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= 0.0204 USER MOD Single : A 17 MET CE :methyl 151:sc= -0.219 (180deg=-1.17) USER MOD Single : C 15 THR OG1 : rot 34:sc= 0.198 USER MOD Single : C 17 MET CE :methyl 158:sc= -0.105 (180deg=-0.978) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.305 -5.344 5.740 1.00 0.00 N ATOM 11 CA LEU A 2 14.965 -5.512 5.185 1.00 0.00 C ATOM 12 C LEU A 2 14.212 -4.182 5.194 1.00 0.00 C ATOM 13 O LEU A 2 13.781 -3.693 4.145 1.00 0.00 O ATOM 14 CB LEU A 2 14.187 -6.559 6.018 1.00 0.00 C ATOM 15 CG LEU A 2 12.717 -6.647 5.527 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.693 -7.012 4.022 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.951 -7.744 6.355 1.00 0.00 C ATOM 0 HA LEU A 2 15.052 -5.856 4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.667 -7.534 5.930 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.210 -6.286 7.073 1.00 0.00 H new ATOM 0 HG LEU A 2 12.228 -5.683 5.669 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.660 -7.073 3.679 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.219 -6.245 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.183 -7.974 3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.919 -7.806 6.010 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.438 -8.710 6.217 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.965 -7.478 7.412 1.00 0.00 H new ATOM 29 N PHE A 3 14.061 -3.600 6.374 1.00 0.00 N ATOM 30 CA PHE A 3 13.362 -2.333 6.496 1.00 0.00 C ATOM 31 C PHE A 3 14.149 -1.228 5.806 1.00 0.00 C ATOM 32 O PHE A 3 13.569 -0.350 5.170 1.00 0.00 O ATOM 33 CB PHE A 3 13.153 -1.979 7.972 1.00 0.00 C ATOM 34 CG PHE A 3 12.175 -2.953 8.596 1.00 0.00 C ATOM 35 CD1 PHE A 3 10.798 -2.706 8.523 1.00 0.00 C ATOM 36 CD2 PHE A 3 12.646 -4.101 9.248 1.00 0.00 C ATOM 37 CE1 PHE A 3 9.893 -3.607 9.101 1.00 0.00 C ATOM 38 CE2 PHE A 3 11.740 -5.001 9.825 1.00 0.00 C ATOM 39 CZ PHE A 3 10.364 -4.753 9.752 1.00 0.00 C ATOM 0 H PHE A 3 14.410 -3.982 7.253 1.00 0.00 H new ATOM 0 HA PHE A 3 12.389 -2.428 6.015 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.104 -2.014 8.503 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.775 -0.961 8.062 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.434 -1.822 8.021 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.707 -4.292 9.306 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.831 -3.417 9.044 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.103 -5.886 10.326 1.00 0.00 H new ATOM 0 HZ PHE A 3 9.666 -5.446 10.198 1.00 0.00 H new ATOM 49 N GLY A 4 15.466 -1.275 5.928 1.00 0.00 N ATOM 50 CA GLY A 4 16.310 -0.269 5.304 1.00 0.00 C ATOM 51 C GLY A 4 16.081 -0.226 3.794 1.00 0.00 C ATOM 52 O GLY A 4 16.078 0.845 3.188 1.00 0.00 O ATOM 0 H GLY A 4 15.970 -1.993 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.097 0.709 5.736 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.358 -0.488 5.511 1.00 0.00 H new ATOM 56 N ALA A 5 15.886 -1.400 3.193 1.00 0.00 N ATOM 57 CA ALA A 5 15.655 -1.485 1.752 1.00 0.00 C ATOM 58 C ALA A 5 14.346 -0.805 1.376 1.00 0.00 C ATOM 59 O ALA A 5 14.277 -0.080 0.386 1.00 0.00 O ATOM 60 CB ALA A 5 15.609 -2.952 1.317 1.00 0.00 C ATOM 0 H ALA A 5 15.883 -2.298 3.677 1.00 0.00 H new ATOM 0 HA ALA A 5 16.474 -0.977 1.243 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.437 -3.008 0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.557 -3.433 1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.800 -3.462 1.841 1.00 0.00 H new ATOM 66 N ILE A 6 13.310 -1.047 2.170 1.00 0.00 N ATOM 67 CA ILE A 6 12.003 -0.450 1.901 1.00 0.00 C ATOM 68 C ILE A 6 12.041 1.060 2.124 1.00 0.00 C ATOM 69 O ILE A 6 11.527 1.833 1.312 1.00 0.00 O ATOM 70 CB ILE A 6 10.943 -1.076 2.809 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.948 -2.616 2.617 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.555 -0.509 2.446 1.00 0.00 C ATOM 73 CD1 ILE A 6 10.020 -3.285 3.654 1.00 0.00 C ATOM 0 H ILE A 6 13.345 -1.644 2.996 1.00 0.00 H new ATOM 0 HA ILE A 6 11.748 -0.643 0.859 1.00 0.00 H new ATOM 0 HB ILE A 6 11.165 -0.841 3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.618 -2.865 1.608 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.962 -3.000 2.725 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.799 -0.955 3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.557 0.572 2.582 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.327 -0.743 1.406 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.032 -4.365 3.509 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.369 -3.050 4.660 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.003 -2.913 3.526 1.00 0.00 H new ATOM 85 N ALA A 7 12.651 1.471 3.228 1.00 0.00 N ATOM 86 CA ALA A 7 12.751 2.889 3.552 1.00 0.00 C ATOM 87 C ALA A 7 13.631 3.612 2.535 1.00 0.00 C ATOM 88 O ALA A 7 13.284 4.693 2.051 1.00 0.00 O ATOM 89 CB ALA A 7 13.340 3.061 4.965 1.00 0.00 C ATOM 0 H ALA A 7 13.082 0.848 3.911 1.00 0.00 H new ATOM 0 HA ALA A 7 11.752 3.324 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.413 4.122 5.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.692 2.570 5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.333 2.612 5.003 1.00 0.00 H new ATOM 95 N ALA A 8 14.761 3.009 2.213 1.00 0.00 N ATOM 96 CA ALA A 8 15.674 3.597 1.257 1.00 0.00 C ATOM 97 C ALA A 8 15.062 3.593 -0.136 1.00 0.00 C ATOM 98 O ALA A 8 15.378 4.443 -0.962 1.00 0.00 O ATOM 99 CB ALA A 8 16.984 2.824 1.245 1.00 0.00 C ATOM 0 H ALA A 8 15.065 2.115 2.599 1.00 0.00 H new ATOM 0 HA ALA A 8 15.867 4.628 1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.665 3.274 0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.434 2.856 2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.792 1.788 0.967 1.00 0.00 H new ATOM 105 N PHE A 9 14.175 2.634 -0.390 1.00 0.00 N ATOM 106 CA PHE A 9 13.521 2.540 -1.687 1.00 0.00 C ATOM 107 C PHE A 9 12.616 3.751 -1.921 1.00 0.00 C ATOM 108 O PHE A 9 12.584 4.307 -3.003 1.00 0.00 O ATOM 109 CB PHE A 9 12.688 1.243 -1.763 1.00 0.00 C ATOM 110 CG PHE A 9 11.785 1.283 -2.989 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.345 1.296 -4.273 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.391 1.307 -2.835 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.514 1.336 -5.398 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.563 1.347 -3.960 1.00 0.00 C ATOM 115 CZ PHE A 9 10.124 1.361 -5.242 1.00 0.00 C ATOM 0 H PHE A 9 13.896 1.918 0.281 1.00 0.00 H new ATOM 0 HA PHE A 9 14.288 2.522 -2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.349 0.378 -1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.087 1.132 -0.860 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.418 1.275 -4.395 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.957 1.295 -1.846 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.946 1.348 -6.388 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.490 1.367 -3.840 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.484 1.391 -6.111 1.00 0.00 H new ATOM 125 N ILE A 10 11.898 4.140 -0.899 1.00 0.00 N ATOM 126 CA ILE A 10 11.002 5.282 -1.001 1.00 0.00 C ATOM 127 C ILE A 10 11.788 6.598 -1.066 1.00 0.00 C ATOM 128 O ILE A 10 11.318 7.580 -1.646 1.00 0.00 O ATOM 129 CB ILE A 10 10.068 5.310 0.202 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.283 3.982 0.271 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.082 6.484 0.054 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.666 3.824 1.657 1.00 0.00 C ATOM 0 H ILE A 10 11.910 3.689 0.016 1.00 0.00 H new ATOM 0 HA ILE A 10 10.424 5.179 -1.919 1.00 0.00 H new ATOM 0 HB ILE A 10 10.649 5.436 1.115 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.502 3.970 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.947 3.144 0.060 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.412 6.507 0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.637 7.421 0.001 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.498 6.356 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.112 2.886 1.704 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.456 3.817 2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.988 4.656 1.851 1.00 0.00 H new ATOM 144 N GLU A 11 12.976 6.624 -0.447 1.00 0.00 N ATOM 145 CA GLU A 11 13.804 7.845 -0.424 1.00 0.00 C ATOM 146 C GLU A 11 14.783 7.910 -1.616 1.00 0.00 C ATOM 147 O GLU A 11 14.852 8.920 -2.314 1.00 0.00 O ATOM 148 CB GLU A 11 14.610 7.876 0.886 1.00 0.00 C ATOM 149 CG GLU A 11 13.744 8.449 2.008 1.00 0.00 C ATOM 150 CD GLU A 11 12.459 7.642 2.139 1.00 0.00 C ATOM 151 OE1 GLU A 11 11.520 7.944 1.424 1.00 0.00 O ATOM 152 OE2 GLU A 11 12.434 6.734 2.952 1.00 0.00 O ATOM 0 H GLU A 11 13.384 5.826 0.040 1.00 0.00 H new ATOM 0 HA GLU A 11 13.135 8.703 -0.496 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.940 6.870 1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.506 8.483 0.759 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.293 8.428 2.949 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.508 9.493 1.799 1.00 0.00 H new ATOM 159 N GLY A 12 15.549 6.829 -1.821 1.00 0.00 N ATOM 160 CA GLY A 12 16.539 6.790 -2.922 1.00 0.00 C ATOM 161 C GLY A 12 16.092 5.867 -4.035 1.00 0.00 C ATOM 162 O GLY A 12 16.910 5.254 -4.714 1.00 0.00 O ATOM 0 H GLY A 12 15.509 5.982 -1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.685 7.795 -3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.502 6.456 -2.536 1.00 0.00 H new ATOM 166 N GLY A 13 14.787 5.784 -4.227 1.00 0.00 N ATOM 167 CA GLY A 13 14.226 4.940 -5.277 1.00 0.00 C ATOM 168 C GLY A 13 14.941 3.588 -5.351 1.00 0.00 C ATOM 169 O GLY A 13 15.358 3.040 -4.339 1.00 0.00 O ATOM 0 H GLY A 13 14.094 6.288 -3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.164 4.782 -5.090 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.308 5.449 -6.237 1.00 0.00 H new ATOM 173 N TRP A 14 15.072 3.063 -6.562 1.00 0.00 N ATOM 174 CA TRP A 14 15.730 1.773 -6.762 1.00 0.00 C ATOM 175 C TRP A 14 17.138 1.775 -6.159 1.00 0.00 C ATOM 176 O TRP A 14 17.497 0.875 -5.398 1.00 0.00 O ATOM 177 CB TRP A 14 15.817 1.465 -8.248 1.00 0.00 C ATOM 178 CG TRP A 14 16.411 0.114 -8.436 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.726 -0.172 -8.343 1.00 0.00 C ATOM 180 CD2 TRP A 14 15.738 -1.135 -8.747 1.00 0.00 C ATOM 181 NE1 TRP A 14 17.904 -1.524 -8.578 1.00 0.00 N ATOM 182 CE2 TRP A 14 16.705 -2.160 -8.833 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.387 -1.476 -8.963 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.356 -3.472 -9.120 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.031 -2.808 -9.255 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.019 -3.802 -9.332 1.00 0.00 C ATOM 0 H TRP A 14 14.735 3.505 -7.417 1.00 0.00 H new ATOM 0 HA TRP A 14 15.139 1.008 -6.260 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.825 1.505 -8.698 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.426 2.216 -8.752 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.510 0.537 -8.122 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.810 -1.993 -8.565 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.623 -0.715 -8.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.118 -4.235 -9.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 12.995 -3.065 -9.420 1.00 0.00 H new ATOM 0 HH2 TRP A 14 14.743 -4.822 -9.555 1.00 0.00 H new ATOM 197 N THR A 15 17.924 2.789 -6.498 1.00 0.00 N ATOM 198 CA THR A 15 19.289 2.902 -5.979 1.00 0.00 C ATOM 199 C THR A 15 19.292 2.816 -4.455 1.00 0.00 C ATOM 200 O THR A 15 20.173 2.193 -3.860 1.00 0.00 O ATOM 201 CB THR A 15 19.902 4.246 -6.424 1.00 0.00 C ATOM 202 OG1 THR A 15 19.598 4.470 -7.797 1.00 0.00 O ATOM 203 CG2 THR A 15 21.423 4.211 -6.239 1.00 0.00 C ATOM 0 H THR A 15 17.646 3.543 -7.126 1.00 0.00 H new ATOM 0 HA THR A 15 19.883 2.079 -6.376 1.00 0.00 H new ATOM 0 HB THR A 15 19.485 5.050 -5.818 1.00 0.00 H new ATOM 0 HG1 THR A 15 19.985 5.324 -8.083 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.850 5.163 -6.555 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.658 4.039 -5.189 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.844 3.406 -6.842 1.00 0.00 H new ATOM 211 N GLY A 16 18.311 3.434 -3.838 1.00 0.00 N ATOM 212 CA GLY A 16 18.205 3.420 -2.389 1.00 0.00 C ATOM 213 C GLY A 16 17.947 2.006 -1.871 1.00 0.00 C ATOM 214 O GLY A 16 18.428 1.631 -0.805 1.00 0.00 O ATOM 0 H GLY A 16 17.573 3.954 -4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.124 3.810 -1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.396 4.079 -2.074 1.00 0.00 H new ATOM 218 N MET A 17 17.188 1.228 -2.631 1.00 0.00 N ATOM 219 CA MET A 17 16.877 -0.141 -2.228 1.00 0.00 C ATOM 220 C MET A 17 18.148 -0.963 -2.095 1.00 0.00 C ATOM 221 O MET A 17 18.325 -1.690 -1.117 1.00 0.00 O ATOM 222 CB MET A 17 15.955 -0.792 -3.253 1.00 0.00 C ATOM 223 CG MET A 17 15.442 -2.124 -2.709 1.00 0.00 C ATOM 224 SD MET A 17 14.334 -2.892 -3.929 1.00 0.00 S ATOM 225 CE MET A 17 15.577 -3.213 -5.212 1.00 0.00 C ATOM 0 H MET A 17 16.779 1.515 -3.520 1.00 0.00 H new ATOM 0 HA MET A 17 16.377 -0.107 -1.260 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.117 -0.131 -3.474 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.491 -0.952 -4.189 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.279 -2.788 -2.494 1.00 0.00 H new ATOM 0 HG3 MET A 17 14.912 -1.965 -1.770 1.00 0.00 H new ATOM 0 HE1 MET A 17 15.282 -4.087 -5.794 1.00 0.00 H new ATOM 0 HE2 MET A 17 15.652 -2.347 -5.870 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.544 -3.398 -4.744 1.00 0.00 H new ATOM 235 N ILE A 18 19.032 -0.847 -3.079 1.00 0.00 N ATOM 236 CA ILE A 18 20.287 -1.593 -3.052 1.00 0.00 C ATOM 237 C ILE A 18 21.127 -1.188 -1.852 1.00 0.00 C ATOM 238 O ILE A 18 21.616 -2.041 -1.112 1.00 0.00 O ATOM 239 CB ILE A 18 21.080 -1.338 -4.339 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.243 -1.805 -5.551 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.437 -2.127 -4.293 1.00 0.00 C ATOM 242 CD1 ILE A 18 20.948 -1.402 -6.842 1.00 0.00 C ATOM 0 H ILE A 18 18.907 -0.251 -3.897 1.00 0.00 H new ATOM 0 HA ILE A 18 20.050 -2.654 -2.975 1.00 0.00 H new ATOM 0 HB ILE A 18 21.294 -0.273 -4.432 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.110 -2.886 -5.519 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.249 -1.360 -5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 18 22.997 -1.942 -5.210 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.023 -1.793 -3.437 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.235 -3.194 -4.200 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.358 -1.731 -7.697 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.058 -0.318 -6.873 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.933 -1.868 -6.880 1.00 0.00 H new ATOM 254 N ASP A 19 21.298 0.118 -1.664 1.00 0.00 N ATOM 255 CA ASP A 19 22.092 0.620 -0.549 1.00 0.00 C ATOM 256 C ASP A 19 21.481 0.204 0.785 1.00 0.00 C ATOM 257 O ASP A 19 22.192 -0.216 1.699 1.00 0.00 O ATOM 258 CB ASP A 19 22.177 2.145 -0.617 1.00 0.00 C ATOM 259 CG ASP A 19 23.069 2.667 0.503 1.00 0.00 C ATOM 260 OD1 ASP A 19 24.239 2.322 0.512 1.00 0.00 O ATOM 261 OD2 ASP A 19 22.569 3.405 1.336 1.00 0.00 O ATOM 0 H ASP A 19 20.901 0.841 -2.264 1.00 0.00 H new ATOM 0 HA ASP A 19 23.092 0.192 -0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.575 2.453 -1.584 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.180 2.577 -0.531 1.00 0.00 H new ATOM 266 N GLY A 20 20.163 0.323 0.893 1.00 0.00 N ATOM 267 CA GLY A 20 19.475 -0.042 2.122 1.00 0.00 C ATOM 268 C GLY A 20 19.636 -1.525 2.419 1.00 0.00 C ATOM 269 O GLY A 20 19.803 -1.924 3.572 1.00 0.00 O ATOM 0 H GLY A 20 19.555 0.667 0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.871 0.543 2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.416 0.202 2.036 1.00 0.00 H new ATOM 273 N TRP A 21 19.577 -2.343 1.372 1.00 0.00 N ATOM 274 CA TRP A 21 19.712 -3.786 1.534 1.00 0.00 C ATOM 275 C TRP A 21 21.097 -4.140 2.059 1.00 0.00 C ATOM 276 O TRP A 21 21.238 -4.975 2.951 1.00 0.00 O ATOM 277 CB TRP A 21 19.477 -4.488 0.195 1.00 0.00 C ATOM 278 CG TRP A 21 19.593 -5.969 0.380 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.622 -6.728 -0.060 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.670 -6.876 1.044 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.388 -8.046 0.295 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.194 -8.186 0.977 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.433 -6.689 1.695 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.527 -9.271 1.530 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.754 -7.790 2.258 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.306 -9.079 2.171 1.00 0.00 C ATOM 0 H TRP A 21 19.438 -2.034 0.410 1.00 0.00 H new ATOM 0 HA TRP A 21 18.966 -4.121 2.255 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.490 -4.235 -0.192 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.205 -4.145 -0.540 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.485 -6.366 -0.600 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.019 -8.818 0.080 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.004 -5.700 1.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 18.954 -10.261 1.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 15.808 -7.642 2.757 1.00 0.00 H new ATOM 0 HH2 TRP A 21 16.783 -9.921 2.601 1.00 0.00 H new ATOM 365 N PHE B 3 34.031 -3.517 6.442 1.00 0.00 N ATOM 366 CA PHE B 3 33.446 -2.234 6.778 1.00 0.00 C ATOM 367 C PHE B 3 34.129 -1.114 6.000 1.00 0.00 C ATOM 368 O PHE B 3 33.466 -0.272 5.395 1.00 0.00 O ATOM 369 CB PHE B 3 33.586 -1.968 8.278 1.00 0.00 C ATOM 370 CG PHE B 3 32.803 -3.005 9.054 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.411 -2.909 9.140 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.474 -4.061 9.693 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.685 -3.865 9.861 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.748 -5.016 10.412 1.00 0.00 C ATOM 375 CZ PHE B 3 31.353 -4.918 10.498 1.00 0.00 C ATOM 0 HA PHE B 3 32.390 -2.260 6.511 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.637 -2.000 8.567 1.00 0.00 H new ATOM 0 HB3 PHE B 3 33.221 -0.969 8.516 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.895 -2.097 8.650 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.550 -4.135 9.629 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.610 -3.790 9.926 1.00 0.00 H new ATOM 0 HE2 PHE B 3 33.263 -5.830 10.901 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.793 -5.654 11.055 1.00 0.00 H new ATOM 385 N GLY B 4 35.455 -1.112 6.017 1.00 0.00 N ATOM 386 CA GLY B 4 36.215 -0.090 5.307 1.00 0.00 C ATOM 387 C GLY B 4 35.963 -0.167 3.805 1.00 0.00 C ATOM 388 O GLY B 4 35.765 0.847 3.149 1.00 0.00 O ATOM 0 H GLY B 4 36.024 -1.800 6.510 1.00 0.00 H new ATOM 0 HA2 GLY B 4 35.937 0.897 5.676 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.279 -0.217 5.508 1.00 0.00 H new ATOM 392 N ALA B 5 35.972 -1.377 3.273 1.00 0.00 N ATOM 393 CA ALA B 5 35.742 -1.579 1.845 1.00 0.00 C ATOM 394 C ALA B 5 34.465 -0.884 1.397 1.00 0.00 C ATOM 395 O ALA B 5 34.477 -0.086 0.458 1.00 0.00 O ATOM 396 CB ALA B 5 35.630 -3.073 1.548 1.00 0.00 C ATOM 0 H ALA B 5 36.135 -2.234 3.802 1.00 0.00 H new ATOM 0 HA ALA B 5 36.584 -1.152 1.300 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.458 -3.220 0.482 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.554 -3.572 1.839 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.797 -3.494 2.111 1.00 0.00 H new ATOM 402 N ILE B 6 33.369 -1.191 2.067 1.00 0.00 N ATOM 403 CA ILE B 6 32.087 -0.594 1.730 1.00 0.00 C ATOM 404 C ILE B 6 32.116 0.912 1.976 1.00 0.00 C ATOM 405 O ILE B 6 31.612 1.699 1.164 1.00 0.00 O ATOM 406 CB ILE B 6 30.974 -1.231 2.577 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.829 -2.722 2.193 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.645 -0.502 2.312 1.00 0.00 C ATOM 409 CD1 ILE B 6 29.882 -3.440 3.190 1.00 0.00 C ATOM 0 H ILE B 6 33.339 -1.849 2.846 1.00 0.00 H new ATOM 0 HA ILE B 6 31.889 -0.775 0.673 1.00 0.00 H new ATOM 0 HB ILE B 6 31.228 -1.148 3.634 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.436 -2.808 1.180 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.807 -3.203 2.197 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.856 -0.954 2.913 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.747 0.550 2.579 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.389 -0.585 1.256 1.00 0.00 H new ATOM 0 HD11 ILE B 6 29.787 -4.489 2.910 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.292 -3.369 4.197 1.00 0.00 H new ATOM 0 HD13 ILE B 6 28.900 -2.967 3.164 1.00 0.00 H new ATOM 421 N ALA B 7 32.700 1.304 3.100 1.00 0.00 N ATOM 422 CA ALA B 7 32.783 2.716 3.453 1.00 0.00 C ATOM 423 C ALA B 7 33.646 3.469 2.446 1.00 0.00 C ATOM 424 O ALA B 7 33.313 4.577 2.035 1.00 0.00 O ATOM 425 CB ALA B 7 33.375 2.868 4.865 1.00 0.00 C ATOM 0 H ALA B 7 33.121 0.670 3.779 1.00 0.00 H new ATOM 0 HA ALA B 7 31.778 3.139 3.436 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.434 3.925 5.123 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.737 2.354 5.584 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.374 2.432 4.890 1.00 0.00 H new ATOM 431 N ALA B 8 34.750 2.855 2.054 1.00 0.00 N ATOM 432 CA ALA B 8 35.651 3.468 1.096 1.00 0.00 C ATOM 433 C ALA B 8 34.988 3.565 -0.273 1.00 0.00 C ATOM 434 O ALA B 8 35.289 4.460 -1.056 1.00 0.00 O ATOM 435 CB ALA B 8 36.937 2.648 0.989 1.00 0.00 C ATOM 0 H ALA B 8 35.042 1.935 2.384 1.00 0.00 H new ATOM 0 HA ALA B 8 35.892 4.473 1.442 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.608 3.115 0.268 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.424 2.606 1.963 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.697 1.637 0.660 1.00 0.00 H new ATOM 441 N PHE B 9 34.085 2.637 -0.554 1.00 0.00 N ATOM 442 CA PHE B 9 33.392 2.634 -1.829 1.00 0.00 C ATOM 443 C PHE B 9 32.542 3.896 -1.976 1.00 0.00 C ATOM 444 O PHE B 9 32.565 4.553 -3.016 1.00 0.00 O ATOM 445 CB PHE B 9 32.502 1.391 -1.942 1.00 0.00 C ATOM 446 CG PHE B 9 31.982 1.266 -3.361 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.844 0.863 -4.384 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.637 1.548 -3.649 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.368 0.743 -5.695 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.162 1.427 -4.960 1.00 0.00 C ATOM 451 CZ PHE B 9 31.027 1.025 -5.983 1.00 0.00 C ATOM 0 H PHE B 9 33.818 1.883 0.079 1.00 0.00 H new ATOM 0 HA PHE B 9 34.134 2.615 -2.627 1.00 0.00 H new ATOM 0 HB2 PHE B 9 33.068 0.500 -1.672 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.668 1.463 -1.243 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.878 0.644 -4.163 1.00 0.00 H new ATOM 0 HD2 PHE B 9 29.969 1.858 -2.859 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.036 0.433 -6.485 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.128 1.644 -5.182 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.661 0.932 -6.995 1.00 0.00 H new ATOM 461 N ILE B 10 31.788 4.227 -0.925 1.00 0.00 N ATOM 462 CA ILE B 10 30.926 5.415 -0.952 1.00 0.00 C ATOM 463 C ILE B 10 31.726 6.681 -0.614 1.00 0.00 C ATOM 464 O ILE B 10 31.762 7.632 -1.395 1.00 0.00 O ATOM 465 CB ILE B 10 29.786 5.253 0.053 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.038 3.947 -0.232 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.816 6.431 -0.074 1.00 0.00 C ATOM 468 CD1 ILE B 10 28.040 3.677 0.891 1.00 0.00 C ATOM 0 H ILE B 10 31.755 3.698 -0.054 1.00 0.00 H new ATOM 0 HA ILE B 10 30.519 5.517 -1.958 1.00 0.00 H new ATOM 0 HB ILE B 10 30.196 5.228 1.063 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.517 4.015 -1.187 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.744 3.121 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.004 6.313 0.644 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.346 7.362 0.127 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.406 6.458 -1.084 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.507 2.748 0.689 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.573 3.591 1.838 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.326 4.499 0.949 1.00 0.00 H new ATOM 701 N PHE C 3 -1.106 -3.704 6.305 1.00 0.00 N ATOM 702 CA PHE C 3 -1.692 -2.428 6.696 1.00 0.00 C ATOM 703 C PHE C 3 -0.948 -1.271 6.043 1.00 0.00 C ATOM 704 O PHE C 3 -1.563 -0.357 5.495 1.00 0.00 O ATOM 705 CB PHE C 3 -1.645 -2.274 8.219 1.00 0.00 C ATOM 706 CG PHE C 3 -2.539 -3.318 8.860 1.00 0.00 C ATOM 707 CD1 PHE C 3 -3.933 -3.204 8.759 1.00 0.00 C ATOM 708 CD2 PHE C 3 -1.974 -4.400 9.552 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.759 -4.168 9.349 1.00 0.00 C ATOM 710 CE2 PHE C 3 -2.802 -5.364 10.141 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.194 -5.247 10.040 1.00 0.00 C ATOM 0 HA PHE C 3 -2.729 -2.411 6.361 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.621 -2.388 8.575 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -1.972 -1.274 8.505 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.369 -2.372 8.226 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -0.901 -4.490 9.630 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.833 -4.080 9.271 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.367 -6.197 10.673 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.832 -5.990 10.495 1.00 0.00 H new ATOM 721 N GLY C 4 0.378 -1.313 6.110 1.00 0.00 N ATOM 722 CA GLY C 4 1.196 -0.261 5.526 1.00 0.00 C ATOM 723 C GLY C 4 1.036 -0.219 4.015 1.00 0.00 C ATOM 724 O GLY C 4 1.007 0.854 3.415 1.00 0.00 O ATOM 0 H GLY C 4 0.906 -2.061 6.561 1.00 0.00 H new ATOM 0 HA2 GLY C 4 0.914 0.702 5.952 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.243 -0.427 5.780 1.00 0.00 H new ATOM 728 N ALA C 5 0.934 -1.394 3.401 1.00 0.00 N ATOM 729 CA ALA C 5 0.782 -1.476 1.953 1.00 0.00 C ATOM 730 C ALA C 5 -0.512 -0.821 1.511 1.00 0.00 C ATOM 731 O ALA C 5 -0.524 -0.046 0.557 1.00 0.00 O ATOM 732 CB ALA C 5 0.798 -2.938 1.504 1.00 0.00 C ATOM 0 H ALA C 5 0.954 -2.295 3.879 1.00 0.00 H new ATOM 0 HA ALA C 5 1.617 -0.948 1.492 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.684 -2.987 0.421 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.745 -3.396 1.790 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.023 -3.474 1.980 1.00 0.00 H new ATOM 738 N ILE C 6 -1.594 -1.128 2.196 1.00 0.00 N ATOM 739 CA ILE C 6 -2.880 -0.551 1.844 1.00 0.00 C ATOM 740 C ILE C 6 -2.829 0.966 1.984 1.00 0.00 C ATOM 741 O ILE C 6 -3.321 1.699 1.120 1.00 0.00 O ATOM 742 CB ILE C 6 -3.977 -1.122 2.756 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.164 -2.623 2.456 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.306 -0.377 2.502 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.002 -3.272 3.569 1.00 0.00 C ATOM 0 H ILE C 6 -1.613 -1.766 2.991 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.109 -0.804 0.809 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.684 -0.991 3.798 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.658 -2.753 1.493 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.193 -3.114 2.385 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.081 -0.785 3.151 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.175 0.684 2.716 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.601 -0.504 1.460 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.133 -4.333 3.355 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.491 -3.155 4.525 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -5.978 -2.789 3.618 1.00 0.00 H new ATOM 757 N ALA C 7 -2.234 1.432 3.069 1.00 0.00 N ATOM 758 CA ALA C 7 -2.127 2.866 3.307 1.00 0.00 C ATOM 759 C ALA C 7 -1.267 3.521 2.236 1.00 0.00 C ATOM 760 O ALA C 7 -1.623 4.568 1.699 1.00 0.00 O ATOM 761 CB ALA C 7 -1.523 3.126 4.685 1.00 0.00 C ATOM 0 H ALA C 7 -1.820 0.847 3.795 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.127 3.298 3.267 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.448 4.200 4.852 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.160 2.683 5.451 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.530 2.680 4.737 1.00 0.00 H new ATOM 767 N ALA C 8 -0.137 2.903 1.928 1.00 0.00 N ATOM 768 CA ALA C 8 0.761 3.445 0.916 1.00 0.00 C ATOM 769 C ALA C 8 0.032 3.610 -0.416 1.00 0.00 C ATOM 770 O ALA C 8 0.267 4.571 -1.148 1.00 0.00 O ATOM 771 CB ALA C 8 1.956 2.513 0.731 1.00 0.00 C ATOM 0 H ALA C 8 0.179 2.034 2.359 1.00 0.00 H new ATOM 0 HA ALA C 8 1.108 4.423 1.250 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.624 2.923 -0.027 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.493 2.418 1.675 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.606 1.531 0.413 1.00 0.00 H new ATOM 777 N PHE C 9 -0.855 2.670 -0.717 1.00 0.00 N ATOM 778 CA PHE C 9 -1.617 2.721 -1.959 1.00 0.00 C ATOM 779 C PHE C 9 -2.532 3.942 -1.980 1.00 0.00 C ATOM 780 O PHE C 9 -2.667 4.614 -3.005 1.00 0.00 O ATOM 781 CB PHE C 9 -2.462 1.451 -2.101 1.00 0.00 C ATOM 782 CG PHE C 9 -3.069 1.402 -3.491 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.246 1.203 -4.605 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.455 1.558 -3.663 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.803 1.158 -5.890 1.00 0.00 C ATOM 786 CE2 PHE C 9 -5.011 1.512 -4.947 1.00 0.00 C ATOM 787 CZ PHE C 9 -4.184 1.312 -6.061 1.00 0.00 C ATOM 0 H PHE C 9 -1.064 1.868 -0.123 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.916 2.792 -2.791 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.844 0.569 -1.931 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.250 1.439 -1.348 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.181 1.084 -4.474 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.091 1.713 -2.804 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -2.167 1.004 -6.749 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -6.076 1.631 -5.079 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.612 1.277 -7.052 1.00 0.00 H new ATOM 797 N ILE C 10 -3.158 4.224 -0.839 1.00 0.00 N ATOM 798 CA ILE C 10 -4.059 5.370 -0.730 1.00 0.00 C ATOM 799 C ILE C 10 -3.268 6.674 -0.746 1.00 0.00 C ATOM 800 O ILE C 10 -3.666 7.648 -1.389 1.00 0.00 O ATOM 801 CB ILE C 10 -4.878 5.274 0.568 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.779 4.021 0.505 1.00 0.00 C ATOM 803 CG2 ILE C 10 -5.752 6.529 0.719 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.465 3.787 1.875 1.00 0.00 C ATOM 0 H ILE C 10 -3.059 3.679 0.018 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.737 5.360 -1.584 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.205 5.200 1.422 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.534 4.145 -0.272 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.184 3.149 0.234 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.332 6.460 1.639 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.116 7.413 0.757 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.429 6.605 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.098 2.901 1.819 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.705 3.642 2.642 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.076 4.653 2.129 1.00 0.00 H new ATOM 816 N GLU C 11 -2.151 6.686 -0.028 1.00 0.00 N ATOM 817 CA GLU C 11 -1.309 7.877 0.045 1.00 0.00 C ATOM 818 C GLU C 11 -0.880 8.324 -1.357 1.00 0.00 C ATOM 819 O GLU C 11 -0.587 9.498 -1.576 1.00 0.00 O ATOM 820 CB GLU C 11 -0.053 7.588 0.924 1.00 0.00 C ATOM 821 CG GLU C 11 -0.220 8.246 2.310 1.00 0.00 C ATOM 822 CD GLU C 11 -1.519 7.779 2.956 1.00 0.00 C ATOM 823 OE1 GLU C 11 -2.013 6.738 2.560 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.003 8.470 3.838 1.00 0.00 O ATOM 0 H GLU C 11 -1.808 5.890 0.510 1.00 0.00 H new ATOM 0 HA GLU C 11 -1.886 8.682 0.500 1.00 0.00 H new ATOM 0 HB2 GLU C 11 0.083 6.512 1.036 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.841 7.973 0.434 1.00 0.00 H new ATOM 0 HG2 GLU C 11 0.626 7.989 2.948 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -0.225 9.331 2.208 1.00 0.00 H new ATOM 869 N THR C 15 -6.598 9.984 -7.019 1.00 0.00 N ATOM 870 CA THR C 15 -6.662 10.565 -8.360 1.00 0.00 C ATOM 871 C THR C 15 -5.473 10.111 -9.202 1.00 0.00 C ATOM 872 O THR C 15 -5.515 10.165 -10.431 1.00 0.00 O ATOM 873 CB THR C 15 -6.676 12.101 -8.265 1.00 0.00 C ATOM 874 OG1 THR C 15 -7.711 12.508 -7.375 1.00 0.00 O ATOM 875 CG2 THR C 15 -6.925 12.714 -9.658 1.00 0.00 C ATOM 0 HA THR C 15 -7.579 10.223 -8.841 1.00 0.00 H new ATOM 0 HB THR C 15 -5.712 12.446 -7.892 1.00 0.00 H new ATOM 0 HG1 THR C 15 -7.801 11.849 -6.655 1.00 0.00 H new ATOM 0 HG21 THR C 15 -6.933 13.801 -9.581 1.00 0.00 H new ATOM 0 HG22 THR C 15 -6.132 12.405 -10.339 1.00 0.00 H new ATOM 0 HG23 THR C 15 -7.886 12.370 -10.040 1.00 0.00 H new ATOM 883 N GLY C 16 -4.414 9.663 -8.531 1.00 0.00 N ATOM 884 CA GLY C 16 -3.221 9.201 -9.230 1.00 0.00 C ATOM 885 C GLY C 16 -3.523 7.969 -10.066 1.00 0.00 C ATOM 886 O GLY C 16 -3.104 7.870 -11.219 1.00 0.00 O ATOM 0 H GLY C 16 -4.359 9.611 -7.514 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -2.840 9.996 -9.871 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -2.438 8.972 -8.508 1.00 0.00 H new ATOM 890 N MET C 17 -4.250 7.028 -9.476 1.00 0.00 N ATOM 891 CA MET C 17 -4.600 5.797 -10.171 1.00 0.00 C ATOM 892 C MET C 17 -5.388 6.101 -11.444 1.00 0.00 C ATOM 893 O MET C 17 -5.094 5.559 -12.507 1.00 0.00 O ATOM 894 CB MET C 17 -5.428 4.900 -9.251 1.00 0.00 C ATOM 895 CG MET C 17 -5.732 3.578 -9.958 1.00 0.00 C ATOM 896 SD MET C 17 -6.456 2.410 -8.772 1.00 0.00 S ATOM 897 CE MET C 17 -7.977 3.332 -8.433 1.00 0.00 C ATOM 0 H MET C 17 -4.607 7.094 -8.523 1.00 0.00 H new ATOM 0 HA MET C 17 -3.680 5.282 -10.448 1.00 0.00 H new ATOM 0 HB2 MET C 17 -4.885 4.712 -8.325 1.00 0.00 H new ATOM 0 HB3 MET C 17 -6.357 5.400 -8.979 1.00 0.00 H new ATOM 0 HG2 MET C 17 -6.421 3.746 -10.786 1.00 0.00 H new ATOM 0 HG3 MET C 17 -4.818 3.162 -10.383 1.00 0.00 H new ATOM 0 HE1 MET C 17 -8.737 2.652 -8.049 1.00 0.00 H new ATOM 0 HE2 MET C 17 -7.776 4.106 -7.693 1.00 0.00 H new ATOM 0 HE3 MET C 17 -8.335 3.794 -9.353 1.00 0.00 H new ATOM 907 N ILE C 18 -6.387 6.965 -11.332 1.00 0.00 N ATOM 908 CA ILE C 18 -7.200 7.321 -12.488 1.00 0.00 C ATOM 909 C ILE C 18 -6.354 8.044 -13.537 1.00 0.00 C ATOM 910 O ILE C 18 -6.451 7.762 -14.731 1.00 0.00 O ATOM 911 CB ILE C 18 -8.359 8.213 -12.055 1.00 0.00 C ATOM 912 CG1 ILE C 18 -9.192 7.473 -10.992 1.00 0.00 C ATOM 913 CG2 ILE C 18 -9.242 8.534 -13.272 1.00 0.00 C ATOM 914 CD1 ILE C 18 -10.309 8.382 -10.483 1.00 0.00 C ATOM 0 H ILE C 18 -6.653 7.428 -10.463 1.00 0.00 H new ATOM 0 HA ILE C 18 -7.595 6.406 -12.928 1.00 0.00 H new ATOM 0 HB ILE C 18 -7.973 9.143 -11.637 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -9.617 6.564 -11.418 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -8.553 7.169 -10.163 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -10.070 9.171 -12.963 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -8.648 9.051 -14.026 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -9.634 7.608 -13.691 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -10.895 7.853 -9.731 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -9.875 9.278 -10.040 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -10.955 8.664 -11.314 1.00 0.00 H new ATOM 926 N ASP C 19 -5.526 8.978 -13.074 1.00 0.00 N ATOM 927 CA ASP C 19 -4.663 9.742 -13.972 1.00 0.00 C ATOM 928 C ASP C 19 -3.734 8.817 -14.749 1.00 0.00 C ATOM 929 O ASP C 19 -3.578 8.956 -15.962 1.00 0.00 O ATOM 930 CB ASP C 19 -3.827 10.732 -13.165 1.00 0.00 C ATOM 931 CG ASP C 19 -3.080 11.669 -14.104 1.00 0.00 C ATOM 932 OD1 ASP C 19 -2.597 11.196 -15.119 1.00 0.00 O ATOM 933 OD2 ASP C 19 -2.999 12.845 -13.795 1.00 0.00 O ATOM 0 H ASP C 19 -5.434 9.223 -12.088 1.00 0.00 H new ATOM 0 HA ASP C 19 -5.295 10.279 -14.679 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -4.471 11.307 -12.500 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -3.118 10.194 -12.535 1.00 0.00 H new ATOM 938 N GLY C 20 -3.118 7.881 -14.045 1.00 0.00 N ATOM 939 CA GLY C 20 -2.202 6.943 -14.679 1.00 0.00 C ATOM 940 C GLY C 20 -2.941 6.000 -15.612 1.00 0.00 C ATOM 941 O GLY C 20 -2.397 5.572 -16.632 1.00 0.00 O ATOM 0 H GLY C 20 -3.234 7.750 -13.040 1.00 0.00 H new ATOM 0 HA2 GLY C 20 -1.444 7.492 -15.238 1.00 0.00 H new ATOM 0 HA3 GLY C 20 -1.680 6.368 -13.915 1.00 0.00 H new ATOM 945 N TRP C 21 -4.181 5.677 -15.268 1.00 0.00 N ATOM 946 CA TRP C 21 -4.978 4.783 -16.094 1.00 0.00 C ATOM 947 C TRP C 21 -5.137 5.371 -17.505 1.00 0.00 C ATOM 948 O TRP C 21 -4.884 4.697 -18.503 1.00 0.00 O ATOM 949 CB TRP C 21 -6.372 4.574 -15.446 1.00 0.00 C ATOM 950 CG TRP C 21 -6.851 3.177 -15.699 1.00 0.00 C ATOM 951 CD1 TRP C 21 -6.703 2.503 -16.860 1.00 0.00 C ATOM 952 CD2 TRP C 21 -7.544 2.284 -14.792 1.00 0.00 C ATOM 953 NE1 TRP C 21 -7.263 1.248 -16.718 1.00 0.00 N ATOM 954 CE2 TRP C 21 -7.795 1.068 -15.457 1.00 0.00 C ATOM 955 CE3 TRP C 21 -7.978 2.414 -13.457 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -8.450 0.016 -14.834 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -8.642 1.349 -12.823 1.00 0.00 C ATOM 958 CH2 TRP C 21 -8.875 0.151 -13.514 1.00 0.00 C ATOM 0 H TRP C 21 -4.652 6.018 -14.430 1.00 0.00 H new ATOM 0 HA TRP C 21 -4.471 3.821 -16.169 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -6.315 4.759 -14.373 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -7.084 5.291 -15.856 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -6.226 2.882 -17.752 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -7.281 0.542 -17.454 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -7.800 3.334 -12.920 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -8.630 -0.904 -15.370 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -8.974 1.454 -11.801 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -9.383 -0.666 -13.023 1.00 0.00 H new ATOM 969 N TYR C 22 -5.553 6.636 -17.568 1.00 0.00 N ATOM 970 CA TYR C 22 -5.735 7.312 -18.852 1.00 0.00 C ATOM 971 C TYR C 22 -4.380 7.639 -19.483 1.00 0.00 C ATOM 972 O TYR C 22 -4.198 7.500 -20.692 1.00 0.00 O ATOM 973 CB TYR C 22 -6.543 8.613 -18.650 1.00 0.00 C ATOM 974 CG TYR C 22 -8.022 8.289 -18.601 1.00 0.00 C ATOM 975 CD1 TYR C 22 -8.764 8.239 -19.786 1.00 0.00 C ATOM 976 CD2 TYR C 22 -8.648 8.041 -17.373 1.00 0.00 C ATOM 977 CE1 TYR C 22 -10.129 7.938 -19.746 1.00 0.00 C ATOM 978 CE2 TYR C 22 -10.016 7.740 -17.333 1.00 0.00 C ATOM 979 CZ TYR C 22 -10.756 7.690 -18.519 1.00 0.00 C ATOM 980 OH TYR C 22 -12.102 7.393 -18.480 1.00 0.00 O ATOM 0 H TYR C 22 -5.769 7.209 -16.752 1.00 0.00 H new ATOM 0 HA TYR C 22 -6.281 6.646 -19.521 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -6.237 9.104 -17.726 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -6.340 9.310 -19.463 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -8.282 8.433 -20.733 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -8.077 8.082 -16.457 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -10.700 7.897 -20.662 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -10.499 7.547 -16.387 1.00 0.00 H new ATOM 0 HH TYR C 22 -12.378 7.247 -17.551 1.00 0.00 H new