USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 hydrogens (9 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 NoAdj-H: A 24 SME H : A 24 SME N : A 23 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -145:sc= 1.24 (180deg=0.0826) USER MOD Single : A 15 ASN : amide:sc= -0.688 K(o=-0.69,f=-4.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 131:sc= -0.34 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.413 -0.100 -1.614 1.00 1.91 N ATOM 2 CA PHE A 1 -8.535 1.005 -0.628 1.00 1.58 C ATOM 3 C PHE A 1 -7.271 1.858 -0.608 1.00 1.22 C ATOM 4 O PHE A 1 -6.157 1.339 -0.637 1.00 1.22 O ATOM 5 CB PHE A 1 -8.804 0.438 0.769 1.00 1.51 C ATOM 6 CG PHE A 1 -7.762 -0.539 1.235 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.796 -1.859 0.818 1.00 1.63 C ATOM 8 CD2 PHE A 1 -6.752 -0.137 2.094 1.00 0.98 C ATOM 9 CE1 PHE A 1 -6.841 -2.761 1.246 1.00 1.89 C ATOM 10 CE2 PHE A 1 -5.794 -1.035 2.527 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.839 -2.348 2.102 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.340 -0.279 -2.051 1.00 1.91 H new ATOM 0 H2 PHE A 1 -7.729 0.166 -2.351 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.085 -0.961 -1.132 1.00 1.91 H new ATOM 0 HA PHE A 1 -9.372 1.636 -0.926 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -8.861 1.261 1.481 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -9.777 -0.053 0.771 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.579 -2.187 0.150 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -6.713 0.889 2.429 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -6.878 -3.787 0.912 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -5.012 -0.710 3.197 1.00 1.21 H new ATOM 0 HZ PHE A 1 -5.092 -3.051 2.439 1.00 1.67 H new ATOM 23 N PHE A 2 -7.458 3.173 -0.562 1.00 1.12 N ATOM 24 CA PHE A 2 -6.338 4.108 -0.541 1.00 0.89 C ATOM 25 C PHE A 2 -5.435 3.858 0.662 1.00 0.68 C ATOM 26 O PHE A 2 -5.909 3.735 1.791 1.00 0.76 O ATOM 27 CB PHE A 2 -6.855 5.547 -0.511 1.00 1.09 C ATOM 28 CG PHE A 2 -7.742 5.839 0.665 1.00 1.83 C ATOM 29 CD1 PHE A 2 -7.205 6.295 1.858 1.00 2.03 C ATOM 30 CD2 PHE A 2 -9.112 5.656 0.578 1.00 2.76 C ATOM 31 CE1 PHE A 2 -8.018 6.563 2.943 1.00 2.97 C ATOM 32 CE2 PHE A 2 -9.931 5.923 1.659 1.00 3.82 C ATOM 33 CZ PHE A 2 -9.383 6.377 2.843 1.00 3.88 C ATOM 0 H PHE A 2 -8.376 3.616 -0.539 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.752 3.953 -1.447 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.006 6.230 -0.494 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.406 5.746 -1.430 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -6.138 6.443 1.941 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -9.545 5.301 -0.345 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -7.587 6.917 3.868 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -10.998 5.777 1.578 1.00 3.82 H new ATOM 0 HZ PHE A 2 -10.021 6.586 3.689 1.00 3.88 H new ATOM 43 N CYS A 3 -4.130 3.787 0.412 1.00 0.57 N ATOM 44 CA CYS A 3 -3.159 3.559 1.477 1.00 0.57 C ATOM 45 C CYS A 3 -2.191 4.735 1.593 1.00 0.61 C ATOM 46 O CYS A 3 -2.066 5.536 0.667 1.00 0.99 O ATOM 47 CB CYS A 3 -2.392 2.260 1.230 1.00 0.93 C ATOM 48 SG CYS A 3 -3.337 0.754 1.627 1.00 1.70 S ATOM 0 H CYS A 3 -3.722 3.884 -0.518 1.00 0.57 H new ATOM 0 HA CYS A 3 -3.701 3.471 2.418 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -2.090 2.222 0.183 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.479 2.271 1.825 1.00 0.93 H new ATOM 53 N PRO A 4 -1.493 4.856 2.735 1.00 0.70 N ATOM 54 CA PRO A 4 -0.545 5.953 2.967 1.00 1.04 C ATOM 55 C PRO A 4 0.550 6.019 1.908 1.00 1.10 C ATOM 56 O PRO A 4 0.654 6.998 1.167 1.00 1.34 O ATOM 57 CB PRO A 4 0.066 5.627 4.334 1.00 1.45 C ATOM 58 CG PRO A 4 -0.910 4.717 4.992 1.00 1.44 C ATOM 59 CD PRO A 4 -1.566 3.938 3.886 1.00 0.96 C ATOM 0 HA PRO A 4 -1.043 6.922 2.925 1.00 1.04 H new ATOM 0 HB2 PRO A 4 1.039 5.148 4.226 1.00 1.45 H new ATOM 0 HB3 PRO A 4 0.219 6.532 4.922 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.409 4.050 5.694 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.648 5.283 5.561 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.043 3.002 3.688 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.597 3.681 4.131 1.00 0.96 H new ATOM 67 N PHE A 5 1.362 4.971 1.841 1.00 1.14 N ATOM 68 CA PHE A 5 2.464 4.914 0.886 1.00 1.43 C ATOM 69 C PHE A 5 2.753 3.475 0.468 1.00 1.59 C ATOM 70 O PHE A 5 2.796 3.161 -0.720 1.00 1.55 O ATOM 71 CB PHE A 5 3.719 5.545 1.501 1.00 1.70 C ATOM 72 CG PHE A 5 3.760 5.443 3.002 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.118 6.386 3.786 1.00 2.16 C ATOM 74 CD2 PHE A 5 4.425 4.398 3.624 1.00 1.96 C ATOM 75 CE1 PHE A 5 3.135 6.290 5.164 1.00 2.54 C ATOM 76 CE2 PHE A 5 4.449 4.299 5.003 1.00 2.35 C ATOM 77 CZ PHE A 5 3.801 5.245 5.773 1.00 2.60 C ATOM 0 H PHE A 5 1.279 4.148 2.437 1.00 1.14 H new ATOM 0 HA PHE A 5 2.176 5.474 -0.004 1.00 1.43 H new ATOM 0 HB2 PHE A 5 4.602 5.059 1.086 1.00 1.70 H new ATOM 0 HB3 PHE A 5 3.768 6.595 1.213 1.00 1.70 H new ATOM 0 HD1 PHE A 5 2.598 7.207 3.315 1.00 2.16 H new ATOM 0 HD2 PHE A 5 4.929 3.654 3.026 1.00 1.96 H new ATOM 0 HE1 PHE A 5 2.628 7.031 5.764 1.00 2.54 H new ATOM 0 HE2 PHE A 5 4.974 3.483 5.477 1.00 2.35 H new ATOM 0 HZ PHE A 5 3.815 5.167 6.850 1.00 2.60 H new ATOM 87 N GLY A 6 2.949 2.606 1.454 1.00 2.04 N ATOM 88 CA GLY A 6 3.230 1.212 1.168 1.00 2.45 C ATOM 89 C GLY A 6 2.035 0.319 1.431 1.00 2.10 C ATOM 90 O GLY A 6 0.891 0.772 1.381 1.00 1.85 O ATOM 0 H GLY A 6 2.918 2.842 2.446 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.534 1.111 0.126 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.070 0.880 1.778 1.00 2.45 H new ATOM 94 N CYS A 7 2.297 -0.954 1.712 1.00 2.17 N ATOM 95 CA CYS A 7 1.229 -1.909 1.984 1.00 1.90 C ATOM 96 C CYS A 7 0.900 -1.957 3.475 1.00 1.77 C ATOM 97 O CYS A 7 0.642 -3.025 4.029 1.00 1.94 O ATOM 98 CB CYS A 7 1.618 -3.302 1.479 1.00 2.12 C ATOM 99 SG CYS A 7 2.896 -4.144 2.470 1.00 2.20 S ATOM 0 H CYS A 7 3.237 -1.347 1.757 1.00 2.17 H new ATOM 0 HA CYS A 7 0.337 -1.578 1.452 1.00 1.90 H new ATOM 0 HB2 CYS A 7 0.725 -3.927 1.456 1.00 2.12 H new ATOM 0 HB3 CYS A 7 1.973 -3.215 0.452 1.00 2.12 H new ATOM 104 N ALA A 8 0.911 -0.793 4.120 1.00 2.01 N ATOM 105 CA ALA A 8 0.615 -0.704 5.545 1.00 2.15 C ATOM 106 C ALA A 8 -0.792 -1.205 5.847 1.00 1.86 C ATOM 107 O ALA A 8 -1.775 -0.676 5.329 1.00 2.17 O ATOM 108 CB ALA A 8 0.782 0.728 6.029 1.00 2.55 C ATOM 0 H ALA A 8 1.122 0.101 3.677 1.00 2.01 H new ATOM 0 HA ALA A 8 1.321 -1.342 6.078 1.00 2.15 H new ATOM 0 HB1 ALA A 8 0.558 0.780 7.094 1.00 2.55 H new ATOM 0 HB2 ALA A 8 1.808 1.053 5.858 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.100 1.379 5.482 1.00 2.55 H new ATOM 114 N LEU A 9 -0.882 -2.229 6.689 1.00 1.84 N ATOM 115 CA LEU A 9 -2.170 -2.803 7.059 1.00 1.78 C ATOM 116 C LEU A 9 -2.896 -3.338 5.828 1.00 1.36 C ATOM 117 O LEU A 9 -4.126 -3.376 5.785 1.00 1.51 O ATOM 118 CB LEU A 9 -3.033 -1.752 7.764 1.00 2.26 C ATOM 119 CG LEU A 9 -4.295 -2.289 8.440 1.00 2.99 C ATOM 120 CD1 LEU A 9 -3.941 -3.358 9.462 1.00 3.77 C ATOM 121 CD2 LEU A 9 -5.067 -1.155 9.100 1.00 3.11 C ATOM 0 H LEU A 9 -0.078 -2.678 7.128 1.00 1.84 H new ATOM 0 HA LEU A 9 -1.993 -3.633 7.742 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.424 -1.250 8.516 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.325 -0.997 7.034 1.00 2.26 H new ATOM 0 HG LEU A 9 -4.929 -2.741 7.677 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -4.852 -3.728 9.932 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.429 -4.182 8.964 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.287 -2.932 10.223 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -5.963 -1.554 9.577 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.439 -0.676 9.851 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -5.353 -0.422 8.345 1.00 3.11 H new ATOM 133 N VAL A 10 -2.126 -3.752 4.826 1.00 1.09 N ATOM 134 CA VAL A 10 -2.698 -4.285 3.596 1.00 0.95 C ATOM 135 C VAL A 10 -2.459 -5.791 3.486 1.00 0.86 C ATOM 136 O VAL A 10 -3.365 -6.588 3.729 1.00 1.06 O ATOM 137 CB VAL A 10 -2.118 -3.578 2.354 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.784 -4.083 1.083 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.271 -2.070 2.482 1.00 1.63 C ATOM 0 H VAL A 10 -1.106 -3.728 4.842 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.771 -4.098 3.635 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.055 -3.812 2.291 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.358 -3.570 0.221 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.617 -5.156 0.986 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.855 -3.886 1.130 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.857 -1.586 1.598 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -3.328 -1.818 2.572 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.738 -1.724 3.368 1.00 1.63 H new ATOM 149 N ASP A 11 -1.238 -6.176 3.122 1.00 0.96 N ATOM 150 CA ASP A 11 -0.893 -7.589 2.991 1.00 1.15 C ATOM 151 C ASP A 11 0.578 -7.816 3.286 1.00 1.38 C ATOM 152 O ASP A 11 1.203 -8.719 2.727 1.00 1.99 O ATOM 153 CB ASP A 11 -1.206 -8.089 1.583 1.00 1.49 C ATOM 154 CG ASP A 11 -1.358 -9.597 1.525 1.00 2.11 C ATOM 155 OD1 ASP A 11 -0.343 -10.288 1.300 1.00 2.90 O ATOM 156 OD2 ASP A 11 -2.494 -10.085 1.703 1.00 2.07 O ATOM 0 H ASP A 11 -0.474 -5.533 2.913 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.491 -8.144 3.714 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.124 -7.620 1.230 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -0.410 -7.781 0.906 1.00 1.49 H new ATOM 161 N CYS A 12 1.129 -6.996 4.165 1.00 1.17 N ATOM 162 CA CYS A 12 2.538 -7.103 4.521 1.00 1.51 C ATOM 163 C CYS A 12 2.954 -6.018 5.513 1.00 1.88 C ATOM 164 O CYS A 12 3.835 -6.236 6.344 1.00 2.20 O ATOM 165 CB CYS A 12 3.421 -7.053 3.264 1.00 1.32 C ATOM 166 SG CYS A 12 2.742 -6.078 1.875 1.00 1.76 S ATOM 0 H CYS A 12 0.626 -6.250 4.645 1.00 1.17 H new ATOM 0 HA CYS A 12 2.680 -8.067 5.009 1.00 1.51 H new ATOM 0 HB2 CYS A 12 4.392 -6.639 3.537 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.595 -8.073 2.921 1.00 1.32 H new ATOM 171 N GLY A 13 2.320 -4.853 5.426 1.00 2.07 N ATOM 172 CA GLY A 13 2.642 -3.767 6.336 1.00 2.67 C ATOM 173 C GLY A 13 3.728 -2.850 5.805 1.00 2.12 C ATOM 174 O GLY A 13 4.287 -3.098 4.740 1.00 1.94 O ATOM 0 H GLY A 13 1.591 -4.641 4.744 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.742 -3.182 6.528 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.961 -4.184 7.291 1.00 2.67 H new ATOM 178 N PRO A 14 4.053 -1.772 6.541 1.00 2.13 N ATOM 179 CA PRO A 14 5.084 -0.812 6.128 1.00 2.09 C ATOM 180 C PRO A 14 6.486 -1.415 6.164 1.00 2.16 C ATOM 181 O PRO A 14 7.339 -0.988 6.943 1.00 2.62 O ATOM 182 CB PRO A 14 4.957 0.313 7.158 1.00 2.47 C ATOM 183 CG PRO A 14 4.363 -0.338 8.357 1.00 2.68 C ATOM 184 CD PRO A 14 3.443 -1.404 7.832 1.00 2.57 C ATOM 0 HA PRO A 14 4.944 -0.482 5.099 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.928 0.752 7.386 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.322 1.118 6.789 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.137 -0.768 8.992 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.818 0.385 8.964 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.388 -2.257 8.509 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.427 -1.031 7.705 1.00 2.57 H new ATOM 192 N ASN A 15 6.715 -2.411 5.316 1.00 1.89 N ATOM 193 CA ASN A 15 8.012 -3.075 5.247 1.00 2.09 C ATOM 194 C ASN A 15 8.283 -3.597 3.839 1.00 1.59 C ATOM 195 O ASN A 15 9.379 -3.426 3.304 1.00 1.59 O ATOM 196 CB ASN A 15 8.077 -4.221 6.259 1.00 2.59 C ATOM 197 CG ASN A 15 6.839 -5.096 6.225 1.00 2.94 C ATOM 198 OD1 ASN A 15 6.787 -6.092 5.505 1.00 3.03 O ATOM 199 ND2 ASN A 15 5.834 -4.726 7.009 1.00 3.74 N ATOM 0 H ASN A 15 6.019 -2.777 4.666 1.00 1.89 H new ATOM 0 HA ASN A 15 8.782 -2.344 5.493 1.00 2.09 H new ATOM 0 HB2 ASN A 15 8.956 -4.832 6.055 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.200 -3.810 7.261 1.00 2.59 H new ATOM 0 HD21 ASN A 15 4.975 -5.276 7.031 1.00 3.74 H new ATOM 0 HD22 ASN A 15 5.921 -3.892 7.590 1.00 3.74 H new ATOM 206 N ARG A 16 7.280 -4.234 3.241 1.00 1.32 N ATOM 207 CA ARG A 16 7.413 -4.775 1.893 1.00 0.97 C ATOM 208 C ARG A 16 6.855 -3.799 0.858 1.00 1.13 C ATOM 209 O ARG A 16 5.848 -3.135 1.100 1.00 1.54 O ATOM 210 CB ARG A 16 6.689 -6.118 1.785 1.00 0.97 C ATOM 211 CG ARG A 16 7.359 -7.235 2.569 1.00 1.66 C ATOM 212 CD ARG A 16 6.557 -8.524 2.500 1.00 1.96 C ATOM 213 NE ARG A 16 7.179 -9.597 3.271 1.00 2.70 N ATOM 214 CZ ARG A 16 6.622 -10.791 3.463 1.00 3.42 C ATOM 215 NH1 ARG A 16 5.433 -11.068 2.942 1.00 3.70 N ATOM 216 NH2 ARG A 16 7.256 -11.711 4.177 1.00 4.27 N ATOM 0 H ARG A 16 6.367 -4.388 3.669 1.00 1.32 H new ATOM 0 HA ARG A 16 8.474 -4.925 1.692 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.665 -5.999 2.140 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.630 -6.406 0.735 1.00 0.97 H new ATOM 0 HG2 ARG A 16 8.361 -7.407 2.175 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.474 -6.932 3.610 1.00 1.66 H new ATOM 0 HD2 ARG A 16 5.550 -8.345 2.876 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.459 -8.835 1.460 1.00 1.96 H new ATOM 0 HE ARG A 16 8.094 -9.421 3.687 1.00 2.70 H new ATOM 0 HH11 ARG A 16 4.941 -10.364 2.391 1.00 3.70 H new ATOM 0 HH12 ARG A 16 5.011 -11.984 3.092 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.170 -11.504 4.579 1.00 4.27 H new ATOM 0 HH22 ARG A 16 6.829 -12.626 4.324 1.00 4.27 H new ATOM 230 N PRO A 17 7.509 -3.701 -0.314 1.00 1.34 N ATOM 231 CA PRO A 17 7.075 -2.799 -1.387 1.00 1.75 C ATOM 232 C PRO A 17 5.823 -3.299 -2.099 1.00 1.40 C ATOM 233 O PRO A 17 5.684 -4.491 -2.371 1.00 1.74 O ATOM 234 CB PRO A 17 8.267 -2.795 -2.345 1.00 2.56 C ATOM 235 CG PRO A 17 8.917 -4.120 -2.139 1.00 2.62 C ATOM 236 CD PRO A 17 8.720 -4.457 -0.686 1.00 1.72 C ATOM 0 HA PRO A 17 6.808 -1.813 -1.007 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.945 -2.668 -3.378 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.953 -1.978 -2.122 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.468 -4.879 -2.780 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.977 -4.078 -2.390 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.585 -5.528 -0.538 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.579 -4.158 -0.085 1.00 1.72 H new ATOM 244 N CYS A 18 4.915 -2.376 -2.401 1.00 1.44 N ATOM 245 CA CYS A 18 3.672 -2.716 -3.085 1.00 1.36 C ATOM 246 C CYS A 18 3.617 -2.052 -4.457 1.00 1.33 C ATOM 247 O CYS A 18 4.485 -1.250 -4.802 1.00 2.27 O ATOM 248 CB CYS A 18 2.472 -2.280 -2.244 1.00 2.19 C ATOM 249 SG CYS A 18 1.053 -3.418 -2.336 1.00 2.85 S ATOM 0 H CYS A 18 5.017 -1.385 -2.182 1.00 1.44 H new ATOM 0 HA CYS A 18 3.637 -3.797 -3.220 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.784 -2.188 -1.204 1.00 2.19 H new ATOM 0 HB3 CYS A 18 2.153 -1.290 -2.570 1.00 2.19 H new ATOM 254 N ARG A 19 2.594 -2.388 -5.235 1.00 0.99 N ATOM 255 CA ARG A 19 2.437 -1.821 -6.571 1.00 1.62 C ATOM 256 C ARG A 19 1.373 -0.732 -6.573 1.00 1.24 C ATOM 257 O ARG A 19 0.212 -0.983 -6.894 1.00 1.80 O ATOM 258 CB ARG A 19 2.073 -2.909 -7.582 1.00 2.73 C ATOM 259 CG ARG A 19 3.242 -3.797 -7.978 1.00 3.50 C ATOM 260 CD ARG A 19 3.824 -4.524 -6.777 1.00 4.02 C ATOM 261 NE ARG A 19 4.881 -5.456 -7.163 1.00 4.81 N ATOM 262 CZ ARG A 19 5.728 -6.014 -6.302 1.00 5.57 C ATOM 263 NH1 ARG A 19 5.647 -5.735 -5.006 1.00 5.63 N ATOM 264 NH2 ARG A 19 6.660 -6.851 -6.736 1.00 6.47 N ATOM 0 H ARG A 19 1.864 -3.047 -4.966 1.00 0.99 H new ATOM 0 HA ARG A 19 3.390 -1.379 -6.861 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.282 -3.531 -7.163 1.00 2.73 H new ATOM 0 HB3 ARG A 19 1.667 -2.438 -8.477 1.00 2.73 H new ATOM 0 HG2 ARG A 19 2.912 -4.524 -8.720 1.00 3.50 H new ATOM 0 HG3 ARG A 19 4.017 -3.191 -8.448 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.222 -3.796 -6.070 1.00 4.02 H new ATOM 0 HD3 ARG A 19 3.031 -5.067 -6.262 1.00 4.02 H new ATOM 0 HE ARG A 19 4.975 -5.693 -8.151 1.00 4.81 H new ATOM 0 HH11 ARG A 19 4.933 -5.090 -4.667 1.00 5.63 H new ATOM 0 HH12 ARG A 19 6.299 -6.165 -4.350 1.00 5.63 H new ATOM 0 HH21 ARG A 19 6.728 -7.067 -7.730 1.00 6.47 H new ATOM 0 HH22 ARG A 19 7.309 -7.278 -6.075 1.00 6.47 H new ATOM 278 N ASP A 20 1.779 0.480 -6.213 1.00 0.93 N ATOM 279 CA ASP A 20 0.863 1.611 -6.169 1.00 1.08 C ATOM 280 C ASP A 20 0.910 2.401 -7.472 1.00 0.84 C ATOM 281 O ASP A 20 1.984 2.669 -8.011 1.00 1.04 O ATOM 282 CB ASP A 20 1.208 2.527 -4.993 1.00 2.00 C ATOM 283 CG ASP A 20 2.613 3.087 -5.090 1.00 2.82 C ATOM 284 OD1 ASP A 20 3.547 2.441 -4.568 1.00 3.19 O ATOM 285 OD2 ASP A 20 2.781 4.170 -5.687 1.00 3.46 O ATOM 0 H ASP A 20 2.738 0.704 -5.947 1.00 0.93 H new ATOM 0 HA ASP A 20 -0.147 1.223 -6.036 1.00 1.08 H new ATOM 0 HB2 ASP A 20 0.494 3.349 -4.955 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.105 1.972 -4.061 1.00 2.00 H new ATOM 290 N THR A 21 -0.263 2.772 -7.973 1.00 0.99 N ATOM 291 CA THR A 21 -0.359 3.538 -9.209 1.00 1.20 C ATOM 292 C THR A 21 -0.328 5.036 -8.923 1.00 1.03 C ATOM 293 O THR A 21 0.065 5.834 -9.773 1.00 1.48 O ATOM 294 CB THR A 21 -1.649 3.202 -9.982 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.705 3.959 -11.197 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.880 3.495 -9.138 1.00 2.19 C ATOM 0 H THR A 21 -1.161 2.554 -7.541 1.00 0.99 H new ATOM 0 HA THR A 21 0.501 3.265 -9.821 1.00 1.20 H new ATOM 0 HB THR A 21 -1.636 2.138 -10.218 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.527 3.738 -11.682 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.777 3.250 -9.706 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.850 2.894 -8.229 1.00 2.19 H new ATOM 0 HG23 THR A 21 -2.896 4.552 -8.873 1.00 2.19 H new ATOM 304 N GLY A 22 -0.745 5.408 -7.716 1.00 0.81 N ATOM 305 CA GLY A 22 -0.754 6.806 -7.328 1.00 0.92 C ATOM 306 C GLY A 22 -0.527 6.984 -5.840 1.00 0.88 C ATOM 307 O GLY A 22 0.002 6.091 -5.177 1.00 1.14 O ATOM 0 H GLY A 22 -1.077 4.764 -6.999 1.00 0.81 H new ATOM 0 HA2 GLY A 22 0.020 7.340 -7.879 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -1.709 7.253 -7.605 1.00 0.92 H new ATOM 311 N PHE A 23 -0.925 8.136 -5.312 1.00 1.07 N ATOM 312 CA PHE A 23 -0.761 8.418 -3.884 1.00 1.36 C ATOM 313 C PHE A 23 -1.988 7.970 -3.094 1.00 1.25 C ATOM 314 O PHE A 23 -2.479 8.693 -2.226 1.00 1.95 O ATOM 315 CB PHE A 23 -0.507 9.911 -3.661 1.00 1.93 C ATOM 316 CG PHE A 23 -1.180 10.770 -4.685 1.00 2.13 C ATOM 317 CD1 PHE A 23 -2.500 11.155 -4.527 1.00 2.21 C ATOM 318 CD2 PHE A 23 -0.500 11.160 -5.826 1.00 2.69 C ATOM 319 CE1 PHE A 23 -3.129 11.915 -5.491 1.00 2.67 C ATOM 320 CE2 PHE A 23 -1.121 11.924 -6.788 1.00 3.30 C ATOM 321 CZ PHE A 23 -2.437 12.299 -6.622 1.00 3.20 C ATOM 0 H PHE A 23 -1.362 8.888 -5.845 1.00 1.07 H new ATOM 0 HA PHE A 23 0.101 7.855 -3.526 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -0.860 10.191 -2.669 1.00 1.93 H new ATOM 0 HB3 PHE A 23 0.566 10.100 -3.683 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -3.042 10.858 -3.641 1.00 2.21 H new ATOM 0 HD2 PHE A 23 0.529 10.862 -5.963 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -4.160 12.209 -5.361 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -0.578 12.229 -7.671 1.00 3.30 H new ATOM 0 HZ PHE A 23 -2.927 12.894 -7.378 1.00 3.20 H new HETATM 331 N SME A 24 -2.474 6.769 -3.398 1.00 0.96 N HETATM 332 CA SME A 24 -3.648 6.215 -2.727 1.00 1.11 C HETATM 333 CB SME A 24 -4.805 7.218 -2.751 1.00 1.40 C HETATM 334 CG SME A 24 -5.129 7.738 -4.143 1.00 2.37 C HETATM 335 S SME A 24 -6.506 8.905 -4.145 1.00 2.88 S HETATM 336 OE SME A 24 -7.690 8.262 -3.686 1.00 3.85 O HETATM 337 CE SME A 24 -6.626 9.397 -5.859 1.00 3.50 C HETATM 338 C SME A 24 -4.083 4.910 -3.389 1.00 0.98 C HETATM 339 O SME A 24 -5.266 4.709 -3.670 1.00 1.11 O HETATM 0 HG3 SME A 24 -4.246 8.223 -4.560 1.00 2.37 H new HETATM 0 HG2 SME A 24 -5.369 6.897 -4.794 1.00 2.37 H new HETATM 0 HE3 SME A 24 -7.440 10.113 -5.976 1.00 3.50 H new HETATM 0 HE2 SME A 24 -5.689 9.858 -6.172 1.00 3.50 H new HETATM 0 HE1 SME A 24 -6.822 8.520 -6.476 1.00 3.50 H new HETATM 0 HB3 SME A 24 -5.694 6.745 -2.332 1.00 1.40 H new HETATM 0 HB2 SME A 24 -4.558 8.061 -2.105 1.00 1.40 H new HETATM 0 HA SME A 24 -3.378 6.011 -1.691 1.00 1.11 H new HETATM 0 H2 SME A 24 -1.618 6.219 -3.465 1.00 0.96 H new ATOM 349 N SER A 25 -3.123 4.024 -3.638 1.00 0.83 N ATOM 350 CA SER A 25 -3.411 2.746 -4.274 1.00 0.83 C ATOM 351 C SER A 25 -2.421 1.686 -3.814 1.00 0.74 C ATOM 352 O SER A 25 -1.260 1.689 -4.223 1.00 1.06 O ATOM 353 CB SER A 25 -3.361 2.885 -5.796 1.00 0.96 C ATOM 354 OG SER A 25 -3.632 1.647 -6.431 1.00 1.72 O ATOM 0 H SER A 25 -2.140 4.169 -3.408 1.00 0.83 H new ATOM 0 HA SER A 25 -4.415 2.436 -3.982 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.087 3.630 -6.120 1.00 0.96 H new ATOM 0 HB3 SER A 25 -2.378 3.245 -6.099 1.00 0.96 H new ATOM 0 HG SER A 25 -4.310 1.778 -7.127 1.00 1.72 H new ATOM 360 N CYS A 26 -2.879 0.784 -2.959 1.00 0.57 N ATOM 361 CA CYS A 26 -2.027 -0.280 -2.447 1.00 0.56 C ATOM 362 C CYS A 26 -2.488 -1.639 -2.954 1.00 0.52 C ATOM 363 O CYS A 26 -3.440 -2.219 -2.433 1.00 0.76 O ATOM 364 CB CYS A 26 -2.021 -0.259 -0.921 1.00 0.82 C ATOM 365 SG CYS A 26 -3.677 -0.117 -0.175 1.00 1.98 S ATOM 0 H CYS A 26 -3.835 0.767 -2.605 1.00 0.57 H new ATOM 0 HA CYS A 26 -1.013 -0.110 -2.808 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -1.547 -1.171 -0.557 1.00 0.82 H new ATOM 0 HB3 CYS A 26 -1.408 0.576 -0.582 1.00 0.82 H new ATOM 370 N ASP A 27 -1.804 -2.141 -3.976 1.00 0.57 N ATOM 371 CA ASP A 27 -2.142 -3.433 -4.561 1.00 0.82 C ATOM 372 C ASP A 27 -0.903 -4.312 -4.686 1.00 1.04 C ATOM 373 O ASP A 27 -0.103 -4.146 -5.604 1.00 1.17 O ATOM 374 CB ASP A 27 -2.788 -3.243 -5.934 1.00 1.01 C ATOM 375 CG ASP A 27 -4.066 -2.429 -5.865 1.00 1.35 C ATOM 376 OD1 ASP A 27 -5.145 -3.032 -5.689 1.00 2.01 O ATOM 377 OD2 ASP A 27 -3.986 -1.188 -5.984 1.00 1.82 O ATOM 0 H ASP A 27 -1.012 -1.673 -4.417 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.853 -3.929 -3.900 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.081 -2.748 -6.600 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -3.005 -4.219 -6.368 1.00 1.01 H new ATOM 382 N CYS A 28 -0.754 -5.250 -3.757 1.00 1.41 N ATOM 383 CA CYS A 28 0.390 -6.153 -3.764 1.00 1.76 C ATOM 384 C CYS A 28 0.057 -7.447 -4.500 1.00 2.29 C ATOM 385 O CYS A 28 0.274 -7.500 -5.728 1.00 2.84 O ATOM 386 CB CYS A 28 0.832 -6.467 -2.332 1.00 2.09 C ATOM 387 SG CYS A 28 1.765 -5.131 -1.509 1.00 2.38 S ATOM 388 OXT CYS A 28 -0.417 -8.396 -3.841 1.00 2.62 O ATOM 0 H CYS A 28 -1.410 -5.404 -2.991 1.00 1.41 H new ATOM 0 HA CYS A 28 1.207 -5.657 -4.287 1.00 1.76 H new ATOM 0 HB2 CYS A 28 -0.051 -6.695 -1.736 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.448 -7.366 -2.346 1.00 2.09 H new TER 393 CYS A 28