USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 196 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 13 GLN : amide:sc= -0.0771 X(o=-0.077,f=-0.56) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.973 X(o=-0.97,f=-0.58) USER MOD Single : A 20 HIS : no HD1:sc= -1.07 K(o=-1.1,f=0.3) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= -0.074 (180deg=-0.408) USER MOD Single : A 30 SER OG : rot 75:sc= 0.146 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.390 -9.371 8.354 1.00 0.00 N ATOM 108 CA ALA A 8 2.554 -9.485 9.224 1.00 0.00 C ATOM 109 C ALA A 8 3.803 -9.048 8.490 1.00 0.00 C ATOM 110 O ALA A 8 4.715 -8.473 9.081 1.00 0.00 O ATOM 111 CB ALA A 8 2.714 -10.912 9.731 1.00 0.00 C ATOM 0 HA ALA A 8 2.403 -8.831 10.083 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.589 -10.972 10.378 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.826 -11.200 10.294 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.842 -11.587 8.884 1.00 0.00 H new ATOM 117 N ASP A 9 3.810 -9.281 7.182 1.00 0.00 N ATOM 118 CA ASP A 9 4.950 -8.942 6.331 1.00 0.00 C ATOM 119 C ASP A 9 5.240 -7.450 6.401 1.00 0.00 C ATOM 120 O ASP A 9 6.392 -7.025 6.380 1.00 0.00 O ATOM 121 CB ASP A 9 4.691 -9.369 4.879 1.00 0.00 C ATOM 122 CG ASP A 9 3.529 -8.639 4.243 1.00 0.00 C ATOM 123 OD1 ASP A 9 2.394 -8.750 4.759 1.00 0.00 O ATOM 124 OD2 ASP A 9 3.736 -7.960 3.217 1.00 0.00 O ATOM 0 H ASP A 9 3.031 -9.708 6.682 1.00 0.00 H new ATOM 0 HA ASP A 9 5.822 -9.484 6.697 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.590 -9.192 4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.497 -10.441 4.851 1.00 0.00 H new ATOM 129 N ALA A 10 4.184 -6.662 6.492 1.00 0.00 N ATOM 130 CA ALA A 10 4.304 -5.202 6.601 1.00 0.00 C ATOM 131 C ALA A 10 5.104 -4.801 7.833 1.00 0.00 C ATOM 132 O ALA A 10 5.902 -3.868 7.789 1.00 0.00 O ATOM 133 CB ALA A 10 2.929 -4.534 6.623 1.00 0.00 C ATOM 0 H ALA A 10 3.223 -7.003 6.493 1.00 0.00 H new ATOM 0 HA ALA A 10 4.841 -4.856 5.718 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.051 -3.454 6.704 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.395 -4.771 5.703 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.360 -4.900 7.478 1.00 0.00 H new ATOM 139 N GLU A 11 4.917 -5.533 8.921 1.00 0.00 N ATOM 140 CA GLU A 11 5.622 -5.237 10.164 1.00 0.00 C ATOM 141 C GLU A 11 7.065 -5.694 10.060 1.00 0.00 C ATOM 142 O GLU A 11 7.934 -5.242 10.808 1.00 0.00 O ATOM 143 CB GLU A 11 4.944 -5.906 11.364 1.00 0.00 C ATOM 144 CG GLU A 11 3.509 -5.462 11.600 1.00 0.00 C ATOM 145 CD GLU A 11 2.946 -6.000 12.892 1.00 0.00 C ATOM 146 OE1 GLU A 11 2.314 -5.221 13.640 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.148 -7.201 13.181 1.00 0.00 O ATOM 0 H GLU A 11 4.286 -6.333 8.971 1.00 0.00 H new ATOM 0 HA GLU A 11 5.593 -4.159 10.321 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.958 -6.986 11.219 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.529 -5.697 12.260 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.466 -4.373 11.614 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.887 -5.795 10.769 1.00 0.00 H new ATOM 154 N LEU A 12 7.316 -6.577 9.114 1.00 0.00 N ATOM 155 CA LEU A 12 8.652 -7.102 8.894 1.00 0.00 C ATOM 156 C LEU A 12 9.426 -6.096 8.068 1.00 0.00 C ATOM 157 O LEU A 12 10.628 -5.893 8.258 1.00 0.00 O ATOM 158 CB LEU A 12 8.605 -8.456 8.157 1.00 0.00 C ATOM 159 CG LEU A 12 7.569 -9.480 8.657 1.00 0.00 C ATOM 160 CD1 LEU A 12 7.767 -10.821 7.987 1.00 0.00 C ATOM 161 CD2 LEU A 12 7.608 -9.615 10.165 1.00 0.00 C ATOM 0 H LEU A 12 6.608 -6.949 8.481 1.00 0.00 H new ATOM 0 HA LEU A 12 9.137 -7.265 9.856 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.411 -8.263 7.102 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.593 -8.913 8.221 1.00 0.00 H new ATOM 0 HG LEU A 12 6.581 -9.109 8.385 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.023 -11.526 8.357 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.655 -10.709 6.909 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.766 -11.196 8.211 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.865 -10.345 10.484 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.599 -9.947 10.475 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.389 -8.650 10.622 1.00 0.00 H new ATOM 173 N GLN A 13 8.708 -5.456 7.152 1.00 0.00 N ATOM 174 CA GLN A 13 9.274 -4.417 6.301 1.00 0.00 C ATOM 175 C GLN A 13 9.664 -3.219 7.156 1.00 0.00 C ATOM 176 O GLN A 13 10.711 -2.606 6.950 1.00 0.00 O ATOM 177 CB GLN A 13 8.261 -3.980 5.228 1.00 0.00 C ATOM 178 CG GLN A 13 8.839 -3.061 4.166 1.00 0.00 C ATOM 179 CD GLN A 13 9.835 -3.769 3.278 1.00 0.00 C ATOM 180 OE1 GLN A 13 11.036 -3.777 3.549 1.00 0.00 O ATOM 181 NE2 GLN A 13 9.346 -4.367 2.214 1.00 0.00 N ATOM 0 H GLN A 13 7.720 -5.642 6.979 1.00 0.00 H new ATOM 0 HA GLN A 13 10.156 -4.816 5.801 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.856 -4.868 4.743 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.427 -3.475 5.715 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.030 -2.661 3.555 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.324 -2.212 4.648 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.344 -4.336 2.027 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.969 -4.862 1.576 1.00 0.00 H new ATOM 190 N ARG A 14 8.820 -2.914 8.142 1.00 0.00 N ATOM 191 CA ARG A 14 9.070 -1.802 9.053 1.00 0.00 C ATOM 192 C ARG A 14 10.329 -2.063 9.863 1.00 0.00 C ATOM 193 O ARG A 14 11.112 -1.152 10.123 1.00 0.00 O ATOM 194 CB ARG A 14 7.876 -1.584 9.987 1.00 0.00 C ATOM 195 CG ARG A 14 6.588 -1.238 9.260 1.00 0.00 C ATOM 196 CD ARG A 14 5.439 -1.012 10.230 1.00 0.00 C ATOM 197 NE ARG A 14 5.666 0.149 11.092 1.00 0.00 N ATOM 198 CZ ARG A 14 4.909 0.462 12.148 1.00 0.00 C ATOM 199 NH1 ARG A 14 3.856 -0.290 12.460 1.00 0.00 N ATOM 200 NH2 ARG A 14 5.199 1.535 12.877 1.00 0.00 N ATOM 0 H ARG A 14 7.956 -3.424 8.329 1.00 0.00 H new ATOM 0 HA ARG A 14 9.210 -0.898 8.461 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.718 -2.486 10.578 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.115 -0.783 10.687 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.739 -0.341 8.659 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.331 -2.043 8.572 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.515 -0.872 9.670 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.306 -1.901 10.847 1.00 0.00 H new ATOM 0 HE ARG A 14 6.453 0.759 10.872 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.626 -1.106 11.893 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.279 -0.050 13.266 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.998 2.118 12.630 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.622 1.775 13.683 1.00 0.00 H new ATOM 214 N LEU A 15 10.521 -3.323 10.248 1.00 0.00 N ATOM 215 CA LEU A 15 11.714 -3.732 10.975 1.00 0.00 C ATOM 216 C LEU A 15 12.954 -3.422 10.143 1.00 0.00 C ATOM 217 O LEU A 15 13.946 -2.894 10.653 1.00 0.00 O ATOM 218 CB LEU A 15 11.648 -5.230 11.306 1.00 0.00 C ATOM 219 CG LEU A 15 12.843 -5.807 12.072 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.017 -5.109 13.411 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.669 -7.302 12.274 1.00 0.00 C ATOM 0 H LEU A 15 9.861 -4.079 10.066 1.00 0.00 H new ATOM 0 HA LEU A 15 11.770 -3.177 11.912 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.746 -5.412 11.890 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.540 -5.783 10.373 1.00 0.00 H new ATOM 0 HG LEU A 15 13.742 -5.636 11.480 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.872 -5.536 13.936 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.187 -4.045 13.247 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.118 -5.245 14.012 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.526 -7.698 12.820 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.759 -7.489 12.843 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.598 -7.794 11.304 1.00 0.00 H new ATOM 233 N LYS A 16 12.875 -3.732 8.854 1.00 0.00 N ATOM 234 CA LYS A 16 13.965 -3.444 7.923 1.00 0.00 C ATOM 235 C LYS A 16 14.197 -1.934 7.838 1.00 0.00 C ATOM 236 O LYS A 16 15.340 -1.466 7.837 1.00 0.00 O ATOM 237 CB LYS A 16 13.657 -4.008 6.522 1.00 0.00 C ATOM 238 CG LYS A 16 14.776 -3.796 5.513 1.00 0.00 C ATOM 239 CD LYS A 16 14.367 -4.229 4.112 1.00 0.00 C ATOM 240 CE LYS A 16 13.998 -5.703 4.063 1.00 0.00 C ATOM 241 NZ LYS A 16 13.649 -6.138 2.695 1.00 0.00 N ATOM 0 H LYS A 16 12.066 -4.184 8.427 1.00 0.00 H new ATOM 0 HA LYS A 16 14.868 -3.927 8.296 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.455 -5.076 6.607 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.747 -3.541 6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.058 -2.743 5.500 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.657 -4.358 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.519 -3.631 3.779 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.185 -4.036 3.418 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.833 -6.299 4.432 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.155 -5.889 4.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.404 -7.149 2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.836 -5.587 2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.461 -5.985 2.064 1.00 0.00 H new ATOM 255 N ASN A 17 13.101 -1.181 7.787 1.00 0.00 N ATOM 256 CA ASN A 17 13.167 0.281 7.718 1.00 0.00 C ATOM 257 C ASN A 17 13.897 0.839 8.933 1.00 0.00 C ATOM 258 O ASN A 17 14.703 1.762 8.814 1.00 0.00 O ATOM 259 CB ASN A 17 11.757 0.899 7.621 1.00 0.00 C ATOM 260 CG ASN A 17 11.020 0.533 6.335 1.00 0.00 C ATOM 261 OD1 ASN A 17 9.790 0.406 6.324 1.00 0.00 O ATOM 262 ND2 ASN A 17 11.753 0.383 5.244 1.00 0.00 N ATOM 0 H ASN A 17 12.153 -1.558 7.792 1.00 0.00 H new ATOM 0 HA ASN A 17 13.720 0.547 6.817 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.165 0.571 8.476 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.839 1.984 7.688 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.305 0.155 4.356 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.766 0.495 5.291 1.00 0.00 H new ATOM 269 N GLU A 18 13.616 0.269 10.101 1.00 0.00 N ATOM 270 CA GLU A 18 14.268 0.690 11.333 1.00 0.00 C ATOM 271 C GLU A 18 15.747 0.319 11.322 1.00 0.00 C ATOM 272 O GLU A 18 16.592 1.136 11.661 1.00 0.00 O ATOM 273 CB GLU A 18 13.588 0.067 12.550 1.00 0.00 C ATOM 274 CG GLU A 18 12.138 0.478 12.727 1.00 0.00 C ATOM 275 CD GLU A 18 11.537 -0.084 13.991 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.611 0.590 15.042 1.00 0.00 O ATOM 277 OE2 GLU A 18 10.992 -1.211 13.948 1.00 0.00 O ATOM 0 H GLU A 18 12.940 -0.486 10.218 1.00 0.00 H new ATOM 0 HA GLU A 18 14.179 1.774 11.398 1.00 0.00 H new ATOM 0 HB2 GLU A 18 13.639 -1.019 12.465 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.145 0.344 13.445 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.070 1.566 12.747 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.558 0.138 11.869 1.00 0.00 H new ATOM 284 N ARG A 19 16.045 -0.917 10.916 1.00 0.00 N ATOM 285 CA ARG A 19 17.430 -1.414 10.860 1.00 0.00 C ATOM 286 C ARG A 19 18.326 -0.489 10.040 1.00 0.00 C ATOM 287 O ARG A 19 19.357 -0.018 10.526 1.00 0.00 O ATOM 288 CB ARG A 19 17.472 -2.831 10.269 1.00 0.00 C ATOM 289 CG ARG A 19 16.870 -3.911 11.162 1.00 0.00 C ATOM 290 CD ARG A 19 17.819 -4.321 12.284 1.00 0.00 C ATOM 291 NE ARG A 19 18.050 -3.253 13.260 1.00 0.00 N ATOM 292 CZ ARG A 19 19.137 -3.164 14.036 1.00 0.00 C ATOM 293 NH1 ARG A 19 20.113 -4.063 13.934 1.00 0.00 N ATOM 294 NH2 ARG A 19 19.241 -2.177 14.911 1.00 0.00 N ATOM 0 H ARG A 19 15.346 -1.598 10.619 1.00 0.00 H new ATOM 0 HA ARG A 19 17.807 -1.438 11.882 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.942 -2.829 9.317 1.00 0.00 H new ATOM 0 HB3 ARG A 19 18.509 -3.091 10.056 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.937 -3.547 11.592 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.624 -4.785 10.558 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.411 -5.192 12.797 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.773 -4.623 11.852 1.00 0.00 H new ATOM 0 HE ARG A 19 17.336 -2.530 13.354 1.00 0.00 H new ATOM 0 HH11 ARG A 19 20.035 -4.826 13.261 1.00 0.00 H new ATOM 0 HH12 ARG A 19 20.939 -3.989 14.528 1.00 0.00 H new ATOM 0 HH21 ARG A 19 18.494 -1.487 14.993 1.00 0.00 H new ATOM 0 HH22 ARG A 19 20.068 -2.106 15.504 1.00 0.00 H new ATOM 308 N HIS A 20 17.920 -0.220 8.804 1.00 0.00 N ATOM 309 CA HIS A 20 18.707 0.638 7.913 1.00 0.00 C ATOM 310 C HIS A 20 18.774 2.067 8.439 1.00 0.00 C ATOM 311 O HIS A 20 19.791 2.737 8.297 1.00 0.00 O ATOM 312 CB HIS A 20 18.157 0.619 6.478 1.00 0.00 C ATOM 313 CG HIS A 20 18.326 -0.700 5.778 1.00 0.00 C ATOM 314 ND1 HIS A 20 19.242 -0.910 4.769 1.00 0.00 N ATOM 315 CD2 HIS A 20 17.680 -1.876 5.939 1.00 0.00 C ATOM 316 CE1 HIS A 20 19.150 -2.151 4.341 1.00 0.00 C ATOM 317 NE2 HIS A 20 18.209 -2.761 5.035 1.00 0.00 N ATOM 0 H HIS A 20 17.057 -0.579 8.394 1.00 0.00 H new ATOM 0 HA HIS A 20 19.719 0.234 7.890 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.097 0.873 6.502 1.00 0.00 H new ATOM 0 HB3 HIS A 20 18.657 1.394 5.897 1.00 0.00 H new ATOM 0 HD2 HIS A 20 16.892 -2.081 6.649 1.00 0.00 H new ATOM 0 HE1 HIS A 20 19.744 -2.594 3.555 1.00 0.00 H new ATOM 0 HE2 HIS A 20 17.922 -3.733 4.918 1.00 0.00 H new ATOM 325 N GLU A 21 17.686 2.528 9.045 1.00 0.00 N ATOM 326 CA GLU A 21 17.654 3.871 9.636 1.00 0.00 C ATOM 327 C GLU A 21 18.662 3.973 10.777 1.00 0.00 C ATOM 328 O GLU A 21 19.386 4.965 10.898 1.00 0.00 O ATOM 329 CB GLU A 21 16.252 4.216 10.149 1.00 0.00 C ATOM 330 CG GLU A 21 16.147 5.600 10.759 1.00 0.00 C ATOM 331 CD GLU A 21 14.773 5.876 11.302 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.563 5.694 12.513 1.00 0.00 O ATOM 333 OE2 GLU A 21 13.890 6.266 10.518 1.00 0.00 O ATOM 0 H GLU A 21 16.818 2.001 9.142 1.00 0.00 H new ATOM 0 HA GLU A 21 17.921 4.585 8.857 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.544 4.138 9.324 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.956 3.477 10.894 1.00 0.00 H new ATOM 0 HG2 GLU A 21 16.879 5.699 11.560 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.395 6.348 10.006 1.00 0.00 H new ATOM 340 N GLU A 22 18.702 2.945 11.610 1.00 0.00 N ATOM 341 CA GLU A 22 19.644 2.905 12.713 1.00 0.00 C ATOM 342 C GLU A 22 21.067 2.879 12.177 1.00 0.00 C ATOM 343 O GLU A 22 21.922 3.645 12.630 1.00 0.00 O ATOM 344 CB GLU A 22 19.372 1.715 13.645 1.00 0.00 C ATOM 345 CG GLU A 22 18.051 1.822 14.399 1.00 0.00 C ATOM 346 CD GLU A 22 17.828 0.680 15.354 1.00 0.00 C ATOM 347 OE1 GLU A 22 18.148 0.834 16.552 1.00 0.00 O ATOM 348 OE2 GLU A 22 17.329 -0.378 14.920 1.00 0.00 O ATOM 0 H GLU A 22 18.093 2.129 11.542 1.00 0.00 H new ATOM 0 HA GLU A 22 19.515 3.808 13.310 1.00 0.00 H new ATOM 0 HB2 GLU A 22 19.373 0.797 13.058 1.00 0.00 H new ATOM 0 HB3 GLU A 22 20.186 1.634 14.365 1.00 0.00 H new ATOM 0 HG2 GLU A 22 18.029 2.761 14.952 1.00 0.00 H new ATOM 0 HG3 GLU A 22 17.231 1.855 13.682 1.00 0.00 H new ATOM 355 N ALA A 23 21.321 1.992 11.208 1.00 0.00 N ATOM 356 CA ALA A 23 22.623 1.935 10.533 1.00 0.00 C ATOM 357 C ALA A 23 22.996 3.291 9.933 1.00 0.00 C ATOM 358 O ALA A 23 24.166 3.642 9.871 1.00 0.00 O ATOM 359 CB ALA A 23 22.638 0.853 9.449 1.00 0.00 C ATOM 0 H ALA A 23 20.644 1.306 10.874 1.00 0.00 H new ATOM 0 HA ALA A 23 23.368 1.677 11.286 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.615 0.835 8.967 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.438 -0.118 9.902 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.871 1.072 8.706 1.00 0.00 H new ATOM 365 N GLU A 24 21.990 4.042 9.495 1.00 0.00 N ATOM 366 CA GLU A 24 22.206 5.390 8.946 1.00 0.00 C ATOM 367 C GLU A 24 22.765 6.312 10.030 1.00 0.00 C ATOM 368 O GLU A 24 23.834 6.883 9.870 1.00 0.00 O ATOM 369 CB GLU A 24 20.891 5.970 8.358 1.00 0.00 C ATOM 370 CG GLU A 24 20.935 7.463 8.024 1.00 0.00 C ATOM 371 CD GLU A 24 21.835 7.797 6.852 1.00 0.00 C ATOM 372 OE1 GLU A 24 21.750 7.113 5.819 1.00 0.00 O ATOM 373 OE2 GLU A 24 22.601 8.779 6.945 1.00 0.00 O ATOM 0 H GLU A 24 21.014 3.746 9.507 1.00 0.00 H new ATOM 0 HA GLU A 24 22.930 5.320 8.135 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.641 5.418 7.452 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.084 5.796 9.070 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.924 7.807 7.805 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.276 8.013 8.901 1.00 0.00 H new ATOM 380 N LEU A 25 22.038 6.426 11.139 1.00 0.00 N ATOM 381 CA LEU A 25 22.459 7.259 12.272 1.00 0.00 C ATOM 382 C LEU A 25 23.846 6.840 12.765 1.00 0.00 C ATOM 383 O LEU A 25 24.708 7.679 13.042 1.00 0.00 O ATOM 384 CB LEU A 25 21.452 7.120 13.420 1.00 0.00 C ATOM 385 CG LEU A 25 19.982 7.343 13.055 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.088 7.038 14.240 1.00 0.00 C ATOM 387 CD2 LEU A 25 19.757 8.764 12.576 1.00 0.00 C ATOM 0 H LEU A 25 21.147 5.950 11.281 1.00 0.00 H new ATOM 0 HA LEU A 25 22.500 8.296 11.939 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.552 6.122 13.846 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.723 7.829 14.202 1.00 0.00 H new ATOM 0 HG LEU A 25 19.726 6.663 12.243 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.047 7.202 13.962 1.00 0.00 H new ATOM 0 HD12 LEU A 25 19.224 5.999 14.540 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.349 7.693 15.071 1.00 0.00 H new ATOM 0 HD21 LEU A 25 18.706 8.900 12.322 1.00 0.00 H new ATOM 0 HD22 LEU A 25 20.033 9.462 13.366 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.370 8.952 11.695 1.00 0.00 H new ATOM 399 N GLU A 26 24.031 5.540 12.849 1.00 0.00 N ATOM 400 CA GLU A 26 25.278 4.957 13.323 1.00 0.00 C ATOM 401 C GLU A 26 26.430 5.240 12.349 1.00 0.00 C ATOM 402 O GLU A 26 27.505 5.694 12.751 1.00 0.00 O ATOM 403 CB GLU A 26 25.116 3.452 13.528 1.00 0.00 C ATOM 404 CG GLU A 26 26.327 2.781 14.151 1.00 0.00 C ATOM 405 CD GLU A 26 26.171 1.283 14.252 1.00 0.00 C ATOM 406 OE1 GLU A 26 25.746 0.791 15.326 1.00 0.00 O ATOM 407 OE2 GLU A 26 26.469 0.587 13.263 1.00 0.00 O ATOM 0 H GLU A 26 23.323 4.853 12.591 1.00 0.00 H new ATOM 0 HA GLU A 26 25.523 5.420 14.279 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.248 3.273 14.162 1.00 0.00 H new ATOM 0 HB3 GLU A 26 24.909 2.984 12.565 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.211 3.012 13.557 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.495 3.193 15.146 1.00 0.00 H new ATOM 414 N ARG A 27 26.190 4.995 11.069 1.00 0.00 N ATOM 415 CA ARG A 27 27.227 5.167 10.049 1.00 0.00 C ATOM 416 C ARG A 27 27.484 6.635 9.746 1.00 0.00 C ATOM 417 O ARG A 27 28.610 7.017 9.470 1.00 0.00 O ATOM 418 CB ARG A 27 26.879 4.406 8.764 1.00 0.00 C ATOM 419 CG ARG A 27 27.960 4.462 7.696 1.00 0.00 C ATOM 420 CD ARG A 27 27.602 3.579 6.514 1.00 0.00 C ATOM 421 NE ARG A 27 27.570 2.156 6.875 1.00 0.00 N ATOM 422 CZ ARG A 27 26.455 1.419 6.968 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.257 1.985 6.831 1.00 0.00 N ATOM 424 NH2 ARG A 27 26.540 0.121 7.228 1.00 0.00 N ATOM 0 H ARG A 27 25.291 4.677 10.708 1.00 0.00 H new ATOM 0 HA ARG A 27 28.145 4.745 10.458 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.684 3.363 9.014 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.955 4.813 8.352 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.091 5.490 7.360 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.912 4.141 8.119 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.629 3.875 6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.327 3.733 5.715 1.00 0.00 H new ATOM 0 HE ARG A 27 28.460 1.696 7.069 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.184 2.987 6.654 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.413 1.417 6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.453 -0.315 7.357 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.692 -0.441 7.299 1.00 0.00 H new ATOM 438 N LEU A 28 26.445 7.458 9.808 1.00 0.00 N ATOM 439 CA LEU A 28 26.613 8.889 9.552 1.00 0.00 C ATOM 440 C LEU A 28 27.498 9.489 10.626 1.00 0.00 C ATOM 441 O LEU A 28 28.304 10.386 10.366 1.00 0.00 O ATOM 442 CB LEU A 28 25.269 9.631 9.511 1.00 0.00 C ATOM 443 CG LEU A 28 25.360 11.123 9.174 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.851 11.326 7.748 1.00 0.00 C ATOM 445 CD2 LEU A 28 24.021 11.798 9.383 1.00 0.00 C ATOM 0 H LEU A 28 25.492 7.170 10.029 1.00 0.00 H new ATOM 0 HA LEU A 28 27.077 9.002 8.572 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.627 9.147 8.775 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.782 9.522 10.480 1.00 0.00 H new ATOM 0 HG LEU A 28 26.083 11.582 9.848 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.908 12.393 7.531 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.839 10.880 7.637 1.00 0.00 H new ATOM 0 HD13 LEU A 28 25.158 10.851 7.054 1.00 0.00 H new ATOM 0 HD21 LEU A 28 24.105 12.857 9.139 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.275 11.335 8.737 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.717 11.689 10.424 1.00 0.00 H new ATOM 457 N LYS A 29 27.338 8.980 11.838 1.00 0.00 N ATOM 458 CA LYS A 29 28.156 9.407 12.959 1.00 0.00 C ATOM 459 C LYS A 29 29.620 9.083 12.668 1.00 0.00 C ATOM 460 O LYS A 29 30.498 9.937 12.816 1.00 0.00 O ATOM 461 CB LYS A 29 27.699 8.733 14.265 1.00 0.00 C ATOM 462 CG LYS A 29 28.260 9.381 15.513 1.00 0.00 C ATOM 463 CD LYS A 29 27.671 8.762 16.767 1.00 0.00 C ATOM 464 CE LYS A 29 28.050 9.555 18.008 1.00 0.00 C ATOM 465 NZ LYS A 29 27.482 10.932 17.981 1.00 0.00 N ATOM 0 H LYS A 29 26.646 8.268 12.069 1.00 0.00 H new ATOM 0 HA LYS A 29 28.044 10.483 13.089 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.610 8.755 14.313 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.996 7.685 14.246 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.344 9.272 15.526 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.047 10.450 15.498 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.585 8.719 16.678 1.00 0.00 H new ATOM 0 HD3 LYS A 29 28.023 7.735 16.868 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.694 9.032 18.896 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.136 9.611 18.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.462 11.318 18.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.072 11.539 17.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.515 10.901 17.600 1.00 0.00 H new ATOM 479 N SER A 30 29.873 7.846 12.241 1.00 0.00 N ATOM 480 CA SER A 30 31.214 7.414 11.864 1.00 0.00 C ATOM 481 C SER A 30 31.729 8.237 10.678 1.00 0.00 C ATOM 482 O SER A 30 32.906 8.622 10.637 1.00 0.00 O ATOM 483 CB SER A 30 31.197 5.929 11.495 1.00 0.00 C ATOM 484 OG SER A 30 30.606 5.152 12.526 1.00 0.00 O ATOM 0 H SER A 30 29.160 7.123 12.148 1.00 0.00 H new ATOM 0 HA SER A 30 31.881 7.568 12.712 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.643 5.788 10.567 1.00 0.00 H new ATOM 0 HB3 SER A 30 32.215 5.585 11.314 1.00 0.00 H new ATOM 0 HG SER A 30 29.633 5.271 12.509 1.00 0.00 H new ATOM 490 N GLU A 31 30.835 8.503 9.727 1.00 0.00 N ATOM 491 CA GLU A 31 31.154 9.275 8.534 1.00 0.00 C ATOM 492 C GLU A 31 31.728 10.625 8.926 1.00 0.00 C ATOM 493 O GLU A 31 32.868 10.930 8.623 1.00 0.00 O ATOM 494 CB GLU A 31 29.878 9.497 7.714 1.00 0.00 C ATOM 495 CG GLU A 31 30.099 10.124 6.351 1.00 0.00 C ATOM 496 CD GLU A 31 30.576 9.126 5.330 1.00 0.00 C ATOM 497 OE1 GLU A 31 29.723 8.431 4.745 1.00 0.00 O ATOM 498 OE2 GLU A 31 31.795 9.036 5.107 1.00 0.00 O ATOM 0 H GLU A 31 29.866 8.186 9.765 1.00 0.00 H new ATOM 0 HA GLU A 31 31.887 8.726 7.943 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.377 8.538 7.580 1.00 0.00 H new ATOM 0 HB3 GLU A 31 29.202 10.133 8.285 1.00 0.00 H new ATOM 0 HG2 GLU A 31 29.168 10.575 6.007 1.00 0.00 H new ATOM 0 HG3 GLU A 31 30.830 10.928 6.438 1.00 0.00 H new