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+ -94:sc= -0.94 (180deg=-1.32) 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 1.714 3.159 -1.844 1.00 0.00 N ATOM 2 CA GLY A 1 3.041 3.738 -1.950 1.00 0.00 C ATOM 3 C GLY A 1 4.052 2.779 -2.552 1.00 0.00 C ATOM 4 O GLY A 1 4.841 3.161 -3.415 1.00 0.00 O ATOM 0 H2 GLY A 1 1.157 3.411 -2.685 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.992 4.639 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.380 4.043 -0.960 1.00 0.00 H new ATOM 8 N LEU A 2 4.025 1.531 -2.096 1.00 0.00 N ATOM 9 CA LEU A 2 4.946 0.513 -2.594 1.00 0.00 C ATOM 10 C LEU A 2 4.185 -0.750 -2.995 1.00 0.00 C ATOM 11 O LEU A 2 3.404 -1.282 -2.207 1.00 0.00 O ATOM 12 CB LEU A 2 5.992 0.174 -1.533 1.00 0.00 C ATOM 13 CG LEU A 2 6.533 1.372 -0.752 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.677 1.637 0.478 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.982 1.139 -0.354 1.00 0.00 C ATOM 0 H LEU A 2 3.376 1.199 -1.383 1.00 0.00 H new ATOM 0 HA LEU A 2 5.451 0.913 -3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.556 -0.533 -0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.827 -0.332 -2.017 1.00 0.00 H new ATOM 0 HG LEU A 2 6.491 2.250 -1.396 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.077 2.493 1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.653 1.849 0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.687 0.759 1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.350 2.002 0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.049 0.249 0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.587 0.998 -1.250 1.00 0.00 H new ATOM 27 N PRO A 3 4.399 -1.247 -4.230 1.00 0.00 N ATOM 28 CA PRO A 3 3.722 -2.448 -4.732 1.00 0.00 C ATOM 29 C PRO A 3 3.629 -3.558 -3.690 1.00 0.00 C ATOM 30 O PRO A 3 2.682 -4.345 -3.692 1.00 0.00 O ATOM 31 CB PRO A 3 4.610 -2.874 -5.896 1.00 0.00 C ATOM 32 CG PRO A 3 5.170 -1.598 -6.423 1.00 0.00 C ATOM 33 CD PRO A 3 5.314 -0.675 -5.239 1.00 0.00 C ATOM 0 HA PRO A 3 2.686 -2.249 -5.008 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.400 -3.548 -5.566 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.038 -3.402 -6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.134 -1.766 -6.904 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.510 -1.165 -7.175 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.342 -0.647 -4.877 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.038 0.348 -5.494 1.00 0.00 H new ATOM 41 N ILE A 4 4.611 -3.616 -2.801 1.00 0.00 N ATOM 42 CA ILE A 4 4.630 -4.630 -1.755 1.00 0.00 C ATOM 43 C ILE A 4 3.927 -4.131 -0.498 1.00 0.00 C ATOM 44 O ILE A 4 3.912 -2.931 -0.220 1.00 0.00 O ATOM 45 CB ILE A 4 6.071 -5.045 -1.399 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.867 -3.839 -0.904 1.00 0.00 C ATOM 47 CG2 ILE A 4 6.750 -5.678 -2.605 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.830 -4.168 0.217 1.00 0.00 C ATOM 0 H ILE A 4 5.404 -2.974 -2.783 1.00 0.00 H new ATOM 0 HA ILE A 4 4.099 -5.499 -2.144 1.00 0.00 H new ATOM 0 HB ILE A 4 6.034 -5.782 -0.597 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.425 -3.415 -1.739 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.173 -3.071 -0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.767 -5.967 -2.340 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.191 -6.561 -2.915 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.778 -4.960 -3.425 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.361 -3.265 0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.276 -4.564 1.068 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.548 -4.913 -0.127 1.00 0.00 H new ATOM 60 N GLY A 5 3.346 -5.056 0.256 1.00 0.00 N ATOM 61 CA GLY A 5 2.651 -4.685 1.474 1.00 0.00 C ATOM 62 C GLY A 5 1.401 -5.510 1.716 1.00 0.00 C ATOM 63 O GLY A 5 1.483 -6.664 2.135 1.00 0.00 O ATOM 0 H GLY A 5 3.343 -6.054 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.327 -4.801 2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.380 -3.630 1.425 1.00 0.00 H new ATOM 67 N TRP A 6 0.240 -4.911 1.464 1.00 0.00 N ATOM 68 CA TRP A 6 -1.033 -5.593 1.671 1.00 0.00 C ATOM 69 C TRP A 6 -1.978 -5.387 0.486 1.00 0.00 C ATOM 70 O TRP A 6 -2.352 -6.344 -0.190 1.00 0.00 O ATOM 71 CB TRP A 6 -1.692 -5.094 2.962 1.00 0.00 C ATOM 72 CG TRP A 6 -3.118 -5.529 3.123 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.220 -4.724 3.162 1.00 0.00 C ATOM 74 CD2 TRP A 6 -3.596 -6.872 3.264 1.00 0.00 C ATOM 75 NE1 TRP A 6 -5.355 -5.485 3.320 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.998 -6.806 3.384 1.00 0.00 C ATOM 77 CE3 TRP A 6 -2.975 -8.123 3.301 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -5.786 -7.944 3.538 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -3.759 -9.252 3.453 1.00 0.00 C ATOM 80 CH2 TRP A 6 -5.152 -9.156 3.570 1.00 0.00 C ATOM 0 H TRP A 6 0.155 -3.956 1.117 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.831 -6.661 1.757 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.115 -5.451 3.815 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.650 -4.005 2.983 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.203 -3.647 3.081 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.307 -5.124 3.380 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.902 -8.207 3.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.860 -7.872 3.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.290 -10.224 3.482 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.737 -10.056 3.688 1.00 0.00 H new ATOM 91 N TRP A 7 -2.374 -4.138 0.249 1.00 0.00 N ATOM 92 CA TRP A 7 -3.290 -3.825 -0.844 1.00 0.00 C ATOM 93 C TRP A 7 -2.883 -2.544 -1.564 1.00 0.00 C ATOM 94 O TRP A 7 -1.909 -1.889 -1.192 1.00 0.00 O ATOM 95 CB TRP A 7 -4.717 -3.693 -0.307 1.00 0.00 C ATOM 96 CG TRP A 7 -5.770 -4.091 -1.296 1.00 0.00 C ATOM 97 CD1 TRP A 7 -6.878 -3.373 -1.644 1.00 0.00 C ATOM 98 CD2 TRP A 7 -5.817 -5.299 -2.064 1.00 0.00 C ATOM 99 NE1 TRP A 7 -7.611 -4.060 -2.582 1.00 0.00 N ATOM 100 CE2 TRP A 7 -6.980 -5.245 -2.856 1.00 0.00 C ATOM 101 CE3 TRP A 7 -4.988 -6.421 -2.161 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -7.334 -6.269 -3.732 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -5.341 -7.437 -3.031 1.00 0.00 C ATOM 104 CH2 TRP A 7 -6.505 -7.354 -3.805 1.00 0.00 C ATOM 0 H TRP A 7 -2.076 -3.330 0.796 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.246 -4.642 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.818 -4.309 0.586 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.888 -2.660 -0.003 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.140 -2.406 -1.241 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -8.482 -3.740 -3.005 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.089 -6.493 -1.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.230 -6.208 -4.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.709 -8.308 -3.115 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.753 -8.165 -4.474 1.00 0.00 H new ATOM 115 N ILE A 8 -3.634 -2.203 -2.605 1.00 0.00 N ATOM 116 CA ILE A 8 -3.360 -1.007 -3.397 1.00 0.00 C ATOM 117 C ILE A 8 -3.453 0.262 -2.558 1.00 0.00 C ATOM 118 O ILE A 8 -4.135 0.299 -1.535 1.00 0.00 O ATOM 119 CB ILE A 8 -4.322 -0.878 -4.595 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.514 -2.233 -5.287 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.796 0.156 -5.582 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.338 -2.154 -6.556 1.00 0.00 C ATOM 0 H ILE A 8 -4.441 -2.740 -2.922 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.341 -1.121 -3.766 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.292 -0.547 -4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.536 -2.652 -5.524 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.996 -2.921 -4.593 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.484 0.238 -6.424 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.712 1.123 -5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.815 -0.152 -5.944 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.432 -3.149 -6.991 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.329 -1.764 -6.323 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.846 -1.492 -7.268 1.00 0.00 H new ATOM 134 N GLU A 9 -2.762 1.303 -3.012 1.00 0.00 N ATOM 135 CA GLU A 9 -2.748 2.590 -2.329 1.00 0.00 C ATOM 136 C GLU A 9 -3.741 3.553 -2.960 1.00 0.00 C ATOM 137 O GLU A 9 -4.481 3.195 -3.877 1.00 0.00 O ATOM 138 CB GLU A 9 -1.343 3.198 -2.373 1.00 0.00 C ATOM 139 CG GLU A 9 -0.576 3.060 -1.070 1.00 0.00 C ATOM 140 CD GLU A 9 0.775 3.750 -1.111 1.00 0.00 C ATOM 141 OE1 GLU A 9 0.968 4.797 -0.494 1.00 0.00 O ATOM 0 H GLU A 9 -2.198 1.278 -3.861 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.038 2.423 -1.292 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.775 2.720 -3.171 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.422 4.255 -2.627 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.169 3.479 -0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.433 2.003 -0.847 1.00 0.00 H new ATOM 148 N ARG A 10 -3.741 4.777 -2.460 1.00 0.00 N ATOM 149 CA ARG A 10 -4.635 5.813 -2.962 1.00 0.00 C ATOM 150 C ARG A 10 -3.990 6.581 -4.115 1.00 0.00 C ATOM 151 O ARG A 10 -4.549 6.646 -5.211 1.00 0.00 O ATOM 152 CB ARG A 10 -5.013 6.777 -1.836 1.00 0.00 C ATOM 153 CG ARG A 10 -6.232 6.335 -1.043 1.00 0.00 C ATOM 154 CD ARG A 10 -6.285 7.008 0.320 1.00 0.00 C ATOM 155 NE ARG A 10 -5.003 6.938 1.017 1.00 0.00 N ATOM 156 CZ ARG A 10 -4.494 5.816 1.524 1.00 0.00 C ATOM 157 NH1 ARG A 10 -5.161 4.673 1.426 1.00 0.00 N ATOM 158 NH2 ARG A 10 -3.317 5.839 2.134 1.00 0.00 N ATOM 0 H ARG A 10 -3.129 5.081 -1.703 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.538 5.330 -3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.166 6.881 -1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.204 7.763 -2.261 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.137 6.572 -1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.211 5.253 -0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.574 8.052 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.055 6.533 0.929 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.466 7.799 1.122 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.068 4.650 0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.766 3.817 1.816 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.802 6.715 2.215 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.927 4.980 2.522 1.00 0.00 H new ATOM 172 N PRO A 11 -2.801 7.173 -3.896 1.00 0.00 N ATOM 173 CA PRO A 11 -2.099 7.929 -4.938 1.00 0.00 C ATOM 174 C PRO A 11 -1.479 7.023 -5.994 1.00 0.00 C ATOM 175 O PRO A 11 -1.587 7.282 -7.192 1.00 0.00 O ATOM 176 CB PRO A 11 -1.014 8.675 -4.163 1.00 0.00 C ATOM 177 CG PRO A 11 -0.742 7.820 -2.976 1.00 0.00 C ATOM 178 CD PRO A 11 -2.048 7.155 -2.626 1.00 0.00 C ATOM 0 HA PRO A 11 -2.772 8.585 -5.491 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.117 8.810 -4.768 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.351 9.668 -3.867 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.025 7.078 -3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.374 8.418 -2.142 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.895 6.138 -2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.575 7.696 -1.840 1.00 0.00 H new ATOM 186 N SER A 12 -0.829 5.958 -5.539 1.00 0.00 N ATOM 187 CA SER A 12 -0.188 5.004 -6.443 1.00 0.00 C ATOM 188 C SER A 12 0.541 3.916 -5.662 1.00 0.00 C ATOM 189 O SER A 12 1.026 4.150 -4.554 1.00 0.00 O ATOM 190 CB SER A 12 0.794 5.725 -7.371 1.00 0.00 C ATOM 191 OG SER A 12 1.569 6.672 -6.656 1.00 0.00 O ATOM 0 H SER A 12 -0.731 5.731 -4.549 1.00 0.00 H new ATOM 0 HA SER A 12 -0.968 4.535 -7.043 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.451 4.997 -7.846 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.245 6.227 -8.168 1.00 0.00 H new ATOM 0 HG SER A 12 2.189 7.118 -7.270 1.00 0.00 H new ATOM 197 N GLY A 13 0.619 2.724 -6.250 1.00 0.00 N ATOM 198 CA GLY A 13 1.295 1.616 -5.599 1.00 0.00 C ATOM 199 C GLY A 13 0.423 0.913 -4.577 1.00 0.00 C ATOM 200 O GLY A 13 -0.800 1.041 -4.604 1.00 0.00 O ATOM 0 H GLY A 13 0.226 2.507 -7.166 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.614 0.897 -6.354 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.196 1.984 -5.109 1.00 0.00 H new ATOM 204 N TRP A 14 1.057 0.170 -3.675 1.00 0.00 N ATOM 205 CA TRP A 14 0.342 -0.561 -2.631 1.00 0.00 C ATOM 206 C TRP A 14 0.784 -0.077 -1.250 1.00 0.00 C ATOM 207 O TRP A 14 1.757 0.669 -1.132 1.00 0.00 O ATOM 208 CB TRP A 14 0.605 -2.067 -2.757 1.00 0.00 C ATOM 209 CG TRP A 14 -0.187 -2.744 -3.834 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.609 -2.206 -5.016 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.647 -4.101 -3.827 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.305 -3.143 -5.741 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.341 -4.315 -5.031 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.537 -5.156 -2.917 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.923 -5.540 -5.349 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -1.116 -6.371 -3.231 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.801 -6.554 -4.439 1.00 0.00 C ATOM 0 H TRP A 14 2.070 0.057 -3.645 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.725 -0.376 -2.751 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.666 -2.224 -2.950 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.381 -2.544 -1.803 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.423 -1.191 -5.335 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.726 -2.991 -6.658 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.009 -5.024 -1.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.451 -5.684 -6.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.039 -7.192 -2.534 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.242 -7.516 -4.656 1.00 0.00 H new ATOM 228 N TYR A 15 0.075 -0.503 -0.206 1.00 0.00 N ATOM 229 CA TYR A 15 0.418 -0.104 1.157 1.00 0.00 C ATOM 230 C TYR A 15 0.510 -1.320 2.072 1.00 0.00 C ATOM 231 O TYR A 15 0.144 -2.426 1.683 1.00 0.00 O ATOM 232 CB TYR A 15 -0.606 0.894 1.707 1.00 0.00 C ATOM 233 CG TYR A 15 -1.970 0.295 1.969 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.826 -0.015 0.921 1.00 0.00 C ATOM 235 CD2 TYR A 15 -2.400 0.044 3.265 1.00 0.00 C ATOM 236 CE1 TYR A 15 -4.074 -0.557 1.156 1.00 0.00 C ATOM 237 CE2 TYR A 15 -3.647 -0.500 3.509 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.480 -0.800 2.452 1.00 0.00 C ATOM 239 OH TYR A 15 -5.722 -1.341 2.692 1.00 0.00 O ATOM 0 H TYR A 15 -0.734 -1.120 -0.277 1.00 0.00 H new ATOM 0 HA TYR A 15 1.394 0.381 1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.222 1.318 2.635 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.712 1.717 1.000 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.511 0.171 -0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.750 0.277 4.095 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.729 -0.790 0.329 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.967 -0.689 4.523 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.851 -1.449 3.657 1.00 0.00 H new ATOM 249 N PHE A 16 1.005 -1.109 3.288 1.00 0.00 N ATOM 250 CA PHE A 16 1.147 -2.195 4.253 1.00 0.00 C ATOM 251 C PHE A 16 -0.112 -2.347 5.102 1.00 0.00 C ATOM 252 O PHE A 16 -0.884 -1.400 5.262 1.00 0.00 O ATOM 253 CB PHE A 16 2.354 -1.943 5.160 1.00 0.00 C ATOM 254 CG PHE A 16 3.668 -2.319 4.535 1.00 0.00 C ATOM 255 CD1 PHE A 16 4.508 -1.346 4.019 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.062 -3.646 4.468 1.00 0.00 C ATOM 257 CE1 PHE A 16 5.719 -1.689 3.446 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.271 -3.996 3.895 1.00 0.00 C ATOM 259 CZ PHE A 16 6.100 -3.016 3.385 1.00 0.00 C ATOM 0 H PHE A 16 1.314 -0.198 3.628 1.00 0.00 H new ATOM 0 HA PHE A 16 1.300 -3.119 3.696 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.379 -0.888 5.431 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.227 -2.507 6.084 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.214 -0.308 4.065 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.418 -4.415 4.868 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.366 -0.921 3.047 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.566 -5.034 3.846 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.046 -3.287 2.939 1.00 0.00 H new ATOM 269 N PRO A 17 -0.339 -3.550 5.658 1.00 0.00 N ATOM 270 CA PRO A 17 -1.507 -3.831 6.491 1.00 0.00 C ATOM 271 C PRO A 17 -1.297 -3.432 7.949 1.00 0.00 C ATOM 272 O PRO A 17 -1.531 -4.227 8.860 1.00 0.00 O ATOM 273 CB PRO A 17 -1.642 -5.345 6.364 1.00 0.00 C ATOM 274 CG PRO A 17 -0.241 -5.833 6.215 1.00 0.00 C ATOM 275 CD PRO A 17 0.527 -4.736 5.515 1.00 0.00 C ATOM 0 HA PRO A 17 -2.388 -3.271 6.177 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.121 -5.776 7.243 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.251 -5.618 5.503 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.198 -6.053 7.188 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.212 -6.756 5.636 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.503 -4.576 5.974 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.703 -4.978 4.467 1.00 0.00 H new ATOM 283 N ILE A 18 -0.855 -2.198 8.165 1.00 0.00 N ATOM 284 CA ILE A 18 -0.613 -1.697 9.513 1.00 0.00 C ATOM 285 C ILE A 18 -0.969 -0.217 9.623 1.00 0.00 C ATOM 286 CB ILE A 18 0.858 -1.894 9.926 1.00 0.00 C ATOM 287 CG1 ILE A 18 1.290 -3.341 9.681 1.00 0.00 C ATOM 288 CG2 ILE A 18 1.055 -1.517 11.387 1.00 0.00 C ATOM 289 CD1 ILE A 18 2.729 -3.615 10.058 1.00 0.00 C ATOM 0 H ILE A 18 -0.657 -1.526 7.424 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.252 -2.270 10.185 1.00 0.00 H new ATOM 0 HB ILE A 18 1.481 -1.240 9.316 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.641 -4.007 10.250 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.147 -3.581 8.627 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.100 -1.662 11.663 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.783 -0.472 11.533 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.424 -2.147 12.014 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.965 -4.660 9.857 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.387 -2.975 9.470 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.873 -3.408 11.118 1.00 0.00 H new TER 301 ILE A 18