USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 1 CYS N :NH3+ -140:sc= 0.623 (180deg=0.127) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.242 X(o=-0.24,f=-0.41) USER MOD Single : A 18 ASN : amide:sc= -1.4 K(o=-1.4,f=-3.8!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.157 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.968 -0.147 9.715 1.00 5.33 N ATOM 2 CA CYS A 1 2.635 0.079 8.313 1.00 0.14 C ATOM 3 C CYS A 1 3.844 -0.181 7.419 1.00 41.13 C ATOM 4 O CYS A 1 4.987 -0.140 7.873 1.00 33.22 O ATOM 5 CB CYS A 1 2.136 1.510 8.111 1.00 43.42 C ATOM 6 SG CYS A 1 3.111 2.770 8.994 1.00 44.43 S ATOM 0 H1 CYS A 1 2.174 -0.623 10.188 1.00 5.33 H new ATOM 0 H2 CYS A 1 3.817 -0.744 9.778 1.00 5.33 H new ATOM 0 H3 CYS A 1 3.151 0.765 10.180 1.00 5.33 H new ATOM 0 HA CYS A 1 1.843 -0.617 8.036 1.00 0.14 H new ATOM 0 HB2 CYS A 1 2.146 1.740 7.045 1.00 43.42 H new ATOM 0 HB3 CYS A 1 1.099 1.572 8.441 1.00 43.42 H new ATOM 13 N LYS A 2 3.583 -0.448 6.144 1.00 74.13 N ATOM 14 CA LYS A 2 4.646 -0.714 5.184 1.00 64.11 C ATOM 15 C LYS A 2 5.497 0.532 4.955 1.00 40.13 C ATOM 16 O LYS A 2 5.392 1.511 5.695 1.00 62.40 O ATOM 17 CB LYS A 2 4.055 -1.191 3.855 1.00 42.41 C ATOM 18 CG LYS A 2 3.045 -2.314 4.007 1.00 54.30 C ATOM 19 CD LYS A 2 3.628 -3.488 4.777 1.00 54.14 C ATOM 20 CE LYS A 2 3.034 -3.589 6.174 1.00 73.34 C ATOM 21 NZ LYS A 2 4.074 -3.869 7.200 1.00 30.05 N ATOM 0 H LYS A 2 2.642 -0.486 5.752 1.00 74.13 H new ATOM 0 HA LYS A 2 5.283 -1.498 5.594 1.00 64.11 H new ATOM 0 HB2 LYS A 2 3.576 -0.348 3.357 1.00 42.41 H new ATOM 0 HB3 LYS A 2 4.864 -1.527 3.207 1.00 42.41 H new ATOM 0 HG2 LYS A 2 2.161 -1.942 4.524 1.00 54.30 H new ATOM 0 HG3 LYS A 2 2.721 -2.649 3.022 1.00 54.30 H new ATOM 0 HD2 LYS A 2 3.438 -4.412 4.232 1.00 54.14 H new ATOM 0 HD3 LYS A 2 4.710 -3.377 4.848 1.00 54.14 H new ATOM 0 HE2 LYS A 2 2.523 -2.658 6.420 1.00 73.34 H new ATOM 0 HE3 LYS A 2 2.283 -4.379 6.193 1.00 73.34 H new ATOM 0 HZ1 LYS A 2 3.629 -3.930 8.138 1.00 30.05 H new ATOM 0 HZ2 LYS A 2 4.544 -4.770 6.980 1.00 30.05 H new ATOM 0 HZ3 LYS A 2 4.777 -3.103 7.200 1.00 30.05 H new ATOM 35 N SER A 3 6.336 0.489 3.926 1.00 4.21 N ATOM 36 CA SER A 3 7.206 1.614 3.602 1.00 43.31 C ATOM 37 C SER A 3 7.080 1.992 2.129 1.00 33.22 C ATOM 38 O SER A 3 7.949 2.662 1.572 1.00 54.05 O ATOM 39 CB SER A 3 8.661 1.272 3.929 1.00 0.02 C ATOM 40 OG SER A 3 9.034 1.791 5.194 1.00 35.35 O ATOM 0 H SER A 3 6.432 -0.312 3.302 1.00 4.21 H new ATOM 0 HA SER A 3 6.896 2.467 4.206 1.00 43.31 H new ATOM 0 HB2 SER A 3 8.794 0.190 3.922 1.00 0.02 H new ATOM 0 HB3 SER A 3 9.316 1.678 3.158 1.00 0.02 H new ATOM 0 HG SER A 3 9.967 1.558 5.381 1.00 35.35 H new ATOM 46 N GLY A 4 5.990 1.556 1.504 1.00 73.40 N ATOM 47 CA GLY A 4 5.769 1.857 0.102 1.00 62.30 C ATOM 48 C GLY A 4 6.436 0.855 -0.819 1.00 72.33 C ATOM 49 O GLY A 4 7.390 0.184 -0.430 1.00 3.04 O ATOM 0 H GLY A 4 5.257 1.000 1.944 1.00 73.40 H new ATOM 0 HA2 GLY A 4 4.698 1.873 -0.098 1.00 62.30 H new ATOM 0 HA3 GLY A 4 6.149 2.855 -0.116 1.00 62.30 H new ATOM 53 N GLY A 5 5.930 0.750 -2.044 1.00 42.25 N ATOM 54 CA GLY A 5 6.493 -0.181 -3.003 1.00 5.25 C ATOM 55 C GLY A 5 6.608 -1.587 -2.448 1.00 33.02 C ATOM 56 O GLY A 5 7.461 -2.364 -2.876 1.00 73.10 O ATOM 0 H GLY A 5 5.139 1.294 -2.389 1.00 42.25 H new ATOM 0 HA2 GLY A 5 5.871 -0.197 -3.898 1.00 5.25 H new ATOM 0 HA3 GLY A 5 7.480 0.168 -3.307 1.00 5.25 H new ATOM 60 N ALA A 6 5.747 -1.914 -1.490 1.00 75.22 N ATOM 61 CA ALA A 6 5.753 -3.237 -0.875 1.00 42.34 C ATOM 62 C ALA A 6 4.466 -3.993 -1.186 1.00 62.31 C ATOM 63 O ALA A 6 3.433 -3.388 -1.471 1.00 41.22 O ATOM 64 CB ALA A 6 5.949 -3.118 0.628 1.00 55.41 C ATOM 0 H ALA A 6 5.036 -1.281 -1.123 1.00 75.22 H new ATOM 0 HA ALA A 6 6.585 -3.803 -1.295 1.00 42.34 H new ATOM 0 HB1 ALA A 6 5.951 -4.112 1.074 1.00 55.41 H new ATOM 0 HB2 ALA A 6 6.900 -2.626 0.833 1.00 55.41 H new ATOM 0 HB3 ALA A 6 5.137 -2.530 1.055 1.00 55.41 H new ATOM 70 N TRP A 7 4.537 -5.318 -1.129 1.00 53.03 N ATOM 71 CA TRP A 7 3.376 -6.158 -1.405 1.00 43.21 C ATOM 72 C TRP A 7 2.389 -6.121 -0.243 1.00 24.43 C ATOM 73 O TRP A 7 2.772 -6.295 0.914 1.00 11.52 O ATOM 74 CB TRP A 7 3.815 -7.598 -1.674 1.00 52.53 C ATOM 75 CG TRP A 7 3.040 -8.259 -2.774 1.00 3.11 C ATOM 76 CD1 TRP A 7 3.468 -8.498 -4.048 1.00 23.11 C ATOM 77 CD2 TRP A 7 1.703 -8.765 -2.696 1.00 63.15 C ATOM 78 NE1 TRP A 7 2.478 -9.121 -4.769 1.00 13.35 N ATOM 79 CE2 TRP A 7 1.385 -9.297 -3.961 1.00 11.22 C ATOM 80 CE3 TRP A 7 0.744 -8.821 -1.682 1.00 10.35 C ATOM 81 CZ2 TRP A 7 0.149 -9.876 -4.235 1.00 4.11 C ATOM 82 CZ3 TRP A 7 -0.482 -9.396 -1.955 1.00 54.10 C ATOM 83 CH2 TRP A 7 -0.771 -9.918 -3.223 1.00 64.02 C ATOM 0 H TRP A 7 5.385 -5.834 -0.894 1.00 53.03 H new ATOM 0 HA TRP A 7 2.878 -5.767 -2.292 1.00 43.21 H new ATOM 0 HB2 TRP A 7 4.874 -7.606 -1.930 1.00 52.53 H new ATOM 0 HB3 TRP A 7 3.704 -8.181 -0.760 1.00 52.53 H new ATOM 0 HD1 TRP A 7 4.442 -8.236 -4.433 1.00 23.11 H new ATOM 0 HE1 TRP A 7 2.546 -9.406 -5.746 1.00 13.35 H new ATOM 0 HE3 TRP A 7 0.957 -8.422 -0.701 1.00 10.35 H new ATOM 0 HZ2 TRP A 7 -0.076 -10.278 -5.212 1.00 4.11 H new ATOM 0 HZ3 TRP A 7 -1.231 -9.444 -1.178 1.00 54.10 H new ATOM 0 HH2 TRP A 7 -1.739 -10.362 -3.405 1.00 64.02 H new ATOM 94 N CYS A 8 1.119 -5.896 -0.558 1.00 31.31 N ATOM 95 CA CYS A 8 0.077 -5.838 0.459 1.00 15.34 C ATOM 96 C CYS A 8 -1.084 -6.764 0.105 1.00 43.33 C ATOM 97 O CYS A 8 -1.231 -7.840 0.680 1.00 71.41 O ATOM 98 CB CYS A 8 -0.431 -4.404 0.618 1.00 13.30 C ATOM 99 SG CYS A 8 0.139 -3.265 -0.684 1.00 64.22 S ATOM 0 H CYS A 8 0.786 -5.751 -1.511 1.00 31.31 H new ATOM 0 HA CYS A 8 0.509 -6.171 1.403 1.00 15.34 H new ATOM 0 HB2 CYS A 8 -1.521 -4.415 0.625 1.00 13.30 H new ATOM 0 HB3 CYS A 8 -0.110 -4.021 1.587 1.00 13.30 H new ATOM 104 N GLY A 9 -1.905 -6.334 -0.849 1.00 13.25 N ATOM 105 CA GLY A 9 -3.042 -7.135 -1.265 1.00 21.44 C ATOM 106 C GLY A 9 -4.258 -6.915 -0.388 1.00 33.22 C ATOM 107 O GLY A 9 -5.284 -6.415 -0.851 1.00 33.23 O ATOM 0 H GLY A 9 -1.803 -5.446 -1.341 1.00 13.25 H new ATOM 0 HA2 GLY A 9 -3.294 -6.894 -2.298 1.00 21.44 H new ATOM 0 HA3 GLY A 9 -2.767 -8.190 -1.242 1.00 21.44 H new ATOM 111 N PHE A 10 -4.146 -7.291 0.882 1.00 43.03 N ATOM 112 CA PHE A 10 -5.247 -7.135 1.825 1.00 4.20 C ATOM 113 C PHE A 10 -5.619 -5.664 1.988 1.00 4.40 C ATOM 114 O PHE A 10 -6.796 -5.316 2.087 1.00 72.54 O ATOM 115 CB PHE A 10 -4.871 -7.731 3.183 1.00 52.41 C ATOM 116 CG PHE A 10 -3.700 -7.052 3.833 1.00 62.51 C ATOM 117 CD1 PHE A 10 -2.405 -7.460 3.556 1.00 71.43 C ATOM 118 CD2 PHE A 10 -3.893 -6.004 4.719 1.00 20.31 C ATOM 119 CE1 PHE A 10 -1.324 -6.838 4.153 1.00 75.34 C ATOM 120 CE2 PHE A 10 -2.816 -5.378 5.319 1.00 72.13 C ATOM 121 CZ PHE A 10 -1.531 -5.795 5.034 1.00 40.21 C ATOM 0 H PHE A 10 -3.304 -7.706 1.281 1.00 43.03 H new ATOM 0 HA PHE A 10 -6.111 -7.668 1.428 1.00 4.20 H new ATOM 0 HB2 PHE A 10 -5.732 -7.669 3.849 1.00 52.41 H new ATOM 0 HB3 PHE A 10 -4.642 -8.789 3.055 1.00 52.41 H new ATOM 0 HD1 PHE A 10 -2.238 -8.274 2.866 1.00 71.43 H new ATOM 0 HD2 PHE A 10 -4.896 -5.672 4.943 1.00 20.31 H new ATOM 0 HE1 PHE A 10 -0.320 -7.167 3.931 1.00 75.34 H new ATOM 0 HE2 PHE A 10 -2.980 -4.564 6.010 1.00 72.13 H new ATOM 0 HZ PHE A 10 -0.688 -5.306 5.500 1.00 40.21 H new ATOM 131 N ASP A 11 -4.607 -4.804 2.016 1.00 12.11 N ATOM 132 CA ASP A 11 -4.826 -3.370 2.167 1.00 23.23 C ATOM 133 C ASP A 11 -4.396 -2.620 0.910 1.00 1.13 C ATOM 134 O ASP A 11 -3.340 -1.989 0.865 1.00 42.42 O ATOM 135 CB ASP A 11 -4.058 -2.839 3.379 1.00 33.11 C ATOM 136 CG ASP A 11 -4.873 -2.910 4.656 1.00 11.11 C ATOM 137 OD1 ASP A 11 -5.963 -3.518 4.631 1.00 21.52 O ATOM 138 OD2 ASP A 11 -4.422 -2.355 5.679 1.00 14.53 O ATOM 0 H ASP A 11 -3.627 -5.075 1.936 1.00 12.11 H new ATOM 0 HA ASP A 11 -5.892 -3.205 2.321 1.00 23.23 H new ATOM 0 HB2 ASP A 11 -3.140 -3.414 3.504 1.00 33.11 H new ATOM 0 HB3 ASP A 11 -3.764 -1.805 3.195 1.00 33.11 H new ATOM 143 N PRO A 12 -5.232 -2.690 -0.136 1.00 11.22 N ATOM 144 CA PRO A 12 -4.960 -2.024 -1.413 1.00 63.24 C ATOM 145 C PRO A 12 -5.061 -0.506 -1.309 1.00 73.03 C ATOM 146 O PRO A 12 -4.768 0.213 -2.265 1.00 51.53 O ATOM 147 CB PRO A 12 -6.050 -2.571 -2.338 1.00 52.44 C ATOM 148 CG PRO A 12 -7.162 -2.959 -1.424 1.00 64.32 C ATOM 149 CD PRO A 12 -6.509 -3.425 -0.153 1.00 42.11 C ATOM 0 HA PRO A 12 -3.947 -2.217 -1.765 1.00 63.24 H new ATOM 0 HB2 PRO A 12 -6.373 -1.819 -3.058 1.00 52.44 H new ATOM 0 HB3 PRO A 12 -5.691 -3.426 -2.910 1.00 52.44 H new ATOM 0 HG2 PRO A 12 -7.825 -2.115 -1.235 1.00 64.32 H new ATOM 0 HG3 PRO A 12 -7.770 -3.750 -1.863 1.00 64.32 H new ATOM 0 HD2 PRO A 12 -7.118 -3.192 0.720 1.00 42.11 H new ATOM 0 HD3 PRO A 12 -6.352 -4.504 -0.154 1.00 42.11 H new ATOM 157 N HIS A 13 -5.479 -0.024 -0.143 1.00 15.13 N ATOM 158 CA HIS A 13 -5.618 1.409 0.087 1.00 13.42 C ATOM 159 C HIS A 13 -5.257 1.767 1.526 1.00 53.14 C ATOM 160 O HIS A 13 -5.692 2.792 2.049 1.00 42.23 O ATOM 161 CB HIS A 13 -7.046 1.860 -0.220 1.00 32.12 C ATOM 162 CG HIS A 13 -8.096 0.989 0.398 1.00 32.44 C ATOM 163 ND1 HIS A 13 -8.342 0.954 1.755 1.00 74.15 N ATOM 164 CD2 HIS A 13 -8.965 0.116 -0.163 1.00 23.20 C ATOM 165 CE1 HIS A 13 -9.317 0.098 2.001 1.00 73.40 C ATOM 166 NE2 HIS A 13 -9.713 -0.425 0.853 1.00 10.44 N ATOM 0 H HIS A 13 -5.727 -0.605 0.657 1.00 15.13 H new ATOM 0 HA HIS A 13 -4.930 1.927 -0.581 1.00 13.42 H new ATOM 0 HB2 HIS A 13 -7.179 2.882 0.134 1.00 32.12 H new ATOM 0 HB3 HIS A 13 -7.189 1.876 -1.301 1.00 32.12 H new ATOM 0 HD2 HIS A 13 -9.053 -0.113 -1.215 1.00 23.20 H new ATOM 0 HE1 HIS A 13 -9.722 -0.135 2.975 1.00 73.40 H new ATOM 0 HE2 HIS A 13 -10.453 -1.117 0.741 1.00 10.44 H new ATOM 175 N GLY A 14 -4.459 0.914 2.160 1.00 34.22 N ATOM 176 CA GLY A 14 -4.055 1.157 3.533 1.00 43.11 C ATOM 177 C GLY A 14 -2.647 1.709 3.633 1.00 44.41 C ATOM 178 O GLY A 14 -2.441 2.922 3.571 1.00 33.12 O ATOM 0 H GLY A 14 -4.085 0.059 1.748 1.00 34.22 H new ATOM 0 HA2 GLY A 14 -4.751 1.858 3.995 1.00 43.11 H new ATOM 0 HA3 GLY A 14 -4.118 0.227 4.097 1.00 43.11 H new ATOM 182 N CYS A 15 -1.673 0.819 3.790 1.00 10.23 N ATOM 183 CA CYS A 15 -0.277 1.223 3.901 1.00 13.43 C ATOM 184 C CYS A 15 -0.110 2.321 4.948 1.00 33.03 C ATOM 185 O CYS A 15 -1.045 2.641 5.683 1.00 54.10 O ATOM 186 CB CYS A 15 0.244 1.710 2.549 1.00 65.52 C ATOM 187 SG CYS A 15 1.528 0.642 1.818 1.00 61.23 S ATOM 0 H CYS A 15 -1.825 -0.188 3.843 1.00 10.23 H new ATOM 0 HA CYS A 15 0.302 0.355 4.215 1.00 13.43 H new ATOM 0 HB2 CYS A 15 -0.592 1.782 1.854 1.00 65.52 H new ATOM 0 HB3 CYS A 15 0.647 2.716 2.668 1.00 65.52 H new ATOM 192 N CYS A 16 1.086 2.896 5.010 1.00 63.34 N ATOM 193 CA CYS A 16 1.377 3.958 5.965 1.00 33.42 C ATOM 194 C CYS A 16 0.805 5.289 5.488 1.00 12.10 C ATOM 195 O CYS A 16 -0.056 5.877 6.142 1.00 35.12 O ATOM 196 CB CYS A 16 2.888 4.085 6.173 1.00 55.25 C ATOM 197 SG CYS A 16 3.377 4.381 7.903 1.00 42.52 S ATOM 0 H CYS A 16 1.871 2.644 4.409 1.00 63.34 H new ATOM 0 HA CYS A 16 0.907 3.699 6.914 1.00 33.42 H new ATOM 0 HB2 CYS A 16 3.371 3.173 5.821 1.00 55.25 H new ATOM 0 HB3 CYS A 16 3.262 4.902 5.556 1.00 55.25 H new ATOM 202 N GLY A 17 1.290 5.761 4.343 1.00 55.30 N ATOM 203 CA GLY A 17 0.815 7.019 3.799 1.00 12.13 C ATOM 204 C GLY A 17 -0.380 6.841 2.883 1.00 13.23 C ATOM 205 O GLY A 17 -1.143 5.887 3.027 1.00 22.41 O ATOM 0 H GLY A 17 2.003 5.294 3.783 1.00 55.30 H new ATOM 0 HA2 GLY A 17 0.545 7.686 4.618 1.00 12.13 H new ATOM 0 HA3 GLY A 17 1.623 7.501 3.248 1.00 12.13 H new ATOM 209 N ASN A 18 -0.544 7.764 1.941 1.00 14.24 N ATOM 210 CA ASN A 18 -1.657 7.705 1.001 1.00 42.14 C ATOM 211 C ASN A 18 -1.283 6.891 -0.234 1.00 75.32 C ATOM 212 O ASN A 18 -1.539 7.304 -1.366 1.00 10.12 O ATOM 213 CB ASN A 18 -2.076 9.117 0.586 1.00 42.04 C ATOM 214 CG ASN A 18 -0.967 9.862 -0.131 1.00 42.23 C ATOM 215 OD1 ASN A 18 -0.856 9.803 -1.356 1.00 5.21 O ATOM 216 ND2 ASN A 18 -0.140 10.567 0.631 1.00 44.55 N ATOM 0 H ASN A 18 0.079 8.561 1.808 1.00 14.24 H new ATOM 0 HA ASN A 18 -2.494 7.215 1.498 1.00 42.14 H new ATOM 0 HB2 ASN A 18 -2.949 9.058 -0.064 1.00 42.04 H new ATOM 0 HB3 ASN A 18 -2.375 9.679 1.471 1.00 42.04 H new ATOM 0 HD21 ASN A 18 0.626 11.089 0.205 1.00 44.55 H new ATOM 0 HD22 ASN A 18 -0.270 10.587 1.642 1.00 44.55 H new ATOM 223 N CYS A 19 -0.677 5.729 -0.008 1.00 43.22 N ATOM 224 CA CYS A 19 -0.267 4.856 -1.101 1.00 71.42 C ATOM 225 C CYS A 19 -1.170 3.628 -1.183 1.00 61.04 C ATOM 226 O CYS A 19 -1.478 3.003 -0.169 1.00 72.34 O ATOM 227 CB CYS A 19 1.188 4.420 -0.916 1.00 53.31 C ATOM 228 SG CYS A 19 2.342 5.797 -0.611 1.00 62.43 S ATOM 0 H CYS A 19 -0.459 5.371 0.922 1.00 43.22 H new ATOM 0 HA CYS A 19 -0.356 5.415 -2.032 1.00 71.42 H new ATOM 0 HB2 CYS A 19 1.244 3.721 -0.081 1.00 53.31 H new ATOM 0 HB3 CYS A 19 1.511 3.880 -1.806 1.00 53.31 H new ATOM 233 N GLY A 20 -1.589 3.289 -2.398 1.00 61.54 N ATOM 234 CA GLY A 20 -2.452 2.137 -2.590 1.00 71.21 C ATOM 235 C GLY A 20 -1.807 1.066 -3.447 1.00 63.31 C ATOM 236 O GLY A 20 -0.934 1.357 -4.266 1.00 41.51 O ATOM 0 H GLY A 20 -1.347 3.791 -3.252 1.00 61.54 H new ATOM 0 HA2 GLY A 20 -2.710 1.714 -1.619 1.00 71.21 H new ATOM 0 HA3 GLY A 20 -3.384 2.458 -3.056 1.00 71.21 H new ATOM 240 N CYS A 21 -2.236 -0.177 -3.259 1.00 21.15 N ATOM 241 CA CYS A 21 -1.694 -1.297 -4.019 1.00 65.41 C ATOM 242 C CYS A 21 -2.461 -1.493 -5.323 1.00 54.22 C ATOM 243 O CYS A 21 -3.157 -2.493 -5.503 1.00 71.12 O ATOM 244 CB CYS A 21 -1.746 -2.579 -3.187 1.00 32.44 C ATOM 245 SG CYS A 21 -1.257 -2.356 -1.446 1.00 55.11 S ATOM 0 H CYS A 21 -2.958 -0.435 -2.586 1.00 21.15 H new ATOM 0 HA CYS A 21 -0.655 -1.070 -4.260 1.00 65.41 H new ATOM 0 HB2 CYS A 21 -2.759 -2.980 -3.220 1.00 32.44 H new ATOM 0 HB3 CYS A 21 -1.093 -3.323 -3.644 1.00 32.44 H new ATOM 250 N LEU A 22 -2.331 -0.530 -6.230 1.00 21.42 N ATOM 251 CA LEU A 22 -3.013 -0.596 -7.518 1.00 2.51 C ATOM 252 C LEU A 22 -2.766 -1.940 -8.197 1.00 13.22 C ATOM 253 O LEU A 22 -3.592 -2.414 -8.978 1.00 2.41 O ATOM 254 CB LEU A 22 -2.540 0.541 -8.426 1.00 30.32 C ATOM 255 CG LEU A 22 -1.186 0.338 -9.107 1.00 60.40 C ATOM 256 CD1 LEU A 22 -0.983 1.367 -10.208 1.00 3.41 C ATOM 257 CD2 LEU A 22 -0.059 0.414 -8.088 1.00 0.43 C ATOM 0 H LEU A 22 -1.760 0.305 -6.097 1.00 21.42 H new ATOM 0 HA LEU A 22 -4.083 -0.491 -7.341 1.00 2.51 H new ATOM 0 HB2 LEU A 22 -3.293 0.699 -9.199 1.00 30.32 H new ATOM 0 HB3 LEU A 22 -2.493 1.456 -7.835 1.00 30.32 H new ATOM 0 HG LEU A 22 -1.173 -0.654 -9.558 1.00 60.40 H new ATOM 0 HD11 LEU A 22 -0.014 1.207 -10.681 1.00 3.41 H new ATOM 0 HD12 LEU A 22 -1.772 1.264 -10.953 1.00 3.41 H new ATOM 0 HD13 LEU A 22 -1.017 2.369 -9.780 1.00 3.41 H new ATOM 0 HD21 LEU A 22 0.897 0.267 -8.591 1.00 0.43 H new ATOM 0 HD22 LEU A 22 -0.069 1.392 -7.606 1.00 0.43 H new ATOM 0 HD23 LEU A 22 -0.196 -0.363 -7.335 1.00 0.43 H new ATOM 269 N VAL A 23 -1.625 -2.550 -7.893 1.00 54.42 N ATOM 270 CA VAL A 23 -1.271 -3.841 -8.470 1.00 73.55 C ATOM 271 C VAL A 23 -0.442 -4.670 -7.496 1.00 73.22 C ATOM 272 O VAL A 23 0.366 -5.503 -7.905 1.00 51.03 O ATOM 273 CB VAL A 23 -0.483 -3.671 -9.783 1.00 3.12 C ATOM 274 CG1 VAL A 23 0.930 -3.184 -9.498 1.00 64.10 C ATOM 275 CG2 VAL A 23 -0.459 -4.977 -10.562 1.00 30.53 C ATOM 0 H VAL A 23 -0.930 -2.171 -7.250 1.00 54.42 H new ATOM 0 HA VAL A 23 -2.206 -4.361 -8.680 1.00 73.55 H new ATOM 0 HB VAL A 23 -0.984 -2.920 -10.393 1.00 3.12 H new ATOM 0 HG11 VAL A 23 1.472 -3.070 -10.437 1.00 64.10 H new ATOM 0 HG12 VAL A 23 0.887 -2.224 -8.984 1.00 64.10 H new ATOM 0 HG13 VAL A 23 1.445 -3.910 -8.868 1.00 64.10 H new ATOM 0 HG21 VAL A 23 0.102 -4.839 -11.487 1.00 30.53 H new ATOM 0 HG22 VAL A 23 0.018 -5.751 -9.960 1.00 30.53 H new ATOM 0 HG23 VAL A 23 -1.479 -5.279 -10.798 1.00 30.53 H new ATOM 285 N GLY A 24 -0.649 -4.437 -6.204 1.00 54.43 N ATOM 286 CA GLY A 24 0.086 -5.171 -5.190 1.00 62.02 C ATOM 287 C GLY A 24 1.090 -4.302 -4.460 1.00 2.25 C ATOM 288 O GLY A 24 1.304 -4.464 -3.258 1.00 50.34 O ATOM 0 H GLY A 24 -1.313 -3.753 -5.841 1.00 54.43 H new ATOM 0 HA2 GLY A 24 -0.616 -5.593 -4.471 1.00 62.02 H new ATOM 0 HA3 GLY A 24 0.606 -6.008 -5.657 1.00 62.02 H new ATOM 292 N PHE A 25 1.711 -3.378 -5.186 1.00 54.22 N ATOM 293 CA PHE A 25 2.701 -2.482 -4.600 1.00 42.14 C ATOM 294 C PHE A 25 2.072 -1.139 -4.241 1.00 40.40 C ATOM 295 O PHE A 25 1.406 -0.511 -5.065 1.00 61.34 O ATOM 296 CB PHE A 25 3.866 -2.270 -5.569 1.00 33.33 C ATOM 297 CG PHE A 25 4.353 -3.539 -6.207 1.00 35.55 C ATOM 298 CD1 PHE A 25 5.051 -4.479 -5.465 1.00 22.42 C ATOM 299 CD2 PHE A 25 4.113 -3.793 -7.548 1.00 34.10 C ATOM 300 CE1 PHE A 25 5.501 -5.649 -6.050 1.00 14.45 C ATOM 301 CE2 PHE A 25 4.560 -4.961 -8.137 1.00 32.34 C ATOM 302 CZ PHE A 25 5.256 -5.889 -7.386 1.00 61.31 C ATOM 0 H PHE A 25 1.546 -3.230 -6.182 1.00 54.22 H new ATOM 0 HA PHE A 25 3.077 -2.943 -3.687 1.00 42.14 H new ATOM 0 HB2 PHE A 25 3.557 -1.575 -6.350 1.00 33.33 H new ATOM 0 HB3 PHE A 25 4.692 -1.801 -5.034 1.00 33.33 H new ATOM 0 HD1 PHE A 25 5.246 -4.296 -4.419 1.00 22.42 H new ATOM 0 HD2 PHE A 25 3.571 -3.070 -8.140 1.00 34.10 H new ATOM 0 HE1 PHE A 25 6.044 -6.374 -5.461 1.00 14.45 H new ATOM 0 HE2 PHE A 25 4.366 -5.148 -9.183 1.00 32.34 H new ATOM 0 HZ PHE A 25 5.608 -6.801 -7.845 1.00 61.31 H new ATOM 312 N CYS A 26 2.289 -0.702 -3.005 1.00 12.41 N ATOM 313 CA CYS A 26 1.745 0.565 -2.534 1.00 43.34 C ATOM 314 C CYS A 26 2.311 1.732 -3.338 1.00 41.03 C ATOM 315 O CYS A 26 3.523 1.845 -3.521 1.00 70.34 O ATOM 316 CB CYS A 26 2.056 0.758 -1.049 1.00 2.02 C ATOM 317 SG CYS A 26 0.808 0.046 0.071 1.00 54.33 S ATOM 0 H CYS A 26 2.839 -1.208 -2.311 1.00 12.41 H new ATOM 0 HA CYS A 26 0.664 0.541 -2.672 1.00 43.34 H new ATOM 0 HB2 CYS A 26 3.024 0.308 -0.830 1.00 2.02 H new ATOM 0 HB3 CYS A 26 2.147 1.825 -0.843 1.00 2.02 H new ATOM 322 N TYR A 27 1.424 2.598 -3.816 1.00 45.42 N ATOM 323 CA TYR A 27 1.833 3.756 -4.603 1.00 5.04 C ATOM 324 C TYR A 27 0.967 4.969 -4.280 1.00 10.41 C ATOM 325 O TYR A 27 -0.244 4.956 -4.492 1.00 43.33 O ATOM 326 CB TYR A 27 1.748 3.439 -6.097 1.00 3.44 C ATOM 327 CG TYR A 27 0.895 4.415 -6.875 1.00 70.40 C ATOM 328 CD1 TYR A 27 1.387 5.663 -7.239 1.00 32.23 C ATOM 329 CD2 TYR A 27 -0.403 4.089 -7.247 1.00 41.24 C ATOM 330 CE1 TYR A 27 0.611 6.558 -7.949 1.00 61.44 C ATOM 331 CE2 TYR A 27 -1.186 4.977 -7.959 1.00 41.32 C ATOM 332 CZ TYR A 27 -0.674 6.210 -8.308 1.00 54.02 C ATOM 333 OH TYR A 27 -1.452 7.098 -9.015 1.00 61.15 O ATOM 0 H TYR A 27 0.417 2.520 -3.672 1.00 45.42 H new ATOM 0 HA TYR A 27 2.866 3.991 -4.345 1.00 5.04 H new ATOM 0 HB2 TYR A 27 2.754 3.434 -6.517 1.00 3.44 H new ATOM 0 HB3 TYR A 27 1.344 2.435 -6.224 1.00 3.44 H new ATOM 0 HD1 TYR A 27 2.394 5.938 -6.962 1.00 32.23 H new ATOM 0 HD2 TYR A 27 -0.807 3.125 -6.975 1.00 41.24 H new ATOM 0 HE1 TYR A 27 1.008 7.525 -8.221 1.00 61.44 H new ATOM 0 HE2 TYR A 27 -2.193 4.708 -8.241 1.00 41.32 H new ATOM 0 HH TYR A 27 -2.329 6.698 -9.189 1.00 61.15 H new ATOM 343 N GLY A 28 1.599 6.019 -3.762 1.00 24.34 N ATOM 344 CA GLY A 28 0.872 7.226 -3.418 1.00 11.35 C ATOM 345 C GLY A 28 1.749 8.462 -3.455 1.00 4.42 C ATOM 346 O GLY A 28 2.488 8.680 -4.416 1.00 33.03 O ATOM 0 H GLY A 28 2.601 6.054 -3.575 1.00 24.34 H new ATOM 0 HA2 GLY A 28 0.039 7.354 -4.110 1.00 11.35 H new ATOM 0 HA3 GLY A 28 0.445 7.117 -2.421 1.00 11.35 H new ATOM 350 N THR A 29 1.669 9.276 -2.407 1.00 71.01 N ATOM 351 CA THR A 29 2.459 10.498 -2.325 1.00 40.12 C ATOM 352 C THR A 29 2.774 10.853 -0.877 1.00 12.33 C ATOM 353 O THR A 29 2.933 12.024 -0.535 1.00 23.33 O ATOM 354 CB THR A 29 1.730 11.684 -2.985 1.00 60.42 C ATOM 355 OG1 THR A 29 1.081 11.252 -4.187 1.00 43.05 O ATOM 356 CG2 THR A 29 2.705 12.808 -3.304 1.00 75.04 C ATOM 0 H THR A 29 1.064 9.111 -1.602 1.00 71.01 H new ATOM 0 HA THR A 29 3.389 10.309 -2.861 1.00 40.12 H new ATOM 0 HB THR A 29 0.984 12.060 -2.285 1.00 60.42 H new ATOM 0 HG1 THR A 29 0.619 12.011 -4.600 1.00 43.05 H new ATOM 0 HG21 THR A 29 2.168 13.634 -3.769 1.00 75.04 H new ATOM 0 HG22 THR A 29 3.176 13.154 -2.384 1.00 75.04 H new ATOM 0 HG23 THR A 29 3.471 12.442 -3.988 1.00 75.04 H new ATOM 364 N GLY A 30 2.864 9.833 -0.028 1.00 61.01 N ATOM 365 CA GLY A 30 3.161 10.059 1.374 1.00 34.23 C ATOM 366 C GLY A 30 4.149 9.052 1.927 1.00 1.31 C ATOM 367 O GLY A 30 5.203 9.424 2.445 1.00 41.35 O ATOM 0 H GLY A 30 2.736 8.855 -0.287 1.00 61.01 H new ATOM 0 HA2 GLY A 30 3.563 11.064 1.500 1.00 34.23 H new ATOM 0 HA3 GLY A 30 2.237 10.011 1.950 1.00 34.23 H new ATOM 371 N CYS A 31 3.811 7.771 1.818 1.00 13.34 N ATOM 372 CA CYS A 31 4.675 6.707 2.314 1.00 2.32 C ATOM 373 C CYS A 31 6.096 6.869 1.782 1.00 31.50 C ATOM 374 O CYS A 31 6.899 5.936 1.834 1.00 12.40 O ATOM 375 CB CYS A 31 4.120 5.340 1.908 1.00 62.14 C ATOM 376 SG CYS A 31 4.054 5.069 0.108 1.00 5.32 S ATOM 377 OXT CYS A 31 6.444 7.943 1.296 1.00 0.00 O ATOM 0 H CYS A 31 2.944 7.445 1.390 1.00 13.34 H new ATOM 0 HA CYS A 31 4.703 6.772 3.402 1.00 2.32 H new ATOM 0 HB2 CYS A 31 4.735 4.561 2.360 1.00 62.14 H new ATOM 0 HB3 CYS A 31 3.116 5.231 2.318 1.00 62.14 H new