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 177:sc= 0 (180deg=-0.00544) USER MOD Single : C 15 THR OG1 : rot 30:sc= 0.448 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 16.125 -5.423 5.611 1.00 0.00 N ATOM 11 CA LEU A 2 14.828 -5.463 4.944 1.00 0.00 C ATOM 12 C LEU A 2 14.128 -4.116 5.066 1.00 0.00 C ATOM 13 O LEU A 2 13.698 -3.540 4.068 1.00 0.00 O ATOM 14 CB LEU A 2 13.945 -6.564 5.565 1.00 0.00 C ATOM 15 CG LEU A 2 12.511 -6.487 4.983 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.564 -6.583 3.445 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.677 -7.648 5.538 1.00 0.00 C ATOM 0 HA LEU A 2 14.989 -5.685 3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.376 -7.544 5.362 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.913 -6.448 6.648 1.00 0.00 H new ATOM 0 HG LEU A 2 12.057 -5.538 5.267 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.553 -6.528 3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.157 -5.759 3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.019 -7.530 3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.667 -7.598 5.131 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.136 -8.595 5.253 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.634 -7.578 6.625 1.00 0.00 H new ATOM 29 N PHE A 3 14.017 -3.618 6.286 1.00 0.00 N ATOM 30 CA PHE A 3 13.368 -2.339 6.514 1.00 0.00 C ATOM 31 C PHE A 3 14.159 -1.222 5.847 1.00 0.00 C ATOM 32 O PHE A 3 13.581 -0.303 5.270 1.00 0.00 O ATOM 33 CB PHE A 3 13.237 -2.067 8.016 1.00 0.00 C ATOM 34 CG PHE A 3 12.382 -3.145 8.650 1.00 0.00 C ATOM 35 CD1 PHE A 3 10.986 -3.069 8.571 1.00 0.00 C ATOM 36 CD2 PHE A 3 12.988 -4.219 9.318 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.196 -4.067 9.158 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.197 -5.216 9.904 1.00 0.00 C ATOM 39 CZ PHE A 3 10.802 -5.139 9.824 1.00 0.00 C ATOM 0 H PHE A 3 14.365 -4.076 7.128 1.00 0.00 H new ATOM 0 HA PHE A 3 12.370 -2.374 6.077 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.223 -2.049 8.481 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.789 -1.087 8.182 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.518 -2.242 8.058 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.065 -4.278 9.381 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.119 -4.009 9.096 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.664 -6.044 10.417 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.192 -5.907 10.276 1.00 0.00 H new ATOM 49 N GLY A 4 15.482 -1.305 5.922 1.00 0.00 N ATOM 50 CA GLY A 4 16.332 -0.291 5.312 1.00 0.00 C ATOM 51 C GLY A 4 16.113 -0.239 3.798 1.00 0.00 C ATOM 52 O GLY A 4 16.160 0.832 3.190 1.00 0.00 O ATOM 0 H GLY A 4 15.985 -2.056 6.394 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.115 0.684 5.749 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.378 -0.510 5.526 1.00 0.00 H new ATOM 56 N ALA A 5 15.878 -1.407 3.198 1.00 0.00 N ATOM 57 CA ALA A 5 15.660 -1.492 1.754 1.00 0.00 C ATOM 58 C ALA A 5 14.361 -0.791 1.356 1.00 0.00 C ATOM 59 O ALA A 5 14.322 -0.046 0.379 1.00 0.00 O ATOM 60 CB ALA A 5 15.599 -2.961 1.330 1.00 0.00 C ATOM 0 H ALA A 5 15.834 -2.302 3.686 1.00 0.00 H new ATOM 0 HA ALA A 5 16.489 -0.995 1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.437 -3.023 0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.538 -3.452 1.584 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.779 -3.456 1.850 1.00 0.00 H new ATOM 66 N ILE A 6 13.307 -1.035 2.119 1.00 0.00 N ATOM 67 CA ILE A 6 12.012 -0.419 1.835 1.00 0.00 C ATOM 68 C ILE A 6 12.057 1.082 2.110 1.00 0.00 C ATOM 69 O ILE A 6 11.561 1.887 1.318 1.00 0.00 O ATOM 70 CB ILE A 6 10.924 -1.064 2.696 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.928 -2.595 2.463 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.552 -0.481 2.309 1.00 0.00 C ATOM 73 CD1 ILE A 6 9.974 -3.286 3.463 1.00 0.00 C ATOM 0 H ILE A 6 13.317 -1.649 2.933 1.00 0.00 H new ATOM 0 HA ILE A 6 11.782 -0.577 0.781 1.00 0.00 H new ATOM 0 HB ILE A 6 11.117 -0.858 3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.619 -2.816 1.441 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.938 -2.986 2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.776 -0.940 2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.555 0.596 2.474 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.353 -0.687 1.257 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.984 -4.362 3.291 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.302 -3.078 4.482 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.962 -2.906 3.323 1.00 0.00 H new ATOM 85 N ALA A 7 12.650 1.451 3.236 1.00 0.00 N ATOM 86 CA ALA A 7 12.750 2.858 3.606 1.00 0.00 C ATOM 87 C ALA A 7 13.617 3.613 2.607 1.00 0.00 C ATOM 88 O ALA A 7 13.280 4.721 2.190 1.00 0.00 O ATOM 89 CB ALA A 7 13.349 2.987 5.005 1.00 0.00 C ATOM 0 H ALA A 7 13.066 0.803 3.905 1.00 0.00 H new ATOM 0 HA ALA A 7 11.749 3.289 3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.421 4.041 5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.711 2.471 5.723 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.343 2.541 5.018 1.00 0.00 H new ATOM 95 N ALA A 8 14.727 3.009 2.225 1.00 0.00 N ATOM 96 CA ALA A 8 15.629 3.631 1.275 1.00 0.00 C ATOM 97 C ALA A 8 15.044 3.578 -0.130 1.00 0.00 C ATOM 98 O ALA A 8 15.418 4.367 -0.998 1.00 0.00 O ATOM 99 CB ALA A 8 16.976 2.926 1.297 1.00 0.00 C ATOM 0 H ALA A 8 15.025 2.092 2.557 1.00 0.00 H new ATOM 0 HA ALA A 8 15.764 4.674 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.647 3.400 0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.406 2.994 2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.842 1.878 1.030 1.00 0.00 H new ATOM 105 N PHE A 9 14.117 2.643 -0.353 1.00 0.00 N ATOM 106 CA PHE A 9 13.488 2.505 -1.659 1.00 0.00 C ATOM 107 C PHE A 9 12.593 3.718 -1.956 1.00 0.00 C ATOM 108 O PHE A 9 12.569 4.218 -3.054 1.00 0.00 O ATOM 109 CB PHE A 9 12.651 1.211 -1.708 1.00 0.00 C ATOM 110 CG PHE A 9 11.788 1.204 -2.965 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.391 1.189 -4.228 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.389 1.214 -2.857 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.599 1.185 -5.382 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.600 1.208 -4.012 1.00 0.00 C ATOM 115 CZ PHE A 9 10.205 1.194 -5.274 1.00 0.00 C ATOM 0 H PHE A 9 13.791 1.979 0.349 1.00 0.00 H new ATOM 0 HA PHE A 9 14.270 2.454 -2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.308 0.341 -1.701 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.020 1.141 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.468 1.181 -4.312 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.922 1.226 -1.883 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.065 1.175 -6.356 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.523 1.214 -3.930 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.595 1.190 -6.165 1.00 0.00 H new ATOM 125 N ILE A 10 11.877 4.159 -0.960 1.00 0.00 N ATOM 126 CA ILE A 10 10.983 5.309 -1.110 1.00 0.00 C ATOM 127 C ILE A 10 11.756 6.633 -1.059 1.00 0.00 C ATOM 128 O ILE A 10 11.348 7.621 -1.671 1.00 0.00 O ATOM 129 CB ILE A 10 9.948 5.297 0.015 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.109 4.011 -0.083 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.022 6.518 -0.124 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.271 3.832 1.199 1.00 0.00 C ATOM 0 H ILE A 10 11.884 3.749 -0.026 1.00 0.00 H new ATOM 0 HA ILE A 10 10.495 5.231 -2.082 1.00 0.00 H new ATOM 0 HB ILE A 10 10.457 5.334 0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.454 4.059 -0.953 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.762 3.150 -0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.284 6.509 0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.613 7.432 -0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.512 6.480 -1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.680 2.920 1.123 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.935 3.763 2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.606 4.687 1.321 1.00 0.00 H new ATOM 144 N GLU A 11 12.849 6.663 -0.299 1.00 0.00 N ATOM 145 CA GLU A 11 13.647 7.897 -0.153 1.00 0.00 C ATOM 146 C GLU A 11 14.624 8.117 -1.323 1.00 0.00 C ATOM 147 O GLU A 11 14.652 9.195 -1.918 1.00 0.00 O ATOM 148 CB GLU A 11 14.459 7.818 1.169 1.00 0.00 C ATOM 149 CG GLU A 11 13.696 8.527 2.291 1.00 0.00 C ATOM 150 CD GLU A 11 12.282 7.969 2.396 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.146 6.762 2.459 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.355 8.759 2.414 1.00 0.00 O ATOM 0 H GLU A 11 13.206 5.862 0.223 1.00 0.00 H new ATOM 0 HA GLU A 11 12.951 8.736 -0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.633 6.776 1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.437 8.280 1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.219 8.394 3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.659 9.599 2.095 1.00 0.00 H new ATOM 159 N GLY A 12 15.429 7.105 -1.628 1.00 0.00 N ATOM 160 CA GLY A 12 16.417 7.224 -2.720 1.00 0.00 C ATOM 161 C GLY A 12 15.986 6.472 -3.957 1.00 0.00 C ATOM 162 O GLY A 12 16.567 6.648 -5.027 1.00 0.00 O ATOM 0 H GLY A 12 15.427 6.204 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.560 8.276 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.380 6.842 -2.381 1.00 0.00 H new ATOM 166 N GLY A 13 14.966 5.657 -3.830 1.00 0.00 N ATOM 167 CA GLY A 13 14.462 4.898 -4.981 1.00 0.00 C ATOM 168 C GLY A 13 15.218 3.591 -5.158 1.00 0.00 C ATOM 169 O GLY A 13 15.651 2.975 -4.189 1.00 0.00 O ATOM 0 H GLY A 13 14.464 5.494 -2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.401 4.691 -4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.556 5.500 -5.885 1.00 0.00 H new ATOM 173 N TRP A 14 15.367 3.180 -6.400 1.00 0.00 N ATOM 174 CA TRP A 14 16.064 1.943 -6.710 1.00 0.00 C ATOM 175 C TRP A 14 17.486 1.963 -6.138 1.00 0.00 C ATOM 176 O TRP A 14 17.970 0.958 -5.620 1.00 0.00 O ATOM 177 CB TRP A 14 16.115 1.748 -8.222 1.00 0.00 C ATOM 178 CG TRP A 14 16.775 0.455 -8.534 1.00 0.00 C ATOM 179 CD1 TRP A 14 18.102 0.226 -8.456 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.168 -0.789 -8.976 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.349 -1.086 -8.818 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.183 -1.752 -9.147 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.836 -1.174 -9.240 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.904 -3.045 -9.563 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.549 -2.489 -9.663 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.587 -3.420 -9.823 1.00 0.00 C ATOM 0 H TRP A 14 15.015 3.683 -7.214 1.00 0.00 H new ATOM 0 HA TRP A 14 15.522 1.114 -6.254 1.00 0.00 H new ATOM 0 HB2 TRP A 14 15.106 1.762 -8.635 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.662 2.569 -8.687 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.849 0.948 -8.160 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.277 -1.510 -8.840 1.00 0.00 H new ATOM 0 HE3 TRP A 14 14.035 -0.460 -9.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.705 -3.759 -9.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.529 -2.780 -9.864 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.365 -4.426 -10.147 1.00 0.00 H new ATOM 197 N THR A 15 18.140 3.111 -6.234 1.00 0.00 N ATOM 198 CA THR A 15 19.504 3.255 -5.718 1.00 0.00 C ATOM 199 C THR A 15 19.524 3.110 -4.195 1.00 0.00 C ATOM 200 O THR A 15 20.403 2.451 -3.636 1.00 0.00 O ATOM 201 CB THR A 15 20.065 4.626 -6.109 1.00 0.00 C ATOM 202 OG1 THR A 15 20.049 4.755 -7.527 1.00 0.00 O ATOM 203 CG2 THR A 15 21.501 4.755 -5.604 1.00 0.00 C ATOM 0 H THR A 15 17.756 3.954 -6.660 1.00 0.00 H new ATOM 0 HA THR A 15 20.122 2.469 -6.153 1.00 0.00 H new ATOM 0 HB THR A 15 19.453 5.410 -5.663 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.406 5.632 -7.780 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.899 5.731 -5.883 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.515 4.654 -4.519 1.00 0.00 H new ATOM 0 HG23 THR A 15 22.115 3.972 -6.049 1.00 0.00 H new ATOM 211 N GLY A 16 18.557 3.723 -3.538 1.00 0.00 N ATOM 212 CA GLY A 16 18.470 3.656 -2.083 1.00 0.00 C ATOM 213 C GLY A 16 18.185 2.229 -1.616 1.00 0.00 C ATOM 214 O GLY A 16 18.665 1.804 -0.568 1.00 0.00 O ATOM 0 H GLY A 16 17.821 4.272 -3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.403 4.007 -1.643 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.682 4.322 -1.731 1.00 0.00 H new ATOM 218 N MET A 17 17.407 1.496 -2.401 1.00 0.00 N ATOM 219 CA MET A 17 17.069 0.114 -2.047 1.00 0.00 C ATOM 220 C MET A 17 18.328 -0.731 -1.928 1.00 0.00 C ATOM 221 O MET A 17 18.485 -1.491 -0.971 1.00 0.00 O ATOM 222 CB MET A 17 16.142 -0.487 -3.104 1.00 0.00 C ATOM 223 CG MET A 17 15.708 -1.879 -2.675 1.00 0.00 C ATOM 224 SD MET A 17 14.409 -2.476 -3.790 1.00 0.00 S ATOM 225 CE MET A 17 15.492 -3.090 -5.101 1.00 0.00 C ATOM 0 H MET A 17 17.000 1.825 -3.277 1.00 0.00 H new ATOM 0 HA MET A 17 16.559 0.121 -1.084 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.269 0.151 -3.240 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.654 -0.536 -4.065 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.560 -2.559 -2.694 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.340 -1.857 -1.649 1.00 0.00 H new ATOM 0 HE1 MET A 17 14.891 -3.557 -5.881 1.00 0.00 H new ATOM 0 HE2 MET A 17 16.056 -2.260 -5.526 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.184 -3.824 -4.688 1.00 0.00 H new ATOM 235 N ILE A 18 19.220 -0.599 -2.895 1.00 0.00 N ATOM 236 CA ILE A 18 20.463 -1.361 -2.878 1.00 0.00 C ATOM 237 C ILE A 18 21.295 -1.002 -1.651 1.00 0.00 C ATOM 238 O ILE A 18 21.744 -1.878 -0.918 1.00 0.00 O ATOM 239 CB ILE A 18 21.270 -1.077 -4.144 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.421 -1.407 -5.373 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.537 -1.943 -4.154 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.133 -0.912 -6.630 1.00 0.00 C ATOM 0 H ILE A 18 19.111 0.022 -3.697 1.00 0.00 H new ATOM 0 HA ILE A 18 20.215 -2.422 -2.838 1.00 0.00 H new ATOM 0 HB ILE A 18 21.551 -0.024 -4.164 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.255 -2.482 -5.436 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.441 -0.937 -5.288 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.110 -1.738 -5.058 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.144 -1.710 -3.279 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.258 -2.996 -4.132 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.529 -1.147 -7.507 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.276 0.167 -6.566 1.00 0.00 H new ATOM 0 HD13 ILE A 18 22.103 -1.402 -6.716 1.00 0.00 H new ATOM 254 N ASP A 19 21.505 0.291 -1.438 1.00 0.00 N ATOM 255 CA ASP A 19 22.295 0.746 -0.300 1.00 0.00 C ATOM 256 C ASP A 19 21.646 0.313 1.016 1.00 0.00 C ATOM 257 O ASP A 19 22.335 -0.027 1.976 1.00 0.00 O ATOM 258 CB ASP A 19 22.424 2.273 -0.334 1.00 0.00 C ATOM 259 CG ASP A 19 23.499 2.728 0.647 1.00 0.00 C ATOM 260 OD1 ASP A 19 23.766 1.996 1.585 1.00 0.00 O ATOM 261 OD2 ASP A 19 24.040 3.804 0.445 1.00 0.00 O ATOM 0 H ASP A 19 21.143 1.037 -2.032 1.00 0.00 H new ATOM 0 HA ASP A 19 23.285 0.295 -0.365 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.677 2.602 -1.342 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.469 2.733 -0.079 1.00 0.00 H new ATOM 266 N GLY A 20 20.317 0.334 1.048 1.00 0.00 N ATOM 267 CA GLY A 20 19.586 -0.056 2.249 1.00 0.00 C ATOM 268 C GLY A 20 19.757 -1.547 2.541 1.00 0.00 C ATOM 269 O GLY A 20 19.931 -1.951 3.690 1.00 0.00 O ATOM 0 H GLY A 20 19.728 0.614 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.941 0.527 3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.528 0.174 2.124 1.00 0.00 H new ATOM 273 N TRP A 21 19.705 -2.359 1.487 1.00 0.00 N ATOM 274 CA TRP A 21 19.853 -3.803 1.638 1.00 0.00 C ATOM 275 C TRP A 21 21.287 -4.161 2.022 1.00 0.00 C ATOM 276 O TRP A 21 21.519 -5.093 2.792 1.00 0.00 O ATOM 277 CB TRP A 21 19.475 -4.509 0.334 1.00 0.00 C ATOM 278 CG TRP A 21 19.615 -5.987 0.508 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.636 -6.733 0.025 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.729 -6.908 1.203 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.428 -8.055 0.381 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.265 -8.210 1.110 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.517 -6.737 1.902 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.631 -9.305 1.684 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.872 -7.847 2.485 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.433 -9.128 2.374 1.00 0.00 C ATOM 0 H TRP A 21 19.563 -2.044 0.527 1.00 0.00 H new ATOM 0 HA TRP A 21 19.186 -4.135 2.433 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.450 -4.260 0.057 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.117 -4.165 -0.477 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.474 -6.359 -0.544 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.056 -8.820 0.135 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.081 -5.753 1.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.065 -10.290 1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 15.943 -7.711 3.019 1.00 0.00 H new ATOM 0 HH2 TRP A 21 16.937 -9.976 2.823 1.00 0.00 H new ATOM 365 N PHE B 3 34.082 -3.384 6.482 1.00 0.00 N ATOM 366 CA PHE B 3 33.534 -2.080 6.820 1.00 0.00 C ATOM 367 C PHE B 3 34.256 -0.979 6.045 1.00 0.00 C ATOM 368 O PHE B 3 33.638 -0.007 5.611 1.00 0.00 O ATOM 369 CB PHE B 3 33.670 -1.828 8.321 1.00 0.00 C ATOM 370 CG PHE B 3 32.804 -2.815 9.077 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.411 -2.725 8.993 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.397 -3.819 9.860 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.607 -3.637 9.690 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.593 -4.730 10.556 1.00 0.00 C ATOM 375 CZ PHE B 3 31.198 -4.638 10.471 1.00 0.00 C ATOM 0 HA PHE B 3 32.479 -2.068 6.547 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.711 -1.933 8.626 1.00 0.00 H new ATOM 0 HB3 PHE B 3 33.370 -0.807 8.558 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.955 -1.953 8.391 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.473 -3.888 9.925 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.531 -3.568 9.625 1.00 0.00 H new ATOM 0 HE2 PHE B 3 33.048 -5.503 11.158 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.577 -5.340 11.008 1.00 0.00 H new ATOM 385 N GLY B 4 35.564 -1.138 5.882 1.00 0.00 N ATOM 386 CA GLY B 4 36.356 -0.152 5.163 1.00 0.00 C ATOM 387 C GLY B 4 36.057 -0.187 3.670 1.00 0.00 C ATOM 388 O GLY B 4 35.957 0.848 3.030 1.00 0.00 O ATOM 0 H GLY B 4 36.094 -1.935 6.236 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.146 0.843 5.555 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.416 -0.343 5.329 1.00 0.00 H new ATOM 392 N ALA B 5 35.924 -1.392 3.123 1.00 0.00 N ATOM 393 CA ALA B 5 35.643 -1.551 1.693 1.00 0.00 C ATOM 394 C ALA B 5 34.326 -0.882 1.319 1.00 0.00 C ATOM 395 O ALA B 5 34.276 -0.058 0.410 1.00 0.00 O ATOM 396 CB ALA B 5 35.582 -3.054 1.328 1.00 0.00 C ATOM 0 H ALA B 5 36.005 -2.268 3.640 1.00 0.00 H new ATOM 0 HA ALA B 5 36.448 -1.072 1.135 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.373 -3.162 0.264 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.538 -3.524 1.559 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.792 -3.536 1.904 1.00 0.00 H new ATOM 402 N ILE B 6 33.267 -1.247 2.021 1.00 0.00 N ATOM 403 CA ILE B 6 31.954 -0.680 1.746 1.00 0.00 C ATOM 404 C ILE B 6 31.958 0.827 1.982 1.00 0.00 C ATOM 405 O ILE B 6 31.434 1.596 1.166 1.00 0.00 O ATOM 406 CB ILE B 6 30.902 -1.338 2.650 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.903 -2.853 2.417 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.515 -0.775 2.320 1.00 0.00 C ATOM 409 CD1 ILE B 6 30.061 -3.536 3.501 1.00 0.00 C ATOM 0 H ILE B 6 33.287 -1.928 2.780 1.00 0.00 H new ATOM 0 HA ILE B 6 31.709 -0.871 0.701 1.00 0.00 H new ATOM 0 HB ILE B 6 31.141 -1.128 3.693 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.499 -3.080 1.430 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.924 -3.235 2.440 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.770 -1.243 2.963 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.511 0.302 2.485 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.277 -0.983 1.277 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.061 -4.614 3.337 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.485 -3.319 4.482 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.038 -3.162 3.457 1.00 0.00 H new ATOM 421 N ALA B 7 32.546 1.244 3.097 1.00 0.00 N ATOM 422 CA ALA B 7 32.603 2.664 3.426 1.00 0.00 C ATOM 423 C ALA B 7 33.506 3.401 2.453 1.00 0.00 C ATOM 424 O ALA B 7 33.147 4.459 1.940 1.00 0.00 O ATOM 425 CB ALA B 7 33.125 2.848 4.846 1.00 0.00 C ATOM 0 H ALA B 7 32.985 0.628 3.781 1.00 0.00 H new ATOM 0 HA ALA B 7 31.596 3.076 3.353 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.165 3.911 5.084 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.459 2.344 5.547 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.125 2.421 4.924 1.00 0.00 H new ATOM 431 N ALA B 8 34.681 2.840 2.204 1.00 0.00 N ATOM 432 CA ALA B 8 35.627 3.455 1.290 1.00 0.00 C ATOM 433 C ALA B 8 35.029 3.554 -0.106 1.00 0.00 C ATOM 434 O ALA B 8 35.381 4.434 -0.875 1.00 0.00 O ATOM 435 CB ALA B 8 36.922 2.639 1.237 1.00 0.00 C ATOM 0 H ALA B 8 34.999 1.965 2.621 1.00 0.00 H new ATOM 0 HA ALA B 8 35.851 4.458 1.653 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.622 3.112 0.548 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.366 2.595 2.232 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.701 1.628 0.894 1.00 0.00 H new ATOM 441 N PHE B 9 34.130 2.639 -0.426 1.00 0.00 N ATOM 442 CA PHE B 9 33.503 2.643 -1.739 1.00 0.00 C ATOM 443 C PHE B 9 32.681 3.921 -1.932 1.00 0.00 C ATOM 444 O PHE B 9 32.839 4.625 -2.929 1.00 0.00 O ATOM 445 CB PHE B 9 32.598 1.414 -1.894 1.00 0.00 C ATOM 446 CG PHE B 9 32.227 1.233 -3.350 1.00 0.00 C ATOM 447 CD1 PHE B 9 33.129 0.627 -4.226 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.979 1.667 -3.818 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.789 0.453 -5.571 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.638 1.494 -5.163 1.00 0.00 C ATOM 451 CZ PHE B 9 31.543 0.887 -6.040 1.00 0.00 C ATOM 0 H PHE B 9 33.820 1.892 0.196 1.00 0.00 H new ATOM 0 HA PHE B 9 34.285 2.609 -2.498 1.00 0.00 H new ATOM 0 HB2 PHE B 9 33.110 0.525 -1.526 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.698 1.535 -1.292 1.00 0.00 H new ATOM 0 HD1 PHE B 9 34.090 0.292 -3.865 1.00 0.00 H new ATOM 0 HD2 PHE B 9 30.281 2.135 -3.140 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.487 -0.016 -6.248 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.677 1.829 -5.524 1.00 0.00 H new ATOM 0 HZ PHE B 9 31.281 0.753 -7.079 1.00 0.00 H new ATOM 461 N ILE B 10 31.804 4.209 -0.974 1.00 0.00 N ATOM 462 CA ILE B 10 30.963 5.406 -1.056 1.00 0.00 C ATOM 463 C ILE B 10 31.760 6.666 -0.691 1.00 0.00 C ATOM 464 O ILE B 10 31.787 7.635 -1.448 1.00 0.00 O ATOM 465 CB ILE B 10 29.775 5.267 -0.110 1.00 0.00 C ATOM 466 CG1 ILE B 10 28.967 4.015 -0.481 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.881 6.506 -0.224 1.00 0.00 C ATOM 468 CD1 ILE B 10 27.974 3.700 0.636 1.00 0.00 C ATOM 0 H ILE B 10 31.656 3.640 -0.141 1.00 0.00 H new ATOM 0 HA ILE B 10 30.610 5.504 -2.083 1.00 0.00 H new ATOM 0 HB ILE B 10 30.137 5.175 0.914 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.436 4.177 -1.419 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.637 3.169 -0.636 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.032 6.406 0.452 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.454 7.394 0.042 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.520 6.601 -1.248 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.400 2.811 0.373 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.516 3.520 1.565 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.296 4.543 0.769 1.00 0.00 H new ATOM 701 N PHE C 3 -1.134 -3.706 6.302 1.00 0.00 N ATOM 702 CA PHE C 3 -1.734 -2.425 6.662 1.00 0.00 C ATOM 703 C PHE C 3 -0.961 -1.272 6.028 1.00 0.00 C ATOM 704 O PHE C 3 -1.550 -0.356 5.453 1.00 0.00 O ATOM 705 CB PHE C 3 -1.741 -2.259 8.190 1.00 0.00 C ATOM 706 CG PHE C 3 -2.802 -3.159 8.792 1.00 0.00 C ATOM 707 CD1 PHE C 3 -4.156 -2.862 8.603 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.429 -4.286 9.538 1.00 0.00 C ATOM 709 CE1 PHE C 3 -5.138 -3.689 9.156 1.00 0.00 C ATOM 710 CE2 PHE C 3 -3.413 -5.114 10.091 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.768 -4.814 9.900 1.00 0.00 C ATOM 0 HA PHE C 3 -2.758 -2.409 6.289 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.762 -2.510 8.598 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -1.939 -1.220 8.453 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.443 -1.993 8.029 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -1.384 -4.515 9.686 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -6.183 -3.459 9.009 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -3.128 -5.984 10.665 1.00 0.00 H new ATOM 0 HZ PHE C 3 -5.527 -5.452 10.328 1.00 0.00 H new ATOM 721 N GLY C 4 0.358 -1.322 6.143 1.00 0.00 N ATOM 722 CA GLY C 4 1.206 -0.277 5.582 1.00 0.00 C ATOM 723 C GLY C 4 1.095 -0.234 4.064 1.00 0.00 C ATOM 724 O GLY C 4 1.159 0.834 3.457 1.00 0.00 O ATOM 0 H GLY C 4 0.864 -2.070 6.617 1.00 0.00 H new ATOM 0 HA2 GLY C 4 0.920 0.689 5.998 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.243 -0.453 5.869 1.00 0.00 H new ATOM 728 N ALA C 5 0.933 -1.398 3.456 1.00 0.00 N ATOM 729 CA ALA C 5 0.816 -1.480 2.005 1.00 0.00 C ATOM 730 C ALA C 5 -0.474 -0.824 1.530 1.00 0.00 C ATOM 731 O ALA C 5 -0.469 -0.044 0.576 1.00 0.00 O ATOM 732 CB ALA C 5 0.850 -2.958 1.555 1.00 0.00 C ATOM 0 H ALA C 5 0.879 -2.295 3.939 1.00 0.00 H new ATOM 0 HA ALA C 5 1.658 -0.949 1.561 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.762 -3.010 0.470 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.792 -3.411 1.865 1.00 0.00 H new ATOM 0 HB3 ALA C 5 0.020 -3.497 2.013 1.00 0.00 H new ATOM 738 N ILE C 6 -1.570 -1.133 2.191 1.00 0.00 N ATOM 739 CA ILE C 6 -2.848 -0.559 1.817 1.00 0.00 C ATOM 740 C ILE C 6 -2.803 0.958 1.968 1.00 0.00 C ATOM 741 O ILE C 6 -3.273 1.698 1.095 1.00 0.00 O ATOM 742 CB ILE C 6 -3.961 -1.142 2.706 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.126 -2.639 2.395 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.282 -0.417 2.426 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.000 -3.301 3.469 1.00 0.00 C ATOM 0 H ILE C 6 -1.604 -1.773 2.984 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.057 -0.804 0.776 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.693 -1.010 3.754 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.581 -2.768 1.413 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.150 -3.122 2.359 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.067 -0.833 3.058 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.167 0.645 2.643 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.553 -0.546 1.378 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.113 -4.361 3.243 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.527 -3.186 4.444 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -5.981 -2.826 3.483 1.00 0.00 H new ATOM 757 N ALA C 7 -2.237 1.415 3.072 1.00 0.00 N ATOM 758 CA ALA C 7 -2.134 2.848 3.328 1.00 0.00 C ATOM 759 C ALA C 7 -1.254 3.514 2.264 1.00 0.00 C ATOM 760 O ALA C 7 -1.562 4.604 1.786 1.00 0.00 O ATOM 761 CB ALA C 7 -1.548 3.098 4.752 1.00 0.00 C ATOM 0 H ALA C 7 -1.843 0.822 3.803 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.130 3.287 3.279 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.475 4.171 4.932 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.202 2.648 5.499 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.556 2.651 4.821 1.00 0.00 H new ATOM 767 N ALA C 8 -0.169 2.851 1.901 1.00 0.00 N ATOM 768 CA ALA C 8 0.735 3.388 0.896 1.00 0.00 C ATOM 769 C ALA C 8 0.009 3.564 -0.442 1.00 0.00 C ATOM 770 O ALA C 8 0.303 4.487 -1.201 1.00 0.00 O ATOM 771 CB ALA C 8 1.935 2.443 0.717 1.00 0.00 C ATOM 0 H ALA C 8 0.107 1.946 2.283 1.00 0.00 H new ATOM 0 HA ALA C 8 1.089 4.363 1.231 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.609 2.850 -0.037 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.466 2.346 1.664 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.582 1.463 0.397 1.00 0.00 H new ATOM 777 N PHE C 9 -0.937 2.674 -0.717 1.00 0.00 N ATOM 778 CA PHE C 9 -1.699 2.740 -1.957 1.00 0.00 C ATOM 779 C PHE C 9 -2.579 3.991 -1.992 1.00 0.00 C ATOM 780 O PHE C 9 -2.647 4.686 -3.007 1.00 0.00 O ATOM 781 CB PHE C 9 -2.583 1.503 -2.085 1.00 0.00 C ATOM 782 CG PHE C 9 -3.271 1.514 -3.437 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.524 1.308 -4.603 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.655 1.736 -3.522 1.00 0.00 C ATOM 785 CE1 PHE C 9 -3.156 1.322 -5.853 1.00 0.00 C ATOM 786 CE2 PHE C 9 -5.286 1.749 -4.773 1.00 0.00 C ATOM 787 CZ PHE C 9 -4.537 1.542 -5.938 1.00 0.00 C ATOM 0 H PHE C 9 -1.194 1.902 -0.101 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.994 2.783 -2.788 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.982 0.600 -1.978 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.325 1.489 -1.287 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.459 1.138 -4.539 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.233 1.897 -2.624 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -2.578 1.163 -6.752 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -6.351 1.919 -4.839 1.00 0.00 H new ATOM 0 HZ PHE C 9 -5.024 1.552 -6.902 1.00 0.00 H new ATOM 797 N ILE C 10 -3.253 4.264 -0.868 1.00 0.00 N ATOM 798 CA ILE C 10 -4.134 5.433 -0.777 1.00 0.00 C ATOM 799 C ILE C 10 -3.322 6.724 -0.761 1.00 0.00 C ATOM 800 O ILE C 10 -3.656 7.686 -1.454 1.00 0.00 O ATOM 801 CB ILE C 10 -4.987 5.347 0.500 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.740 4.009 0.520 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.004 6.501 0.529 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.570 3.907 1.801 1.00 0.00 C ATOM 0 H ILE C 10 -3.206 3.699 -0.020 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.784 5.440 -1.652 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.336 5.418 1.371 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.388 3.932 -0.353 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.033 3.181 0.466 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.605 6.434 1.436 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.474 7.453 0.514 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.655 6.434 -0.343 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.104 2.957 1.814 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.911 3.965 2.667 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.287 4.727 1.836 1.00 0.00 H new ATOM 816 N GLU C 11 -2.261 6.744 0.035 1.00 0.00 N ATOM 817 CA GLU C 11 -1.418 7.928 0.134 1.00 0.00 C ATOM 818 C GLU C 11 -1.030 8.429 -1.264 1.00 0.00 C ATOM 819 O GLU C 11 -0.562 9.557 -1.419 1.00 0.00 O ATOM 820 CB GLU C 11 -0.143 7.607 0.958 1.00 0.00 C ATOM 821 CG GLU C 11 -0.416 7.853 2.458 1.00 0.00 C ATOM 822 CD GLU C 11 -1.571 6.975 2.932 1.00 0.00 C ATOM 823 OE1 GLU C 11 -2.663 7.135 2.413 1.00 0.00 O ATOM 824 OE2 GLU C 11 -1.344 6.155 3.808 1.00 0.00 O ATOM 0 H GLU C 11 -1.965 5.960 0.617 1.00 0.00 H new ATOM 0 HA GLU C 11 -1.979 8.713 0.641 1.00 0.00 H new ATOM 0 HB2 GLU C 11 0.154 6.570 0.798 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.685 8.231 0.622 1.00 0.00 H new ATOM 0 HG2 GLU C 11 0.480 7.634 3.039 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -0.655 8.903 2.625 1.00 0.00 H new ATOM 869 N THR C 15 -6.886 11.427 -6.417 1.00 0.00 N ATOM 870 CA THR C 15 -6.895 12.109 -7.710 1.00 0.00 C ATOM 871 C THR C 15 -5.748 11.610 -8.591 1.00 0.00 C ATOM 872 O THR C 15 -5.802 11.717 -9.817 1.00 0.00 O ATOM 873 CB THR C 15 -6.762 13.626 -7.501 1.00 0.00 C ATOM 874 OG1 THR C 15 -7.588 14.025 -6.417 1.00 0.00 O ATOM 875 CG2 THR C 15 -7.194 14.362 -8.771 1.00 0.00 C ATOM 0 HA THR C 15 -7.840 11.891 -8.209 1.00 0.00 H new ATOM 0 HB THR C 15 -5.723 13.872 -7.280 1.00 0.00 H new ATOM 0 HG1 THR C 15 -7.660 13.290 -5.773 1.00 0.00 H new ATOM 0 HG21 THR C 15 -7.098 15.437 -8.619 1.00 0.00 H new ATOM 0 HG22 THR C 15 -6.560 14.055 -9.603 1.00 0.00 H new ATOM 0 HG23 THR C 15 -8.232 14.119 -8.997 1.00 0.00 H new ATOM 883 N GLY C 16 -4.714 11.062 -7.955 1.00 0.00 N ATOM 884 CA GLY C 16 -3.562 10.547 -8.689 1.00 0.00 C ATOM 885 C GLY C 16 -3.949 9.332 -9.522 1.00 0.00 C ATOM 886 O GLY C 16 -3.557 9.214 -10.683 1.00 0.00 O ATOM 0 H GLY C 16 -4.651 10.964 -6.942 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -3.161 11.326 -9.338 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -2.771 10.277 -7.990 1.00 0.00 H new ATOM 890 N MET C 17 -4.712 8.433 -8.919 1.00 0.00 N ATOM 891 CA MET C 17 -5.144 7.219 -9.612 1.00 0.00 C ATOM 892 C MET C 17 -5.945 7.562 -10.866 1.00 0.00 C ATOM 893 O MET C 17 -5.684 7.029 -11.942 1.00 0.00 O ATOM 894 CB MET C 17 -5.997 6.360 -8.671 1.00 0.00 C ATOM 895 CG MET C 17 -6.480 5.094 -9.409 1.00 0.00 C ATOM 896 SD MET C 17 -6.833 3.794 -8.201 1.00 0.00 S ATOM 897 CE MET C 17 -8.514 4.316 -7.794 1.00 0.00 C ATOM 0 H MET C 17 -5.045 8.516 -7.958 1.00 0.00 H new ATOM 0 HA MET C 17 -4.257 6.661 -9.912 1.00 0.00 H new ATOM 0 HB2 MET C 17 -5.415 6.080 -7.793 1.00 0.00 H new ATOM 0 HB3 MET C 17 -6.853 6.934 -8.317 1.00 0.00 H new ATOM 0 HG2 MET C 17 -7.374 5.318 -9.991 1.00 0.00 H new ATOM 0 HG3 MET C 17 -5.718 4.756 -10.112 1.00 0.00 H new ATOM 0 HE1 MET C 17 -8.935 3.640 -7.050 1.00 0.00 H new ATOM 0 HE2 MET C 17 -8.493 5.329 -7.393 1.00 0.00 H new ATOM 0 HE3 MET C 17 -9.130 4.294 -8.693 1.00 0.00 H new ATOM 907 N ILE C 18 -6.918 8.448 -10.723 1.00 0.00 N ATOM 908 CA ILE C 18 -7.745 8.842 -11.859 1.00 0.00 C ATOM 909 C ILE C 18 -6.885 9.457 -12.955 1.00 0.00 C ATOM 910 O ILE C 18 -7.004 9.099 -14.127 1.00 0.00 O ATOM 911 CB ILE C 18 -8.802 9.851 -11.411 1.00 0.00 C ATOM 912 CG1 ILE C 18 -9.579 9.276 -10.217 1.00 0.00 C ATOM 913 CG2 ILE C 18 -9.779 10.131 -12.569 1.00 0.00 C ATOM 914 CD1 ILE C 18 -10.713 10.242 -9.817 1.00 0.00 C ATOM 0 H ILE C 18 -7.155 8.905 -9.843 1.00 0.00 H new ATOM 0 HA ILE C 18 -8.237 7.953 -12.253 1.00 0.00 H new ATOM 0 HB ILE C 18 -8.313 10.781 -11.119 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -9.993 8.302 -10.476 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -8.906 9.122 -9.374 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -10.531 10.851 -12.245 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -9.230 10.537 -13.418 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -10.269 9.203 -12.864 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -11.261 9.829 -8.970 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -10.288 11.207 -9.539 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -11.393 10.374 -10.659 1.00 0.00 H new ATOM 926 N ASP C 19 -6.019 10.384 -12.568 1.00 0.00 N ATOM 927 CA ASP C 19 -5.139 11.046 -13.525 1.00 0.00 C ATOM 928 C ASP C 19 -4.303 10.026 -14.287 1.00 0.00 C ATOM 929 O ASP C 19 -4.219 10.072 -15.513 1.00 0.00 O ATOM 930 CB ASP C 19 -4.208 12.013 -12.789 1.00 0.00 C ATOM 931 CG ASP C 19 -3.508 12.929 -13.791 1.00 0.00 C ATOM 932 OD1 ASP C 19 -4.135 13.877 -14.234 1.00 0.00 O ATOM 933 OD2 ASP C 19 -2.358 12.666 -14.101 1.00 0.00 O ATOM 0 H ASP C 19 -5.906 10.694 -11.603 1.00 0.00 H new ATOM 0 HA ASP C 19 -5.757 11.595 -14.235 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -4.779 12.609 -12.076 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -3.468 11.454 -12.217 1.00 0.00 H new ATOM 938 N GLY C 20 -3.686 9.112 -13.553 1.00 0.00 N ATOM 939 CA GLY C 20 -2.855 8.088 -14.172 1.00 0.00 C ATOM 940 C GLY C 20 -3.679 7.186 -15.068 1.00 0.00 C ATOM 941 O GLY C 20 -3.186 6.684 -16.077 1.00 0.00 O ATOM 0 H GLY C 20 -3.743 9.057 -12.536 1.00 0.00 H new ATOM 0 HA2 GLY C 20 -2.064 8.560 -14.755 1.00 0.00 H new ATOM 0 HA3 GLY C 20 -2.369 7.493 -13.399 1.00 0.00 H new ATOM 945 N TRP C 21 -4.940 6.983 -14.709 1.00 0.00 N ATOM 946 CA TRP C 21 -5.817 6.139 -15.505 1.00 0.00 C ATOM 947 C TRP C 21 -5.943 6.704 -16.933 1.00 0.00 C ATOM 948 O TRP C 21 -5.744 5.992 -17.915 1.00 0.00 O ATOM 949 CB TRP C 21 -7.216 6.066 -14.841 1.00 0.00 C ATOM 950 CG TRP C 21 -7.852 4.733 -15.124 1.00 0.00 C ATOM 951 CD1 TRP C 21 -7.663 4.000 -16.247 1.00 0.00 C ATOM 952 CD2 TRP C 21 -8.764 3.973 -14.291 1.00 0.00 C ATOM 953 NE1 TRP C 21 -8.405 2.838 -16.148 1.00 0.00 N ATOM 954 CE2 TRP C 21 -9.101 2.777 -14.961 1.00 0.00 C ATOM 955 CE3 TRP C 21 -9.330 4.204 -13.024 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -9.961 1.845 -14.404 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -10.206 3.258 -12.456 1.00 0.00 C ATOM 958 CH2 TRP C 21 -10.517 2.080 -13.151 1.00 0.00 C ATOM 0 H TRP C 21 -5.374 7.388 -13.879 1.00 0.00 H new ATOM 0 HA TRP C 21 -5.392 5.137 -15.559 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -7.125 6.213 -13.765 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -7.850 6.868 -15.220 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -7.036 4.277 -17.082 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -8.434 2.114 -16.866 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -9.092 5.109 -12.485 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -10.199 0.939 -14.941 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -10.639 3.440 -11.483 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -11.188 1.356 -12.713 1.00 0.00 H new ATOM 969 N TYR C 22 -6.265 7.991 -17.026 1.00 0.00 N ATOM 970 CA TYR C 22 -6.405 8.644 -18.325 1.00 0.00 C ATOM 971 C TYR C 22 -5.048 8.765 -19.011 1.00 0.00 C ATOM 972 O TYR C 22 -4.933 8.576 -20.221 1.00 0.00 O ATOM 973 CB TYR C 22 -7.023 10.041 -18.147 1.00 0.00 C ATOM 974 CG TYR C 22 -8.511 9.909 -17.877 1.00 0.00 C ATOM 975 CD1 TYR C 22 -9.387 9.608 -18.928 1.00 0.00 C ATOM 976 CD2 TYR C 22 -9.010 10.088 -16.579 1.00 0.00 C ATOM 977 CE1 TYR C 22 -10.760 9.486 -18.683 1.00 0.00 C ATOM 978 CE2 TYR C 22 -10.385 9.965 -16.335 1.00 0.00 C ATOM 979 CZ TYR C 22 -11.258 9.663 -17.387 1.00 0.00 C ATOM 980 OH TYR C 22 -12.611 9.543 -17.146 1.00 0.00 O ATOM 0 H TYR C 22 -6.433 8.599 -16.224 1.00 0.00 H new ATOM 0 HA TYR C 22 -7.061 8.037 -18.949 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -6.538 10.562 -17.321 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -6.857 10.640 -19.043 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -9.003 9.470 -19.928 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -8.336 10.320 -15.768 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -11.435 9.255 -19.494 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -10.771 10.103 -15.336 1.00 0.00 H new ATOM 0 HH TYR C 22 -12.788 9.695 -16.194 1.00 0.00 H new