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= 0.0431 USER MOD Single : A 17 MET CE :methyl 176:sc= 0 (180deg=-0.0117) USER MOD Single : C 15 THR OG1 : rot 23:sc= 0.287 USER MOD Single : C 17 MET CE :methyl 165:sc= -0.015 (180deg=-0.342) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.192 -5.418 5.572 1.00 0.00 N ATOM 11 CA LEU A 2 14.862 -5.525 4.986 1.00 0.00 C ATOM 12 C LEU A 2 14.140 -4.179 5.066 1.00 0.00 C ATOM 13 O LEU A 2 13.691 -3.643 4.053 1.00 0.00 O ATOM 14 CB LEU A 2 14.048 -6.591 5.736 1.00 0.00 C ATOM 15 CG LEU A 2 12.679 -6.818 5.030 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.847 -7.819 3.883 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.669 -7.372 6.043 1.00 0.00 C ATOM 0 HA LEU A 2 14.961 -5.813 3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.606 -7.526 5.772 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.886 -6.277 6.767 1.00 0.00 H new ATOM 0 HG LEU A 2 12.318 -5.870 4.632 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.886 -7.975 3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.564 -7.428 3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.210 -8.768 4.278 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.710 -7.532 5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.035 -8.319 6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.544 -6.660 6.859 1.00 0.00 H new ATOM 29 N PHE A 3 14.032 -3.642 6.280 1.00 0.00 N ATOM 30 CA PHE A 3 13.367 -2.362 6.480 1.00 0.00 C ATOM 31 C PHE A 3 14.157 -1.247 5.807 1.00 0.00 C ATOM 32 O PHE A 3 13.580 -0.360 5.180 1.00 0.00 O ATOM 33 CB PHE A 3 13.225 -2.065 7.977 1.00 0.00 C ATOM 34 CG PHE A 3 12.487 -3.199 8.649 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.091 -3.172 8.738 1.00 0.00 C ATOM 36 CD2 PHE A 3 13.203 -4.277 9.187 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.409 -4.224 9.363 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.521 -5.328 9.813 1.00 0.00 C ATOM 39 CZ PHE A 3 11.124 -5.301 9.901 1.00 0.00 C ATOM 0 H PHE A 3 14.394 -4.071 7.132 1.00 0.00 H new ATOM 0 HA PHE A 3 12.374 -2.415 6.033 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.209 -1.940 8.428 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.686 -1.129 8.123 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.539 -2.340 8.325 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.281 -4.297 9.119 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.331 -4.204 9.430 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.072 -6.159 10.228 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.598 -6.111 10.384 1.00 0.00 H new ATOM 49 N GLY A 4 15.477 -1.297 5.937 1.00 0.00 N ATOM 50 CA GLY A 4 16.328 -0.284 5.330 1.00 0.00 C ATOM 51 C GLY A 4 16.099 -0.217 3.824 1.00 0.00 C ATOM 52 O GLY A 4 16.105 0.863 3.234 1.00 0.00 O ATOM 0 H GLY A 4 15.977 -2.021 6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.120 0.688 5.778 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.374 -0.512 5.534 1.00 0.00 H new ATOM 56 N ALA A 5 15.899 -1.380 3.207 1.00 0.00 N ATOM 57 CA ALA A 5 15.671 -1.443 1.766 1.00 0.00 C ATOM 58 C ALA A 5 14.357 -0.766 1.398 1.00 0.00 C ATOM 59 O ALA A 5 14.288 -0.015 0.425 1.00 0.00 O ATOM 60 CB ALA A 5 15.636 -2.903 1.310 1.00 0.00 C ATOM 0 H ALA A 5 15.890 -2.284 3.678 1.00 0.00 H new ATOM 0 HA ALA A 5 16.487 -0.921 1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.466 -2.944 0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.587 -3.381 1.545 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.830 -3.426 1.825 1.00 0.00 H new ATOM 66 N ILE A 6 13.319 -1.038 2.178 1.00 0.00 N ATOM 67 CA ILE A 6 12.008 -0.447 1.917 1.00 0.00 C ATOM 68 C ILE A 6 12.048 1.068 2.136 1.00 0.00 C ATOM 69 O ILE A 6 11.551 1.839 1.315 1.00 0.00 O ATOM 70 CB ILE A 6 10.961 -1.075 2.843 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.818 -2.571 2.513 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.606 -0.376 2.641 1.00 0.00 C ATOM 73 CD1 ILE A 6 10.056 -3.269 3.639 1.00 0.00 C ATOM 0 H ILE A 6 13.355 -1.657 2.988 1.00 0.00 H new ATOM 0 HA ILE A 6 11.739 -0.643 0.879 1.00 0.00 H new ATOM 0 HB ILE A 6 11.278 -0.957 3.879 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.289 -2.697 1.568 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.802 -3.023 2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.863 -0.825 3.301 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.705 0.684 2.874 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.288 -0.492 1.605 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.954 -4.329 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.603 -3.154 4.575 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.067 -2.823 3.740 1.00 0.00 H new ATOM 85 N ALA A 7 12.643 1.480 3.248 1.00 0.00 N ATOM 86 CA ALA A 7 12.743 2.899 3.567 1.00 0.00 C ATOM 87 C ALA A 7 13.611 3.616 2.547 1.00 0.00 C ATOM 88 O ALA A 7 13.276 4.708 2.086 1.00 0.00 O ATOM 89 CB ALA A 7 13.341 3.076 4.963 1.00 0.00 C ATOM 0 H ALA A 7 13.061 0.858 3.940 1.00 0.00 H new ATOM 0 HA ALA A 7 11.742 3.331 3.541 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.413 4.138 5.196 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.702 2.586 5.697 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.335 2.630 4.992 1.00 0.00 H new ATOM 95 N ALA A 8 14.731 2.999 2.199 1.00 0.00 N ATOM 96 CA ALA A 8 15.642 3.586 1.234 1.00 0.00 C ATOM 97 C ALA A 8 15.028 3.571 -0.160 1.00 0.00 C ATOM 98 O ALA A 8 15.347 4.414 -0.993 1.00 0.00 O ATOM 99 CB ALA A 8 16.955 2.816 1.221 1.00 0.00 C ATOM 0 H ALA A 8 15.028 2.096 2.570 1.00 0.00 H new ATOM 0 HA ALA A 8 15.831 4.619 1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.632 3.264 0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.409 2.854 2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.765 1.778 0.949 1.00 0.00 H new ATOM 105 N PHE A 9 14.138 2.613 -0.406 1.00 0.00 N ATOM 106 CA PHE A 9 13.488 2.512 -1.700 1.00 0.00 C ATOM 107 C PHE A 9 12.601 3.729 -1.945 1.00 0.00 C ATOM 108 O PHE A 9 12.563 4.263 -3.034 1.00 0.00 O ATOM 109 CB PHE A 9 12.648 1.226 -1.768 1.00 0.00 C ATOM 110 CG PHE A 9 11.803 1.229 -3.034 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.422 1.287 -4.291 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.405 1.173 -2.946 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.645 1.289 -5.454 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.630 1.177 -4.110 1.00 0.00 C ATOM 115 CZ PHE A 9 10.251 1.235 -5.363 1.00 0.00 C ATOM 0 H PHE A 9 13.855 1.904 0.270 1.00 0.00 H new ATOM 0 HA PHE A 9 14.255 2.477 -2.474 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.301 0.353 -1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.005 1.154 -0.891 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.499 1.330 -4.361 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.926 1.127 -1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.122 1.332 -6.422 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.553 1.135 -4.042 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.652 1.238 -6.262 1.00 0.00 H new ATOM 125 N ILE A 10 11.900 4.149 -0.924 1.00 0.00 N ATOM 126 CA ILE A 10 11.019 5.308 -1.037 1.00 0.00 C ATOM 127 C ILE A 10 11.817 6.610 -1.055 1.00 0.00 C ATOM 128 O ILE A 10 11.381 7.601 -1.641 1.00 0.00 O ATOM 129 CB ILE A 10 10.044 5.332 0.133 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.275 4.005 0.169 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.050 6.496 -0.047 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.332 3.981 1.379 1.00 0.00 C ATOM 0 H ILE A 10 11.914 3.714 -0.001 1.00 0.00 H new ATOM 0 HA ILE A 10 10.472 5.224 -1.976 1.00 0.00 H new ATOM 0 HB ILE A 10 10.592 5.468 1.065 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.704 3.881 -0.751 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.974 3.171 0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.353 6.512 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.596 7.439 -0.083 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.497 6.362 -0.977 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.789 3.036 1.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.913 4.085 2.295 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.623 4.805 1.304 1.00 0.00 H new ATOM 144 N GLU A 11 12.976 6.619 -0.389 1.00 0.00 N ATOM 145 CA GLU A 11 13.809 7.827 -0.318 1.00 0.00 C ATOM 146 C GLU A 11 14.809 7.902 -1.478 1.00 0.00 C ATOM 147 O GLU A 11 14.871 8.905 -2.187 1.00 0.00 O ATOM 148 CB GLU A 11 14.595 7.822 1.021 1.00 0.00 C ATOM 149 CG GLU A 11 13.813 8.596 2.096 1.00 0.00 C ATOM 150 CD GLU A 11 12.551 7.834 2.477 1.00 0.00 C ATOM 151 OE1 GLU A 11 11.828 7.436 1.579 1.00 0.00 O ATOM 152 OE2 GLU A 11 12.326 7.656 3.661 1.00 0.00 O ATOM 0 H GLU A 11 13.357 5.812 0.105 1.00 0.00 H new ATOM 0 HA GLU A 11 13.150 8.693 -0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.762 6.796 1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.576 8.275 0.877 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.438 8.742 2.977 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.551 9.586 1.723 1.00 0.00 H new ATOM 159 N GLY A 12 15.599 6.841 -1.653 1.00 0.00 N ATOM 160 CA GLY A 12 16.608 6.817 -2.727 1.00 0.00 C ATOM 161 C GLY A 12 16.173 5.929 -3.870 1.00 0.00 C ATOM 162 O GLY A 12 17.002 5.375 -4.588 1.00 0.00 O ATOM 0 H GLY A 12 15.566 5.998 -1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.776 7.830 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.558 6.461 -2.328 1.00 0.00 H new ATOM 166 N GLY A 13 14.871 5.812 -4.049 1.00 0.00 N ATOM 167 CA GLY A 13 14.323 4.997 -5.129 1.00 0.00 C ATOM 168 C GLY A 13 15.043 3.658 -5.235 1.00 0.00 C ATOM 169 O GLY A 13 15.468 3.090 -4.235 1.00 0.00 O ATOM 0 H GLY A 13 14.170 6.268 -3.465 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.260 4.828 -4.956 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.411 5.535 -6.073 1.00 0.00 H new ATOM 173 N TRP A 14 15.171 3.159 -6.455 1.00 0.00 N ATOM 174 CA TRP A 14 15.837 1.879 -6.682 1.00 0.00 C ATOM 175 C TRP A 14 17.239 1.878 -6.067 1.00 0.00 C ATOM 176 O TRP A 14 17.601 0.961 -5.328 1.00 0.00 O ATOM 177 CB TRP A 14 15.939 1.605 -8.182 1.00 0.00 C ATOM 178 CG TRP A 14 16.632 0.304 -8.400 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.970 0.134 -8.412 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.049 -1.006 -8.636 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.248 -1.204 -8.635 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.092 -1.946 -8.781 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.721 -1.466 -8.735 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.836 -3.292 -9.016 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.458 -2.830 -8.974 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.519 -3.739 -9.114 1.00 0.00 C ATOM 0 H TRP A 14 14.826 3.615 -7.300 1.00 0.00 H new ATOM 0 HA TRP A 14 15.246 1.097 -6.205 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.944 1.579 -8.627 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.487 2.409 -8.674 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.704 0.914 -8.271 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.189 -1.593 -8.685 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.901 -0.771 -8.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.654 -3.989 -9.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.438 -3.177 -9.050 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.315 -4.784 -9.297 1.00 0.00 H new ATOM 197 N THR A 15 18.017 2.905 -6.372 1.00 0.00 N ATOM 198 CA THR A 15 19.374 3.015 -5.842 1.00 0.00 C ATOM 199 C THR A 15 19.367 2.897 -4.319 1.00 0.00 C ATOM 200 O THR A 15 20.248 2.270 -3.732 1.00 0.00 O ATOM 201 CB THR A 15 19.983 4.372 -6.256 1.00 0.00 C ATOM 202 OG1 THR A 15 19.600 4.670 -7.594 1.00 0.00 O ATOM 203 CG2 THR A 15 21.509 4.300 -6.169 1.00 0.00 C ATOM 0 H THR A 15 17.737 3.673 -6.981 1.00 0.00 H new ATOM 0 HA THR A 15 19.976 2.204 -6.251 1.00 0.00 H new ATOM 0 HB THR A 15 19.620 5.152 -5.587 1.00 0.00 H new ATOM 0 HG1 THR A 15 19.983 5.532 -7.860 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.936 5.259 -6.462 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.805 4.069 -5.146 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.875 3.521 -6.837 1.00 0.00 H new ATOM 211 N GLY A 16 18.380 3.497 -3.692 1.00 0.00 N ATOM 212 CA GLY A 16 18.272 3.450 -2.242 1.00 0.00 C ATOM 213 C GLY A 16 18.001 2.024 -1.756 1.00 0.00 C ATOM 214 O GLY A 16 18.496 1.612 -0.714 1.00 0.00 O ATOM 0 H GLY A 16 17.640 4.023 -4.157 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.193 3.822 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.469 4.109 -1.912 1.00 0.00 H new ATOM 218 N MET A 17 17.216 1.283 -2.522 1.00 0.00 N ATOM 219 CA MET A 17 16.887 -0.092 -2.153 1.00 0.00 C ATOM 220 C MET A 17 18.156 -0.920 -1.998 1.00 0.00 C ATOM 221 O MET A 17 18.318 -1.640 -1.012 1.00 0.00 O ATOM 222 CB MET A 17 15.994 -0.720 -3.215 1.00 0.00 C ATOM 223 CG MET A 17 15.473 -2.070 -2.723 1.00 0.00 C ATOM 224 SD MET A 17 14.486 -2.851 -4.035 1.00 0.00 S ATOM 225 CE MET A 17 15.859 -3.624 -4.948 1.00 0.00 C ATOM 0 H MET A 17 16.797 1.603 -3.395 1.00 0.00 H new ATOM 0 HA MET A 17 16.357 -0.075 -1.201 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.158 -0.057 -3.438 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.553 -0.852 -4.141 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.307 -2.715 -2.447 1.00 0.00 H new ATOM 0 HG3 MET A 17 14.866 -1.934 -1.828 1.00 0.00 H new ATOM 0 HE1 MET A 17 15.460 -4.223 -5.767 1.00 0.00 H new ATOM 0 HE2 MET A 17 16.511 -2.848 -5.350 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.429 -4.264 -4.275 1.00 0.00 H new ATOM 235 N ILE A 18 19.051 -0.811 -2.968 1.00 0.00 N ATOM 236 CA ILE A 18 20.299 -1.557 -2.920 1.00 0.00 C ATOM 237 C ILE A 18 21.113 -1.152 -1.698 1.00 0.00 C ATOM 238 O ILE A 18 21.600 -2.004 -0.955 1.00 0.00 O ATOM 239 CB ILE A 18 21.115 -1.299 -4.191 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.259 -1.636 -5.423 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.370 -2.184 -4.187 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.000 -1.211 -6.709 1.00 0.00 C ATOM 0 H ILE A 18 18.938 -0.219 -3.791 1.00 0.00 H new ATOM 0 HA ILE A 18 20.064 -2.619 -2.852 1.00 0.00 H new ATOM 0 HB ILE A 18 21.411 -0.250 -4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.050 -2.705 -5.450 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.298 -1.125 -5.360 1.00 0.00 H new ATOM 0 HG21 ILE A 18 22.949 -1.999 -5.092 1.00 0.00 H new ATOM 0 HG22 ILE A 18 22.978 -1.949 -3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.075 -3.233 -4.153 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.388 -1.453 -7.578 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.186 -0.137 -6.684 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.949 -1.743 -6.775 1.00 0.00 H new ATOM 254 N ASP A 19 21.268 0.155 -1.499 1.00 0.00 N ATOM 255 CA ASP A 19 22.038 0.658 -0.366 1.00 0.00 C ATOM 256 C ASP A 19 21.444 0.180 0.956 1.00 0.00 C ATOM 257 O ASP A 19 22.160 -0.309 1.827 1.00 0.00 O ATOM 258 CB ASP A 19 22.056 2.183 -0.389 1.00 0.00 C ATOM 259 CG ASP A 19 23.030 2.707 0.657 1.00 0.00 C ATOM 260 OD1 ASP A 19 23.848 1.929 1.120 1.00 0.00 O ATOM 261 OD2 ASP A 19 22.945 3.880 0.981 1.00 0.00 O ATOM 0 H ASP A 19 20.875 0.878 -2.101 1.00 0.00 H new ATOM 0 HA ASP A 19 23.055 0.274 -0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.347 2.537 -1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.056 2.570 -0.193 1.00 0.00 H new ATOM 266 N GLY A 20 20.130 0.324 1.099 1.00 0.00 N ATOM 267 CA GLY A 20 19.458 -0.093 2.319 1.00 0.00 C ATOM 268 C GLY A 20 19.646 -1.580 2.561 1.00 0.00 C ATOM 269 O GLY A 20 19.822 -2.015 3.699 1.00 0.00 O ATOM 0 H GLY A 20 19.516 0.723 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.851 0.470 3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.395 0.137 2.250 1.00 0.00 H new ATOM 273 N TRP A 21 19.608 -2.357 1.484 1.00 0.00 N ATOM 274 CA TRP A 21 19.776 -3.800 1.593 1.00 0.00 C ATOM 275 C TRP A 21 21.187 -4.143 2.050 1.00 0.00 C ATOM 276 O TRP A 21 21.383 -5.047 2.860 1.00 0.00 O ATOM 277 CB TRP A 21 19.498 -4.463 0.241 1.00 0.00 C ATOM 278 CG TRP A 21 19.645 -5.947 0.375 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.675 -6.675 -0.117 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.755 -6.890 1.032 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.472 -8.007 0.202 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.299 -8.189 0.910 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.536 -6.745 1.720 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.664 -9.301 1.444 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.889 -7.873 2.264 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.458 -9.149 2.123 1.00 0.00 C ATOM 0 H TRP A 21 19.464 -2.015 0.534 1.00 0.00 H new ATOM 0 HA TRP A 21 19.068 -4.174 2.332 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.492 -4.215 -0.098 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.190 -4.084 -0.511 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.517 -6.282 -0.668 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.110 -8.761 -0.054 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.094 -5.766 1.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.104 -10.281 1.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 15.953 -7.756 2.791 1.00 0.00 H new ATOM 0 HH2 TRP A 21 16.961 -10.012 2.541 1.00 0.00 H new ATOM 365 N PHE B 3 34.001 -3.289 6.558 1.00 0.00 N ATOM 366 CA PHE B 3 33.363 -1.988 6.679 1.00 0.00 C ATOM 367 C PHE B 3 34.122 -0.945 5.868 1.00 0.00 C ATOM 368 O PHE B 3 33.521 -0.115 5.187 1.00 0.00 O ATOM 369 CB PHE B 3 33.318 -1.562 8.147 1.00 0.00 C ATOM 370 CG PHE B 3 32.580 -2.603 8.953 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.187 -2.539 9.070 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.290 -3.633 9.583 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.502 -3.504 9.817 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.605 -4.600 10.330 1.00 0.00 C ATOM 375 CZ PHE B 3 31.211 -4.536 10.446 1.00 0.00 C ATOM 0 HA PHE B 3 32.346 -2.065 6.293 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.330 -1.440 8.532 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.822 -0.596 8.241 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.640 -1.745 8.584 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.365 -3.682 9.493 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.427 -3.453 9.909 1.00 0.00 H new ATOM 0 HE2 PHE B 3 33.152 -5.394 10.816 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.682 -5.282 11.020 1.00 0.00 H new ATOM 385 N GLY B 4 35.448 -0.994 5.944 1.00 0.00 N ATOM 386 CA GLY B 4 36.279 -0.048 5.213 1.00 0.00 C ATOM 387 C GLY B 4 36.040 -0.161 3.714 1.00 0.00 C ATOM 388 O GLY B 4 36.015 0.837 3.007 1.00 0.00 O ATOM 0 H GLY B 4 35.966 -1.674 6.501 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.060 0.967 5.545 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.330 -0.235 5.433 1.00 0.00 H new ATOM 392 N ALA B 5 35.868 -1.384 3.241 1.00 0.00 N ATOM 393 CA ALA B 5 35.633 -1.619 1.818 1.00 0.00 C ATOM 394 C ALA B 5 34.346 -0.934 1.359 1.00 0.00 C ATOM 395 O ALA B 5 34.352 -0.151 0.409 1.00 0.00 O ATOM 396 CB ALA B 5 35.534 -3.136 1.549 1.00 0.00 C ATOM 0 H ALA B 5 35.886 -2.228 3.814 1.00 0.00 H new ATOM 0 HA ALA B 5 36.469 -1.200 1.258 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.359 -3.306 0.487 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.465 -3.620 1.845 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.708 -3.554 2.125 1.00 0.00 H new ATOM 402 N ILE B 6 33.254 -1.235 2.036 1.00 0.00 N ATOM 403 CA ILE B 6 31.970 -0.647 1.692 1.00 0.00 C ATOM 404 C ILE B 6 31.983 0.854 1.960 1.00 0.00 C ATOM 405 O ILE B 6 31.382 1.636 1.216 1.00 0.00 O ATOM 406 CB ILE B 6 30.852 -1.310 2.507 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.912 -2.834 2.317 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.493 -0.794 2.023 1.00 0.00 C ATOM 409 CD1 ILE B 6 29.963 -3.516 3.308 1.00 0.00 C ATOM 0 H ILE B 6 33.228 -1.881 2.825 1.00 0.00 H new ATOM 0 HA ILE B 6 31.786 -0.813 0.630 1.00 0.00 H new ATOM 0 HB ILE B 6 30.982 -1.068 3.562 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.635 -3.094 1.295 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.931 -3.189 2.471 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.698 -1.265 2.602 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.446 0.287 2.155 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.366 -1.037 0.968 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.008 -4.596 3.170 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.261 -3.267 4.327 1.00 0.00 H new ATOM 0 HD13 ILE B 6 28.944 -3.170 3.133 1.00 0.00 H new ATOM 421 N ALA B 7 32.672 1.250 3.026 1.00 0.00 N ATOM 422 CA ALA B 7 32.757 2.662 3.388 1.00 0.00 C ATOM 423 C ALA B 7 33.655 3.417 2.413 1.00 0.00 C ATOM 424 O ALA B 7 33.289 4.483 1.916 1.00 0.00 O ATOM 425 CB ALA B 7 33.309 2.803 4.804 1.00 0.00 C ATOM 0 H ALA B 7 33.176 0.620 3.650 1.00 0.00 H new ATOM 0 HA ALA B 7 31.755 3.089 3.342 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.370 3.859 5.067 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.649 2.292 5.504 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.303 2.359 4.853 1.00 0.00 H new ATOM 431 N ALA B 8 34.830 2.860 2.148 1.00 0.00 N ATOM 432 CA ALA B 8 35.773 3.493 1.233 1.00 0.00 C ATOM 433 C ALA B 8 35.176 3.579 -0.171 1.00 0.00 C ATOM 434 O ALA B 8 35.576 4.410 -0.975 1.00 0.00 O ATOM 435 CB ALA B 8 37.079 2.694 1.189 1.00 0.00 C ATOM 0 H ALA B 8 35.151 1.979 2.549 1.00 0.00 H new ATOM 0 HA ALA B 8 35.980 4.501 1.592 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.777 3.175 0.503 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.517 2.658 2.186 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.874 1.680 0.846 1.00 0.00 H new ATOM 441 N PHE B 9 34.219 2.710 -0.452 1.00 0.00 N ATOM 442 CA PHE B 9 33.579 2.701 -1.760 1.00 0.00 C ATOM 443 C PHE B 9 32.639 3.897 -1.901 1.00 0.00 C ATOM 444 O PHE B 9 32.653 4.595 -2.918 1.00 0.00 O ATOM 445 CB PHE B 9 32.797 1.404 -1.955 1.00 0.00 C ATOM 446 CG PHE B 9 32.370 1.281 -3.403 1.00 0.00 C ATOM 447 CD1 PHE B 9 33.282 0.834 -4.361 1.00 0.00 C ATOM 448 CD2 PHE B 9 31.061 1.614 -3.780 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.888 0.719 -5.700 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.669 1.498 -5.117 1.00 0.00 C ATOM 451 CZ PHE B 9 31.583 1.050 -6.078 1.00 0.00 C ATOM 0 H PHE B 9 33.870 2.008 0.200 1.00 0.00 H new ATOM 0 HA PHE B 9 34.354 2.769 -2.524 1.00 0.00 H new ATOM 0 HB2 PHE B 9 33.413 0.550 -1.673 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.922 1.394 -1.305 1.00 0.00 H new ATOM 0 HD1 PHE B 9 34.290 0.577 -4.070 1.00 0.00 H new ATOM 0 HD2 PHE B 9 30.356 1.960 -3.038 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.593 0.374 -6.442 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.661 1.754 -5.408 1.00 0.00 H new ATOM 0 HZ PHE B 9 31.280 0.960 -7.111 1.00 0.00 H new ATOM 461 N ILE B 10 31.819 4.130 -0.876 1.00 0.00 N ATOM 462 CA ILE B 10 30.871 5.249 -0.901 1.00 0.00 C ATOM 463 C ILE B 10 31.551 6.548 -0.463 1.00 0.00 C ATOM 464 O ILE B 10 31.577 7.529 -1.208 1.00 0.00 O ATOM 465 CB ILE B 10 29.697 4.953 0.032 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.075 3.601 -0.340 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.644 6.054 -0.111 1.00 0.00 C ATOM 468 CD1 ILE B 10 28.047 3.196 0.719 1.00 0.00 C ATOM 0 H ILE B 10 31.790 3.567 -0.026 1.00 0.00 H new ATOM 0 HA ILE B 10 30.510 5.369 -1.923 1.00 0.00 H new ATOM 0 HB ILE B 10 30.051 4.918 1.062 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.597 3.666 -1.318 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.852 2.841 -0.415 1.00 0.00 H new ATOM 0 HG21 ILE B 10 27.806 5.844 0.554 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.085 7.015 0.153 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.290 6.087 -1.141 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.608 2.235 0.451 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.537 3.113 1.689 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.263 3.951 0.772 1.00 0.00 H new ATOM 701 N PHE C 3 -1.110 -3.709 6.158 1.00 0.00 N ATOM 702 CA PHE C 3 -1.672 -2.418 6.531 1.00 0.00 C ATOM 703 C PHE C 3 -0.892 -1.279 5.881 1.00 0.00 C ATOM 704 O PHE C 3 -1.475 -0.372 5.291 1.00 0.00 O ATOM 705 CB PHE C 3 -1.639 -2.253 8.049 1.00 0.00 C ATOM 706 CG PHE C 3 -2.423 -3.379 8.695 1.00 0.00 C ATOM 707 CD1 PHE C 3 -3.809 -3.470 8.496 1.00 0.00 C ATOM 708 CD2 PHE C 3 -1.766 -4.331 9.490 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.533 -4.511 9.091 1.00 0.00 C ATOM 710 CE2 PHE C 3 -2.493 -5.369 10.083 1.00 0.00 C ATOM 711 CZ PHE C 3 -3.876 -5.460 9.884 1.00 0.00 C ATOM 0 HA PHE C 3 -2.704 -2.382 6.181 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.609 -2.262 8.405 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.065 -1.290 8.331 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.317 -2.738 7.885 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -0.699 -4.262 9.644 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.600 -4.582 8.938 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -1.987 -6.101 10.695 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.436 -6.262 10.342 1.00 0.00 H new ATOM 721 N GLY C 4 0.431 -1.335 6.001 1.00 0.00 N ATOM 722 CA GLY C 4 1.287 -0.306 5.428 1.00 0.00 C ATOM 723 C GLY C 4 1.096 -0.215 3.924 1.00 0.00 C ATOM 724 O GLY C 4 1.160 0.870 3.347 1.00 0.00 O ATOM 0 H GLY C 4 0.930 -2.079 6.488 1.00 0.00 H new ATOM 0 HA2 GLY C 4 1.061 0.657 5.886 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.330 -0.529 5.653 1.00 0.00 H new ATOM 728 N ALA C 5 0.856 -1.358 3.291 1.00 0.00 N ATOM 729 CA ALA C 5 0.655 -1.391 1.848 1.00 0.00 C ATOM 730 C ALA C 5 -0.648 -0.705 1.475 1.00 0.00 C ATOM 731 O ALA C 5 -0.688 0.100 0.547 1.00 0.00 O ATOM 732 CB ALA C 5 0.633 -2.836 1.351 1.00 0.00 C ATOM 0 H ALA C 5 0.796 -2.267 3.750 1.00 0.00 H new ATOM 0 HA ALA C 5 1.482 -0.860 1.376 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.482 -2.847 0.272 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.581 -3.317 1.590 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.180 -3.375 1.837 1.00 0.00 H new ATOM 738 N ILE C 6 -1.710 -1.024 2.197 1.00 0.00 N ATOM 739 CA ILE C 6 -3.007 -0.426 1.921 1.00 0.00 C ATOM 740 C ILE C 6 -2.939 1.087 2.095 1.00 0.00 C ATOM 741 O ILE C 6 -3.458 1.840 1.271 1.00 0.00 O ATOM 742 CB ILE C 6 -4.068 -1.011 2.869 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.319 -2.487 2.506 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.393 -0.210 2.736 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.121 -3.156 3.622 1.00 0.00 C ATOM 0 H ILE C 6 -1.701 -1.687 2.972 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.283 -0.651 0.891 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.711 -0.943 3.897 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.862 -2.554 1.563 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.370 -3.004 2.365 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.141 -0.629 3.410 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.215 0.834 2.995 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.754 -0.272 1.709 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.299 -4.200 3.366 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.561 -3.102 4.555 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.076 -2.644 3.741 1.00 0.00 H new ATOM 757 N ALA C 7 -2.297 1.524 3.166 1.00 0.00 N ATOM 758 CA ALA C 7 -2.171 2.951 3.434 1.00 0.00 C ATOM 759 C ALA C 7 -1.284 3.613 2.385 1.00 0.00 C ATOM 760 O ALA C 7 -1.614 4.679 1.865 1.00 0.00 O ATOM 761 CB ALA C 7 -1.580 3.177 4.825 1.00 0.00 C ATOM 0 H ALA C 7 -1.858 0.919 3.860 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.164 3.398 3.391 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.491 4.247 5.013 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.233 2.730 5.575 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.594 2.716 4.881 1.00 0.00 H new ATOM 767 N ALA C 8 -0.161 2.976 2.078 1.00 0.00 N ATOM 768 CA ALA C 8 0.764 3.513 1.089 1.00 0.00 C ATOM 769 C ALA C 8 0.103 3.593 -0.281 1.00 0.00 C ATOM 770 O ALA C 8 0.357 4.526 -1.051 1.00 0.00 O ATOM 771 CB ALA C 8 2.003 2.626 1.003 1.00 0.00 C ATOM 0 H ALA C 8 0.130 2.093 2.497 1.00 0.00 H new ATOM 0 HA ALA C 8 1.052 4.518 1.399 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.691 3.033 0.262 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.495 2.593 1.975 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.709 1.618 0.711 1.00 0.00 H new ATOM 777 N PHE C 9 -0.747 2.621 -0.586 1.00 0.00 N ATOM 778 CA PHE C 9 -1.440 2.597 -1.868 1.00 0.00 C ATOM 779 C PHE C 9 -2.410 3.774 -1.980 1.00 0.00 C ATOM 780 O PHE C 9 -2.520 4.403 -3.032 1.00 0.00 O ATOM 781 CB PHE C 9 -2.211 1.282 -2.012 1.00 0.00 C ATOM 782 CG PHE C 9 -2.748 1.166 -3.425 1.00 0.00 C ATOM 783 CD1 PHE C 9 -1.865 0.971 -4.494 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.128 1.254 -3.665 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.357 0.863 -5.800 1.00 0.00 C ATOM 786 CE2 PHE C 9 -4.619 1.146 -4.972 1.00 0.00 C ATOM 787 CZ PHE C 9 -3.734 0.951 -6.039 1.00 0.00 C ATOM 0 H PHE C 9 -0.973 1.842 0.033 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.700 2.678 -2.664 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.558 0.438 -1.789 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.032 1.248 -1.295 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -0.803 0.904 -4.311 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -4.811 1.405 -2.842 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -1.675 0.712 -6.623 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -5.681 1.213 -5.157 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.113 0.868 -7.047 1.00 0.00 H new ATOM 797 N ILE C 10 -3.107 4.063 -0.884 1.00 0.00 N ATOM 798 CA ILE C 10 -4.066 5.165 -0.860 1.00 0.00 C ATOM 799 C ILE C 10 -3.344 6.508 -0.808 1.00 0.00 C ATOM 800 O ILE C 10 -3.738 7.463 -1.474 1.00 0.00 O ATOM 801 CB ILE C 10 -4.989 5.027 0.355 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.847 3.757 0.199 1.00 0.00 C ATOM 803 CG2 ILE C 10 -5.908 6.255 0.448 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.549 3.432 1.531 1.00 0.00 C ATOM 0 H ILE C 10 -3.027 3.552 -0.005 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.660 5.125 -1.773 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.388 4.956 1.262 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.588 3.903 -0.587 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.220 2.919 -0.106 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.563 6.154 1.313 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.303 7.155 0.554 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.511 6.328 -0.457 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.154 2.533 1.414 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.800 3.267 2.306 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.190 4.266 1.817 1.00 0.00 H new ATOM 816 N GLU C 11 -2.299 6.573 0.002 1.00 0.00 N ATOM 817 CA GLU C 11 -1.536 7.805 0.149 1.00 0.00 C ATOM 818 C GLU C 11 -0.870 8.188 -1.172 1.00 0.00 C ATOM 819 O GLU C 11 -0.442 9.326 -1.349 1.00 0.00 O ATOM 820 CB GLU C 11 -0.454 7.638 1.260 1.00 0.00 C ATOM 821 CG GLU C 11 -1.009 8.131 2.619 1.00 0.00 C ATOM 822 CD GLU C 11 -2.128 7.209 3.100 1.00 0.00 C ATOM 823 OE1 GLU C 11 -2.916 6.789 2.274 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.176 6.940 4.287 1.00 0.00 O ATOM 0 H GLU C 11 -1.960 5.793 0.565 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.223 8.601 0.436 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.158 6.592 1.337 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.440 8.203 0.996 1.00 0.00 H new ATOM 0 HG2 GLU C 11 -0.208 8.159 3.358 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -1.385 9.149 2.518 1.00 0.00 H new ATOM 869 N THR C 15 -5.989 9.772 -7.410 1.00 0.00 N ATOM 870 CA THR C 15 -5.960 10.429 -8.710 1.00 0.00 C ATOM 871 C THR C 15 -4.676 10.076 -9.459 1.00 0.00 C ATOM 872 O THR C 15 -4.618 10.159 -10.686 1.00 0.00 O ATOM 873 CB THR C 15 -6.051 11.947 -8.527 1.00 0.00 C ATOM 874 OG1 THR C 15 -7.116 12.252 -7.633 1.00 0.00 O ATOM 875 CG2 THR C 15 -6.312 12.615 -9.877 1.00 0.00 C ATOM 0 HA THR C 15 -6.813 10.083 -9.294 1.00 0.00 H new ATOM 0 HB THR C 15 -5.112 12.318 -8.118 1.00 0.00 H new ATOM 0 HG1 THR C 15 -7.306 11.471 -7.072 1.00 0.00 H new ATOM 0 HG21 THR C 15 -6.376 13.695 -9.742 1.00 0.00 H new ATOM 0 HG22 THR C 15 -5.496 12.382 -10.562 1.00 0.00 H new ATOM 0 HG23 THR C 15 -7.250 12.245 -10.291 1.00 0.00 H new ATOM 883 N GLY C 16 -3.652 9.680 -8.711 1.00 0.00 N ATOM 884 CA GLY C 16 -2.374 9.313 -9.313 1.00 0.00 C ATOM 885 C GLY C 16 -2.510 8.043 -10.145 1.00 0.00 C ATOM 886 O GLY C 16 -1.903 7.917 -11.209 1.00 0.00 O ATOM 0 H GLY C 16 -3.680 9.605 -7.694 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -2.016 10.128 -9.942 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -1.629 9.163 -8.532 1.00 0.00 H new ATOM 890 N MET C 17 -3.299 7.102 -9.645 1.00 0.00 N ATOM 891 CA MET C 17 -3.502 5.834 -10.342 1.00 0.00 C ATOM 892 C MET C 17 -4.092 6.058 -11.733 1.00 0.00 C ATOM 893 O MET C 17 -3.579 5.540 -12.720 1.00 0.00 O ATOM 894 CB MET C 17 -4.436 4.937 -9.534 1.00 0.00 C ATOM 895 CG MET C 17 -4.655 3.618 -10.286 1.00 0.00 C ATOM 896 SD MET C 17 -5.421 2.396 -9.171 1.00 0.00 S ATOM 897 CE MET C 17 -7.061 3.177 -9.024 1.00 0.00 C ATOM 0 H MET C 17 -3.807 7.189 -8.765 1.00 0.00 H new ATOM 0 HA MET C 17 -2.531 5.351 -10.450 1.00 0.00 H new ATOM 0 HB2 MET C 17 -4.009 4.741 -8.551 1.00 0.00 H new ATOM 0 HB3 MET C 17 -5.390 5.439 -9.373 1.00 0.00 H new ATOM 0 HG2 MET C 17 -5.294 3.784 -11.153 1.00 0.00 H new ATOM 0 HG3 MET C 17 -3.704 3.238 -10.659 1.00 0.00 H new ATOM 0 HE1 MET C 17 -7.768 2.462 -8.603 1.00 0.00 H new ATOM 0 HE2 MET C 17 -6.993 4.047 -8.371 1.00 0.00 H new ATOM 0 HE3 MET C 17 -7.405 3.490 -10.010 1.00 0.00 H new ATOM 907 N ILE C 18 -5.164 6.828 -11.801 1.00 0.00 N ATOM 908 CA ILE C 18 -5.806 7.101 -13.081 1.00 0.00 C ATOM 909 C ILE C 18 -4.841 7.832 -14.010 1.00 0.00 C ATOM 910 O ILE C 18 -4.756 7.524 -15.202 1.00 0.00 O ATOM 911 CB ILE C 18 -7.061 7.945 -12.864 1.00 0.00 C ATOM 912 CG1 ILE C 18 -7.956 7.263 -11.821 1.00 0.00 C ATOM 913 CG2 ILE C 18 -7.835 8.077 -14.190 1.00 0.00 C ATOM 914 CD1 ILE C 18 -9.250 8.060 -11.656 1.00 0.00 C ATOM 0 H ILE C 18 -5.606 7.272 -10.996 1.00 0.00 H new ATOM 0 HA ILE C 18 -6.088 6.154 -13.542 1.00 0.00 H new ATOM 0 HB ILE C 18 -6.774 8.936 -12.513 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -8.182 6.243 -12.132 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -7.434 7.196 -10.867 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -8.729 8.680 -14.031 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -7.201 8.558 -14.935 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -8.123 7.087 -14.543 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -9.885 7.574 -10.915 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -9.015 9.072 -11.325 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -9.775 8.103 -12.610 1.00 0.00 H new ATOM 926 N ASP C 19 -4.115 8.797 -13.458 1.00 0.00 N ATOM 927 CA ASP C 19 -3.156 9.571 -14.242 1.00 0.00 C ATOM 928 C ASP C 19 -2.084 8.663 -14.837 1.00 0.00 C ATOM 929 O ASP C 19 -1.806 8.719 -16.032 1.00 0.00 O ATOM 930 CB ASP C 19 -2.494 10.619 -13.357 1.00 0.00 C ATOM 931 CG ASP C 19 -1.468 11.409 -14.163 1.00 0.00 C ATOM 932 OD1 ASP C 19 -1.863 12.363 -14.812 1.00 0.00 O ATOM 933 OD2 ASP C 19 -0.304 11.047 -14.121 1.00 0.00 O ATOM 0 H ASP C 19 -4.170 9.063 -12.475 1.00 0.00 H new ATOM 0 HA ASP C 19 -3.693 10.059 -15.055 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -3.248 11.294 -12.952 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -2.009 10.137 -12.508 1.00 0.00 H new ATOM 938 N GLY C 20 -1.480 7.836 -13.994 1.00 0.00 N ATOM 939 CA GLY C 20 -0.438 6.932 -14.451 1.00 0.00 C ATOM 940 C GLY C 20 -0.988 5.913 -15.429 1.00 0.00 C ATOM 941 O GLY C 20 -0.245 5.323 -16.207 1.00 0.00 O ATOM 0 H GLY C 20 -1.693 7.774 -12.998 1.00 0.00 H new ATOM 0 HA2 GLY C 20 0.360 7.503 -14.926 1.00 0.00 H new ATOM 0 HA3 GLY C 20 0.003 6.419 -13.596 1.00 0.00 H new ATOM 945 N TRP C 21 -2.299 5.707 -15.385 1.00 0.00 N ATOM 946 CA TRP C 21 -2.941 4.755 -16.278 1.00 0.00 C ATOM 947 C TRP C 21 -2.982 5.312 -17.709 1.00 0.00 C ATOM 948 O TRP C 21 -2.616 4.628 -18.665 1.00 0.00 O ATOM 949 CB TRP C 21 -4.380 4.461 -15.787 1.00 0.00 C ATOM 950 CG TRP C 21 -4.733 3.033 -16.078 1.00 0.00 C ATOM 951 CD1 TRP C 21 -4.406 2.365 -17.208 1.00 0.00 C ATOM 952 CD2 TRP C 21 -5.463 2.099 -15.248 1.00 0.00 C ATOM 953 NE1 TRP C 21 -4.894 1.076 -17.118 1.00 0.00 N ATOM 954 CE2 TRP C 21 -5.554 0.866 -15.926 1.00 0.00 C ATOM 955 CE3 TRP C 21 -6.055 2.202 -13.977 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -6.202 -0.226 -15.372 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -6.715 1.095 -13.411 1.00 0.00 C ATOM 958 CH2 TRP C 21 -6.785 -0.118 -14.113 1.00 0.00 C ATOM 0 H TRP C 21 -2.933 6.184 -14.744 1.00 0.00 H new ATOM 0 HA TRP C 21 -2.365 3.829 -16.277 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -4.455 4.653 -14.717 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -5.086 5.128 -16.281 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -3.855 2.772 -18.043 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -4.780 0.368 -17.843 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -6.003 3.134 -13.433 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -6.255 -1.158 -15.915 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -7.168 1.179 -12.434 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -7.291 -0.967 -13.677 1.00 0.00 H new ATOM 969 N TYR C 22 -3.428 6.558 -17.841 1.00 0.00 N ATOM 970 CA TYR C 22 -3.511 7.195 -19.152 1.00 0.00 C ATOM 971 C TYR C 22 -2.121 7.597 -19.643 1.00 0.00 C ATOM 972 O TYR C 22 -1.841 7.559 -20.840 1.00 0.00 O ATOM 973 CB TYR C 22 -4.420 8.442 -19.075 1.00 0.00 C ATOM 974 CG TYR C 22 -5.869 8.021 -19.214 1.00 0.00 C ATOM 975 CD1 TYR C 22 -6.440 7.893 -20.484 1.00 0.00 C ATOM 976 CD2 TYR C 22 -6.636 7.758 -18.071 1.00 0.00 C ATOM 977 CE1 TYR C 22 -7.776 7.504 -20.615 1.00 0.00 C ATOM 978 CE2 TYR C 22 -7.975 7.368 -18.203 1.00 0.00 C ATOM 979 CZ TYR C 22 -8.544 7.241 -19.476 1.00 0.00 C ATOM 980 OH TYR C 22 -9.861 6.857 -19.606 1.00 0.00 O ATOM 0 H TYR C 22 -3.735 7.143 -17.064 1.00 0.00 H new ATOM 0 HA TYR C 22 -3.937 6.481 -19.857 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -4.269 8.957 -18.126 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -4.157 9.146 -19.865 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -5.848 8.095 -21.364 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -6.195 7.856 -17.090 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -8.216 7.406 -21.597 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -8.568 7.165 -17.323 1.00 0.00 H new ATOM 0 HH TYR C 22 -10.249 6.713 -18.718 1.00 0.00 H new