USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 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 Set 1.1: A 5 ASN : amide:sc= -0.017 K(o=-1.2,f=-1.8) USER MOD Set 1.2: A 9 GLN : amide:sc= -1.2 K(o=-1.2,f=-1.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.749 K(o=-0.75,f=-1.6!) USER MOD Single : A 17 ASN : amide:sc= -0.29 K(o=-0.29,f=-1.2!) USER MOD Single : A 18 HIS : no HD1:sc= -1.91 X(o=-1.9,f=-1.8!) USER MOD Single : A 20 LYS NZ :NH3+ -108:sc= 0.0556 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0422) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 153:sc= -0.343 USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= -0.0249 (180deg=-0.185) USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0.707 (180deg=0.669) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.657 -3.912 5.209 1.00 0.58 N ATOM 11 CA PHE A 2 1.556 -4.428 4.393 1.00 0.59 C ATOM 12 C PHE A 2 2.023 -4.849 3.003 1.00 0.60 C ATOM 13 O PHE A 2 1.471 -4.421 1.989 1.00 0.84 O ATOM 14 CB PHE A 2 0.425 -3.398 4.290 1.00 0.66 C ATOM 15 CG PHE A 2 -0.080 -2.947 5.626 1.00 0.74 C ATOM 16 CD1 PHE A 2 0.108 -1.642 6.037 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.734 -3.825 6.471 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.350 -1.216 7.266 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.196 -3.407 7.703 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.027 -2.122 8.100 1.00 0.99 C ATOM 0 HA PHE A 2 1.175 -5.318 4.894 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.779 -2.532 3.731 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.400 -3.828 3.722 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.620 -0.947 5.388 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.885 -4.849 6.164 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.190 -0.196 7.584 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.695 -4.109 8.355 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.412 -1.795 9.055 1.00 0.99 H new ATOM 30 N GLY A 3 3.056 -5.676 2.968 1.00 0.67 N ATOM 31 CA GLY A 3 3.506 -6.263 1.718 1.00 0.77 C ATOM 32 C GLY A 3 4.448 -5.372 0.934 1.00 0.66 C ATOM 33 O GLY A 3 5.370 -5.862 0.284 1.00 0.89 O ATOM 0 H GLY A 3 3.596 -5.954 3.787 1.00 0.67 H new ATOM 0 HA2 GLY A 3 4.005 -7.209 1.929 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.638 -6.492 1.100 1.00 0.77 H new ATOM 37 N CYS A 4 4.214 -4.069 0.967 1.00 0.59 N ATOM 38 CA CYS A 4 5.098 -3.138 0.290 1.00 0.61 C ATOM 39 C CYS A 4 6.366 -2.962 1.120 1.00 0.69 C ATOM 40 O CYS A 4 7.469 -3.226 0.640 1.00 1.67 O ATOM 41 CB CYS A 4 4.399 -1.795 0.039 1.00 0.67 C ATOM 42 SG CYS A 4 5.257 -0.713 -1.136 1.00 1.06 S ATOM 0 H CYS A 4 3.427 -3.637 1.451 1.00 0.59 H new ATOM 0 HA CYS A 4 5.367 -3.540 -0.687 1.00 0.61 H new ATOM 0 HB2 CYS A 4 3.392 -1.987 -0.331 1.00 0.67 H new ATOM 0 HB3 CYS A 4 4.295 -1.270 0.989 1.00 0.67 H new ATOM 47 N ASN A 5 6.180 -2.536 2.375 1.00 0.79 N ATOM 48 CA ASN A 5 7.229 -2.515 3.402 1.00 0.74 C ATOM 49 C ASN A 5 8.313 -1.476 3.154 1.00 0.83 C ATOM 50 O ASN A 5 8.700 -0.747 4.069 1.00 1.36 O ATOM 51 CB ASN A 5 7.855 -3.898 3.572 1.00 0.79 C ATOM 52 CG ASN A 5 6.869 -4.914 4.110 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.281 -5.691 3.366 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.646 -4.877 5.408 1.00 1.09 N ATOM 0 H ASN A 5 5.281 -2.190 2.711 1.00 0.79 H new ATOM 0 HA ASN A 5 6.728 -2.224 4.325 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.239 -4.241 2.611 1.00 0.79 H new ATOM 0 HB3 ASN A 5 8.707 -3.828 4.249 1.00 0.79 H new ATOM 0 HD21 ASN A 5 5.964 -5.509 5.827 1.00 1.09 H new ATOM 0 HD22 ASN A 5 7.156 -4.216 5.994 1.00 1.09 H new ATOM 61 N GLY A 6 8.798 -1.408 1.937 1.00 0.55 N ATOM 62 CA GLY A 6 9.885 -0.518 1.612 1.00 0.55 C ATOM 63 C GLY A 6 10.349 -0.703 0.189 1.00 0.44 C ATOM 64 O GLY A 6 9.796 -1.524 -0.538 1.00 0.50 O ATOM 0 H GLY A 6 8.454 -1.962 1.152 1.00 0.55 H new ATOM 0 HA2 GLY A 6 9.567 0.514 1.760 1.00 0.55 H new ATOM 0 HA3 GLY A 6 10.718 -0.696 2.293 1.00 0.55 H new ATOM 68 N PRO A 7 11.384 0.037 -0.224 1.00 0.44 N ATOM 69 CA PRO A 7 11.872 0.019 -1.605 1.00 0.51 C ATOM 70 C PRO A 7 12.368 -1.356 -2.039 1.00 0.58 C ATOM 71 O PRO A 7 12.233 -1.740 -3.200 1.00 0.72 O ATOM 72 CB PRO A 7 13.051 0.992 -1.612 1.00 0.58 C ATOM 73 CG PRO A 7 13.126 1.627 -0.264 1.00 0.61 C ATOM 74 CD PRO A 7 12.144 0.947 0.641 1.00 0.55 C ATOM 0 HA PRO A 7 11.069 0.285 -2.292 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.979 0.467 -1.839 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.917 1.749 -2.384 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.135 1.540 0.139 1.00 0.61 H new ATOM 0 HG3 PRO A 7 12.901 2.691 -0.334 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.654 0.401 1.435 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.487 1.671 1.123 1.00 0.55 H new ATOM 82 N TRP A 8 12.948 -2.073 -1.089 1.00 0.64 N ATOM 83 CA TRP A 8 13.577 -3.363 -1.338 1.00 0.82 C ATOM 84 C TRP A 8 12.592 -4.336 -1.966 1.00 0.73 C ATOM 85 O TRP A 8 12.925 -5.068 -2.897 1.00 0.87 O ATOM 86 CB TRP A 8 14.094 -3.943 -0.022 1.00 1.03 C ATOM 87 CG TRP A 8 14.621 -2.905 0.921 1.00 1.12 C ATOM 88 CD1 TRP A 8 13.879 -2.056 1.687 1.00 1.06 C ATOM 89 CD2 TRP A 8 15.992 -2.607 1.201 1.00 1.57 C ATOM 90 NE1 TRP A 8 14.702 -1.247 2.428 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.005 -1.568 2.150 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.210 -3.118 0.747 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.186 -1.030 2.651 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.383 -2.584 1.245 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.363 -1.549 2.189 1.00 2.60 C ATOM 0 H TRP A 8 12.996 -1.774 -0.115 1.00 0.64 H new ATOM 0 HA TRP A 8 14.406 -3.213 -2.030 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.288 -4.491 0.466 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.884 -4.663 -0.236 1.00 1.03 H new ATOM 0 HD1 TRP A 8 12.800 -2.025 1.707 1.00 1.06 H new ATOM 0 HE1 TRP A 8 14.395 -0.525 3.079 1.00 1.38 H new ATOM 0 HE3 TRP A 8 17.235 -3.916 0.020 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 17.173 -0.232 3.378 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.331 -2.971 0.901 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.297 -1.153 2.559 1.00 2.60 H new ATOM 106 N GLN A 9 11.377 -4.337 -1.447 1.00 0.64 N ATOM 107 CA GLN A 9 10.334 -5.209 -1.956 1.00 0.79 C ATOM 108 C GLN A 9 9.326 -4.408 -2.767 1.00 0.82 C ATOM 109 O GLN A 9 9.346 -4.442 -3.998 1.00 1.45 O ATOM 110 CB GLN A 9 9.645 -5.959 -0.811 1.00 1.02 C ATOM 111 CG GLN A 9 9.970 -5.424 0.580 1.00 0.92 C ATOM 112 CD GLN A 9 9.370 -6.282 1.674 1.00 1.36 C ATOM 113 OE1 GLN A 9 8.338 -6.926 1.484 1.00 1.86 O ATOM 114 NE2 GLN A 9 10.010 -6.295 2.829 1.00 2.02 N ATOM 0 H GLN A 9 11.088 -3.742 -0.671 1.00 0.64 H new ATOM 0 HA GLN A 9 10.791 -5.950 -2.612 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.566 -5.914 -0.961 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.930 -7.010 -0.858 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.052 -5.379 0.707 1.00 0.92 H new ATOM 0 HG3 GLN A 9 9.595 -4.405 0.673 1.00 0.92 H new ATOM 0 HE21 GLN A 9 10.862 -5.747 2.946 1.00 2.02 H new ATOM 0 HE22 GLN A 9 9.652 -6.853 3.604 1.00 2.02 H new ATOM 123 N GLU A 10 8.474 -3.673 -2.062 1.00 0.51 N ATOM 124 CA GLU A 10 7.498 -2.785 -2.666 1.00 0.50 C ATOM 125 C GLU A 10 6.556 -3.526 -3.614 1.00 0.52 C ATOM 126 O GLU A 10 6.681 -3.449 -4.837 1.00 0.85 O ATOM 127 CB GLU A 10 8.201 -1.627 -3.373 1.00 0.56 C ATOM 128 CG GLU A 10 7.306 -0.421 -3.556 1.00 0.65 C ATOM 129 CD GLU A 10 6.667 -0.360 -4.927 1.00 1.27 C ATOM 130 OE1 GLU A 10 7.365 0.022 -5.893 1.00 1.65 O ATOM 131 OE2 GLU A 10 5.465 -0.662 -5.051 1.00 1.86 O ATOM 0 H GLU A 10 8.444 -3.680 -1.042 1.00 0.51 H new ATOM 0 HA GLU A 10 6.879 -2.378 -1.866 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.081 -1.337 -2.798 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.554 -1.963 -4.348 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.524 -0.438 -2.797 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.889 0.485 -3.393 1.00 0.65 H new ATOM 138 N ASP A 11 5.629 -4.267 -3.034 1.00 0.55 N ATOM 139 CA ASP A 11 4.545 -4.860 -3.792 1.00 0.65 C ATOM 140 C ASP A 11 3.311 -3.980 -3.679 1.00 0.81 C ATOM 141 O ASP A 11 2.588 -4.030 -2.681 1.00 1.37 O ATOM 142 CB ASP A 11 4.233 -6.267 -3.290 1.00 0.69 C ATOM 143 CG ASP A 11 5.244 -7.293 -3.753 1.00 1.39 C ATOM 144 OD1 ASP A 11 5.151 -7.748 -4.909 1.00 2.14 O ATOM 145 OD2 ASP A 11 6.146 -7.642 -2.963 1.00 1.72 O ATOM 0 H ASP A 11 5.607 -4.472 -2.035 1.00 0.55 H new ATOM 0 HA ASP A 11 4.848 -4.935 -4.836 1.00 0.65 H new ATOM 0 HB2 ASP A 11 4.202 -6.260 -2.200 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.241 -6.559 -3.635 1.00 0.69 H new ATOM 150 N ASP A 12 3.086 -3.168 -4.703 1.00 0.69 N ATOM 151 CA ASP A 12 1.993 -2.198 -4.703 1.00 0.85 C ATOM 152 C ASP A 12 0.642 -2.886 -4.562 1.00 0.65 C ATOM 153 O ASP A 12 -0.236 -2.411 -3.841 1.00 0.75 O ATOM 154 CB ASP A 12 2.018 -1.377 -5.992 1.00 1.17 C ATOM 155 CG ASP A 12 1.052 -0.208 -5.966 1.00 1.59 C ATOM 156 OD1 ASP A 12 1.451 0.885 -5.513 1.00 2.02 O ATOM 157 OD2 ASP A 12 -0.099 -0.367 -6.429 1.00 2.01 O ATOM 0 H ASP A 12 3.650 -3.160 -5.553 1.00 0.69 H new ATOM 0 HA ASP A 12 2.133 -1.538 -3.847 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.028 -1.003 -6.159 1.00 1.17 H new ATOM 0 HB3 ASP A 12 1.774 -2.025 -6.834 1.00 1.17 H new ATOM 162 N LEU A 13 0.485 -4.017 -5.239 1.00 0.47 N ATOM 163 CA LEU A 13 -0.766 -4.759 -5.198 1.00 0.35 C ATOM 164 C LEU A 13 -1.044 -5.291 -3.798 1.00 0.27 C ATOM 165 O LEU A 13 -2.196 -5.429 -3.408 1.00 0.28 O ATOM 166 CB LEU A 13 -0.755 -5.914 -6.194 1.00 0.41 C ATOM 167 CG LEU A 13 -2.108 -6.608 -6.383 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.114 -5.659 -7.014 1.00 0.47 C ATOM 169 CD2 LEU A 13 -1.955 -7.863 -7.225 1.00 0.54 C ATOM 0 H LEU A 13 1.208 -4.439 -5.822 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.561 -4.066 -5.474 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.416 -5.540 -7.160 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.025 -6.654 -5.864 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.482 -6.899 -5.401 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.068 -6.171 -7.140 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.250 -4.791 -6.368 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.746 -5.333 -7.987 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -2.927 -8.340 -7.347 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.556 -7.598 -8.204 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.272 -8.553 -6.729 1.00 0.54 H new ATOM 181 N LYS A 14 0.012 -5.589 -3.048 1.00 0.27 N ATOM 182 CA LYS A 14 -0.139 -6.015 -1.661 1.00 0.29 C ATOM 183 C LYS A 14 -0.763 -4.901 -0.839 1.00 0.29 C ATOM 184 O LYS A 14 -1.667 -5.135 -0.039 1.00 0.31 O ATOM 185 CB LYS A 14 1.212 -6.389 -1.061 1.00 0.36 C ATOM 186 CG LYS A 14 1.702 -7.776 -1.439 1.00 0.98 C ATOM 187 CD LYS A 14 0.893 -8.863 -0.749 1.00 0.82 C ATOM 188 CE LYS A 14 0.997 -8.768 0.767 1.00 1.05 C ATOM 189 NZ LYS A 14 0.350 -9.923 1.440 1.00 1.82 N ATOM 0 H LYS A 14 0.977 -5.544 -3.375 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.788 -6.890 -1.643 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.953 -5.656 -1.379 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.145 -6.324 0.025 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.637 -7.904 -2.520 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.753 -7.877 -1.169 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.152 -8.783 -1.047 1.00 0.82 H new ATOM 0 HD3 LYS A 14 1.244 -9.841 -1.077 1.00 0.82 H new ATOM 0 HE2 LYS A 14 2.047 -8.721 1.057 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.531 -7.843 1.106 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 0.443 -9.821 2.471 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 -0.658 -9.954 1.184 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 0.811 -10.804 1.137 1.00 1.82 H new ATOM 203 N CYS A 15 -0.274 -3.687 -1.052 1.00 0.32 N ATOM 204 CA CYS A 15 -0.838 -2.517 -0.397 1.00 0.35 C ATOM 205 C CYS A 15 -2.284 -2.337 -0.838 1.00 0.27 C ATOM 206 O CYS A 15 -3.184 -2.158 -0.014 1.00 0.28 O ATOM 207 CB CYS A 15 -0.020 -1.268 -0.732 1.00 0.46 C ATOM 208 SG CYS A 15 -0.663 0.257 0.023 1.00 1.33 S ATOM 0 H CYS A 15 0.511 -3.488 -1.672 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.807 -2.664 0.683 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.008 -1.420 -0.403 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.007 -1.143 -1.814 1.00 0.46 H new ATOM 213 N HIS A 16 -2.496 -2.423 -2.147 1.00 0.23 N ATOM 214 CA HIS A 16 -3.827 -2.375 -2.729 1.00 0.20 C ATOM 215 C HIS A 16 -4.739 -3.393 -2.049 1.00 0.20 C ATOM 216 O HIS A 16 -5.795 -3.042 -1.529 1.00 0.22 O ATOM 217 CB HIS A 16 -3.727 -2.653 -4.236 1.00 0.25 C ATOM 218 CG HIS A 16 -5.036 -2.661 -4.965 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.551 -1.555 -5.599 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.924 -3.658 -5.176 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.700 -1.871 -6.162 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.950 -3.144 -5.927 1.00 0.37 N ATOM 0 H HIS A 16 -1.748 -2.528 -2.832 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.258 -1.385 -2.577 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.081 -1.900 -4.687 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.241 -3.618 -4.381 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.841 -4.674 -4.819 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.332 -1.199 -6.723 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.769 -3.660 -6.249 1.00 0.37 H new ATOM 231 N ASN A 17 -4.298 -4.644 -2.050 1.00 0.21 N ATOM 232 CA ASN A 17 -5.034 -5.760 -1.454 1.00 0.25 C ATOM 233 C ASN A 17 -5.319 -5.542 0.025 1.00 0.25 C ATOM 234 O ASN A 17 -6.382 -5.925 0.516 1.00 0.31 O ATOM 235 CB ASN A 17 -4.255 -7.065 -1.638 1.00 0.30 C ATOM 236 CG ASN A 17 -4.451 -7.672 -3.008 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.513 -7.530 -3.617 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.425 -8.343 -3.507 1.00 0.42 N ATOM 0 H ASN A 17 -3.410 -4.919 -2.468 1.00 0.21 H new ATOM 0 HA ASN A 17 -5.992 -5.822 -1.970 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.194 -6.876 -1.477 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.570 -7.781 -0.879 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.495 -8.768 -4.432 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.565 -8.435 -2.967 1.00 0.42 H new ATOM 245 N HIS A 18 -4.374 -4.939 0.736 1.00 0.24 N ATOM 246 CA HIS A 18 -4.565 -4.642 2.146 1.00 0.27 C ATOM 247 C HIS A 18 -5.763 -3.716 2.335 1.00 0.24 C ATOM 248 O HIS A 18 -6.612 -3.946 3.196 1.00 0.32 O ATOM 249 CB HIS A 18 -3.292 -4.020 2.747 1.00 0.31 C ATOM 250 CG HIS A 18 -3.548 -3.174 3.956 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.017 -3.677 5.151 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.448 -1.837 4.125 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.204 -2.682 6.000 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.861 -1.557 5.402 1.00 0.43 N ATOM 0 H HIS A 18 -3.472 -4.648 0.359 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.766 -5.575 2.673 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.599 -4.818 3.013 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.801 -3.412 1.987 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.106 -1.122 3.391 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.574 -2.774 7.010 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.897 -0.628 5.822 1.00 0.43 H new ATOM 263 N CYS A 19 -5.828 -2.680 1.516 1.00 0.17 N ATOM 264 CA CYS A 19 -6.900 -1.701 1.607 1.00 0.18 C ATOM 265 C CYS A 19 -8.229 -2.308 1.161 1.00 0.17 C ATOM 266 O CYS A 19 -9.293 -1.878 1.596 1.00 0.23 O ATOM 267 CB CYS A 19 -6.556 -0.474 0.765 1.00 0.21 C ATOM 268 SG CYS A 19 -4.874 0.167 1.063 1.00 0.43 S ATOM 0 H CYS A 19 -5.149 -2.494 0.778 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.006 -1.394 2.648 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.658 -0.728 -0.290 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.279 0.314 0.974 1.00 0.21 H new ATOM 273 N LYS A 20 -8.155 -3.333 0.313 1.00 0.22 N ATOM 274 CA LYS A 20 -9.351 -4.019 -0.178 1.00 0.30 C ATOM 275 C LYS A 20 -10.091 -4.692 0.971 1.00 0.32 C ATOM 276 O LYS A 20 -11.318 -4.813 0.957 1.00 0.42 O ATOM 277 CB LYS A 20 -8.974 -5.072 -1.223 1.00 0.43 C ATOM 278 CG LYS A 20 -8.161 -4.515 -2.375 1.00 0.58 C ATOM 279 CD LYS A 20 -8.976 -3.614 -3.274 1.00 0.37 C ATOM 280 CE LYS A 20 -9.915 -4.412 -4.159 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.904 -3.542 -4.848 1.00 0.98 N ATOM 0 H LYS A 20 -7.278 -3.708 -0.049 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.002 -3.274 -0.636 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.406 -5.867 -0.739 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -9.884 -5.525 -1.616 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.312 -3.957 -1.980 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.756 -5.339 -2.962 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.552 -2.917 -2.666 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.308 -3.018 -3.895 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -9.335 -4.960 -4.901 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -10.441 -5.152 -3.556 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.844 -3.684 -4.427 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.624 -2.546 -4.742 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -10.937 -3.786 -5.858 1.00 0.98 H new ATOM 295 N SER A 21 -9.332 -5.121 1.970 1.00 0.33 N ATOM 296 CA SER A 21 -9.893 -5.811 3.120 1.00 0.44 C ATOM 297 C SER A 21 -10.449 -4.820 4.142 1.00 0.40 C ATOM 298 O SER A 21 -11.081 -5.219 5.123 1.00 0.50 O ATOM 299 CB SER A 21 -8.823 -6.693 3.761 1.00 0.57 C ATOM 300 OG SER A 21 -8.282 -7.596 2.810 1.00 1.35 O ATOM 0 H SER A 21 -8.320 -5.001 2.005 1.00 0.33 H new ATOM 0 HA SER A 21 -10.719 -6.435 2.780 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.028 -6.070 4.171 1.00 0.57 H new ATOM 0 HB3 SER A 21 -9.254 -7.249 4.594 1.00 0.57 H new ATOM 0 HG SER A 21 -7.597 -8.151 3.239 1.00 1.35 H new ATOM 306 N ILE A 22 -10.225 -3.534 3.909 1.00 0.31 N ATOM 307 CA ILE A 22 -10.720 -2.508 4.811 1.00 0.32 C ATOM 308 C ILE A 22 -12.036 -1.943 4.283 1.00 0.32 C ATOM 309 O ILE A 22 -12.203 -1.803 3.070 1.00 0.36 O ATOM 310 CB ILE A 22 -9.699 -1.362 5.000 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.304 -1.915 5.298 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.135 -0.448 6.137 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.242 -0.846 5.379 1.00 0.41 C ATOM 0 H ILE A 22 -9.706 -3.179 3.106 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.880 -2.974 5.783 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.660 -0.793 4.071 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.331 -2.462 6.240 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.031 -2.630 4.522 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.407 0.354 6.259 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.111 -0.020 5.906 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.200 -1.022 7.061 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.278 -1.307 5.593 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.188 -0.314 4.429 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.493 -0.144 6.174 1.00 0.41 H new ATOM 325 N LYS A 23 -12.930 -1.609 5.224 1.00 0.36 N ATOM 326 CA LYS A 23 -14.313 -1.146 4.965 1.00 0.40 C ATOM 327 C LYS A 23 -14.657 -0.914 3.493 1.00 0.40 C ATOM 328 O LYS A 23 -15.080 -1.836 2.794 1.00 0.46 O ATOM 329 CB LYS A 23 -14.606 0.133 5.754 1.00 0.44 C ATOM 330 CG LYS A 23 -13.362 0.887 6.196 1.00 0.47 C ATOM 331 CD LYS A 23 -13.705 2.163 6.940 1.00 0.64 C ATOM 332 CE LYS A 23 -14.586 1.901 8.155 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.929 1.014 9.152 1.00 1.92 N ATOM 0 H LYS A 23 -12.710 -1.653 6.219 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.945 -1.970 5.298 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.219 0.793 5.141 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -15.195 -0.123 6.635 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.758 0.245 6.837 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.755 1.128 5.323 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.786 2.654 7.259 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -14.215 2.850 6.264 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.839 2.850 8.628 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.522 1.447 7.830 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -14.532 0.934 9.996 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -13.787 0.071 8.737 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -13.008 1.416 9.421 1.00 1.92 H new ATOM 347 N GLY A 24 -14.478 0.316 3.030 1.00 0.41 N ATOM 348 CA GLY A 24 -14.845 0.655 1.672 1.00 0.50 C ATOM 349 C GLY A 24 -13.706 1.286 0.911 1.00 0.39 C ATOM 350 O GLY A 24 -13.921 2.126 0.034 1.00 0.43 O ATOM 0 H GLY A 24 -14.085 1.085 3.573 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.172 -0.245 1.151 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.692 1.340 1.687 1.00 0.50 H new ATOM 354 N TYR A 25 -12.493 0.898 1.257 1.00 0.31 N ATOM 355 CA TYR A 25 -11.312 1.394 0.563 1.00 0.28 C ATOM 356 C TYR A 25 -11.216 0.755 -0.817 1.00 0.30 C ATOM 357 O TYR A 25 -11.402 -0.454 -0.973 1.00 0.43 O ATOM 358 CB TYR A 25 -10.044 1.106 1.368 1.00 0.30 C ATOM 359 CG TYR A 25 -9.969 1.822 2.705 1.00 0.33 C ATOM 360 CD1 TYR A 25 -11.016 2.625 3.129 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.861 1.701 3.538 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.968 3.287 4.339 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.804 2.360 4.751 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.801 3.118 5.160 1.00 0.46 C ATOM 365 OH TYR A 25 -9.806 3.810 6.352 1.00 0.54 O ATOM 0 H TYR A 25 -12.296 0.242 2.013 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.405 2.474 0.452 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -9.975 0.032 1.541 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.178 1.389 0.770 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.887 2.735 2.500 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.031 1.081 3.231 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.786 3.915 4.660 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.928 2.252 5.374 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.974 3.631 6.838 1.00 0.54 H new ATOM 375 N LYS A 26 -10.926 1.580 -1.812 1.00 0.24 N ATOM 376 CA LYS A 26 -10.919 1.149 -3.202 1.00 0.28 C ATOM 377 C LYS A 26 -9.609 0.467 -3.554 1.00 0.25 C ATOM 378 O LYS A 26 -9.590 -0.604 -4.161 1.00 0.29 O ATOM 379 CB LYS A 26 -11.138 2.356 -4.111 1.00 0.34 C ATOM 380 CG LYS A 26 -11.012 2.044 -5.596 1.00 0.45 C ATOM 381 CD LYS A 26 -11.666 3.117 -6.458 1.00 0.69 C ATOM 382 CE LYS A 26 -11.094 4.501 -6.189 1.00 1.03 C ATOM 383 NZ LYS A 26 -11.757 5.546 -7.015 1.00 1.74 N ATOM 0 H LYS A 26 -10.690 2.563 -1.680 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.725 0.430 -3.346 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.129 2.767 -3.919 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.416 3.130 -3.850 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.958 1.957 -5.861 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.473 1.079 -5.805 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.529 2.868 -7.510 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -12.740 3.127 -6.270 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -11.213 4.744 -5.133 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -10.024 4.498 -6.397 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -11.339 6.474 -6.802 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -11.622 5.329 -8.023 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -12.774 5.567 -6.798 1.00 1.74 H new ATOM 397 N GLY A 27 -8.516 1.096 -3.172 1.00 0.23 N ATOM 398 CA GLY A 27 -7.216 0.551 -3.467 1.00 0.25 C ATOM 399 C GLY A 27 -6.164 1.094 -2.535 1.00 0.22 C ATOM 400 O GLY A 27 -6.477 1.857 -1.618 1.00 0.23 O ATOM 0 H GLY A 27 -8.506 1.978 -2.660 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.249 -0.535 -3.386 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.947 0.786 -4.497 1.00 0.25 H new ATOM 404 N GLY A 28 -4.925 0.715 -2.775 1.00 0.22 N ATOM 405 CA GLY A 28 -3.844 1.159 -1.924 1.00 0.23 C ATOM 406 C GLY A 28 -2.551 1.315 -2.684 1.00 0.26 C ATOM 407 O GLY A 28 -2.317 0.611 -3.667 1.00 0.35 O ATOM 0 H GLY A 28 -4.645 0.107 -3.544 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.112 2.111 -1.466 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.704 0.443 -1.114 1.00 0.23 H new ATOM 411 N TYR A 29 -1.718 2.236 -2.237 1.00 0.30 N ATOM 412 CA TYR A 29 -0.441 2.487 -2.875 1.00 0.34 C ATOM 413 C TYR A 29 0.593 2.891 -1.841 1.00 0.31 C ATOM 414 O TYR A 29 0.265 3.483 -0.810 1.00 0.33 O ATOM 415 CB TYR A 29 -0.571 3.589 -3.931 1.00 0.39 C ATOM 416 CG TYR A 29 -0.852 4.964 -3.366 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.148 5.924 -3.285 1.00 0.75 C ATOM 418 CD2 TYR A 29 -2.120 5.298 -2.911 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.109 7.176 -2.764 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.386 6.548 -2.391 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.358 7.494 -2.338 1.00 0.69 C ATOM 422 OH TYR A 29 -1.643 8.727 -1.796 1.00 0.83 O ATOM 0 H TYR A 29 -1.906 2.827 -1.427 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.119 1.568 -3.364 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.350 3.629 -4.512 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.372 3.322 -4.621 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.142 5.687 -3.635 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.913 4.566 -2.965 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.685 7.904 -2.695 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.374 6.792 -2.030 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.586 8.943 -1.953 1.00 0.83 H new ATOM 432 N CYS A 30 1.838 2.566 -2.119 1.00 0.32 N ATOM 433 CA CYS A 30 2.930 2.942 -1.244 1.00 0.31 C ATOM 434 C CYS A 30 3.218 4.427 -1.418 1.00 0.28 C ATOM 435 O CYS A 30 3.542 4.882 -2.517 1.00 0.37 O ATOM 436 CB CYS A 30 4.165 2.103 -1.567 1.00 0.40 C ATOM 437 SG CYS A 30 3.767 0.371 -1.986 1.00 0.58 S ATOM 0 H CYS A 30 2.120 2.041 -2.946 1.00 0.32 H new ATOM 0 HA CYS A 30 2.657 2.756 -0.205 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.698 2.559 -2.401 1.00 0.40 H new ATOM 0 HB3 CYS A 30 4.840 2.117 -0.711 1.00 0.40 H new ATOM 442 N ALA A 31 3.069 5.189 -0.343 1.00 0.28 N ATOM 443 CA ALA A 31 3.156 6.638 -0.435 1.00 0.31 C ATOM 444 C ALA A 31 4.597 7.130 -0.365 1.00 0.33 C ATOM 445 O ALA A 31 5.016 7.952 -1.173 1.00 0.42 O ATOM 446 CB ALA A 31 2.316 7.292 0.650 1.00 0.34 C ATOM 0 H ALA A 31 2.889 4.831 0.595 1.00 0.28 H new ATOM 0 HA ALA A 31 2.762 6.926 -1.410 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.393 8.376 0.566 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.274 6.992 0.534 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.677 6.977 1.629 1.00 0.34 H new ATOM 452 N LYS A 32 5.360 6.618 0.588 1.00 0.34 N ATOM 453 CA LYS A 32 6.709 7.114 0.814 1.00 0.41 C ATOM 454 C LYS A 32 7.750 6.011 0.683 1.00 0.48 C ATOM 455 O LYS A 32 8.328 5.572 1.677 1.00 0.64 O ATOM 456 CB LYS A 32 6.815 7.771 2.185 1.00 0.59 C ATOM 457 CG LYS A 32 5.873 8.947 2.355 1.00 0.92 C ATOM 458 CD LYS A 32 6.445 9.954 3.325 1.00 1.32 C ATOM 459 CE LYS A 32 5.506 11.131 3.533 1.00 2.16 C ATOM 460 NZ LYS A 32 5.252 11.872 2.271 1.00 2.82 N ATOM 0 H LYS A 32 5.072 5.865 1.213 1.00 0.34 H new ATOM 0 HA LYS A 32 6.913 7.857 0.043 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.603 7.029 2.954 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.840 8.108 2.342 1.00 0.59 H new ATOM 0 HG2 LYS A 32 5.699 9.423 1.390 1.00 0.92 H new ATOM 0 HG3 LYS A 32 4.906 8.596 2.716 1.00 0.92 H new ATOM 0 HD2 LYS A 32 6.638 9.469 4.282 1.00 1.32 H new ATOM 0 HD3 LYS A 32 7.404 10.315 2.952 1.00 1.32 H new ATOM 0 HE2 LYS A 32 4.560 10.772 3.939 1.00 2.16 H new ATOM 0 HE3 LYS A 32 5.933 11.809 4.272 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 4.780 12.773 2.487 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 6.155 12.061 1.791 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 4.643 11.302 1.650 1.00 2.82 H new ATOM 474 N GLY A 33 7.965 5.548 -0.538 1.00 0.61 N ATOM 475 CA GLY A 33 9.053 4.629 -0.801 1.00 0.86 C ATOM 476 C GLY A 33 8.781 3.240 -0.276 1.00 0.91 C ATOM 477 O GLY A 33 9.630 2.638 0.373 1.00 1.69 O ATOM 0 H GLY A 33 7.404 5.793 -1.354 1.00 0.61 H new ATOM 0 HA2 GLY A 33 9.229 4.579 -1.875 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.966 5.013 -0.346 1.00 0.86 H new ATOM 481 N GLY A 34 7.582 2.743 -0.530 1.00 0.50 N ATOM 482 CA GLY A 34 7.236 1.391 -0.136 1.00 0.52 C ATOM 483 C GLY A 34 6.807 1.269 1.313 1.00 0.55 C ATOM 484 O GLY A 34 5.982 0.423 1.651 1.00 0.89 O ATOM 0 H GLY A 34 6.837 3.253 -1.004 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.430 1.031 -0.776 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.094 0.741 -0.308 1.00 0.52 H new ATOM 488 N PHE A 35 7.368 2.112 2.166 1.00 0.52 N ATOM 489 CA PHE A 35 7.136 2.034 3.603 1.00 0.61 C ATOM 490 C PHE A 35 5.652 2.068 3.958 1.00 0.63 C ATOM 491 O PHE A 35 5.092 1.079 4.434 1.00 1.09 O ATOM 492 CB PHE A 35 7.864 3.174 4.312 1.00 0.65 C ATOM 493 CG PHE A 35 9.352 2.994 4.352 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.160 3.636 3.432 1.00 0.72 C ATOM 495 CD2 PHE A 35 9.942 2.189 5.311 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.531 3.478 3.466 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.313 2.027 5.351 1.00 1.03 C ATOM 498 CZ PHE A 35 12.105 2.649 4.427 1.00 0.93 C ATOM 0 H PHE A 35 7.994 2.867 1.885 1.00 0.52 H new ATOM 0 HA PHE A 35 7.529 1.075 3.940 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.632 4.113 3.809 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.488 3.258 5.332 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.714 4.268 2.678 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.323 1.682 6.036 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.155 3.994 2.752 1.00 0.83 H new ATOM 0 HE2 PHE A 35 11.760 1.407 6.114 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.174 2.498 4.442 1.00 0.93 H new ATOM 508 N VAL A 36 5.022 3.203 3.718 1.00 0.40 N ATOM 509 CA VAL A 36 3.645 3.410 4.132 1.00 0.41 C ATOM 510 C VAL A 36 2.651 3.023 3.040 1.00 0.40 C ATOM 511 O VAL A 36 2.790 3.415 1.877 1.00 0.52 O ATOM 512 CB VAL A 36 3.417 4.869 4.576 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.022 5.832 3.575 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.936 5.158 4.782 1.00 0.79 C ATOM 0 H VAL A 36 5.443 3.998 3.237 1.00 0.40 H new ATOM 0 HA VAL A 36 3.467 2.753 4.983 1.00 0.41 H new ATOM 0 HB VAL A 36 3.918 5.011 5.534 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.851 6.856 3.906 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.094 5.650 3.497 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.557 5.683 2.600 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.808 6.194 5.095 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.399 4.992 3.848 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.540 4.495 5.551 1.00 0.79 H new ATOM 524 N CYS A 37 1.656 2.248 3.442 1.00 0.37 N ATOM 525 CA CYS A 37 0.589 1.806 2.567 1.00 0.39 C ATOM 526 C CYS A 37 -0.628 2.710 2.733 1.00 0.36 C ATOM 527 O CYS A 37 -1.411 2.560 3.676 1.00 0.44 O ATOM 528 CB CYS A 37 0.219 0.359 2.900 1.00 0.49 C ATOM 529 SG CYS A 37 -1.148 -0.308 1.908 1.00 1.27 S ATOM 0 H CYS A 37 1.568 1.905 4.399 1.00 0.37 H new ATOM 0 HA CYS A 37 0.927 1.859 1.532 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.097 -0.271 2.757 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -0.049 0.298 3.955 1.00 0.49 H new ATOM 534 N LYS A 38 -0.760 3.669 1.837 1.00 0.32 N ATOM 535 CA LYS A 38 -1.876 4.601 1.870 1.00 0.34 C ATOM 536 C LYS A 38 -3.037 4.058 1.044 1.00 0.31 C ATOM 537 O LYS A 38 -2.835 3.443 -0.001 1.00 0.40 O ATOM 538 CB LYS A 38 -1.430 5.971 1.350 1.00 0.41 C ATOM 539 CG LYS A 38 -2.360 7.117 1.710 1.00 0.61 C ATOM 540 CD LYS A 38 -3.424 7.317 0.655 1.00 0.83 C ATOM 541 CE LYS A 38 -4.317 8.510 0.957 1.00 0.71 C ATOM 542 NZ LYS A 38 -5.105 8.320 2.203 1.00 1.49 N ATOM 0 H LYS A 38 -0.104 3.825 1.071 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.214 4.718 2.900 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.437 6.189 1.743 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.339 5.921 0.265 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.832 6.916 2.672 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -1.782 8.034 1.824 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -2.948 7.458 -0.316 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -4.035 6.417 0.583 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.704 9.406 1.050 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.997 8.674 0.121 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -5.748 9.127 2.333 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -5.659 7.443 2.133 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -4.459 8.257 3.016 1.00 1.49 H new ATOM 556 N CYS A 39 -4.247 4.308 1.511 1.00 0.27 N ATOM 557 CA CYS A 39 -5.446 3.761 0.888 1.00 0.23 C ATOM 558 C CYS A 39 -6.401 4.883 0.506 1.00 0.29 C ATOM 559 O CYS A 39 -6.352 5.968 1.091 1.00 0.36 O ATOM 560 CB CYS A 39 -6.156 2.805 1.848 1.00 0.21 C ATOM 561 SG CYS A 39 -5.091 1.512 2.566 1.00 0.32 S ATOM 0 H CYS A 39 -4.429 4.892 2.327 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.146 3.218 -0.008 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.595 3.386 2.659 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.979 2.325 1.318 1.00 0.21 H new ATOM 566 N TYR A 40 -7.276 4.625 -0.456 1.00 0.30 N ATOM 567 CA TYR A 40 -8.243 5.620 -0.880 1.00 0.39 C ATOM 568 C TYR A 40 -9.624 4.993 -1.023 1.00 0.44 C ATOM 569 O TYR A 40 -10.559 5.460 -0.344 1.00 1.15 O ATOM 570 CB TYR A 40 -7.794 6.302 -2.181 1.00 0.46 C ATOM 571 CG TYR A 40 -7.257 5.364 -3.245 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.904 5.055 -3.304 1.00 0.49 C ATOM 573 CD2 TYR A 40 -8.098 4.799 -4.196 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.405 4.212 -4.279 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.606 3.953 -5.171 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.261 3.664 -5.207 1.00 0.51 C ATOM 577 OH TYR A 40 -5.770 2.824 -6.179 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.760 4.008 -1.772 1.00 1.15 O ATOM 0 H TYR A 40 -7.334 3.737 -0.955 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.305 6.392 -0.113 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.639 6.852 -2.596 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -7.023 7.035 -1.942 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -5.230 5.481 -2.575 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -9.154 5.025 -4.173 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.350 3.985 -4.312 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -8.274 3.521 -5.901 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.505 2.523 -6.753 1.00 0.58 H new