USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 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 H2 : A 24 SME N : A 23 PHE C :(H bumps) 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+ -147:sc= 0.577 (180deg=0.0963) USER MOD Single : A 15 ASN : amide:sc= -0.254 X(o=-0.25,f=-0.21) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl -173:sc= -2.51 (180deg=-2.64) USER MOD Single : A 25 SER OG : rot -63:sc= 0.273 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.842 0.467 -0.579 1.00 1.91 N ATOM 2 CA PHE A 1 -7.939 0.690 0.580 1.00 1.58 C ATOM 3 C PHE A 1 -6.813 1.653 0.218 1.00 1.22 C ATOM 4 O PHE A 1 -6.149 1.494 -0.805 1.00 1.22 O ATOM 5 CB PHE A 1 -7.352 -0.640 1.053 1.00 1.51 C ATOM 6 CG PHE A 1 -6.742 -1.454 -0.052 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.488 -1.141 -0.550 1.00 0.98 C ATOM 8 CD2 PHE A 1 -7.424 -2.532 -0.593 1.00 1.63 C ATOM 9 CE1 PHE A 1 -4.924 -1.887 -1.567 1.00 1.21 C ATOM 10 CE2 PHE A 1 -6.865 -3.283 -1.610 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.614 -2.960 -2.098 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.813 0.318 -0.239 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.817 1.298 -1.203 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.528 -0.372 -1.107 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.525 1.132 1.386 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.593 -0.444 1.810 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.137 -1.224 1.533 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.944 -0.304 -0.138 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -8.403 -2.788 -0.216 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -3.945 -1.632 -1.946 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -7.406 -4.122 -2.023 1.00 1.89 H new ATOM 0 HZ PHE A 1 -5.176 -3.545 -2.893 1.00 1.67 H new ATOM 23 N PHE A 2 -6.609 2.656 1.066 1.00 1.12 N ATOM 24 CA PHE A 2 -5.566 3.650 0.840 1.00 0.89 C ATOM 25 C PHE A 2 -4.251 3.227 1.488 1.00 0.68 C ATOM 26 O PHE A 2 -4.242 2.596 2.545 1.00 0.76 O ATOM 27 CB PHE A 2 -6.006 5.007 1.390 1.00 1.09 C ATOM 28 CG PHE A 2 -6.320 4.986 2.859 1.00 1.83 C ATOM 29 CD1 PHE A 2 -5.328 5.224 3.797 1.00 2.76 C ATOM 30 CD2 PHE A 2 -7.607 4.726 3.300 1.00 2.03 C ATOM 31 CE1 PHE A 2 -5.616 5.204 5.148 1.00 3.82 C ATOM 32 CE2 PHE A 2 -7.900 4.705 4.651 1.00 2.97 C ATOM 33 CZ PHE A 2 -6.902 4.944 5.576 1.00 3.88 C ATOM 0 H PHE A 2 -7.153 2.802 1.917 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.405 3.732 -0.235 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.218 5.737 1.206 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -6.887 5.343 0.843 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.319 5.427 3.468 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -8.390 4.538 2.581 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -4.835 5.392 5.869 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -8.908 4.502 4.983 1.00 2.97 H new ATOM 0 HZ PHE A 2 -7.128 4.927 6.632 1.00 3.88 H new ATOM 43 N CYS A 3 -3.142 3.579 0.844 1.00 0.57 N ATOM 44 CA CYS A 3 -1.817 3.244 1.355 1.00 0.57 C ATOM 45 C CYS A 3 -0.859 4.418 1.143 1.00 0.61 C ATOM 46 O CYS A 3 -0.761 4.952 0.038 1.00 0.99 O ATOM 47 CB CYS A 3 -1.284 1.989 0.655 1.00 0.93 C ATOM 48 SG CYS A 3 -2.547 0.704 0.378 1.00 1.70 S ATOM 0 H CYS A 3 -3.135 4.097 -0.035 1.00 0.57 H new ATOM 0 HA CYS A 3 -1.891 3.043 2.424 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.855 2.275 -0.305 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -0.476 1.567 1.253 1.00 0.93 H new ATOM 53 N PRO A 4 -0.137 4.839 2.201 1.00 0.70 N ATOM 54 CA PRO A 4 0.795 5.969 2.120 1.00 1.04 C ATOM 55 C PRO A 4 2.108 5.616 1.427 1.00 1.10 C ATOM 56 O PRO A 4 2.581 6.356 0.566 1.00 1.34 O ATOM 57 CB PRO A 4 1.042 6.319 3.586 1.00 1.45 C ATOM 58 CG PRO A 4 0.874 5.032 4.314 1.00 1.44 C ATOM 59 CD PRO A 4 -0.168 4.249 3.556 1.00 0.96 C ATOM 0 HA PRO A 4 0.386 6.786 1.526 1.00 1.04 H new ATOM 0 HB2 PRO A 4 2.041 6.729 3.732 1.00 1.45 H new ATOM 0 HB3 PRO A 4 0.334 7.069 3.939 1.00 1.45 H new ATOM 0 HG2 PRO A 4 1.816 4.485 4.358 1.00 1.44 H new ATOM 0 HG3 PRO A 4 0.558 5.206 5.343 1.00 1.44 H new ATOM 0 HD2 PRO A 4 0.068 3.185 3.534 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -1.153 4.347 4.013 1.00 0.96 H new ATOM 67 N PHE A 5 2.695 4.487 1.808 1.00 1.14 N ATOM 68 CA PHE A 5 3.960 4.051 1.219 1.00 1.43 C ATOM 69 C PHE A 5 3.850 2.615 0.719 1.00 1.59 C ATOM 70 O PHE A 5 3.874 2.362 -0.484 1.00 1.55 O ATOM 71 CB PHE A 5 5.092 4.164 2.245 1.00 1.70 C ATOM 72 CG PHE A 5 4.919 5.304 3.209 1.00 1.84 C ATOM 73 CD1 PHE A 5 5.239 6.600 2.839 1.00 2.16 C ATOM 74 CD2 PHE A 5 4.429 5.076 4.485 1.00 1.96 C ATOM 75 CE1 PHE A 5 5.072 7.649 3.725 1.00 2.54 C ATOM 76 CE2 PHE A 5 4.262 6.119 5.375 1.00 2.35 C ATOM 77 CZ PHE A 5 4.583 7.407 4.995 1.00 2.60 C ATOM 0 H PHE A 5 2.319 3.859 2.518 1.00 1.14 H new ATOM 0 HA PHE A 5 4.186 4.699 0.372 1.00 1.43 H new ATOM 0 HB2 PHE A 5 5.157 3.232 2.806 1.00 1.70 H new ATOM 0 HB3 PHE A 5 6.038 4.285 1.718 1.00 1.70 H new ATOM 0 HD1 PHE A 5 5.623 6.793 1.848 1.00 2.16 H new ATOM 0 HD2 PHE A 5 4.175 4.071 4.787 1.00 1.96 H new ATOM 0 HE1 PHE A 5 5.323 8.656 3.425 1.00 2.54 H new ATOM 0 HE2 PHE A 5 3.881 5.927 6.367 1.00 2.35 H new ATOM 0 HZ PHE A 5 4.452 8.224 5.689 1.00 2.60 H new ATOM 87 N GLY A 6 3.732 1.679 1.655 1.00 2.04 N ATOM 88 CA GLY A 6 3.612 0.280 1.294 1.00 2.45 C ATOM 89 C GLY A 6 2.214 -0.246 1.537 1.00 2.10 C ATOM 90 O GLY A 6 1.260 0.186 0.891 1.00 1.85 O ATOM 0 H GLY A 6 3.717 1.865 2.658 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.871 0.153 0.243 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.326 -0.307 1.871 1.00 2.45 H new ATOM 94 N CYS A 7 2.087 -1.178 2.474 1.00 2.17 N ATOM 95 CA CYS A 7 0.789 -1.753 2.802 1.00 1.90 C ATOM 96 C CYS A 7 0.099 -0.940 3.890 1.00 1.77 C ATOM 97 O CYS A 7 -0.830 -0.182 3.619 1.00 1.94 O ATOM 98 CB CYS A 7 0.942 -3.201 3.266 1.00 2.12 C ATOM 99 SG CYS A 7 1.558 -4.344 1.990 1.00 2.20 S ATOM 0 H CYS A 7 2.865 -1.551 3.018 1.00 2.17 H new ATOM 0 HA CYS A 7 0.177 -1.731 1.900 1.00 1.90 H new ATOM 0 HB2 CYS A 7 1.623 -3.226 4.117 1.00 2.12 H new ATOM 0 HB3 CYS A 7 -0.025 -3.559 3.620 1.00 2.12 H new ATOM 104 N ALA A 8 0.576 -1.095 5.119 1.00 2.01 N ATOM 105 CA ALA A 8 0.003 -0.393 6.262 1.00 2.15 C ATOM 106 C ALA A 8 -1.360 -0.976 6.616 1.00 1.86 C ATOM 107 O ALA A 8 -2.395 -0.357 6.372 1.00 2.17 O ATOM 108 CB ALA A 8 -0.110 1.099 5.982 1.00 2.55 C ATOM 0 H ALA A 8 1.361 -1.703 5.351 1.00 2.01 H new ATOM 0 HA ALA A 8 0.670 -0.528 7.114 1.00 2.15 H new ATOM 0 HB1 ALA A 8 -0.540 1.600 6.849 1.00 2.55 H new ATOM 0 HB2 ALA A 8 0.880 1.507 5.781 1.00 2.55 H new ATOM 0 HB3 ALA A 8 -0.751 1.259 5.115 1.00 2.55 H new ATOM 114 N LEU A 9 -1.347 -2.177 7.188 1.00 1.84 N ATOM 115 CA LEU A 9 -2.575 -2.864 7.574 1.00 1.78 C ATOM 116 C LEU A 9 -3.384 -3.263 6.344 1.00 1.36 C ATOM 117 O LEU A 9 -4.613 -3.301 6.382 1.00 1.51 O ATOM 118 CB LEU A 9 -3.421 -1.979 8.494 1.00 2.26 C ATOM 119 CG LEU A 9 -2.714 -1.507 9.765 1.00 2.99 C ATOM 120 CD1 LEU A 9 -3.646 -0.646 10.604 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.217 -2.697 10.571 1.00 3.11 C ATOM 0 H LEU A 9 -0.494 -2.697 7.395 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.298 -3.769 8.115 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -3.748 -1.104 7.932 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.318 -2.529 8.778 1.00 2.26 H new ATOM 0 HG LEU A 9 -1.853 -0.903 9.477 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -3.127 -0.319 11.505 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.955 0.225 10.026 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -4.525 -1.227 10.883 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -1.716 -2.343 11.472 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.062 -3.327 10.849 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -1.516 -3.276 9.970 1.00 3.11 H new ATOM 133 N VAL A 10 -2.684 -3.558 5.250 1.00 1.09 N ATOM 134 CA VAL A 10 -3.339 -3.954 4.009 1.00 0.95 C ATOM 135 C VAL A 10 -3.131 -5.441 3.720 1.00 0.86 C ATOM 136 O VAL A 10 -4.043 -6.247 3.907 1.00 1.06 O ATOM 137 CB VAL A 10 -2.831 -3.121 2.815 1.00 1.26 C ATOM 138 CG1 VAL A 10 -3.552 -3.515 1.534 1.00 1.65 C ATOM 139 CG2 VAL A 10 -3.005 -1.637 3.096 1.00 1.63 C ATOM 0 H VAL A 10 -1.666 -3.530 5.200 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.405 -3.767 4.140 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.769 -3.326 2.679 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -3.177 -2.914 0.706 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.374 -4.570 1.326 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.622 -3.343 1.651 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -2.642 -1.061 2.245 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -4.060 -1.419 3.259 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -2.437 -1.366 3.986 1.00 1.63 H new ATOM 149 N ASP A 11 -1.934 -5.803 3.264 1.00 0.96 N ATOM 150 CA ASP A 11 -1.637 -7.198 2.951 1.00 1.15 C ATOM 151 C ASP A 11 -0.163 -7.521 3.156 1.00 1.38 C ATOM 152 O ASP A 11 0.404 -8.344 2.437 1.00 1.99 O ATOM 153 CB ASP A 11 -2.038 -7.514 1.508 1.00 1.49 C ATOM 154 CG ASP A 11 -1.957 -8.995 1.195 1.00 2.11 C ATOM 155 OD1 ASP A 11 -2.928 -9.719 1.496 1.00 2.07 O ATOM 156 OD2 ASP A 11 -0.922 -9.430 0.648 1.00 2.90 O ATOM 0 H ASP A 11 -1.161 -5.157 3.104 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.217 -7.817 3.636 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -3.055 -7.164 1.332 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.389 -6.965 0.825 1.00 1.49 H new ATOM 161 N CYS A 12 0.447 -6.884 4.146 1.00 1.17 N ATOM 162 CA CYS A 12 1.863 -7.110 4.441 1.00 1.51 C ATOM 163 C CYS A 12 2.353 -6.191 5.560 1.00 1.88 C ATOM 164 O CYS A 12 3.270 -6.539 6.303 1.00 2.20 O ATOM 165 CB CYS A 12 2.724 -6.899 3.183 1.00 1.32 C ATOM 166 SG CYS A 12 3.200 -5.165 2.855 1.00 1.76 S ATOM 0 H CYS A 12 -0.010 -6.209 4.758 1.00 1.17 H new ATOM 0 HA CYS A 12 1.964 -8.143 4.773 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.630 -7.497 3.277 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.179 -7.280 2.320 1.00 1.32 H new ATOM 171 N GLY A 13 1.735 -5.022 5.672 1.00 2.07 N ATOM 172 CA GLY A 13 2.138 -4.066 6.684 1.00 2.67 C ATOM 173 C GLY A 13 3.261 -3.172 6.193 1.00 2.12 C ATOM 174 O GLY A 13 3.666 -3.273 5.035 1.00 1.94 O ATOM 0 H GLY A 13 0.962 -4.719 5.080 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.282 -3.453 6.968 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.460 -4.597 7.579 1.00 2.67 H new ATOM 178 N PRO A 14 3.787 -2.283 7.047 1.00 2.13 N ATOM 179 CA PRO A 14 4.876 -1.380 6.666 1.00 2.09 C ATOM 180 C PRO A 14 6.198 -2.122 6.479 1.00 2.16 C ATOM 181 O PRO A 14 7.162 -1.887 7.208 1.00 2.62 O ATOM 182 CB PRO A 14 4.963 -0.410 7.846 1.00 2.47 C ATOM 183 CG PRO A 14 4.426 -1.176 9.005 1.00 2.68 C ATOM 184 CD PRO A 14 3.366 -2.085 8.447 1.00 2.57 C ATOM 0 HA PRO A 14 4.688 -0.888 5.712 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.991 -0.093 8.023 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.378 0.491 7.662 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.214 -1.749 9.492 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.009 -0.505 9.756 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.320 -3.029 8.990 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.376 -1.633 8.509 1.00 2.57 H new ATOM 192 N ASN A 15 6.236 -3.018 5.497 1.00 1.89 N ATOM 193 CA ASN A 15 7.439 -3.796 5.220 1.00 2.09 C ATOM 194 C ASN A 15 7.638 -4.000 3.719 1.00 1.59 C ATOM 195 O ASN A 15 8.619 -3.526 3.145 1.00 1.59 O ATOM 196 CB ASN A 15 7.366 -5.153 5.920 1.00 2.59 C ATOM 197 CG ASN A 15 7.245 -5.020 7.425 1.00 2.94 C ATOM 198 OD1 ASN A 15 8.248 -4.970 8.138 1.00 3.03 O ATOM 199 ND2 ASN A 15 6.014 -4.966 7.918 1.00 3.74 N ATOM 0 H ASN A 15 5.449 -3.223 4.881 1.00 1.89 H new ATOM 0 HA ASN A 15 8.291 -3.235 5.604 1.00 2.09 H new ATOM 0 HB2 ASN A 15 6.511 -5.711 5.537 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.258 -5.732 5.679 1.00 2.59 H new ATOM 0 HD21 ASN A 15 5.871 -4.880 8.924 1.00 3.74 H new ATOM 0 HD22 ASN A 15 5.211 -5.011 7.291 1.00 3.74 H new ATOM 206 N ARG A 16 6.702 -4.703 3.087 1.00 1.32 N ATOM 207 CA ARG A 16 6.785 -4.971 1.655 1.00 0.97 C ATOM 208 C ARG A 16 6.099 -3.867 0.851 1.00 1.13 C ATOM 209 O ARG A 16 4.874 -3.747 0.873 1.00 1.54 O ATOM 210 CB ARG A 16 6.146 -6.324 1.327 1.00 0.97 C ATOM 211 CG ARG A 16 6.626 -7.457 2.219 1.00 1.66 C ATOM 212 CD ARG A 16 5.894 -8.754 1.909 1.00 1.96 C ATOM 213 NE ARG A 16 6.295 -9.838 2.804 1.00 2.70 N ATOM 214 CZ ARG A 16 5.614 -10.972 2.944 1.00 3.42 C ATOM 215 NH1 ARG A 16 4.501 -11.176 2.250 1.00 3.70 N ATOM 216 NH2 ARG A 16 6.046 -11.907 3.780 1.00 4.27 N ATOM 0 H ARG A 16 5.879 -5.097 3.543 1.00 1.32 H new ATOM 0 HA ARG A 16 7.839 -4.997 1.380 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.063 -6.236 1.417 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.360 -6.575 0.288 1.00 0.97 H new ATOM 0 HG2 ARG A 16 7.698 -7.601 2.083 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.471 -7.190 3.264 1.00 1.66 H new ATOM 0 HD2 ARG A 16 4.819 -8.593 1.994 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.092 -9.044 0.877 1.00 1.96 H new ATOM 0 HE ARG A 16 7.146 -9.718 3.353 1.00 2.70 H new ATOM 0 HH11 ARG A 16 4.164 -10.461 1.605 1.00 3.70 H new ATOM 0 HH12 ARG A 16 3.983 -12.048 2.361 1.00 3.70 H new ATOM 0 HH21 ARG A 16 6.901 -11.757 4.316 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.523 -12.776 3.887 1.00 4.27 H new ATOM 230 N PRO A 17 6.881 -3.044 0.128 1.00 1.34 N ATOM 231 CA PRO A 17 6.335 -1.949 -0.681 1.00 1.75 C ATOM 232 C PRO A 17 5.601 -2.451 -1.920 1.00 1.40 C ATOM 233 O PRO A 17 6.019 -3.421 -2.551 1.00 1.74 O ATOM 234 CB PRO A 17 7.579 -1.153 -1.085 1.00 2.56 C ATOM 235 CG PRO A 17 8.685 -2.149 -1.063 1.00 2.62 C ATOM 236 CD PRO A 17 8.353 -3.110 0.045 1.00 1.72 C ATOM 0 HA PRO A 17 5.597 -1.366 -0.130 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.463 -0.711 -2.075 1.00 2.56 H new ATOM 0 HB3 PRO A 17 7.769 -0.334 -0.391 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.763 -2.667 -2.019 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.644 -1.663 -0.884 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.697 -4.119 -0.182 1.00 1.72 H new ATOM 0 HD3 PRO A 17 8.822 -2.817 0.984 1.00 1.72 H new ATOM 244 N CYS A 18 4.505 -1.782 -2.261 1.00 1.44 N ATOM 245 CA CYS A 18 3.710 -2.155 -3.425 1.00 1.36 C ATOM 246 C CYS A 18 3.859 -1.123 -4.535 1.00 1.33 C ATOM 247 O CYS A 18 4.494 -0.084 -4.352 1.00 2.27 O ATOM 248 CB CYS A 18 2.236 -2.291 -3.042 1.00 2.19 C ATOM 249 SG CYS A 18 1.907 -3.531 -1.747 1.00 2.85 S ATOM 0 H CYS A 18 4.147 -0.977 -1.747 1.00 1.44 H new ATOM 0 HA CYS A 18 4.075 -3.115 -3.789 1.00 1.36 H new ATOM 0 HB2 CYS A 18 1.871 -1.322 -2.702 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.664 -2.553 -3.932 1.00 2.19 H new ATOM 254 N ARG A 19 3.268 -1.417 -5.687 1.00 0.99 N ATOM 255 CA ARG A 19 3.330 -0.514 -6.829 1.00 1.62 C ATOM 256 C ARG A 19 2.163 0.466 -6.800 1.00 1.24 C ATOM 257 O ARG A 19 1.001 0.062 -6.759 1.00 1.80 O ATOM 258 CB ARG A 19 3.314 -1.307 -8.139 1.00 2.73 C ATOM 259 CG ARG A 19 4.558 -2.153 -8.363 1.00 3.50 C ATOM 260 CD ARG A 19 4.661 -3.284 -7.351 1.00 4.02 C ATOM 261 NE ARG A 19 5.714 -4.235 -7.700 1.00 4.81 N ATOM 262 CZ ARG A 19 5.834 -5.443 -7.151 1.00 5.57 C ATOM 263 NH1 ARG A 19 4.969 -5.849 -6.230 1.00 5.63 N ATOM 264 NH2 ARG A 19 6.820 -6.246 -7.526 1.00 6.47 N ATOM 0 H ARG A 19 2.740 -2.274 -5.855 1.00 0.99 H new ATOM 0 HA ARG A 19 4.262 0.049 -6.769 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.439 -1.956 -8.148 1.00 2.73 H new ATOM 0 HB3 ARG A 19 3.204 -0.612 -8.972 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.539 -2.568 -9.371 1.00 3.50 H new ATOM 0 HG3 ARG A 19 5.444 -1.522 -8.294 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.860 -2.869 -6.363 1.00 4.02 H new ATOM 0 HD3 ARG A 19 3.706 -3.806 -7.292 1.00 4.02 H new ATOM 0 HE ARG A 19 6.397 -3.958 -8.405 1.00 4.81 H new ATOM 0 HH11 ARG A 19 4.208 -5.235 -5.939 1.00 5.63 H new ATOM 0 HH12 ARG A 19 5.065 -6.775 -5.813 1.00 5.63 H new ATOM 0 HH21 ARG A 19 7.486 -5.939 -8.235 1.00 6.47 H new ATOM 0 HH22 ARG A 19 6.912 -7.171 -7.106 1.00 6.47 H new ATOM 278 N ASP A 20 2.480 1.757 -6.825 1.00 0.93 N ATOM 279 CA ASP A 20 1.456 2.795 -6.797 1.00 1.08 C ATOM 280 C ASP A 20 1.016 3.164 -8.209 1.00 0.84 C ATOM 281 O ASP A 20 1.842 3.460 -9.070 1.00 1.04 O ATOM 282 CB ASP A 20 1.979 4.036 -6.072 1.00 2.00 C ATOM 283 CG ASP A 20 3.209 4.618 -6.739 1.00 2.82 C ATOM 284 OD1 ASP A 20 3.049 5.482 -7.627 1.00 3.46 O ATOM 285 OD2 ASP A 20 4.332 4.212 -6.374 1.00 3.19 O ATOM 0 H ASP A 20 3.437 2.109 -6.865 1.00 0.93 H new ATOM 0 HA ASP A 20 0.593 2.404 -6.258 1.00 1.08 H new ATOM 0 HB2 ASP A 20 1.195 4.792 -6.039 1.00 2.00 H new ATOM 0 HB3 ASP A 20 2.216 3.778 -5.040 1.00 2.00 H new ATOM 290 N THR A 21 -0.293 3.143 -8.437 1.00 0.99 N ATOM 291 CA THR A 21 -0.846 3.474 -9.744 1.00 1.20 C ATOM 292 C THR A 21 -1.563 4.819 -9.715 1.00 1.03 C ATOM 293 O THR A 21 -1.656 5.504 -10.734 1.00 1.48 O ATOM 294 CB THR A 21 -1.829 2.392 -10.227 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.360 2.749 -11.510 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.969 2.213 -9.234 1.00 2.19 C ATOM 0 H THR A 21 -0.990 2.900 -7.733 1.00 0.99 H new ATOM 0 HA THR A 21 -0.007 3.529 -10.437 1.00 1.20 H new ATOM 0 HB THR A 21 -1.286 1.450 -10.307 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.983 2.055 -11.811 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.650 1.444 -9.597 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.565 1.913 -8.267 1.00 2.19 H new ATOM 0 HG23 THR A 21 -3.509 3.154 -9.126 1.00 2.19 H new ATOM 304 N GLY A 22 -2.068 5.196 -8.543 1.00 0.81 N ATOM 305 CA GLY A 22 -2.769 6.459 -8.414 1.00 0.92 C ATOM 306 C GLY A 22 -2.573 7.099 -7.054 1.00 0.88 C ATOM 307 O GLY A 22 -1.466 7.105 -6.516 1.00 1.14 O ATOM 0 H GLY A 22 -2.004 4.650 -7.684 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.421 7.144 -9.187 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.833 6.299 -8.586 1.00 0.92 H new ATOM 311 N PHE A 23 -3.651 7.640 -6.497 1.00 1.07 N ATOM 312 CA PHE A 23 -3.595 8.290 -5.187 1.00 1.36 C ATOM 313 C PHE A 23 -3.874 7.290 -4.070 1.00 1.25 C ATOM 314 O PHE A 23 -5.010 6.856 -3.880 1.00 1.95 O ATOM 315 CB PHE A 23 -4.601 9.444 -5.123 1.00 1.93 C ATOM 316 CG PHE A 23 -5.813 9.201 -5.967 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.882 8.472 -5.477 1.00 2.21 C ATOM 318 CD2 PHE A 23 -5.864 9.674 -7.267 1.00 2.69 C ATOM 319 CE1 PHE A 23 -7.981 8.218 -6.271 1.00 2.67 C ATOM 320 CE2 PHE A 23 -6.963 9.430 -8.062 1.00 3.30 C ATOM 321 CZ PHE A 23 -8.020 8.698 -7.563 1.00 3.20 C ATOM 0 H PHE A 23 -4.575 7.643 -6.930 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.589 8.687 -5.049 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.908 9.596 -4.088 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -4.114 10.363 -5.449 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.856 8.099 -4.464 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -5.034 10.240 -7.662 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -8.809 7.644 -5.882 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -6.996 9.811 -9.072 1.00 3.30 H new ATOM 0 HZ PHE A 23 -8.880 8.500 -8.186 1.00 3.20 H new HETATM 331 N SME A 24 -2.827 6.926 -3.334 1.00 0.96 N HETATM 332 CA SME A 24 -2.956 5.974 -2.236 1.00 1.11 C HETATM 333 CB SME A 24 -3.868 6.537 -1.144 1.00 1.40 C HETATM 334 CG SME A 24 -3.218 7.626 -0.305 1.00 2.37 C HETATM 335 S SME A 24 -2.915 9.140 -1.239 1.00 2.88 S HETATM 336 OE SME A 24 -2.214 10.078 -0.430 1.00 3.85 O HETATM 337 CE SME A 24 -4.559 9.701 -1.656 1.00 3.50 C HETATM 338 C SME A 24 -3.496 4.636 -2.730 1.00 0.98 C HETATM 339 O SME A 24 -4.672 4.322 -2.544 1.00 1.11 O HETATM 0 HG3 SME A 24 -3.858 7.852 0.548 1.00 2.37 H new HETATM 0 HG2 SME A 24 -2.274 7.256 0.095 1.00 2.37 H new HETATM 0 HE3 SME A 24 -4.492 10.552 -2.333 1.00 3.50 H new HETATM 0 HE2 SME A 24 -5.107 8.893 -2.142 1.00 3.50 H new HETATM 0 HE1 SME A 24 -5.083 10.000 -0.748 1.00 3.50 H new HETATM 0 HB3 SME A 24 -4.770 6.937 -1.607 1.00 1.40 H new HETATM 0 HB2 SME A 24 -4.180 5.724 -0.489 1.00 1.40 H new HETATM 0 HA SME A 24 -1.963 5.809 -1.818 1.00 1.11 H new ATOM 349 N SER A 25 -2.628 3.851 -3.361 1.00 0.83 N ATOM 350 CA SER A 25 -3.012 2.543 -3.878 1.00 0.83 C ATOM 351 C SER A 25 -1.822 1.593 -3.861 1.00 0.74 C ATOM 352 O SER A 25 -0.935 1.678 -4.711 1.00 1.06 O ATOM 353 CB SER A 25 -3.560 2.674 -5.300 1.00 0.96 C ATOM 354 OG SER A 25 -3.931 1.410 -5.821 1.00 1.72 O ATOM 0 H SER A 25 -1.653 4.099 -3.526 1.00 0.83 H new ATOM 0 HA SER A 25 -3.793 2.135 -3.237 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.424 3.339 -5.301 1.00 0.96 H new ATOM 0 HB3 SER A 25 -2.807 3.129 -5.943 1.00 0.96 H new ATOM 0 HG SER A 25 -3.138 0.838 -5.886 1.00 1.72 H new ATOM 360 N CYS A 26 -1.807 0.689 -2.889 1.00 0.57 N ATOM 361 CA CYS A 26 -0.718 -0.272 -2.758 1.00 0.56 C ATOM 362 C CYS A 26 -1.147 -1.656 -3.239 1.00 0.52 C ATOM 363 O CYS A 26 -1.919 -2.347 -2.575 1.00 0.76 O ATOM 364 CB CYS A 26 -0.236 -0.337 -1.307 1.00 0.82 C ATOM 365 SG CYS A 26 -1.477 -0.948 -0.119 1.00 1.98 S ATOM 0 H CYS A 26 -2.536 0.601 -2.181 1.00 0.57 H new ATOM 0 HA CYS A 26 0.107 0.064 -3.387 1.00 0.56 H new ATOM 0 HB2 CYS A 26 0.642 -0.981 -1.258 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.082 0.659 -0.999 1.00 0.82 H new ATOM 370 N ASP A 27 -0.644 -2.052 -4.402 1.00 0.57 N ATOM 371 CA ASP A 27 -0.972 -3.352 -4.976 1.00 0.82 C ATOM 372 C ASP A 27 0.281 -4.198 -5.176 1.00 1.04 C ATOM 373 O ASP A 27 1.004 -4.032 -6.158 1.00 1.17 O ATOM 374 CB ASP A 27 -1.700 -3.175 -6.309 1.00 1.01 C ATOM 375 CG ASP A 27 -2.994 -2.399 -6.164 1.00 1.35 C ATOM 376 OD1 ASP A 27 -4.045 -3.033 -5.935 1.00 1.82 O ATOM 377 OD2 ASP A 27 -2.957 -1.155 -6.282 1.00 2.01 O ATOM 0 H ASP A 27 -0.007 -1.491 -4.967 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.627 -3.871 -4.276 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -1.046 -2.657 -7.011 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -1.913 -4.155 -6.736 1.00 1.01 H new ATOM 382 N CYS A 28 0.533 -5.108 -4.239 1.00 1.41 N ATOM 383 CA CYS A 28 1.697 -5.984 -4.315 1.00 1.76 C ATOM 384 C CYS A 28 1.362 -7.268 -5.068 1.00 2.29 C ATOM 385 O CYS A 28 0.940 -8.244 -4.414 1.00 2.84 O ATOM 386 CB CYS A 28 2.205 -6.323 -2.911 1.00 2.09 C ATOM 387 SG CYS A 28 3.227 -5.020 -2.149 1.00 2.38 S ATOM 388 OXT CYS A 28 1.524 -7.285 -6.307 1.00 2.62 O ATOM 0 H CYS A 28 -0.054 -5.258 -3.418 1.00 1.41 H new ATOM 0 HA CYS A 28 2.480 -5.456 -4.858 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.349 -6.521 -2.266 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.787 -7.243 -2.960 1.00 2.09 H new TER 393 CYS A 28