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 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0189 USER MOD Single : A 36 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.7) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.242 USER MOD Single : A 41 THR OG1 : rot 180:sc= -2.44! USER MOD Single : A 46 GLN : amide:sc= -0.798 K(o=-0.8,f=-2.8!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 1.85 K(o=1.8,f=-6.4!) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0163 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.0598 X(o=-0.06,f=0) USER MOD Single : A 64 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 2.028 -0.841 -4.227 1.00 63.51 N ATOM 19 CA GLY A 20 1.039 -1.891 -4.065 1.00 52.34 C ATOM 20 C GLY A 20 -0.315 -1.502 -4.626 1.00 61.31 C ATOM 21 O GLY A 20 -0.809 -0.403 -4.371 1.00 61.53 O ATOM 0 HA2 GLY A 20 1.389 -2.796 -4.562 1.00 52.34 H new ATOM 0 HA3 GLY A 20 0.936 -2.129 -3.006 1.00 52.34 H new ATOM 25 N CYS A 21 -0.917 -2.405 -5.394 1.00 3.24 N ATOM 26 CA CYS A 21 -2.221 -2.151 -5.994 1.00 65.24 C ATOM 27 C CYS A 21 -3.283 -3.069 -5.396 1.00 41.12 C ATOM 28 O CYS A 21 -2.967 -4.026 -4.689 1.00 5.13 O ATOM 29 CB CYS A 21 -2.154 -2.350 -7.510 1.00 53.50 C ATOM 30 SG CYS A 21 -1.466 -0.927 -8.417 1.00 22.34 S ATOM 0 H CYS A 21 -0.522 -3.319 -5.615 1.00 3.24 H new ATOM 0 HA CYS A 21 -2.497 -1.118 -5.781 1.00 65.24 H new ATOM 0 HB2 CYS A 21 -1.548 -3.231 -7.724 1.00 53.50 H new ATOM 0 HB3 CYS A 21 -3.157 -2.555 -7.884 1.00 53.50 H new ATOM 35 N THR A 22 -4.546 -2.771 -5.686 1.00 2.44 N ATOM 36 CA THR A 22 -5.655 -3.567 -5.177 1.00 12.14 C ATOM 37 C THR A 22 -6.623 -3.939 -6.294 1.00 20.11 C ATOM 38 O THR A 22 -6.764 -3.209 -7.275 1.00 52.31 O ATOM 39 CB THR A 22 -6.426 -2.816 -4.074 1.00 61.50 C ATOM 40 OG1 THR A 22 -6.656 -1.461 -4.473 1.00 4.40 O ATOM 41 CG2 THR A 22 -5.655 -2.841 -2.763 1.00 13.04 C ATOM 0 H THR A 22 -4.826 -1.984 -6.271 1.00 2.44 H new ATOM 0 HA THR A 22 -5.225 -4.475 -4.755 1.00 12.14 H new ATOM 0 HB THR A 22 -7.383 -3.317 -3.924 1.00 61.50 H new ATOM 0 HG1 THR A 22 -7.148 -0.991 -3.767 1.00 4.40 H new ATOM 0 HG21 THR A 22 -6.218 -2.305 -1.999 1.00 13.04 H new ATOM 0 HG22 THR A 22 -5.508 -3.874 -2.447 1.00 13.04 H new ATOM 0 HG23 THR A 22 -4.686 -2.362 -2.902 1.00 13.04 H new ATOM 49 N TYR A 23 -7.288 -5.078 -6.139 1.00 20.51 N ATOM 50 CA TYR A 23 -8.242 -5.548 -7.136 1.00 70.44 C ATOM 51 C TYR A 23 -9.629 -5.720 -6.525 1.00 53.32 C ATOM 52 O TYR A 23 -9.766 -6.052 -5.347 1.00 50.41 O ATOM 53 CB TYR A 23 -7.771 -6.873 -7.739 1.00 21.00 C ATOM 54 CG TYR A 23 -8.798 -7.532 -8.632 1.00 13.44 C ATOM 55 CD1 TYR A 23 -9.661 -8.500 -8.133 1.00 55.22 C ATOM 56 CD2 TYR A 23 -8.905 -7.187 -9.973 1.00 54.32 C ATOM 57 CE1 TYR A 23 -10.601 -9.105 -8.945 1.00 54.10 C ATOM 58 CE2 TYR A 23 -9.843 -7.785 -10.792 1.00 32.41 C ATOM 59 CZ TYR A 23 -10.689 -8.744 -10.273 1.00 43.14 C ATOM 60 OH TYR A 23 -11.623 -9.344 -11.086 1.00 52.31 O ATOM 0 H TYR A 23 -7.184 -5.693 -5.332 1.00 20.51 H new ATOM 0 HA TYR A 23 -8.303 -4.798 -7.925 1.00 70.44 H new ATOM 0 HB2 TYR A 23 -6.861 -6.698 -8.314 1.00 21.00 H new ATOM 0 HB3 TYR A 23 -7.511 -7.558 -6.932 1.00 21.00 H new ATOM 0 HD1 TYR A 23 -9.596 -8.784 -7.093 1.00 55.22 H new ATOM 0 HD2 TYR A 23 -8.243 -6.438 -10.383 1.00 54.32 H new ATOM 0 HE1 TYR A 23 -11.263 -9.857 -8.542 1.00 54.10 H new ATOM 0 HE2 TYR A 23 -9.914 -7.504 -11.832 1.00 32.41 H new ATOM 0 HH TYR A 23 -11.553 -8.976 -11.991 1.00 52.31 H new ATOM 70 N THR A 24 -10.658 -5.491 -7.336 1.00 33.35 N ATOM 71 CA THR A 24 -12.036 -5.619 -6.877 1.00 24.23 C ATOM 72 C THR A 24 -12.653 -6.930 -7.350 1.00 31.35 C ATOM 73 O THR A 24 -12.923 -7.107 -8.538 1.00 12.11 O ATOM 74 CB THR A 24 -12.904 -4.448 -7.373 1.00 10.45 C ATOM 75 OG1 THR A 24 -12.113 -3.258 -7.468 1.00 51.24 O ATOM 76 CG2 THR A 24 -14.077 -4.209 -6.434 1.00 51.40 C ATOM 0 H THR A 24 -10.563 -5.216 -8.314 1.00 33.35 H new ATOM 0 HA THR A 24 -12.009 -5.605 -5.787 1.00 24.23 H new ATOM 0 HB THR A 24 -13.293 -4.705 -8.358 1.00 10.45 H new ATOM 0 HG1 THR A 24 -12.672 -2.518 -7.786 1.00 51.24 H new ATOM 0 HG21 THR A 24 -14.676 -3.377 -6.805 1.00 51.40 H new ATOM 0 HG22 THR A 24 -14.693 -5.107 -6.386 1.00 51.40 H new ATOM 0 HG23 THR A 24 -13.703 -3.972 -5.438 1.00 51.40 H new ATOM 84 N ILE A 25 -12.875 -7.846 -6.413 1.00 23.22 N ATOM 85 CA ILE A 25 -13.462 -9.141 -6.735 1.00 15.43 C ATOM 86 C ILE A 25 -14.972 -9.028 -6.921 1.00 63.01 C ATOM 87 O ILE A 25 -15.725 -8.992 -5.949 1.00 75.10 O ATOM 88 CB ILE A 25 -13.168 -10.181 -5.638 1.00 12.01 C ATOM 89 CG1 ILE A 25 -11.680 -10.172 -5.282 1.00 71.10 C ATOM 90 CG2 ILE A 25 -13.602 -11.567 -6.092 1.00 45.33 C ATOM 91 CD1 ILE A 25 -11.312 -11.160 -4.197 1.00 54.20 C ATOM 0 H ILE A 25 -12.657 -7.715 -5.425 1.00 23.22 H new ATOM 0 HA ILE A 25 -13.006 -9.471 -7.668 1.00 15.43 H new ATOM 0 HB ILE A 25 -13.737 -9.918 -4.746 1.00 12.01 H new ATOM 0 HG12 ILE A 25 -11.099 -10.395 -6.177 1.00 71.10 H new ATOM 0 HG13 ILE A 25 -11.398 -9.170 -4.960 1.00 71.10 H new ATOM 0 HG21 ILE A 25 -13.388 -12.291 -5.306 1.00 45.33 H new ATOM 0 HG22 ILE A 25 -14.672 -11.563 -6.300 1.00 45.33 H new ATOM 0 HG23 ILE A 25 -13.058 -11.841 -6.996 1.00 45.33 H new ATOM 0 HD11 ILE A 25 -10.242 -11.099 -3.996 1.00 54.20 H new ATOM 0 HD12 ILE A 25 -11.866 -10.925 -3.288 1.00 54.20 H new ATOM 0 HD13 ILE A 25 -11.562 -12.169 -4.524 1.00 54.20 H new ATOM 103 N GLN A 26 -15.405 -8.975 -8.176 1.00 51.55 N ATOM 104 CA GLN A 26 -16.825 -8.867 -8.490 1.00 70.30 C ATOM 105 C GLN A 26 -17.422 -10.239 -8.789 1.00 45.31 C ATOM 106 O GLN A 26 -16.711 -11.204 -9.071 1.00 41.32 O ATOM 107 CB GLN A 26 -17.036 -7.935 -9.684 1.00 52.20 C ATOM 108 CG GLN A 26 -16.216 -6.657 -9.611 1.00 11.15 C ATOM 109 CD GLN A 26 -16.546 -5.687 -10.728 1.00 11.44 C ATOM 110 OE1 GLN A 26 -16.668 -6.077 -11.889 1.00 23.20 O ATOM 111 NE2 GLN A 26 -16.693 -4.413 -10.382 1.00 32.04 N ATOM 0 H GLN A 26 -14.793 -9.005 -8.992 1.00 51.55 H new ATOM 0 HA GLN A 26 -17.333 -8.451 -7.620 1.00 70.30 H new ATOM 0 HB2 GLN A 26 -16.781 -8.468 -10.600 1.00 52.20 H new ATOM 0 HB3 GLN A 26 -18.093 -7.676 -9.749 1.00 52.20 H new ATOM 0 HG2 GLN A 26 -16.391 -6.172 -8.651 1.00 11.15 H new ATOM 0 HG3 GLN A 26 -15.156 -6.907 -9.654 1.00 11.15 H new ATOM 0 HE21 GLN A 26 -16.583 -4.133 -9.407 1.00 32.04 H new ATOM 0 HE22 GLN A 26 -16.916 -3.714 -11.091 1.00 32.04 H new ATOM 120 N PRO A 27 -18.758 -10.330 -8.726 1.00 53.42 N ATOM 121 CA PRO A 27 -19.480 -11.579 -8.987 1.00 41.53 C ATOM 122 C PRO A 27 -19.154 -12.161 -10.358 1.00 44.13 C ATOM 123 O PRO A 27 -19.706 -11.736 -11.372 1.00 13.53 O ATOM 124 CB PRO A 27 -20.951 -11.159 -8.921 1.00 25.02 C ATOM 125 CG PRO A 27 -20.954 -9.918 -8.096 1.00 64.31 C ATOM 126 CD PRO A 27 -19.668 -9.220 -8.396 1.00 12.12 C ATOM 0 HA PRO A 27 -19.213 -12.360 -8.275 1.00 41.53 H new ATOM 0 HB2 PRO A 27 -21.355 -10.974 -9.916 1.00 25.02 H new ATOM 0 HB3 PRO A 27 -21.565 -11.937 -8.468 1.00 25.02 H new ATOM 0 HG2 PRO A 27 -21.807 -9.287 -8.344 1.00 64.31 H new ATOM 0 HG3 PRO A 27 -21.031 -10.155 -7.035 1.00 64.31 H new ATOM 0 HD2 PRO A 27 -19.772 -8.522 -9.227 1.00 12.12 H new ATOM 0 HD3 PRO A 27 -19.311 -8.646 -7.541 1.00 12.12 H new ATOM 134 N GLY A 28 -18.252 -13.138 -10.382 1.00 43.31 N ATOM 135 CA GLY A 28 -17.868 -13.763 -11.634 1.00 41.44 C ATOM 136 C GLY A 28 -16.367 -13.938 -11.759 1.00 14.02 C ATOM 137 O GLY A 28 -15.894 -14.742 -12.562 1.00 32.43 O ATOM 0 H GLY A 28 -17.781 -13.508 -9.556 1.00 43.31 H new ATOM 0 HA2 GLY A 28 -18.352 -14.736 -11.714 1.00 41.44 H new ATOM 0 HA3 GLY A 28 -18.230 -13.158 -12.465 1.00 41.44 H new ATOM 141 N ASP A 29 -15.617 -13.183 -10.964 1.00 53.32 N ATOM 142 CA ASP A 29 -14.161 -13.258 -10.989 1.00 51.22 C ATOM 143 C ASP A 29 -13.648 -14.212 -9.915 1.00 63.05 C ATOM 144 O ASP A 29 -13.892 -14.014 -8.725 1.00 22.13 O ATOM 145 CB ASP A 29 -13.554 -11.869 -10.787 1.00 41.42 C ATOM 146 CG ASP A 29 -14.377 -10.776 -11.442 1.00 21.45 C ATOM 147 OD1 ASP A 29 -14.632 -10.874 -12.660 1.00 63.54 O ATOM 148 OD2 ASP A 29 -14.767 -9.824 -10.735 1.00 2.13 O ATOM 0 H ASP A 29 -15.993 -12.512 -10.294 1.00 53.32 H new ATOM 0 HA ASP A 29 -13.858 -13.640 -11.964 1.00 51.22 H new ATOM 0 HB2 ASP A 29 -13.468 -11.665 -9.720 1.00 41.42 H new ATOM 0 HB3 ASP A 29 -12.544 -11.854 -11.197 1.00 41.42 H new ATOM 153 N THR A 30 -12.935 -15.249 -10.344 1.00 73.42 N ATOM 154 CA THR A 30 -12.389 -16.236 -9.421 1.00 14.23 C ATOM 155 C THR A 30 -10.914 -15.971 -9.143 1.00 30.33 C ATOM 156 O THR A 30 -10.222 -15.347 -9.948 1.00 35.13 O ATOM 157 CB THR A 30 -12.548 -17.667 -9.968 1.00 54.33 C ATOM 158 OG1 THR A 30 -13.109 -17.628 -11.286 1.00 4.35 O ATOM 159 CG2 THR A 30 -13.439 -18.499 -9.058 1.00 4.24 C ATOM 0 H THR A 30 -12.722 -15.427 -11.326 1.00 73.42 H new ATOM 0 HA THR A 30 -12.953 -16.146 -8.493 1.00 14.23 H new ATOM 0 HB THR A 30 -11.562 -18.129 -10.006 1.00 54.33 H new ATOM 0 HG1 THR A 30 -13.205 -18.541 -11.628 1.00 4.35 H new ATOM 0 HG21 THR A 30 -13.536 -19.505 -9.465 1.00 4.24 H new ATOM 0 HG22 THR A 30 -12.996 -18.551 -8.064 1.00 4.24 H new ATOM 0 HG23 THR A 30 -14.424 -18.037 -8.992 1.00 4.24 H new ATOM 167 N PHE A 31 -10.437 -16.450 -7.999 1.00 31.54 N ATOM 168 CA PHE A 31 -9.043 -16.265 -7.614 1.00 64.34 C ATOM 169 C PHE A 31 -8.106 -16.717 -8.731 1.00 72.31 C ATOM 170 O PHE A 31 -7.296 -15.936 -9.230 1.00 73.25 O ATOM 171 CB PHE A 31 -8.737 -17.042 -6.332 1.00 15.01 C ATOM 172 CG PHE A 31 -8.950 -16.239 -5.080 1.00 64.42 C ATOM 173 CD1 PHE A 31 -10.122 -15.526 -4.889 1.00 30.30 C ATOM 174 CD2 PHE A 31 -7.976 -16.198 -4.095 1.00 12.41 C ATOM 175 CE1 PHE A 31 -10.321 -14.787 -3.738 1.00 43.11 C ATOM 176 CE2 PHE A 31 -8.169 -15.460 -2.942 1.00 34.51 C ATOM 177 CZ PHE A 31 -9.342 -14.753 -2.764 1.00 34.32 C ATOM 0 H PHE A 31 -10.996 -16.970 -7.322 1.00 31.54 H new ATOM 0 HA PHE A 31 -8.881 -15.202 -7.434 1.00 64.34 H new ATOM 0 HB2 PHE A 31 -9.367 -17.931 -6.296 1.00 15.01 H new ATOM 0 HB3 PHE A 31 -7.703 -17.385 -6.363 1.00 15.01 H new ATOM 0 HD1 PHE A 31 -10.890 -15.548 -5.648 1.00 30.30 H new ATOM 0 HD2 PHE A 31 -7.057 -16.748 -4.230 1.00 12.41 H new ATOM 0 HE1 PHE A 31 -11.240 -14.237 -3.600 1.00 43.11 H new ATOM 0 HE2 PHE A 31 -7.403 -15.436 -2.181 1.00 34.51 H new ATOM 0 HZ PHE A 31 -9.494 -14.174 -1.865 1.00 34.32 H new ATOM 187 N TRP A 32 -8.223 -17.983 -9.117 1.00 11.33 N ATOM 188 CA TRP A 32 -7.387 -18.540 -10.174 1.00 2.31 C ATOM 189 C TRP A 32 -7.484 -17.701 -11.443 1.00 45.14 C ATOM 190 O TRP A 32 -6.469 -17.358 -12.050 1.00 54.23 O ATOM 191 CB TRP A 32 -7.797 -19.983 -10.469 1.00 63.43 C ATOM 192 CG TRP A 32 -7.101 -20.566 -11.662 1.00 25.43 C ATOM 193 CD1 TRP A 32 -5.801 -20.979 -11.731 1.00 24.50 C ATOM 194 CD2 TRP A 32 -7.667 -20.799 -12.956 1.00 0.01 C ATOM 195 NE1 TRP A 32 -5.525 -21.455 -12.990 1.00 41.24 N ATOM 196 CE2 TRP A 32 -6.653 -21.356 -13.760 1.00 54.33 C ATOM 197 CE3 TRP A 32 -8.932 -20.593 -13.513 1.00 21.11 C ATOM 198 CZ2 TRP A 32 -6.868 -21.707 -15.091 1.00 2.44 C ATOM 199 CZ3 TRP A 32 -9.143 -20.942 -14.833 1.00 40.44 C ATOM 200 CH2 TRP A 32 -8.116 -21.494 -15.610 1.00 42.11 C ATOM 0 H TRP A 32 -8.888 -18.643 -8.714 1.00 11.33 H new ATOM 0 HA TRP A 32 -6.353 -18.527 -9.830 1.00 2.31 H new ATOM 0 HB2 TRP A 32 -7.584 -20.600 -9.596 1.00 63.43 H new ATOM 0 HB3 TRP A 32 -8.874 -20.021 -10.631 1.00 63.43 H new ATOM 0 HD1 TRP A 32 -5.094 -20.938 -10.916 1.00 24.50 H new ATOM 0 HE1 TRP A 32 -4.626 -21.823 -13.301 1.00 41.24 H new ATOM 0 HE3 TRP A 32 -9.730 -20.169 -12.922 1.00 21.11 H new ATOM 0 HZ2 TRP A 32 -6.078 -22.132 -15.692 1.00 2.44 H new ATOM 0 HZ3 TRP A 32 -10.117 -20.787 -15.274 1.00 40.44 H new ATOM 0 HH2 TRP A 32 -8.313 -21.757 -16.639 1.00 42.11 H new ATOM 211 N ALA A 33 -8.709 -17.374 -11.839 1.00 52.44 N ATOM 212 CA ALA A 33 -8.937 -16.573 -13.036 1.00 12.22 C ATOM 213 C ALA A 33 -8.192 -15.245 -12.958 1.00 11.45 C ATOM 214 O ALA A 33 -7.640 -14.773 -13.952 1.00 5.23 O ATOM 215 CB ALA A 33 -10.427 -16.334 -13.235 1.00 5.30 C ATOM 0 H ALA A 33 -9.559 -17.651 -11.349 1.00 52.44 H new ATOM 0 HA ALA A 33 -8.551 -17.126 -13.892 1.00 12.22 H new ATOM 0 HB1 ALA A 33 -10.583 -15.735 -14.132 1.00 5.30 H new ATOM 0 HB2 ALA A 33 -10.938 -17.291 -13.345 1.00 5.30 H new ATOM 0 HB3 ALA A 33 -10.829 -15.805 -12.371 1.00 5.30 H new ATOM 221 N ILE A 34 -8.182 -14.646 -11.771 1.00 63.41 N ATOM 222 CA ILE A 34 -7.504 -13.373 -11.564 1.00 41.33 C ATOM 223 C ILE A 34 -5.993 -13.561 -11.482 1.00 62.03 C ATOM 224 O ILE A 34 -5.226 -12.647 -11.783 1.00 40.21 O ATOM 225 CB ILE A 34 -7.993 -12.676 -10.281 1.00 34.32 C ATOM 226 CG1 ILE A 34 -9.501 -12.423 -10.355 1.00 23.51 C ATOM 227 CG2 ILE A 34 -7.242 -11.371 -10.067 1.00 22.02 C ATOM 228 CD1 ILE A 34 -10.155 -12.273 -9.000 1.00 35.13 C ATOM 0 H ILE A 34 -8.636 -15.022 -10.939 1.00 63.41 H new ATOM 0 HA ILE A 34 -7.744 -12.746 -12.423 1.00 41.33 H new ATOM 0 HB ILE A 34 -7.794 -13.330 -9.432 1.00 34.32 H new ATOM 0 HG12 ILE A 34 -9.682 -11.520 -10.939 1.00 23.51 H new ATOM 0 HG13 ILE A 34 -9.974 -13.248 -10.889 1.00 23.51 H new ATOM 0 HG21 ILE A 34 -7.599 -10.891 -9.156 1.00 22.02 H new ATOM 0 HG22 ILE A 34 -6.175 -11.576 -9.975 1.00 22.02 H new ATOM 0 HG23 ILE A 34 -7.412 -10.710 -10.917 1.00 22.02 H new ATOM 0 HD11 ILE A 34 -11.223 -12.096 -9.129 1.00 35.13 H new ATOM 0 HD12 ILE A 34 -10.006 -13.184 -8.421 1.00 35.13 H new ATOM 0 HD13 ILE A 34 -9.709 -11.430 -8.472 1.00 35.13 H new ATOM 240 N ALA A 35 -5.572 -14.754 -11.075 1.00 0.13 N ATOM 241 CA ALA A 35 -4.153 -15.064 -10.957 1.00 4.10 C ATOM 242 C ALA A 35 -3.503 -15.191 -12.331 1.00 23.24 C ATOM 243 O ALA A 35 -2.505 -14.531 -12.618 1.00 2.10 O ATOM 244 CB ALA A 35 -3.956 -16.344 -10.158 1.00 15.44 C ATOM 0 H ALA A 35 -6.194 -15.522 -10.821 1.00 0.13 H new ATOM 0 HA ALA A 35 -3.670 -14.242 -10.429 1.00 4.10 H new ATOM 0 HB1 ALA A 35 -2.891 -16.563 -10.078 1.00 15.44 H new ATOM 0 HB2 ALA A 35 -4.376 -16.218 -9.160 1.00 15.44 H new ATOM 0 HB3 ALA A 35 -4.459 -17.169 -10.663 1.00 15.44 H new ATOM 250 N GLN A 36 -4.075 -16.044 -13.174 1.00 62.31 N ATOM 251 CA GLN A 36 -3.549 -16.258 -14.517 1.00 71.32 C ATOM 252 C GLN A 36 -3.583 -14.967 -15.327 1.00 53.43 C ATOM 253 O GLN A 36 -2.796 -14.784 -16.256 1.00 4.34 O ATOM 254 CB GLN A 36 -4.351 -17.346 -15.234 1.00 52.54 C ATOM 255 CG GLN A 36 -5.828 -17.016 -15.379 1.00 72.32 C ATOM 256 CD GLN A 36 -6.137 -16.270 -16.662 1.00 63.34 C ATOM 257 OE1 GLN A 36 -5.552 -16.546 -17.710 1.00 45.32 O ATOM 258 NE2 GLN A 36 -7.060 -15.319 -16.587 1.00 74.32 N ATOM 0 H GLN A 36 -4.902 -16.598 -12.951 1.00 62.31 H new ATOM 0 HA GLN A 36 -2.512 -16.581 -14.427 1.00 71.32 H new ATOM 0 HB2 GLN A 36 -3.924 -17.508 -16.224 1.00 52.54 H new ATOM 0 HB3 GLN A 36 -4.248 -18.282 -14.686 1.00 52.54 H new ATOM 0 HG2 GLN A 36 -6.407 -17.939 -15.352 1.00 72.32 H new ATOM 0 HG3 GLN A 36 -6.147 -16.415 -14.528 1.00 72.32 H new ATOM 0 HE21 GLN A 36 -7.520 -15.124 -15.698 1.00 74.32 H new ATOM 0 HE22 GLN A 36 -7.310 -14.784 -17.419 1.00 74.32 H new ATOM 267 N ARG A 37 -4.501 -14.074 -14.970 1.00 61.02 N ATOM 268 CA ARG A 37 -4.639 -12.800 -15.665 1.00 44.12 C ATOM 269 C ARG A 37 -3.642 -11.777 -15.127 1.00 54.25 C ATOM 270 O ARG A 37 -2.783 -11.288 -15.861 1.00 11.51 O ATOM 271 CB ARG A 37 -6.064 -12.266 -15.518 1.00 15.34 C ATOM 272 CG ARG A 37 -6.435 -11.222 -16.559 1.00 5.24 C ATOM 273 CD ARG A 37 -6.879 -11.868 -17.862 1.00 0.54 C ATOM 274 NE ARG A 37 -8.299 -12.207 -17.848 1.00 32.45 N ATOM 275 CZ ARG A 37 -8.990 -12.524 -18.937 1.00 51.41 C ATOM 276 NH1 ARG A 37 -8.394 -12.544 -20.121 1.00 51.33 N ATOM 277 NH2 ARG A 37 -10.280 -12.821 -18.843 1.00 62.24 N ATOM 0 H ARG A 37 -5.160 -14.210 -14.203 1.00 61.02 H new ATOM 0 HA ARG A 37 -4.429 -12.966 -16.722 1.00 44.12 H new ATOM 0 HB2 ARG A 37 -6.764 -13.099 -15.586 1.00 15.34 H new ATOM 0 HB3 ARG A 37 -6.180 -11.833 -14.524 1.00 15.34 H new ATOM 0 HG2 ARG A 37 -7.235 -10.591 -16.173 1.00 5.24 H new ATOM 0 HG3 ARG A 37 -5.579 -10.573 -16.746 1.00 5.24 H new ATOM 0 HD2 ARG A 37 -6.676 -11.189 -18.691 1.00 0.54 H new ATOM 0 HD3 ARG A 37 -6.293 -12.770 -18.038 1.00 0.54 H new ATOM 0 HE ARG A 37 -8.787 -12.200 -16.953 1.00 32.45 H new ATOM 0 HH11 ARG A 37 -7.403 -12.316 -20.197 1.00 51.33 H new ATOM 0 HH12 ARG A 37 -8.927 -12.788 -20.956 1.00 51.33 H new ATOM 0 HH21 ARG A 37 -10.742 -12.806 -17.934 1.00 62.24 H new ATOM 0 HH22 ARG A 37 -10.810 -13.064 -19.680 1.00 62.24 H new ATOM 291 N ARG A 38 -3.765 -11.458 -13.843 1.00 43.01 N ATOM 292 CA ARG A 38 -2.877 -10.492 -13.208 1.00 24.02 C ATOM 293 C ARG A 38 -1.417 -10.909 -13.366 1.00 33.11 C ATOM 294 O ARG A 38 -0.516 -10.071 -13.351 1.00 75.41 O ATOM 295 CB ARG A 38 -3.220 -10.351 -11.724 1.00 2.23 C ATOM 296 CG ARG A 38 -4.536 -9.636 -11.468 1.00 55.24 C ATOM 297 CD ARG A 38 -4.318 -8.168 -11.135 1.00 20.43 C ATOM 298 NE ARG A 38 -3.700 -7.442 -12.241 1.00 2.25 N ATOM 299 CZ ARG A 38 -4.344 -7.113 -13.355 1.00 2.42 C ATOM 300 NH1 ARG A 38 -5.618 -7.443 -13.510 1.00 73.21 N ATOM 301 NH2 ARG A 38 -3.713 -6.451 -14.316 1.00 42.04 N ATOM 0 H ARG A 38 -4.471 -11.854 -13.222 1.00 43.01 H new ATOM 0 HA ARG A 38 -3.017 -9.529 -13.700 1.00 24.02 H new ATOM 0 HB2 ARG A 38 -3.262 -11.343 -11.274 1.00 2.23 H new ATOM 0 HB3 ARG A 38 -2.418 -9.808 -11.225 1.00 2.23 H new ATOM 0 HG2 ARG A 38 -5.174 -9.720 -12.348 1.00 55.24 H new ATOM 0 HG3 ARG A 38 -5.062 -10.122 -10.646 1.00 55.24 H new ATOM 0 HD2 ARG A 38 -5.274 -7.707 -10.888 1.00 20.43 H new ATOM 0 HD3 ARG A 38 -3.687 -8.087 -10.250 1.00 20.43 H new ATOM 0 HE ARG A 38 -2.720 -7.173 -12.153 1.00 2.25 H new ATOM 0 HH11 ARG A 38 -6.107 -7.951 -12.773 1.00 73.21 H new ATOM 0 HH12 ARG A 38 -6.110 -7.189 -14.367 1.00 73.21 H new ATOM 0 HH21 ARG A 38 -2.733 -6.194 -14.200 1.00 42.04 H new ATOM 0 HH22 ARG A 38 -4.208 -6.199 -15.171 1.00 42.04 H new ATOM 315 N GLY A 39 -1.192 -12.211 -13.517 1.00 11.12 N ATOM 316 CA GLY A 39 0.159 -12.717 -13.675 1.00 10.42 C ATOM 317 C GLY A 39 0.756 -13.194 -12.366 1.00 2.42 C ATOM 318 O GLY A 39 1.958 -13.054 -12.135 1.00 32.32 O ATOM 0 H GLY A 39 -1.921 -12.924 -13.533 1.00 11.12 H new ATOM 0 HA2 GLY A 39 0.154 -13.540 -14.390 1.00 10.42 H new ATOM 0 HA3 GLY A 39 0.790 -11.934 -14.095 1.00 10.42 H new ATOM 322 N THR A 40 -0.085 -13.757 -11.504 1.00 24.40 N ATOM 323 CA THR A 40 0.366 -14.254 -10.210 1.00 41.10 C ATOM 324 C THR A 40 -0.251 -15.612 -9.897 1.00 20.20 C ATOM 325 O THR A 40 -1.106 -16.103 -10.635 1.00 12.30 O ATOM 326 CB THR A 40 0.015 -13.270 -9.078 1.00 25.23 C ATOM 327 OG1 THR A 40 0.655 -13.674 -7.862 1.00 62.40 O ATOM 328 CG2 THR A 40 -1.489 -13.202 -8.866 1.00 75.45 C ATOM 0 H THR A 40 -1.082 -13.880 -11.679 1.00 24.40 H new ATOM 0 HA THR A 40 1.450 -14.356 -10.270 1.00 41.10 H new ATOM 0 HB THR A 40 0.370 -12.280 -9.364 1.00 25.23 H new ATOM 0 HG1 THR A 40 0.428 -13.043 -7.148 1.00 62.40 H new ATOM 0 HG21 THR A 40 -1.712 -12.501 -8.062 1.00 75.45 H new ATOM 0 HG22 THR A 40 -1.971 -12.866 -9.784 1.00 75.45 H new ATOM 0 HG23 THR A 40 -1.864 -14.190 -8.600 1.00 75.45 H new ATOM 336 N THR A 41 0.187 -16.217 -8.797 1.00 41.10 N ATOM 337 CA THR A 41 -0.322 -17.519 -8.386 1.00 60.34 C ATOM 338 C THR A 41 -1.326 -17.383 -7.247 1.00 63.03 C ATOM 339 O THR A 41 -1.247 -16.453 -6.445 1.00 1.32 O ATOM 340 CB THR A 41 0.819 -18.454 -7.941 1.00 51.53 C ATOM 341 OG1 THR A 41 1.614 -17.812 -6.938 1.00 21.10 O ATOM 342 CG2 THR A 41 1.697 -18.837 -9.123 1.00 52.20 C ATOM 0 H THR A 41 0.894 -15.825 -8.175 1.00 41.10 H new ATOM 0 HA THR A 41 -0.819 -17.952 -9.254 1.00 60.34 H new ATOM 0 HB THR A 41 0.377 -19.361 -7.529 1.00 51.53 H new ATOM 0 HG1 THR A 41 2.336 -18.413 -6.659 1.00 21.10 H new ATOM 0 HG21 THR A 41 2.495 -19.497 -8.784 1.00 52.20 H new ATOM 0 HG22 THR A 41 1.095 -19.351 -9.872 1.00 52.20 H new ATOM 0 HG23 THR A 41 2.131 -17.938 -9.560 1.00 52.20 H new ATOM 350 N VAL A 42 -2.270 -18.317 -7.181 1.00 45.24 N ATOM 351 CA VAL A 42 -3.288 -18.302 -6.139 1.00 14.35 C ATOM 352 C VAL A 42 -2.658 -18.184 -4.756 1.00 24.14 C ATOM 353 O VAL A 42 -3.140 -17.438 -3.903 1.00 70.14 O ATOM 354 CB VAL A 42 -4.160 -19.571 -6.187 1.00 1.20 C ATOM 355 CG1 VAL A 42 -5.195 -19.551 -5.073 1.00 1.24 C ATOM 356 CG2 VAL A 42 -4.830 -19.705 -7.546 1.00 11.20 C ATOM 0 H VAL A 42 -2.350 -19.093 -7.838 1.00 45.24 H new ATOM 0 HA VAL A 42 -3.917 -17.431 -6.324 1.00 14.35 H new ATOM 0 HB VAL A 42 -3.517 -20.438 -6.037 1.00 1.20 H new ATOM 0 HG11 VAL A 42 -5.801 -20.455 -5.123 1.00 1.24 H new ATOM 0 HG12 VAL A 42 -4.690 -19.506 -4.108 1.00 1.24 H new ATOM 0 HG13 VAL A 42 -5.837 -18.677 -5.188 1.00 1.24 H new ATOM 0 HG21 VAL A 42 -5.442 -20.607 -7.563 1.00 11.20 H new ATOM 0 HG22 VAL A 42 -5.461 -18.835 -7.728 1.00 11.20 H new ATOM 0 HG23 VAL A 42 -4.068 -19.770 -8.323 1.00 11.20 H new ATOM 366 N ASP A 43 -1.576 -18.925 -4.540 1.00 33.01 N ATOM 367 CA ASP A 43 -0.877 -18.903 -3.260 1.00 72.12 C ATOM 368 C ASP A 43 -0.476 -17.480 -2.885 1.00 21.14 C ATOM 369 O ASP A 43 -0.629 -17.063 -1.736 1.00 65.43 O ATOM 370 CB ASP A 43 0.362 -19.798 -3.316 1.00 40.24 C ATOM 371 CG ASP A 43 0.047 -21.244 -2.989 1.00 61.22 C ATOM 372 OD1 ASP A 43 -0.570 -21.493 -1.932 1.00 53.03 O ATOM 373 OD2 ASP A 43 0.417 -22.127 -3.790 1.00 63.44 O ATOM 0 H ASP A 43 -1.164 -19.548 -5.235 1.00 33.01 H new ATOM 0 HA ASP A 43 -1.555 -19.283 -2.496 1.00 72.12 H new ATOM 0 HB2 ASP A 43 0.803 -19.741 -4.311 1.00 40.24 H new ATOM 0 HB3 ASP A 43 1.108 -19.424 -2.615 1.00 40.24 H new ATOM 378 N VAL A 44 0.039 -16.739 -3.860 1.00 42.34 N ATOM 379 CA VAL A 44 0.463 -15.362 -3.633 1.00 33.34 C ATOM 380 C VAL A 44 -0.734 -14.457 -3.362 1.00 5.12 C ATOM 381 O VAL A 44 -0.732 -13.679 -2.407 1.00 53.24 O ATOM 382 CB VAL A 44 1.248 -14.810 -4.837 1.00 23.21 C ATOM 383 CG1 VAL A 44 1.653 -13.364 -4.593 1.00 70.32 C ATOM 384 CG2 VAL A 44 2.469 -15.674 -5.118 1.00 13.13 C ATOM 0 H VAL A 44 0.173 -17.069 -4.816 1.00 42.34 H new ATOM 0 HA VAL A 44 1.114 -15.371 -2.759 1.00 33.34 H new ATOM 0 HB VAL A 44 0.601 -14.838 -5.714 1.00 23.21 H new ATOM 0 HG11 VAL A 44 2.207 -12.991 -5.455 1.00 70.32 H new ATOM 0 HG12 VAL A 44 0.760 -12.756 -4.444 1.00 70.32 H new ATOM 0 HG13 VAL A 44 2.282 -13.307 -3.705 1.00 70.32 H new ATOM 0 HG21 VAL A 44 3.012 -15.269 -5.972 1.00 13.13 H new ATOM 0 HG22 VAL A 44 3.120 -15.680 -4.244 1.00 13.13 H new ATOM 0 HG23 VAL A 44 2.151 -16.693 -5.340 1.00 13.13 H new ATOM 394 N ILE A 45 -1.753 -14.564 -4.207 1.00 60.12 N ATOM 395 CA ILE A 45 -2.957 -13.756 -4.058 1.00 2.11 C ATOM 396 C ILE A 45 -3.516 -13.859 -2.643 1.00 72.10 C ATOM 397 O ILE A 45 -3.813 -12.848 -2.008 1.00 11.31 O ATOM 398 CB ILE A 45 -4.047 -14.178 -5.061 1.00 25.52 C ATOM 399 CG1 ILE A 45 -3.528 -14.052 -6.495 1.00 4.44 C ATOM 400 CG2 ILE A 45 -5.299 -13.336 -4.868 1.00 63.14 C ATOM 401 CD1 ILE A 45 -4.486 -14.590 -7.534 1.00 23.32 C ATOM 0 H ILE A 45 -1.769 -15.202 -5.002 1.00 60.12 H new ATOM 0 HA ILE A 45 -2.671 -12.724 -4.259 1.00 2.11 H new ATOM 0 HB ILE A 45 -4.304 -15.222 -4.879 1.00 25.52 H new ATOM 0 HG12 ILE A 45 -3.325 -13.002 -6.708 1.00 4.44 H new ATOM 0 HG13 ILE A 45 -2.580 -14.583 -6.577 1.00 4.44 H new ATOM 0 HG21 ILE A 45 -6.060 -13.646 -5.584 1.00 63.14 H new ATOM 0 HG22 ILE A 45 -5.677 -13.473 -3.855 1.00 63.14 H new ATOM 0 HG23 ILE A 45 -5.059 -12.285 -5.027 1.00 63.14 H new ATOM 0 HD11 ILE A 45 -4.052 -14.468 -8.527 1.00 23.32 H new ATOM 0 HD12 ILE A 45 -4.670 -15.648 -7.346 1.00 23.32 H new ATOM 0 HD13 ILE A 45 -5.427 -14.043 -7.479 1.00 23.32 H new ATOM 413 N GLN A 46 -3.655 -15.088 -2.156 1.00 13.22 N ATOM 414 CA GLN A 46 -4.178 -15.323 -0.815 1.00 10.40 C ATOM 415 C GLN A 46 -3.185 -14.859 0.245 1.00 1.25 C ATOM 416 O GLN A 46 -3.567 -14.248 1.243 1.00 14.23 O ATOM 417 CB GLN A 46 -4.494 -16.807 -0.621 1.00 2.35 C ATOM 418 CG GLN A 46 -5.753 -17.260 -1.341 1.00 60.33 C ATOM 419 CD GLN A 46 -5.936 -18.765 -1.305 1.00 53.31 C ATOM 420 OE1 GLN A 46 -6.214 -19.393 -2.327 1.00 42.43 O ATOM 421 NE2 GLN A 46 -5.782 -19.352 -0.124 1.00 43.12 N ATOM 0 H GLN A 46 -3.413 -15.936 -2.669 1.00 13.22 H new ATOM 0 HA GLN A 46 -5.096 -14.746 -0.704 1.00 10.40 H new ATOM 0 HB2 GLN A 46 -3.650 -17.399 -0.975 1.00 2.35 H new ATOM 0 HB3 GLN A 46 -4.601 -17.011 0.444 1.00 2.35 H new ATOM 0 HG2 GLN A 46 -6.620 -16.781 -0.885 1.00 60.33 H new ATOM 0 HG3 GLN A 46 -5.714 -16.927 -2.378 1.00 60.33 H new ATOM 0 HE21 GLN A 46 -5.552 -18.793 0.697 1.00 43.12 H new ATOM 0 HE22 GLN A 46 -5.894 -20.362 -0.038 1.00 43.12 H new ATOM 430 N SER A 47 -1.908 -15.153 0.023 1.00 71.44 N ATOM 431 CA SER A 47 -0.860 -14.770 0.961 1.00 30.23 C ATOM 432 C SER A 47 -0.916 -13.274 1.256 1.00 25.34 C ATOM 433 O SER A 47 -0.732 -12.847 2.397 1.00 25.31 O ATOM 434 CB SER A 47 0.515 -15.141 0.402 1.00 1.43 C ATOM 435 OG SER A 47 1.529 -14.946 1.373 1.00 63.04 O ATOM 0 H SER A 47 -1.574 -15.656 -0.799 1.00 71.44 H new ATOM 0 HA SER A 47 -1.023 -15.313 1.892 1.00 30.23 H new ATOM 0 HB2 SER A 47 0.511 -16.182 0.079 1.00 1.43 H new ATOM 0 HB3 SER A 47 0.729 -14.535 -0.479 1.00 1.43 H new ATOM 0 HG SER A 47 2.398 -15.191 0.992 1.00 63.04 H new ATOM 441 N LEU A 48 -1.170 -12.483 0.221 1.00 53.34 N ATOM 442 CA LEU A 48 -1.251 -11.033 0.367 1.00 65.42 C ATOM 443 C LEU A 48 -2.485 -10.635 1.169 1.00 1.53 C ATOM 444 O LEU A 48 -2.522 -9.567 1.779 1.00 55.31 O ATOM 445 CB LEU A 48 -1.284 -10.363 -1.008 1.00 25.40 C ATOM 446 CG LEU A 48 0.002 -10.456 -1.831 1.00 32.31 C ATOM 447 CD1 LEU A 48 -0.230 -9.941 -3.243 1.00 2.43 C ATOM 448 CD2 LEU A 48 1.124 -9.682 -1.156 1.00 25.02 C ATOM 0 H LEU A 48 -1.324 -12.820 -0.729 1.00 53.34 H new ATOM 0 HA LEU A 48 -0.366 -10.697 0.907 1.00 65.42 H new ATOM 0 HB2 LEU A 48 -2.095 -10.806 -1.586 1.00 25.40 H new ATOM 0 HB3 LEU A 48 -1.529 -9.310 -0.871 1.00 25.40 H new ATOM 0 HG LEU A 48 0.297 -11.504 -1.893 1.00 32.31 H new ATOM 0 HD11 LEU A 48 0.696 -10.015 -3.814 1.00 2.43 H new ATOM 0 HD12 LEU A 48 -1.003 -10.539 -3.726 1.00 2.43 H new ATOM 0 HD13 LEU A 48 -0.549 -8.900 -3.203 1.00 2.43 H new ATOM 0 HD21 LEU A 48 2.031 -9.759 -1.755 1.00 25.02 H new ATOM 0 HD22 LEU A 48 0.839 -8.634 -1.063 1.00 25.02 H new ATOM 0 HD23 LEU A 48 1.308 -10.097 -0.165 1.00 25.02 H new ATOM 460 N ASN A 49 -3.492 -11.502 1.166 1.00 52.53 N ATOM 461 CA ASN A 49 -4.728 -11.240 1.895 1.00 60.41 C ATOM 462 C ASN A 49 -5.077 -12.410 2.810 1.00 74.33 C ATOM 463 O ASN A 49 -5.997 -13.185 2.544 1.00 23.12 O ATOM 464 CB ASN A 49 -5.876 -10.982 0.918 1.00 54.15 C ATOM 465 CG ASN A 49 -5.544 -9.901 -0.093 1.00 25.30 C ATOM 466 OD1 ASN A 49 -5.876 -8.732 0.100 1.00 53.22 O ATOM 467 ND2 ASN A 49 -4.883 -10.289 -1.178 1.00 34.20 N ATOM 0 H ASN A 49 -3.477 -12.392 0.667 1.00 52.53 H new ATOM 0 HA ASN A 49 -4.577 -10.353 2.510 1.00 60.41 H new ATOM 0 HB2 ASN A 49 -6.116 -11.906 0.392 1.00 54.15 H new ATOM 0 HB3 ASN A 49 -6.766 -10.692 1.476 1.00 54.15 H new ATOM 0 HD21 ASN A 49 -4.630 -9.606 -1.893 1.00 34.20 H new ATOM 0 HD22 ASN A 49 -4.628 -11.269 -1.296 1.00 34.20 H new ATOM 474 N PRO A 50 -4.328 -12.542 3.914 1.00 64.40 N ATOM 475 CA PRO A 50 -4.540 -13.614 4.891 1.00 22.13 C ATOM 476 C PRO A 50 -5.836 -13.436 5.674 1.00 32.43 C ATOM 477 O PRO A 50 -6.323 -14.371 6.309 1.00 62.43 O ATOM 478 CB PRO A 50 -3.331 -13.489 5.823 1.00 73.35 C ATOM 479 CG PRO A 50 -2.910 -12.065 5.708 1.00 15.21 C ATOM 480 CD PRO A 50 -3.215 -11.655 4.294 1.00 73.33 C ATOM 0 HA PRO A 50 -4.628 -14.590 4.413 1.00 22.13 H new ATOM 0 HB2 PRO A 50 -3.595 -13.742 6.850 1.00 73.35 H new ATOM 0 HB3 PRO A 50 -2.529 -14.164 5.524 1.00 73.35 H new ATOM 0 HG2 PRO A 50 -3.449 -11.440 6.420 1.00 15.21 H new ATOM 0 HG3 PRO A 50 -1.848 -11.953 5.926 1.00 15.21 H new ATOM 0 HD2 PRO A 50 -3.499 -10.605 4.233 1.00 73.33 H new ATOM 0 HD3 PRO A 50 -2.352 -11.790 3.641 1.00 73.33 H new ATOM 488 N GLY A 51 -6.392 -12.229 5.625 1.00 64.33 N ATOM 489 CA GLY A 51 -7.627 -11.952 6.334 1.00 51.55 C ATOM 490 C GLY A 51 -8.818 -12.663 5.723 1.00 32.23 C ATOM 491 O GLY A 51 -9.798 -12.951 6.411 1.00 51.21 O ATOM 0 H GLY A 51 -6.009 -11.438 5.107 1.00 64.33 H new ATOM 0 HA2 GLY A 51 -7.521 -12.257 7.375 1.00 51.55 H new ATOM 0 HA3 GLY A 51 -7.810 -10.877 6.333 1.00 51.55 H new ATOM 495 N VAL A 52 -8.736 -12.947 4.427 1.00 22.23 N ATOM 496 CA VAL A 52 -9.816 -13.629 3.724 1.00 64.02 C ATOM 497 C VAL A 52 -9.414 -15.051 3.347 1.00 15.13 C ATOM 498 O VAL A 52 -8.233 -15.349 3.175 1.00 25.24 O ATOM 499 CB VAL A 52 -10.223 -12.868 2.449 1.00 55.34 C ATOM 500 CG1 VAL A 52 -10.938 -11.573 2.805 1.00 41.00 C ATOM 501 CG2 VAL A 52 -9.005 -12.592 1.580 1.00 31.43 C ATOM 0 H VAL A 52 -7.933 -12.715 3.843 1.00 22.23 H new ATOM 0 HA VAL A 52 -10.666 -13.663 4.405 1.00 64.02 H new ATOM 0 HB VAL A 52 -10.912 -13.492 1.880 1.00 55.34 H new ATOM 0 HG11 VAL A 52 -11.218 -11.049 1.891 1.00 41.00 H new ATOM 0 HG12 VAL A 52 -11.834 -11.799 3.383 1.00 41.00 H new ATOM 0 HG13 VAL A 52 -10.275 -10.942 3.397 1.00 41.00 H new ATOM 0 HG21 VAL A 52 -9.312 -12.054 0.683 1.00 31.43 H new ATOM 0 HG22 VAL A 52 -8.289 -11.989 2.138 1.00 31.43 H new ATOM 0 HG23 VAL A 52 -8.540 -13.536 1.295 1.00 31.43 H new ATOM 511 N VAL A 53 -10.407 -15.926 3.220 1.00 51.10 N ATOM 512 CA VAL A 53 -10.158 -17.317 2.862 1.00 74.21 C ATOM 513 C VAL A 53 -11.132 -17.791 1.788 1.00 3.42 C ATOM 514 O VAL A 53 -12.226 -17.251 1.626 1.00 74.11 O ATOM 515 CB VAL A 53 -10.275 -18.242 4.088 1.00 4.33 C ATOM 516 CG1 VAL A 53 -9.025 -18.145 4.950 1.00 30.32 C ATOM 517 CG2 VAL A 53 -11.517 -17.900 4.896 1.00 34.45 C ATOM 0 H VAL A 53 -11.391 -15.696 3.360 1.00 51.10 H new ATOM 0 HA VAL A 53 -9.141 -17.366 2.474 1.00 74.21 H new ATOM 0 HB VAL A 53 -10.368 -19.270 3.739 1.00 4.33 H new ATOM 0 HG11 VAL A 53 -9.125 -18.805 5.812 1.00 30.32 H new ATOM 0 HG12 VAL A 53 -8.155 -18.442 4.364 1.00 30.32 H new ATOM 0 HG13 VAL A 53 -8.898 -17.118 5.293 1.00 30.32 H new ATOM 0 HG21 VAL A 53 -11.584 -18.563 5.758 1.00 34.45 H new ATOM 0 HG22 VAL A 53 -11.456 -16.866 5.237 1.00 34.45 H new ATOM 0 HG23 VAL A 53 -12.402 -18.025 4.273 1.00 34.45 H new ATOM 527 N PRO A 54 -10.726 -18.824 1.036 1.00 22.51 N ATOM 528 CA PRO A 54 -11.548 -19.395 -0.035 1.00 42.22 C ATOM 529 C PRO A 54 -12.766 -20.137 0.502 1.00 75.50 C ATOM 530 O PRO A 54 -13.777 -20.275 -0.188 1.00 73.20 O ATOM 531 CB PRO A 54 -10.594 -20.367 -0.734 1.00 75.14 C ATOM 532 CG PRO A 54 -9.597 -20.735 0.309 1.00 63.42 C ATOM 533 CD PRO A 54 -9.433 -19.517 1.174 1.00 14.51 C ATOM 0 HA PRO A 54 -11.952 -18.626 -0.693 1.00 42.22 H new ATOM 0 HB2 PRO A 54 -11.124 -21.245 -1.103 1.00 75.14 H new ATOM 0 HB3 PRO A 54 -10.113 -19.900 -1.594 1.00 75.14 H new ATOM 0 HG2 PRO A 54 -9.942 -21.586 0.896 1.00 63.42 H new ATOM 0 HG3 PRO A 54 -8.648 -21.023 -0.143 1.00 63.42 H new ATOM 0 HD2 PRO A 54 -9.229 -19.785 2.211 1.00 14.51 H new ATOM 0 HD3 PRO A 54 -8.605 -18.893 0.837 1.00 14.51 H new ATOM 541 N THR A 55 -12.665 -20.615 1.739 1.00 53.13 N ATOM 542 CA THR A 55 -13.759 -21.344 2.368 1.00 22.13 C ATOM 543 C THR A 55 -15.030 -20.503 2.407 1.00 21.51 C ATOM 544 O THR A 55 -16.129 -21.012 2.186 1.00 62.25 O ATOM 545 CB THR A 55 -13.396 -21.772 3.803 1.00 71.32 C ATOM 546 OG1 THR A 55 -13.257 -20.618 4.638 1.00 3.32 O ATOM 547 CG2 THR A 55 -12.104 -22.574 3.818 1.00 64.34 C ATOM 0 H THR A 55 -11.836 -20.510 2.325 1.00 53.13 H new ATOM 0 HA THR A 55 -13.934 -22.234 1.764 1.00 22.13 H new ATOM 0 HB THR A 55 -14.200 -22.401 4.185 1.00 71.32 H new ATOM 0 HG1 THR A 55 -13.028 -20.899 5.549 1.00 3.32 H new ATOM 0 HG21 THR A 55 -11.868 -22.865 4.842 1.00 64.34 H new ATOM 0 HG22 THR A 55 -12.223 -23.467 3.205 1.00 64.34 H new ATOM 0 HG23 THR A 55 -11.293 -21.965 3.418 1.00 64.34 H new ATOM 555 N ARG A 56 -14.873 -19.214 2.689 1.00 23.32 N ATOM 556 CA ARG A 56 -16.009 -18.303 2.757 1.00 22.13 C ATOM 557 C ARG A 56 -15.852 -17.163 1.756 1.00 43.50 C ATOM 558 O ARG A 56 -15.609 -16.017 2.137 1.00 41.41 O ATOM 559 CB ARG A 56 -16.153 -17.738 4.172 1.00 64.13 C ATOM 560 CG ARG A 56 -14.845 -17.239 4.764 1.00 22.42 C ATOM 561 CD ARG A 56 -15.078 -16.444 6.039 1.00 32.53 C ATOM 562 NE ARG A 56 -15.884 -15.250 5.800 1.00 43.00 N ATOM 563 CZ ARG A 56 -16.128 -14.330 6.727 1.00 62.31 C ATOM 564 NH1 ARG A 56 -15.631 -14.467 7.948 1.00 22.24 N ATOM 565 NH2 ARG A 56 -16.870 -13.271 6.432 1.00 11.45 N ATOM 0 H ARG A 56 -13.970 -18.777 2.874 1.00 23.32 H new ATOM 0 HA ARG A 56 -16.909 -18.864 2.504 1.00 22.13 H new ATOM 0 HB2 ARG A 56 -16.871 -16.918 4.155 1.00 64.13 H new ATOM 0 HB3 ARG A 56 -16.565 -18.510 4.822 1.00 64.13 H new ATOM 0 HG2 ARG A 56 -14.194 -18.087 4.976 1.00 22.42 H new ATOM 0 HG3 ARG A 56 -14.329 -16.615 4.034 1.00 22.42 H new ATOM 0 HD2 ARG A 56 -15.576 -17.076 6.774 1.00 32.53 H new ATOM 0 HD3 ARG A 56 -14.118 -16.154 6.466 1.00 32.53 H new ATOM 0 HE ARG A 56 -16.281 -15.115 4.870 1.00 43.00 H new ATOM 0 HH11 ARG A 56 -15.060 -15.280 8.178 1.00 22.24 H new ATOM 0 HH12 ARG A 56 -15.820 -13.759 8.658 1.00 22.24 H new ATOM 0 HH21 ARG A 56 -17.254 -13.163 5.493 1.00 11.45 H new ATOM 0 HH22 ARG A 56 -17.057 -12.565 7.144 1.00 11.45 H new ATOM 579 N LEU A 57 -15.991 -17.484 0.475 1.00 52.14 N ATOM 580 CA LEU A 57 -15.864 -16.487 -0.583 1.00 14.45 C ATOM 581 C LEU A 57 -17.166 -15.711 -0.758 1.00 2.51 C ATOM 582 O LEU A 57 -18.253 -16.284 -0.700 1.00 52.24 O ATOM 583 CB LEU A 57 -15.476 -17.158 -1.901 1.00 34.52 C ATOM 584 CG LEU A 57 -15.221 -16.222 -3.082 1.00 4.41 C ATOM 585 CD1 LEU A 57 -13.809 -15.659 -3.021 1.00 61.32 C ATOM 586 CD2 LEU A 57 -15.451 -16.948 -4.399 1.00 31.52 C ATOM 0 H LEU A 57 -16.192 -18.427 0.143 1.00 52.14 H new ATOM 0 HA LEU A 57 -15.080 -15.786 -0.296 1.00 14.45 H new ATOM 0 HB2 LEU A 57 -14.577 -17.751 -1.733 1.00 34.52 H new ATOM 0 HB3 LEU A 57 -16.269 -17.853 -2.179 1.00 34.52 H new ATOM 0 HG LEU A 57 -15.925 -15.392 -3.021 1.00 4.41 H new ATOM 0 HD11 LEU A 57 -13.645 -14.995 -3.870 1.00 61.32 H new ATOM 0 HD12 LEU A 57 -13.679 -15.101 -2.093 1.00 61.32 H new ATOM 0 HD13 LEU A 57 -13.089 -16.477 -3.056 1.00 61.32 H new ATOM 0 HD21 LEU A 57 -15.265 -16.265 -5.228 1.00 31.52 H new ATOM 0 HD22 LEU A 57 -14.772 -17.798 -4.469 1.00 31.52 H new ATOM 0 HD23 LEU A 57 -16.481 -17.301 -4.445 1.00 31.52 H new ATOM 598 N GLN A 58 -17.045 -14.405 -0.974 1.00 15.42 N ATOM 599 CA GLN A 58 -18.213 -13.551 -1.159 1.00 42.23 C ATOM 600 C GLN A 58 -17.989 -12.563 -2.300 1.00 32.13 C ATOM 601 O GLN A 58 -17.059 -11.758 -2.264 1.00 1.32 O ATOM 602 CB GLN A 58 -18.528 -12.794 0.132 1.00 22.02 C ATOM 603 CG GLN A 58 -20.000 -12.451 0.293 1.00 70.21 C ATOM 604 CD GLN A 58 -20.421 -12.351 1.746 1.00 44.52 C ATOM 605 OE1 GLN A 58 -21.104 -13.232 2.269 1.00 44.41 O ATOM 606 NE2 GLN A 58 -20.014 -11.273 2.407 1.00 61.11 N ATOM 0 H GLN A 58 -16.152 -13.916 -1.025 1.00 15.42 H new ATOM 0 HA GLN A 58 -19.060 -14.187 -1.414 1.00 42.23 H new ATOM 0 HB2 GLN A 58 -18.209 -13.395 0.983 1.00 22.02 H new ATOM 0 HB3 GLN A 58 -17.944 -11.874 0.155 1.00 22.02 H new ATOM 0 HG2 GLN A 58 -20.205 -11.504 -0.207 1.00 70.21 H new ATOM 0 HG3 GLN A 58 -20.603 -13.211 -0.204 1.00 70.21 H new ATOM 0 HE21 GLN A 58 -19.449 -10.568 1.934 1.00 61.11 H new ATOM 0 HE22 GLN A 58 -20.266 -11.151 3.388 1.00 61.11 H new ATOM 615 N VAL A 59 -18.848 -12.631 -3.312 1.00 13.02 N ATOM 616 CA VAL A 59 -18.745 -11.742 -4.463 1.00 71.31 C ATOM 617 C VAL A 59 -18.901 -10.284 -4.047 1.00 51.12 C ATOM 618 O VAL A 59 -19.707 -9.958 -3.177 1.00 31.44 O ATOM 619 CB VAL A 59 -19.806 -12.077 -5.528 1.00 35.43 C ATOM 620 CG1 VAL A 59 -19.697 -13.534 -5.952 1.00 25.14 C ATOM 621 CG2 VAL A 59 -21.201 -11.770 -5.004 1.00 53.32 C ATOM 0 H VAL A 59 -19.623 -13.293 -3.358 1.00 13.02 H new ATOM 0 HA VAL A 59 -17.753 -11.891 -4.890 1.00 71.31 H new ATOM 0 HB VAL A 59 -19.625 -11.454 -6.404 1.00 35.43 H new ATOM 0 HG11 VAL A 59 -20.455 -13.752 -6.705 1.00 25.14 H new ATOM 0 HG12 VAL A 59 -18.707 -13.718 -6.370 1.00 25.14 H new ATOM 0 HG13 VAL A 59 -19.851 -14.178 -5.086 1.00 25.14 H new ATOM 0 HG21 VAL A 59 -21.939 -12.012 -5.769 1.00 53.32 H new ATOM 0 HG22 VAL A 59 -21.394 -12.366 -4.112 1.00 53.32 H new ATOM 0 HG23 VAL A 59 -21.271 -10.711 -4.755 1.00 53.32 H new ATOM 631 N GLY A 60 -18.124 -9.408 -4.677 1.00 25.12 N ATOM 632 CA GLY A 60 -18.191 -7.994 -4.359 1.00 3.30 C ATOM 633 C GLY A 60 -17.298 -7.618 -3.193 1.00 64.41 C ATOM 634 O GLY A 60 -17.722 -6.907 -2.283 1.00 23.12 O ATOM 0 H GLY A 60 -17.449 -9.653 -5.402 1.00 25.12 H new ATOM 0 HA2 GLY A 60 -17.902 -7.414 -5.235 1.00 3.30 H new ATOM 0 HA3 GLY A 60 -19.221 -7.726 -4.125 1.00 3.30 H new ATOM 638 N GLN A 61 -16.059 -8.099 -3.220 1.00 43.12 N ATOM 639 CA GLN A 61 -15.105 -7.811 -2.156 1.00 22.05 C ATOM 640 C GLN A 61 -13.767 -7.357 -2.731 1.00 34.10 C ATOM 641 O GLN A 61 -13.264 -7.938 -3.693 1.00 15.11 O ATOM 642 CB GLN A 61 -14.902 -9.046 -1.276 1.00 13.12 C ATOM 643 CG GLN A 61 -13.925 -8.825 -0.132 1.00 53.34 C ATOM 644 CD GLN A 61 -14.070 -9.859 0.967 1.00 43.31 C ATOM 645 OE1 GLN A 61 -14.099 -9.523 2.151 1.00 4.41 O ATOM 646 NE2 GLN A 61 -14.162 -11.126 0.580 1.00 44.40 N ATOM 0 H GLN A 61 -15.693 -8.690 -3.967 1.00 43.12 H new ATOM 0 HA GLN A 61 -15.511 -7.003 -1.548 1.00 22.05 H new ATOM 0 HB2 GLN A 61 -15.865 -9.352 -0.866 1.00 13.12 H new ATOM 0 HB3 GLN A 61 -14.543 -9.868 -1.895 1.00 13.12 H new ATOM 0 HG2 GLN A 61 -12.906 -8.852 -0.519 1.00 53.34 H new ATOM 0 HG3 GLN A 61 -14.081 -7.831 0.287 1.00 53.34 H new ATOM 0 HE21 GLN A 61 -14.133 -11.359 -0.413 1.00 44.40 H new ATOM 0 HE22 GLN A 61 -14.261 -11.866 1.275 1.00 44.40 H new ATOM 655 N VAL A 62 -13.196 -6.315 -2.136 1.00 2.11 N ATOM 656 CA VAL A 62 -11.916 -5.783 -2.589 1.00 20.22 C ATOM 657 C VAL A 62 -10.752 -6.531 -1.948 1.00 14.13 C ATOM 658 O VAL A 62 -10.873 -7.053 -0.839 1.00 64.31 O ATOM 659 CB VAL A 62 -11.787 -4.282 -2.268 1.00 24.31 C ATOM 660 CG1 VAL A 62 -11.710 -4.062 -0.765 1.00 23.12 C ATOM 661 CG2 VAL A 62 -10.570 -3.692 -2.964 1.00 41.15 C ATOM 0 H VAL A 62 -13.599 -5.822 -1.339 1.00 2.11 H new ATOM 0 HA VAL A 62 -11.881 -5.920 -3.670 1.00 20.22 H new ATOM 0 HB VAL A 62 -12.674 -3.771 -2.641 1.00 24.31 H new ATOM 0 HG11 VAL A 62 -11.619 -2.996 -0.558 1.00 23.12 H new ATOM 0 HG12 VAL A 62 -12.614 -4.448 -0.294 1.00 23.12 H new ATOM 0 HG13 VAL A 62 -10.841 -4.585 -0.365 1.00 23.12 H new ATOM 0 HG21 VAL A 62 -10.494 -2.631 -2.727 1.00 41.15 H new ATOM 0 HG22 VAL A 62 -9.671 -4.206 -2.623 1.00 41.15 H new ATOM 0 HG23 VAL A 62 -10.672 -3.816 -4.042 1.00 41.15 H new ATOM 671 N ILE A 63 -9.627 -6.578 -2.652 1.00 5.42 N ATOM 672 CA ILE A 63 -8.440 -7.260 -2.150 1.00 72.13 C ATOM 673 C ILE A 63 -7.166 -6.582 -2.642 1.00 54.44 C ATOM 674 O ILE A 63 -7.220 -5.568 -3.337 1.00 42.14 O ATOM 675 CB ILE A 63 -8.419 -8.739 -2.578 1.00 63.42 C ATOM 676 CG1 ILE A 63 -8.338 -8.851 -4.102 1.00 55.01 C ATOM 677 CG2 ILE A 63 -9.651 -9.461 -2.053 1.00 50.30 C ATOM 678 CD1 ILE A 63 -6.923 -8.951 -4.627 1.00 13.10 C ATOM 0 H ILE A 63 -9.512 -6.152 -3.572 1.00 5.42 H new ATOM 0 HA ILE A 63 -8.480 -7.205 -1.062 1.00 72.13 H new ATOM 0 HB ILE A 63 -7.535 -9.212 -2.150 1.00 63.42 H new ATOM 0 HG12 ILE A 63 -8.899 -9.728 -4.424 1.00 55.01 H new ATOM 0 HG13 ILE A 63 -8.822 -7.982 -4.548 1.00 55.01 H new ATOM 0 HG21 ILE A 63 -9.621 -10.505 -2.364 1.00 50.30 H new ATOM 0 HG22 ILE A 63 -9.668 -9.407 -0.964 1.00 50.30 H new ATOM 0 HG23 ILE A 63 -10.548 -8.989 -2.454 1.00 50.30 H new ATOM 0 HD11 ILE A 63 -6.943 -9.027 -5.714 1.00 13.10 H new ATOM 0 HD12 ILE A 63 -6.363 -8.062 -4.336 1.00 13.10 H new ATOM 0 HD13 ILE A 63 -6.442 -9.836 -4.210 1.00 13.10 H new ATOM 690 N ASN A 64 -6.021 -7.150 -2.278 1.00 53.51 N ATOM 691 CA ASN A 64 -4.733 -6.600 -2.684 1.00 24.23 C ATOM 692 C ASN A 64 -4.044 -7.515 -3.692 1.00 33.11 C ATOM 693 O ASN A 64 -4.046 -8.737 -3.540 1.00 43.20 O ATOM 694 CB ASN A 64 -3.833 -6.400 -1.462 1.00 61.14 C ATOM 695 CG ASN A 64 -3.972 -5.014 -0.863 1.00 22.11 C ATOM 696 OD1 ASN A 64 -3.264 -4.084 -1.251 1.00 35.12 O ATOM 697 ND2 ASN A 64 -4.887 -4.870 0.089 1.00 63.22 N ATOM 0 H ASN A 64 -5.959 -7.990 -1.703 1.00 53.51 H new ATOM 0 HA ASN A 64 -4.911 -5.635 -3.158 1.00 24.23 H new ATOM 0 HB2 ASN A 64 -4.080 -7.146 -0.706 1.00 61.14 H new ATOM 0 HB3 ASN A 64 -2.794 -6.567 -1.748 1.00 61.14 H new ATOM 0 HD21 ASN A 64 -5.025 -3.961 0.530 1.00 63.22 H new ATOM 0 HD22 ASN A 64 -5.451 -5.669 0.379 1.00 63.22 H new ATOM 704 N VAL A 65 -3.456 -6.915 -4.722 1.00 21.21 N ATOM 705 CA VAL A 65 -2.762 -7.675 -5.755 1.00 21.12 C ATOM 706 C VAL A 65 -1.398 -7.068 -6.061 1.00 5.42 C ATOM 707 O VAL A 65 -1.153 -5.882 -5.835 1.00 32.35 O ATOM 708 CB VAL A 65 -3.586 -7.739 -7.054 1.00 54.22 C ATOM 709 CG1 VAL A 65 -4.705 -8.761 -6.927 1.00 75.21 C ATOM 710 CG2 VAL A 65 -4.144 -6.366 -7.399 1.00 1.02 C ATOM 0 H VAL A 65 -3.446 -5.905 -4.863 1.00 21.21 H new ATOM 0 HA VAL A 65 -2.628 -8.685 -5.368 1.00 21.12 H new ATOM 0 HB VAL A 65 -2.929 -8.054 -7.865 1.00 54.22 H new ATOM 0 HG11 VAL A 65 -5.276 -8.792 -7.855 1.00 75.21 H new ATOM 0 HG12 VAL A 65 -4.279 -9.745 -6.730 1.00 75.21 H new ATOM 0 HG13 VAL A 65 -5.363 -8.480 -6.105 1.00 75.21 H new ATOM 0 HG21 VAL A 65 -4.724 -6.430 -8.320 1.00 1.02 H new ATOM 0 HG22 VAL A 65 -4.786 -6.020 -6.589 1.00 1.02 H new ATOM 0 HG23 VAL A 65 -3.322 -5.663 -7.536 1.00 1.02 H new ATOM 720 N PRO A 66 -0.485 -7.897 -6.589 1.00 33.34 N ATOM 721 CA PRO A 66 0.871 -7.464 -6.938 1.00 54.24 C ATOM 722 C PRO A 66 0.887 -6.524 -8.139 1.00 60.12 C ATOM 723 O PRO A 66 0.854 -6.967 -9.288 1.00 33.13 O ATOM 724 CB PRO A 66 1.586 -8.774 -7.275 1.00 62.41 C ATOM 725 CG PRO A 66 0.499 -9.702 -7.698 1.00 5.34 C ATOM 726 CD PRO A 66 -0.708 -9.323 -6.885 1.00 4.50 C ATOM 0 HA PRO A 66 1.340 -6.902 -6.130 1.00 54.24 H new ATOM 0 HB2 PRO A 66 2.317 -8.632 -8.071 1.00 62.41 H new ATOM 0 HB3 PRO A 66 2.126 -9.164 -6.412 1.00 62.41 H new ATOM 0 HG2 PRO A 66 0.297 -9.606 -8.765 1.00 5.34 H new ATOM 0 HG3 PRO A 66 0.780 -10.740 -7.519 1.00 5.34 H new ATOM 0 HD2 PRO A 66 -1.632 -9.478 -7.441 1.00 4.50 H new ATOM 0 HD3 PRO A 66 -0.781 -9.916 -5.973 1.00 4.50 H new ATOM 734 N CYS A 67 0.939 -5.225 -7.867 1.00 1.50 N ATOM 735 CA CYS A 67 0.960 -4.221 -8.925 1.00 21.43 C ATOM 736 C CYS A 67 2.171 -4.415 -9.834 1.00 15.44 C ATOM 737 O CYS A 67 3.261 -4.745 -9.369 1.00 24.44 O ATOM 738 CB CYS A 67 0.980 -2.815 -8.322 1.00 62.23 C ATOM 739 SG CYS A 67 0.192 -1.548 -9.367 1.00 1.43 S ATOM 0 H CYS A 67 0.967 -4.842 -6.922 1.00 1.50 H new ATOM 0 HA CYS A 67 0.056 -4.339 -9.523 1.00 21.43 H new ATOM 0 HB2 CYS A 67 0.477 -2.838 -7.356 1.00 62.23 H new ATOM 0 HB3 CYS A 67 2.014 -2.526 -8.136 1.00 62.23 H new