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 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 15 THR OG1 : rot 30:sc= 0.222 USER MOD Single : C 17 MET CE :methyl 156:sc= -0.138 (180deg=-1.07) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 15.904 -5.507 5.537 1.00 0.00 N ATOM 11 CA LEU A 2 14.626 -5.450 4.831 1.00 0.00 C ATOM 12 C LEU A 2 13.982 -4.075 4.996 1.00 0.00 C ATOM 13 O LEU A 2 13.531 -3.470 4.021 1.00 0.00 O ATOM 14 CB LEU A 2 13.678 -6.528 5.382 1.00 0.00 C ATOM 15 CG LEU A 2 12.378 -6.578 4.532 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.615 -7.406 3.262 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.259 -7.224 5.354 1.00 0.00 C ATOM 0 HA LEU A 2 14.808 -5.629 3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.171 -7.500 5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.434 -6.312 6.422 1.00 0.00 H new ATOM 0 HG LEU A 2 12.094 -5.564 4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.699 -7.437 2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.411 -6.950 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.903 -8.421 3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.346 -7.260 4.760 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.551 -8.236 5.633 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.083 -6.636 6.255 1.00 0.00 H new ATOM 29 N PHE A 3 13.943 -3.583 6.223 1.00 0.00 N ATOM 30 CA PHE A 3 13.352 -2.279 6.490 1.00 0.00 C ATOM 31 C PHE A 3 14.158 -1.186 5.810 1.00 0.00 C ATOM 32 O PHE A 3 13.589 -0.267 5.212 1.00 0.00 O ATOM 33 CB PHE A 3 13.293 -2.022 7.995 1.00 0.00 C ATOM 34 CG PHE A 3 12.456 -3.096 8.664 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.085 -3.175 8.404 1.00 0.00 C ATOM 36 CD2 PHE A 3 13.057 -4.014 9.545 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.311 -4.165 9.019 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.282 -5.002 10.159 1.00 0.00 C ATOM 39 CZ PHE A 3 10.909 -5.079 9.898 1.00 0.00 C ATOM 0 H PHE A 3 14.310 -4.061 7.046 1.00 0.00 H new ATOM 0 HA PHE A 3 12.338 -2.271 6.090 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.300 -2.019 8.413 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.864 -1.039 8.189 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.623 -2.471 7.728 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.116 -3.955 9.747 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.252 -4.225 8.816 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.743 -5.707 10.835 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.311 -5.842 10.373 1.00 0.00 H new ATOM 49 N GLY A 4 15.475 -1.278 5.900 1.00 0.00 N ATOM 50 CA GLY A 4 16.339 -0.281 5.285 1.00 0.00 C ATOM 51 C GLY A 4 16.114 -0.217 3.780 1.00 0.00 C ATOM 52 O GLY A 4 16.167 0.854 3.181 1.00 0.00 O ATOM 0 H GLY A 4 15.967 -2.026 6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.145 0.696 5.727 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.382 -0.522 5.490 1.00 0.00 H new ATOM 56 N ALA A 5 15.867 -1.373 3.172 1.00 0.00 N ATOM 57 CA ALA A 5 15.639 -1.434 1.733 1.00 0.00 C ATOM 58 C ALA A 5 14.327 -0.741 1.367 1.00 0.00 C ATOM 59 O ALA A 5 14.267 0.033 0.414 1.00 0.00 O ATOM 60 CB ALA A 5 15.595 -2.909 1.268 1.00 0.00 C ATOM 0 H ALA A 5 15.820 -2.273 3.649 1.00 0.00 H new ATOM 0 HA ALA A 5 16.459 -0.920 1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.424 -2.946 0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.543 -3.393 1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.786 -3.429 1.782 1.00 0.00 H new ATOM 66 N ILE A 6 13.283 -1.026 2.131 1.00 0.00 N ATOM 67 CA ILE A 6 11.978 -0.427 1.874 1.00 0.00 C ATOM 68 C ILE A 6 12.024 1.082 2.116 1.00 0.00 C ATOM 69 O ILE A 6 11.525 1.868 1.310 1.00 0.00 O ATOM 70 CB ILE A 6 10.924 -1.061 2.787 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.817 -2.560 2.475 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.561 -0.396 2.543 1.00 0.00 C ATOM 73 CD1 ILE A 6 9.910 -3.236 3.508 1.00 0.00 C ATOM 0 H ILE A 6 13.311 -1.662 2.928 1.00 0.00 H new ATOM 0 HA ILE A 6 11.713 -0.609 0.832 1.00 0.00 H new ATOM 0 HB ILE A 6 11.216 -0.920 3.828 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.415 -2.705 1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.807 -3.017 2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.813 -0.849 3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.632 0.670 2.759 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.269 -0.536 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.835 -4.300 3.285 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.331 -3.103 4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.918 -2.787 3.470 1.00 0.00 H new ATOM 85 N ALA A 7 12.631 1.475 3.230 1.00 0.00 N ATOM 86 CA ALA A 7 12.742 2.889 3.575 1.00 0.00 C ATOM 87 C ALA A 7 13.631 3.618 2.565 1.00 0.00 C ATOM 88 O ALA A 7 13.299 4.714 2.098 1.00 0.00 O ATOM 89 CB ALA A 7 13.333 3.039 4.992 1.00 0.00 C ATOM 0 H ALA A 7 13.052 0.839 3.907 1.00 0.00 H new ATOM 0 HA ALA A 7 11.746 3.332 3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.413 4.097 5.243 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.682 2.544 5.712 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.322 2.583 5.024 1.00 0.00 H new ATOM 95 N ALA A 8 14.749 3.002 2.226 1.00 0.00 N ATOM 96 CA ALA A 8 15.668 3.590 1.274 1.00 0.00 C ATOM 97 C ALA A 8 15.080 3.560 -0.130 1.00 0.00 C ATOM 98 O ALA A 8 15.413 4.392 -0.967 1.00 0.00 O ATOM 99 CB ALA A 8 16.989 2.832 1.292 1.00 0.00 C ATOM 0 H ALA A 8 15.040 2.097 2.596 1.00 0.00 H new ATOM 0 HA ALA A 8 15.841 4.628 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.675 3.280 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.424 2.883 2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.814 1.790 1.025 1.00 0.00 H new ATOM 105 N PHE A 9 14.193 2.597 -0.377 1.00 0.00 N ATOM 106 CA PHE A 9 13.563 2.479 -1.677 1.00 0.00 C ATOM 107 C PHE A 9 12.644 3.674 -1.942 1.00 0.00 C ATOM 108 O PHE A 9 12.596 4.187 -3.032 1.00 0.00 O ATOM 109 CB PHE A 9 12.754 1.171 -1.750 1.00 0.00 C ATOM 110 CG PHE A 9 11.883 1.176 -2.997 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.474 1.247 -4.266 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.489 1.114 -2.879 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.671 1.257 -5.411 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.689 1.123 -4.023 1.00 0.00 C ATOM 115 CZ PHE A 9 10.279 1.195 -5.289 1.00 0.00 C ATOM 0 H PHE A 9 13.901 1.896 0.304 1.00 0.00 H new ATOM 0 HA PHE A 9 14.342 2.465 -2.439 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.429 0.315 -1.769 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.132 1.066 -0.861 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.549 1.294 -4.360 1.00 0.00 H new ATOM 0 HD2 PHE A 9 10.032 1.059 -1.902 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.126 1.313 -6.389 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.614 1.074 -3.930 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.659 1.203 -6.173 1.00 0.00 H new ATOM 125 N ILE A 10 11.930 4.084 -0.931 1.00 0.00 N ATOM 126 CA ILE A 10 11.020 5.215 -1.062 1.00 0.00 C ATOM 127 C ILE A 10 11.771 6.535 -1.017 1.00 0.00 C ATOM 128 O ILE A 10 11.240 7.570 -1.431 1.00 0.00 O ATOM 129 CB ILE A 10 9.986 5.181 0.066 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.170 3.885 -0.042 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.038 6.392 -0.069 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.343 3.691 1.228 1.00 0.00 C ATOM 0 H ILE A 10 11.952 3.660 -0.003 1.00 0.00 H new ATOM 0 HA ILE A 10 10.521 5.135 -2.028 1.00 0.00 H new ATOM 0 HB ILE A 10 10.493 5.221 1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.514 3.928 -0.912 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.837 3.035 -0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.301 6.369 0.734 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.615 7.315 -0.005 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.528 6.349 -1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.765 2.770 1.149 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.008 3.629 2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.665 4.535 1.353 1.00 0.00 H new ATOM 144 N GLU A 11 12.993 6.516 -0.480 1.00 0.00 N ATOM 145 CA GLU A 11 13.789 7.741 -0.366 1.00 0.00 C ATOM 146 C GLU A 11 14.774 7.898 -1.523 1.00 0.00 C ATOM 147 O GLU A 11 14.824 8.942 -2.166 1.00 0.00 O ATOM 148 CB GLU A 11 14.586 7.696 0.967 1.00 0.00 C ATOM 149 CG GLU A 11 13.932 8.611 1.999 1.00 0.00 C ATOM 150 CD GLU A 11 12.491 8.179 2.243 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.217 6.997 2.107 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.684 9.034 2.563 1.00 0.00 O ATOM 0 H GLU A 11 13.449 5.677 -0.121 1.00 0.00 H new ATOM 0 HA GLU A 11 13.105 8.589 -0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.620 6.674 1.345 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.616 8.007 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.493 8.578 2.933 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.956 9.643 1.649 1.00 0.00 H new ATOM 159 N GLY A 12 15.571 6.860 -1.763 1.00 0.00 N ATOM 160 CA GLY A 12 16.571 6.900 -2.841 1.00 0.00 C ATOM 161 C GLY A 12 16.138 6.074 -4.027 1.00 0.00 C ATOM 162 O GLY A 12 16.926 5.812 -4.933 1.00 0.00 O ATOM 0 H GLY A 12 15.550 5.987 -1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.730 7.932 -3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.526 6.530 -2.467 1.00 0.00 H new ATOM 166 N GLY A 13 14.879 5.684 -4.034 1.00 0.00 N ATOM 167 CA GLY A 13 14.336 4.894 -5.137 1.00 0.00 C ATOM 168 C GLY A 13 15.062 3.554 -5.268 1.00 0.00 C ATOM 169 O GLY A 13 15.477 2.966 -4.279 1.00 0.00 O ATOM 0 H GLY A 13 14.210 5.897 -3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.272 4.720 -4.974 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.428 5.453 -6.068 1.00 0.00 H new ATOM 173 N TRP A 14 15.205 3.082 -6.497 1.00 0.00 N ATOM 174 CA TRP A 14 15.882 1.808 -6.741 1.00 0.00 C ATOM 175 C TRP A 14 17.286 1.810 -6.131 1.00 0.00 C ATOM 176 O TRP A 14 17.672 0.867 -5.442 1.00 0.00 O ATOM 177 CB TRP A 14 15.980 1.552 -8.236 1.00 0.00 C ATOM 178 CG TRP A 14 16.652 0.241 -8.470 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.986 0.039 -8.443 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.048 -1.045 -8.763 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.239 -1.299 -8.703 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.072 -2.007 -8.906 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.714 -1.469 -8.917 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.792 -3.339 -9.193 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.426 -2.820 -9.207 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.470 -3.751 -9.343 1.00 0.00 C ATOM 0 H TRP A 14 14.867 3.553 -7.336 1.00 0.00 H new ATOM 0 HA TRP A 14 15.298 1.017 -6.271 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.985 1.548 -8.682 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.542 2.352 -8.717 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.733 0.795 -8.251 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.172 -1.709 -8.740 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.908 -0.758 -8.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.597 -4.051 -9.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.401 -3.139 -9.325 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.247 -4.785 -9.564 1.00 0.00 H new ATOM 197 N THR A 15 18.038 2.873 -6.386 1.00 0.00 N ATOM 198 CA THR A 15 19.398 2.991 -5.852 1.00 0.00 C ATOM 199 C THR A 15 19.392 2.885 -4.330 1.00 0.00 C ATOM 200 O THR A 15 20.269 2.252 -3.741 1.00 0.00 O ATOM 201 CB THR A 15 20.003 4.336 -6.271 1.00 0.00 C ATOM 202 OG1 THR A 15 20.058 4.406 -7.695 1.00 0.00 O ATOM 203 CG2 THR A 15 21.413 4.465 -5.698 1.00 0.00 C ATOM 0 H THR A 15 17.736 3.664 -6.955 1.00 0.00 H new ATOM 0 HA THR A 15 20.000 2.176 -6.255 1.00 0.00 H new ATOM 0 HB THR A 15 19.384 5.148 -5.889 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.443 5.266 -7.966 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.841 5.422 -5.997 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.370 4.411 -4.610 1.00 0.00 H new ATOM 0 HG23 THR A 15 22.035 3.655 -6.077 1.00 0.00 H new ATOM 211 N GLY A 16 18.415 3.496 -3.710 1.00 0.00 N ATOM 212 CA GLY A 16 18.306 3.460 -2.262 1.00 0.00 C ATOM 213 C GLY A 16 18.035 2.044 -1.769 1.00 0.00 C ATOM 214 O GLY A 16 18.521 1.641 -0.715 1.00 0.00 O ATOM 0 H GLY A 16 17.680 4.026 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.227 3.834 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.503 4.122 -1.938 1.00 0.00 H new ATOM 218 N MET A 17 17.261 1.294 -2.537 1.00 0.00 N ATOM 219 CA MET A 17 16.935 -0.079 -2.161 1.00 0.00 C ATOM 220 C MET A 17 18.198 -0.908 -1.996 1.00 0.00 C ATOM 221 O MET A 17 18.350 -1.634 -1.008 1.00 0.00 O ATOM 222 CB MET A 17 16.040 -0.717 -3.229 1.00 0.00 C ATOM 223 CG MET A 17 15.602 -2.116 -2.778 1.00 0.00 C ATOM 224 SD MET A 17 14.098 -2.590 -3.670 1.00 0.00 S ATOM 225 CE MET A 17 14.901 -3.223 -5.161 1.00 0.00 C ATOM 0 H MET A 17 16.849 1.605 -3.416 1.00 0.00 H new ATOM 0 HA MET A 17 16.405 -0.055 -1.209 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.165 -0.091 -3.403 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.578 -0.782 -4.175 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.396 -2.838 -2.971 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.419 -2.123 -1.704 1.00 0.00 H new ATOM 0 HE1 MET A 17 14.143 -3.575 -5.861 1.00 0.00 H new ATOM 0 HE2 MET A 17 15.483 -2.428 -5.626 1.00 0.00 H new ATOM 0 HE3 MET A 17 15.561 -4.049 -4.896 1.00 0.00 H new ATOM 235 N ILE A 18 19.099 -0.801 -2.957 1.00 0.00 N ATOM 236 CA ILE A 18 20.349 -1.552 -2.900 1.00 0.00 C ATOM 237 C ILE A 18 21.159 -1.151 -1.672 1.00 0.00 C ATOM 238 O ILE A 18 21.611 -2.005 -0.913 1.00 0.00 O ATOM 239 CB ILE A 18 21.174 -1.288 -4.164 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.342 -1.645 -5.403 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.450 -2.152 -4.143 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.051 -1.133 -6.658 1.00 0.00 C ATOM 0 H ILE A 18 18.994 -0.208 -3.780 1.00 0.00 H new ATOM 0 HA ILE A 18 20.111 -2.614 -2.835 1.00 0.00 H new ATOM 0 HB ILE A 18 21.450 -0.234 -4.198 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.206 -2.725 -5.464 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.349 -1.202 -5.327 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.034 -1.961 -5.044 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.045 -1.901 -3.265 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.175 -3.206 -4.106 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.460 -1.386 -7.538 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.164 -0.051 -6.596 1.00 0.00 H new ATOM 0 HD13 ILE A 18 22.034 -1.597 -6.735 1.00 0.00 H new ATOM 254 N ASP A 19 21.345 0.154 -1.487 1.00 0.00 N ATOM 255 CA ASP A 19 22.110 0.646 -0.352 1.00 0.00 C ATOM 256 C ASP A 19 21.485 0.191 0.960 1.00 0.00 C ATOM 257 O ASP A 19 22.187 -0.210 1.885 1.00 0.00 O ATOM 258 CB ASP A 19 22.170 2.173 -0.389 1.00 0.00 C ATOM 259 CG ASP A 19 23.106 2.687 0.699 1.00 0.00 C ATOM 260 OD1 ASP A 19 23.802 1.876 1.286 1.00 0.00 O ATOM 261 OD2 ASP A 19 23.114 3.885 0.927 1.00 0.00 O ATOM 0 H ASP A 19 20.980 0.880 -2.103 1.00 0.00 H new ATOM 0 HA ASP A 19 23.119 0.239 -0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.518 2.507 -1.366 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.172 2.587 -0.247 1.00 0.00 H new ATOM 266 N GLY A 20 20.161 0.259 1.034 1.00 0.00 N ATOM 267 CA GLY A 20 19.453 -0.146 2.241 1.00 0.00 C ATOM 268 C GLY A 20 19.618 -1.638 2.500 1.00 0.00 C ATOM 269 O GLY A 20 19.799 -2.064 3.641 1.00 0.00 O ATOM 0 H GLY A 20 19.560 0.588 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.830 0.418 3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.394 0.094 2.143 1.00 0.00 H new ATOM 273 N TRP A 21 19.555 -2.430 1.433 1.00 0.00 N ATOM 274 CA TRP A 21 19.698 -3.878 1.558 1.00 0.00 C ATOM 275 C TRP A 21 21.117 -4.243 1.981 1.00 0.00 C ATOM 276 O TRP A 21 21.323 -5.158 2.775 1.00 0.00 O ATOM 277 CB TRP A 21 19.368 -4.554 0.224 1.00 0.00 C ATOM 278 CG TRP A 21 19.498 -6.037 0.372 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.515 -6.780 -0.122 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.602 -6.962 1.043 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.298 -8.107 0.211 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.128 -8.267 0.930 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.388 -6.795 1.739 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.484 -9.368 1.479 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.731 -7.912 2.299 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.285 -9.196 2.166 1.00 0.00 C ATOM 0 H TRP A 21 19.407 -2.098 0.480 1.00 0.00 H new ATOM 0 HA TRP A 21 19.004 -4.228 2.322 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.355 -4.296 -0.086 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.041 -4.195 -0.554 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.357 -6.401 -0.683 1.00 0.00 H new ATOM 0 HE1 TRP A 21 20.924 -8.871 -0.043 1.00 0.00 H new ATOM 0 HE3 TRP A 21 16.959 -5.809 1.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 18.912 -10.354 1.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 15.800 -7.779 2.831 1.00 0.00 H new ATOM 0 HH2 TRP A 21 16.781 -10.049 2.596 1.00 0.00 H new ATOM 365 N PHE B 3 34.174 -3.599 6.409 1.00 0.00 N ATOM 366 CA PHE B 3 33.499 -2.333 6.652 1.00 0.00 C ATOM 367 C PHE B 3 34.189 -1.205 5.891 1.00 0.00 C ATOM 368 O PHE B 3 33.536 -0.380 5.251 1.00 0.00 O ATOM 369 CB PHE B 3 33.510 -2.017 8.149 1.00 0.00 C ATOM 370 CG PHE B 3 32.758 -3.094 8.896 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.361 -3.049 8.970 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.458 -4.138 9.514 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.664 -4.048 9.660 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.762 -5.136 10.204 1.00 0.00 C ATOM 375 CZ PHE B 3 31.364 -5.092 10.278 1.00 0.00 C ATOM 0 HA PHE B 3 32.470 -2.418 6.304 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.536 -1.957 8.511 1.00 0.00 H new ATOM 0 HB3 PHE B 3 33.051 -1.045 8.330 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.821 -2.244 8.495 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.536 -4.172 9.458 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.586 -4.014 9.716 1.00 0.00 H new ATOM 0 HE2 PHE B 3 33.303 -5.941 10.680 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.826 -5.862 10.811 1.00 0.00 H new ATOM 385 N GLY B 4 35.516 -1.177 5.969 1.00 0.00 N ATOM 386 CA GLY B 4 36.294 -0.150 5.288 1.00 0.00 C ATOM 387 C GLY B 4 36.028 -0.167 3.793 1.00 0.00 C ATOM 388 O GLY B 4 35.873 0.881 3.169 1.00 0.00 O ATOM 0 H GLY B 4 36.072 -1.851 6.495 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.044 0.830 5.694 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.356 -0.310 5.474 1.00 0.00 H new ATOM 392 N ALA B 5 35.977 -1.362 3.221 1.00 0.00 N ATOM 393 CA ALA B 5 35.727 -1.508 1.790 1.00 0.00 C ATOM 394 C ALA B 5 34.408 -0.853 1.409 1.00 0.00 C ATOM 395 O ALA B 5 34.340 -0.092 0.445 1.00 0.00 O ATOM 396 CB ALA B 5 35.689 -2.990 1.415 1.00 0.00 C ATOM 0 H ALA B 5 36.104 -2.242 3.721 1.00 0.00 H new ATOM 0 HA ALA B 5 36.534 -1.017 1.247 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.502 -3.090 0.346 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.645 -3.452 1.661 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.893 -3.486 1.971 1.00 0.00 H new ATOM 402 N ILE B 6 33.366 -1.147 2.166 1.00 0.00 N ATOM 403 CA ILE B 6 32.051 -0.577 1.892 1.00 0.00 C ATOM 404 C ILE B 6 32.067 0.938 2.100 1.00 0.00 C ATOM 405 O ILE B 6 31.586 1.703 1.249 1.00 0.00 O ATOM 406 CB ILE B 6 31.007 -1.206 2.820 1.00 0.00 C ATOM 407 CG1 ILE B 6 31.053 -2.734 2.674 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.605 -0.701 2.440 1.00 0.00 C ATOM 409 CD1 ILE B 6 30.181 -3.376 3.753 1.00 0.00 C ATOM 0 H ILE B 6 33.400 -1.772 2.971 1.00 0.00 H new ATOM 0 HA ILE B 6 31.794 -0.789 0.854 1.00 0.00 H new ATOM 0 HB ILE B 6 31.225 -0.928 3.851 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.700 -3.026 1.685 1.00 0.00 H new ATOM 0 HG13 ILE B 6 32.080 -3.088 2.763 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.865 -1.150 3.102 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.570 0.384 2.539 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.386 -0.978 1.409 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.214 -4.461 3.649 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.554 -3.094 4.738 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.153 -3.032 3.642 1.00 0.00 H new ATOM 421 N ALA B 7 32.620 1.366 3.231 1.00 0.00 N ATOM 422 CA ALA B 7 32.689 2.789 3.545 1.00 0.00 C ATOM 423 C ALA B 7 33.514 3.525 2.500 1.00 0.00 C ATOM 424 O ALA B 7 33.115 4.574 2.008 1.00 0.00 O ATOM 425 CB ALA B 7 33.313 2.989 4.928 1.00 0.00 C ATOM 0 H ALA B 7 33.024 0.754 3.940 1.00 0.00 H new ATOM 0 HA ALA B 7 31.677 3.194 3.543 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.361 4.054 5.155 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.704 2.485 5.678 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.319 2.570 4.937 1.00 0.00 H new ATOM 431 N ALA B 8 34.667 2.962 2.166 1.00 0.00 N ATOM 432 CA ALA B 8 35.545 3.567 1.175 1.00 0.00 C ATOM 433 C ALA B 8 34.872 3.596 -0.198 1.00 0.00 C ATOM 434 O ALA B 8 35.107 4.499 -0.994 1.00 0.00 O ATOM 435 CB ALA B 8 36.851 2.778 1.082 1.00 0.00 C ATOM 0 H ALA B 8 35.015 2.090 2.565 1.00 0.00 H new ATOM 0 HA ALA B 8 35.757 4.590 1.486 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.502 3.238 0.338 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.349 2.782 2.052 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.635 1.750 0.790 1.00 0.00 H new ATOM 441 N PHE B 9 34.045 2.603 -0.467 1.00 0.00 N ATOM 442 CA PHE B 9 33.358 2.531 -1.745 1.00 0.00 C ATOM 443 C PHE B 9 32.574 3.812 -1.994 1.00 0.00 C ATOM 444 O PHE B 9 32.600 4.362 -3.094 1.00 0.00 O ATOM 445 CB PHE B 9 32.402 1.331 -1.759 1.00 0.00 C ATOM 446 CG PHE B 9 31.966 1.044 -3.182 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.773 0.259 -4.011 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.757 1.560 -3.667 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.375 -0.010 -5.324 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.359 1.289 -4.981 1.00 0.00 C ATOM 451 CZ PHE B 9 31.167 0.505 -5.809 1.00 0.00 C ATOM 0 H PHE B 9 33.833 1.840 0.176 1.00 0.00 H new ATOM 0 HA PHE B 9 34.100 2.409 -2.534 1.00 0.00 H new ATOM 0 HB2 PHE B 9 32.895 0.456 -1.336 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.532 1.539 -1.136 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.704 -0.140 -3.637 1.00 0.00 H new ATOM 0 HD2 PHE B 9 30.133 2.166 -3.027 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.000 -0.615 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.427 1.686 -5.355 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.859 0.296 -6.823 1.00 0.00 H new ATOM 461 N ILE B 10 31.871 4.280 -0.964 1.00 0.00 N ATOM 462 CA ILE B 10 31.074 5.504 -1.087 1.00 0.00 C ATOM 463 C ILE B 10 31.921 6.735 -0.781 1.00 0.00 C ATOM 464 O ILE B 10 32.013 7.654 -1.594 1.00 0.00 O ATOM 465 CB ILE B 10 29.889 5.452 -0.121 1.00 0.00 C ATOM 466 CG1 ILE B 10 28.984 4.272 -0.488 1.00 0.00 C ATOM 467 CG2 ILE B 10 29.088 6.759 -0.217 1.00 0.00 C ATOM 468 CD1 ILE B 10 27.994 4.013 0.648 1.00 0.00 C ATOM 0 H ILE B 10 31.835 3.838 -0.045 1.00 0.00 H new ATOM 0 HA ILE B 10 30.711 5.573 -2.112 1.00 0.00 H new ATOM 0 HB ILE B 10 30.257 5.327 0.897 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.446 4.487 -1.411 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.586 3.382 -0.670 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.244 6.720 0.472 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.731 7.600 0.044 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.720 6.886 -1.235 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.351 3.173 0.386 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.541 3.779 1.561 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.383 4.902 0.808 1.00 0.00 H new ATOM 701 N PHE C 3 -1.206 -3.755 6.031 1.00 0.00 N ATOM 702 CA PHE C 3 -1.727 -2.478 6.493 1.00 0.00 C ATOM 703 C PHE C 3 -0.902 -1.327 5.925 1.00 0.00 C ATOM 704 O PHE C 3 -1.453 -0.313 5.495 1.00 0.00 O ATOM 705 CB PHE C 3 -1.703 -2.420 8.019 1.00 0.00 C ATOM 706 CG PHE C 3 -2.665 -3.445 8.577 1.00 0.00 C ATOM 707 CD1 PHE C 3 -4.034 -3.167 8.623 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.183 -4.675 9.050 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.925 -4.116 9.140 1.00 0.00 C ATOM 710 CE2 PHE C 3 -3.074 -5.623 9.565 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.445 -5.343 9.611 1.00 0.00 C ATOM 0 HA PHE C 3 -2.756 -2.382 6.145 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.695 -2.614 8.385 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -1.979 -1.422 8.360 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.405 -2.220 8.260 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -1.125 -4.890 9.017 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.983 -3.901 9.175 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.704 -6.571 9.927 1.00 0.00 H new ATOM 0 HZ PHE C 3 -5.132 -6.074 10.010 1.00 0.00 H new ATOM 721 N GLY C 4 0.419 -1.487 5.923 1.00 0.00 N ATOM 722 CA GLY C 4 1.300 -0.449 5.403 1.00 0.00 C ATOM 723 C GLY C 4 1.104 -0.277 3.902 1.00 0.00 C ATOM 724 O GLY C 4 1.139 0.838 3.386 1.00 0.00 O ATOM 0 H GLY C 4 0.898 -2.317 6.272 1.00 0.00 H new ATOM 0 HA2 GLY C 4 1.098 0.494 5.911 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.338 -0.708 5.612 1.00 0.00 H new ATOM 728 N ALA C 5 0.897 -1.389 3.207 1.00 0.00 N ATOM 729 CA ALA C 5 0.697 -1.355 1.761 1.00 0.00 C ATOM 730 C ALA C 5 -0.593 -0.637 1.407 1.00 0.00 C ATOM 731 O ALA C 5 -0.618 0.204 0.514 1.00 0.00 O ATOM 732 CB ALA C 5 0.657 -2.778 1.206 1.00 0.00 C ATOM 0 H ALA C 5 0.863 -2.322 3.618 1.00 0.00 H new ATOM 0 HA ALA C 5 1.531 -0.811 1.317 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.507 -2.744 0.127 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.599 -3.281 1.426 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.164 -3.326 1.669 1.00 0.00 H new ATOM 738 N ILE C 6 -1.656 -0.967 2.108 1.00 0.00 N ATOM 739 CA ILE C 6 -2.944 -0.338 1.850 1.00 0.00 C ATOM 740 C ILE C 6 -2.861 1.158 2.136 1.00 0.00 C ATOM 741 O ILE C 6 -3.373 1.977 1.374 1.00 0.00 O ATOM 742 CB ILE C 6 -4.029 -0.983 2.728 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.236 -2.444 2.292 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.353 -0.213 2.571 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.062 -3.178 3.350 1.00 0.00 C ATOM 0 H ILE C 6 -1.660 -1.661 2.856 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.205 -0.483 0.802 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.714 -0.950 3.771 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.745 -2.479 1.329 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.272 -2.936 2.161 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.118 -0.674 3.195 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.210 0.823 2.878 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.669 -0.242 1.528 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.210 -4.213 3.043 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.535 -3.154 4.304 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.031 -2.690 3.458 1.00 0.00 H new ATOM 757 N ALA C 7 -2.220 1.501 3.235 1.00 0.00 N ATOM 758 CA ALA C 7 -2.077 2.905 3.621 1.00 0.00 C ATOM 759 C ALA C 7 -1.249 3.661 2.585 1.00 0.00 C ATOM 760 O ALA C 7 -1.583 4.788 2.217 1.00 0.00 O ATOM 761 CB ALA C 7 -1.405 3.007 4.999 1.00 0.00 C ATOM 0 H ALA C 7 -1.789 0.837 3.878 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.069 3.353 3.672 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.303 4.056 5.277 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.016 2.492 5.741 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.419 2.545 4.958 1.00 0.00 H new ATOM 767 N ALA C 8 -0.173 3.041 2.123 1.00 0.00 N ATOM 768 CA ALA C 8 0.687 3.678 1.132 1.00 0.00 C ATOM 769 C ALA C 8 0.036 3.625 -0.248 1.00 0.00 C ATOM 770 O ALA C 8 0.329 4.444 -1.118 1.00 0.00 O ATOM 771 CB ALA C 8 2.046 2.973 1.092 1.00 0.00 C ATOM 0 H ALA C 8 0.124 2.109 2.413 1.00 0.00 H new ATOM 0 HA ALA C 8 0.831 4.721 1.413 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.683 3.454 0.350 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.518 3.037 2.072 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.905 1.926 0.825 1.00 0.00 H new ATOM 777 N PHE C 9 -0.844 2.650 -0.434 1.00 0.00 N ATOM 778 CA PHE C 9 -1.534 2.486 -1.706 1.00 0.00 C ATOM 779 C PHE C 9 -2.465 3.668 -1.972 1.00 0.00 C ATOM 780 O PHE C 9 -2.519 4.192 -3.085 1.00 0.00 O ATOM 781 CB PHE C 9 -2.345 1.173 -1.701 1.00 0.00 C ATOM 782 CG PHE C 9 -3.143 1.062 -2.993 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.483 1.061 -4.224 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.543 0.965 -2.952 1.00 0.00 C ATOM 785 CE1 PHE C 9 -3.214 0.966 -5.409 1.00 0.00 C ATOM 786 CE2 PHE C 9 -5.270 0.869 -4.141 1.00 0.00 C ATOM 787 CZ PHE C 9 -4.607 0.870 -5.367 1.00 0.00 C ATOM 0 H PHE C 9 -1.096 1.963 0.277 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.788 2.446 -2.499 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.674 0.320 -1.601 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.017 1.152 -0.843 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.406 1.134 -4.259 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.057 0.965 -2.002 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -2.702 0.967 -6.360 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -6.347 0.794 -4.110 1.00 0.00 H new ATOM 0 HZ PHE C 9 -5.171 0.796 -6.285 1.00 0.00 H new ATOM 797 N ILE C 10 -3.200 4.083 -0.944 1.00 0.00 N ATOM 798 CA ILE C 10 -4.127 5.208 -1.079 1.00 0.00 C ATOM 799 C ILE C 10 -3.376 6.534 -1.047 1.00 0.00 C ATOM 800 O ILE C 10 -3.695 7.458 -1.797 1.00 0.00 O ATOM 801 CB ILE C 10 -5.156 5.172 0.044 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.849 3.808 0.043 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.200 6.278 -0.179 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.856 3.738 1.186 1.00 0.00 C ATOM 0 H ILE C 10 -3.174 3.663 -0.015 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.636 5.120 -2.039 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.661 5.333 1.001 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.355 3.648 -0.909 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.109 3.014 0.149 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.936 6.251 0.625 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.705 7.249 -0.186 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.700 6.119 -1.134 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.346 2.764 1.180 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -6.339 3.878 2.135 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.604 4.521 1.061 1.00 0.00 H new ATOM 816 N GLU C 11 -2.386 6.626 -0.165 1.00 0.00 N ATOM 817 CA GLU C 11 -1.599 7.847 -0.034 1.00 0.00 C ATOM 818 C GLU C 11 -0.756 8.078 -1.286 1.00 0.00 C ATOM 819 O GLU C 11 -0.112 9.117 -1.424 1.00 0.00 O ATOM 820 CB GLU C 11 -0.674 7.752 1.207 1.00 0.00 C ATOM 821 CG GLU C 11 -1.455 8.145 2.471 1.00 0.00 C ATOM 822 CD GLU C 11 -2.668 7.239 2.637 1.00 0.00 C ATOM 823 OE1 GLU C 11 -3.578 7.346 1.833 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.670 6.450 3.568 1.00 0.00 O ATOM 0 H GLU C 11 -2.111 5.874 0.467 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.283 8.686 0.089 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.289 6.737 1.308 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.187 8.409 1.081 1.00 0.00 H new ATOM 0 HG2 GLU C 11 -0.810 8.067 3.346 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -1.774 9.185 2.402 1.00 0.00 H new ATOM 869 N THR C 15 -5.151 9.707 -8.506 1.00 0.00 N ATOM 870 CA THR C 15 -4.798 10.206 -9.833 1.00 0.00 C ATOM 871 C THR C 15 -3.381 9.785 -10.207 1.00 0.00 C ATOM 872 O THR C 15 -3.040 9.700 -11.390 1.00 0.00 O ATOM 873 CB THR C 15 -4.908 11.736 -9.863 1.00 0.00 C ATOM 874 OG1 THR C 15 -6.182 12.128 -9.357 1.00 0.00 O ATOM 875 CG2 THR C 15 -4.753 12.235 -11.300 1.00 0.00 C ATOM 0 HA THR C 15 -5.491 9.779 -10.557 1.00 0.00 H new ATOM 0 HB THR C 15 -4.121 12.169 -9.245 1.00 0.00 H new ATOM 0 HG1 THR C 15 -6.490 11.469 -8.701 1.00 0.00 H new ATOM 0 HG21 THR C 15 -4.832 13.322 -11.318 1.00 0.00 H new ATOM 0 HG22 THR C 15 -3.779 11.935 -11.686 1.00 0.00 H new ATOM 0 HG23 THR C 15 -5.538 11.804 -11.921 1.00 0.00 H new ATOM 883 N GLY C 16 -2.563 9.520 -9.199 1.00 0.00 N ATOM 884 CA GLY C 16 -1.186 9.105 -9.433 1.00 0.00 C ATOM 885 C GLY C 16 -1.133 7.680 -9.976 1.00 0.00 C ATOM 886 O GLY C 16 -0.388 7.390 -10.907 1.00 0.00 O ATOM 0 H GLY C 16 -2.826 9.584 -8.216 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -0.712 9.786 -10.140 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -0.620 9.166 -8.503 1.00 0.00 H new ATOM 890 N MET C 17 -1.919 6.799 -9.374 1.00 0.00 N ATOM 891 CA MET C 17 -1.945 5.404 -9.799 1.00 0.00 C ATOM 892 C MET C 17 -2.235 5.298 -11.291 1.00 0.00 C ATOM 893 O MET C 17 -1.545 4.587 -12.016 1.00 0.00 O ATOM 894 CB MET C 17 -3.016 4.642 -9.016 1.00 0.00 C ATOM 895 CG MET C 17 -3.003 3.167 -9.431 1.00 0.00 C ATOM 896 SD MET C 17 -4.107 2.224 -8.346 1.00 0.00 S ATOM 897 CE MET C 17 -5.658 2.999 -8.864 1.00 0.00 C ATOM 0 H MET C 17 -2.542 7.020 -8.597 1.00 0.00 H new ATOM 0 HA MET C 17 -0.966 4.968 -9.601 1.00 0.00 H new ATOM 0 HB2 MET C 17 -2.831 4.731 -7.946 1.00 0.00 H new ATOM 0 HB3 MET C 17 -3.998 5.075 -9.207 1.00 0.00 H new ATOM 0 HG2 MET C 17 -3.323 3.067 -10.468 1.00 0.00 H new ATOM 0 HG3 MET C 17 -1.990 2.770 -9.370 1.00 0.00 H new ATOM 0 HE1 MET C 17 -6.488 2.321 -8.665 1.00 0.00 H new ATOM 0 HE2 MET C 17 -5.805 3.925 -8.309 1.00 0.00 H new ATOM 0 HE3 MET C 17 -5.617 3.218 -9.931 1.00 0.00 H new ATOM 907 N ILE C 18 -3.259 6.005 -11.742 1.00 0.00 N ATOM 908 CA ILE C 18 -3.626 5.974 -13.154 1.00 0.00 C ATOM 909 C ILE C 18 -2.474 6.477 -14.017 1.00 0.00 C ATOM 910 O ILE C 18 -2.108 5.850 -15.009 1.00 0.00 O ATOM 911 CB ILE C 18 -4.859 6.840 -13.389 1.00 0.00 C ATOM 912 CG1 ILE C 18 -6.010 6.338 -12.507 1.00 0.00 C ATOM 913 CG2 ILE C 18 -5.271 6.754 -14.865 1.00 0.00 C ATOM 914 CD1 ILE C 18 -7.162 7.359 -12.518 1.00 0.00 C ATOM 0 H ILE C 18 -3.847 6.602 -11.160 1.00 0.00 H new ATOM 0 HA ILE C 18 -3.849 4.944 -13.432 1.00 0.00 H new ATOM 0 HB ILE C 18 -4.630 7.875 -13.136 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -6.364 5.373 -12.870 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -5.658 6.185 -11.487 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -6.152 7.373 -15.033 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -4.453 7.109 -15.492 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -5.500 5.719 -15.119 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -7.976 6.996 -11.890 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -6.805 8.314 -12.134 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -7.522 7.490 -13.538 1.00 0.00 H new ATOM 926 N ASP C 19 -1.904 7.615 -13.630 1.00 0.00 N ATOM 927 CA ASP C 19 -0.795 8.196 -14.372 1.00 0.00 C ATOM 928 C ASP C 19 0.356 7.208 -14.475 1.00 0.00 C ATOM 929 O ASP C 19 0.947 7.037 -15.542 1.00 0.00 O ATOM 930 CB ASP C 19 -0.311 9.468 -13.674 1.00 0.00 C ATOM 931 CG ASP C 19 0.619 10.246 -14.600 1.00 0.00 C ATOM 932 OD1 ASP C 19 1.676 9.726 -14.920 1.00 0.00 O ATOM 933 OD2 ASP C 19 0.260 11.349 -14.977 1.00 0.00 O ATOM 0 H ASP C 19 -2.192 8.149 -12.810 1.00 0.00 H new ATOM 0 HA ASP C 19 -1.143 8.439 -15.376 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -1.164 10.088 -13.396 1.00 0.00 H new ATOM 0 HB3 ASP C 19 0.211 9.211 -12.752 1.00 0.00 H new ATOM 938 N GLY C 20 0.674 6.560 -13.366 1.00 0.00 N ATOM 939 CA GLY C 20 1.761 5.594 -13.348 1.00 0.00 C ATOM 940 C GLY C 20 1.423 4.378 -14.191 1.00 0.00 C ATOM 941 O GLY C 20 2.306 3.780 -14.807 1.00 0.00 O ATOM 0 H GLY C 20 0.199 6.684 -12.472 1.00 0.00 H new ATOM 0 HA2 GLY C 20 2.672 6.060 -13.724 1.00 0.00 H new ATOM 0 HA3 GLY C 20 1.961 5.285 -12.322 1.00 0.00 H new ATOM 945 N TRP C 21 0.149 4.013 -14.218 1.00 0.00 N ATOM 946 CA TRP C 21 -0.287 2.860 -14.996 1.00 0.00 C ATOM 947 C TRP C 21 0.110 3.022 -16.468 1.00 0.00 C ATOM 948 O TRP C 21 0.799 2.173 -17.031 1.00 0.00 O ATOM 949 CB TRP C 21 -1.823 2.707 -14.885 1.00 0.00 C ATOM 950 CG TRP C 21 -2.195 1.257 -14.943 1.00 0.00 C ATOM 951 CD1 TRP C 21 -1.566 0.319 -15.689 1.00 0.00 C ATOM 952 CD2 TRP C 21 -3.258 0.573 -14.240 1.00 0.00 C ATOM 953 NE1 TRP C 21 -2.183 -0.898 -15.481 1.00 0.00 N ATOM 954 CE2 TRP C 21 -3.235 -0.791 -14.595 1.00 0.00 C ATOM 955 CE3 TRP C 21 -4.242 1.006 -13.330 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -4.142 -1.698 -14.073 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -5.167 0.087 -12.797 1.00 0.00 C ATOM 958 CH2 TRP C 21 -5.112 -1.264 -13.173 1.00 0.00 C ATOM 0 H TRP C 21 -0.597 4.494 -13.715 1.00 0.00 H new ATOM 0 HA TRP C 21 0.199 1.968 -14.600 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -2.174 3.145 -13.951 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -2.311 3.250 -15.695 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -0.721 0.494 -16.339 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -1.896 -1.769 -15.927 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -4.287 2.045 -13.040 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -4.097 -2.737 -14.363 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -5.919 0.422 -12.098 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -5.822 -1.967 -12.764 1.00 0.00 H new ATOM 969 N TYR C 22 -0.325 4.118 -17.075 1.00 0.00 N ATOM 970 CA TYR C 22 -0.009 4.378 -18.474 1.00 0.00 C ATOM 971 C TYR C 22 1.501 4.444 -18.671 1.00 0.00 C ATOM 972 O TYR C 22 2.033 3.932 -19.656 1.00 0.00 O ATOM 973 CB TYR C 22 -0.650 5.709 -18.919 1.00 0.00 C ATOM 974 CG TYR C 22 -2.105 5.479 -19.279 1.00 0.00 C ATOM 975 CD1 TYR C 22 -3.079 5.455 -18.275 1.00 0.00 C ATOM 976 CD2 TYR C 22 -2.474 5.291 -20.615 1.00 0.00 C ATOM 977 CE1 TYR C 22 -4.421 5.243 -18.608 1.00 0.00 C ATOM 978 CE2 TYR C 22 -3.815 5.080 -20.947 1.00 0.00 C ATOM 979 CZ TYR C 22 -4.789 5.056 -19.944 1.00 0.00 C ATOM 980 OH TYR C 22 -6.111 4.848 -20.271 1.00 0.00 O ATOM 0 H TYR C 22 -0.893 4.836 -16.626 1.00 0.00 H new ATOM 0 HA TYR C 22 -0.409 3.565 -19.080 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -0.575 6.445 -18.119 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -0.113 6.114 -19.776 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -2.795 5.600 -17.243 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -1.722 5.309 -21.390 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -5.173 5.224 -17.833 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -4.099 4.935 -21.979 1.00 0.00 H new ATOM 0 HH TYR C 22 -6.195 4.738 -21.241 1.00 0.00 H new