USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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 -134:sc= -0.593 USER MOD Set 1.2: A 14 CYS SG : rot -139:sc= 0.247 USER MOD Set 1.3: A 16 GLN :FLIP amide:sc= 0.0468 X(o=-0.87,f=-0.53) USER MOD Set 1.4: A 27 HIS :FLIP no HE2:sc= -0.959 F(o=-2.3,f=-0.53) USER MOD Set 1.5: A 31 HIS : no HD1:sc= 0.729 K(o=-0.53,f=-6.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.17 K(o=1.2,f=-0.025) USER MOD Single : A 23 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.24) USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= 1.18 (180deg=1.14) USER MOD Single : A 29 HIS : no HD1:sc= -0.0214 X(o=-0.021,f=-0.32) USER MOD Single : A 30 LYS NZ :NH3+ -123:sc= -0.289 (180deg=-1.37) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 6 -8.221 0.525 8.456 1.00 1.28 N ATOM 78 CA PRO A 6 -7.162 1.383 7.976 1.00 0.75 C ATOM 79 C PRO A 6 -6.159 0.585 7.143 1.00 0.72 C ATOM 80 O PRO A 6 -5.427 -0.248 7.678 1.00 0.79 O ATOM 81 CB PRO A 6 -6.512 1.991 9.220 1.00 0.99 C ATOM 82 CG PRO A 6 -7.217 1.379 10.437 1.00 1.42 C ATOM 83 CD PRO A 6 -8.316 0.462 9.898 1.00 1.50 C ATOM 0 HA PRO A 6 -7.542 2.167 7.321 1.00 0.75 H new ATOM 0 HB2 PRO A 6 -5.444 1.773 9.243 1.00 0.99 H new ATOM 0 HB3 PRO A 6 -6.616 3.076 9.219 1.00 0.99 H new ATOM 0 HG2 PRO A 6 -6.512 0.818 11.050 1.00 1.42 H new ATOM 0 HG3 PRO A 6 -7.640 2.158 11.071 1.00 1.42 H new ATOM 0 HD2 PRO A 6 -8.180 -0.560 10.253 1.00 1.50 H new ATOM 0 HD3 PRO A 6 -9.298 0.790 10.238 1.00 1.50 H new ATOM 91 N PHE A 7 -6.127 0.849 5.831 1.00 0.60 N ATOM 92 CA PHE A 7 -5.211 0.175 4.926 1.00 0.52 C ATOM 93 C PHE A 7 -3.832 0.827 5.043 1.00 0.55 C ATOM 94 O PHE A 7 -3.372 1.481 4.112 1.00 0.57 O ATOM 95 CB PHE A 7 -5.739 0.273 3.484 1.00 0.46 C ATOM 96 CG PHE A 7 -7.100 -0.368 3.268 1.00 0.45 C ATOM 97 CD1 PHE A 7 -8.272 0.297 3.671 1.00 0.57 C ATOM 98 CD2 PHE A 7 -7.194 -1.626 2.645 1.00 0.60 C ATOM 99 CE1 PHE A 7 -9.527 -0.291 3.456 1.00 0.53 C ATOM 100 CE2 PHE A 7 -8.453 -2.212 2.428 1.00 0.66 C ATOM 101 CZ PHE A 7 -9.619 -1.543 2.833 1.00 0.47 C ATOM 0 H PHE A 7 -6.734 1.532 5.377 1.00 0.60 H new ATOM 0 HA PHE A 7 -5.131 -0.880 5.189 1.00 0.52 H new ATOM 0 HB2 PHE A 7 -5.797 1.324 3.202 1.00 0.46 H new ATOM 0 HB3 PHE A 7 -5.019 -0.197 2.814 1.00 0.46 H new ATOM 0 HD1 PHE A 7 -8.205 1.264 4.148 1.00 0.57 H new ATOM 0 HD2 PHE A 7 -6.298 -2.142 2.333 1.00 0.60 H new ATOM 0 HE1 PHE A 7 -10.424 0.222 3.771 1.00 0.53 H new ATOM 0 HE2 PHE A 7 -8.524 -3.178 1.949 1.00 0.66 H new ATOM 0 HZ PHE A 7 -10.586 -1.993 2.665 1.00 0.47 H new ATOM 111 N LEU A 8 -3.180 0.653 6.198 1.00 0.55 N ATOM 112 CA LEU A 8 -1.869 1.237 6.449 1.00 0.58 C ATOM 113 C LEU A 8 -0.780 0.343 5.865 1.00 0.54 C ATOM 114 O LEU A 8 -0.535 -0.748 6.372 1.00 0.65 O ATOM 115 CB LEU A 8 -1.668 1.399 7.961 1.00 0.76 C ATOM 116 CG LEU A 8 -2.507 2.571 8.488 1.00 1.21 C ATOM 117 CD1 LEU A 8 -2.753 2.388 9.987 1.00 1.66 C ATOM 118 CD2 LEU A 8 -1.762 3.889 8.255 1.00 2.18 C ATOM 0 H LEU A 8 -3.548 0.106 6.977 1.00 0.55 H new ATOM 0 HA LEU A 8 -1.808 2.215 5.971 1.00 0.58 H new ATOM 0 HB2 LEU A 8 -1.953 0.480 8.473 1.00 0.76 H new ATOM 0 HB3 LEU A 8 -0.614 1.571 8.178 1.00 0.76 H new ATOM 0 HG LEU A 8 -3.460 2.596 7.959 1.00 1.21 H new ATOM 0 HD11 LEU A 8 -3.349 3.220 10.362 1.00 1.66 H new ATOM 0 HD12 LEU A 8 -3.288 1.453 10.157 1.00 1.66 H new ATOM 0 HD13 LEU A 8 -1.798 2.360 10.512 1.00 1.66 H new ATOM 0 HD21 LEU A 8 -2.362 4.718 8.631 1.00 2.18 H new ATOM 0 HD22 LEU A 8 -0.807 3.865 8.780 1.00 2.18 H new ATOM 0 HD23 LEU A 8 -1.586 4.024 7.188 1.00 2.18 H new ATOM 130 N CYS A 9 -0.117 0.808 4.799 1.00 0.41 N ATOM 131 CA CYS A 9 0.963 0.050 4.181 1.00 0.46 C ATOM 132 C CYS A 9 2.165 0.014 5.116 1.00 0.65 C ATOM 133 O CYS A 9 2.531 1.032 5.695 1.00 0.16 O ATOM 134 CB CYS A 9 1.355 0.694 2.855 1.00 0.40 C ATOM 135 SG CYS A 9 2.747 -0.231 2.152 1.00 0.66 S ATOM 0 H CYS A 9 -0.313 1.704 4.352 1.00 0.41 H new ATOM 0 HA CYS A 9 0.625 -0.969 3.994 1.00 0.46 H new ATOM 0 HB2 CYS A 9 0.510 0.687 2.167 1.00 0.40 H new ATOM 0 HB3 CYS A 9 1.633 1.737 3.008 1.00 0.40 H new ATOM 0 HG CYS A 9 3.655 0.601 1.736 1.00 0.66 H new ATOM 140 N THR A 10 2.789 -1.158 5.254 1.00 1.43 N ATOM 141 CA THR A 10 3.960 -1.313 6.096 1.00 1.68 C ATOM 142 C THR A 10 5.216 -0.956 5.294 1.00 1.78 C ATOM 143 O THR A 10 5.875 -1.837 4.748 1.00 1.95 O ATOM 144 CB THR A 10 4.020 -2.759 6.609 1.00 2.12 C ATOM 145 OG1 THR A 10 2.758 -3.126 7.125 1.00 2.17 O ATOM 146 CG2 THR A 10 5.072 -2.877 7.715 1.00 2.31 C ATOM 0 H THR A 10 2.494 -2.015 4.786 1.00 1.43 H new ATOM 0 HA THR A 10 3.903 -0.642 6.953 1.00 1.68 H new ATOM 0 HB THR A 10 4.289 -3.420 5.785 1.00 2.12 H new ATOM 0 HG1 THR A 10 2.794 -4.049 7.451 1.00 2.17 H new ATOM 0 HG21 THR A 10 5.109 -3.906 8.074 1.00 2.31 H new ATOM 0 HG22 THR A 10 6.048 -2.595 7.320 1.00 2.31 H new ATOM 0 HG23 THR A 10 4.809 -2.214 8.539 1.00 2.31 H new ATOM 154 N ALA A 11 5.542 0.346 5.226 1.00 1.85 N ATOM 155 CA ALA A 11 6.725 0.816 4.521 1.00 2.12 C ATOM 156 C ALA A 11 7.430 1.853 5.400 1.00 2.21 C ATOM 157 O ALA A 11 6.760 2.650 6.058 1.00 2.30 O ATOM 158 CB ALA A 11 6.317 1.410 3.172 1.00 2.03 C ATOM 0 H ALA A 11 4.992 1.089 5.657 1.00 1.85 H new ATOM 0 HA ALA A 11 7.412 -0.007 4.325 1.00 2.12 H new ATOM 0 HB1 ALA A 11 7.205 1.761 2.646 1.00 2.03 H new ATOM 0 HB2 ALA A 11 5.819 0.647 2.574 1.00 2.03 H new ATOM 0 HB3 ALA A 11 5.636 2.246 3.333 1.00 2.03 H new ATOM 164 N PRO A 12 8.778 1.843 5.428 1.00 2.20 N ATOM 165 CA PRO A 12 9.555 2.730 6.275 1.00 2.27 C ATOM 166 C PRO A 12 9.316 4.194 5.919 1.00 2.25 C ATOM 167 O PRO A 12 9.762 4.661 4.872 1.00 3.70 O ATOM 168 CB PRO A 12 11.018 2.336 6.046 1.00 2.41 C ATOM 169 CG PRO A 12 11.029 1.412 4.826 1.00 2.31 C ATOM 170 CD PRO A 12 9.590 0.946 4.632 1.00 2.16 C ATOM 0 HA PRO A 12 9.270 2.631 7.322 1.00 2.27 H new ATOM 0 HB2 PRO A 12 11.635 3.217 5.872 1.00 2.41 H new ATOM 0 HB3 PRO A 12 11.426 1.830 6.921 1.00 2.41 H new ATOM 0 HG2 PRO A 12 11.390 1.938 3.942 1.00 2.31 H new ATOM 0 HG3 PRO A 12 11.695 0.564 4.986 1.00 2.31 H new ATOM 0 HD2 PRO A 12 9.303 0.987 3.581 1.00 2.16 H new ATOM 0 HD3 PRO A 12 9.466 -0.087 4.957 1.00 2.16 H new ATOM 178 N GLY A 13 8.615 4.919 6.801 1.00 2.46 N ATOM 179 CA GLY A 13 8.368 6.344 6.623 1.00 2.75 C ATOM 180 C GLY A 13 7.306 6.622 5.554 1.00 2.49 C ATOM 181 O GLY A 13 6.558 7.587 5.673 1.00 3.45 O ATOM 0 H GLY A 13 8.208 4.531 7.652 1.00 2.46 H new ATOM 0 HA2 GLY A 13 8.048 6.776 7.571 1.00 2.75 H new ATOM 0 HA3 GLY A 13 9.298 6.840 6.345 1.00 2.75 H new ATOM 185 N CYS A 14 7.243 5.792 4.505 1.00 1.93 N ATOM 186 CA CYS A 14 6.302 6.014 3.417 1.00 1.99 C ATOM 187 C CYS A 14 4.900 5.591 3.835 1.00 2.32 C ATOM 188 O CYS A 14 3.958 6.338 3.613 1.00 4.42 O ATOM 189 CB CYS A 14 6.758 5.242 2.180 1.00 1.79 C ATOM 190 SG CYS A 14 5.604 5.572 0.826 1.00 2.06 S ATOM 0 H CYS A 14 7.832 4.967 4.393 1.00 1.93 H new ATOM 0 HA CYS A 14 6.274 7.077 3.176 1.00 1.99 H new ATOM 0 HB2 CYS A 14 7.767 5.544 1.898 1.00 1.79 H new ATOM 0 HB3 CYS A 14 6.793 4.174 2.394 1.00 1.79 H new ATOM 0 HG CYS A 14 5.381 4.473 0.168 1.00 2.06 H new ATOM 195 N GLY A 15 4.797 4.384 4.434 1.00 1.29 N ATOM 196 CA GLY A 15 3.542 3.772 4.895 1.00 1.57 C ATOM 197 C GLY A 15 2.316 4.661 4.690 1.00 1.15 C ATOM 198 O GLY A 15 1.845 5.297 5.631 1.00 1.16 O ATOM 0 H GLY A 15 5.611 3.796 4.613 1.00 1.29 H new ATOM 0 HA2 GLY A 15 3.391 2.831 4.366 1.00 1.57 H new ATOM 0 HA3 GLY A 15 3.633 3.531 5.954 1.00 1.57 H new ATOM 202 N GLN A 16 1.795 4.695 3.456 1.00 0.90 N ATOM 203 CA GLN A 16 0.618 5.489 3.137 1.00 0.50 C ATOM 204 C GLN A 16 -0.642 4.741 3.570 1.00 0.33 C ATOM 205 O GLN A 16 -0.596 3.535 3.834 1.00 0.33 O ATOM 206 CB GLN A 16 0.578 5.767 1.632 1.00 0.53 C ATOM 207 CG GLN A 16 1.683 6.757 1.251 1.00 0.62 C ATOM 208 CD GLN A 16 1.650 7.062 -0.243 1.00 0.89 C ATOM 209 OE1 GLN A 16 0.555 7.663 -0.711 1.00 1.31 O flip ATOM 210 NE2 GLN A 16 2.599 6.758 -0.962 1.00 0.96 N flip ATOM 0 H GLN A 16 2.177 4.177 2.665 1.00 0.90 H new ATOM 0 HA GLN A 16 0.665 6.438 3.671 1.00 0.50 H new ATOM 0 HB2 GLN A 16 0.706 4.837 1.079 1.00 0.53 H new ATOM 0 HB3 GLN A 16 -0.395 6.172 1.355 1.00 0.53 H new ATOM 0 HG2 GLN A 16 1.561 7.680 1.817 1.00 0.62 H new ATOM 0 HG3 GLN A 16 2.655 6.344 1.520 1.00 0.62 H new ATOM 0 HE21 GLN A 16 3.417 6.299 -0.560 1.00 0.96 H new ATOM 0 HE22 GLN A 16 2.569 6.965 -1.960 1.00 0.96 H new ATOM 219 N ARG A 17 -1.765 5.468 3.634 1.00 0.23 N ATOM 220 CA ARG A 17 -3.050 4.904 4.016 1.00 0.19 C ATOM 221 C ARG A 17 -4.047 5.134 2.898 1.00 0.15 C ATOM 222 O ARG A 17 -3.978 6.141 2.193 1.00 0.15 O ATOM 223 CB ARG A 17 -3.544 5.557 5.312 1.00 0.32 C ATOM 224 CG ARG A 17 -4.742 4.776 5.890 1.00 0.23 C ATOM 225 CD ARG A 17 -6.069 5.472 5.536 1.00 0.80 C ATOM 226 NE ARG A 17 -7.201 4.782 6.176 1.00 0.43 N ATOM 227 CZ ARG A 17 -8.488 5.004 5.841 1.00 0.25 C ATOM 228 NH1 ARG A 17 -8.797 5.950 4.943 1.00 2.04 N ATOM 229 NH2 ARG A 17 -9.461 4.279 6.407 1.00 1.72 N ATOM 0 H ARG A 17 -1.800 6.465 3.420 1.00 0.23 H new ATOM 0 HA ARG A 17 -2.943 3.833 4.188 1.00 0.19 H new ATOM 0 HB2 ARG A 17 -2.735 5.586 6.042 1.00 0.32 H new ATOM 0 HB3 ARG A 17 -3.835 6.589 5.118 1.00 0.32 H new ATOM 0 HG2 ARG A 17 -4.743 3.759 5.497 1.00 0.23 H new ATOM 0 HG3 ARG A 17 -4.644 4.699 6.973 1.00 0.23 H new ATOM 0 HD2 ARG A 17 -6.039 6.512 5.861 1.00 0.80 H new ATOM 0 HD3 ARG A 17 -6.205 5.480 4.455 1.00 0.80 H new ATOM 0 HE ARG A 17 -7.002 4.102 6.910 1.00 0.43 H new ATOM 0 HH11 ARG A 17 -8.058 6.504 4.511 1.00 2.04 H new ATOM 0 HH12 ARG A 17 -9.772 6.116 4.692 1.00 2.04 H new ATOM 0 HH21 ARG A 17 -9.228 3.559 7.091 1.00 1.72 H new ATOM 0 HH22 ARG A 17 -10.435 4.447 6.154 1.00 1.72 H new ATOM 243 N PHE A 18 -4.975 4.197 2.749 1.00 0.26 N ATOM 244 CA PHE A 18 -6.012 4.277 1.738 1.00 0.43 C ATOM 245 C PHE A 18 -7.304 3.715 2.316 1.00 0.70 C ATOM 246 O PHE A 18 -7.336 3.306 3.473 1.00 0.78 O ATOM 247 CB PHE A 18 -5.580 3.488 0.495 1.00 0.33 C ATOM 248 CG PHE A 18 -4.200 3.869 -0.003 1.00 0.34 C ATOM 249 CD1 PHE A 18 -3.065 3.248 0.542 1.00 0.29 C ATOM 250 CD2 PHE A 18 -4.052 4.851 -0.999 1.00 0.59 C ATOM 251 CE1 PHE A 18 -1.783 3.601 0.094 1.00 0.52 C ATOM 252 CE2 PHE A 18 -2.769 5.207 -1.448 1.00 0.72 C ATOM 253 CZ PHE A 18 -1.635 4.583 -0.900 1.00 0.69 C ATOM 0 H PHE A 18 -5.026 3.360 3.329 1.00 0.26 H new ATOM 0 HA PHE A 18 -6.176 5.314 1.444 1.00 0.43 H new ATOM 0 HB2 PHE A 18 -5.595 2.423 0.725 1.00 0.33 H new ATOM 0 HB3 PHE A 18 -6.305 3.652 -0.302 1.00 0.33 H new ATOM 0 HD1 PHE A 18 -3.179 2.496 1.309 1.00 0.29 H new ATOM 0 HD2 PHE A 18 -4.924 5.331 -1.418 1.00 0.59 H new ATOM 0 HE1 PHE A 18 -0.912 3.119 0.512 1.00 0.52 H new ATOM 0 HE2 PHE A 18 -2.654 5.960 -2.214 1.00 0.72 H new ATOM 0 HZ PHE A 18 -0.649 4.859 -1.243 1.00 0.69 H new ATOM 263 N THR A 19 -8.362 3.697 1.505 1.00 0.98 N ATOM 264 CA THR A 19 -9.656 3.156 1.912 1.00 1.30 C ATOM 265 C THR A 19 -10.017 1.960 1.020 1.00 0.70 C ATOM 266 O THR A 19 -11.168 1.533 0.989 1.00 0.70 O ATOM 267 CB THR A 19 -10.721 4.260 1.812 1.00 1.90 C ATOM 268 OG1 THR A 19 -10.140 5.509 2.130 1.00 3.40 O ATOM 269 CG2 THR A 19 -11.863 3.977 2.793 1.00 3.52 C ATOM 0 H THR A 19 -8.345 4.056 0.551 1.00 0.98 H new ATOM 0 HA THR A 19 -9.609 2.810 2.945 1.00 1.30 H new ATOM 0 HB THR A 19 -11.113 4.281 0.795 1.00 1.90 H new ATOM 0 HG1 THR A 19 -10.819 6.212 2.064 1.00 3.40 H new ATOM 0 HG21 THR A 19 -12.613 4.764 2.715 1.00 3.52 H new ATOM 0 HG22 THR A 19 -12.319 3.016 2.553 1.00 3.52 H new ATOM 0 HG23 THR A 19 -11.471 3.949 3.810 1.00 3.52 H new ATOM 277 N ASN A 20 -9.023 1.420 0.294 1.00 0.72 N ATOM 278 CA ASN A 20 -9.234 0.294 -0.604 1.00 0.34 C ATOM 279 C ASN A 20 -7.956 -0.528 -0.702 1.00 0.43 C ATOM 280 O ASN A 20 -6.856 0.029 -0.734 1.00 0.50 O ATOM 281 CB ASN A 20 -9.627 0.815 -1.994 1.00 0.63 C ATOM 282 CG ASN A 20 -11.134 0.739 -2.211 1.00 0.72 C ATOM 283 OD1 ASN A 20 -11.865 1.647 -1.828 1.00 0.78 O ATOM 284 ND2 ASN A 20 -11.596 -0.348 -2.830 1.00 2.83 N ATOM 0 H ASN A 20 -8.060 1.756 0.319 1.00 0.72 H new ATOM 0 HA ASN A 20 -10.035 -0.336 -0.216 1.00 0.34 H new ATOM 0 HB2 ASN A 20 -9.293 1.847 -2.105 1.00 0.63 H new ATOM 0 HB3 ASN A 20 -9.118 0.231 -2.761 1.00 0.63 H new ATOM 0 HD21 ASN A 20 -12.596 -0.450 -3.003 1.00 2.83 H new ATOM 0 HD22 ASN A 20 -10.949 -1.077 -3.131 1.00 2.83 H new ATOM 291 N GLU A 21 -8.106 -1.856 -0.763 1.00 0.47 N ATOM 292 CA GLU A 21 -6.971 -2.755 -0.902 1.00 0.59 C ATOM 293 C GLU A 21 -6.352 -2.568 -2.285 1.00 0.40 C ATOM 294 O GLU A 21 -5.161 -2.782 -2.470 1.00 0.29 O ATOM 295 CB GLU A 21 -7.445 -4.204 -0.706 1.00 0.85 C ATOM 296 CG GLU A 21 -6.298 -5.069 -0.170 1.00 2.20 C ATOM 297 CD GLU A 21 -6.006 -4.752 1.294 1.00 3.28 C ATOM 298 OE1 GLU A 21 -6.879 -5.071 2.132 1.00 2.86 O ATOM 299 OE2 GLU A 21 -4.918 -4.195 1.547 1.00 5.01 O ATOM 0 H GLU A 21 -9.010 -2.327 -0.717 1.00 0.47 H new ATOM 0 HA GLU A 21 -6.216 -2.532 -0.148 1.00 0.59 H new ATOM 0 HB2 GLU A 21 -8.284 -4.229 -0.011 1.00 0.85 H new ATOM 0 HB3 GLU A 21 -7.803 -4.608 -1.653 1.00 0.85 H new ATOM 0 HG2 GLU A 21 -6.555 -6.123 -0.272 1.00 2.20 H new ATOM 0 HG3 GLU A 21 -5.402 -4.900 -0.767 1.00 2.20 H new ATOM 306 N ASP A 22 -7.183 -2.164 -3.248 1.00 0.41 N ATOM 307 CA ASP A 22 -6.762 -1.932 -4.617 1.00 0.29 C ATOM 308 C ASP A 22 -5.615 -0.926 -4.663 1.00 0.22 C ATOM 309 O ASP A 22 -4.593 -1.161 -5.310 1.00 0.23 O ATOM 310 CB ASP A 22 -7.958 -1.390 -5.398 1.00 0.21 C ATOM 311 CG ASP A 22 -9.198 -2.250 -5.182 1.00 0.20 C ATOM 312 OD1 ASP A 22 -9.824 -2.081 -4.106 1.00 0.17 O ATOM 313 OD2 ASP A 22 -9.497 -3.055 -6.087 1.00 0.23 O ATOM 0 H ASP A 22 -8.175 -1.989 -3.090 1.00 0.41 H new ATOM 0 HA ASP A 22 -6.411 -2.865 -5.057 1.00 0.29 H new ATOM 0 HB2 ASP A 22 -8.164 -0.366 -5.086 1.00 0.21 H new ATOM 0 HB3 ASP A 22 -7.716 -1.357 -6.460 1.00 0.21 H new ATOM 318 N HIS A 23 -5.792 0.205 -3.976 1.00 0.23 N ATOM 319 CA HIS A 23 -4.795 1.258 -3.958 1.00 0.26 C ATOM 320 C HIS A 23 -3.560 0.767 -3.227 1.00 0.26 C ATOM 321 O HIS A 23 -2.435 1.052 -3.636 1.00 0.34 O ATOM 322 CB HIS A 23 -5.373 2.499 -3.272 1.00 0.31 C ATOM 323 CG HIS A 23 -6.676 2.953 -3.879 1.00 0.23 C ATOM 324 ND1 HIS A 23 -7.010 2.728 -5.210 1.00 0.25 N ATOM 325 CD2 HIS A 23 -7.752 3.622 -3.354 1.00 0.35 C ATOM 326 CE1 HIS A 23 -8.233 3.262 -5.399 1.00 0.19 C ATOM 327 NE2 HIS A 23 -8.743 3.824 -4.303 1.00 0.38 N ATOM 0 H HIS A 23 -6.625 0.408 -3.424 1.00 0.23 H new ATOM 0 HA HIS A 23 -4.516 1.524 -4.978 1.00 0.26 H new ATOM 0 HB2 HIS A 23 -5.526 2.285 -2.214 1.00 0.31 H new ATOM 0 HB3 HIS A 23 -4.648 3.311 -3.331 1.00 0.31 H new ATOM 0 HD2 HIS A 23 -7.819 3.951 -2.328 1.00 0.35 H new ATOM 0 HE1 HIS A 23 -8.750 3.237 -6.347 1.00 0.19 H new ATOM 0 HE2 HIS A 23 -9.643 4.290 -4.190 1.00 0.38 H new ATOM 335 N LEU A 24 -3.773 0.020 -2.143 1.00 0.19 N ATOM 336 CA LEU A 24 -2.680 -0.520 -1.361 1.00 0.23 C ATOM 337 C LEU A 24 -1.910 -1.555 -2.182 1.00 0.27 C ATOM 338 O LEU A 24 -0.721 -1.734 -1.975 1.00 0.27 O ATOM 339 CB LEU A 24 -3.226 -1.152 -0.084 1.00 0.19 C ATOM 340 CG LEU A 24 -2.113 -1.215 0.980 1.00 0.31 C ATOM 341 CD1 LEU A 24 -2.084 0.091 1.764 1.00 0.25 C ATOM 342 CD2 LEU A 24 -2.386 -2.374 1.940 1.00 0.41 C ATOM 0 H LEU A 24 -4.700 -0.221 -1.792 1.00 0.19 H new ATOM 0 HA LEU A 24 -1.997 0.286 -1.092 1.00 0.23 H new ATOM 0 HB2 LEU A 24 -4.068 -0.570 0.290 1.00 0.19 H new ATOM 0 HB3 LEU A 24 -3.600 -2.154 -0.294 1.00 0.19 H new ATOM 0 HG LEU A 24 -1.153 -1.368 0.488 1.00 0.31 H new ATOM 0 HD11 LEU A 24 -1.297 0.046 2.517 1.00 0.25 H new ATOM 0 HD12 LEU A 24 -1.889 0.920 1.083 1.00 0.25 H new ATOM 0 HD13 LEU A 24 -3.046 0.243 2.254 1.00 0.25 H new ATOM 0 HD21 LEU A 24 -1.598 -2.417 2.692 1.00 0.41 H new ATOM 0 HD22 LEU A 24 -3.347 -2.221 2.430 1.00 0.41 H new ATOM 0 HD23 LEU A 24 -2.408 -3.311 1.383 1.00 0.41 H new ATOM 354 N ALA A 25 -2.589 -2.236 -3.112 1.00 0.31 N ATOM 355 CA ALA A 25 -1.957 -3.249 -3.940 1.00 0.34 C ATOM 356 C ALA A 25 -0.884 -2.611 -4.817 1.00 0.33 C ATOM 357 O ALA A 25 0.283 -2.983 -4.732 1.00 0.34 O ATOM 358 CB ALA A 25 -3.014 -3.950 -4.796 1.00 0.36 C ATOM 0 H ALA A 25 -3.581 -2.097 -3.305 1.00 0.31 H new ATOM 0 HA ALA A 25 -1.479 -3.992 -3.302 1.00 0.34 H new ATOM 0 HB1 ALA A 25 -2.536 -4.709 -5.415 1.00 0.36 H new ATOM 0 HB2 ALA A 25 -3.752 -4.423 -4.148 1.00 0.36 H new ATOM 0 HB3 ALA A 25 -3.508 -3.218 -5.435 1.00 0.36 H new ATOM 364 N VAL A 26 -1.273 -1.649 -5.663 1.00 0.33 N ATOM 365 CA VAL A 26 -0.326 -0.988 -6.558 1.00 0.33 C ATOM 366 C VAL A 26 0.725 -0.218 -5.746 1.00 0.40 C ATOM 367 O VAL A 26 1.893 -0.160 -6.136 1.00 0.50 O ATOM 368 CB VAL A 26 -1.073 -0.056 -7.535 1.00 0.35 C ATOM 369 CG1 VAL A 26 -2.015 -0.886 -8.413 1.00 0.32 C ATOM 370 CG2 VAL A 26 -1.887 1.000 -6.775 1.00 0.43 C ATOM 0 H VAL A 26 -2.233 -1.315 -5.744 1.00 0.33 H new ATOM 0 HA VAL A 26 0.193 -1.745 -7.147 1.00 0.33 H new ATOM 0 HB VAL A 26 -0.336 0.454 -8.154 1.00 0.35 H new ATOM 0 HG11 VAL A 26 -2.543 -0.228 -9.103 1.00 0.32 H new ATOM 0 HG12 VAL A 26 -1.436 -1.616 -8.979 1.00 0.32 H new ATOM 0 HG13 VAL A 26 -2.737 -1.405 -7.783 1.00 0.32 H new ATOM 0 HG21 VAL A 26 -2.403 1.643 -7.487 1.00 0.43 H new ATOM 0 HG22 VAL A 26 -2.619 0.505 -6.136 1.00 0.43 H new ATOM 0 HG23 VAL A 26 -1.218 1.602 -6.161 1.00 0.43 H new ATOM 380 N HIS A 27 0.310 0.373 -4.620 1.00 0.38 N ATOM 381 CA HIS A 27 1.207 1.137 -3.769 1.00 0.46 C ATOM 382 C HIS A 27 2.271 0.223 -3.158 1.00 0.47 C ATOM 383 O HIS A 27 3.463 0.447 -3.353 1.00 0.54 O ATOM 384 CB HIS A 27 0.384 1.824 -2.676 1.00 0.51 C ATOM 385 CG HIS A 27 1.218 2.305 -1.523 1.00 0.46 C ATOM 386 ND1 HIS A 27 1.488 1.754 -0.302 1.00 0.47 N flip ATOM 387 CD2 HIS A 27 1.904 3.511 -1.532 1.00 0.44 C flip ATOM 388 CE1 HIS A 27 2.315 2.564 0.459 1.00 0.44 C flip ATOM 389 NE2 HIS A 27 2.529 3.608 -0.342 1.00 0.42 N flip ATOM 0 H HIS A 27 -0.651 0.331 -4.281 1.00 0.38 H new ATOM 0 HA HIS A 27 1.722 1.893 -4.361 1.00 0.46 H new ATOM 0 HB2 HIS A 27 -0.149 2.671 -3.109 1.00 0.51 H new ATOM 0 HB3 HIS A 27 -0.370 1.129 -2.306 1.00 0.51 H new ATOM 0 HD1 HIS A 27 1.124 0.854 0.012 1.00 0.47 H new ATOM 0 HD2 HIS A 27 1.932 4.232 -2.336 1.00 0.44 H new ATOM 0 HE1 HIS A 27 2.693 2.392 1.456 1.00 0.44 H new ATOM 397 N LYS A 28 1.837 -0.800 -2.409 1.00 0.52 N ATOM 398 CA LYS A 28 2.751 -1.709 -1.739 1.00 0.64 C ATOM 399 C LYS A 28 3.587 -2.469 -2.759 1.00 0.56 C ATOM 400 O LYS A 28 4.737 -2.746 -2.495 1.00 0.63 O ATOM 401 CB LYS A 28 1.982 -2.667 -0.806 1.00 0.80 C ATOM 402 CG LYS A 28 1.510 -3.917 -1.562 1.00 1.78 C ATOM 403 CD LYS A 28 0.595 -4.747 -0.656 1.00 3.50 C ATOM 404 CE LYS A 28 0.302 -6.102 -1.309 1.00 5.06 C ATOM 405 NZ LYS A 28 1.442 -7.032 -1.161 1.00 4.42 N ATOM 0 H LYS A 28 0.851 -1.012 -2.257 1.00 0.52 H new ATOM 0 HA LYS A 28 3.432 -1.126 -1.119 1.00 0.64 H new ATOM 0 HB2 LYS A 28 2.623 -2.962 0.025 1.00 0.80 H new ATOM 0 HB3 LYS A 28 1.122 -2.151 -0.379 1.00 0.80 H new ATOM 0 HG2 LYS A 28 0.977 -3.628 -2.468 1.00 1.78 H new ATOM 0 HG3 LYS A 28 2.368 -4.512 -1.873 1.00 1.78 H new ATOM 0 HD2 LYS A 28 1.068 -4.896 0.314 1.00 3.50 H new ATOM 0 HD3 LYS A 28 -0.337 -4.211 -0.477 1.00 3.50 H new ATOM 0 HE2 LYS A 28 -0.588 -6.540 -0.857 1.00 5.06 H new ATOM 0 HE3 LYS A 28 0.084 -5.958 -2.367 1.00 5.06 H new ATOM 0 HZ1 LYS A 28 1.123 -8.004 -1.345 1.00 4.42 H new ATOM 0 HZ2 LYS A 28 2.188 -6.778 -1.840 1.00 4.42 H new ATOM 0 HZ3 LYS A 28 1.818 -6.969 -0.194 1.00 4.42 H new ATOM 419 N HIS A 29 3.011 -2.803 -3.925 1.00 0.44 N ATOM 420 CA HIS A 29 3.740 -3.526 -4.960 1.00 0.42 C ATOM 421 C HIS A 29 5.009 -2.760 -5.333 1.00 0.35 C ATOM 422 O HIS A 29 6.070 -3.355 -5.481 1.00 0.53 O ATOM 423 CB HIS A 29 2.845 -3.713 -6.188 1.00 0.36 C ATOM 424 CG HIS A 29 3.590 -4.297 -7.359 1.00 0.61 C ATOM 425 ND1 HIS A 29 4.206 -3.509 -8.326 1.00 1.90 N ATOM 426 CD2 HIS A 29 3.844 -5.589 -7.745 1.00 1.42 C ATOM 427 CE1 HIS A 29 4.774 -4.352 -9.211 1.00 1.82 C ATOM 428 NE2 HIS A 29 4.590 -5.639 -8.913 1.00 1.27 N ATOM 0 H HIS A 29 2.045 -2.581 -4.167 1.00 0.44 H new ATOM 0 HA HIS A 29 4.026 -4.508 -4.583 1.00 0.42 H new ATOM 0 HB2 HIS A 29 2.011 -4.365 -5.930 1.00 0.36 H new ATOM 0 HB3 HIS A 29 2.420 -2.751 -6.474 1.00 0.36 H new ATOM 0 HD2 HIS A 29 3.504 -6.461 -7.205 1.00 1.42 H new ATOM 0 HE1 HIS A 29 5.325 -4.018 -10.078 1.00 1.82 H new ATOM 0 HE2 HIS A 29 4.918 -6.460 -9.421 1.00 1.27 H new ATOM 436 N LYS A 30 4.891 -1.436 -5.481 1.00 0.13 N ATOM 437 CA LYS A 30 6.021 -0.590 -5.838 1.00 0.11 C ATOM 438 C LYS A 30 7.133 -0.693 -4.782 1.00 0.15 C ATOM 439 O LYS A 30 8.304 -0.505 -5.100 1.00 0.35 O ATOM 440 CB LYS A 30 5.528 0.855 -5.967 1.00 0.26 C ATOM 441 CG LYS A 30 6.640 1.743 -6.533 1.00 0.32 C ATOM 442 CD LYS A 30 6.061 3.089 -6.996 1.00 0.74 C ATOM 443 CE LYS A 30 5.402 3.825 -5.820 1.00 1.88 C ATOM 444 NZ LYS A 30 3.969 3.484 -5.705 1.00 3.93 N ATOM 0 H LYS A 30 4.014 -0.930 -5.357 1.00 0.13 H new ATOM 0 HA LYS A 30 6.440 -0.921 -6.788 1.00 0.11 H new ATOM 0 HB2 LYS A 30 4.655 0.893 -6.619 1.00 0.26 H new ATOM 0 HB3 LYS A 30 5.214 1.229 -4.992 1.00 0.26 H new ATOM 0 HG2 LYS A 30 7.404 1.910 -5.774 1.00 0.32 H new ATOM 0 HG3 LYS A 30 7.126 1.241 -7.370 1.00 0.32 H new ATOM 0 HD2 LYS A 30 6.853 3.706 -7.420 1.00 0.74 H new ATOM 0 HD3 LYS A 30 5.328 2.924 -7.786 1.00 0.74 H new ATOM 0 HE2 LYS A 30 5.915 3.566 -4.894 1.00 1.88 H new ATOM 0 HE3 LYS A 30 5.512 4.901 -5.955 1.00 1.88 H new ATOM 0 HZ1 LYS A 30 3.400 4.353 -5.753 1.00 3.93 H new ATOM 0 HZ2 LYS A 30 3.699 2.850 -6.484 1.00 3.93 H new ATOM 0 HZ3 LYS A 30 3.797 3.008 -4.796 1.00 3.93 H new ATOM 458 N HIS A 31 6.760 -0.987 -3.530 1.00 0.06 N ATOM 459 CA HIS A 31 7.714 -1.090 -2.429 1.00 0.21 C ATOM 460 C HIS A 31 8.179 -2.538 -2.238 1.00 0.76 C ATOM 461 O HIS A 31 9.306 -2.782 -1.813 1.00 1.22 O ATOM 462 CB HIS A 31 7.028 -0.600 -1.153 1.00 0.79 C ATOM 463 CG HIS A 31 6.481 0.799 -1.284 1.00 1.11 C ATOM 464 ND1 HIS A 31 7.252 1.863 -1.735 1.00 1.54 N ATOM 465 CD2 HIS A 31 5.242 1.344 -1.032 1.00 1.34 C ATOM 466 CE1 HIS A 31 6.460 2.951 -1.727 1.00 2.06 C ATOM 467 NE2 HIS A 31 5.219 2.704 -1.308 1.00 1.94 N ATOM 0 H HIS A 31 5.792 -1.159 -3.257 1.00 0.06 H new ATOM 0 HA HIS A 31 8.590 -0.482 -2.654 1.00 0.21 H new ATOM 0 HB2 HIS A 31 6.215 -1.281 -0.898 1.00 0.79 H new ATOM 0 HB3 HIS A 31 7.740 -0.631 -0.328 1.00 0.79 H new ATOM 0 HD2 HIS A 31 4.395 0.784 -0.666 1.00 1.34 H new ATOM 0 HE1 HIS A 31 6.798 3.931 -2.031 1.00 2.06 H new ATOM 0 HE2 HIS A 31 4.441 3.357 -1.213 1.00 1.94 H new ATOM 475 N GLU A 32 7.291 -3.483 -2.533 1.00 0.86 N ATOM 476 CA GLU A 32 7.532 -4.901 -2.336 1.00 1.55 C ATOM 477 C GLU A 32 8.434 -5.452 -3.436 1.00 1.84 C ATOM 478 O GLU A 32 9.254 -6.334 -3.183 1.00 2.35 O ATOM 479 CB GLU A 32 6.168 -5.603 -2.335 1.00 2.05 C ATOM 480 CG GLU A 32 6.283 -7.022 -1.774 1.00 1.39 C ATOM 481 CD GLU A 32 4.896 -7.615 -1.535 1.00 1.95 C ATOM 482 OE1 GLU A 32 3.924 -7.039 -2.082 1.00 1.35 O ATOM 483 OE2 GLU A 32 4.827 -8.628 -0.810 1.00 3.83 O ATOM 0 H GLU A 32 6.371 -3.277 -2.922 1.00 0.86 H new ATOM 0 HA GLU A 32 8.045 -5.076 -1.390 1.00 1.55 H new ATOM 0 HB2 GLU A 32 5.460 -5.028 -1.738 1.00 2.05 H new ATOM 0 HB3 GLU A 32 5.773 -5.640 -3.350 1.00 2.05 H new ATOM 0 HG2 GLU A 32 6.839 -7.651 -2.469 1.00 1.39 H new ATOM 0 HG3 GLU A 32 6.844 -7.006 -0.840 1.00 1.39 H new ATOM 490 N MET A 33 8.279 -4.937 -4.659 1.00 1.72 N ATOM 491 CA MET A 33 9.066 -5.405 -5.791 1.00 2.34 C ATOM 492 C MET A 33 10.523 -4.974 -5.628 1.00 2.78 C ATOM 493 O MET A 33 10.810 -3.951 -5.005 1.00 3.42 O ATOM 494 CB MET A 33 8.468 -4.870 -7.101 1.00 2.13 C ATOM 495 CG MET A 33 8.799 -3.384 -7.280 1.00 1.76 C ATOM 496 SD MET A 33 7.932 -2.609 -8.668 1.00 2.04 S ATOM 497 CE MET A 33 8.806 -1.025 -8.700 1.00 3.46 C ATOM 0 H MET A 33 7.615 -4.197 -4.885 1.00 1.72 H new ATOM 0 HA MET A 33 9.039 -6.494 -5.827 1.00 2.34 H new ATOM 0 HB2 MET A 33 8.859 -5.439 -7.944 1.00 2.13 H new ATOM 0 HB3 MET A 33 7.387 -5.009 -7.097 1.00 2.13 H new ATOM 0 HG2 MET A 33 8.548 -2.852 -6.363 1.00 1.76 H new ATOM 0 HG3 MET A 33 9.873 -3.275 -7.427 1.00 1.76 H new ATOM 0 HE1 MET A 33 8.405 -0.404 -9.501 1.00 3.46 H new ATOM 0 HE2 MET A 33 8.673 -0.516 -7.745 1.00 3.46 H new ATOM 0 HE3 MET A 33 9.868 -1.199 -8.873 1.00 3.46 H new