USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 316 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 Single : A 15 THR OG1 : rot 180:sc= 0.00245 USER MOD Single : A 17 MET CE :methyl 154:sc= -0.245 (180deg=-1.31) USER MOD Single : C 15 THR OG1 : rot 24:sc= 0.13 USER MOD Single : C 17 MET CE :methyl 150:sc= -0.0653 (180deg=-0.708) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.141 -5.396 5.738 1.00 0.00 N ATOM 11 CA LEU A 2 14.815 -5.495 5.136 1.00 0.00 C ATOM 12 C LEU A 2 14.111 -4.132 5.167 1.00 0.00 C ATOM 13 O LEU A 2 13.663 -3.629 4.135 1.00 0.00 O ATOM 14 CB LEU A 2 13.970 -6.520 5.895 1.00 0.00 C ATOM 15 CG LEU A 2 12.650 -6.795 5.117 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.876 -7.921 4.100 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.554 -7.219 6.105 1.00 0.00 C ATOM 0 HA LEU A 2 14.930 -5.814 4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.530 -7.447 6.018 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.743 -6.149 6.895 1.00 0.00 H new ATOM 0 HG LEU A 2 12.344 -5.889 4.595 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.951 -8.112 3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.655 -7.626 3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.183 -8.827 4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.629 -7.412 5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.864 -8.125 6.626 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.389 -6.422 6.830 1.00 0.00 H new ATOM 29 N PHE A 3 14.017 -3.545 6.355 1.00 0.00 N ATOM 30 CA PHE A 3 13.367 -2.250 6.499 1.00 0.00 C ATOM 31 C PHE A 3 14.168 -1.171 5.780 1.00 0.00 C ATOM 32 O PHE A 3 13.596 -0.294 5.131 1.00 0.00 O ATOM 33 CB PHE A 3 13.227 -1.890 7.979 1.00 0.00 C ATOM 34 CG PHE A 3 12.369 -2.927 8.671 1.00 0.00 C ATOM 35 CD1 PHE A 3 10.973 -2.856 8.580 1.00 0.00 C ATOM 36 CD2 PHE A 3 12.972 -3.959 9.404 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.179 -3.816 9.220 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.177 -4.918 10.043 1.00 0.00 C ATOM 39 CZ PHE A 3 10.782 -4.847 9.952 1.00 0.00 C ATOM 0 H PHE A 3 14.379 -3.941 7.223 1.00 0.00 H new ATOM 0 HA PHE A 3 12.375 -2.311 6.052 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.210 -1.844 8.448 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.778 -0.902 8.083 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.509 -2.061 8.016 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.048 -4.014 9.476 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.103 -3.761 9.149 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.641 -5.714 10.607 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.170 -5.587 10.446 1.00 0.00 H new ATOM 49 N GLY A 4 15.490 -1.235 5.901 1.00 0.00 N ATOM 50 CA GLY A 4 16.350 -0.253 5.256 1.00 0.00 C ATOM 51 C GLY A 4 16.108 -0.219 3.750 1.00 0.00 C ATOM 52 O GLY A 4 16.092 0.849 3.139 1.00 0.00 O ATOM 0 H GLY A 4 15.984 -1.950 6.435 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.163 0.734 5.680 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.395 -0.493 5.455 1.00 0.00 H new ATOM 56 N ALA A 5 15.917 -1.397 3.155 1.00 0.00 N ATOM 57 CA ALA A 5 15.676 -1.487 1.719 1.00 0.00 C ATOM 58 C ALA A 5 14.355 -0.819 1.355 1.00 0.00 C ATOM 59 O ALA A 5 14.273 -0.074 0.379 1.00 0.00 O ATOM 60 CB ALA A 5 15.649 -2.958 1.284 1.00 0.00 C ATOM 0 H ALA A 5 15.925 -2.293 3.642 1.00 0.00 H new ATOM 0 HA ALA A 5 16.484 -0.971 1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.469 -3.017 0.211 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.606 -3.424 1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.853 -3.480 1.815 1.00 0.00 H new ATOM 66 N ILE A 6 13.324 -1.091 2.143 1.00 0.00 N ATOM 67 CA ILE A 6 12.010 -0.510 1.890 1.00 0.00 C ATOM 68 C ILE A 6 12.027 1.001 2.151 1.00 0.00 C ATOM 69 O ILE A 6 11.488 1.789 1.366 1.00 0.00 O ATOM 70 CB ILE A 6 10.964 -1.173 2.789 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.845 -2.666 2.422 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.602 -0.487 2.584 1.00 0.00 C ATOM 73 CD1 ILE A 6 10.059 -3.404 3.511 1.00 0.00 C ATOM 0 H ILE A 6 13.369 -1.705 2.956 1.00 0.00 H new ATOM 0 HA ILE A 6 11.754 -0.683 0.845 1.00 0.00 H new ATOM 0 HB ILE A 6 11.267 -1.076 3.831 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.343 -2.775 1.460 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.837 -3.105 2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.857 -0.959 3.224 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.684 0.569 2.841 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.299 -0.584 1.542 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.977 -4.459 3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.579 -3.307 4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.062 -2.972 3.596 1.00 0.00 H new ATOM 85 N ALA A 7 12.648 1.395 3.253 1.00 0.00 N ATOM 86 CA ALA A 7 12.727 2.805 3.608 1.00 0.00 C ATOM 87 C ALA A 7 13.582 3.562 2.593 1.00 0.00 C ATOM 88 O ALA A 7 13.210 4.644 2.134 1.00 0.00 O ATOM 89 CB ALA A 7 13.336 2.954 5.021 1.00 0.00 C ATOM 0 H ALA A 7 13.102 0.764 3.913 1.00 0.00 H new ATOM 0 HA ALA A 7 11.722 3.226 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.393 4.011 5.283 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.708 2.434 5.745 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.337 2.522 5.033 1.00 0.00 H new ATOM 95 N ALA A 8 14.725 2.985 2.250 1.00 0.00 N ATOM 96 CA ALA A 8 15.621 3.608 1.297 1.00 0.00 C ATOM 97 C ALA A 8 15.007 3.607 -0.094 1.00 0.00 C ATOM 98 O ALA A 8 15.303 4.475 -0.911 1.00 0.00 O ATOM 99 CB ALA A 8 16.954 2.869 1.269 1.00 0.00 C ATOM 0 H ALA A 8 15.049 2.091 2.618 1.00 0.00 H new ATOM 0 HA ALA A 8 15.788 4.640 1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.619 3.346 0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.408 2.900 2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.789 1.832 0.978 1.00 0.00 H new ATOM 105 N PHE A 9 14.140 2.631 -0.358 1.00 0.00 N ATOM 106 CA PHE A 9 13.487 2.536 -1.652 1.00 0.00 C ATOM 107 C PHE A 9 12.606 3.758 -1.894 1.00 0.00 C ATOM 108 O PHE A 9 12.564 4.287 -2.979 1.00 0.00 O ATOM 109 CB PHE A 9 12.637 1.251 -1.719 1.00 0.00 C ATOM 110 CG PHE A 9 11.747 1.288 -2.950 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.317 1.398 -4.223 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.352 1.216 -2.810 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.495 1.436 -5.356 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.534 1.254 -3.943 1.00 0.00 C ATOM 115 CZ PHE A 9 10.104 1.363 -5.217 1.00 0.00 C ATOM 0 H PHE A 9 13.878 1.902 0.305 1.00 0.00 H new ATOM 0 HA PHE A 9 14.252 2.499 -2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.286 0.376 -1.754 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.027 1.160 -0.820 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.390 1.454 -4.332 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.911 1.131 -1.828 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.935 1.522 -6.339 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.461 1.199 -3.835 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.471 1.391 -6.092 1.00 0.00 H new ATOM 125 N ILE A 10 11.920 4.188 -0.872 1.00 0.00 N ATOM 126 CA ILE A 10 11.048 5.355 -0.984 1.00 0.00 C ATOM 127 C ILE A 10 11.863 6.648 -1.098 1.00 0.00 C ATOM 128 O ILE A 10 11.507 7.550 -1.861 1.00 0.00 O ATOM 129 CB ILE A 10 10.140 5.440 0.233 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.278 4.161 0.317 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.222 6.673 0.100 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.698 4.028 1.723 1.00 0.00 C ATOM 0 H ILE A 10 11.938 3.758 0.053 1.00 0.00 H new ATOM 0 HA ILE A 10 10.449 5.241 -1.888 1.00 0.00 H new ATOM 0 HB ILE A 10 10.743 5.532 1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.473 4.203 -0.417 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.882 3.286 0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.570 6.737 0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.831 7.575 0.036 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.616 6.580 -0.801 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.090 3.125 1.782 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.510 3.966 2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.079 4.897 1.945 1.00 0.00 H new ATOM 144 N GLU A 11 12.942 6.738 -0.325 1.00 0.00 N ATOM 145 CA GLU A 11 13.793 7.944 -0.327 1.00 0.00 C ATOM 146 C GLU A 11 14.782 7.956 -1.497 1.00 0.00 C ATOM 147 O GLU A 11 14.837 8.921 -2.261 1.00 0.00 O ATOM 148 CB GLU A 11 14.592 8.003 0.993 1.00 0.00 C ATOM 149 CG GLU A 11 13.792 8.761 2.053 1.00 0.00 C ATOM 150 CD GLU A 11 12.468 8.057 2.310 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.493 6.865 2.564 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.447 8.719 2.250 1.00 0.00 O ATOM 0 H GLU A 11 13.253 6.002 0.309 1.00 0.00 H new ATOM 0 HA GLU A 11 13.136 8.808 -0.431 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.809 6.993 1.342 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.550 8.496 0.827 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.366 8.823 2.978 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.611 9.783 1.721 1.00 0.00 H new ATOM 159 N GLY A 12 15.566 6.888 -1.624 1.00 0.00 N ATOM 160 CA GLY A 12 16.566 6.806 -2.703 1.00 0.00 C ATOM 161 C GLY A 12 16.095 5.906 -3.820 1.00 0.00 C ATOM 162 O GLY A 12 16.892 5.273 -4.494 1.00 0.00 O ATOM 0 H GLY A 12 15.536 6.076 -1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.763 7.804 -3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.507 6.429 -2.302 1.00 0.00 H new ATOM 166 N GLY A 13 14.790 5.872 -4.023 1.00 0.00 N ATOM 167 CA GLY A 13 14.206 5.056 -5.083 1.00 0.00 C ATOM 168 C GLY A 13 14.913 3.704 -5.197 1.00 0.00 C ATOM 169 O GLY A 13 15.365 3.148 -4.206 1.00 0.00 O ATOM 0 H GLY A 13 14.112 6.397 -3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.146 4.899 -4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.275 5.586 -6.033 1.00 0.00 H new ATOM 173 N TRP A 14 15.000 3.190 -6.413 1.00 0.00 N ATOM 174 CA TRP A 14 15.650 1.900 -6.643 1.00 0.00 C ATOM 175 C TRP A 14 17.058 1.888 -6.040 1.00 0.00 C ATOM 176 O TRP A 14 17.407 0.993 -5.269 1.00 0.00 O ATOM 177 CB TRP A 14 15.730 1.622 -8.138 1.00 0.00 C ATOM 178 CG TRP A 14 16.359 0.292 -8.359 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.684 0.049 -8.322 1.00 0.00 C ATOM 180 CD2 TRP A 14 15.715 -0.978 -8.652 1.00 0.00 C ATOM 181 NE1 TRP A 14 17.899 -1.296 -8.572 1.00 0.00 N ATOM 182 CE2 TRP A 14 16.710 -1.970 -8.783 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.368 -1.362 -8.816 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.392 -3.293 -9.066 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.043 -2.703 -9.103 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.058 -3.664 -9.227 1.00 0.00 C ATOM 0 H TRP A 14 14.634 3.638 -7.253 1.00 0.00 H new ATOM 0 HA TRP A 14 15.058 1.123 -6.159 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.733 1.643 -8.577 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.312 2.399 -8.633 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.452 0.783 -8.129 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.819 -1.735 -8.597 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.583 -0.626 -8.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.175 -4.031 -9.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.010 -2.992 -9.228 1.00 0.00 H new ATOM 0 HH2 TRP A 14 14.806 -4.691 -9.447 1.00 0.00 H new ATOM 197 N THR A 15 17.852 2.889 -6.390 1.00 0.00 N ATOM 198 CA THR A 15 19.219 2.996 -5.873 1.00 0.00 C ATOM 199 C THR A 15 19.235 2.864 -4.354 1.00 0.00 C ATOM 200 O THR A 15 20.142 2.258 -3.786 1.00 0.00 O ATOM 201 CB THR A 15 19.822 4.348 -6.275 1.00 0.00 C ATOM 202 OG1 THR A 15 19.662 4.540 -7.678 1.00 0.00 O ATOM 203 CG2 THR A 15 21.310 4.375 -5.919 1.00 0.00 C ATOM 0 H THR A 15 17.580 3.638 -7.026 1.00 0.00 H new ATOM 0 HA THR A 15 19.812 2.187 -6.300 1.00 0.00 H new ATOM 0 HB THR A 15 19.310 5.147 -5.738 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.045 5.404 -7.936 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.735 5.337 -6.206 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.430 4.231 -4.845 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.826 3.577 -6.452 1.00 0.00 H new ATOM 211 N GLY A 16 18.239 3.432 -3.709 1.00 0.00 N ATOM 212 CA GLY A 16 18.151 3.372 -2.260 1.00 0.00 C ATOM 213 C GLY A 16 17.881 1.948 -1.783 1.00 0.00 C ATOM 214 O GLY A 16 18.386 1.524 -0.744 1.00 0.00 O ATOM 0 H GLY A 16 17.479 3.940 -4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.080 3.735 -1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.355 4.032 -1.914 1.00 0.00 H new ATOM 218 N MET A 17 17.082 1.215 -2.546 1.00 0.00 N ATOM 219 CA MET A 17 16.750 -0.159 -2.183 1.00 0.00 C ATOM 220 C MET A 17 18.016 -0.995 -2.038 1.00 0.00 C ATOM 221 O MET A 17 18.192 -1.699 -1.042 1.00 0.00 O ATOM 222 CB MET A 17 15.839 -0.778 -3.256 1.00 0.00 C ATOM 223 CG MET A 17 15.177 -2.048 -2.706 1.00 0.00 C ATOM 224 SD MET A 17 13.947 -2.659 -3.900 1.00 0.00 S ATOM 225 CE MET A 17 15.086 -2.967 -5.271 1.00 0.00 C ATOM 0 H MET A 17 16.654 1.543 -3.412 1.00 0.00 H new ATOM 0 HA MET A 17 16.227 -0.148 -1.227 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.076 -0.060 -3.556 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.421 -1.016 -4.146 1.00 0.00 H new ATOM 0 HG2 MET A 17 15.931 -2.813 -2.521 1.00 0.00 H new ATOM 0 HG3 MET A 17 14.697 -1.836 -1.750 1.00 0.00 H new ATOM 0 HE1 MET A 17 14.675 -3.742 -5.919 1.00 0.00 H new ATOM 0 HE2 MET A 17 15.222 -2.050 -5.844 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.048 -3.296 -4.878 1.00 0.00 H new ATOM 235 N ILE A 18 18.891 -0.913 -3.030 1.00 0.00 N ATOM 236 CA ILE A 18 20.135 -1.669 -2.994 1.00 0.00 C ATOM 237 C ILE A 18 20.984 -1.241 -1.808 1.00 0.00 C ATOM 238 O ILE A 18 21.487 -2.079 -1.061 1.00 0.00 O ATOM 239 CB ILE A 18 20.916 -1.457 -4.295 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.138 -2.086 -5.467 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.294 -2.121 -4.184 1.00 0.00 C ATOM 242 CD1 ILE A 18 20.761 -1.650 -6.804 1.00 0.00 C ATOM 0 H ILE A 18 18.765 -0.337 -3.862 1.00 0.00 H new ATOM 0 HA ILE A 18 19.894 -2.727 -2.889 1.00 0.00 H new ATOM 0 HB ILE A 18 21.043 -0.389 -4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.156 -3.173 -5.385 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.093 -1.780 -5.426 1.00 0.00 H new ATOM 0 HG21 ILE A 18 22.847 -1.969 -5.111 1.00 0.00 H new ATOM 0 HG22 ILE A 18 22.846 -1.678 -3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.170 -3.189 -4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.206 -2.099 -7.628 1.00 0.00 H new ATOM 0 HD12 ILE A 18 20.720 -0.564 -6.888 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.800 -1.978 -6.846 1.00 0.00 H new ATOM 254 N ASP A 19 21.148 0.069 -1.642 1.00 0.00 N ATOM 255 CA ASP A 19 21.948 0.593 -0.545 1.00 0.00 C ATOM 256 C ASP A 19 21.393 0.134 0.797 1.00 0.00 C ATOM 257 O ASP A 19 22.134 -0.334 1.659 1.00 0.00 O ATOM 258 CB ASP A 19 21.962 2.120 -0.596 1.00 0.00 C ATOM 259 CG ASP A 19 22.781 2.674 0.562 1.00 0.00 C ATOM 260 OD1 ASP A 19 23.976 2.846 0.388 1.00 0.00 O ATOM 261 OD2 ASP A 19 22.202 2.919 1.609 1.00 0.00 O ATOM 0 H ASP A 19 20.740 0.780 -2.249 1.00 0.00 H new ATOM 0 HA ASP A 19 22.964 0.213 -0.651 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.383 2.456 -1.543 1.00 0.00 H new ATOM 0 HB3 ASP A 19 20.943 2.503 -0.547 1.00 0.00 H new ATOM 266 N GLY A 20 20.083 0.272 0.970 1.00 0.00 N ATOM 267 CA GLY A 20 19.442 -0.129 2.213 1.00 0.00 C ATOM 268 C GLY A 20 19.657 -1.610 2.483 1.00 0.00 C ATOM 269 O GLY A 20 19.842 -2.021 3.629 1.00 0.00 O ATOM 0 H GLY A 20 19.449 0.656 0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.844 0.457 3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.374 0.084 2.161 1.00 0.00 H new ATOM 273 N TRP A 21 19.630 -2.412 1.423 1.00 0.00 N ATOM 274 CA TRP A 21 19.821 -3.852 1.563 1.00 0.00 C ATOM 275 C TRP A 21 21.197 -4.155 2.151 1.00 0.00 C ATOM 276 O TRP A 21 21.321 -4.925 3.105 1.00 0.00 O ATOM 277 CB TRP A 21 19.686 -4.529 0.199 1.00 0.00 C ATOM 278 CG TRP A 21 19.866 -6.007 0.356 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.922 -6.716 -0.108 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.987 -6.963 1.010 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.744 -8.048 0.223 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.564 -8.249 0.914 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.751 -6.838 1.675 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.945 -9.370 1.452 1.00 0.00 C ATOM 285 CZ3 TRP A 21 17.121 -7.973 2.222 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.721 -9.237 2.108 1.00 0.00 C ATOM 0 H TRP A 21 19.479 -2.093 0.466 1.00 0.00 H new ATOM 0 HA TRP A 21 19.058 -4.239 2.238 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.707 -4.315 -0.230 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.431 -4.132 -0.491 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.764 -6.309 -0.648 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.403 -8.790 -0.014 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.285 -5.868 1.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.410 -10.341 1.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 16.174 -7.870 2.731 1.00 0.00 H new ATOM 0 HH2 TRP A 21 17.236 -10.106 2.528 1.00 0.00 H new ATOM 365 N PHE B 3 34.061 -3.587 6.409 1.00 0.00 N ATOM 366 CA PHE B 3 33.382 -2.316 6.586 1.00 0.00 C ATOM 367 C PHE B 3 34.138 -1.203 5.872 1.00 0.00 C ATOM 368 O PHE B 3 33.538 -0.348 5.222 1.00 0.00 O ATOM 369 CB PHE B 3 33.273 -1.985 8.077 1.00 0.00 C ATOM 370 CG PHE B 3 32.481 -3.068 8.780 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.093 -3.140 8.613 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.137 -3.997 9.602 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.360 -4.140 9.265 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.403 -4.997 10.254 1.00 0.00 C ATOM 375 CZ PHE B 3 31.015 -5.068 10.085 1.00 0.00 C ATOM 0 HA PHE B 3 32.383 -2.396 6.157 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.268 -1.904 8.516 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.786 -1.019 8.211 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.587 -2.425 7.981 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.208 -3.941 9.732 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.289 -4.196 9.135 1.00 0.00 H new ATOM 0 HE2 PHE B 3 32.908 -5.712 10.886 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.449 -5.839 10.587 1.00 0.00 H new ATOM 385 N GLY B 4 35.456 -1.223 6.001 1.00 0.00 N ATOM 386 CA GLY B 4 36.291 -0.214 5.368 1.00 0.00 C ATOM 387 C GLY B 4 36.070 -0.187 3.862 1.00 0.00 C ATOM 388 O GLY B 4 35.989 0.882 3.256 1.00 0.00 O ATOM 0 H GLY B 4 35.969 -1.924 6.536 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.066 0.766 5.789 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.340 -0.419 5.581 1.00 0.00 H new ATOM 392 N ALA B 5 35.978 -1.366 3.259 1.00 0.00 N ATOM 393 CA ALA B 5 35.770 -1.459 1.818 1.00 0.00 C ATOM 394 C ALA B 5 34.470 -0.767 1.415 1.00 0.00 C ATOM 395 O ALA B 5 34.461 0.092 0.533 1.00 0.00 O ATOM 396 CB ALA B 5 35.729 -2.935 1.388 1.00 0.00 C ATOM 0 H ALA B 5 36.043 -2.264 3.739 1.00 0.00 H new ATOM 0 HA ALA B 5 36.599 -0.960 1.317 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.573 -2.996 0.311 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.673 -3.416 1.646 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.912 -3.441 1.902 1.00 0.00 H new ATOM 402 N ILE B 6 33.384 -1.141 2.062 1.00 0.00 N ATOM 403 CA ILE B 6 32.090 -0.544 1.758 1.00 0.00 C ATOM 404 C ILE B 6 32.113 0.951 2.063 1.00 0.00 C ATOM 405 O ILE B 6 31.608 1.767 1.283 1.00 0.00 O ATOM 406 CB ILE B 6 30.997 -1.222 2.590 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.881 -2.700 2.174 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.651 -0.523 2.345 1.00 0.00 C ATOM 409 CD1 ILE B 6 29.985 -3.461 3.178 1.00 0.00 C ATOM 0 H ILE B 6 33.366 -1.849 2.796 1.00 0.00 H new ATOM 0 HA ILE B 6 31.879 -0.686 0.698 1.00 0.00 H new ATOM 0 HB ILE B 6 31.255 -1.154 3.647 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.461 -2.772 1.171 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.871 -3.156 2.139 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.876 -1.008 2.938 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.727 0.525 2.635 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.394 -0.590 1.288 1.00 0.00 H new ATOM 0 HD11 ILE B 6 29.908 -4.506 2.877 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.423 -3.402 4.174 1.00 0.00 H new ATOM 0 HD13 ILE B 6 28.992 -3.013 3.191 1.00 0.00 H new ATOM 421 N ALA B 7 32.702 1.305 3.198 1.00 0.00 N ATOM 422 CA ALA B 7 32.786 2.707 3.597 1.00 0.00 C ATOM 423 C ALA B 7 33.606 3.496 2.588 1.00 0.00 C ATOM 424 O ALA B 7 33.267 4.627 2.248 1.00 0.00 O ATOM 425 CB ALA B 7 33.428 2.819 4.982 1.00 0.00 C ATOM 0 H ALA B 7 33.125 0.649 3.854 1.00 0.00 H new ATOM 0 HA ALA B 7 31.778 3.119 3.633 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.487 3.868 5.272 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.824 2.275 5.708 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.431 2.394 4.953 1.00 0.00 H new ATOM 431 N ALA B 8 34.681 2.893 2.111 1.00 0.00 N ATOM 432 CA ALA B 8 35.542 3.546 1.135 1.00 0.00 C ATOM 433 C ALA B 8 34.884 3.547 -0.244 1.00 0.00 C ATOM 434 O ALA B 8 35.209 4.369 -1.097 1.00 0.00 O ATOM 435 CB ALA B 8 36.887 2.823 1.062 1.00 0.00 C ATOM 0 H ALA B 8 34.979 1.956 2.381 1.00 0.00 H new ATOM 0 HA ALA B 8 35.701 4.578 1.449 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.526 3.317 0.330 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.368 2.849 2.040 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.727 1.787 0.764 1.00 0.00 H new ATOM 441 N PHE B 9 33.964 2.621 -0.455 1.00 0.00 N ATOM 442 CA PHE B 9 33.277 2.528 -1.735 1.00 0.00 C ATOM 443 C PHE B 9 32.483 3.802 -2.003 1.00 0.00 C ATOM 444 O PHE B 9 32.496 4.331 -3.113 1.00 0.00 O ATOM 445 CB PHE B 9 32.336 1.316 -1.742 1.00 0.00 C ATOM 446 CG PHE B 9 31.909 1.011 -3.163 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.807 0.394 -4.040 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.618 1.343 -3.601 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.417 0.106 -5.353 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.230 1.055 -4.916 1.00 0.00 C ATOM 451 CZ PHE B 9 31.131 0.436 -5.791 1.00 0.00 C ATOM 0 H PHE B 9 33.676 1.928 0.236 1.00 0.00 H new ATOM 0 HA PHE B 9 34.022 2.405 -2.521 1.00 0.00 H new ATOM 0 HB2 PHE B 9 32.838 0.451 -1.309 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.461 1.519 -1.124 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.801 0.140 -3.704 1.00 0.00 H new ATOM 0 HD2 PHE B 9 29.924 1.820 -2.925 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.111 -0.372 -6.029 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.237 1.310 -5.255 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.832 0.213 -6.805 1.00 0.00 H new ATOM 461 N ILE B 10 31.791 4.289 -0.977 1.00 0.00 N ATOM 462 CA ILE B 10 30.988 5.509 -1.112 1.00 0.00 C ATOM 463 C ILE B 10 31.841 6.754 -0.843 1.00 0.00 C ATOM 464 O ILE B 10 31.899 7.665 -1.666 1.00 0.00 O ATOM 465 CB ILE B 10 29.817 5.474 -0.125 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.029 4.162 -0.322 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.875 6.697 -0.378 1.00 0.00 C ATOM 468 CD1 ILE B 10 27.993 4.018 0.790 1.00 0.00 C ATOM 0 H ILE B 10 31.767 3.865 -0.050 1.00 0.00 H new ATOM 0 HA ILE B 10 30.608 5.557 -2.133 1.00 0.00 H new ATOM 0 HB ILE B 10 30.198 5.524 0.895 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.536 4.164 -1.294 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.710 3.311 -0.311 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.044 6.668 0.326 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.435 7.622 -0.240 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.489 6.655 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.436 3.091 0.651 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.497 3.997 1.756 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.305 4.863 0.758 1.00 0.00 H new ATOM 701 N PHE C 3 -1.263 -3.570 6.358 1.00 0.00 N ATOM 702 CA PHE C 3 -1.850 -2.254 6.569 1.00 0.00 C ATOM 703 C PHE C 3 -0.987 -1.175 5.932 1.00 0.00 C ATOM 704 O PHE C 3 -1.501 -0.238 5.329 1.00 0.00 O ATOM 705 CB PHE C 3 -1.995 -1.979 8.062 1.00 0.00 C ATOM 706 CG PHE C 3 -2.873 -3.043 8.689 1.00 0.00 C ATOM 707 CD1 PHE C 3 -4.259 -3.016 8.485 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.301 -4.053 9.474 1.00 0.00 C ATOM 709 CE1 PHE C 3 -5.071 -3.999 9.064 1.00 0.00 C ATOM 710 CE2 PHE C 3 -3.113 -5.035 10.053 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.498 -5.008 9.848 1.00 0.00 C ATOM 0 HA PHE C 3 -2.835 -2.238 6.102 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -1.015 -1.974 8.539 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.431 -0.993 8.220 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.701 -2.237 7.881 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -1.233 -4.074 9.632 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -6.139 -3.979 8.906 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.672 -5.813 10.658 1.00 0.00 H new ATOM 0 HZ PHE C 3 -5.125 -5.766 10.295 1.00 0.00 H new ATOM 721 N GLY C 4 0.329 -1.316 6.069 1.00 0.00 N ATOM 722 CA GLY C 4 1.256 -0.341 5.497 1.00 0.00 C ATOM 723 C GLY C 4 1.122 -0.290 3.980 1.00 0.00 C ATOM 724 O GLY C 4 1.196 0.778 3.376 1.00 0.00 O ATOM 0 H GLY C 4 0.775 -2.087 6.566 1.00 0.00 H new ATOM 0 HA2 GLY C 4 1.058 0.645 5.917 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.279 -0.603 5.767 1.00 0.00 H new ATOM 728 N ALA C 5 0.927 -1.454 3.371 1.00 0.00 N ATOM 729 CA ALA C 5 0.786 -1.534 1.922 1.00 0.00 C ATOM 730 C ALA C 5 -0.486 -0.837 1.462 1.00 0.00 C ATOM 731 O ALA C 5 -0.462 -0.053 0.515 1.00 0.00 O ATOM 732 CB ALA C 5 0.754 -2.998 1.481 1.00 0.00 C ATOM 0 H ALA C 5 0.863 -2.350 3.854 1.00 0.00 H new ATOM 0 HA ALA C 5 1.642 -1.034 1.468 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.648 -3.049 0.397 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.681 -3.488 1.779 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.090 -3.501 1.952 1.00 0.00 H new ATOM 738 N ILE C 6 -1.588 -1.123 2.130 1.00 0.00 N ATOM 739 CA ILE C 6 -2.858 -0.512 1.772 1.00 0.00 C ATOM 740 C ILE C 6 -2.797 0.997 1.984 1.00 0.00 C ATOM 741 O ILE C 6 -3.275 1.771 1.157 1.00 0.00 O ATOM 742 CB ILE C 6 -3.986 -1.110 2.621 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.168 -2.591 2.251 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.293 -0.353 2.350 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.082 -3.265 3.274 1.00 0.00 C ATOM 0 H ILE C 6 -1.632 -1.769 2.918 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.057 -0.713 0.719 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.731 -1.023 3.677 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.597 -2.677 1.253 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.200 -3.092 2.227 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.093 -0.780 2.955 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.165 0.698 2.608 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.551 -0.439 1.294 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.211 -4.315 3.011 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.635 -3.191 4.265 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.053 -2.770 3.276 1.00 0.00 H new ATOM 757 N ALA C 7 -2.210 1.402 3.102 1.00 0.00 N ATOM 758 CA ALA C 7 -2.095 2.821 3.423 1.00 0.00 C ATOM 759 C ALA C 7 -1.248 3.542 2.370 1.00 0.00 C ATOM 760 O ALA C 7 -1.587 4.641 1.935 1.00 0.00 O ATOM 761 CB ALA C 7 -1.455 2.995 4.830 1.00 0.00 C ATOM 0 H ALA C 7 -1.808 0.774 3.798 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.093 3.260 3.426 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.372 4.057 5.063 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.081 2.507 5.577 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.463 2.543 4.837 1.00 0.00 H new ATOM 767 N ALA C 8 -0.142 2.915 1.974 1.00 0.00 N ATOM 768 CA ALA C 8 0.742 3.510 0.987 1.00 0.00 C ATOM 769 C ALA C 8 0.043 3.623 -0.365 1.00 0.00 C ATOM 770 O ALA C 8 0.321 4.533 -1.145 1.00 0.00 O ATOM 771 CB ALA C 8 2.016 2.660 0.846 1.00 0.00 C ATOM 0 H ALA C 8 0.157 2.004 2.321 1.00 0.00 H new ATOM 0 HA ALA C 8 1.011 4.512 1.323 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.675 3.112 0.104 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.530 2.612 1.806 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.748 1.653 0.527 1.00 0.00 H new ATOM 777 N PHE C 9 -0.867 2.693 -0.632 1.00 0.00 N ATOM 778 CA PHE C 9 -1.602 2.694 -1.887 1.00 0.00 C ATOM 779 C PHE C 9 -2.546 3.887 -1.957 1.00 0.00 C ATOM 780 O PHE C 9 -2.686 4.522 -3.002 1.00 0.00 O ATOM 781 CB PHE C 9 -2.405 1.395 -2.017 1.00 0.00 C ATOM 782 CG PHE C 9 -3.141 1.388 -3.339 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.422 1.322 -4.538 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.543 1.449 -3.366 1.00 0.00 C ATOM 785 CE1 PHE C 9 -3.100 1.317 -5.762 1.00 0.00 C ATOM 786 CE2 PHE C 9 -5.221 1.444 -4.591 1.00 0.00 C ATOM 787 CZ PHE C 9 -4.499 1.379 -5.789 1.00 0.00 C ATOM 0 H PHE C 9 -1.111 1.932 0.002 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.887 2.767 -2.707 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.738 0.535 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.114 1.309 -1.193 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.343 1.275 -4.518 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.099 1.500 -2.442 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -2.544 1.265 -6.687 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -6.300 1.490 -4.612 1.00 0.00 H new ATOM 0 HZ PHE C 9 -5.021 1.377 -6.734 1.00 0.00 H new ATOM 797 N ILE C 10 -3.194 4.184 -0.837 1.00 0.00 N ATOM 798 CA ILE C 10 -4.129 5.305 -0.777 1.00 0.00 C ATOM 799 C ILE C 10 -3.384 6.634 -0.753 1.00 0.00 C ATOM 800 O ILE C 10 -3.750 7.574 -1.459 1.00 0.00 O ATOM 801 CB ILE C 10 -5.000 5.191 0.470 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.772 3.854 0.430 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.015 6.388 0.518 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.514 3.634 1.771 1.00 0.00 C ATOM 0 H ILE C 10 -3.092 3.669 0.038 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.756 5.271 -1.668 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.371 5.222 1.359 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.486 3.861 -0.394 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.082 3.031 0.247 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.636 6.303 1.410 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.466 7.329 0.546 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.649 6.363 -0.368 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.056 2.689 1.736 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.791 3.607 2.587 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.217 4.450 1.936 1.00 0.00 H new ATOM 816 N GLU C 11 -2.337 6.705 0.069 1.00 0.00 N ATOM 817 CA GLU C 11 -1.548 7.925 0.186 1.00 0.00 C ATOM 818 C GLU C 11 -0.732 8.157 -1.081 1.00 0.00 C ATOM 819 O GLU C 11 0.038 9.113 -1.163 1.00 0.00 O ATOM 820 CB GLU C 11 -0.600 7.830 1.411 1.00 0.00 C ATOM 821 CG GLU C 11 -1.262 8.488 2.635 1.00 0.00 C ATOM 822 CD GLU C 11 -2.593 7.811 2.935 1.00 0.00 C ATOM 823 OE1 GLU C 11 -2.634 6.593 2.905 1.00 0.00 O ATOM 824 OE2 GLU C 11 -3.552 8.520 3.193 1.00 0.00 O ATOM 0 H GLU C 11 -2.019 5.936 0.659 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.229 8.765 0.323 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.373 6.786 1.626 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.346 8.323 1.189 1.00 0.00 H new ATOM 0 HG2 GLU C 11 -0.603 8.412 3.500 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -1.419 9.550 2.447 1.00 0.00 H new ATOM 869 N THR C 15 -5.550 10.018 -8.302 1.00 0.00 N ATOM 870 CA THR C 15 -5.328 10.506 -9.658 1.00 0.00 C ATOM 871 C THR C 15 -3.990 10.000 -10.195 1.00 0.00 C ATOM 872 O THR C 15 -3.755 9.998 -11.404 1.00 0.00 O ATOM 873 CB THR C 15 -5.349 12.039 -9.672 1.00 0.00 C ATOM 874 OG1 THR C 15 -6.591 12.499 -9.149 1.00 0.00 O ATOM 875 CG2 THR C 15 -5.180 12.543 -11.106 1.00 0.00 C ATOM 0 HA THR C 15 -6.126 10.130 -10.298 1.00 0.00 H new ATOM 0 HB THR C 15 -4.532 12.418 -9.059 1.00 0.00 H new ATOM 0 HG1 THR C 15 -6.976 11.811 -8.566 1.00 0.00 H new ATOM 0 HG21 THR C 15 -5.195 13.633 -11.113 1.00 0.00 H new ATOM 0 HG22 THR C 15 -4.229 12.191 -11.506 1.00 0.00 H new ATOM 0 HG23 THR C 15 -5.995 12.165 -11.723 1.00 0.00 H new ATOM 883 N GLY C 16 -3.119 9.568 -9.283 1.00 0.00 N ATOM 884 CA GLY C 16 -1.807 9.056 -9.668 1.00 0.00 C ATOM 885 C GLY C 16 -1.928 7.680 -10.310 1.00 0.00 C ATOM 886 O GLY C 16 -1.063 7.265 -11.080 1.00 0.00 O ATOM 0 H GLY C 16 -3.298 9.563 -8.279 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -1.333 9.747 -10.365 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -1.163 8.997 -8.790 1.00 0.00 H new ATOM 890 N MET C 17 -3.004 6.974 -9.983 1.00 0.00 N ATOM 891 CA MET C 17 -3.227 5.640 -10.529 1.00 0.00 C ATOM 892 C MET C 17 -3.667 5.720 -11.989 1.00 0.00 C ATOM 893 O MET C 17 -3.140 5.011 -12.845 1.00 0.00 O ATOM 894 CB MET C 17 -4.296 4.915 -9.710 1.00 0.00 C ATOM 895 CG MET C 17 -4.421 3.467 -10.193 1.00 0.00 C ATOM 896 SD MET C 17 -5.626 2.582 -9.159 1.00 0.00 S ATOM 897 CE MET C 17 -7.120 3.398 -9.782 1.00 0.00 C ATOM 0 H MET C 17 -3.732 7.300 -9.347 1.00 0.00 H new ATOM 0 HA MET C 17 -2.290 5.086 -10.477 1.00 0.00 H new ATOM 0 HB2 MET C 17 -4.033 4.935 -8.652 1.00 0.00 H new ATOM 0 HB3 MET C 17 -5.254 5.426 -9.810 1.00 0.00 H new ATOM 0 HG2 MET C 17 -4.737 3.447 -11.236 1.00 0.00 H new ATOM 0 HG3 MET C 17 -3.451 2.972 -10.144 1.00 0.00 H new ATOM 0 HE1 MET C 17 -7.963 2.711 -9.718 1.00 0.00 H new ATOM 0 HE2 MET C 17 -7.328 4.284 -9.182 1.00 0.00 H new ATOM 0 HE3 MET C 17 -6.968 3.691 -10.821 1.00 0.00 H new ATOM 907 N ILE C 18 -4.637 6.585 -12.266 1.00 0.00 N ATOM 908 CA ILE C 18 -5.138 6.741 -13.627 1.00 0.00 C ATOM 909 C ILE C 18 -4.058 7.331 -14.529 1.00 0.00 C ATOM 910 O ILE C 18 -3.873 6.891 -15.663 1.00 0.00 O ATOM 911 CB ILE C 18 -6.369 7.649 -13.630 1.00 0.00 C ATOM 912 CG1 ILE C 18 -7.393 7.114 -12.617 1.00 0.00 C ATOM 913 CG2 ILE C 18 -6.997 7.658 -15.032 1.00 0.00 C ATOM 914 CD1 ILE C 18 -8.627 8.005 -12.623 1.00 0.00 C ATOM 0 H ILE C 18 -5.088 7.183 -11.574 1.00 0.00 H new ATOM 0 HA ILE C 18 -5.415 5.759 -14.009 1.00 0.00 H new ATOM 0 HB ILE C 18 -6.076 8.663 -13.358 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -7.669 6.090 -12.870 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -6.954 7.089 -11.619 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -7.874 8.305 -15.034 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -6.270 8.030 -15.754 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -7.293 6.645 -15.305 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -9.353 7.625 -11.904 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -8.343 9.021 -12.350 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -9.069 8.007 -13.619 1.00 0.00 H new ATOM 926 N ASP C 19 -3.349 8.328 -14.015 1.00 0.00 N ATOM 927 CA ASP C 19 -2.287 8.976 -14.776 1.00 0.00 C ATOM 928 C ASP C 19 -1.232 7.964 -15.206 1.00 0.00 C ATOM 929 O ASP C 19 -0.873 7.895 -16.375 1.00 0.00 O ATOM 930 CB ASP C 19 -1.627 10.063 -13.924 1.00 0.00 C ATOM 931 CG ASP C 19 -0.443 10.670 -14.675 1.00 0.00 C ATOM 932 OD1 ASP C 19 -0.496 10.708 -15.893 1.00 0.00 O ATOM 933 OD2 ASP C 19 0.499 11.086 -14.020 1.00 0.00 O ATOM 0 H ASP C 19 -3.489 8.705 -13.078 1.00 0.00 H new ATOM 0 HA ASP C 19 -2.729 9.422 -15.667 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -2.353 10.840 -13.685 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -1.290 9.640 -12.978 1.00 0.00 H new ATOM 938 N GLY C 20 -0.732 7.194 -14.253 1.00 0.00 N ATOM 939 CA GLY C 20 0.291 6.200 -14.555 1.00 0.00 C ATOM 940 C GLY C 20 -0.235 5.139 -15.509 1.00 0.00 C ATOM 941 O GLY C 20 0.504 4.619 -16.343 1.00 0.00 O ATOM 0 H GLY C 20 -1.013 7.235 -13.273 1.00 0.00 H new ATOM 0 HA2 GLY C 20 1.159 6.690 -14.996 1.00 0.00 H new ATOM 0 HA3 GLY C 20 0.626 5.728 -13.632 1.00 0.00 H new ATOM 945 N TRP C 21 -1.516 4.827 -15.390 1.00 0.00 N ATOM 946 CA TRP C 21 -2.129 3.831 -16.261 1.00 0.00 C ATOM 947 C TRP C 21 -2.072 4.296 -17.723 1.00 0.00 C ATOM 948 O TRP C 21 -1.566 3.590 -18.592 1.00 0.00 O ATOM 949 CB TRP C 21 -3.599 3.599 -15.845 1.00 0.00 C ATOM 950 CG TRP C 21 -3.984 2.177 -16.121 1.00 0.00 C ATOM 951 CD1 TRP C 21 -3.674 1.490 -17.245 1.00 0.00 C ATOM 952 CD2 TRP C 21 -4.733 1.265 -15.278 1.00 0.00 C ATOM 953 NE1 TRP C 21 -4.190 0.211 -17.142 1.00 0.00 N ATOM 954 CE2 TRP C 21 -4.853 0.026 -15.945 1.00 0.00 C ATOM 955 CE3 TRP C 21 -5.319 1.392 -14.006 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -5.523 -1.048 -15.376 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -6.000 0.305 -13.428 1.00 0.00 C ATOM 958 CH2 TRP C 21 -6.099 -0.913 -14.117 1.00 0.00 C ATOM 0 H TRP C 21 -2.148 5.243 -14.706 1.00 0.00 H new ATOM 0 HA TRP C 21 -1.577 2.896 -16.165 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -3.727 3.821 -14.786 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -4.254 4.276 -16.394 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -3.115 1.877 -18.084 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -4.093 -0.506 -17.861 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -5.246 2.327 -13.471 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -5.597 -1.985 -15.908 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -6.448 0.409 -12.451 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -6.622 -1.745 -13.670 1.00 0.00 H new ATOM 969 N TYR C 22 -2.593 5.497 -17.976 1.00 0.00 N ATOM 970 CA TYR C 22 -2.592 6.052 -19.328 1.00 0.00 C ATOM 971 C TYR C 22 -1.184 6.509 -19.719 1.00 0.00 C ATOM 972 O TYR C 22 -0.754 6.326 -20.857 1.00 0.00 O ATOM 973 CB TYR C 22 -3.570 7.244 -19.406 1.00 0.00 C ATOM 974 CG TYR C 22 -4.966 6.740 -19.701 1.00 0.00 C ATOM 975 CD1 TYR C 22 -5.389 6.595 -21.027 1.00 0.00 C ATOM 976 CD2 TYR C 22 -5.831 6.414 -18.651 1.00 0.00 C ATOM 977 CE1 TYR C 22 -6.678 6.128 -21.304 1.00 0.00 C ATOM 978 CE2 TYR C 22 -7.123 5.945 -18.928 1.00 0.00 C ATOM 979 CZ TYR C 22 -7.544 5.803 -20.254 1.00 0.00 C ATOM 980 OH TYR C 22 -8.813 5.340 -20.527 1.00 0.00 O ATOM 0 H TYR C 22 -3.017 6.098 -17.270 1.00 0.00 H new ATOM 0 HA TYR C 22 -2.913 5.276 -20.023 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -3.563 7.795 -18.465 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -3.251 7.938 -20.184 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -4.720 6.844 -21.837 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -5.504 6.524 -17.628 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -7.005 6.018 -22.328 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -7.792 5.694 -18.118 1.00 0.00 H new ATOM 0 HH TYR C 22 -9.284 5.160 -19.686 1.00 0.00 H new