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 H2 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -92:sc= -1.02 (180deg=-2.93) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 0:sc= -1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.903 3.240 -1.915 1.00 0.00 N ATOM 2 CA GLY A 1 3.221 3.787 -2.183 1.00 0.00 C ATOM 3 C GLY A 1 4.061 2.875 -3.059 1.00 0.00 C ATOM 4 O GLY A 1 4.524 3.282 -4.125 1.00 0.00 O ATOM 0 H3 GLY A 1 1.232 3.584 -2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.116 4.757 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.739 3.957 -1.239 1.00 0.00 H new ATOM 8 N LEU A 2 4.254 1.639 -2.610 1.00 0.00 N ATOM 9 CA LEU A 2 5.039 0.665 -3.363 1.00 0.00 C ATOM 10 C LEU A 2 4.244 -0.624 -3.565 1.00 0.00 C ATOM 11 O LEU A 2 3.593 -1.108 -2.640 1.00 0.00 O ATOM 12 CB LEU A 2 6.360 0.367 -2.646 1.00 0.00 C ATOM 13 CG LEU A 2 6.271 0.264 -1.121 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.501 -0.437 -0.563 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.115 1.645 -0.500 1.00 0.00 C ATOM 0 H LEU A 2 3.878 1.288 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 2 5.264 1.091 -4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.761 -0.570 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.076 1.149 -2.899 1.00 0.00 H new ATOM 0 HG LEU A 2 5.392 -0.327 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.422 -0.502 0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.569 -1.441 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.394 0.129 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.053 1.552 0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.975 2.261 -0.763 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.205 2.112 -0.876 1.00 0.00 H new ATOM 27 N PRO A 3 4.276 -1.193 -4.787 1.00 0.00 N ATOM 28 CA PRO A 3 3.546 -2.423 -5.116 1.00 0.00 C ATOM 29 C PRO A 3 3.618 -3.484 -4.023 1.00 0.00 C ATOM 30 O PRO A 3 2.709 -4.302 -3.884 1.00 0.00 O ATOM 31 CB PRO A 3 4.249 -2.907 -6.380 1.00 0.00 C ATOM 32 CG PRO A 3 4.704 -1.656 -7.052 1.00 0.00 C ATOM 33 CD PRO A 3 5.023 -0.675 -5.951 1.00 0.00 C ATOM 0 HA PRO A 3 2.479 -2.237 -5.235 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.090 -3.559 -6.143 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.573 -3.477 -7.017 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.581 -1.844 -7.671 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.928 -1.264 -7.709 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.094 -0.632 -5.752 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.707 0.335 -6.212 1.00 0.00 H new ATOM 41 N ILE A 4 4.696 -3.471 -3.249 1.00 0.00 N ATOM 42 CA ILE A 4 4.863 -4.442 -2.176 1.00 0.00 C ATOM 43 C ILE A 4 4.054 -4.039 -0.948 1.00 0.00 C ATOM 44 O ILE A 4 3.863 -2.854 -0.677 1.00 0.00 O ATOM 45 CB ILE A 4 6.343 -4.607 -1.782 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.906 -3.294 -1.237 1.00 0.00 C ATOM 47 CG2 ILE A 4 7.158 -5.079 -2.977 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.866 -3.484 -0.083 1.00 0.00 C ATOM 0 H ILE A 4 5.462 -2.804 -3.343 1.00 0.00 H new ATOM 0 HA ILE A 4 4.497 -5.397 -2.552 1.00 0.00 H new ATOM 0 HB ILE A 4 6.408 -5.359 -0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.417 -2.765 -2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.081 -2.660 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.202 -5.191 -2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.773 -6.038 -3.324 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.084 -4.346 -3.780 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.227 -2.512 0.254 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.353 -3.985 0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.710 -4.091 -0.408 1.00 0.00 H new ATOM 60 N GLY A 5 3.579 -5.035 -0.209 1.00 0.00 N ATOM 61 CA GLY A 5 2.793 -4.766 0.981 1.00 0.00 C ATOM 62 C GLY A 5 1.641 -5.739 1.151 1.00 0.00 C ATOM 63 O GLY A 5 1.829 -6.953 1.065 1.00 0.00 O ATOM 0 H GLY A 5 3.724 -6.024 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.439 -4.816 1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.401 -3.750 0.931 1.00 0.00 H new ATOM 67 N TRP A 6 0.448 -5.208 1.400 1.00 0.00 N ATOM 68 CA TRP A 6 -0.734 -6.041 1.590 1.00 0.00 C ATOM 69 C TRP A 6 -1.762 -5.817 0.482 1.00 0.00 C ATOM 70 O TRP A 6 -2.275 -6.774 -0.099 1.00 0.00 O ATOM 71 CB TRP A 6 -1.372 -5.751 2.950 1.00 0.00 C ATOM 72 CG TRP A 6 -2.394 -6.769 3.358 1.00 0.00 C ATOM 73 CD1 TRP A 6 -3.743 -6.702 3.155 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.150 -8.004 4.041 1.00 0.00 C ATOM 75 NE1 TRP A 6 -4.353 -7.821 3.669 1.00 0.00 N ATOM 76 CE2 TRP A 6 -3.397 -8.635 4.219 1.00 0.00 C ATOM 77 CE3 TRP A 6 -1.001 -8.638 4.519 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -3.523 -9.869 4.852 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -1.127 -9.862 5.150 1.00 0.00 C ATOM 80 CH2 TRP A 6 -2.381 -10.466 5.311 1.00 0.00 C ATOM 0 H TRP A 6 0.274 -4.206 1.475 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.413 -7.082 1.552 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.590 -5.708 3.708 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.841 -4.768 2.920 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.255 -5.889 2.663 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.354 -8.014 3.645 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.030 -8.180 4.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.488 -10.338 4.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.245 -10.360 5.525 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.447 -11.423 5.808 1.00 0.00 H new ATOM 91 N TRP A 7 -2.064 -4.553 0.197 1.00 0.00 N ATOM 92 CA TRP A 7 -3.037 -4.217 -0.838 1.00 0.00 C ATOM 93 C TRP A 7 -2.653 -2.929 -1.551 1.00 0.00 C ATOM 94 O TRP A 7 -1.650 -2.300 -1.224 1.00 0.00 O ATOM 95 CB TRP A 7 -4.434 -4.081 -0.224 1.00 0.00 C ATOM 96 CG TRP A 7 -5.455 -4.973 -0.861 1.00 0.00 C ATOM 97 CD1 TRP A 7 -5.231 -6.172 -1.474 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.865 -4.735 -0.947 1.00 0.00 C ATOM 99 NE1 TRP A 7 -6.414 -6.695 -1.936 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.432 -5.832 -1.625 1.00 0.00 C ATOM 101 CE3 TRP A 7 -7.702 -3.702 -0.516 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -8.798 -5.922 -1.880 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -9.058 -3.794 -0.771 1.00 0.00 C ATOM 104 CH2 TRP A 7 -9.594 -4.898 -1.447 1.00 0.00 C ATOM 0 H TRP A 7 -1.651 -3.747 0.666 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.045 -5.023 -1.571 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.378 -4.308 0.841 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.762 -3.045 -0.312 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.264 -6.641 -1.580 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.518 -7.581 -2.430 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.297 -2.848 0.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.214 -6.771 -2.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.715 -3.002 -0.444 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.658 -4.941 -1.630 1.00 0.00 H new ATOM 115 N ILE A 8 -3.457 -2.550 -2.532 1.00 0.00 N ATOM 116 CA ILE A 8 -3.207 -1.338 -3.306 1.00 0.00 C ATOM 117 C ILE A 8 -3.166 -0.102 -2.412 1.00 0.00 C ATOM 118 O ILE A 8 -3.698 -0.103 -1.303 1.00 0.00 O ATOM 119 CB ILE A 8 -4.272 -1.133 -4.400 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.531 -2.443 -5.152 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.836 -0.040 -5.363 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.980 -2.877 -5.126 1.00 0.00 C ATOM 0 H ILE A 8 -4.292 -3.064 -2.814 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.234 -1.469 -3.779 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.202 -0.824 -3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.213 -2.327 -6.188 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.916 -3.231 -4.716 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.598 0.094 -6.131 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.703 0.894 -4.817 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.894 -0.323 -5.833 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.090 -3.811 -5.677 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.297 -3.025 -4.094 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.599 -2.108 -5.588 1.00 0.00 H new ATOM 134 N GLU A 9 -2.524 0.952 -2.909 1.00 0.00 N ATOM 135 CA GLU A 9 -2.398 2.204 -2.172 1.00 0.00 C ATOM 136 C GLU A 9 -3.435 3.214 -2.644 1.00 0.00 C ATOM 137 O GLU A 9 -4.198 2.951 -3.573 1.00 0.00 O ATOM 138 CB GLU A 9 -0.988 2.781 -2.350 1.00 0.00 C ATOM 139 CG GLU A 9 -0.361 3.291 -1.062 1.00 0.00 C ATOM 140 CD GLU A 9 0.980 3.965 -1.292 1.00 0.00 C ATOM 141 OE1 GLU A 9 1.178 5.120 -0.911 1.00 0.00 O ATOM 0 H GLU A 9 -2.080 0.962 -3.827 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.570 1.999 -1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.343 2.012 -2.776 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.029 3.598 -3.070 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.041 3.997 -0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.231 2.458 -0.371 1.00 0.00 H new ATOM 148 N ARG A 10 -3.454 4.372 -1.998 1.00 0.00 N ATOM 149 CA ARG A 10 -4.396 5.427 -2.350 1.00 0.00 C ATOM 150 C ARG A 10 -3.814 6.352 -3.421 1.00 0.00 C ATOM 151 O ARG A 10 -4.467 6.628 -4.427 1.00 0.00 O ATOM 152 CB ARG A 10 -4.776 6.239 -1.107 1.00 0.00 C ATOM 153 CG ARG A 10 -6.276 6.327 -0.873 1.00 0.00 C ATOM 154 CD ARG A 10 -7.011 6.821 -2.110 1.00 0.00 C ATOM 155 NE ARG A 10 -8.430 7.045 -1.850 1.00 0.00 N ATOM 156 CZ ARG A 10 -9.357 7.116 -2.803 1.00 0.00 C ATOM 157 NH1 ARG A 10 -9.018 6.983 -4.080 1.00 0.00 N ATOM 158 NH2 ARG A 10 -10.627 7.322 -2.479 1.00 0.00 N ATOM 0 H ARG A 10 -2.828 4.605 -1.227 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.291 4.955 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.306 5.790 -0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.372 7.247 -1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.658 5.346 -0.590 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.475 6.999 -0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.555 7.749 -2.456 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.900 6.092 -2.913 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.729 7.154 -0.881 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.043 6.826 -4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.733 7.038 -4.806 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.893 7.426 -1.500 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.337 7.376 -3.209 1.00 0.00 H new ATOM 172 N PRO A 11 -2.577 6.847 -3.225 1.00 0.00 N ATOM 173 CA PRO A 11 -1.931 7.737 -4.185 1.00 0.00 C ATOM 174 C PRO A 11 -1.302 6.981 -5.350 1.00 0.00 C ATOM 175 O PRO A 11 -1.434 7.380 -6.506 1.00 0.00 O ATOM 176 CB PRO A 11 -0.859 8.426 -3.346 1.00 0.00 C ATOM 177 CG PRO A 11 -0.486 7.421 -2.309 1.00 0.00 C ATOM 178 CD PRO A 11 -1.715 6.579 -2.057 1.00 0.00 C ATOM 0 HA PRO A 11 -2.638 8.424 -4.651 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.001 8.705 -3.954 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.239 9.341 -2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.343 6.802 -2.651 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.160 7.913 -1.393 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.465 5.521 -1.980 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.207 6.859 -1.125 1.00 0.00 H new ATOM 186 N SER A 12 -0.620 5.888 -5.033 1.00 0.00 N ATOM 187 CA SER A 12 0.031 5.071 -6.054 1.00 0.00 C ATOM 188 C SER A 12 0.698 3.845 -5.436 1.00 0.00 C ATOM 189 O SER A 12 1.237 3.911 -4.331 1.00 0.00 O ATOM 190 CB SER A 12 1.070 5.899 -6.812 1.00 0.00 C ATOM 191 OG SER A 12 2.285 5.984 -6.087 1.00 0.00 O ATOM 0 H SER A 12 -0.502 5.546 -4.079 1.00 0.00 H new ATOM 0 HA SER A 12 -0.736 4.731 -6.750 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.256 5.449 -7.787 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.680 6.901 -6.992 1.00 0.00 H new ATOM 0 HG SER A 12 2.932 6.517 -6.594 1.00 0.00 H new ATOM 197 N GLY A 13 0.660 2.733 -6.161 1.00 0.00 N ATOM 198 CA GLY A 13 1.269 1.507 -5.675 1.00 0.00 C ATOM 199 C GLY A 13 0.385 0.760 -4.695 1.00 0.00 C ATOM 200 O GLY A 13 -0.837 0.742 -4.839 1.00 0.00 O ATOM 0 H GLY A 13 0.218 2.658 -7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.494 0.858 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.218 1.744 -5.194 1.00 0.00 H new ATOM 204 N TRP A 14 1.008 0.145 -3.695 1.00 0.00 N ATOM 205 CA TRP A 14 0.283 -0.609 -2.676 1.00 0.00 C ATOM 206 C TRP A 14 0.561 -0.032 -1.287 1.00 0.00 C ATOM 207 O TRP A 14 1.381 0.873 -1.139 1.00 0.00 O ATOM 208 CB TRP A 14 0.686 -2.086 -2.726 1.00 0.00 C ATOM 209 CG TRP A 14 -0.043 -2.881 -3.772 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.501 -2.437 -4.981 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.390 -4.266 -3.698 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.114 -3.463 -5.659 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.057 -4.597 -4.892 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.200 -5.259 -2.736 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.535 -5.879 -5.147 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.675 -6.532 -2.989 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.335 -6.833 -4.186 1.00 0.00 C ATOM 0 H TRP A 14 2.020 0.154 -3.568 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.785 -0.529 -2.878 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.758 -2.154 -2.913 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.504 -2.535 -1.750 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.396 -1.427 -5.350 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.542 -3.392 -6.582 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.309 -5.037 -1.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.045 -6.113 -6.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.535 -7.308 -2.251 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.694 -7.838 -4.355 1.00 0.00 H new ATOM 228 N TYR A 15 -0.121 -0.555 -0.270 1.00 0.00 N ATOM 229 CA TYR A 15 0.067 -0.073 1.097 1.00 0.00 C ATOM 230 C TYR A 15 0.196 -1.233 2.083 1.00 0.00 C ATOM 231 O TYR A 15 0.250 -2.398 1.686 1.00 0.00 O ATOM 232 CB TYR A 15 -1.091 0.854 1.499 1.00 0.00 C ATOM 233 CG TYR A 15 -2.270 0.149 2.139 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.822 -0.988 1.565 1.00 0.00 C ATOM 235 CD2 TYR A 15 -2.832 0.628 3.317 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.901 -1.629 2.146 1.00 0.00 C ATOM 237 CE2 TYR A 15 -3.909 -0.009 3.904 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.440 -1.136 3.315 1.00 0.00 C ATOM 239 OH TYR A 15 -5.513 -1.771 3.895 1.00 0.00 O ATOM 0 H TYR A 15 -0.804 -1.307 -0.365 1.00 0.00 H new ATOM 0 HA TYR A 15 0.998 0.494 1.130 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.714 1.605 2.193 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.439 1.384 0.613 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.402 -1.378 0.650 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.420 1.512 3.781 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.319 -2.512 1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.333 0.375 4.820 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.766 -2.547 3.353 1.00 0.00 H new ATOM 249 N PHE A 16 0.249 -0.902 3.370 1.00 0.00 N ATOM 250 CA PHE A 16 0.376 -1.912 4.417 1.00 0.00 C ATOM 251 C PHE A 16 -0.491 -1.554 5.625 1.00 0.00 C ATOM 252 O PHE A 16 -0.101 -0.729 6.451 1.00 0.00 O ATOM 253 CB PHE A 16 1.836 -2.049 4.862 1.00 0.00 C ATOM 254 CG PHE A 16 2.837 -1.751 3.782 1.00 0.00 C ATOM 255 CD1 PHE A 16 3.577 -2.771 3.206 1.00 0.00 C ATOM 256 CD2 PHE A 16 3.037 -0.452 3.345 1.00 0.00 C ATOM 257 CE1 PHE A 16 4.498 -2.500 2.213 1.00 0.00 C ATOM 258 CE2 PHE A 16 3.958 -0.175 2.352 1.00 0.00 C ATOM 259 CZ PHE A 16 4.688 -1.201 1.786 1.00 0.00 C ATOM 0 H PHE A 16 0.206 0.058 3.713 1.00 0.00 H new ATOM 0 HA PHE A 16 0.036 -2.862 4.004 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.013 -1.377 5.702 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.000 -3.064 5.225 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.432 -3.789 3.537 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.467 0.353 3.785 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.069 -3.303 1.771 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.106 0.842 2.020 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.408 -0.987 1.009 1.00 0.00 H new ATOM 269 N PRO A 17 -1.681 -2.168 5.748 1.00 0.00 N ATOM 270 CA PRO A 17 -2.592 -1.902 6.863 1.00 0.00 C ATOM 271 C PRO A 17 -2.136 -2.576 8.155 1.00 0.00 C ATOM 272 O PRO A 17 -2.154 -3.800 8.267 1.00 0.00 O ATOM 273 CB PRO A 17 -3.911 -2.503 6.386 1.00 0.00 C ATOM 274 CG PRO A 17 -3.510 -3.609 5.472 1.00 0.00 C ATOM 275 CD PRO A 17 -2.230 -3.168 4.812 1.00 0.00 C ATOM 0 HA PRO A 17 -2.651 -0.840 7.101 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.503 -2.875 7.222 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.520 -1.762 5.869 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.363 -4.537 6.025 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.285 -3.800 4.729 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.544 -4.003 4.670 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.415 -2.737 3.828 1.00 0.00 H new ATOM 283 N ILE A 18 -1.727 -1.765 9.127 1.00 0.00 N ATOM 284 CA ILE A 18 -1.267 -2.283 10.410 1.00 0.00 C ATOM 285 C ILE A 18 -2.422 -2.408 11.398 1.00 0.00 C ATOM 286 CB ILE A 18 -0.177 -1.383 11.023 1.00 0.00 C ATOM 287 CG1 ILE A 18 0.889 -1.048 9.977 1.00 0.00 C ATOM 288 CG2 ILE A 18 0.451 -2.061 12.231 1.00 0.00 C ATOM 289 CD1 ILE A 18 0.733 0.333 9.377 1.00 0.00 C ATOM 0 H ILE A 18 -1.705 -0.748 9.050 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.846 -3.270 10.219 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.638 -0.452 11.352 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.875 -1.127 10.436 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.849 -1.789 9.179 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.219 -1.413 12.653 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.316 -2.251 12.981 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.901 -3.006 11.925 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.522 0.503 8.644 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.238 0.410 8.889 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.803 1.082 10.165 1.00 0.00 H new TER 301 ILE A 18