USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 9 CYS SG : rot -130:sc= -0.158 USER MOD Set 1.2: A 14 CYS SG : rot 170:sc= 0.986 USER MOD Set 1.3: A 16 GLN :FLIP amide:sc= 1.33 F(o=-1.9,f=0.58) USER MOD Set 1.4: A 27 HIS : no HD1:sc= -0.993 K(o=0.58,f=-0.66) USER MOD Set 1.5: A 31 HIS : no HE2:sc= -0.585 K(o=0.58,f=-4.6!) USER MOD Single : A 10 THR OG1 : rot 50:sc= 0.52 USER MOD Single : A 19 THR OG1 : rot -33:sc= 0.8 USER MOD Single : A 20 ASN : amide:sc= 1.25 K(o=1.2,f=-1.6!) USER MOD Single : A 23 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.28) USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0.713 (180deg=0.603) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 6 -9.564 1.905 6.611 1.00 1.49 N ATOM 78 CA PRO A 6 -8.290 2.581 6.578 1.00 1.58 C ATOM 79 C PRO A 6 -7.157 1.568 6.404 1.00 1.05 C ATOM 80 O PRO A 6 -6.618 1.064 7.385 1.00 1.29 O ATOM 81 CB PRO A 6 -8.191 3.296 7.923 1.00 2.18 C ATOM 82 CG PRO A 6 -9.191 2.596 8.853 1.00 2.36 C ATOM 83 CD PRO A 6 -10.034 1.675 7.966 1.00 1.75 C ATOM 0 HA PRO A 6 -8.208 3.279 5.745 1.00 1.58 H new ATOM 0 HB2 PRO A 6 -7.179 3.235 8.323 1.00 2.18 H new ATOM 0 HB3 PRO A 6 -8.430 4.354 7.820 1.00 2.18 H new ATOM 0 HG2 PRO A 6 -8.672 2.025 9.623 1.00 2.36 H new ATOM 0 HG3 PRO A 6 -9.820 3.324 9.366 1.00 2.36 H new ATOM 0 HD2 PRO A 6 -9.909 0.631 8.253 1.00 1.75 H new ATOM 0 HD3 PRO A 6 -11.095 1.905 8.058 1.00 1.75 H new ATOM 91 N PHE A 7 -6.798 1.272 5.152 1.00 0.58 N ATOM 92 CA PHE A 7 -5.738 0.317 4.862 1.00 0.06 C ATOM 93 C PHE A 7 -4.382 0.982 5.070 1.00 0.12 C ATOM 94 O PHE A 7 -3.952 1.783 4.243 1.00 0.27 O ATOM 95 CB PHE A 7 -5.892 -0.190 3.429 1.00 0.52 C ATOM 96 CG PHE A 7 -7.236 -0.835 3.183 1.00 0.53 C ATOM 97 CD1 PHE A 7 -7.422 -2.203 3.443 1.00 0.65 C ATOM 98 CD2 PHE A 7 -8.306 -0.057 2.722 1.00 0.82 C ATOM 99 CE1 PHE A 7 -8.681 -2.789 3.239 1.00 0.60 C ATOM 100 CE2 PHE A 7 -9.566 -0.640 2.524 1.00 0.87 C ATOM 101 CZ PHE A 7 -9.754 -2.008 2.779 1.00 0.55 C ATOM 0 H PHE A 7 -7.230 1.684 4.325 1.00 0.58 H new ATOM 0 HA PHE A 7 -5.806 -0.536 5.538 1.00 0.06 H new ATOM 0 HB2 PHE A 7 -5.760 0.642 2.737 1.00 0.52 H new ATOM 0 HB3 PHE A 7 -5.103 -0.911 3.216 1.00 0.52 H new ATOM 0 HD1 PHE A 7 -6.598 -2.803 3.799 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -8.160 0.994 2.519 1.00 0.82 H new ATOM 0 HE1 PHE A 7 -8.825 -3.841 3.436 1.00 0.60 H new ATOM 0 HE2 PHE A 7 -10.391 -0.037 2.176 1.00 0.87 H new ATOM 0 HZ PHE A 7 -10.723 -2.459 2.622 1.00 0.55 H new ATOM 111 N LEU A 8 -3.717 0.647 6.182 1.00 0.17 N ATOM 112 CA LEU A 8 -2.422 1.217 6.527 1.00 0.25 C ATOM 113 C LEU A 8 -1.302 0.323 6.000 1.00 0.15 C ATOM 114 O LEU A 8 -1.132 -0.802 6.466 1.00 0.19 O ATOM 115 CB LEU A 8 -2.326 1.347 8.052 1.00 0.45 C ATOM 116 CG LEU A 8 -3.255 2.466 8.544 1.00 1.94 C ATOM 117 CD1 LEU A 8 -3.743 2.142 9.958 1.00 2.59 C ATOM 118 CD2 LEU A 8 -2.496 3.796 8.559 1.00 2.84 C ATOM 0 H LEU A 8 -4.066 -0.027 6.863 1.00 0.17 H new ATOM 0 HA LEU A 8 -2.319 2.202 6.072 1.00 0.25 H new ATOM 0 HB2 LEU A 8 -2.599 0.403 8.523 1.00 0.45 H new ATOM 0 HB3 LEU A 8 -1.298 1.563 8.343 1.00 0.45 H new ATOM 0 HG LEU A 8 -4.110 2.545 7.873 1.00 1.94 H new ATOM 0 HD11 LEU A 8 -4.402 2.937 10.306 1.00 2.59 H new ATOM 0 HD12 LEU A 8 -4.287 1.198 9.948 1.00 2.59 H new ATOM 0 HD13 LEU A 8 -2.887 2.060 10.628 1.00 2.59 H new ATOM 0 HD21 LEU A 8 -3.158 4.589 8.909 1.00 2.84 H new ATOM 0 HD22 LEU A 8 -1.638 3.718 9.227 1.00 2.84 H new ATOM 0 HD23 LEU A 8 -2.151 4.029 7.552 1.00 2.84 H new ATOM 130 N CYS A 9 -0.528 0.825 5.029 1.00 0.09 N ATOM 131 CA CYS A 9 0.584 0.071 4.467 1.00 0.05 C ATOM 132 C CYS A 9 1.668 -0.108 5.521 1.00 0.10 C ATOM 133 O CYS A 9 2.063 0.853 6.173 1.00 0.57 O ATOM 134 CB CYS A 9 1.149 0.811 3.255 1.00 0.14 C ATOM 135 SG CYS A 9 2.643 -0.049 2.694 1.00 0.22 S ATOM 0 H CYS A 9 -0.657 1.751 4.621 1.00 0.09 H new ATOM 0 HA CYS A 9 0.231 -0.910 4.151 1.00 0.05 H new ATOM 0 HB2 CYS A 9 0.410 0.845 2.455 1.00 0.14 H new ATOM 0 HB3 CYS A 9 1.383 1.843 3.517 1.00 0.14 H new ATOM 0 HG CYS A 9 3.609 0.809 2.550 1.00 0.22 H new ATOM 140 N THR A 10 2.154 -1.340 5.680 1.00 0.72 N ATOM 141 CA THR A 10 3.198 -1.640 6.642 1.00 0.81 C ATOM 142 C THR A 10 4.560 -1.240 6.067 1.00 0.73 C ATOM 143 O THR A 10 5.323 -2.098 5.625 1.00 0.98 O ATOM 144 CB THR A 10 3.159 -3.137 6.973 1.00 1.35 C ATOM 145 OG1 THR A 10 3.261 -3.886 5.780 1.00 3.64 O ATOM 146 CG2 THR A 10 1.846 -3.480 7.679 1.00 2.28 C ATOM 0 H THR A 10 1.833 -2.148 5.146 1.00 0.72 H new ATOM 0 HA THR A 10 3.037 -1.073 7.559 1.00 0.81 H new ATOM 0 HB THR A 10 3.994 -3.380 7.630 1.00 1.35 H new ATOM 0 HG1 THR A 10 4.019 -3.559 5.252 1.00 3.64 H new ATOM 0 HG21 THR A 10 1.825 -4.545 7.911 1.00 2.28 H new ATOM 0 HG22 THR A 10 1.769 -2.906 8.602 1.00 2.28 H new ATOM 0 HG23 THR A 10 1.008 -3.234 7.027 1.00 2.28 H new ATOM 154 N ALA A 11 4.861 0.069 6.078 1.00 0.88 N ATOM 155 CA ALA A 11 6.133 0.581 5.594 1.00 1.14 C ATOM 156 C ALA A 11 6.644 1.624 6.594 1.00 1.34 C ATOM 157 O ALA A 11 5.854 2.418 7.099 1.00 1.60 O ATOM 158 CB ALA A 11 5.946 1.182 4.200 1.00 1.17 C ATOM 0 H ALA A 11 4.227 0.790 6.422 1.00 0.88 H new ATOM 0 HA ALA A 11 6.869 -0.219 5.512 1.00 1.14 H new ATOM 0 HB1 ALA A 11 6.900 1.565 3.838 1.00 1.17 H new ATOM 0 HB2 ALA A 11 5.582 0.413 3.518 1.00 1.17 H new ATOM 0 HB3 ALA A 11 5.223 1.996 4.249 1.00 1.17 H new ATOM 164 N PRO A 12 7.957 1.617 6.894 1.00 1.37 N ATOM 165 CA PRO A 12 8.546 2.507 7.881 1.00 1.66 C ATOM 166 C PRO A 12 8.542 3.958 7.402 1.00 1.62 C ATOM 167 O PRO A 12 7.729 4.759 7.856 1.00 1.83 O ATOM 168 CB PRO A 12 9.977 1.994 8.067 1.00 1.79 C ATOM 169 CG PRO A 12 10.275 1.153 6.826 1.00 1.61 C ATOM 170 CD PRO A 12 8.918 0.717 6.287 1.00 1.30 C ATOM 0 HA PRO A 12 7.982 2.504 8.814 1.00 1.66 H new ATOM 0 HB2 PRO A 12 10.681 2.821 8.159 1.00 1.79 H new ATOM 0 HB3 PRO A 12 10.065 1.398 8.975 1.00 1.79 H new ATOM 0 HG2 PRO A 12 10.823 1.732 6.083 1.00 1.61 H new ATOM 0 HG3 PRO A 12 10.892 0.290 7.077 1.00 1.61 H new ATOM 0 HD2 PRO A 12 8.887 0.784 5.200 1.00 1.30 H new ATOM 0 HD3 PRO A 12 8.706 -0.320 6.549 1.00 1.30 H new ATOM 178 N GLY A 13 9.466 4.296 6.492 1.00 1.46 N ATOM 179 CA GLY A 13 9.620 5.657 6.005 1.00 1.41 C ATOM 180 C GLY A 13 8.582 6.003 4.941 1.00 1.30 C ATOM 181 O GLY A 13 8.866 6.797 4.047 1.00 1.21 O ATOM 0 H GLY A 13 10.120 3.631 6.080 1.00 1.46 H new ATOM 0 HA2 GLY A 13 9.530 6.353 6.839 1.00 1.41 H new ATOM 0 HA3 GLY A 13 10.620 5.783 5.591 1.00 1.41 H new ATOM 185 N CYS A 14 7.377 5.426 5.027 1.00 1.38 N ATOM 186 CA CYS A 14 6.318 5.749 4.078 1.00 1.41 C ATOM 187 C CYS A 14 4.952 5.575 4.736 1.00 1.78 C ATOM 188 O CYS A 14 4.223 6.548 4.896 1.00 3.98 O ATOM 189 CB CYS A 14 6.456 4.873 2.834 1.00 1.11 C ATOM 190 SG CYS A 14 5.290 5.458 1.585 1.00 1.37 S ATOM 0 H CYS A 14 7.118 4.741 5.737 1.00 1.38 H new ATOM 0 HA CYS A 14 6.408 6.791 3.771 1.00 1.41 H new ATOM 0 HB2 CYS A 14 7.475 4.918 2.451 1.00 1.11 H new ATOM 0 HB3 CYS A 14 6.254 3.831 3.081 1.00 1.11 H new ATOM 0 HG CYS A 14 5.536 4.870 0.452 1.00 1.37 H new ATOM 195 N GLY A 15 4.623 4.332 5.113 1.00 0.73 N ATOM 196 CA GLY A 15 3.363 3.991 5.774 1.00 0.71 C ATOM 197 C GLY A 15 2.185 4.831 5.271 1.00 0.59 C ATOM 198 O GLY A 15 1.560 5.542 6.055 1.00 0.62 O ATOM 0 H GLY A 15 5.233 3.528 4.964 1.00 0.73 H new ATOM 0 HA2 GLY A 15 3.146 2.935 5.612 1.00 0.71 H new ATOM 0 HA3 GLY A 15 3.472 4.132 6.849 1.00 0.71 H new ATOM 202 N GLN A 16 1.872 4.746 3.969 1.00 0.48 N ATOM 203 CA GLN A 16 0.749 5.486 3.408 1.00 0.34 C ATOM 204 C GLN A 16 -0.556 4.764 3.736 1.00 0.27 C ATOM 205 O GLN A 16 -0.549 3.567 4.043 1.00 0.22 O ATOM 206 CB GLN A 16 0.918 5.629 1.894 1.00 0.25 C ATOM 207 CG GLN A 16 1.812 6.831 1.583 1.00 0.27 C ATOM 208 CD GLN A 16 2.071 6.940 0.085 1.00 0.36 C ATOM 209 OE1 GLN A 16 1.021 7.222 -0.687 1.00 0.48 O flip ATOM 210 NE2 GLN A 16 3.201 6.772 -0.366 1.00 0.35 N flip ATOM 0 H GLN A 16 2.381 4.174 3.295 1.00 0.48 H new ATOM 0 HA GLN A 16 0.719 6.484 3.846 1.00 0.34 H new ATOM 0 HB2 GLN A 16 1.357 4.721 1.481 1.00 0.25 H new ATOM 0 HB3 GLN A 16 -0.056 5.756 1.421 1.00 0.25 H new ATOM 0 HG2 GLN A 16 1.338 7.745 1.942 1.00 0.27 H new ATOM 0 HG3 GLN A 16 2.759 6.733 2.114 1.00 0.27 H new ATOM 0 HE21 GLN A 16 3.975 6.558 0.263 1.00 0.35 H new ATOM 0 HE22 GLN A 16 3.366 6.847 -1.370 1.00 0.35 H new ATOM 219 N ARG A 17 -1.671 5.500 3.666 1.00 0.28 N ATOM 220 CA ARG A 17 -2.989 4.959 3.954 1.00 0.26 C ATOM 221 C ARG A 17 -3.901 5.192 2.763 1.00 0.20 C ATOM 222 O ARG A 17 -3.776 6.203 2.071 1.00 0.12 O ATOM 223 CB ARG A 17 -3.559 5.634 5.209 1.00 0.32 C ATOM 224 CG ARG A 17 -4.985 5.123 5.493 1.00 0.67 C ATOM 225 CD ARG A 17 -6.022 6.103 4.920 1.00 1.41 C ATOM 226 NE ARG A 17 -7.306 5.429 4.687 1.00 1.53 N ATOM 227 CZ ARG A 17 -8.491 6.068 4.696 1.00 1.53 C ATOM 228 NH1 ARG A 17 -8.539 7.404 4.780 1.00 2.85 N ATOM 229 NH2 ARG A 17 -9.628 5.363 4.617 1.00 0.89 N ATOM 0 H ARG A 17 -1.677 6.487 3.407 1.00 0.28 H new ATOM 0 HA ARG A 17 -2.916 3.887 4.137 1.00 0.26 H new ATOM 0 HB2 ARG A 17 -2.915 5.429 6.064 1.00 0.32 H new ATOM 0 HB3 ARG A 17 -3.574 6.715 5.073 1.00 0.32 H new ATOM 0 HG2 ARG A 17 -5.121 4.137 5.049 1.00 0.67 H new ATOM 0 HG3 ARG A 17 -5.133 5.012 6.567 1.00 0.67 H new ATOM 0 HD2 ARG A 17 -6.163 6.935 5.610 1.00 1.41 H new ATOM 0 HD3 ARG A 17 -5.653 6.524 3.985 1.00 1.41 H new ATOM 0 HE ARG A 17 -7.300 4.425 4.509 1.00 1.53 H new ATOM 0 HH11 ARG A 17 -7.675 7.943 4.838 1.00 2.85 H new ATOM 0 HH12 ARG A 17 -9.440 7.883 4.786 1.00 2.85 H new ATOM 0 HH21 ARG A 17 -9.594 4.346 4.550 1.00 0.89 H new ATOM 0 HH22 ARG A 17 -10.528 5.844 4.624 1.00 0.89 H new ATOM 243 N PHE A 18 -4.824 4.256 2.533 1.00 0.22 N ATOM 244 CA PHE A 18 -5.779 4.358 1.447 1.00 0.17 C ATOM 245 C PHE A 18 -7.137 3.867 1.929 1.00 0.35 C ATOM 246 O PHE A 18 -7.223 3.171 2.944 1.00 0.52 O ATOM 247 CB PHE A 18 -5.288 3.527 0.258 1.00 0.07 C ATOM 248 CG PHE A 18 -3.840 3.793 -0.103 1.00 0.09 C ATOM 249 CD1 PHE A 18 -2.812 3.181 0.634 1.00 0.15 C ATOM 250 CD2 PHE A 18 -3.520 4.663 -1.161 1.00 0.11 C ATOM 251 CE1 PHE A 18 -1.470 3.434 0.318 1.00 0.20 C ATOM 252 CE2 PHE A 18 -2.174 4.915 -1.479 1.00 0.19 C ATOM 253 CZ PHE A 18 -1.150 4.300 -0.738 1.00 0.22 C ATOM 0 H PHE A 18 -4.924 3.412 3.097 1.00 0.22 H new ATOM 0 HA PHE A 18 -5.876 5.395 1.126 1.00 0.17 H new ATOM 0 HB2 PHE A 18 -5.409 2.469 0.489 1.00 0.07 H new ATOM 0 HB3 PHE A 18 -5.916 3.738 -0.608 1.00 0.07 H new ATOM 0 HD1 PHE A 18 -3.057 2.513 1.447 1.00 0.15 H new ATOM 0 HD2 PHE A 18 -4.307 5.137 -1.728 1.00 0.11 H new ATOM 0 HE1 PHE A 18 -0.683 2.962 0.887 1.00 0.20 H new ATOM 0 HE2 PHE A 18 -1.927 5.581 -2.292 1.00 0.19 H new ATOM 0 HZ PHE A 18 -0.116 4.494 -0.982 1.00 0.22 H new ATOM 263 N THR A 19 -8.196 4.229 1.202 1.00 0.43 N ATOM 264 CA THR A 19 -9.552 3.805 1.533 1.00 0.61 C ATOM 265 C THR A 19 -9.919 2.539 0.747 1.00 0.09 C ATOM 266 O THR A 19 -11.065 2.095 0.799 1.00 0.58 O ATOM 267 CB THR A 19 -10.541 4.947 1.238 1.00 1.18 C ATOM 268 OG1 THR A 19 -11.841 4.552 1.630 1.00 3.47 O ATOM 269 CG2 THR A 19 -10.545 5.283 -0.259 1.00 1.41 C ATOM 0 H THR A 19 -8.136 4.820 0.373 1.00 0.43 H new ATOM 0 HA THR A 19 -9.607 3.568 2.596 1.00 0.61 H new ATOM 0 HB THR A 19 -10.233 5.831 1.796 1.00 1.18 H new ATOM 0 HG1 THR A 19 -11.947 3.588 1.489 1.00 3.47 H new ATOM 0 HG21 THR A 19 -11.250 6.092 -0.448 1.00 1.41 H new ATOM 0 HG22 THR A 19 -9.546 5.593 -0.565 1.00 1.41 H new ATOM 0 HG23 THR A 19 -10.842 4.402 -0.829 1.00 1.41 H new ATOM 277 N ASN A 20 -8.947 1.964 0.021 1.00 0.29 N ATOM 278 CA ASN A 20 -9.172 0.767 -0.774 1.00 0.43 C ATOM 279 C ASN A 20 -7.916 -0.091 -0.771 1.00 0.29 C ATOM 280 O ASN A 20 -6.806 0.427 -0.920 1.00 0.38 O ATOM 281 CB ASN A 20 -9.524 1.168 -2.211 1.00 1.02 C ATOM 282 CG ASN A 20 -11.033 1.192 -2.424 1.00 0.56 C ATOM 283 OD1 ASN A 20 -11.700 2.159 -2.065 1.00 1.33 O ATOM 284 ND2 ASN A 20 -11.570 0.123 -3.011 1.00 2.38 N ATOM 0 H ASN A 20 -7.992 2.320 -0.025 1.00 0.29 H new ATOM 0 HA ASN A 20 -9.996 0.196 -0.347 1.00 0.43 H new ATOM 0 HB2 ASN A 20 -9.108 2.152 -2.429 1.00 1.02 H new ATOM 0 HB3 ASN A 20 -9.067 0.467 -2.909 1.00 1.02 H new ATOM 0 HD21 ASN A 20 -12.575 0.085 -3.179 1.00 2.38 H new ATOM 0 HD22 ASN A 20 -10.976 -0.657 -3.292 1.00 2.38 H new ATOM 291 N GLU A 21 -8.092 -1.408 -0.616 1.00 0.17 N ATOM 292 CA GLU A 21 -6.979 -2.342 -0.650 1.00 0.16 C ATOM 293 C GLU A 21 -6.365 -2.349 -2.050 1.00 0.09 C ATOM 294 O GLU A 21 -5.199 -2.689 -2.214 1.00 0.03 O ATOM 295 CB GLU A 21 -7.463 -3.742 -0.246 1.00 0.35 C ATOM 296 CG GLU A 21 -8.505 -4.264 -1.243 1.00 0.43 C ATOM 297 CD GLU A 21 -9.076 -5.596 -0.774 1.00 0.62 C ATOM 298 OE1 GLU A 21 -8.450 -6.627 -1.098 1.00 0.34 O ATOM 299 OE2 GLU A 21 -10.128 -5.555 -0.098 1.00 1.19 O ATOM 0 H GLU A 21 -9.001 -1.845 -0.466 1.00 0.17 H new ATOM 0 HA GLU A 21 -6.212 -2.033 0.060 1.00 0.16 H new ATOM 0 HB2 GLU A 21 -6.616 -4.427 -0.205 1.00 0.35 H new ATOM 0 HB3 GLU A 21 -7.894 -3.708 0.754 1.00 0.35 H new ATOM 0 HG2 GLU A 21 -9.309 -3.536 -1.352 1.00 0.43 H new ATOM 0 HG3 GLU A 21 -8.048 -4.384 -2.225 1.00 0.43 H new ATOM 306 N ASP A 22 -7.159 -1.958 -3.054 1.00 0.13 N ATOM 307 CA ASP A 22 -6.708 -1.880 -4.432 1.00 0.10 C ATOM 308 C ASP A 22 -5.500 -0.953 -4.526 1.00 0.07 C ATOM 309 O ASP A 22 -4.479 -1.302 -5.120 1.00 0.07 O ATOM 310 CB ASP A 22 -7.851 -1.341 -5.294 1.00 0.08 C ATOM 311 CG ASP A 22 -9.145 -2.106 -5.043 1.00 0.08 C ATOM 312 OD1 ASP A 22 -9.807 -1.782 -4.027 1.00 0.19 O ATOM 313 OD2 ASP A 22 -9.450 -2.994 -5.866 1.00 0.10 O ATOM 0 H ASP A 22 -8.134 -1.688 -2.924 1.00 0.13 H new ATOM 0 HA ASP A 22 -6.418 -2.869 -4.786 1.00 0.10 H new ATOM 0 HB2 ASP A 22 -8.004 -0.284 -5.078 1.00 0.08 H new ATOM 0 HB3 ASP A 22 -7.581 -1.416 -6.347 1.00 0.08 H new ATOM 318 N HIS A 23 -5.624 0.240 -3.936 1.00 0.09 N ATOM 319 CA HIS A 23 -4.560 1.224 -3.954 1.00 0.08 C ATOM 320 C HIS A 23 -3.389 0.719 -3.121 1.00 0.08 C ATOM 321 O HIS A 23 -2.232 0.926 -3.480 1.00 0.15 O ATOM 322 CB HIS A 23 -5.080 2.553 -3.402 1.00 0.08 C ATOM 323 CG HIS A 23 -6.344 3.020 -4.077 1.00 0.27 C ATOM 324 ND1 HIS A 23 -6.680 2.670 -5.381 1.00 0.27 N ATOM 325 CD2 HIS A 23 -7.376 3.815 -3.651 1.00 0.68 C ATOM 326 CE1 HIS A 23 -7.863 3.259 -5.649 1.00 0.42 C ATOM 327 NE2 HIS A 23 -8.343 3.974 -4.631 1.00 0.75 N ATOM 0 H HIS A 23 -6.462 0.540 -3.438 1.00 0.09 H new ATOM 0 HA HIS A 23 -4.220 1.382 -4.978 1.00 0.08 H new ATOM 0 HB2 HIS A 23 -5.264 2.448 -2.333 1.00 0.08 H new ATOM 0 HB3 HIS A 23 -4.309 3.315 -3.520 1.00 0.08 H new ATOM 0 HD2 HIS A 23 -7.429 4.263 -2.670 1.00 0.68 H new ATOM 0 HE1 HIS A 23 -8.372 3.161 -6.596 1.00 0.42 H new ATOM 0 HE2 HIS A 23 -9.211 4.508 -4.585 1.00 0.75 H new ATOM 335 N LEU A 24 -3.695 0.050 -2.006 1.00 0.06 N ATOM 336 CA LEU A 24 -2.667 -0.500 -1.140 1.00 0.08 C ATOM 337 C LEU A 24 -1.866 -1.560 -1.898 1.00 0.07 C ATOM 338 O LEU A 24 -0.667 -1.684 -1.693 1.00 0.09 O ATOM 339 CB LEU A 24 -3.316 -1.111 0.103 1.00 0.10 C ATOM 340 CG LEU A 24 -2.269 -1.264 1.225 1.00 0.06 C ATOM 341 CD1 LEU A 24 -2.262 -0.012 2.095 1.00 0.15 C ATOM 342 CD2 LEU A 24 -2.617 -2.479 2.085 1.00 0.15 C ATOM 0 H LEU A 24 -4.649 -0.120 -1.688 1.00 0.06 H new ATOM 0 HA LEU A 24 -1.989 0.295 -0.829 1.00 0.08 H new ATOM 0 HB2 LEU A 24 -4.136 -0.478 0.443 1.00 0.10 H new ATOM 0 HB3 LEU A 24 -3.744 -2.083 -0.141 1.00 0.10 H new ATOM 0 HG LEU A 24 -1.283 -1.401 0.781 1.00 0.06 H new ATOM 0 HD11 LEU A 24 -1.521 -0.123 2.887 1.00 0.15 H new ATOM 0 HD12 LEU A 24 -2.012 0.855 1.483 1.00 0.15 H new ATOM 0 HD13 LEU A 24 -3.248 0.129 2.538 1.00 0.15 H new ATOM 0 HD21 LEU A 24 -1.877 -2.587 2.878 1.00 0.15 H new ATOM 0 HD22 LEU A 24 -3.604 -2.342 2.526 1.00 0.15 H new ATOM 0 HD23 LEU A 24 -2.618 -3.375 1.465 1.00 0.15 H new ATOM 354 N ALA A 25 -2.536 -2.324 -2.770 1.00 0.06 N ATOM 355 CA ALA A 25 -1.896 -3.384 -3.535 1.00 0.10 C ATOM 356 C ALA A 25 -0.816 -2.808 -4.449 1.00 0.09 C ATOM 357 O ALA A 25 0.348 -3.183 -4.334 1.00 0.11 O ATOM 358 CB ALA A 25 -2.953 -4.130 -4.351 1.00 0.12 C ATOM 0 H ALA A 25 -3.533 -2.220 -2.960 1.00 0.06 H new ATOM 0 HA ALA A 25 -1.417 -4.083 -2.849 1.00 0.10 H new ATOM 0 HB1 ALA A 25 -2.476 -4.924 -4.925 1.00 0.12 H new ATOM 0 HB2 ALA A 25 -3.693 -4.563 -3.678 1.00 0.12 H new ATOM 0 HB3 ALA A 25 -3.444 -3.435 -5.032 1.00 0.12 H new ATOM 364 N VAL A 26 -1.198 -1.902 -5.362 1.00 0.10 N ATOM 365 CA VAL A 26 -0.240 -1.301 -6.290 1.00 0.13 C ATOM 366 C VAL A 26 0.854 -0.568 -5.508 1.00 0.08 C ATOM 367 O VAL A 26 2.018 -0.579 -5.902 1.00 0.05 O ATOM 368 CB VAL A 26 -0.958 -0.353 -7.271 1.00 0.19 C ATOM 369 CG1 VAL A 26 -1.948 -1.151 -8.124 1.00 0.25 C ATOM 370 CG2 VAL A 26 -1.710 0.751 -6.517 1.00 0.20 C ATOM 0 H VAL A 26 -2.157 -1.574 -5.474 1.00 0.10 H new ATOM 0 HA VAL A 26 0.229 -2.090 -6.878 1.00 0.13 H new ATOM 0 HB VAL A 26 -0.207 0.113 -7.910 1.00 0.19 H new ATOM 0 HG11 VAL A 26 -2.455 -0.480 -8.817 1.00 0.25 H new ATOM 0 HG12 VAL A 26 -1.411 -1.915 -8.686 1.00 0.25 H new ATOM 0 HG13 VAL A 26 -2.684 -1.628 -7.477 1.00 0.25 H new ATOM 0 HG21 VAL A 26 -2.208 1.406 -7.232 1.00 0.20 H new ATOM 0 HG22 VAL A 26 -2.453 0.301 -5.859 1.00 0.20 H new ATOM 0 HG23 VAL A 26 -1.004 1.332 -5.923 1.00 0.20 H new ATOM 380 N HIS A 27 0.475 0.064 -4.394 1.00 0.09 N ATOM 381 CA HIS A 27 1.409 0.786 -3.551 1.00 0.07 C ATOM 382 C HIS A 27 2.422 -0.186 -2.937 1.00 0.06 C ATOM 383 O HIS A 27 3.617 0.106 -2.889 1.00 0.11 O ATOM 384 CB HIS A 27 0.612 1.512 -2.468 1.00 0.09 C ATOM 385 CG HIS A 27 1.471 2.061 -1.372 1.00 0.10 C ATOM 386 ND1 HIS A 27 2.243 3.204 -1.520 1.00 0.08 N ATOM 387 CD2 HIS A 27 1.692 1.645 -0.091 1.00 0.14 C ATOM 388 CE1 HIS A 27 2.864 3.402 -0.344 1.00 0.08 C ATOM 389 NE2 HIS A 27 2.567 2.483 0.579 1.00 0.13 N ATOM 0 H HIS A 27 -0.488 0.085 -4.059 1.00 0.09 H new ATOM 0 HA HIS A 27 1.969 1.515 -4.137 1.00 0.07 H new ATOM 0 HB2 HIS A 27 0.051 2.328 -2.924 1.00 0.09 H new ATOM 0 HB3 HIS A 27 -0.117 0.824 -2.040 1.00 0.09 H new ATOM 0 HD2 HIS A 27 1.239 0.768 0.347 1.00 0.14 H new ATOM 0 HE1 HIS A 27 3.539 4.226 -0.163 1.00 0.08 H new ATOM 0 HE2 HIS A 27 2.902 2.415 1.540 1.00 0.13 H new ATOM 397 N LYS A 28 1.942 -1.341 -2.469 1.00 0.06 N ATOM 398 CA LYS A 28 2.795 -2.354 -1.869 1.00 0.07 C ATOM 399 C LYS A 28 3.715 -2.942 -2.937 1.00 0.08 C ATOM 400 O LYS A 28 4.890 -3.189 -2.679 1.00 0.16 O ATOM 401 CB LYS A 28 1.914 -3.442 -1.237 1.00 0.10 C ATOM 402 CG LYS A 28 2.733 -4.295 -0.262 1.00 0.26 C ATOM 403 CD LYS A 28 3.009 -3.502 1.023 1.00 0.84 C ATOM 404 CE LYS A 28 3.362 -4.461 2.166 1.00 1.07 C ATOM 405 NZ LYS A 28 4.622 -5.173 1.895 1.00 1.21 N ATOM 0 H LYS A 28 0.954 -1.594 -2.498 1.00 0.06 H new ATOM 0 HA LYS A 28 3.416 -1.913 -1.089 1.00 0.07 H new ATOM 0 HB2 LYS A 28 1.077 -2.981 -0.712 1.00 0.10 H new ATOM 0 HB3 LYS A 28 1.491 -4.075 -2.017 1.00 0.10 H new ATOM 0 HG2 LYS A 28 2.193 -5.211 -0.025 1.00 0.26 H new ATOM 0 HG3 LYS A 28 3.674 -4.591 -0.726 1.00 0.26 H new ATOM 0 HD2 LYS A 28 3.828 -2.802 0.859 1.00 0.84 H new ATOM 0 HD3 LYS A 28 2.133 -2.911 1.291 1.00 0.84 H new ATOM 0 HE2 LYS A 28 3.450 -3.903 3.098 1.00 1.07 H new ATOM 0 HE3 LYS A 28 2.556 -5.182 2.301 1.00 1.07 H new ATOM 0 HZ1 LYS A 28 4.826 -5.827 2.677 1.00 1.21 H new ATOM 0 HZ2 LYS A 28 4.534 -5.710 1.009 1.00 1.21 H new ATOM 0 HZ3 LYS A 28 5.397 -4.485 1.807 1.00 1.21 H new ATOM 419 N HIS A 29 3.178 -3.160 -4.143 1.00 0.10 N ATOM 420 CA HIS A 29 3.959 -3.690 -5.246 1.00 0.17 C ATOM 421 C HIS A 29 5.064 -2.702 -5.613 1.00 0.15 C ATOM 422 O HIS A 29 6.165 -3.111 -5.955 1.00 0.26 O ATOM 423 CB HIS A 29 3.046 -3.955 -6.444 1.00 0.24 C ATOM 424 CG HIS A 29 3.793 -4.534 -7.619 1.00 0.53 C ATOM 425 ND1 HIS A 29 3.588 -4.106 -8.925 1.00 2.01 N ATOM 426 CD2 HIS A 29 4.753 -5.511 -7.715 1.00 2.23 C ATOM 427 CE1 HIS A 29 4.415 -4.831 -9.706 1.00 1.66 C ATOM 428 NE2 HIS A 29 5.155 -5.708 -9.028 1.00 1.71 N ATOM 0 H HIS A 29 2.202 -2.974 -4.372 1.00 0.10 H new ATOM 0 HA HIS A 29 4.421 -4.632 -4.950 1.00 0.17 H new ATOM 0 HB2 HIS A 29 2.252 -4.641 -6.148 1.00 0.24 H new ATOM 0 HB3 HIS A 29 2.566 -3.024 -6.745 1.00 0.24 H new ATOM 0 HD2 HIS A 29 5.147 -6.059 -6.872 1.00 2.23 H new ATOM 0 HE1 HIS A 29 4.472 -4.712 -10.778 1.00 1.66 H new ATOM 0 HE2 HIS A 29 5.848 -6.364 -9.387 1.00 1.71 H new ATOM 436 N LYS A 30 4.768 -1.396 -5.537 1.00 0.14 N ATOM 437 CA LYS A 30 5.749 -0.368 -5.848 1.00 0.26 C ATOM 438 C LYS A 30 6.913 -0.446 -4.858 1.00 0.38 C ATOM 439 O LYS A 30 8.058 -0.196 -5.231 1.00 0.63 O ATOM 440 CB LYS A 30 5.083 1.011 -5.814 1.00 0.33 C ATOM 441 CG LYS A 30 6.064 2.070 -6.330 1.00 0.39 C ATOM 442 CD LYS A 30 5.306 3.345 -6.723 1.00 0.65 C ATOM 443 CE LYS A 30 4.654 3.974 -5.487 1.00 2.63 C ATOM 444 NZ LYS A 30 4.057 5.281 -5.815 1.00 3.98 N ATOM 0 H LYS A 30 3.854 -1.035 -5.262 1.00 0.14 H new ATOM 0 HA LYS A 30 6.145 -0.530 -6.851 1.00 0.26 H new ATOM 0 HB2 LYS A 30 4.182 1.006 -6.428 1.00 0.33 H new ATOM 0 HB3 LYS A 30 4.774 1.252 -4.797 1.00 0.33 H new ATOM 0 HG2 LYS A 30 6.802 2.299 -5.561 1.00 0.39 H new ATOM 0 HG3 LYS A 30 6.610 1.683 -7.190 1.00 0.39 H new ATOM 0 HD2 LYS A 30 5.991 4.057 -7.184 1.00 0.65 H new ATOM 0 HD3 LYS A 30 4.544 3.110 -7.466 1.00 0.65 H new ATOM 0 HE2 LYS A 30 3.886 3.306 -5.097 1.00 2.63 H new ATOM 0 HE3 LYS A 30 5.399 4.097 -4.701 1.00 2.63 H new ATOM 0 HZ1 LYS A 30 3.622 5.688 -4.963 1.00 3.98 H new ATOM 0 HZ2 LYS A 30 4.797 5.922 -6.165 1.00 3.98 H new ATOM 0 HZ3 LYS A 30 3.331 5.157 -6.549 1.00 3.98 H new ATOM 458 N HIS A 31 6.625 -0.802 -3.600 1.00 0.22 N ATOM 459 CA HIS A 31 7.664 -0.961 -2.594 1.00 0.30 C ATOM 460 C HIS A 31 8.474 -2.209 -2.918 1.00 0.31 C ATOM 461 O HIS A 31 9.678 -2.129 -3.148 1.00 0.45 O ATOM 462 CB HIS A 31 7.032 -1.085 -1.207 1.00 0.31 C ATOM 463 CG HIS A 31 6.605 0.239 -0.633 1.00 0.31 C ATOM 464 ND1 HIS A 31 7.489 1.300 -0.475 1.00 0.29 N ATOM 465 CD2 HIS A 31 5.403 0.706 -0.157 1.00 0.34 C ATOM 466 CE1 HIS A 31 6.790 2.313 0.069 1.00 0.31 C ATOM 467 NE2 HIS A 31 5.509 2.016 0.293 1.00 0.34 N ATOM 0 H HIS A 31 5.680 -0.984 -3.262 1.00 0.22 H new ATOM 0 HA HIS A 31 8.319 -0.090 -2.597 1.00 0.30 H new ATOM 0 HB2 HIS A 31 6.166 -1.745 -1.266 1.00 0.31 H new ATOM 0 HB3 HIS A 31 7.745 -1.555 -0.530 1.00 0.31 H new ATOM 0 HD1 HIS A 31 8.478 1.309 -0.724 1.00 0.29 H new ATOM 0 HD2 HIS A 31 4.491 0.127 -0.136 1.00 0.34 H new ATOM 0 HE1 HIS A 31 7.224 3.274 0.302 1.00 0.31 H new ATOM 475 N GLU A 32 7.801 -3.366 -2.938 1.00 0.37 N ATOM 476 CA GLU A 32 8.445 -4.634 -3.239 1.00 0.46 C ATOM 477 C GLU A 32 8.411 -4.870 -4.744 1.00 0.97 C ATOM 478 O GLU A 32 7.954 -5.916 -5.208 1.00 2.66 O ATOM 479 CB GLU A 32 7.730 -5.761 -2.486 1.00 1.63 C ATOM 480 CG GLU A 32 7.897 -5.567 -0.973 1.00 2.50 C ATOM 481 CD GLU A 32 6.571 -5.216 -0.313 1.00 1.81 C ATOM 482 OE1 GLU A 32 5.659 -6.070 -0.379 1.00 1.44 O ATOM 483 OE2 GLU A 32 6.488 -4.104 0.257 1.00 1.89 O ATOM 0 H GLU A 32 6.802 -3.441 -2.746 1.00 0.37 H new ATOM 0 HA GLU A 32 9.486 -4.614 -2.916 1.00 0.46 H new ATOM 0 HB2 GLU A 32 6.671 -5.769 -2.746 1.00 1.63 H new ATOM 0 HB3 GLU A 32 8.139 -6.726 -2.785 1.00 1.63 H new ATOM 0 HG2 GLU A 32 8.297 -6.478 -0.529 1.00 2.50 H new ATOM 0 HG3 GLU A 32 8.622 -4.775 -0.783 1.00 2.50 H new ATOM 490 N MET A 33 8.900 -3.886 -5.506 1.00 0.29 N ATOM 491 CA MET A 33 8.939 -3.973 -6.959 1.00 0.95 C ATOM 492 C MET A 33 10.011 -4.980 -7.383 1.00 2.85 C ATOM 493 O MET A 33 11.117 -4.597 -7.752 1.00 3.40 O ATOM 494 CB MET A 33 9.220 -2.578 -7.536 1.00 0.82 C ATOM 495 CG MET A 33 8.887 -2.550 -9.029 1.00 1.91 C ATOM 496 SD MET A 33 7.110 -2.602 -9.382 1.00 1.34 S ATOM 497 CE MET A 33 7.169 -2.504 -11.187 1.00 1.12 C ATOM 0 H MET A 33 9.276 -3.015 -5.131 1.00 0.29 H new ATOM 0 HA MET A 33 7.981 -4.320 -7.345 1.00 0.95 H new ATOM 0 HB2 MET A 33 8.626 -1.831 -7.009 1.00 0.82 H new ATOM 0 HB3 MET A 33 10.267 -2.317 -7.384 1.00 0.82 H new ATOM 0 HG2 MET A 33 9.309 -1.647 -9.469 1.00 1.91 H new ATOM 0 HG3 MET A 33 9.370 -3.398 -9.516 1.00 1.91 H new ATOM 0 HE1 MET A 33 6.155 -2.523 -11.586 1.00 1.12 H new ATOM 0 HE2 MET A 33 7.659 -1.577 -11.485 1.00 1.12 H new ATOM 0 HE3 MET A 33 7.729 -3.353 -11.579 1.00 1.12 H new