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+ -144:sc= 0.645 (180deg=0.138) 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= -0.17 X(o=-0.17,f=-0.019) USER MOD Single : A 18 ASN : amide:sc= -1.7 K(o=-1.7,f=-8.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.145 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.786 -0.314 9.709 1.00 23.43 N ATOM 2 CA CYS A 1 2.496 -0.062 8.303 1.00 15.11 C ATOM 3 C CYS A 1 3.723 -0.329 7.438 1.00 62.24 C ATOM 4 O CYS A 1 4.847 -0.387 7.936 1.00 25.31 O ATOM 5 CB CYS A 1 2.023 1.380 8.109 1.00 4.41 C ATOM 6 SG CYS A 1 2.991 2.610 9.041 1.00 11.42 S ATOM 0 H1 CYS A 1 1.947 -0.721 10.169 1.00 23.43 H new ATOM 0 H2 CYS A 1 3.581 -0.980 9.786 1.00 23.43 H new ATOM 0 H3 CYS A 1 3.038 0.580 10.177 1.00 23.43 H new ATOM 0 HA CYS A 1 1.702 -0.742 7.994 1.00 15.11 H new ATOM 0 HB2 CYS A 1 2.067 1.626 7.048 1.00 4.41 H new ATOM 0 HB3 CYS A 1 0.978 1.452 8.410 1.00 4.41 H new ATOM 13 N LYS A 2 3.500 -0.489 6.137 1.00 53.52 N ATOM 14 CA LYS A 2 4.587 -0.747 5.199 1.00 14.21 C ATOM 15 C LYS A 2 5.433 0.504 4.990 1.00 23.34 C ATOM 16 O LYS A 2 5.298 1.486 5.720 1.00 21.24 O ATOM 17 CB LYS A 2 4.027 -1.228 3.858 1.00 1.44 C ATOM 18 CG LYS A 2 3.027 -2.363 3.988 1.00 54.43 C ATOM 19 CD LYS A 2 3.610 -3.535 4.759 1.00 53.01 C ATOM 20 CE LYS A 2 3.153 -3.531 6.210 1.00 71.32 C ATOM 21 NZ LYS A 2 2.584 -4.847 6.616 1.00 54.03 N ATOM 0 H LYS A 2 2.576 -0.444 5.708 1.00 53.52 H new ATOM 0 HA LYS A 2 5.221 -1.526 5.621 1.00 14.21 H new ATOM 0 HB2 LYS A 2 3.548 -0.390 3.352 1.00 1.44 H new ATOM 0 HB3 LYS A 2 4.853 -1.553 3.225 1.00 1.44 H new ATOM 0 HG2 LYS A 2 2.131 -2.003 4.494 1.00 54.43 H new ATOM 0 HG3 LYS A 2 2.721 -2.695 2.996 1.00 54.43 H new ATOM 0 HD2 LYS A 2 3.310 -4.469 4.285 1.00 53.01 H new ATOM 0 HD3 LYS A 2 4.698 -3.493 4.719 1.00 53.01 H new ATOM 0 HE2 LYS A 2 3.996 -3.285 6.856 1.00 71.32 H new ATOM 0 HE3 LYS A 2 2.404 -2.752 6.353 1.00 71.32 H new ATOM 0 HZ1 LYS A 2 2.284 -4.804 7.611 1.00 54.03 H new ATOM 0 HZ2 LYS A 2 1.764 -5.070 6.017 1.00 54.03 H new ATOM 0 HZ3 LYS A 2 3.306 -5.587 6.504 1.00 54.03 H new ATOM 35 N SER A 3 6.305 0.462 3.988 1.00 22.41 N ATOM 36 CA SER A 3 7.176 1.591 3.684 1.00 2.41 C ATOM 37 C SER A 3 7.052 1.993 2.218 1.00 2.34 C ATOM 38 O SER A 3 7.907 2.698 1.682 1.00 41.34 O ATOM 39 CB SER A 3 8.630 1.244 4.009 1.00 24.51 C ATOM 40 OG SER A 3 8.990 1.708 5.299 1.00 44.03 O ATOM 0 H SER A 3 6.427 -0.342 3.373 1.00 22.41 H new ATOM 0 HA SER A 3 6.865 2.434 4.301 1.00 2.41 H new ATOM 0 HB2 SER A 3 8.770 0.164 3.955 1.00 24.51 H new ATOM 0 HB3 SER A 3 9.289 1.688 3.263 1.00 24.51 H new ATOM 0 HG SER A 3 9.923 1.472 5.483 1.00 44.03 H new ATOM 46 N GLY A 4 5.982 1.538 1.573 1.00 14.54 N ATOM 47 CA GLY A 4 5.765 1.859 0.176 1.00 41.23 C ATOM 48 C GLY A 4 6.441 0.874 -0.757 1.00 73.34 C ATOM 49 O GLY A 4 7.397 0.201 -0.374 1.00 60.14 O ATOM 0 H GLY A 4 5.261 0.952 1.995 1.00 14.54 H new ATOM 0 HA2 GLY A 4 4.694 1.872 -0.028 1.00 41.23 H new ATOM 0 HA3 GLY A 4 6.141 2.862 -0.026 1.00 41.23 H new ATOM 53 N GLY A 5 5.940 0.787 -1.987 1.00 11.11 N ATOM 54 CA GLY A 5 6.512 -0.127 -2.957 1.00 3.04 C ATOM 55 C GLY A 5 6.633 -1.541 -2.422 1.00 10.20 C ATOM 56 O GLY A 5 7.500 -2.302 -2.850 1.00 74.43 O ATOM 0 H GLY A 5 5.149 1.333 -2.327 1.00 11.11 H new ATOM 0 HA2 GLY A 5 5.893 -0.133 -3.854 1.00 3.04 H new ATOM 0 HA3 GLY A 5 7.498 0.232 -3.252 1.00 3.04 H new ATOM 60 N ALA A 6 5.762 -1.891 -1.481 1.00 22.22 N ATOM 61 CA ALA A 6 5.774 -3.222 -0.887 1.00 32.11 C ATOM 62 C ALA A 6 4.487 -3.977 -1.203 1.00 4.54 C ATOM 63 O ALA A 6 3.449 -3.369 -1.465 1.00 12.44 O ATOM 64 CB ALA A 6 5.976 -3.126 0.618 1.00 74.41 C ATOM 0 H ALA A 6 5.040 -1.271 -1.114 1.00 22.22 H new ATOM 0 HA ALA A 6 6.605 -3.778 -1.320 1.00 32.11 H new ATOM 0 HB1 ALA A 6 5.983 -4.127 1.049 1.00 74.41 H new ATOM 0 HB2 ALA A 6 6.926 -2.635 0.827 1.00 74.41 H new ATOM 0 HB3 ALA A 6 5.164 -2.547 1.058 1.00 74.41 H new ATOM 70 N TRP A 7 4.563 -5.302 -1.177 1.00 22.13 N ATOM 71 CA TRP A 7 3.403 -6.139 -1.462 1.00 20.43 C ATOM 72 C TRP A 7 2.423 -6.126 -0.294 1.00 72.43 C ATOM 73 O TRP A 7 2.812 -6.314 0.859 1.00 23.33 O ATOM 74 CB TRP A 7 3.844 -7.573 -1.758 1.00 61.01 C ATOM 75 CG TRP A 7 3.049 -8.227 -2.848 1.00 55.42 C ATOM 76 CD1 TRP A 7 3.456 -8.466 -4.129 1.00 3.10 C ATOM 77 CD2 TRP A 7 1.708 -8.721 -2.752 1.00 64.04 C ATOM 78 NE1 TRP A 7 2.451 -9.080 -4.836 1.00 13.31 N ATOM 79 CE2 TRP A 7 1.368 -9.248 -4.014 1.00 11.33 C ATOM 80 CE3 TRP A 7 0.764 -8.771 -1.724 1.00 15.14 C ATOM 81 CZ2 TRP A 7 0.123 -9.817 -4.271 1.00 51.43 C ATOM 82 CZ3 TRP A 7 -0.472 -9.335 -1.982 1.00 34.04 C ATOM 83 CH2 TRP A 7 -0.783 -9.853 -3.246 1.00 5.52 C ATOM 0 H TRP A 7 5.415 -5.820 -0.962 1.00 22.13 H new ATOM 0 HA TRP A 7 2.899 -5.733 -2.339 1.00 20.43 H new ATOM 0 HB2 TRP A 7 4.897 -7.571 -2.038 1.00 61.01 H new ATOM 0 HB3 TRP A 7 3.757 -8.167 -0.848 1.00 61.01 H new ATOM 0 HD1 TRP A 7 4.426 -8.210 -4.528 1.00 3.10 H new ATOM 0 HE1 TRP A 7 2.503 -9.365 -5.814 1.00 13.31 H new ATOM 0 HE3 TRP A 7 0.995 -8.376 -0.746 1.00 15.14 H new ATOM 0 HZ2 TRP A 7 -0.119 -10.216 -5.245 1.00 51.43 H new ATOM 0 HZ3 TRP A 7 -1.211 -9.377 -1.195 1.00 34.04 H new ATOM 0 HH2 TRP A 7 -1.757 -10.289 -3.415 1.00 5.52 H new ATOM 94 N CYS A 8 1.148 -5.904 -0.599 1.00 43.03 N ATOM 95 CA CYS A 8 0.111 -5.866 0.424 1.00 11.45 C ATOM 96 C CYS A 8 -1.059 -6.770 0.047 1.00 25.34 C ATOM 97 O CYS A 8 -1.211 -7.864 0.588 1.00 30.22 O ATOM 98 CB CYS A 8 -0.382 -4.432 0.628 1.00 41.01 C ATOM 99 SG CYS A 8 0.174 -3.266 -0.656 1.00 0.31 S ATOM 0 H CYS A 8 0.809 -5.748 -1.548 1.00 43.03 H new ATOM 0 HA CYS A 8 0.542 -6.230 1.356 1.00 11.45 H new ATOM 0 HB2 CYS A 8 -1.472 -4.434 0.655 1.00 41.01 H new ATOM 0 HB3 CYS A 8 -0.040 -4.076 1.600 1.00 41.01 H new ATOM 104 N GLY A 9 -1.883 -6.303 -0.886 1.00 13.12 N ATOM 105 CA GLY A 9 -3.028 -7.081 -1.320 1.00 53.34 C ATOM 106 C GLY A 9 -4.230 -6.899 -0.415 1.00 54.52 C ATOM 107 O GLY A 9 -5.286 -6.444 -0.855 1.00 64.33 O ATOM 0 H GLY A 9 -1.778 -5.400 -1.349 1.00 13.12 H new ATOM 0 HA2 GLY A 9 -3.295 -6.792 -2.336 1.00 53.34 H new ATOM 0 HA3 GLY A 9 -2.756 -8.136 -1.350 1.00 53.34 H new ATOM 111 N PHE A 10 -4.072 -7.255 0.856 1.00 61.01 N ATOM 112 CA PHE A 10 -5.154 -7.130 1.826 1.00 20.43 C ATOM 113 C PHE A 10 -5.552 -5.669 2.011 1.00 54.50 C ATOM 114 O PHE A 10 -6.733 -5.348 2.147 1.00 71.35 O ATOM 115 CB PHE A 10 -4.734 -7.730 3.169 1.00 22.50 C ATOM 116 CG PHE A 10 -3.566 -7.029 3.801 1.00 52.22 C ATOM 117 CD1 PHE A 10 -2.268 -7.405 3.499 1.00 53.54 C ATOM 118 CD2 PHE A 10 -3.768 -5.992 4.698 1.00 31.11 C ATOM 119 CE1 PHE A 10 -1.192 -6.761 4.080 1.00 53.22 C ATOM 120 CE2 PHE A 10 -2.696 -5.343 5.282 1.00 31.40 C ATOM 121 CZ PHE A 10 -1.407 -5.728 4.972 1.00 4.13 C ATOM 0 H PHE A 10 -3.205 -7.632 1.238 1.00 61.01 H new ATOM 0 HA PHE A 10 -6.016 -7.677 1.445 1.00 20.43 H new ATOM 0 HB2 PHE A 10 -5.581 -7.696 3.854 1.00 22.50 H new ATOM 0 HB3 PHE A 10 -4.482 -8.781 3.025 1.00 22.50 H new ATOM 0 HD1 PHE A 10 -2.094 -8.211 2.801 1.00 53.54 H new ATOM 0 HD2 PHE A 10 -4.775 -5.687 4.944 1.00 31.11 H new ATOM 0 HE1 PHE A 10 -0.184 -7.065 3.837 1.00 53.22 H new ATOM 0 HE2 PHE A 10 -2.867 -4.536 5.979 1.00 31.40 H new ATOM 0 HZ PHE A 10 -0.568 -5.222 5.426 1.00 4.13 H new ATOM 131 N ASP A 11 -4.558 -4.787 2.017 1.00 11.25 N ATOM 132 CA ASP A 11 -4.803 -3.360 2.186 1.00 51.50 C ATOM 133 C ASP A 11 -4.389 -2.586 0.938 1.00 3.10 C ATOM 134 O ASP A 11 -3.348 -1.930 0.902 1.00 50.21 O ATOM 135 CB ASP A 11 -4.046 -2.831 3.405 1.00 64.01 C ATOM 136 CG ASP A 11 -4.882 -2.868 4.668 1.00 51.23 C ATOM 137 OD1 ASP A 11 -5.983 -3.454 4.632 1.00 35.24 O ATOM 138 OD2 ASP A 11 -4.436 -2.309 5.692 1.00 72.13 O ATOM 0 H ASP A 11 -3.575 -5.036 1.907 1.00 11.25 H new ATOM 0 HA ASP A 11 -5.872 -3.216 2.343 1.00 51.50 H new ATOM 0 HB2 ASP A 11 -3.143 -3.423 3.553 1.00 64.01 H new ATOM 0 HB3 ASP A 11 -3.727 -1.806 3.214 1.00 64.01 H new ATOM 143 N PRO A 12 -5.222 -2.665 -0.110 1.00 44.22 N ATOM 144 CA PRO A 12 -4.963 -1.979 -1.380 1.00 1.44 C ATOM 145 C PRO A 12 -5.100 -0.465 -1.259 1.00 41.31 C ATOM 146 O PRO A 12 -4.820 0.272 -2.206 1.00 12.33 O ATOM 147 CB PRO A 12 -6.038 -2.540 -2.313 1.00 72.31 C ATOM 148 CG PRO A 12 -7.141 -2.966 -1.406 1.00 42.24 C ATOM 149 CD PRO A 12 -6.480 -3.429 -0.138 1.00 43.43 C ATOM 0 HA PRO A 12 -3.945 -2.145 -1.732 1.00 1.44 H new ATOM 0 HB2 PRO A 12 -6.378 -1.787 -3.023 1.00 72.31 H new ATOM 0 HB3 PRO A 12 -5.658 -3.379 -2.896 1.00 72.31 H new ATOM 0 HG2 PRO A 12 -7.826 -2.141 -1.210 1.00 42.24 H new ATOM 0 HG3 PRO A 12 -7.728 -3.767 -1.855 1.00 42.24 H new ATOM 0 HD2 PRO A 12 -7.097 -3.220 0.736 1.00 43.43 H new ATOM 0 HD3 PRO A 12 -6.297 -4.504 -0.149 1.00 43.43 H new ATOM 157 N HIS A 13 -5.532 -0.006 -0.089 1.00 41.43 N ATOM 158 CA HIS A 13 -5.706 1.422 0.155 1.00 34.14 C ATOM 159 C HIS A 13 -5.343 1.775 1.595 1.00 60.15 C ATOM 160 O HIS A 13 -5.813 2.775 2.136 1.00 34.35 O ATOM 161 CB HIS A 13 -7.148 1.839 -0.136 1.00 41.52 C ATOM 162 CG HIS A 13 -8.135 1.319 0.862 1.00 55.15 C ATOM 163 ND1 HIS A 13 -9.130 2.099 1.414 1.00 3.24 N ATOM 164 CD2 HIS A 13 -8.279 0.089 1.407 1.00 12.02 C ATOM 165 CE1 HIS A 13 -9.841 1.371 2.256 1.00 52.22 C ATOM 166 NE2 HIS A 13 -9.346 0.147 2.270 1.00 33.13 N ATOM 0 H HIS A 13 -5.768 -0.601 0.705 1.00 41.43 H new ATOM 0 HA HIS A 13 -5.037 1.964 -0.514 1.00 34.14 H new ATOM 0 HB2 HIS A 13 -7.205 2.927 -0.158 1.00 41.52 H new ATOM 0 HB3 HIS A 13 -7.427 1.485 -1.129 1.00 41.52 H new ATOM 0 HD2 HIS A 13 -7.668 -0.778 1.202 1.00 12.02 H new ATOM 0 HE1 HIS A 13 -10.684 1.718 2.835 1.00 52.22 H new ATOM 0 HE2 HIS A 13 -9.699 -0.629 2.830 1.00 33.13 H new ATOM 175 N GLY A 14 -4.504 0.946 2.209 1.00 20.55 N ATOM 176 CA GLY A 14 -4.094 1.188 3.579 1.00 30.55 C ATOM 177 C GLY A 14 -2.676 1.714 3.675 1.00 12.53 C ATOM 178 O GLY A 14 -2.451 2.924 3.627 1.00 2.21 O ATOM 0 H GLY A 14 -4.101 0.112 1.782 1.00 20.55 H new ATOM 0 HA2 GLY A 14 -4.776 1.904 4.038 1.00 30.55 H new ATOM 0 HA3 GLY A 14 -4.174 0.262 4.148 1.00 30.55 H new ATOM 182 N CYS A 15 -1.716 0.806 3.814 1.00 12.51 N ATOM 183 CA CYS A 15 -0.312 1.185 3.920 1.00 54.53 C ATOM 184 C CYS A 15 -0.121 2.273 4.973 1.00 52.51 C ATOM 185 O CYS A 15 -1.042 2.594 5.726 1.00 43.03 O ATOM 186 CB CYS A 15 0.209 1.673 2.567 1.00 5.43 C ATOM 187 SG CYS A 15 1.485 0.601 1.832 1.00 4.13 S ATOM 0 H CYS A 15 -1.885 -0.199 3.856 1.00 12.51 H new ATOM 0 HA CYS A 15 0.255 0.305 4.225 1.00 54.53 H new ATOM 0 HB2 CYS A 15 -0.628 1.751 1.874 1.00 5.43 H new ATOM 0 HB3 CYS A 15 0.618 2.676 2.687 1.00 5.43 H new ATOM 192 N CYS A 16 1.081 2.837 5.021 1.00 51.13 N ATOM 193 CA CYS A 16 1.395 3.889 5.981 1.00 5.45 C ATOM 194 C CYS A 16 0.897 5.244 5.486 1.00 70.52 C ATOM 195 O CYS A 16 0.089 5.899 6.143 1.00 34.33 O ATOM 196 CB CYS A 16 2.904 3.947 6.229 1.00 1.33 C ATOM 197 SG CYS A 16 3.361 4.214 7.972 1.00 14.40 S ATOM 0 H CYS A 16 1.854 2.583 4.406 1.00 51.13 H new ATOM 0 HA CYS A 16 0.888 3.656 6.917 1.00 5.45 H new ATOM 0 HB2 CYS A 16 3.354 3.016 5.885 1.00 1.33 H new ATOM 0 HB3 CYS A 16 3.330 4.749 5.626 1.00 1.33 H new ATOM 202 N GLY A 17 1.386 5.659 4.321 1.00 61.53 N ATOM 203 CA GLY A 17 0.980 6.932 3.757 1.00 52.44 C ATOM 204 C GLY A 17 -0.242 6.810 2.868 1.00 1.41 C ATOM 205 O GLY A 17 -1.026 5.873 3.006 1.00 73.33 O ATOM 0 H GLY A 17 2.056 5.135 3.758 1.00 61.53 H new ATOM 0 HA2 GLY A 17 0.769 7.633 4.565 1.00 52.44 H new ATOM 0 HA3 GLY A 17 1.805 7.350 3.180 1.00 52.44 H new ATOM 209 N ASN A 18 -0.403 7.761 1.953 1.00 74.52 N ATOM 210 CA ASN A 18 -1.540 7.756 1.039 1.00 43.30 C ATOM 211 C ASN A 18 -1.219 6.962 -0.224 1.00 42.44 C ATOM 212 O ASN A 18 -1.463 7.424 -1.339 1.00 52.13 O ATOM 213 CB ASN A 18 -1.929 9.189 0.670 1.00 73.44 C ATOM 214 CG ASN A 18 -0.837 9.904 -0.102 1.00 71.32 C ATOM 215 OD1 ASN A 18 0.210 10.242 0.450 1.00 72.40 O ATOM 216 ND2 ASN A 18 -1.079 10.139 -1.387 1.00 45.53 N ATOM 0 H ASN A 18 0.238 8.544 1.825 1.00 74.52 H new ATOM 0 HA ASN A 18 -2.379 7.277 1.544 1.00 43.30 H new ATOM 0 HB2 ASN A 18 -2.841 9.173 0.073 1.00 73.44 H new ATOM 0 HB3 ASN A 18 -2.153 9.747 1.579 1.00 73.44 H new ATOM 0 HD21 ASN A 18 -0.382 10.618 -1.958 1.00 45.53 H new ATOM 0 HD22 ASN A 18 -1.961 9.841 -1.803 1.00 45.53 H new ATOM 223 N CYS A 19 -0.669 5.767 -0.041 1.00 71.45 N ATOM 224 CA CYS A 19 -0.314 4.908 -1.165 1.00 33.20 C ATOM 225 C CYS A 19 -1.194 3.662 -1.196 1.00 21.02 C ATOM 226 O CYS A 19 -1.480 3.064 -0.159 1.00 2.22 O ATOM 227 CB CYS A 19 1.159 4.503 -1.078 1.00 23.13 C ATOM 228 SG CYS A 19 2.284 5.875 -0.666 1.00 11.42 S ATOM 0 H CYS A 19 -0.459 5.371 0.875 1.00 71.45 H new ATOM 0 HA CYS A 19 -0.476 5.469 -2.085 1.00 33.20 H new ATOM 0 HB2 CYS A 19 1.266 3.721 -0.326 1.00 23.13 H new ATOM 0 HB3 CYS A 19 1.463 4.072 -2.032 1.00 23.13 H new ATOM 233 N GLY A 20 -1.621 3.276 -2.395 1.00 33.53 N ATOM 234 CA GLY A 20 -2.464 2.103 -2.540 1.00 71.11 C ATOM 235 C GLY A 20 -1.822 1.029 -3.395 1.00 44.42 C ATOM 236 O GLY A 20 -0.951 1.318 -4.218 1.00 31.03 O ATOM 0 H GLY A 20 -1.398 3.754 -3.268 1.00 33.53 H new ATOM 0 HA2 GLY A 20 -2.685 1.694 -1.554 1.00 71.11 H new ATOM 0 HA3 GLY A 20 -3.415 2.396 -2.984 1.00 71.11 H new ATOM 240 N CYS A 21 -2.249 -0.214 -3.202 1.00 24.02 N ATOM 241 CA CYS A 21 -1.709 -1.335 -3.960 1.00 31.33 C ATOM 242 C CYS A 21 -2.479 -1.533 -5.263 1.00 53.12 C ATOM 243 O CYS A 21 -3.154 -2.546 -5.451 1.00 42.52 O ATOM 244 CB CYS A 21 -1.762 -2.617 -3.124 1.00 41.53 C ATOM 245 SG CYS A 21 -1.263 -2.392 -1.387 1.00 2.50 S ATOM 0 H CYS A 21 -2.969 -0.470 -2.526 1.00 24.02 H new ATOM 0 HA CYS A 21 -0.671 -1.110 -4.203 1.00 31.33 H new ATOM 0 HB2 CYS A 21 -2.777 -3.014 -3.151 1.00 41.53 H new ATOM 0 HB3 CYS A 21 -1.115 -3.365 -3.583 1.00 41.53 H new ATOM 250 N LEU A 22 -2.373 -0.558 -6.159 1.00 71.43 N ATOM 251 CA LEU A 22 -3.059 -0.624 -7.445 1.00 44.31 C ATOM 252 C LEU A 22 -2.804 -1.963 -8.130 1.00 42.11 C ATOM 253 O LEU A 22 -3.656 -2.469 -8.861 1.00 4.12 O ATOM 254 CB LEU A 22 -2.599 0.521 -8.350 1.00 24.45 C ATOM 255 CG LEU A 22 -1.225 0.350 -9.002 1.00 55.33 C ATOM 256 CD1 LEU A 22 -1.023 1.386 -10.096 1.00 4.32 C ATOM 257 CD2 LEU A 22 -0.123 0.453 -7.958 1.00 20.25 C ATOM 0 H LEU A 22 -1.819 0.287 -6.019 1.00 71.43 H new ATOM 0 HA LEU A 22 -4.129 -0.528 -7.264 1.00 44.31 H new ATOM 0 HB2 LEU A 22 -3.339 0.654 -9.139 1.00 24.45 H new ATOM 0 HB3 LEU A 22 -2.589 1.440 -7.764 1.00 24.45 H new ATOM 0 HG LEU A 22 -1.178 -0.641 -9.454 1.00 55.33 H new ATOM 0 HD11 LEU A 22 -0.041 1.250 -10.549 1.00 4.32 H new ATOM 0 HD12 LEU A 22 -1.794 1.266 -10.857 1.00 4.32 H new ATOM 0 HD13 LEU A 22 -1.089 2.386 -9.667 1.00 4.32 H new ATOM 0 HD21 LEU A 22 0.847 0.329 -8.439 1.00 20.25 H new ATOM 0 HD22 LEU A 22 -0.167 1.430 -7.477 1.00 20.25 H new ATOM 0 HD23 LEU A 22 -0.258 -0.326 -7.208 1.00 20.25 H new ATOM 269 N VAL A 23 -1.628 -2.532 -7.888 1.00 1.14 N ATOM 270 CA VAL A 23 -1.263 -3.814 -8.479 1.00 11.14 C ATOM 271 C VAL A 23 -0.416 -4.640 -7.517 1.00 64.22 C ATOM 272 O VAL A 23 0.407 -5.451 -7.938 1.00 24.31 O ATOM 273 CB VAL A 23 -0.486 -3.624 -9.795 1.00 40.24 C ATOM 274 CG1 VAL A 23 0.919 -3.113 -9.518 1.00 23.43 C ATOM 275 CG2 VAL A 23 -0.444 -4.926 -10.581 1.00 54.34 C ATOM 0 H VAL A 23 -0.911 -2.126 -7.287 1.00 1.14 H new ATOM 0 HA VAL A 23 -2.193 -4.343 -8.688 1.00 11.14 H new ATOM 0 HB VAL A 23 -1.004 -2.878 -10.398 1.00 40.24 H new ATOM 0 HG11 VAL A 23 1.452 -2.985 -10.460 1.00 23.43 H new ATOM 0 HG12 VAL A 23 0.862 -2.155 -9.000 1.00 23.43 H new ATOM 0 HG13 VAL A 23 1.451 -3.832 -8.895 1.00 23.43 H new ATOM 0 HG21 VAL A 23 0.109 -4.774 -11.508 1.00 54.34 H new ATOM 0 HG22 VAL A 23 0.050 -5.694 -9.986 1.00 54.34 H new ATOM 0 HG23 VAL A 23 -1.460 -5.244 -10.813 1.00 54.34 H new ATOM 285 N GLY A 24 -0.623 -4.429 -6.221 1.00 54.25 N ATOM 286 CA GLY A 24 0.128 -5.162 -5.219 1.00 21.10 C ATOM 287 C GLY A 24 1.112 -4.282 -4.475 1.00 34.01 C ATOM 288 O GLY A 24 1.298 -4.432 -3.267 1.00 4.24 O ATOM 0 H GLY A 24 -1.298 -3.763 -5.847 1.00 54.25 H new ATOM 0 HA2 GLY A 24 -0.564 -5.611 -4.507 1.00 21.10 H new ATOM 0 HA3 GLY A 24 0.667 -5.979 -5.699 1.00 21.10 H new ATOM 292 N PHE A 25 1.746 -3.363 -5.196 1.00 34.12 N ATOM 293 CA PHE A 25 2.719 -2.459 -4.596 1.00 2.31 C ATOM 294 C PHE A 25 2.071 -1.127 -4.231 1.00 43.44 C ATOM 295 O PHE A 25 1.370 -0.521 -5.044 1.00 53.21 O ATOM 296 CB PHE A 25 3.887 -2.223 -5.555 1.00 25.54 C ATOM 297 CG PHE A 25 4.385 -3.479 -6.214 1.00 75.00 C ATOM 298 CD1 PHE A 25 5.102 -4.419 -5.491 1.00 4.13 C ATOM 299 CD2 PHE A 25 4.132 -3.721 -7.555 1.00 41.40 C ATOM 300 CE1 PHE A 25 5.560 -5.574 -6.095 1.00 25.43 C ATOM 301 CE2 PHE A 25 4.588 -4.874 -8.163 1.00 21.31 C ATOM 302 CZ PHE A 25 5.302 -5.803 -7.432 1.00 63.52 C ATOM 0 H PHE A 25 1.603 -3.225 -6.196 1.00 34.12 H new ATOM 0 HA PHE A 25 3.094 -2.923 -3.684 1.00 2.31 H new ATOM 0 HB2 PHE A 25 3.577 -1.516 -6.325 1.00 25.54 H new ATOM 0 HB3 PHE A 25 4.708 -1.759 -5.008 1.00 25.54 H new ATOM 0 HD1 PHE A 25 5.305 -4.247 -4.444 1.00 4.13 H new ATOM 0 HD2 PHE A 25 3.572 -2.999 -8.131 1.00 41.40 H new ATOM 0 HE1 PHE A 25 6.120 -6.298 -5.521 1.00 25.43 H new ATOM 0 HE2 PHE A 25 4.386 -5.049 -9.209 1.00 21.31 H new ATOM 0 HZ PHE A 25 5.658 -6.706 -7.905 1.00 63.52 H new ATOM 312 N CYS A 26 2.308 -0.675 -3.005 1.00 5.32 N ATOM 313 CA CYS A 26 1.748 0.585 -2.530 1.00 74.32 C ATOM 314 C CYS A 26 2.303 1.761 -3.327 1.00 14.22 C ATOM 315 O CYS A 26 3.517 1.931 -3.439 1.00 65.21 O ATOM 316 CB CYS A 26 2.050 0.773 -1.042 1.00 51.43 C ATOM 317 SG CYS A 26 0.774 0.095 0.068 1.00 4.24 S ATOM 0 H CYS A 26 2.885 -1.163 -2.320 1.00 5.32 H new ATOM 0 HA CYS A 26 0.668 0.551 -2.672 1.00 74.32 H new ATOM 0 HB2 CYS A 26 3.004 0.299 -0.813 1.00 51.43 H new ATOM 0 HB3 CYS A 26 2.166 1.837 -0.837 1.00 51.43 H new ATOM 322 N TYR A 27 1.406 2.572 -3.877 1.00 34.41 N ATOM 323 CA TYR A 27 1.805 3.732 -4.665 1.00 2.12 C ATOM 324 C TYR A 27 0.946 4.945 -4.323 1.00 50.10 C ATOM 325 O TYR A 27 -0.270 4.931 -4.507 1.00 71.55 O ATOM 326 CB TYR A 27 1.697 3.421 -6.159 1.00 2.35 C ATOM 327 CG TYR A 27 0.828 4.398 -6.919 1.00 33.35 C ATOM 328 CD1 TYR A 27 1.313 5.645 -7.292 1.00 21.21 C ATOM 329 CD2 TYR A 27 -0.478 4.072 -7.265 1.00 15.14 C ATOM 330 CE1 TYR A 27 0.522 6.541 -7.985 1.00 61.34 C ATOM 331 CE2 TYR A 27 -1.275 4.960 -7.960 1.00 42.54 C ATOM 332 CZ TYR A 27 -0.772 6.194 -8.318 1.00 31.04 C ATOM 333 OH TYR A 27 -1.562 7.082 -9.010 1.00 30.43 O ATOM 0 H TYR A 27 0.397 2.447 -3.792 1.00 34.41 H new ATOM 0 HA TYR A 27 2.842 3.965 -4.423 1.00 2.12 H new ATOM 0 HB2 TYR A 27 2.696 3.421 -6.595 1.00 2.35 H new ATOM 0 HB3 TYR A 27 1.295 2.416 -6.284 1.00 2.35 H new ATOM 0 HD1 TYR A 27 2.326 5.919 -7.036 1.00 21.21 H new ATOM 0 HD2 TYR A 27 -0.876 3.108 -6.986 1.00 15.14 H new ATOM 0 HE1 TYR A 27 0.914 7.508 -8.265 1.00 61.34 H new ATOM 0 HE2 TYR A 27 -2.287 4.690 -8.222 1.00 42.54 H new ATOM 0 HH TYR A 27 -2.443 6.683 -9.166 1.00 30.43 H new ATOM 343 N GLY A 28 1.589 5.996 -3.823 1.00 61.43 N ATOM 344 CA GLY A 28 0.870 7.203 -3.463 1.00 53.45 C ATOM 345 C GLY A 28 1.745 8.439 -3.522 1.00 41.34 C ATOM 346 O GLY A 28 2.488 8.639 -4.484 1.00 63.32 O ATOM 0 H GLY A 28 2.595 6.032 -3.661 1.00 61.43 H new ATOM 0 HA2 GLY A 28 0.021 7.330 -4.135 1.00 53.45 H new ATOM 0 HA3 GLY A 28 0.466 7.095 -2.456 1.00 53.45 H new ATOM 350 N THR A 29 1.657 9.275 -2.492 1.00 1.13 N ATOM 351 CA THR A 29 2.445 10.499 -2.431 1.00 64.12 C ATOM 352 C THR A 29 2.755 10.883 -0.989 1.00 23.02 C ATOM 353 O THR A 29 2.887 12.063 -0.666 1.00 35.25 O ATOM 354 CB THR A 29 1.717 11.671 -3.118 1.00 13.44 C ATOM 355 OG1 THR A 29 1.075 11.216 -4.314 1.00 31.44 O ATOM 356 CG2 THR A 29 2.689 12.792 -3.452 1.00 20.02 C ATOM 0 H THR A 29 1.047 9.126 -1.688 1.00 1.13 H new ATOM 0 HA THR A 29 3.378 10.301 -2.959 1.00 64.12 H new ATOM 0 HB THR A 29 0.966 12.057 -2.428 1.00 13.44 H new ATOM 0 HG1 THR A 29 0.614 11.966 -4.743 1.00 31.44 H new ATOM 0 HG21 THR A 29 2.152 13.607 -3.936 1.00 20.02 H new ATOM 0 HG22 THR A 29 3.153 13.157 -2.535 1.00 20.02 H new ATOM 0 HG23 THR A 29 3.460 12.416 -4.124 1.00 20.02 H new ATOM 364 N GLY A 30 2.872 9.879 -0.126 1.00 31.23 N ATOM 365 CA GLY A 30 3.167 10.132 1.272 1.00 2.32 C ATOM 366 C GLY A 30 4.139 9.124 1.852 1.00 10.02 C ATOM 367 O GLY A 30 5.182 9.495 2.392 1.00 64.31 O ATOM 0 H GLY A 30 2.768 8.894 -0.370 1.00 31.23 H new ATOM 0 HA2 GLY A 30 3.582 11.134 1.377 1.00 2.32 H new ATOM 0 HA3 GLY A 30 2.240 10.110 1.845 1.00 2.32 H new ATOM 371 N CYS A 31 3.798 7.845 1.742 1.00 33.13 N ATOM 372 CA CYS A 31 4.646 6.779 2.262 1.00 43.10 C ATOM 373 C CYS A 31 6.082 6.939 1.770 1.00 30.10 C ATOM 374 O CYS A 31 6.348 7.695 0.835 1.00 33.31 O ATOM 375 CB CYS A 31 4.101 5.413 1.842 1.00 64.25 C ATOM 376 SG CYS A 31 4.003 5.175 0.037 1.00 13.04 S ATOM 377 OXT CYS A 31 6.984 6.306 2.314 1.00 0.00 O ATOM 0 H CYS A 31 2.939 7.521 1.297 1.00 33.13 H new ATOM 0 HA CYS A 31 4.643 6.844 3.350 1.00 43.10 H new ATOM 0 HB2 CYS A 31 4.735 4.634 2.267 1.00 64.25 H new ATOM 0 HB3 CYS A 31 3.107 5.283 2.270 1.00 64.25 H new