USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=4 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= 0.00301 USER MOD Single : A 17 MET CE :methyl 153:sc= -0.145 (180deg=-1.11) USER MOD Single : C 15 THR OG1 : rot 26:sc= 0.17 USER MOD Single : C 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 15.876 -5.537 5.403 1.00 0.00 N ATOM 11 CA LEU A 2 14.577 -5.486 4.730 1.00 0.00 C ATOM 12 C LEU A 2 13.942 -4.111 4.930 1.00 0.00 C ATOM 13 O LEU A 2 13.431 -3.508 3.983 1.00 0.00 O ATOM 14 CB LEU A 2 13.650 -6.559 5.294 1.00 0.00 C ATOM 15 CG LEU A 2 12.329 -6.602 4.467 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.609 -7.195 3.045 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.267 -7.484 5.220 1.00 0.00 C ATOM 0 HA LEU A 2 14.727 -5.666 3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.142 -7.531 5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.428 -6.348 6.340 1.00 0.00 H new ATOM 0 HG LEU A 2 11.940 -5.590 4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.682 -7.222 2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.337 -6.570 2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.004 -8.206 3.144 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.343 -7.514 4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.654 -8.496 5.339 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.067 -7.054 6.201 1.00 0.00 H new ATOM 29 N PHE A 3 13.981 -3.615 6.180 1.00 0.00 N ATOM 30 CA PHE A 3 13.406 -2.306 6.493 1.00 0.00 C ATOM 31 C PHE A 3 14.193 -1.200 5.801 1.00 0.00 C ATOM 32 O PHE A 3 13.610 -0.325 5.160 1.00 0.00 O ATOM 33 CB PHE A 3 13.408 -2.072 8.009 1.00 0.00 C ATOM 34 CG PHE A 3 12.705 -3.216 8.698 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.318 -3.182 8.864 1.00 0.00 C ATOM 36 CD2 PHE A 3 13.442 -4.310 9.174 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.664 -4.241 9.505 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.789 -5.368 9.814 1.00 0.00 C ATOM 39 CZ PHE A 3 11.401 -5.334 9.979 1.00 0.00 C ATOM 0 H PHE A 3 14.400 -4.097 6.975 1.00 0.00 H new ATOM 0 HA PHE A 3 12.378 -2.288 6.131 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.432 -1.989 8.373 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.909 -1.131 8.243 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.751 -2.339 8.498 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.514 -4.335 9.046 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.592 -4.215 9.634 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.356 -6.211 10.181 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.896 -6.151 10.473 1.00 0.00 H new ATOM 49 N GLY A 4 15.513 -1.240 5.927 1.00 0.00 N ATOM 50 CA GLY A 4 16.352 -0.228 5.298 1.00 0.00 C ATOM 51 C GLY A 4 16.120 -0.203 3.791 1.00 0.00 C ATOM 52 O GLY A 4 16.149 0.856 3.165 1.00 0.00 O ATOM 0 H GLY A 4 16.021 -1.952 6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.131 0.751 5.722 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.401 -0.436 5.507 1.00 0.00 H new ATOM 56 N ALA A 5 15.888 -1.380 3.217 1.00 0.00 N ATOM 57 CA ALA A 5 15.648 -1.493 1.779 1.00 0.00 C ATOM 58 C ALA A 5 14.333 -0.816 1.397 1.00 0.00 C ATOM 59 O ALA A 5 14.265 -0.082 0.414 1.00 0.00 O ATOM 60 CB ALA A 5 15.596 -2.969 1.378 1.00 0.00 C ATOM 0 H ALA A 5 15.861 -2.266 3.721 1.00 0.00 H new ATOM 0 HA ALA A 5 16.464 -0.997 1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.417 -3.049 0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.544 -3.446 1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.789 -3.465 1.918 1.00 0.00 H new ATOM 66 N ILE A 6 13.293 -1.073 2.179 1.00 0.00 N ATOM 67 CA ILE A 6 11.982 -0.484 1.908 1.00 0.00 C ATOM 68 C ILE A 6 12.016 1.027 2.145 1.00 0.00 C ATOM 69 O ILE A 6 11.491 1.804 1.345 1.00 0.00 O ATOM 70 CB ILE A 6 10.916 -1.133 2.817 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.764 -2.617 2.446 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.559 -0.425 2.630 1.00 0.00 C ATOM 73 CD1 ILE A 6 9.970 -3.336 3.537 1.00 0.00 C ATOM 0 H ILE A 6 13.327 -1.679 2.999 1.00 0.00 H new ATOM 0 HA ILE A 6 11.726 -0.669 0.865 1.00 0.00 H new ATOM 0 HB ILE A 6 11.231 -1.039 3.856 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.254 -2.713 1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.746 -3.077 2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.814 -0.890 3.275 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.659 0.628 2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.243 -0.512 1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.862 -4.388 3.275 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.498 -3.251 4.487 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.983 -2.882 3.628 1.00 0.00 H new ATOM 85 N ALA A 7 12.633 1.435 3.244 1.00 0.00 N ATOM 86 CA ALA A 7 12.724 2.849 3.574 1.00 0.00 C ATOM 87 C ALA A 7 13.600 3.581 2.556 1.00 0.00 C ATOM 88 O ALA A 7 13.240 4.654 2.064 1.00 0.00 O ATOM 89 CB ALA A 7 13.313 3.021 4.995 1.00 0.00 C ATOM 0 H ALA A 7 13.076 0.811 3.919 1.00 0.00 H new ATOM 0 HA ALA A 7 11.723 3.279 3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.378 4.082 5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.668 2.524 5.719 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.308 2.578 5.032 1.00 0.00 H new ATOM 95 N ALA A 8 14.738 2.994 2.244 1.00 0.00 N ATOM 96 CA ALA A 8 15.648 3.590 1.291 1.00 0.00 C ATOM 97 C ALA A 8 15.042 3.585 -0.108 1.00 0.00 C ATOM 98 O ALA A 8 15.373 4.428 -0.938 1.00 0.00 O ATOM 99 CB ALA A 8 16.957 2.825 1.282 1.00 0.00 C ATOM 0 H ALA A 8 15.053 2.107 2.636 1.00 0.00 H new ATOM 0 HA ALA A 8 15.831 4.623 1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.639 3.278 0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.404 2.857 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.771 1.788 1.002 1.00 0.00 H new ATOM 105 N PHE A 9 14.144 2.636 -0.362 1.00 0.00 N ATOM 106 CA PHE A 9 13.494 2.540 -1.663 1.00 0.00 C ATOM 107 C PHE A 9 12.608 3.760 -1.910 1.00 0.00 C ATOM 108 O PHE A 9 12.574 4.299 -3.001 1.00 0.00 O ATOM 109 CB PHE A 9 12.647 1.253 -1.733 1.00 0.00 C ATOM 110 CG PHE A 9 11.776 1.277 -2.980 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.366 1.199 -4.246 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.382 1.377 -2.863 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.567 1.223 -5.394 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.584 1.400 -4.010 1.00 0.00 C ATOM 115 CZ PHE A 9 10.175 1.324 -5.276 1.00 0.00 C ATOM 0 H PHE A 9 13.853 1.928 0.312 1.00 0.00 H new ATOM 0 HA PHE A 9 14.263 2.506 -2.435 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.298 0.379 -1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.023 1.169 -0.844 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.439 1.120 -4.337 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.925 1.436 -1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.023 1.164 -6.371 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.511 1.476 -3.919 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.558 1.343 -6.162 1.00 0.00 H new ATOM 125 N ILE A 10 11.907 4.178 -0.887 1.00 0.00 N ATOM 126 CA ILE A 10 11.025 5.336 -0.996 1.00 0.00 C ATOM 127 C ILE A 10 11.829 6.641 -1.120 1.00 0.00 C ATOM 128 O ILE A 10 11.397 7.581 -1.787 1.00 0.00 O ATOM 129 CB ILE A 10 10.122 5.415 0.227 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.320 4.116 0.348 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.159 6.591 0.071 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.590 4.090 1.688 1.00 0.00 C ATOM 0 H ILE A 10 11.922 3.741 0.035 1.00 0.00 H new ATOM 0 HA ILE A 10 10.422 5.215 -1.896 1.00 0.00 H new ATOM 0 HB ILE A 10 10.729 5.556 1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.603 4.041 -0.470 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.986 3.257 0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.511 6.649 0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.727 7.517 -0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.551 6.447 -0.822 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.019 3.165 1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.316 4.145 2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.912 4.942 1.750 1.00 0.00 H new ATOM 144 N GLU A 11 12.988 6.701 -0.455 1.00 0.00 N ATOM 145 CA GLU A 11 13.828 7.916 -0.482 1.00 0.00 C ATOM 146 C GLU A 11 14.822 7.919 -1.668 1.00 0.00 C ATOM 147 O GLU A 11 14.912 8.900 -2.402 1.00 0.00 O ATOM 148 CB GLU A 11 14.624 8.011 0.843 1.00 0.00 C ATOM 149 CG GLU A 11 13.826 8.826 1.874 1.00 0.00 C ATOM 150 CD GLU A 11 12.519 8.115 2.197 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.556 6.915 2.404 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.499 8.783 2.235 1.00 0.00 O ATOM 0 H GLU A 11 13.367 5.936 0.103 1.00 0.00 H new ATOM 0 HA GLU A 11 13.165 8.773 -0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.823 7.012 1.231 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.591 8.481 0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.414 8.955 2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.621 9.823 1.483 1.00 0.00 H new ATOM 159 N GLY A 12 15.575 6.825 -1.827 1.00 0.00 N ATOM 160 CA GLY A 12 16.578 6.745 -2.919 1.00 0.00 C ATOM 161 C GLY A 12 16.142 5.792 -4.014 1.00 0.00 C ATOM 162 O GLY A 12 16.971 5.165 -4.664 1.00 0.00 O ATOM 0 H GLY A 12 15.520 5.996 -1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.735 7.737 -3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.534 6.417 -2.511 1.00 0.00 H new ATOM 166 N GLY A 13 14.842 5.700 -4.227 1.00 0.00 N ATOM 167 CA GLY A 13 14.309 4.821 -5.270 1.00 0.00 C ATOM 168 C GLY A 13 15.065 3.489 -5.312 1.00 0.00 C ATOM 169 O GLY A 13 15.472 2.964 -4.282 1.00 0.00 O ATOM 0 H GLY A 13 14.136 6.215 -3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.251 4.636 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.383 5.315 -6.239 1.00 0.00 H new ATOM 173 N TRP A 14 15.242 2.955 -6.510 1.00 0.00 N ATOM 174 CA TRP A 14 15.943 1.683 -6.678 1.00 0.00 C ATOM 175 C TRP A 14 17.350 1.743 -6.065 1.00 0.00 C ATOM 176 O TRP A 14 17.782 0.809 -5.388 1.00 0.00 O ATOM 177 CB TRP A 14 16.046 1.346 -8.157 1.00 0.00 C ATOM 178 CG TRP A 14 16.675 0.011 -8.315 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.999 -0.233 -8.245 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.036 -1.267 -8.568 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.213 -1.584 -8.439 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.030 -2.263 -8.642 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.692 -1.657 -8.739 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.717 -3.594 -8.876 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.372 -3.009 -8.977 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.389 -3.973 -9.045 1.00 0.00 C ATOM 0 H TRP A 14 14.914 3.377 -7.379 1.00 0.00 H new ATOM 0 HA TRP A 14 15.375 0.909 -6.162 1.00 0.00 H new ATOM 0 HB2 TRP A 14 15.056 1.350 -8.612 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.637 2.102 -8.673 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.766 0.506 -8.067 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.133 -2.025 -8.433 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.906 -0.918 -8.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.502 -4.334 -8.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.341 -3.304 -9.107 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.141 -5.008 -9.228 1.00 0.00 H new ATOM 197 N THR A 15 18.049 2.843 -6.303 1.00 0.00 N ATOM 198 CA THR A 15 19.403 3.022 -5.766 1.00 0.00 C ATOM 199 C THR A 15 19.403 2.904 -4.245 1.00 0.00 C ATOM 200 O THR A 15 20.306 2.301 -3.659 1.00 0.00 O ATOM 201 CB THR A 15 19.936 4.401 -6.172 1.00 0.00 C ATOM 202 OG1 THR A 15 19.707 4.605 -7.564 1.00 0.00 O ATOM 203 CG2 THR A 15 21.433 4.480 -5.885 1.00 0.00 C ATOM 0 H THR A 15 17.709 3.626 -6.861 1.00 0.00 H new ATOM 0 HA THR A 15 20.044 2.241 -6.175 1.00 0.00 H new ATOM 0 HB THR A 15 19.419 5.171 -5.599 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.045 5.487 -7.825 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.808 5.462 -6.175 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.608 4.325 -4.820 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.954 3.710 -6.454 1.00 0.00 H new ATOM 211 N GLY A 16 18.402 3.472 -3.619 1.00 0.00 N ATOM 212 CA GLY A 16 18.294 3.424 -2.170 1.00 0.00 C ATOM 213 C GLY A 16 18.039 1.997 -1.686 1.00 0.00 C ATOM 214 O GLY A 16 18.539 1.589 -0.639 1.00 0.00 O ATOM 0 H GLY A 16 17.647 3.975 -4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.211 3.806 -1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.483 4.074 -1.841 1.00 0.00 H new ATOM 218 N MET A 17 17.261 1.244 -2.455 1.00 0.00 N ATOM 219 CA MET A 17 16.946 -0.137 -2.086 1.00 0.00 C ATOM 220 C MET A 17 18.222 -0.956 -1.950 1.00 0.00 C ATOM 221 O MET A 17 18.397 -1.686 -0.972 1.00 0.00 O ATOM 222 CB MET A 17 16.039 -0.770 -3.142 1.00 0.00 C ATOM 223 CG MET A 17 15.537 -2.125 -2.643 1.00 0.00 C ATOM 224 SD MET A 17 14.448 -2.864 -3.889 1.00 0.00 S ATOM 225 CE MET A 17 15.709 -3.171 -5.154 1.00 0.00 C ATOM 0 H MET A 17 16.839 1.559 -3.329 1.00 0.00 H new ATOM 0 HA MET A 17 16.429 -0.127 -1.127 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.195 -0.113 -3.352 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.585 -0.895 -4.077 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.380 -2.786 -2.444 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.000 -2.002 -1.703 1.00 0.00 H new ATOM 0 HE1 MET A 17 15.402 -4.011 -5.777 1.00 0.00 H new ATOM 0 HE2 MET A 17 15.826 -2.283 -5.775 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.658 -3.404 -4.672 1.00 0.00 H new ATOM 235 N ILE A 18 19.108 -0.834 -2.926 1.00 0.00 N ATOM 236 CA ILE A 18 20.363 -1.575 -2.893 1.00 0.00 C ATOM 237 C ILE A 18 21.192 -1.171 -1.677 1.00 0.00 C ATOM 238 O ILE A 18 21.677 -2.024 -0.938 1.00 0.00 O ATOM 239 CB ILE A 18 21.166 -1.306 -4.176 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.389 -1.832 -5.382 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.526 -2.021 -4.098 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.098 -1.412 -6.663 1.00 0.00 C ATOM 0 H ILE A 18 18.986 -0.236 -3.743 1.00 0.00 H new ATOM 0 HA ILE A 18 20.133 -2.638 -2.825 1.00 0.00 H new ATOM 0 HB ILE A 18 21.326 -0.233 -4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.314 -2.918 -5.334 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.372 -1.441 -5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.092 -1.828 -5.009 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.084 -1.649 -3.239 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.367 -3.094 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.545 -1.786 -7.524 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.150 -0.324 -6.710 1.00 0.00 H new ATOM 0 HD13 ILE A 18 22.107 -1.824 -6.672 1.00 0.00 H new ATOM 254 N ASP A 19 21.358 0.131 -1.483 1.00 0.00 N ATOM 255 CA ASP A 19 22.140 0.627 -0.359 1.00 0.00 C ATOM 256 C ASP A 19 21.485 0.252 0.971 1.00 0.00 C ATOM 257 O ASP A 19 22.167 -0.131 1.928 1.00 0.00 O ATOM 258 CB ASP A 19 22.278 2.146 -0.451 1.00 0.00 C ATOM 259 CG ASP A 19 23.213 2.653 0.640 1.00 0.00 C ATOM 260 OD1 ASP A 19 23.710 1.835 1.396 1.00 0.00 O ATOM 261 OD2 ASP A 19 23.419 3.854 0.705 1.00 0.00 O ATOM 0 H ASP A 19 20.966 0.856 -2.083 1.00 0.00 H new ATOM 0 HA ASP A 19 23.127 0.166 -0.402 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.665 2.425 -1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.299 2.615 -0.349 1.00 0.00 H new ATOM 266 N GLY A 20 20.161 0.366 1.028 1.00 0.00 N ATOM 267 CA GLY A 20 19.434 0.042 2.244 1.00 0.00 C ATOM 268 C GLY A 20 19.597 -1.423 2.606 1.00 0.00 C ATOM 269 O GLY A 20 19.759 -1.769 3.777 1.00 0.00 O ATOM 0 H GLY A 20 19.577 0.678 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.794 0.664 3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.377 0.271 2.111 1.00 0.00 H new ATOM 273 N TRP A 21 19.549 -2.287 1.596 1.00 0.00 N ATOM 274 CA TRP A 21 19.688 -3.720 1.825 1.00 0.00 C ATOM 275 C TRP A 21 21.056 -4.036 2.420 1.00 0.00 C ATOM 276 O TRP A 21 21.167 -4.811 3.369 1.00 0.00 O ATOM 277 CB TRP A 21 19.513 -4.482 0.511 1.00 0.00 C ATOM 278 CG TRP A 21 19.666 -5.954 0.763 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.704 -6.708 0.342 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.777 -6.849 1.485 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.506 -8.013 0.761 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.331 -8.148 1.469 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.550 -6.662 2.148 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.701 -9.221 2.082 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.908 -7.751 2.773 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.488 -9.028 2.736 1.00 0.00 C ATOM 0 H TRP A 21 19.416 -2.022 0.620 1.00 0.00 H new ATOM 0 HA TRP A 21 18.916 -4.032 2.529 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.531 -4.275 0.086 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.252 -4.148 -0.217 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.550 -6.352 -0.228 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.150 -8.780 0.569 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.099 -5.681 2.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.150 -10.203 2.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 15.967 -7.602 3.282 1.00 0.00 H new ATOM 0 HH2 TRP A 21 16.994 -9.860 3.215 1.00 0.00 H new ATOM 365 N PHE B 3 34.298 -3.312 6.598 1.00 0.00 N ATOM 366 CA PHE B 3 33.660 -2.031 6.861 1.00 0.00 C ATOM 367 C PHE B 3 34.256 -0.946 5.968 1.00 0.00 C ATOM 368 O PHE B 3 33.534 -0.154 5.358 1.00 0.00 O ATOM 369 CB PHE B 3 33.861 -1.653 8.327 1.00 0.00 C ATOM 370 CG PHE B 3 33.258 -2.724 9.206 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.877 -2.743 9.437 1.00 0.00 C ATOM 372 CD2 PHE B 3 34.080 -3.698 9.789 1.00 0.00 C ATOM 373 CE1 PHE B 3 31.318 -3.736 10.251 1.00 0.00 C ATOM 374 CE2 PHE B 3 33.521 -4.690 10.601 1.00 0.00 C ATOM 375 CZ PHE B 3 32.140 -4.710 10.833 1.00 0.00 C ATOM 0 HA PHE B 3 32.595 -2.117 6.646 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.924 -1.544 8.544 1.00 0.00 H new ATOM 0 HB3 PHE B 3 33.393 -0.691 8.534 1.00 0.00 H new ATOM 0 HD1 PHE B 3 31.244 -1.992 8.988 1.00 0.00 H new ATOM 0 HD2 PHE B 3 35.145 -3.682 9.611 1.00 0.00 H new ATOM 0 HE1 PHE B 3 30.253 -3.751 10.430 1.00 0.00 H new ATOM 0 HE2 PHE B 3 34.155 -5.441 11.049 1.00 0.00 H new ATOM 0 HZ PHE B 3 31.709 -5.476 11.460 1.00 0.00 H new ATOM 385 N GLY B 4 35.581 -0.922 5.908 1.00 0.00 N ATOM 386 CA GLY B 4 36.300 0.060 5.099 1.00 0.00 C ATOM 387 C GLY B 4 36.022 -0.140 3.612 1.00 0.00 C ATOM 388 O GLY B 4 35.918 0.820 2.859 1.00 0.00 O ATOM 0 H GLY B 4 36.184 -1.573 6.411 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.003 1.066 5.395 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.370 -0.025 5.286 1.00 0.00 H new ATOM 392 N ALA B 5 35.901 -1.396 3.200 1.00 0.00 N ATOM 393 CA ALA B 5 35.632 -1.710 1.801 1.00 0.00 C ATOM 394 C ALA B 5 34.323 -1.063 1.351 1.00 0.00 C ATOM 395 O ALA B 5 34.283 -0.353 0.347 1.00 0.00 O ATOM 396 CB ALA B 5 35.547 -3.236 1.617 1.00 0.00 C ATOM 0 H ALA B 5 35.984 -2.209 3.810 1.00 0.00 H new ATOM 0 HA ALA B 5 36.445 -1.316 1.192 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.346 -3.466 0.571 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.492 -3.691 1.913 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.743 -3.633 2.237 1.00 0.00 H new ATOM 402 N ILE B 6 33.258 -1.313 2.102 1.00 0.00 N ATOM 403 CA ILE B 6 31.953 -0.749 1.774 1.00 0.00 C ATOM 404 C ILE B 6 31.951 0.768 1.992 1.00 0.00 C ATOM 405 O ILE B 6 31.451 1.532 1.154 1.00 0.00 O ATOM 406 CB ILE B 6 30.868 -1.401 2.650 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.938 -2.936 2.488 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.483 -0.906 2.209 1.00 0.00 C ATOM 409 CD1 ILE B 6 30.050 -3.619 3.554 1.00 0.00 C ATOM 0 H ILE B 6 33.270 -1.898 2.937 1.00 0.00 H new ATOM 0 HA ILE B 6 31.742 -0.951 0.724 1.00 0.00 H new ATOM 0 HB ILE B 6 31.033 -1.132 3.693 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.606 -3.220 1.489 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.969 -3.274 2.590 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.716 -1.369 2.830 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.432 0.177 2.317 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.316 -1.175 1.166 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.104 -4.701 3.434 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.401 -3.346 4.549 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.018 -3.292 3.432 1.00 0.00 H new ATOM 421 N ALA B 7 32.504 1.196 3.119 1.00 0.00 N ATOM 422 CA ALA B 7 32.555 2.620 3.440 1.00 0.00 C ATOM 423 C ALA B 7 33.424 3.371 2.437 1.00 0.00 C ATOM 424 O ALA B 7 33.007 4.374 1.868 1.00 0.00 O ATOM 425 CB ALA B 7 33.120 2.814 4.845 1.00 0.00 C ATOM 0 H ALA B 7 32.921 0.586 3.822 1.00 0.00 H new ATOM 0 HA ALA B 7 31.541 3.018 3.392 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.156 3.878 5.079 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.482 2.305 5.567 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.126 2.398 4.893 1.00 0.00 H new ATOM 431 N ALA B 8 34.633 2.872 2.231 1.00 0.00 N ATOM 432 CA ALA B 8 35.559 3.503 1.296 1.00 0.00 C ATOM 433 C ALA B 8 34.940 3.594 -0.085 1.00 0.00 C ATOM 434 O ALA B 8 35.211 4.527 -0.833 1.00 0.00 O ATOM 435 CB ALA B 8 36.858 2.709 1.218 1.00 0.00 C ATOM 0 H ALA B 8 34.996 2.039 2.693 1.00 0.00 H new ATOM 0 HA ALA B 8 35.774 4.509 1.658 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.538 3.192 0.517 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.321 2.670 2.204 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.645 1.696 0.877 1.00 0.00 H new ATOM 441 N PHE B 9 34.105 2.617 -0.422 1.00 0.00 N ATOM 442 CA PHE B 9 33.460 2.604 -1.722 1.00 0.00 C ATOM 443 C PHE B 9 32.725 3.920 -1.965 1.00 0.00 C ATOM 444 O PHE B 9 32.901 4.558 -3.003 1.00 0.00 O ATOM 445 CB PHE B 9 32.461 1.429 -1.805 1.00 0.00 C ATOM 446 CG PHE B 9 32.150 1.119 -3.259 1.00 0.00 C ATOM 447 CD1 PHE B 9 31.139 1.824 -3.926 1.00 0.00 C ATOM 448 CD2 PHE B 9 32.871 0.125 -3.933 1.00 0.00 C ATOM 449 CE1 PHE B 9 30.851 1.535 -5.266 1.00 0.00 C ATOM 450 CE2 PHE B 9 32.584 -0.163 -5.271 1.00 0.00 C ATOM 451 CZ PHE B 9 31.573 0.542 -5.938 1.00 0.00 C ATOM 0 H PHE B 9 33.863 1.832 0.183 1.00 0.00 H new ATOM 0 HA PHE B 9 34.226 2.481 -2.487 1.00 0.00 H new ATOM 0 HB2 PHE B 9 32.880 0.549 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.544 1.682 -1.273 1.00 0.00 H new ATOM 0 HD1 PHE B 9 30.582 2.590 -3.407 1.00 0.00 H new ATOM 0 HD2 PHE B 9 33.649 -0.419 -3.419 1.00 0.00 H new ATOM 0 HE1 PHE B 9 30.072 2.078 -5.780 1.00 0.00 H new ATOM 0 HE2 PHE B 9 33.141 -0.929 -5.790 1.00 0.00 H new ATOM 0 HZ PHE B 9 31.351 0.319 -6.971 1.00 0.00 H new ATOM 461 N ILE B 10 31.893 4.318 -1.000 1.00 0.00 N ATOM 462 CA ILE B 10 31.121 5.568 -1.126 1.00 0.00 C ATOM 463 C ILE B 10 31.920 6.766 -0.600 1.00 0.00 C ATOM 464 O ILE B 10 31.938 7.828 -1.219 1.00 0.00 O ATOM 465 CB ILE B 10 29.805 5.453 -0.339 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.076 4.149 -0.739 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.898 6.669 -0.657 1.00 0.00 C ATOM 468 CD1 ILE B 10 27.897 3.903 0.221 1.00 0.00 C ATOM 0 H ILE B 10 31.734 3.805 -0.133 1.00 0.00 H new ATOM 0 HA ILE B 10 30.909 5.727 -2.183 1.00 0.00 H new ATOM 0 HB ILE B 10 30.025 5.435 0.729 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.714 4.222 -1.765 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.768 3.308 -0.704 1.00 0.00 H new ATOM 0 HG21 ILE B 10 27.966 6.584 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.409 7.589 -0.373 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.679 6.691 -1.725 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.384 2.984 -0.061 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.271 3.811 1.241 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.201 4.740 0.164 1.00 0.00 H new ATOM 701 N PHE C 3 -0.855 -3.837 6.157 1.00 0.00 N ATOM 702 CA PHE C 3 -1.571 -2.621 6.510 1.00 0.00 C ATOM 703 C PHE C 3 -0.851 -1.403 5.953 1.00 0.00 C ATOM 704 O PHE C 3 -1.486 -0.448 5.501 1.00 0.00 O ATOM 705 CB PHE C 3 -1.703 -2.493 8.031 1.00 0.00 C ATOM 706 CG PHE C 3 -2.623 -3.577 8.557 1.00 0.00 C ATOM 707 CD1 PHE C 3 -3.984 -3.563 8.225 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.114 -4.595 9.379 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.834 -4.562 8.710 1.00 0.00 C ATOM 710 CE2 PHE C 3 -2.966 -5.595 9.865 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.326 -5.579 9.530 1.00 0.00 C ATOM 0 HA PHE C 3 -2.569 -2.676 6.075 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.722 -2.576 8.499 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.097 -1.510 8.290 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.377 -2.780 7.594 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -1.065 -4.607 9.637 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.883 -4.550 8.453 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.575 -6.378 10.498 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.983 -6.350 9.904 1.00 0.00 H new ATOM 721 N GLY C 4 0.488 -1.435 5.973 1.00 0.00 N ATOM 722 CA GLY C 4 1.263 -0.321 5.452 1.00 0.00 C ATOM 723 C GLY C 4 1.047 -0.182 3.951 1.00 0.00 C ATOM 724 O GLY C 4 1.076 0.921 3.409 1.00 0.00 O ATOM 0 H GLY C 4 1.042 -2.209 6.339 1.00 0.00 H new ATOM 0 HA2 GLY C 4 0.971 0.601 5.955 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.321 -0.476 5.661 1.00 0.00 H new ATOM 728 N ALA C 5 0.831 -1.316 3.285 1.00 0.00 N ATOM 729 CA ALA C 5 0.612 -1.319 1.839 1.00 0.00 C ATOM 730 C ALA C 5 -0.715 -0.665 1.487 1.00 0.00 C ATOM 731 O ALA C 5 -0.793 0.122 0.545 1.00 0.00 O ATOM 732 CB ALA C 5 0.627 -2.754 1.314 1.00 0.00 C ATOM 0 H ALA C 5 0.803 -2.238 3.720 1.00 0.00 H new ATOM 0 HA ALA C 5 1.415 -0.748 1.373 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.463 -2.749 0.236 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.592 -3.211 1.532 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.164 -3.327 1.798 1.00 0.00 H new ATOM 738 N ILE C 6 -1.747 -0.987 2.237 1.00 0.00 N ATOM 739 CA ILE C 6 -3.061 -0.414 1.980 1.00 0.00 C ATOM 740 C ILE C 6 -3.011 1.099 2.143 1.00 0.00 C ATOM 741 O ILE C 6 -3.600 1.840 1.350 1.00 0.00 O ATOM 742 CB ILE C 6 -4.094 -1.011 2.943 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.295 -2.494 2.616 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.435 -0.273 2.794 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.086 -3.159 3.738 1.00 0.00 C ATOM 0 H ILE C 6 -1.708 -1.636 3.023 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.354 -0.651 0.957 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.735 -0.903 3.966 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.826 -2.600 1.670 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.329 -2.985 2.497 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.165 -0.702 3.481 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.297 0.783 3.025 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.796 -0.377 1.771 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.229 -4.214 3.506 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.537 -3.065 4.675 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.057 -2.674 3.836 1.00 0.00 H new ATOM 757 N ALA C 7 -2.297 1.552 3.168 1.00 0.00 N ATOM 758 CA ALA C 7 -2.167 2.984 3.423 1.00 0.00 C ATOM 759 C ALA C 7 -1.274 3.628 2.373 1.00 0.00 C ATOM 760 O ALA C 7 -1.597 4.689 1.839 1.00 0.00 O ATOM 761 CB ALA C 7 -1.579 3.224 4.829 1.00 0.00 C ATOM 0 H ALA C 7 -1.803 0.955 3.831 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.157 3.437 3.371 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.487 4.295 5.007 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.239 2.787 5.579 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.595 2.759 4.896 1.00 0.00 H new ATOM 767 N ALA C 8 -0.144 2.985 2.079 1.00 0.00 N ATOM 768 CA ALA C 8 0.783 3.511 1.093 1.00 0.00 C ATOM 769 C ALA C 8 0.120 3.599 -0.282 1.00 0.00 C ATOM 770 O ALA C 8 0.397 4.516 -1.058 1.00 0.00 O ATOM 771 CB ALA C 8 2.014 2.607 1.009 1.00 0.00 C ATOM 0 H ALA C 8 0.145 2.106 2.509 1.00 0.00 H new ATOM 0 HA ALA C 8 1.082 4.513 1.401 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.708 3.005 0.268 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.505 2.569 1.982 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.708 1.602 0.717 1.00 0.00 H new ATOM 777 N PHE C 9 -0.748 2.640 -0.580 1.00 0.00 N ATOM 778 CA PHE C 9 -1.437 2.619 -1.866 1.00 0.00 C ATOM 779 C PHE C 9 -2.381 3.821 -2.000 1.00 0.00 C ATOM 780 O PHE C 9 -2.393 4.500 -3.030 1.00 0.00 O ATOM 781 CB PHE C 9 -2.238 1.322 -2.010 1.00 0.00 C ATOM 782 CG PHE C 9 -2.730 1.188 -3.435 1.00 0.00 C ATOM 783 CD1 PHE C 9 -1.832 0.846 -4.454 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.081 1.407 -3.739 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.284 0.725 -5.775 1.00 0.00 C ATOM 786 CE2 PHE C 9 -4.532 1.285 -5.057 1.00 0.00 C ATOM 787 CZ PHE C 9 -3.633 0.944 -6.075 1.00 0.00 C ATOM 0 H PHE C 9 -0.991 1.872 0.045 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.687 2.674 -2.655 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.616 0.467 -1.747 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.083 1.325 -1.321 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -0.791 0.676 -4.222 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -4.774 1.670 -2.954 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -1.591 0.463 -6.561 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -5.573 1.454 -5.290 1.00 0.00 H new ATOM 0 HZ PHE C 9 -3.981 0.850 -7.093 1.00 0.00 H new ATOM 797 N ILE C 10 -3.166 4.076 -0.955 1.00 0.00 N ATOM 798 CA ILE C 10 -4.099 5.197 -0.973 1.00 0.00 C ATOM 799 C ILE C 10 -3.344 6.523 -0.933 1.00 0.00 C ATOM 800 O ILE C 10 -3.665 7.455 -1.671 1.00 0.00 O ATOM 801 CB ILE C 10 -5.055 5.107 0.227 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.956 3.864 0.063 1.00 0.00 C ATOM 803 CG2 ILE C 10 -5.930 6.377 0.289 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.769 3.642 1.339 1.00 0.00 C ATOM 0 H ILE C 10 -3.174 3.528 -0.095 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.676 5.150 -1.896 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.480 5.024 1.149 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.625 3.998 -0.787 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.345 2.986 -0.148 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.607 6.311 1.141 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.292 7.254 0.400 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.510 6.464 -0.630 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.403 2.764 1.218 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -6.092 3.488 2.179 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.392 4.516 1.530 1.00 0.00 H new ATOM 816 N GLU C 11 -2.343 6.599 -0.063 1.00 0.00 N ATOM 817 CA GLU C 11 -1.552 7.816 0.071 1.00 0.00 C ATOM 818 C GLU C 11 -0.870 8.174 -1.258 1.00 0.00 C ATOM 819 O GLU C 11 -0.165 9.180 -1.350 1.00 0.00 O ATOM 820 CB GLU C 11 -0.484 7.630 1.172 1.00 0.00 C ATOM 821 CG GLU C 11 -1.083 7.982 2.543 1.00 0.00 C ATOM 822 CD GLU C 11 -2.282 7.088 2.834 1.00 0.00 C ATOM 823 OE1 GLU C 11 -3.261 7.191 2.114 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.204 6.312 3.773 1.00 0.00 O ATOM 0 H GLU C 11 -2.062 5.838 0.556 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.221 8.631 0.347 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.127 6.600 1.175 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.377 8.266 0.967 1.00 0.00 H new ATOM 0 HG2 GLU C 11 -0.329 7.858 3.321 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -1.387 9.029 2.558 1.00 0.00 H new ATOM 869 N THR C 15 -5.436 11.260 -7.399 1.00 0.00 N ATOM 870 CA THR C 15 -5.128 11.620 -8.785 1.00 0.00 C ATOM 871 C THR C 15 -4.001 10.745 -9.332 1.00 0.00 C ATOM 872 O THR C 15 -3.858 10.584 -10.546 1.00 0.00 O ATOM 873 CB THR C 15 -4.715 13.102 -8.859 1.00 0.00 C ATOM 874 OG1 THR C 15 -5.734 13.903 -8.280 1.00 0.00 O ATOM 875 CG2 THR C 15 -4.503 13.524 -10.335 1.00 0.00 C ATOM 0 HA THR C 15 -6.020 11.459 -9.391 1.00 0.00 H new ATOM 0 HB THR C 15 -3.782 13.240 -8.313 1.00 0.00 H new ATOM 0 HG1 THR C 15 -6.231 13.374 -7.622 1.00 0.00 H new ATOM 0 HG21 THR C 15 -4.211 14.573 -10.375 1.00 0.00 H new ATOM 0 HG22 THR C 15 -3.718 12.912 -10.779 1.00 0.00 H new ATOM 0 HG23 THR C 15 -5.430 13.384 -10.890 1.00 0.00 H new ATOM 883 N GLY C 16 -3.208 10.181 -8.429 1.00 0.00 N ATOM 884 CA GLY C 16 -2.103 9.322 -8.829 1.00 0.00 C ATOM 885 C GLY C 16 -2.618 8.036 -9.453 1.00 0.00 C ATOM 886 O GLY C 16 -2.077 7.556 -10.450 1.00 0.00 O ATOM 0 H GLY C 16 -3.309 10.302 -7.421 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -1.467 9.848 -9.541 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -1.485 9.089 -7.962 1.00 0.00 H new ATOM 890 N MET C 17 -3.670 7.474 -8.853 1.00 0.00 N ATOM 891 CA MET C 17 -4.256 6.235 -9.350 1.00 0.00 C ATOM 892 C MET C 17 -4.780 6.412 -10.774 1.00 0.00 C ATOM 893 O MET C 17 -4.524 5.583 -11.645 1.00 0.00 O ATOM 894 CB MET C 17 -5.399 5.802 -8.422 1.00 0.00 C ATOM 895 CG MET C 17 -6.030 4.515 -8.943 1.00 0.00 C ATOM 896 SD MET C 17 -7.108 3.814 -7.666 1.00 0.00 S ATOM 897 CE MET C 17 -8.601 4.741 -8.091 1.00 0.00 C ATOM 0 H MET C 17 -4.129 7.858 -8.027 1.00 0.00 H new ATOM 0 HA MET C 17 -3.484 5.466 -9.365 1.00 0.00 H new ATOM 0 HB2 MET C 17 -5.021 5.649 -7.411 1.00 0.00 H new ATOM 0 HB3 MET C 17 -6.151 6.589 -8.365 1.00 0.00 H new ATOM 0 HG2 MET C 17 -6.604 4.718 -9.847 1.00 0.00 H new ATOM 0 HG3 MET C 17 -5.253 3.799 -9.212 1.00 0.00 H new ATOM 0 HE1 MET C 17 -9.409 4.459 -7.416 1.00 0.00 H new ATOM 0 HE2 MET C 17 -8.405 5.809 -7.997 1.00 0.00 H new ATOM 0 HE3 MET C 17 -8.890 4.514 -9.117 1.00 0.00 H new ATOM 907 N ILE C 18 -5.507 7.494 -11.002 1.00 0.00 N ATOM 908 CA ILE C 18 -6.056 7.766 -12.328 1.00 0.00 C ATOM 909 C ILE C 18 -4.933 7.944 -13.346 1.00 0.00 C ATOM 910 O ILE C 18 -4.993 7.401 -14.451 1.00 0.00 O ATOM 911 CB ILE C 18 -6.917 9.026 -12.290 1.00 0.00 C ATOM 912 CG1 ILE C 18 -8.001 8.871 -11.209 1.00 0.00 C ATOM 913 CG2 ILE C 18 -7.582 9.232 -13.652 1.00 0.00 C ATOM 914 CD1 ILE C 18 -8.791 10.177 -11.081 1.00 0.00 C ATOM 0 H ILE C 18 -5.731 8.195 -10.296 1.00 0.00 H new ATOM 0 HA ILE C 18 -6.671 6.917 -12.626 1.00 0.00 H new ATOM 0 HB ILE C 18 -6.291 9.888 -12.058 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -8.672 8.052 -11.468 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -7.542 8.617 -10.254 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -8.197 10.132 -13.624 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -6.815 9.340 -14.419 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -8.209 8.371 -13.885 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -9.558 10.065 -10.315 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -8.115 10.985 -10.802 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -9.263 10.412 -12.035 1.00 0.00 H new ATOM 926 N ASP C 19 -3.914 8.697 -12.970 1.00 0.00 N ATOM 927 CA ASP C 19 -2.785 8.931 -13.861 1.00 0.00 C ATOM 928 C ASP C 19 -2.155 7.608 -14.280 1.00 0.00 C ATOM 929 O ASP C 19 -1.857 7.396 -15.453 1.00 0.00 O ATOM 930 CB ASP C 19 -1.737 9.793 -13.163 1.00 0.00 C ATOM 931 CG ASP C 19 -0.682 10.246 -14.167 1.00 0.00 C ATOM 932 OD1 ASP C 19 -0.945 11.197 -14.884 1.00 0.00 O ATOM 933 OD2 ASP C 19 0.374 9.634 -14.206 1.00 0.00 O ATOM 0 H ASP C 19 -3.842 9.155 -12.061 1.00 0.00 H new ATOM 0 HA ASP C 19 -3.149 9.449 -14.748 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -2.213 10.661 -12.707 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -1.266 9.228 -12.358 1.00 0.00 H new ATOM 938 N GLY C 20 -1.961 6.720 -13.313 1.00 0.00 N ATOM 939 CA GLY C 20 -1.369 5.419 -13.592 1.00 0.00 C ATOM 940 C GLY C 20 -2.275 4.584 -14.479 1.00 0.00 C ATOM 941 O GLY C 20 -1.801 3.853 -15.345 1.00 0.00 O ATOM 0 H GLY C 20 -2.203 6.876 -12.335 1.00 0.00 H new ATOM 0 HA2 GLY C 20 -0.402 5.553 -14.078 1.00 0.00 H new ATOM 0 HA3 GLY C 20 -1.185 4.892 -12.656 1.00 0.00 H new ATOM 945 N TRP C 21 -3.579 4.691 -14.266 1.00 0.00 N ATOM 946 CA TRP C 21 -4.525 3.931 -15.070 1.00 0.00 C ATOM 947 C TRP C 21 -4.333 4.265 -16.559 1.00 0.00 C ATOM 948 O TRP C 21 -4.159 3.373 -17.387 1.00 0.00 O ATOM 949 CB TRP C 21 -5.975 4.268 -14.630 1.00 0.00 C ATOM 950 CG TRP C 21 -6.877 3.082 -14.840 1.00 0.00 C ATOM 951 CD1 TRP C 21 -6.692 2.108 -15.763 1.00 0.00 C ATOM 952 CD2 TRP C 21 -8.097 2.742 -14.128 1.00 0.00 C ATOM 953 NE1 TRP C 21 -7.725 1.191 -15.654 1.00 0.00 N ATOM 954 CE2 TRP C 21 -8.616 1.542 -14.659 1.00 0.00 C ATOM 955 CE3 TRP C 21 -8.801 3.359 -13.072 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -9.782 0.970 -14.171 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -9.985 2.780 -12.576 1.00 0.00 C ATOM 958 CH2 TRP C 21 -10.472 1.586 -13.130 1.00 0.00 C ATOM 0 H TRP C 21 -4.001 5.287 -13.554 1.00 0.00 H new ATOM 0 HA TRP C 21 -4.347 2.866 -14.923 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -5.985 4.558 -13.579 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -6.346 5.120 -15.200 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -5.875 2.055 -16.467 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -7.816 0.359 -16.237 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -8.431 4.278 -12.643 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -10.153 0.050 -14.597 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -10.520 3.256 -11.767 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -11.381 1.145 -12.749 1.00 0.00 H new ATOM 969 N TYR C 22 -4.354 5.553 -16.879 1.00 0.00 N ATOM 970 CA TYR C 22 -4.169 5.991 -18.262 1.00 0.00 C ATOM 971 C TYR C 22 -2.725 5.761 -18.707 1.00 0.00 C ATOM 972 O TYR C 22 -2.474 5.351 -19.840 1.00 0.00 O ATOM 973 CB TYR C 22 -4.521 7.479 -18.393 1.00 0.00 C ATOM 974 CG TYR C 22 -6.029 7.646 -18.359 1.00 0.00 C ATOM 975 CD1 TYR C 22 -6.802 7.244 -19.457 1.00 0.00 C ATOM 976 CD2 TYR C 22 -6.650 8.196 -17.231 1.00 0.00 C ATOM 977 CE1 TYR C 22 -8.194 7.394 -19.427 1.00 0.00 C ATOM 978 CE2 TYR C 22 -8.042 8.347 -17.201 1.00 0.00 C ATOM 979 CZ TYR C 22 -8.814 7.946 -18.299 1.00 0.00 C ATOM 980 OH TYR C 22 -10.188 8.093 -18.267 1.00 0.00 O ATOM 0 H TYR C 22 -4.496 6.309 -16.209 1.00 0.00 H new ATOM 0 HA TYR C 22 -4.831 5.407 -18.902 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -4.063 8.045 -17.582 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -4.121 7.878 -19.325 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -6.324 6.818 -20.327 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -6.055 8.504 -16.384 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -8.789 7.084 -20.273 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -8.520 8.773 -16.331 1.00 0.00 H new ATOM 0 HH TYR C 22 -10.455 8.490 -17.412 1.00 0.00 H new