.00 C ATOM 104 CH2 TRP A 7 -8.604 -6.163 -3.506 1.00 0.00 C ATOM 0 H TRP A 7 -2.097 -3.399 0.664 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.088 -4.785 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.746 -3.803 0.507 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.183 -3.081 -1.029 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.498 -6.708 0.279 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.188 -8.321 -0.835 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.912 -3.323 -2.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.264 -8.123 -2.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.750 -4.113 -4.130 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.412 -6.482 -4.148 1.00 0.00 H new ATOM 115 N ILE A 8 -3.583 -2.342 -2.746 1.00 0.00 N ATOM 116 CA ILE A 8 -3.336 -1.123 -3.510 1.00 0.00 C ATOM 117 C ILE A 8 -3.362 0.120 -2.626 1.00 0.00 C ATOM 118 O ILE A 8 -3.944 0.120 -1.542 1.00 0.00 O ATOM 119 CB ILE A 8 -4.364 -0.951 -4.643 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.553 -2.268 -5.400 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.927 0.156 -5.592 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.832 -2.993 -5.043 1.00 0.00 C ATOM 0 H ILE A 8 -4.355 -2.908 -3.098 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.339 -1.230 -3.938 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.321 -0.669 -4.203 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.546 -2.066 -6.471 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.705 -2.921 -5.194 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.664 0.265 -6.387 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.844 1.094 -5.043 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.960 -0.098 -6.026 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.899 -3.917 -5.617 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.833 -3.227 -3.978 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.687 -2.358 -5.276 1.00 0.00 H new ATOM 134 N GLU A 9 -2.724 1.182 -3.111 1.00 0.00 N ATOM 135 CA GLU A 9 -2.661 2.448 -2.391 1.00 0.00 C ATOM 136 C GLU A 9 -3.683 3.432 -2.944 1.00 0.00 C ATOM 137 O GLU A 9 -4.420 3.120 -3.880 1.00 0.00 O ATOM 138 CB GLU A 9 -1.253 3.047 -2.494 1.00 0.00 C ATOM 139 CG GLU A 9 -0.540 3.171 -1.158 1.00 0.00 C ATOM 140 CD GLU A 9 0.803 3.868 -1.273 1.00 0.00 C ATOM 141 OE1 GLU A 9 0.975 4.990 -0.797 1.00 0.00 O ATOM 0 H GLU A 9 -2.239 1.189 -4.009 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.892 2.257 -1.343 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.652 2.427 -3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.321 4.034 -2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.173 3.723 -0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.394 2.177 -0.735 1.00 0.00 H new ATOM 148 N ARG A 10 -3.715 4.620 -2.361 1.00 0.00 N ATOM 149 CA ARG A 10 -4.643 5.657 -2.795 1.00 0.00 C ATOM 150 C ARG A 10 -4.022 6.513 -3.898 1.00 0.00 C ATOM 151 O ARG A 10 -4.627 6.707 -4.952 1.00 0.00 O ATOM 152 CB ARG A 10 -5.050 6.540 -1.613 1.00 0.00 C ATOM 153 CG ARG A 10 -6.363 6.127 -0.968 1.00 0.00 C ATOM 154 CD ARG A 10 -7.557 6.619 -1.770 1.00 0.00 C ATOM 155 NE ARG A 10 -7.731 5.871 -3.013 1.00 0.00 N ATOM 156 CZ ARG A 10 -8.111 4.596 -3.065 1.00 0.00 C ATOM 157 NH1 ARG A 10 -8.358 3.925 -1.947 1.00 0.00 N ATOM 158 NH2 ARG A 10 -8.243 3.991 -4.237 1.00 0.00 N ATOM 0 H ARG A 10 -3.110 4.892 -1.586 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.533 5.170 -3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.261 6.512 -0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.131 7.573 -1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.402 5.041 -0.884 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.414 6.527 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.460 6.532 -1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.428 7.677 -1.999 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.551 6.354 -3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.257 4.386 -1.043 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.649 2.948 -1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.053 4.502 -5.099 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.534 3.014 -4.277 1.00 0.00 H new ATOM 172 N PRO A 11 -2.803 7.037 -3.679 1.00 0.00 N ATOM 173 CA PRO A 11 -2.119 7.866 -4.670 1.00 0.00 C ATOM 174 C PRO A 11 -1.447 7.033 -5.754 1.00 0.00 C ATOM 175 O PRO A 11 -1.540 7.349 -6.940 1.00 0.00 O ATOM 176 CB PRO A 11 -1.079 8.609 -3.837 1.00 0.00 C ATOM 177 CG PRO A 11 -0.748 7.673 -2.725 1.00 0.00 C ATOM 178 CD PRO A 11 -1.994 6.866 -2.455 1.00 0.00 C ATOM 0 HA PRO A 11 -2.805 8.522 -5.206 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.196 8.850 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.475 9.551 -3.457 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.083 7.023 -3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.442 8.222 -1.835 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.759 5.817 -2.275 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.522 7.230 -1.574 1.00 0.00 H new ATOM 186 N SER A 12 -0.771 5.968 -5.338 1.00 0.00 N ATOM 187 CA SER A 12 -0.081 5.084 -6.274 1.00 0.00 C ATOM 188 C SER A 12 0.585 3.919 -5.546 1.00 0.00 C ATOM 189 O SER A 12 0.962 4.034 -4.380 1.00 0.00 O ATOM 190 CB SER A 12 0.969 5.867 -7.065 1.00 0.00 C ATOM 191 OG SER A 12 2.162 6.021 -6.316 1.00 0.00 O ATOM 0 H SER A 12 -0.685 5.695 -4.359 1.00 0.00 H new ATOM 0 HA SER A 12 -0.824 4.679 -6.961 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.187 5.349 -7.999 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.573 6.847 -7.330 1.00 0.00 H new ATOM 0 HG SER A 12 2.817 6.523 -6.844 1.00 0.00 H new ATOM 197 N GLY A 13 0.731 2.796 -6.247 1.00 0.00 N ATOM 198 CA GLY A 13 1.357 1.625 -5.660 1.00 0.00 C ATOM 199 C GLY A 13 0.452 0.901 -4.682 1.00 0.00 C ATOM 200 O GLY A 13 -0.773 0.972 -4.788 1.00 0.00 O ATOM 0 H GLY A 13 0.426 2.678 -7.213 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.649 0.938 -6.455 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.271 1.926 -5.148 1.00 0.00 H new ATOM 204 N TRP A 14 1.058 0.202 -3.724 1.00 0.00 N ATOM 205 CA TRP A 14 0.308 -0.540 -2.713 1.00 0.00 C ATOM 206 C TRP A 14 0.655 -0.029 -1.314 1.00 0.00 C ATOM 207 O TRP A 14 1.575 0.772 -1.154 1.00 0.00 O ATOM 208 CB TRP A 14 0.616 -2.036 -2.811 1.00 0.00 C ATOM 209 CG TRP A 14 -0.148 -2.755 -3.885 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.596 -2.241 -5.068 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.545 -4.131 -3.872 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.251 -3.210 -5.787 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.230 -4.380 -5.075 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.385 -5.175 -2.958 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.756 -5.632 -5.386 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.907 -6.417 -3.269 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.585 -6.636 -4.475 1.00 0.00 C ATOM 0 H TRP A 14 2.071 0.134 -3.627 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.756 -0.387 -2.893 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.683 -2.164 -2.993 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.398 -2.504 -1.851 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.455 -1.220 -5.391 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.683 -3.080 -6.702 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.137 -5.015 -2.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.280 -5.803 -6.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.790 -7.232 -2.570 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.980 -7.618 -4.689 1.00 0.00 H new ATOM 228 N TYR A 15 -0.076 -0.496 -0.304 1.00 0.00 N ATOM 229 CA TYR A 15 0.175 -0.075 1.072 1.00 0.00 C ATOM 230 C TYR A 15 0.307 -1.277 2.006 1.00 0.00 C ATOM 231 O TYR A 15 -0.115 -2.383 1.671 1.00 0.00 O ATOM 232 CB TYR A 15 -0.932 0.876 1.559 1.00 0.00 C ATOM 233 CG TYR A 15 -2.160 0.193 2.134 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.589 -1.043 1.664 1.00 0.00 C ATOM 235 CD2 TYR A 15 -2.893 0.795 3.149 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.711 -1.656 2.187 1.00 0.00 C ATOM 237 CE2 TYR A 15 -4.015 0.187 3.679 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.419 -1.038 3.195 1.00 0.00 C ATOM 239 OH TYR A 15 -5.536 -1.647 3.720 1.00 0.00 O ATOM 0 H TYR A 15 -0.842 -1.161 -0.411 1.00 0.00 H new ATOM 0 HA TYR A 15 1.123 0.463 1.089 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.514 1.537 2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.242 1.505 0.725 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.035 -1.532 0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.580 1.756 3.531 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.032 -2.615 1.808 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.572 0.669 4.468 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.918 -1.080 4.422 1.00 0.00 H new ATOM 249 N PHE A 16 0.892 -1.048 3.176 1.00 0.00 N ATOM 250 CA PHE A 16 1.080 -2.108 4.159 1.00 0.00 C ATOM 251 C PHE A 16 -0.119 -2.194 5.100 1.00 0.00 C ATOM 252 O PHE A 16 -0.915 -1.259 5.190 1.00 0.00 O ATOM 253 CB PHE A 16 2.358 -1.861 4.962 1.00 0.00 C ATOM 254 CG PHE A 16 3.602 -2.351 4.277 1.00 0.00 C ATOM 255 CD1 PHE A 16 3.970 -3.686 4.351 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.402 -1.477 3.559 1.00 0.00 C ATOM 257 CE1 PHE A 16 5.115 -4.138 3.721 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.547 -1.925 2.927 1.00 0.00 C ATOM 259 CZ PHE A 16 5.903 -3.257 3.009 1.00 0.00 C ATOM 0 H PHE A 16 1.245 -0.136 3.467 1.00 0.00 H new ATOM 0 HA PHE A 16 1.170 -3.055 3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.456 -0.793 5.154 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.269 -2.352 5.931 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.356 -4.380 4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.128 -0.434 3.492 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.392 -5.180 3.786 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.162 -1.234 2.370 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.797 -3.609 2.516 1.00 0.00 H new ATOM 269 N PRO A 17 -0.270 -3.324 5.815 1.00 0.00 N ATOM 270 CA PRO A 17 -1.383 -3.522 6.748 1.00 0.00 C ATOM 271 C PRO A 17 -1.248 -2.659 7.999 1.00 0.00 C ATOM 272 O PRO A 17 -0.996 -3.166 9.092 1.00 0.00 O ATOM 273 CB PRO A 17 -1.284 -5.007 7.106 1.00 0.00 C ATOM 274 CG PRO A 17 0.150 -5.352 6.907 1.00 0.00 C ATOM 275 CD PRO A 17 0.631 -4.493 5.768 1.00 0.00 C ATOM 0 HA PRO A 17 -2.340 -3.239 6.310 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.595 -5.187 8.135 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.928 -5.611 6.468 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.727 -5.159 7.812 1.00 0.00 H new ATOM 0 HG3 PRO A 17 0.268 -6.410 6.674 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.673 -4.202 5.897 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.562 -5.015 4.814 1.00 0.00 H new ATOM 283 N ILE A 18 -1.419 -1.353 7.830 1.00 0.00 N ATOM 284 CA ILE A 18 -1.319 -0.418 8.944 1.00 0.00 C ATOM 285 C ILE A 18 -2.641 -0.322 9.700 1.00 0.00 C ATOM 286 CB ILE A 18 -0.906 0.989 8.463 1.00 0.00 C ATOM 287 CG1 ILE A 18 -0.703 1.924 9.655 1.00 0.00 C ATOM 288 CG2 ILE A 18 -1.952 1.554 7.510 1.00 0.00 C ATOM 289 CD1 ILE A 18 -0.005 3.217 9.296 1.00 0.00 C ATOM 0 H ILE A 18 -1.628 -0.917 6.932 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.549 -0.802 9.613 1.00 0.00 H new ATOM 0 HB ILE A 18 0.039 0.907 7.927 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.673 2.154 10.095 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.122 1.406 10.418 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.645 2.547 7.180 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.048 0.898 6.645 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.912 1.622 8.022 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.105 3.831 10.190 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.980 2.997 8.883 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.596 3.756 8.556 1.00 0.00 H new TER 301 ILE A 18