USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 364 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 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 87:sc= -0.281 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.518 USER MOD Single : A 36 GLN : amide:sc= -1.95 K(o=-2,f=-3.2!) USER MOD Single : A 40 THR OG1 : rot -140:sc= -0.334 USER MOD Single : A 41 THR OG1 : rot -170:sc= -1.87! USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 1.44 K(o=1.4,f=-7.5!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0241 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 ASN : amide:sc= -0.371 K(o=-0.37,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 1.645 -1.107 -4.366 1.00 34.15 N ATOM 19 CA GLY A 20 1.405 -1.864 -5.580 1.00 54.13 C ATOM 20 C GLY A 20 0.071 -1.528 -6.219 1.00 23.24 C ATOM 21 O GLY A 20 -0.280 -0.357 -6.362 1.00 3.43 O ATOM 0 HA2 GLY A 20 2.206 -1.666 -6.292 1.00 54.13 H new ATOM 0 HA3 GLY A 20 1.437 -2.930 -5.352 1.00 54.13 H new ATOM 25 N CYS A 21 -0.674 -2.558 -6.605 1.00 62.31 N ATOM 26 CA CYS A 21 -1.975 -2.368 -7.234 1.00 32.10 C ATOM 27 C CYS A 21 -3.076 -3.044 -6.421 1.00 50.34 C ATOM 28 O CYS A 21 -2.802 -3.860 -5.541 1.00 60.20 O ATOM 29 CB CYS A 21 -1.963 -2.925 -8.659 1.00 21.32 C ATOM 30 SG CYS A 21 -1.440 -1.722 -9.923 1.00 70.41 S ATOM 0 H CYS A 21 -0.399 -3.534 -6.493 1.00 62.31 H new ATOM 0 HA CYS A 21 -2.180 -1.298 -7.271 1.00 32.10 H new ATOM 0 HB2 CYS A 21 -1.297 -3.787 -8.695 1.00 21.32 H new ATOM 0 HB3 CYS A 21 -2.962 -3.284 -8.906 1.00 21.32 H new ATOM 35 N THR A 22 -4.324 -2.698 -6.723 1.00 2.10 N ATOM 36 CA THR A 22 -5.466 -3.269 -6.021 1.00 72.31 C ATOM 37 C THR A 22 -6.410 -3.973 -6.989 1.00 72.21 C ATOM 38 O THR A 22 -6.477 -3.627 -8.169 1.00 11.23 O ATOM 39 CB THR A 22 -6.250 -2.190 -5.251 1.00 41.43 C ATOM 40 OG1 THR A 22 -6.931 -1.329 -6.171 1.00 72.32 O ATOM 41 CG2 THR A 22 -5.318 -1.367 -4.374 1.00 54.33 C ATOM 0 H THR A 22 -4.569 -2.025 -7.449 1.00 2.10 H new ATOM 0 HA THR A 22 -5.069 -3.995 -5.311 1.00 72.31 H new ATOM 0 HB THR A 22 -6.979 -2.688 -4.612 1.00 41.43 H new ATOM 0 HG1 THR A 22 -7.429 -0.647 -5.674 1.00 72.32 H new ATOM 0 HG21 THR A 22 -5.894 -0.611 -3.840 1.00 54.33 H new ATOM 0 HG22 THR A 22 -4.823 -2.020 -3.656 1.00 54.33 H new ATOM 0 HG23 THR A 22 -4.569 -0.879 -4.997 1.00 54.33 H new ATOM 49 N TYR A 23 -7.139 -4.962 -6.483 1.00 62.15 N ATOM 50 CA TYR A 23 -8.079 -5.716 -7.305 1.00 25.24 C ATOM 51 C TYR A 23 -9.459 -5.756 -6.655 1.00 64.54 C ATOM 52 O TYR A 23 -9.583 -5.753 -5.430 1.00 42.32 O ATOM 53 CB TYR A 23 -7.566 -7.140 -7.527 1.00 5.01 C ATOM 54 CG TYR A 23 -8.551 -8.033 -8.246 1.00 32.45 C ATOM 55 CD1 TYR A 23 -9.416 -8.858 -7.536 1.00 62.34 C ATOM 56 CD2 TYR A 23 -8.617 -8.054 -9.633 1.00 54.41 C ATOM 57 CE1 TYR A 23 -10.318 -9.677 -8.189 1.00 4.15 C ATOM 58 CE2 TYR A 23 -9.517 -8.868 -10.294 1.00 1.35 C ATOM 59 CZ TYR A 23 -10.365 -9.678 -9.567 1.00 43.30 C ATOM 60 OH TYR A 23 -11.261 -10.491 -10.221 1.00 72.22 O ATOM 0 H TYR A 23 -7.097 -5.260 -5.508 1.00 62.15 H new ATOM 0 HA TYR A 23 -8.165 -5.214 -8.269 1.00 25.24 H new ATOM 0 HB2 TYR A 23 -6.640 -7.098 -8.101 1.00 5.01 H new ATOM 0 HB3 TYR A 23 -7.323 -7.584 -6.562 1.00 5.01 H new ATOM 0 HD1 TYR A 23 -9.383 -8.859 -6.457 1.00 62.34 H new ATOM 0 HD2 TYR A 23 -7.953 -7.423 -10.205 1.00 54.41 H new ATOM 0 HE1 TYR A 23 -10.982 -10.313 -7.623 1.00 4.15 H new ATOM 0 HE2 TYR A 23 -9.556 -8.870 -11.373 1.00 1.35 H new ATOM 0 HH TYR A 23 -12.117 -10.023 -10.318 1.00 72.22 H new ATOM 70 N THR A 24 -10.496 -5.796 -7.487 1.00 5.34 N ATOM 71 CA THR A 24 -11.867 -5.836 -6.996 1.00 72.30 C ATOM 72 C THR A 24 -12.478 -7.220 -7.186 1.00 55.32 C ATOM 73 O THR A 24 -12.691 -7.665 -8.314 1.00 54.45 O ATOM 74 CB THR A 24 -12.750 -4.795 -7.710 1.00 31.05 C ATOM 75 OG1 THR A 24 -12.094 -3.522 -7.722 1.00 64.42 O ATOM 76 CG2 THR A 24 -14.101 -4.668 -7.021 1.00 44.21 C ATOM 0 H THR A 24 -10.411 -5.802 -8.503 1.00 5.34 H new ATOM 0 HA THR A 24 -11.829 -5.601 -5.932 1.00 72.30 H new ATOM 0 HB THR A 24 -12.912 -5.130 -8.735 1.00 31.05 H new ATOM 0 HG1 THR A 24 -12.661 -2.866 -8.179 1.00 64.42 H new ATOM 0 HG21 THR A 24 -14.707 -3.927 -7.543 1.00 44.21 H new ATOM 0 HG22 THR A 24 -14.610 -5.631 -7.039 1.00 44.21 H new ATOM 0 HG23 THR A 24 -13.954 -4.354 -5.988 1.00 44.21 H new ATOM 84 N ILE A 25 -12.759 -7.895 -6.077 1.00 11.02 N ATOM 85 CA ILE A 25 -13.348 -9.228 -6.122 1.00 41.45 C ATOM 86 C ILE A 25 -14.846 -9.157 -6.398 1.00 31.53 C ATOM 87 O ILE A 25 -15.631 -8.793 -5.523 1.00 2.14 O ATOM 88 CB ILE A 25 -13.114 -9.992 -4.806 1.00 13.31 C ATOM 89 CG1 ILE A 25 -11.641 -9.914 -4.400 1.00 12.42 C ATOM 90 CG2 ILE A 25 -13.554 -11.441 -4.950 1.00 23.24 C ATOM 91 CD1 ILE A 25 -11.333 -10.631 -3.104 1.00 64.24 C ATOM 0 H ILE A 25 -12.588 -7.541 -5.136 1.00 11.02 H new ATOM 0 HA ILE A 25 -12.856 -9.764 -6.934 1.00 41.45 H new ATOM 0 HB ILE A 25 -13.712 -9.527 -4.022 1.00 13.31 H new ATOM 0 HG12 ILE A 25 -11.030 -10.340 -5.196 1.00 12.42 H new ATOM 0 HG13 ILE A 25 -11.354 -8.867 -4.304 1.00 12.42 H new ATOM 0 HG21 ILE A 25 -13.382 -11.968 -4.012 1.00 23.24 H new ATOM 0 HG22 ILE A 25 -14.615 -11.476 -5.197 1.00 23.24 H new ATOM 0 HG23 ILE A 25 -12.980 -11.918 -5.744 1.00 23.24 H new ATOM 0 HD11 ILE A 25 -10.271 -10.534 -2.878 1.00 64.24 H new ATOM 0 HD12 ILE A 25 -11.917 -10.190 -2.296 1.00 64.24 H new ATOM 0 HD13 ILE A 25 -11.588 -11.686 -3.202 1.00 64.24 H new ATOM 103 N GLN A 26 -15.235 -9.511 -7.618 1.00 51.24 N ATOM 104 CA GLN A 26 -16.640 -9.489 -8.008 1.00 50.12 C ATOM 105 C GLN A 26 -17.221 -10.899 -8.028 1.00 55.32 C ATOM 106 O GLN A 26 -16.500 -11.893 -8.119 1.00 15.44 O ATOM 107 CB GLN A 26 -16.799 -8.839 -9.384 1.00 34.22 C ATOM 108 CG GLN A 26 -16.950 -7.327 -9.329 1.00 21.51 C ATOM 109 CD GLN A 26 -17.501 -6.749 -10.617 1.00 41.41 C ATOM 110 OE1 GLN A 26 -18.699 -6.838 -10.889 1.00 4.42 O ATOM 111 NE2 GLN A 26 -16.628 -6.151 -11.419 1.00 4.30 N ATOM 0 H GLN A 26 -14.598 -9.816 -8.353 1.00 51.24 H new ATOM 0 HA GLN A 26 -17.187 -8.901 -7.271 1.00 50.12 H new ATOM 0 HB2 GLN A 26 -15.932 -9.087 -9.996 1.00 34.22 H new ATOM 0 HB3 GLN A 26 -17.671 -9.265 -9.879 1.00 34.22 H new ATOM 0 HG2 GLN A 26 -17.611 -7.061 -8.504 1.00 21.51 H new ATOM 0 HG3 GLN A 26 -15.980 -6.876 -9.118 1.00 21.51 H new ATOM 0 HE21 GLN A 26 -15.644 -6.100 -11.154 1.00 4.30 H new ATOM 0 HE22 GLN A 26 -16.941 -5.743 -12.300 1.00 4.30 H new ATOM 120 N PRO A 27 -18.557 -10.990 -7.941 1.00 41.25 N ATOM 121 CA PRO A 27 -19.265 -12.273 -7.948 1.00 22.52 C ATOM 122 C PRO A 27 -19.047 -13.049 -9.242 1.00 61.33 C ATOM 123 O PRO A 27 -19.798 -12.895 -10.204 1.00 53.20 O ATOM 124 CB PRO A 27 -20.734 -11.869 -7.808 1.00 14.22 C ATOM 125 CG PRO A 27 -20.778 -10.444 -8.242 1.00 20.31 C ATOM 126 CD PRO A 27 -19.479 -9.847 -7.831 1.00 44.33 C ATOM 0 HA PRO A 27 -18.914 -12.936 -7.157 1.00 22.52 H new ATOM 0 HB2 PRO A 27 -21.377 -12.492 -8.430 1.00 14.22 H new ATOM 0 HB3 PRO A 27 -21.079 -11.981 -6.780 1.00 14.22 H new ATOM 0 HG2 PRO A 27 -20.917 -10.369 -9.320 1.00 20.31 H new ATOM 0 HG3 PRO A 27 -21.612 -9.920 -7.776 1.00 20.31 H new ATOM 0 HD2 PRO A 27 -19.186 -9.024 -8.483 1.00 44.33 H new ATOM 0 HD3 PRO A 27 -19.517 -9.452 -6.816 1.00 44.33 H new ATOM 134 N GLY A 28 -18.013 -13.885 -9.259 1.00 61.32 N ATOM 135 CA GLY A 28 -17.715 -14.673 -10.441 1.00 73.10 C ATOM 136 C GLY A 28 -16.228 -14.762 -10.719 1.00 41.44 C ATOM 137 O GLY A 28 -15.783 -15.616 -11.486 1.00 24.02 O ATOM 0 H GLY A 28 -17.376 -14.031 -8.475 1.00 61.32 H new ATOM 0 HA2 GLY A 28 -18.119 -15.678 -10.315 1.00 73.10 H new ATOM 0 HA3 GLY A 28 -18.217 -14.233 -11.303 1.00 73.10 H new ATOM 141 N ASP A 29 -15.458 -13.876 -10.097 1.00 44.13 N ATOM 142 CA ASP A 29 -14.011 -13.857 -10.282 1.00 52.15 C ATOM 143 C ASP A 29 -13.349 -14.989 -9.504 1.00 22.31 C ATOM 144 O ASP A 29 -13.435 -15.047 -8.277 1.00 22.53 O ATOM 145 CB ASP A 29 -13.436 -12.511 -9.838 1.00 34.22 C ATOM 146 CG ASP A 29 -14.084 -11.341 -10.552 1.00 5.22 C ATOM 147 OD1 ASP A 29 -14.790 -11.574 -11.555 1.00 71.50 O ATOM 148 OD2 ASP A 29 -13.884 -10.191 -10.107 1.00 73.30 O ATOM 0 H ASP A 29 -15.811 -13.162 -9.460 1.00 44.13 H new ATOM 0 HA ASP A 29 -13.803 -13.999 -11.342 1.00 52.15 H new ATOM 0 HB2 ASP A 29 -13.573 -12.398 -8.763 1.00 34.22 H new ATOM 0 HB3 ASP A 29 -12.362 -12.498 -10.026 1.00 34.22 H new ATOM 153 N THR A 30 -12.688 -15.889 -10.225 1.00 70.45 N ATOM 154 CA THR A 30 -12.013 -17.021 -9.603 1.00 60.44 C ATOM 155 C THR A 30 -10.553 -16.696 -9.308 1.00 34.25 C ATOM 156 O THR A 30 -9.893 -16.000 -10.079 1.00 14.52 O ATOM 157 CB THR A 30 -12.077 -18.274 -10.497 1.00 70.23 C ATOM 158 OG1 THR A 30 -12.181 -17.890 -11.873 1.00 12.32 O ATOM 159 CG2 THR A 30 -13.263 -19.149 -10.119 1.00 24.02 C ATOM 0 H THR A 30 -12.606 -15.856 -11.241 1.00 70.45 H new ATOM 0 HA THR A 30 -12.534 -17.224 -8.667 1.00 60.44 H new ATOM 0 HB THR A 30 -11.161 -18.846 -10.348 1.00 70.23 H new ATOM 0 HG1 THR A 30 -12.219 -18.692 -12.435 1.00 12.32 H new ATOM 0 HG21 THR A 30 -13.287 -20.027 -10.764 1.00 24.02 H new ATOM 0 HG22 THR A 30 -13.166 -19.464 -9.080 1.00 24.02 H new ATOM 0 HG23 THR A 30 -14.186 -18.583 -10.242 1.00 24.02 H new ATOM 167 N PHE A 31 -10.054 -17.205 -8.186 1.00 71.42 N ATOM 168 CA PHE A 31 -8.671 -16.969 -7.788 1.00 53.43 C ATOM 169 C PHE A 31 -7.711 -17.329 -8.918 1.00 20.00 C ATOM 170 O PHE A 31 -6.952 -16.485 -9.394 1.00 70.04 O ATOM 171 CB PHE A 31 -8.332 -17.781 -6.537 1.00 32.02 C ATOM 172 CG PHE A 31 -8.566 -17.033 -5.255 1.00 64.32 C ATOM 173 CD1 PHE A 31 -7.579 -16.972 -4.284 1.00 54.20 C ATOM 174 CD2 PHE A 31 -9.772 -16.392 -5.022 1.00 24.24 C ATOM 175 CE1 PHE A 31 -7.791 -16.284 -3.104 1.00 22.23 C ATOM 176 CE2 PHE A 31 -9.989 -15.703 -3.844 1.00 4.14 C ATOM 177 CZ PHE A 31 -8.998 -15.650 -2.883 1.00 5.21 C ATOM 0 H PHE A 31 -10.587 -17.783 -7.536 1.00 71.42 H new ATOM 0 HA PHE A 31 -8.560 -15.908 -7.565 1.00 53.43 H new ATOM 0 HB2 PHE A 31 -8.931 -18.692 -6.531 1.00 32.02 H new ATOM 0 HB3 PHE A 31 -7.287 -18.087 -6.584 1.00 32.02 H new ATOM 0 HD1 PHE A 31 -6.634 -17.467 -4.451 1.00 54.20 H new ATOM 0 HD2 PHE A 31 -10.551 -16.431 -5.769 1.00 24.24 H new ATOM 0 HE1 PHE A 31 -7.014 -16.242 -2.356 1.00 22.23 H new ATOM 0 HE2 PHE A 31 -10.933 -15.206 -3.675 1.00 4.14 H new ATOM 0 HZ PHE A 31 -9.167 -15.114 -1.961 1.00 5.21 H new ATOM 187 N TRP A 32 -7.750 -18.587 -9.340 1.00 73.44 N ATOM 188 CA TRP A 32 -6.883 -19.061 -10.414 1.00 13.53 C ATOM 189 C TRP A 32 -6.992 -18.159 -11.639 1.00 21.15 C ATOM 190 O TRP A 32 -5.982 -17.727 -12.194 1.00 13.11 O ATOM 191 CB TRP A 32 -7.242 -20.499 -10.790 1.00 40.13 C ATOM 192 CG TRP A 32 -6.512 -20.996 -12.001 1.00 42.43 C ATOM 193 CD1 TRP A 32 -5.159 -21.087 -12.162 1.00 43.24 C ATOM 194 CD2 TRP A 32 -7.096 -21.467 -13.221 1.00 3.04 C ATOM 195 NE1 TRP A 32 -4.866 -21.587 -13.408 1.00 53.45 N ATOM 196 CE2 TRP A 32 -6.037 -21.829 -14.077 1.00 12.32 C ATOM 197 CE3 TRP A 32 -8.409 -21.621 -13.672 1.00 13.23 C ATOM 198 CZ2 TRP A 32 -6.254 -22.333 -15.356 1.00 53.45 C ATOM 199 CZ3 TRP A 32 -8.623 -22.121 -14.942 1.00 51.41 C ATOM 200 CH2 TRP A 32 -7.550 -22.472 -15.772 1.00 75.53 C ATOM 0 H TRP A 32 -8.372 -19.298 -8.956 1.00 73.44 H new ATOM 0 HA TRP A 32 -5.854 -19.033 -10.056 1.00 13.53 H new ATOM 0 HB2 TRP A 32 -7.021 -21.154 -9.947 1.00 40.13 H new ATOM 0 HB3 TRP A 32 -8.315 -20.563 -10.970 1.00 40.13 H new ATOM 0 HD1 TRP A 32 -4.427 -20.807 -11.419 1.00 43.24 H new ATOM 0 HE1 TRP A 32 -3.929 -21.751 -13.775 1.00 53.45 H new ATOM 0 HE3 TRP A 32 -9.242 -21.354 -13.039 1.00 13.23 H new ATOM 0 HZ2 TRP A 32 -5.429 -22.605 -15.997 1.00 53.45 H new ATOM 0 HZ3 TRP A 32 -9.634 -22.243 -15.301 1.00 51.41 H new ATOM 0 HH2 TRP A 32 -7.750 -22.860 -16.760 1.00 75.53 H new ATOM 211 N ALA A 33 -8.223 -17.879 -12.055 1.00 24.04 N ATOM 212 CA ALA A 33 -8.462 -17.027 -13.213 1.00 11.23 C ATOM 213 C ALA A 33 -7.757 -15.683 -13.061 1.00 23.50 C ATOM 214 O ALA A 33 -7.059 -15.232 -13.970 1.00 22.33 O ATOM 215 CB ALA A 33 -9.956 -16.821 -13.416 1.00 42.24 C ATOM 0 H ALA A 33 -9.070 -18.230 -11.607 1.00 24.04 H new ATOM 0 HA ALA A 33 -8.052 -17.526 -14.091 1.00 11.23 H new ATOM 0 HB1 ALA A 33 -10.121 -16.183 -14.284 1.00 42.24 H new ATOM 0 HB2 ALA A 33 -10.438 -17.785 -13.578 1.00 42.24 H new ATOM 0 HB3 ALA A 33 -10.381 -16.347 -12.531 1.00 42.24 H new ATOM 221 N ILE A 34 -7.944 -15.049 -11.909 1.00 24.15 N ATOM 222 CA ILE A 34 -7.324 -13.757 -11.639 1.00 34.51 C ATOM 223 C ILE A 34 -5.804 -13.870 -11.618 1.00 22.40 C ATOM 224 O ILE A 34 -5.096 -12.926 -11.967 1.00 13.00 O ATOM 225 CB ILE A 34 -7.803 -13.173 -10.297 1.00 0.12 C ATOM 226 CG1 ILE A 34 -9.322 -12.992 -10.307 1.00 52.12 C ATOM 227 CG2 ILE A 34 -7.108 -11.848 -10.018 1.00 71.50 C ATOM 228 CD1 ILE A 34 -9.944 -13.021 -8.928 1.00 43.24 C ATOM 0 H ILE A 34 -8.520 -15.408 -11.147 1.00 24.15 H new ATOM 0 HA ILE A 34 -7.625 -13.088 -12.445 1.00 34.51 H new ATOM 0 HB ILE A 34 -7.545 -13.872 -9.501 1.00 0.12 H new ATOM 0 HG12 ILE A 34 -9.563 -12.043 -10.786 1.00 52.12 H new ATOM 0 HG13 ILE A 34 -9.769 -13.778 -10.915 1.00 52.12 H new ATOM 0 HG21 ILE A 34 -7.457 -11.448 -9.066 1.00 71.50 H new ATOM 0 HG22 ILE A 34 -6.030 -12.005 -9.973 1.00 71.50 H new ATOM 0 HG23 ILE A 34 -7.338 -11.141 -10.815 1.00 71.50 H new ATOM 0 HD11 ILE A 34 -11.022 -12.887 -9.012 1.00 43.24 H new ATOM 0 HD12 ILE A 34 -9.734 -13.980 -8.454 1.00 43.24 H new ATOM 0 HD13 ILE A 34 -9.525 -12.217 -8.323 1.00 43.24 H new ATOM 240 N ALA A 35 -5.308 -15.033 -11.208 1.00 21.21 N ATOM 241 CA ALA A 35 -3.871 -15.272 -11.145 1.00 53.53 C ATOM 242 C ALA A 35 -3.265 -15.339 -12.543 1.00 24.33 C ATOM 243 O ALA A 35 -2.371 -14.563 -12.879 1.00 24.23 O ATOM 244 CB ALA A 35 -3.582 -16.554 -10.379 1.00 61.04 C ATOM 0 H ALA A 35 -5.880 -15.825 -10.914 1.00 21.21 H new ATOM 0 HA ALA A 35 -3.411 -14.436 -10.618 1.00 53.53 H new ATOM 0 HB1 ALA A 35 -2.505 -16.720 -10.340 1.00 61.04 H new ATOM 0 HB2 ALA A 35 -3.973 -16.468 -9.365 1.00 61.04 H new ATOM 0 HB3 ALA A 35 -4.060 -17.394 -10.882 1.00 61.04 H new ATOM 250 N GLN A 36 -3.756 -16.272 -13.352 1.00 33.34 N ATOM 251 CA GLN A 36 -3.260 -16.441 -14.712 1.00 75.34 C ATOM 252 C GLN A 36 -3.530 -15.195 -15.549 1.00 5.54 C ATOM 253 O GLN A 36 -2.815 -14.915 -16.511 1.00 40.22 O ATOM 254 CB GLN A 36 -3.913 -17.660 -15.368 1.00 3.13 C ATOM 255 CG GLN A 36 -5.423 -17.544 -15.501 1.00 5.20 C ATOM 256 CD GLN A 36 -5.841 -16.745 -16.719 1.00 52.23 C ATOM 257 OE1 GLN A 36 -5.177 -16.777 -17.756 1.00 22.14 O ATOM 258 NE2 GLN A 36 -6.949 -16.021 -16.601 1.00 64.54 N ATOM 0 H GLN A 36 -4.497 -16.922 -13.089 1.00 33.34 H new ATOM 0 HA GLN A 36 -2.182 -16.597 -14.661 1.00 75.34 H new ATOM 0 HB2 GLN A 36 -3.480 -17.805 -16.358 1.00 3.13 H new ATOM 0 HB3 GLN A 36 -3.675 -18.548 -14.782 1.00 3.13 H new ATOM 0 HG2 GLN A 36 -5.857 -18.542 -15.560 1.00 5.20 H new ATOM 0 HG3 GLN A 36 -5.828 -17.073 -14.605 1.00 5.20 H new ATOM 0 HE21 GLN A 36 -7.469 -16.023 -15.723 1.00 64.54 H new ATOM 0 HE22 GLN A 36 -7.280 -15.463 -17.388 1.00 64.54 H new ATOM 267 N ARG A 37 -4.565 -14.449 -15.175 1.00 25.43 N ATOM 268 CA ARG A 37 -4.929 -13.233 -15.891 1.00 62.14 C ATOM 269 C ARG A 37 -4.003 -12.081 -15.512 1.00 50.15 C ATOM 270 O ARG A 37 -3.325 -11.510 -16.367 1.00 12.42 O ATOM 271 CB ARG A 37 -6.380 -12.855 -15.592 1.00 15.31 C ATOM 272 CG ARG A 37 -6.898 -11.705 -16.441 1.00 4.34 C ATOM 273 CD ARG A 37 -8.411 -11.585 -16.354 1.00 11.00 C ATOM 274 NE ARG A 37 -8.850 -11.138 -15.035 1.00 32.33 N ATOM 275 CZ ARG A 37 -10.063 -10.656 -14.788 1.00 72.40 C ATOM 276 NH1 ARG A 37 -10.953 -10.560 -15.766 1.00 12.20 N ATOM 277 NH2 ARG A 37 -10.388 -10.270 -13.561 1.00 32.32 N ATOM 0 H ARG A 37 -5.166 -14.666 -14.380 1.00 25.43 H new ATOM 0 HA ARG A 37 -4.824 -13.425 -16.959 1.00 62.14 H new ATOM 0 HB2 ARG A 37 -7.014 -13.727 -15.751 1.00 15.31 H new ATOM 0 HB3 ARG A 37 -6.467 -12.586 -14.539 1.00 15.31 H new ATOM 0 HG2 ARG A 37 -6.439 -10.773 -16.112 1.00 4.34 H new ATOM 0 HG3 ARG A 37 -6.603 -11.856 -17.479 1.00 4.34 H new ATOM 0 HD2 ARG A 37 -8.763 -10.883 -17.110 1.00 11.00 H new ATOM 0 HD3 ARG A 37 -8.865 -12.550 -16.579 1.00 11.00 H new ATOM 0 HE ARG A 37 -8.189 -11.199 -14.261 1.00 32.33 H new ATOM 0 HH11 ARG A 37 -10.707 -10.857 -16.710 1.00 12.20 H new ATOM 0 HH12 ARG A 37 -11.884 -10.190 -15.574 1.00 12.20 H new ATOM 0 HH21 ARG A 37 -9.706 -10.343 -12.806 1.00 32.32 H new ATOM 0 HH22 ARG A 37 -11.320 -9.900 -13.373 1.00 32.32 H new ATOM 291 N ARG A 38 -3.981 -11.745 -14.227 1.00 4.11 N ATOM 292 CA ARG A 38 -3.140 -10.660 -13.735 1.00 42.03 C ATOM 293 C ARG A 38 -1.663 -10.978 -13.947 1.00 25.53 C ATOM 294 O ARG A 38 -0.832 -10.077 -14.058 1.00 34.42 O ATOM 295 CB ARG A 38 -3.411 -10.409 -12.251 1.00 0.51 C ATOM 296 CG ARG A 38 -4.744 -9.730 -11.982 1.00 10.22 C ATOM 297 CD ARG A 38 -4.788 -8.332 -12.580 1.00 33.24 C ATOM 298 NE ARG A 38 -5.574 -7.412 -11.762 1.00 52.11 N ATOM 299 CZ ARG A 38 -6.049 -6.255 -12.209 1.00 12.43 C ATOM 300 NH1 ARG A 38 -5.820 -5.878 -13.459 1.00 65.21 N ATOM 301 NH2 ARG A 38 -6.756 -5.471 -11.404 1.00 70.31 N ATOM 0 H ARG A 38 -4.536 -12.208 -13.507 1.00 4.11 H new ATOM 0 HA ARG A 38 -3.385 -9.760 -14.299 1.00 42.03 H new ATOM 0 HB2 ARG A 38 -3.383 -11.360 -11.719 1.00 0.51 H new ATOM 0 HB3 ARG A 38 -2.610 -9.793 -11.843 1.00 0.51 H new ATOM 0 HG2 ARG A 38 -5.551 -10.331 -12.401 1.00 10.22 H new ATOM 0 HG3 ARG A 38 -4.914 -9.673 -10.907 1.00 10.22 H new ATOM 0 HD2 ARG A 38 -3.773 -7.949 -12.682 1.00 33.24 H new ATOM 0 HD3 ARG A 38 -5.213 -8.380 -13.583 1.00 33.24 H new ATOM 0 HE ARG A 38 -5.769 -7.672 -10.795 1.00 52.11 H new ATOM 0 HH11 ARG A 38 -5.277 -6.477 -14.081 1.00 65.21 H new ATOM 0 HH12 ARG A 38 -6.186 -4.989 -13.799 1.00 65.21 H new ATOM 0 HH21 ARG A 38 -6.935 -5.757 -10.441 1.00 70.31 H new ATOM 0 HH22 ARG A 38 -7.120 -4.583 -11.748 1.00 70.31 H new ATOM 315 N GLY A 39 -1.342 -12.268 -14.001 1.00 11.14 N ATOM 316 CA GLY A 39 0.035 -12.682 -14.198 1.00 33.44 C ATOM 317 C GLY A 39 0.717 -13.064 -12.899 1.00 12.12 C ATOM 318 O GLY A 39 1.945 -13.082 -12.815 1.00 44.32 O ATOM 0 H GLY A 39 -2.011 -13.033 -13.912 1.00 11.14 H new ATOM 0 HA2 GLY A 39 0.062 -13.530 -14.882 1.00 33.44 H new ATOM 0 HA3 GLY A 39 0.590 -11.873 -14.672 1.00 33.44 H new ATOM 322 N THR A 40 -0.081 -13.369 -11.880 1.00 73.13 N ATOM 323 CA THR A 40 0.452 -13.749 -10.578 1.00 63.14 C ATOM 324 C THR A 40 -0.017 -15.143 -10.178 1.00 23.05 C ATOM 325 O THR A 40 -0.837 -15.755 -10.863 1.00 1.13 O ATOM 326 CB THR A 40 0.036 -12.746 -9.486 1.00 41.11 C ATOM 327 OG1 THR A 40 0.747 -13.019 -8.273 1.00 60.15 O ATOM 328 CG2 THR A 40 -1.462 -12.816 -9.229 1.00 25.52 C ATOM 0 H THR A 40 -1.100 -13.360 -11.932 1.00 73.13 H new ATOM 0 HA THR A 40 1.538 -13.746 -10.668 1.00 63.14 H new ATOM 0 HB THR A 40 0.282 -11.742 -9.833 1.00 41.11 H new ATOM 0 HG1 THR A 40 0.144 -12.907 -7.508 1.00 60.15 H new ATOM 0 HG21 THR A 40 -1.732 -12.099 -8.454 1.00 25.52 H new ATOM 0 HG22 THR A 40 -2.000 -12.579 -10.147 1.00 25.52 H new ATOM 0 HG23 THR A 40 -1.728 -13.821 -8.902 1.00 25.52 H new ATOM 336 N THR A 41 0.508 -15.641 -9.062 1.00 63.23 N ATOM 337 CA THR A 41 0.144 -16.964 -8.570 1.00 54.42 C ATOM 338 C THR A 41 -0.907 -16.870 -7.470 1.00 33.40 C ATOM 339 O THR A 41 -0.881 -15.954 -6.648 1.00 50.25 O ATOM 340 CB THR A 41 1.371 -17.720 -8.029 1.00 4.01 C ATOM 341 OG1 THR A 41 2.146 -16.858 -7.188 1.00 30.14 O ATOM 342 CG2 THR A 41 2.236 -18.235 -9.170 1.00 3.53 C ATOM 0 H THR A 41 1.187 -15.148 -8.482 1.00 63.23 H new ATOM 0 HA THR A 41 -0.267 -17.514 -9.416 1.00 54.42 H new ATOM 0 HB THR A 41 1.018 -18.572 -7.448 1.00 4.01 H new ATOM 0 HG1 THR A 41 3.000 -17.289 -6.976 1.00 30.14 H new ATOM 0 HG21 THR A 41 3.097 -18.766 -8.763 1.00 3.53 H new ATOM 0 HG22 THR A 41 1.652 -18.914 -9.792 1.00 3.53 H new ATOM 0 HG23 THR A 41 2.580 -17.395 -9.774 1.00 3.53 H new ATOM 350 N VAL A 42 -1.832 -17.825 -7.459 1.00 31.23 N ATOM 351 CA VAL A 42 -2.892 -17.852 -6.457 1.00 44.44 C ATOM 352 C VAL A 42 -2.319 -17.751 -5.048 1.00 64.22 C ATOM 353 O VAL A 42 -2.840 -17.021 -4.205 1.00 53.05 O ATOM 354 CB VAL A 42 -3.735 -19.136 -6.567 1.00 11.44 C ATOM 355 CG1 VAL A 42 -4.817 -19.156 -5.498 1.00 32.43 C ATOM 356 CG2 VAL A 42 -4.344 -19.256 -7.955 1.00 62.35 C ATOM 0 H VAL A 42 -1.869 -18.590 -8.132 1.00 31.23 H new ATOM 0 HA VAL A 42 -3.531 -16.990 -6.648 1.00 44.44 H new ATOM 0 HB VAL A 42 -3.082 -19.994 -6.407 1.00 11.44 H new ATOM 0 HG11 VAL A 42 -5.403 -20.070 -5.591 1.00 32.43 H new ATOM 0 HG12 VAL A 42 -4.355 -19.120 -4.512 1.00 32.43 H new ATOM 0 HG13 VAL A 42 -5.470 -18.292 -5.625 1.00 32.43 H new ATOM 0 HG21 VAL A 42 -4.936 -20.169 -8.015 1.00 62.35 H new ATOM 0 HG22 VAL A 42 -4.984 -18.395 -8.147 1.00 62.35 H new ATOM 0 HG23 VAL A 42 -3.549 -19.290 -8.700 1.00 62.35 H new ATOM 366 N ASP A 43 -1.242 -18.489 -4.799 1.00 73.14 N ATOM 367 CA ASP A 43 -0.596 -18.482 -3.492 1.00 73.40 C ATOM 368 C ASP A 43 -0.293 -17.056 -3.043 1.00 61.41 C ATOM 369 O ASP A 43 -0.548 -16.688 -1.897 1.00 13.34 O ATOM 370 CB ASP A 43 0.694 -19.303 -3.533 1.00 12.12 C ATOM 371 CG ASP A 43 1.280 -19.529 -2.153 1.00 32.30 C ATOM 372 OD1 ASP A 43 0.809 -18.882 -1.194 1.00 52.44 O ATOM 373 OD2 ASP A 43 2.209 -20.355 -2.032 1.00 13.35 O ATOM 0 H ASP A 43 -0.798 -19.099 -5.485 1.00 73.14 H new ATOM 0 HA ASP A 43 -1.281 -18.932 -2.773 1.00 73.40 H new ATOM 0 HB2 ASP A 43 0.493 -20.266 -4.002 1.00 12.12 H new ATOM 0 HB3 ASP A 43 1.427 -18.792 -4.157 1.00 12.12 H new ATOM 378 N VAL A 44 0.255 -16.258 -3.954 1.00 73.32 N ATOM 379 CA VAL A 44 0.593 -14.873 -3.652 1.00 42.44 C ATOM 380 C VAL A 44 -0.662 -14.028 -3.467 1.00 54.15 C ATOM 381 O VAL A 44 -0.761 -13.243 -2.524 1.00 33.45 O ATOM 382 CB VAL A 44 1.458 -14.251 -4.765 1.00 54.13 C ATOM 383 CG1 VAL A 44 1.791 -12.804 -4.437 1.00 0.50 C ATOM 384 CG2 VAL A 44 2.726 -15.065 -4.972 1.00 31.12 C ATOM 0 H VAL A 44 0.474 -16.547 -4.907 1.00 73.32 H new ATOM 0 HA VAL A 44 1.161 -14.882 -2.722 1.00 42.44 H new ATOM 0 HB VAL A 44 0.889 -14.266 -5.694 1.00 54.13 H new ATOM 0 HG11 VAL A 44 2.402 -12.382 -5.234 1.00 0.50 H new ATOM 0 HG12 VAL A 44 0.869 -12.230 -4.344 1.00 0.50 H new ATOM 0 HG13 VAL A 44 2.341 -12.761 -3.497 1.00 0.50 H new ATOM 0 HG21 VAL A 44 3.325 -14.611 -5.762 1.00 31.12 H new ATOM 0 HG22 VAL A 44 3.301 -15.084 -4.046 1.00 31.12 H new ATOM 0 HG23 VAL A 44 2.462 -16.084 -5.257 1.00 31.12 H new ATOM 394 N ILE A 45 -1.619 -14.194 -4.374 1.00 74.12 N ATOM 395 CA ILE A 45 -2.870 -13.448 -4.310 1.00 2.11 C ATOM 396 C ILE A 45 -3.512 -13.569 -2.932 1.00 71.11 C ATOM 397 O ILE A 45 -3.974 -12.580 -2.363 1.00 62.33 O ATOM 398 CB ILE A 45 -3.871 -13.934 -5.375 1.00 4.41 C ATOM 399 CG1 ILE A 45 -3.268 -13.792 -6.774 1.00 55.44 C ATOM 400 CG2 ILE A 45 -5.174 -13.155 -5.272 1.00 4.05 C ATOM 401 CD1 ILE A 45 -3.969 -14.629 -7.821 1.00 63.33 C ATOM 0 H ILE A 45 -1.552 -14.838 -5.162 1.00 74.12 H new ATOM 0 HA ILE A 45 -2.625 -12.404 -4.504 1.00 2.11 H new ATOM 0 HB ILE A 45 -4.086 -14.988 -5.197 1.00 4.41 H new ATOM 0 HG12 ILE A 45 -3.306 -12.744 -7.073 1.00 55.44 H new ATOM 0 HG13 ILE A 45 -2.216 -14.075 -6.738 1.00 55.44 H new ATOM 0 HG21 ILE A 45 -5.871 -13.510 -6.031 1.00 4.05 H new ATOM 0 HG22 ILE A 45 -5.609 -13.302 -4.283 1.00 4.05 H new ATOM 0 HG23 ILE A 45 -4.977 -12.094 -5.428 1.00 4.05 H new ATOM 0 HD11 ILE A 45 -3.489 -14.479 -8.788 1.00 63.33 H new ATOM 0 HD12 ILE A 45 -3.909 -15.682 -7.545 1.00 63.33 H new ATOM 0 HD13 ILE A 45 -5.015 -14.330 -7.885 1.00 63.33 H new ATOM 413 N GLN A 46 -3.536 -14.787 -2.401 1.00 62.45 N ATOM 414 CA GLN A 46 -4.121 -15.037 -1.089 1.00 64.33 C ATOM 415 C GLN A 46 -3.197 -14.547 0.021 1.00 64.33 C ATOM 416 O GLN A 46 -3.647 -13.948 0.997 1.00 23.22 O ATOM 417 CB GLN A 46 -4.406 -16.530 -0.910 1.00 45.53 C ATOM 418 CG GLN A 46 -5.376 -16.832 0.220 1.00 22.30 C ATOM 419 CD GLN A 46 -5.481 -18.315 0.518 1.00 64.13 C ATOM 420 OE1 GLN A 46 -5.222 -18.755 1.638 1.00 13.14 O ATOM 421 NE2 GLN A 46 -5.861 -19.095 -0.487 1.00 75.40 N ATOM 0 H GLN A 46 -3.157 -15.616 -2.859 1.00 62.45 H new ATOM 0 HA GLN A 46 -5.059 -14.485 -1.026 1.00 64.33 H new ATOM 0 HB2 GLN A 46 -4.810 -16.929 -1.841 1.00 45.53 H new ATOM 0 HB3 GLN A 46 -3.467 -17.051 -0.721 1.00 45.53 H new ATOM 0 HG2 GLN A 46 -5.055 -16.306 1.119 1.00 22.30 H new ATOM 0 HG3 GLN A 46 -6.362 -16.447 -0.040 1.00 22.30 H new ATOM 0 HE21 GLN A 46 -6.066 -18.688 -1.399 1.00 75.40 H new ATOM 0 HE22 GLN A 46 -5.948 -20.102 -0.347 1.00 75.40 H new ATOM 430 N SER A 47 -1.902 -14.806 -0.136 1.00 33.40 N ATOM 431 CA SER A 47 -0.915 -14.395 0.855 1.00 20.43 C ATOM 432 C SER A 47 -1.017 -12.899 1.136 1.00 60.14 C ATOM 433 O SER A 47 -0.831 -12.454 2.269 1.00 50.32 O ATOM 434 CB SER A 47 0.496 -14.741 0.375 1.00 52.34 C ATOM 435 OG SER A 47 1.460 -13.889 0.969 1.00 52.45 O ATOM 0 H SER A 47 -1.513 -15.298 -0.940 1.00 33.40 H new ATOM 0 HA SER A 47 -1.119 -14.935 1.780 1.00 20.43 H new ATOM 0 HB2 SER A 47 0.723 -15.779 0.620 1.00 52.34 H new ATOM 0 HB3 SER A 47 0.546 -14.652 -0.710 1.00 52.34 H new ATOM 0 HG SER A 47 2.353 -14.131 0.647 1.00 52.45 H new ATOM 441 N LEU A 48 -1.314 -12.128 0.095 1.00 4.15 N ATOM 442 CA LEU A 48 -1.441 -10.681 0.228 1.00 41.33 C ATOM 443 C LEU A 48 -2.712 -10.313 0.986 1.00 53.10 C ATOM 444 O LEU A 48 -2.794 -9.251 1.601 1.00 15.22 O ATOM 445 CB LEU A 48 -1.448 -10.021 -1.153 1.00 21.35 C ATOM 446 CG LEU A 48 -0.085 -9.592 -1.698 1.00 55.11 C ATOM 447 CD1 LEU A 48 -0.190 -9.232 -3.172 1.00 10.21 C ATOM 448 CD2 LEU A 48 0.464 -8.419 -0.898 1.00 72.54 C ATOM 0 H LEU A 48 -1.471 -12.480 -0.849 1.00 4.15 H new ATOM 0 HA LEU A 48 -0.584 -10.316 0.794 1.00 41.33 H new ATOM 0 HB2 LEU A 48 -1.899 -10.714 -1.863 1.00 21.35 H new ATOM 0 HB3 LEU A 48 -2.093 -9.143 -1.111 1.00 21.35 H new ATOM 0 HG LEU A 48 0.606 -10.429 -1.598 1.00 55.11 H new ATOM 0 HD11 LEU A 48 0.789 -8.929 -3.543 1.00 10.21 H new ATOM 0 HD12 LEU A 48 -0.539 -10.098 -3.734 1.00 10.21 H new ATOM 0 HD13 LEU A 48 -0.895 -8.410 -3.297 1.00 10.21 H new ATOM 0 HD21 LEU A 48 1.434 -8.127 -1.300 1.00 72.54 H new ATOM 0 HD22 LEU A 48 -0.225 -7.577 -0.967 1.00 72.54 H new ATOM 0 HD23 LEU A 48 0.577 -8.712 0.146 1.00 72.54 H new ATOM 460 N ASN A 49 -3.701 -11.200 0.938 1.00 0.15 N ATOM 461 CA ASN A 49 -4.968 -10.969 1.622 1.00 32.35 C ATOM 462 C ASN A 49 -5.444 -12.236 2.328 1.00 50.32 C ATOM 463 O ASN A 49 -6.384 -12.902 1.894 1.00 13.31 O ATOM 464 CB ASN A 49 -6.030 -10.497 0.627 1.00 11.35 C ATOM 465 CG ASN A 49 -5.481 -9.498 -0.373 1.00 12.11 C ATOM 466 OD1 ASN A 49 -5.593 -8.287 -0.183 1.00 54.30 O ATOM 467 ND2 ASN A 49 -4.884 -10.003 -1.446 1.00 3.00 N ATOM 0 H ASN A 49 -3.649 -12.085 0.433 1.00 0.15 H new ATOM 0 HA ASN A 49 -4.812 -10.193 2.372 1.00 32.35 H new ATOM 0 HB2 ASN A 49 -6.432 -11.358 0.093 1.00 11.35 H new ATOM 0 HB3 ASN A 49 -6.859 -10.044 1.172 1.00 11.35 H new ATOM 0 HD21 ASN A 49 -4.495 -9.380 -2.154 1.00 3.00 H new ATOM 0 HD22 ASN A 49 -4.814 -11.014 -1.562 1.00 3.00 H new ATOM 474 N PRO A 50 -4.780 -12.577 3.442 1.00 35.04 N ATOM 475 CA PRO A 50 -5.118 -13.765 4.233 1.00 54.35 C ATOM 476 C PRO A 50 -6.454 -13.620 4.954 1.00 3.04 C ATOM 477 O PRO A 50 -7.081 -14.611 5.325 1.00 25.44 O ATOM 478 CB PRO A 50 -3.972 -13.857 5.242 1.00 2.25 C ATOM 479 CG PRO A 50 -3.466 -12.461 5.370 1.00 61.44 C ATOM 480 CD PRO A 50 -3.650 -11.830 4.017 1.00 5.54 C ATOM 0 HA PRO A 50 -5.227 -14.653 3.610 1.00 54.35 H new ATOM 0 HB2 PRO A 50 -4.319 -14.242 6.201 1.00 2.25 H new ATOM 0 HB3 PRO A 50 -3.190 -14.531 4.892 1.00 2.25 H new ATOM 0 HG2 PRO A 50 -4.018 -11.914 6.134 1.00 61.44 H new ATOM 0 HG3 PRO A 50 -2.417 -12.451 5.666 1.00 61.44 H new ATOM 0 HD2 PRO A 50 -3.871 -10.766 4.097 1.00 5.54 H new ATOM 0 HD3 PRO A 50 -2.753 -11.924 3.405 1.00 5.54 H new ATOM 488 N GLY A 51 -6.884 -12.377 5.150 1.00 31.22 N ATOM 489 CA GLY A 51 -8.143 -12.126 5.827 1.00 71.02 C ATOM 490 C GLY A 51 -9.317 -12.787 5.132 1.00 42.24 C ATOM 491 O GLY A 51 -10.353 -13.037 5.748 1.00 4.23 O ATOM 0 H GLY A 51 -6.383 -11.540 4.852 1.00 31.22 H new ATOM 0 HA2 GLY A 51 -8.080 -12.490 6.852 1.00 71.02 H new ATOM 0 HA3 GLY A 51 -8.315 -11.051 5.881 1.00 71.02 H new ATOM 495 N VAL A 52 -9.157 -13.070 3.843 1.00 45.54 N ATOM 496 CA VAL A 52 -10.212 -13.705 3.062 1.00 3.23 C ATOM 497 C VAL A 52 -9.861 -15.153 2.740 1.00 42.11 C ATOM 498 O VAL A 52 -8.706 -15.476 2.461 1.00 30.02 O ATOM 499 CB VAL A 52 -10.472 -12.946 1.747 1.00 24.04 C ATOM 500 CG1 VAL A 52 -11.656 -13.549 1.008 1.00 71.12 C ATOM 501 CG2 VAL A 52 -10.701 -11.467 2.022 1.00 22.52 C ATOM 0 H VAL A 52 -8.306 -12.869 3.317 1.00 45.54 H new ATOM 0 HA VAL A 52 -11.116 -13.680 3.671 1.00 3.23 H new ATOM 0 HB VAL A 52 -9.591 -13.042 1.112 1.00 24.04 H new ATOM 0 HG11 VAL A 52 -11.825 -13.000 0.082 1.00 71.12 H new ATOM 0 HG12 VAL A 52 -11.447 -14.594 0.778 1.00 71.12 H new ATOM 0 HG13 VAL A 52 -12.546 -13.486 1.634 1.00 71.12 H new ATOM 0 HG21 VAL A 52 -10.883 -10.946 1.082 1.00 22.52 H new ATOM 0 HG22 VAL A 52 -11.565 -11.348 2.676 1.00 22.52 H new ATOM 0 HG23 VAL A 52 -9.819 -11.046 2.505 1.00 22.52 H new ATOM 511 N VAL A 53 -10.866 -16.022 2.779 1.00 25.42 N ATOM 512 CA VAL A 53 -10.664 -17.437 2.490 1.00 71.14 C ATOM 513 C VAL A 53 -11.524 -17.885 1.313 1.00 44.12 C ATOM 514 O VAL A 53 -12.552 -17.285 1.000 1.00 72.25 O ATOM 515 CB VAL A 53 -10.992 -18.313 3.713 1.00 12.24 C ATOM 516 CG1 VAL A 53 -9.856 -18.265 4.724 1.00 35.41 C ATOM 517 CG2 VAL A 53 -12.301 -17.870 4.349 1.00 35.21 C ATOM 0 H VAL A 53 -11.828 -15.771 3.008 1.00 25.42 H new ATOM 0 HA VAL A 53 -9.611 -17.561 2.236 1.00 71.14 H new ATOM 0 HB VAL A 53 -11.107 -19.344 3.380 1.00 12.24 H new ATOM 0 HG11 VAL A 53 -10.105 -18.890 5.582 1.00 35.41 H new ATOM 0 HG12 VAL A 53 -8.941 -18.633 4.261 1.00 35.41 H new ATOM 0 HG13 VAL A 53 -9.707 -17.237 5.055 1.00 35.41 H new ATOM 0 HG21 VAL A 53 -12.518 -18.500 5.212 1.00 35.21 H new ATOM 0 HG22 VAL A 53 -12.217 -16.832 4.670 1.00 35.21 H new ATOM 0 HG23 VAL A 53 -13.108 -17.961 3.622 1.00 35.21 H new ATOM 527 N PRO A 54 -11.094 -18.965 0.644 1.00 73.31 N ATOM 528 CA PRO A 54 -11.811 -19.519 -0.509 1.00 44.00 C ATOM 529 C PRO A 54 -13.132 -20.168 -0.113 1.00 74.20 C ATOM 530 O PRO A 54 -14.055 -20.268 -0.923 1.00 1.22 O ATOM 531 CB PRO A 54 -10.842 -20.570 -1.057 1.00 41.34 C ATOM 532 CG PRO A 54 -10.009 -20.964 0.113 1.00 64.01 C ATOM 533 CD PRO A 54 -9.877 -19.730 0.962 1.00 43.01 C ATOM 0 HA PRO A 54 -12.079 -18.748 -1.231 1.00 44.00 H new ATOM 0 HB2 PRO A 54 -11.377 -21.426 -1.468 1.00 41.34 H new ATOM 0 HB3 PRO A 54 -10.228 -20.162 -1.860 1.00 41.34 H new ATOM 0 HG2 PRO A 54 -10.479 -21.773 0.672 1.00 64.01 H new ATOM 0 HG3 PRO A 54 -9.031 -21.324 -0.208 1.00 64.01 H new ATOM 0 HD2 PRO A 54 -9.823 -19.976 2.023 1.00 43.01 H new ATOM 0 HD3 PRO A 54 -8.975 -19.169 0.718 1.00 43.01 H new ATOM 541 N THR A 55 -13.219 -20.609 1.138 1.00 4.03 N ATOM 542 CA THR A 55 -14.427 -21.249 1.642 1.00 72.35 C ATOM 543 C THR A 55 -15.631 -20.322 1.522 1.00 73.24 C ATOM 544 O THR A 55 -16.681 -20.715 1.012 1.00 63.04 O ATOM 545 CB THR A 55 -14.266 -21.675 3.113 1.00 33.30 C ATOM 546 OG1 THR A 55 -12.933 -22.145 3.344 1.00 14.31 O ATOM 547 CG2 THR A 55 -15.263 -22.767 3.472 1.00 12.35 C ATOM 0 H THR A 55 -12.466 -20.534 1.822 1.00 4.03 H new ATOM 0 HA THR A 55 -14.593 -22.136 1.031 1.00 72.35 H new ATOM 0 HB THR A 55 -14.459 -20.807 3.743 1.00 33.30 H new ATOM 0 HG1 THR A 55 -12.838 -22.412 4.282 1.00 14.31 H new ATOM 0 HG21 THR A 55 -15.130 -23.052 4.516 1.00 12.35 H new ATOM 0 HG22 THR A 55 -16.277 -22.397 3.323 1.00 12.35 H new ATOM 0 HG23 THR A 55 -15.096 -23.636 2.835 1.00 12.35 H new ATOM 555 N ARG A 56 -15.473 -19.090 1.994 1.00 61.02 N ATOM 556 CA ARG A 56 -16.548 -18.107 1.940 1.00 52.05 C ATOM 557 C ARG A 56 -16.207 -16.981 0.968 1.00 3.22 C ATOM 558 O ARG A 56 -16.057 -15.825 1.368 1.00 24.52 O ATOM 559 CB ARG A 56 -16.812 -17.531 3.332 1.00 74.30 C ATOM 560 CG ARG A 56 -15.548 -17.145 4.081 1.00 3.13 C ATOM 561 CD ARG A 56 -15.858 -16.678 5.495 1.00 53.12 C ATOM 562 NE ARG A 56 -16.931 -15.687 5.521 1.00 61.14 N ATOM 563 CZ ARG A 56 -16.746 -14.397 5.262 1.00 33.31 C ATOM 564 NH1 ARG A 56 -15.537 -13.945 4.959 1.00 13.14 N ATOM 565 NH2 ARG A 56 -17.772 -13.557 5.305 1.00 35.25 N ATOM 0 H ARG A 56 -14.611 -18.749 2.418 1.00 61.02 H new ATOM 0 HA ARG A 56 -17.448 -18.609 1.586 1.00 52.05 H new ATOM 0 HB2 ARG A 56 -17.451 -16.653 3.237 1.00 74.30 H new ATOM 0 HB3 ARG A 56 -17.363 -18.264 3.921 1.00 74.30 H new ATOM 0 HG2 ARG A 56 -14.871 -17.999 4.119 1.00 3.13 H new ATOM 0 HG3 ARG A 56 -15.031 -16.352 3.540 1.00 3.13 H new ATOM 0 HD2 ARG A 56 -16.141 -17.535 6.106 1.00 53.12 H new ATOM 0 HD3 ARG A 56 -14.960 -16.251 5.941 1.00 53.12 H new ATOM 0 HE ARG A 56 -17.873 -16.003 5.750 1.00 61.14 H new ATOM 0 HH11 ARG A 56 -14.746 -14.588 4.924 1.00 13.14 H new ATOM 0 HH12 ARG A 56 -15.398 -12.954 4.761 1.00 13.14 H new ATOM 0 HH21 ARG A 56 -18.704 -13.901 5.537 1.00 35.25 H new ATOM 0 HH22 ARG A 56 -17.629 -12.567 5.106 1.00 35.25 H new ATOM 579 N LEU A 57 -16.085 -17.325 -0.309 1.00 42.00 N ATOM 580 CA LEU A 57 -15.760 -16.343 -1.338 1.00 74.43 C ATOM 581 C LEU A 57 -16.776 -15.206 -1.345 1.00 52.51 C ATOM 582 O LEU A 57 -17.871 -15.343 -1.889 1.00 55.42 O ATOM 583 CB LEU A 57 -15.718 -17.012 -2.713 1.00 64.24 C ATOM 584 CG LEU A 57 -14.750 -16.401 -3.727 1.00 54.45 C ATOM 585 CD1 LEU A 57 -15.011 -14.910 -3.882 1.00 22.22 C ATOM 586 CD2 LEU A 57 -13.309 -16.651 -3.308 1.00 72.54 C ATOM 0 H LEU A 57 -16.206 -18.276 -0.657 1.00 42.00 H new ATOM 0 HA LEU A 57 -14.778 -15.927 -1.112 1.00 74.43 H new ATOM 0 HB2 LEU A 57 -15.456 -18.061 -2.577 1.00 64.24 H new ATOM 0 HB3 LEU A 57 -16.721 -16.987 -3.138 1.00 64.24 H new ATOM 0 HG LEU A 57 -14.915 -16.881 -4.692 1.00 54.45 H new ATOM 0 HD11 LEU A 57 -14.313 -14.492 -4.607 1.00 22.22 H new ATOM 0 HD12 LEU A 57 -16.032 -14.754 -4.229 1.00 22.22 H new ATOM 0 HD13 LEU A 57 -14.875 -14.415 -2.920 1.00 22.22 H new ATOM 0 HD21 LEU A 57 -12.635 -16.209 -4.042 1.00 72.54 H new ATOM 0 HD22 LEU A 57 -13.130 -16.199 -2.332 1.00 72.54 H new ATOM 0 HD23 LEU A 57 -13.128 -17.724 -3.249 1.00 72.54 H new ATOM 598 N GLN A 58 -16.404 -14.083 -0.739 1.00 44.10 N ATOM 599 CA GLN A 58 -17.282 -12.921 -0.677 1.00 53.10 C ATOM 600 C GLN A 58 -17.330 -12.202 -2.021 1.00 44.22 C ATOM 601 O GLN A 58 -16.310 -12.056 -2.695 1.00 62.02 O ATOM 602 CB GLN A 58 -16.812 -11.957 0.414 1.00 32.30 C ATOM 603 CG GLN A 58 -17.005 -12.493 1.823 1.00 30.24 C ATOM 604 CD GLN A 58 -18.351 -12.118 2.411 1.00 32.32 C ATOM 605 OE1 GLN A 58 -19.296 -12.907 2.381 1.00 72.11 O ATOM 606 NE2 GLN A 58 -18.446 -10.909 2.951 1.00 44.30 N ATOM 0 H GLN A 58 -15.500 -13.953 -0.284 1.00 44.10 H new ATOM 0 HA GLN A 58 -18.286 -13.269 -0.436 1.00 53.10 H new ATOM 0 HB2 GLN A 58 -15.756 -11.734 0.260 1.00 32.30 H new ATOM 0 HB3 GLN A 58 -17.354 -11.017 0.314 1.00 32.30 H new ATOM 0 HG2 GLN A 58 -16.908 -13.579 1.811 1.00 30.24 H new ATOM 0 HG3 GLN A 58 -16.213 -12.109 2.465 1.00 30.24 H new ATOM 0 HE21 GLN A 58 -17.638 -10.287 2.954 1.00 44.30 H new ATOM 0 HE22 GLN A 58 -19.327 -10.602 3.363 1.00 44.30 H new ATOM 615 N VAL A 59 -18.521 -11.754 -2.406 1.00 23.23 N ATOM 616 CA VAL A 59 -18.701 -11.049 -3.669 1.00 71.53 C ATOM 617 C VAL A 59 -18.798 -9.544 -3.450 1.00 11.01 C ATOM 618 O VAL A 59 -19.518 -9.080 -2.567 1.00 10.22 O ATOM 619 CB VAL A 59 -19.965 -11.532 -4.406 1.00 23.42 C ATOM 620 CG1 VAL A 59 -19.887 -13.027 -4.676 1.00 62.15 C ATOM 621 CG2 VAL A 59 -21.211 -11.192 -3.603 1.00 54.35 C ATOM 0 H VAL A 59 -19.376 -11.867 -1.861 1.00 23.23 H new ATOM 0 HA VAL A 59 -17.826 -11.268 -4.281 1.00 71.53 H new ATOM 0 HB VAL A 59 -20.026 -11.017 -5.364 1.00 23.42 H new ATOM 0 HG11 VAL A 59 -20.788 -13.350 -5.197 1.00 62.15 H new ATOM 0 HG12 VAL A 59 -19.015 -13.240 -5.294 1.00 62.15 H new ATOM 0 HG13 VAL A 59 -19.802 -13.563 -3.731 1.00 62.15 H new ATOM 0 HG21 VAL A 59 -22.095 -11.540 -4.138 1.00 54.35 H new ATOM 0 HG22 VAL A 59 -21.161 -11.679 -2.629 1.00 54.35 H new ATOM 0 HG23 VAL A 59 -21.272 -10.112 -3.466 1.00 54.35 H new ATOM 631 N GLY A 60 -18.068 -8.785 -4.261 1.00 44.31 N ATOM 632 CA GLY A 60 -18.086 -7.339 -4.140 1.00 4.32 C ATOM 633 C GLY A 60 -17.176 -6.838 -3.036 1.00 24.13 C ATOM 634 O GLY A 60 -17.573 -5.998 -2.229 1.00 51.34 O ATOM 0 H GLY A 60 -17.464 -9.146 -5.000 1.00 44.31 H new ATOM 0 HA2 GLY A 60 -17.781 -6.894 -5.087 1.00 4.32 H new ATOM 0 HA3 GLY A 60 -19.106 -7.006 -3.945 1.00 4.32 H new ATOM 638 N GLN A 61 -15.952 -7.357 -2.998 1.00 54.45 N ATOM 639 CA GLN A 61 -14.985 -6.958 -1.983 1.00 20.11 C ATOM 640 C GLN A 61 -13.637 -6.628 -2.615 1.00 63.40 C ATOM 641 O GLN A 61 -13.094 -7.415 -3.391 1.00 31.31 O ATOM 642 CB GLN A 61 -14.817 -8.069 -0.945 1.00 1.23 C ATOM 643 CG GLN A 61 -13.986 -7.655 0.260 1.00 74.45 C ATOM 644 CD GLN A 61 -14.259 -8.514 1.479 1.00 13.30 C ATOM 645 OE1 GLN A 61 -14.763 -8.030 2.493 1.00 1.41 O ATOM 646 NE2 GLN A 61 -13.928 -9.796 1.387 1.00 64.21 N ATOM 0 H GLN A 61 -15.608 -8.054 -3.658 1.00 54.45 H new ATOM 0 HA GLN A 61 -15.362 -6.063 -1.489 1.00 20.11 H new ATOM 0 HB2 GLN A 61 -15.802 -8.389 -0.604 1.00 1.23 H new ATOM 0 HB3 GLN A 61 -14.349 -8.931 -1.420 1.00 1.23 H new ATOM 0 HG2 GLN A 61 -12.928 -7.717 0.006 1.00 74.45 H new ATOM 0 HG3 GLN A 61 -14.195 -6.613 0.500 1.00 74.45 H new ATOM 0 HE21 GLN A 61 -13.513 -10.155 0.527 1.00 64.21 H new ATOM 0 HE22 GLN A 61 -14.089 -10.422 2.176 1.00 64.21 H new ATOM 655 N VAL A 62 -13.101 -5.459 -2.278 1.00 62.53 N ATOM 656 CA VAL A 62 -11.815 -5.026 -2.812 1.00 53.34 C ATOM 657 C VAL A 62 -10.660 -5.615 -2.011 1.00 31.20 C ATOM 658 O VAL A 62 -10.786 -5.862 -0.811 1.00 51.22 O ATOM 659 CB VAL A 62 -11.696 -3.490 -2.810 1.00 71.14 C ATOM 660 CG1 VAL A 62 -11.712 -2.955 -1.387 1.00 1.13 C ATOM 661 CG2 VAL A 62 -10.434 -3.053 -3.539 1.00 72.10 C ATOM 0 H VAL A 62 -13.537 -4.795 -1.638 1.00 62.53 H new ATOM 0 HA VAL A 62 -11.761 -5.387 -3.839 1.00 53.34 H new ATOM 0 HB VAL A 62 -12.555 -3.075 -3.338 1.00 71.14 H new ATOM 0 HG11 VAL A 62 -11.627 -1.868 -1.406 1.00 1.13 H new ATOM 0 HG12 VAL A 62 -12.647 -3.238 -0.903 1.00 1.13 H new ATOM 0 HG13 VAL A 62 -10.874 -3.375 -0.831 1.00 1.13 H new ATOM 0 HG21 VAL A 62 -10.366 -1.965 -3.528 1.00 72.10 H new ATOM 0 HG22 VAL A 62 -9.561 -3.476 -3.042 1.00 72.10 H new ATOM 0 HG23 VAL A 62 -10.470 -3.404 -4.570 1.00 72.10 H new ATOM 671 N ILE A 63 -9.535 -5.838 -2.682 1.00 31.22 N ATOM 672 CA ILE A 63 -8.357 -6.397 -2.031 1.00 65.34 C ATOM 673 C ILE A 63 -7.075 -5.892 -2.686 1.00 55.40 C ATOM 674 O ILE A 63 -7.117 -5.083 -3.612 1.00 52.11 O ATOM 675 CB ILE A 63 -8.368 -7.937 -2.073 1.00 3.21 C ATOM 676 CG1 ILE A 63 -8.434 -8.429 -3.520 1.00 74.30 C ATOM 677 CG2 ILE A 63 -9.539 -8.480 -1.268 1.00 52.24 C ATOM 678 CD1 ILE A 63 -7.897 -9.831 -3.707 1.00 34.03 C ATOM 0 H ILE A 63 -9.415 -5.640 -3.675 1.00 31.22 H new ATOM 0 HA ILE A 63 -8.386 -6.069 -0.992 1.00 65.34 H new ATOM 0 HB ILE A 63 -7.444 -8.305 -1.627 1.00 3.21 H new ATOM 0 HG12 ILE A 63 -9.469 -8.397 -3.859 1.00 74.30 H new ATOM 0 HG13 ILE A 63 -7.870 -7.745 -4.154 1.00 74.30 H new ATOM 0 HG21 ILE A 63 -9.533 -9.569 -1.307 1.00 52.24 H new ATOM 0 HG22 ILE A 63 -9.451 -8.154 -0.232 1.00 52.24 H new ATOM 0 HG23 ILE A 63 -10.473 -8.107 -1.688 1.00 52.24 H new ATOM 0 HD11 ILE A 63 -7.975 -10.114 -4.757 1.00 34.03 H new ATOM 0 HD12 ILE A 63 -6.852 -9.864 -3.399 1.00 34.03 H new ATOM 0 HD13 ILE A 63 -8.476 -10.527 -3.100 1.00 34.03 H new ATOM 690 N ASN A 64 -5.938 -6.376 -2.199 1.00 4.42 N ATOM 691 CA ASN A 64 -4.643 -5.974 -2.737 1.00 52.44 C ATOM 692 C ASN A 64 -4.093 -7.038 -3.682 1.00 3.14 C ATOM 693 O ASN A 64 -4.399 -8.222 -3.546 1.00 33.52 O ATOM 694 CB ASN A 64 -3.651 -5.721 -1.601 1.00 25.42 C ATOM 695 CG ASN A 64 -3.614 -4.266 -1.177 1.00 53.31 C ATOM 696 OD1 ASN A 64 -3.682 -3.363 -2.011 1.00 43.04 O ATOM 697 ND2 ASN A 64 -3.507 -4.031 0.126 1.00 71.34 N ATOM 0 H ASN A 64 -5.886 -7.047 -1.433 1.00 4.42 H new ATOM 0 HA ASN A 64 -4.782 -5.051 -3.300 1.00 52.44 H new ATOM 0 HB2 ASN A 64 -3.919 -6.339 -0.744 1.00 25.42 H new ATOM 0 HB3 ASN A 64 -2.655 -6.030 -1.917 1.00 25.42 H new ATOM 0 HD21 ASN A 64 -3.478 -3.071 0.470 1.00 71.34 H new ATOM 0 HD22 ASN A 64 -3.454 -4.810 0.782 1.00 71.34 H new ATOM 704 N VAL A 65 -3.277 -6.607 -4.639 1.00 31.31 N ATOM 705 CA VAL A 65 -2.682 -7.523 -5.605 1.00 42.31 C ATOM 706 C VAL A 65 -1.367 -6.972 -6.146 1.00 54.25 C ATOM 707 O VAL A 65 -1.121 -5.766 -6.139 1.00 51.50 O ATOM 708 CB VAL A 65 -3.636 -7.794 -6.783 1.00 52.33 C ATOM 709 CG1 VAL A 65 -4.718 -8.782 -6.377 1.00 74.54 C ATOM 710 CG2 VAL A 65 -4.250 -6.494 -7.281 1.00 44.14 C ATOM 0 H VAL A 65 -3.013 -5.630 -4.766 1.00 31.31 H new ATOM 0 HA VAL A 65 -2.492 -8.459 -5.079 1.00 42.31 H new ATOM 0 HB VAL A 65 -3.062 -8.234 -7.599 1.00 52.33 H new ATOM 0 HG11 VAL A 65 -5.383 -8.961 -7.222 1.00 74.54 H new ATOM 0 HG12 VAL A 65 -4.257 -9.722 -6.072 1.00 74.54 H new ATOM 0 HG13 VAL A 65 -5.291 -8.372 -5.545 1.00 74.54 H new ATOM 0 HG21 VAL A 65 -4.921 -6.704 -8.114 1.00 44.14 H new ATOM 0 HG22 VAL A 65 -4.810 -6.023 -6.473 1.00 44.14 H new ATOM 0 HG23 VAL A 65 -3.459 -5.822 -7.614 1.00 44.14 H new ATOM 720 N PRO A 66 -0.501 -7.875 -6.629 1.00 32.22 N ATOM 721 CA PRO A 66 0.803 -7.503 -7.185 1.00 23.15 C ATOM 722 C PRO A 66 0.678 -6.768 -8.515 1.00 3.14 C ATOM 723 O PRO A 66 -0.007 -7.228 -9.428 1.00 61.42 O ATOM 724 CB PRO A 66 1.502 -8.851 -7.382 1.00 2.41 C ATOM 725 CG PRO A 66 0.393 -9.834 -7.534 1.00 43.30 C ATOM 726 CD PRO A 66 -0.729 -9.330 -6.669 1.00 43.52 C ATOM 0 HA PRO A 66 1.344 -6.818 -6.532 1.00 23.15 H new ATOM 0 HB2 PRO A 66 2.144 -8.839 -8.263 1.00 2.41 H new ATOM 0 HB3 PRO A 66 2.135 -9.097 -6.529 1.00 2.41 H new ATOM 0 HG2 PRO A 66 0.079 -9.910 -8.575 1.00 43.30 H new ATOM 0 HG3 PRO A 66 0.709 -10.830 -7.223 1.00 43.30 H new ATOM 0 HD2 PRO A 66 -1.703 -9.573 -7.093 1.00 43.52 H new ATOM 0 HD3 PRO A 66 -0.697 -9.770 -5.672 1.00 43.52 H new ATOM 734 N CYS A 67 1.345 -5.623 -8.617 1.00 52.04 N ATOM 735 CA CYS A 67 1.309 -4.823 -9.836 1.00 32.32 C ATOM 736 C CYS A 67 2.566 -5.048 -10.671 1.00 73.35 C ATOM 737 O CYS A 67 3.064 -4.128 -11.320 1.00 23.31 O ATOM 738 CB CYS A 67 1.170 -3.339 -9.493 1.00 3.24 C ATOM 739 SG CYS A 67 0.265 -2.368 -10.741 1.00 22.43 S ATOM 0 H CYS A 67 1.917 -5.228 -7.870 1.00 52.04 H new ATOM 0 HA CYS A 67 0.444 -5.136 -10.421 1.00 32.32 H new ATOM 0 HB2 CYS A 67 0.659 -3.245 -8.535 1.00 3.24 H new ATOM 0 HB3 CYS A 67 2.165 -2.912 -9.367 1.00 3.24 H new