USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 15 CYS SG : rot -20:sc= -0.941 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.675 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.02 K(o=-4.3,f=-5.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.68 K(o=-4.3,f=-5.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -146:sc= -1.41 (180deg=-3.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.077 K(o=-0.077,f=-2.7!) USER MOD Single : A 25 ASN : amide:sc= 0.00135 K(o=0.0014,f=-0.7) USER MOD Single : A 27 HIS : no HD1:sc= -0.371 X(o=-0.37,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.102 -4.969 -3.897 1.00 0.00 N ATOM 122 CA PRO A 12 -8.728 -4.688 -5.287 1.00 0.00 C ATOM 123 C PRO A 12 -7.690 -3.577 -5.394 1.00 0.00 C ATOM 124 O PRO A 12 -7.107 -3.359 -6.457 1.00 0.00 O ATOM 125 CB PRO A 12 -10.047 -4.252 -5.928 1.00 0.00 C ATOM 126 CG PRO A 12 -10.862 -3.725 -4.797 1.00 0.00 C ATOM 127 CD PRO A 12 -10.478 -4.543 -3.595 1.00 0.00 C ATOM 0 HA PRO A 12 -8.270 -5.552 -5.769 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.884 -3.488 -6.688 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.545 -5.089 -6.418 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.660 -2.667 -4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.928 -3.817 -5.008 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.525 -3.956 -2.678 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.143 -5.397 -3.461 1.00 0.00 H new ATOM 135 N PHE A 13 -7.463 -2.876 -4.288 1.00 0.00 N ATOM 136 CA PHE A 13 -6.495 -1.786 -4.258 1.00 0.00 C ATOM 137 C PHE A 13 -5.082 -2.319 -4.037 1.00 0.00 C ATOM 138 O PHE A 13 -4.757 -2.821 -2.961 1.00 0.00 O ATOM 139 CB PHE A 13 -6.854 -0.787 -3.156 1.00 0.00 C ATOM 140 CG PHE A 13 -8.325 -0.501 -3.062 1.00 0.00 C ATOM 141 CD1 PHE A 13 -9.147 -0.659 -4.166 1.00 0.00 C ATOM 142 CD2 PHE A 13 -8.886 -0.074 -1.869 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.502 -0.398 -4.082 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.240 0.188 -1.780 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.049 0.027 -2.888 1.00 0.00 C ATOM 0 H PHE A 13 -7.937 -3.044 -3.400 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.526 -1.279 -5.222 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.505 -1.174 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.321 0.147 -3.336 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.724 -0.990 -5.103 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.258 0.055 -1.000 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.132 -0.526 -4.950 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.666 0.519 -0.844 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.107 0.233 -2.820 1.00 0.00 H new ATOM 155 N LYS A 14 -4.246 -2.206 -5.064 1.00 0.00 N ATOM 156 CA LYS A 14 -2.868 -2.675 -4.984 1.00 0.00 C ATOM 157 C LYS A 14 -1.903 -1.618 -5.511 1.00 0.00 C ATOM 158 O LYS A 14 -1.998 -1.195 -6.663 1.00 0.00 O ATOM 159 CB LYS A 14 -2.702 -3.973 -5.778 1.00 0.00 C ATOM 160 CG LYS A 14 -1.450 -4.752 -5.415 1.00 0.00 C ATOM 161 CD LYS A 14 -0.924 -5.545 -6.599 1.00 0.00 C ATOM 162 CE LYS A 14 0.265 -6.409 -6.207 1.00 0.00 C ATOM 163 NZ LYS A 14 0.501 -7.505 -7.187 1.00 0.00 N ATOM 0 H LYS A 14 -4.499 -1.793 -5.962 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.635 -2.865 -3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.574 -4.605 -5.611 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.678 -3.738 -6.842 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.680 -4.063 -5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.669 -5.430 -4.590 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.718 -6.176 -6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.631 -4.861 -7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.158 -5.788 -6.135 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.094 -6.836 -5.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.319 -8.071 -6.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.341 -8.113 -7.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.690 -7.097 -8.125 1.00 0.00 H new ATOM 177 N CYS A 15 -0.972 -1.197 -4.661 1.00 0.00 N ATOM 178 CA CYS A 15 0.012 -0.191 -5.040 1.00 0.00 C ATOM 179 C CYS A 15 0.845 -0.665 -6.228 1.00 0.00 C ATOM 180 O CYS A 15 1.503 -1.704 -6.165 1.00 0.00 O ATOM 181 CB CYS A 15 0.928 0.129 -3.857 1.00 0.00 C ATOM 182 SG CYS A 15 1.766 1.742 -3.981 1.00 0.00 S ATOM 0 H CYS A 15 -0.879 -1.538 -3.704 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.524 0.713 -5.331 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.340 0.107 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.681 -0.654 -3.772 1.00 0.00 H new ATOM 0 HG CYS A 15 1.770 2.135 -5.220 1.00 0.00 H new ATOM 187 N LYS A 16 0.811 0.104 -7.311 1.00 0.00 N ATOM 188 CA LYS A 16 1.563 -0.235 -8.514 1.00 0.00 C ATOM 189 C LYS A 16 2.983 0.316 -8.441 1.00 0.00 C ATOM 190 O LYS A 16 3.655 0.463 -9.462 1.00 0.00 O ATOM 191 CB LYS A 16 0.855 0.315 -9.755 1.00 0.00 C ATOM 192 CG LYS A 16 -0.395 -0.460 -10.135 1.00 0.00 C ATOM 193 CD LYS A 16 -0.833 -0.149 -11.556 1.00 0.00 C ATOM 194 CE LYS A 16 -0.028 -0.943 -12.574 1.00 0.00 C ATOM 195 NZ LYS A 16 1.307 -0.332 -12.824 1.00 0.00 N ATOM 0 H LYS A 16 0.271 0.966 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 16 1.616 -1.321 -8.585 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.587 1.357 -9.578 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.550 0.302 -10.595 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.205 -1.529 -10.037 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.201 -0.215 -9.443 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.893 -0.378 -11.670 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.715 0.917 -11.749 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.101 -1.965 -12.217 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.582 -1.000 -13.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.575 -0.479 -13.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.265 0.688 -12.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.014 -0.778 -12.205 1.00 0.00 H new ATOM 209 N GLU A 17 3.435 0.617 -7.227 1.00 0.00 N ATOM 210 CA GLU A 17 4.776 1.151 -7.023 1.00 0.00 C ATOM 211 C GLU A 17 5.638 0.169 -6.234 1.00 0.00 C ATOM 212 O GLU A 17 6.791 -0.084 -6.584 1.00 0.00 O ATOM 213 CB GLU A 17 4.709 2.492 -6.288 1.00 0.00 C ATOM 214 CG GLU A 17 4.275 3.649 -7.172 1.00 0.00 C ATOM 215 CD GLU A 17 5.421 4.231 -7.976 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.323 4.843 -7.366 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.415 4.075 -9.215 1.00 0.00 O ATOM 0 H GLU A 17 2.892 0.500 -6.371 1.00 0.00 H new ATOM 0 HA GLU A 17 5.231 1.303 -8.001 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.015 2.404 -5.452 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.689 2.715 -5.867 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.495 3.308 -7.853 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.837 4.431 -6.552 1.00 0.00 H new ATOM 224 N CYS A 18 5.070 -0.381 -5.166 1.00 0.00 N ATOM 225 CA CYS A 18 5.785 -1.335 -4.325 1.00 0.00 C ATOM 226 C CYS A 18 5.173 -2.728 -4.441 1.00 0.00 C ATOM 227 O CYS A 18 5.887 -3.726 -4.521 1.00 0.00 O ATOM 228 CB CYS A 18 5.763 -0.876 -2.866 1.00 0.00 C ATOM 229 SG CYS A 18 4.089 -0.666 -2.177 1.00 0.00 S ATOM 0 H CYS A 18 4.117 -0.183 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 18 6.818 -1.382 -4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.305 -1.602 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.299 0.070 -2.786 1.00 0.00 H new ATOM 0 HG CYS A 18 3.439 0.216 -2.877 1.00 0.00 H new ATOM 234 N GLY A 19 3.844 -2.786 -4.450 1.00 0.00 N ATOM 235 CA GLY A 19 3.158 -4.060 -4.557 1.00 0.00 C ATOM 236 C GLY A 19 2.280 -4.348 -3.355 1.00 0.00 C ATOM 237 O GLY A 19 1.901 -5.495 -3.114 1.00 0.00 O ATOM 0 H GLY A 19 3.231 -1.973 -4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.547 -4.065 -5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.893 -4.857 -4.665 1.00 0.00 H new ATOM 241 N LYS A 20 1.957 -3.306 -2.597 1.00 0.00 N ATOM 242 CA LYS A 20 1.119 -3.452 -1.413 1.00 0.00 C ATOM 243 C LYS A 20 -0.359 -3.470 -1.791 1.00 0.00 C ATOM 244 O LYS A 20 -0.722 -3.162 -2.926 1.00 0.00 O ATOM 245 CB LYS A 20 1.390 -2.312 -0.428 1.00 0.00 C ATOM 246 CG LYS A 20 1.179 -2.701 1.025 1.00 0.00 C ATOM 247 CD LYS A 20 1.619 -1.594 1.968 1.00 0.00 C ATOM 248 CE LYS A 20 1.706 -2.087 3.404 1.00 0.00 C ATOM 249 NZ LYS A 20 0.388 -2.024 4.094 1.00 0.00 N ATOM 0 H LYS A 20 2.263 -2.351 -2.782 1.00 0.00 H new ATOM 0 HA LYS A 20 1.366 -4.402 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.416 -1.967 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.738 -1.472 -0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.126 -2.926 1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.738 -3.611 1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.590 -1.212 1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.915 -0.764 1.909 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.072 -3.114 3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.431 -1.485 3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.490 -2.369 5.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.050 -1.041 4.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.298 -2.619 3.587 1.00 0.00 H new ATOM 263 N ALA A 21 -1.206 -3.831 -0.833 1.00 0.00 N ATOM 264 CA ALA A 21 -2.644 -3.886 -1.065 1.00 0.00 C ATOM 265 C ALA A 21 -3.397 -3.034 -0.049 1.00 0.00 C ATOM 266 O ALA A 21 -2.841 -2.634 0.974 1.00 0.00 O ATOM 267 CB ALA A 21 -3.132 -5.326 -1.015 1.00 0.00 C ATOM 0 H ALA A 21 -0.921 -4.090 0.112 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.843 -3.481 -2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.208 -5.352 -1.190 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.625 -5.909 -1.784 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.913 -5.750 -0.035 1.00 0.00 H new ATOM 273 N PHE A 22 -4.664 -2.758 -0.339 1.00 0.00 N ATOM 274 CA PHE A 22 -5.493 -1.951 0.549 1.00 0.00 C ATOM 275 C PHE A 22 -6.966 -2.320 0.402 1.00 0.00 C ATOM 276 O PHE A 22 -7.466 -2.492 -0.710 1.00 0.00 O ATOM 277 CB PHE A 22 -5.296 -0.463 0.253 1.00 0.00 C ATOM 278 CG PHE A 22 -3.878 -0.102 -0.084 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.373 -0.332 -1.354 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.049 0.468 0.869 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.069 -0.001 -1.668 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.743 0.802 0.560 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.253 0.567 -0.709 1.00 0.00 C ATOM 0 H PHE A 22 -5.139 -3.081 -1.182 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.187 -2.154 1.575 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.942 -0.177 -0.577 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.614 0.117 1.119 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.007 -0.776 -2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.427 0.653 1.864 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.688 -0.186 -2.662 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.107 1.246 1.311 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.233 0.827 -0.952 1.00 0.00 H new ATOM 293 N ARG A 23 -7.656 -2.440 1.532 1.00 0.00 N ATOM 294 CA ARG A 23 -9.071 -2.789 1.529 1.00 0.00 C ATOM 295 C ARG A 23 -9.937 -1.551 1.320 1.00 0.00 C ATOM 296 O ARG A 23 -11.062 -1.644 0.828 1.00 0.00 O ATOM 297 CB ARG A 23 -9.451 -3.474 2.843 1.00 0.00 C ATOM 298 CG ARG A 23 -9.022 -4.931 2.917 1.00 0.00 C ATOM 299 CD ARG A 23 -10.083 -5.854 2.341 1.00 0.00 C ATOM 300 NE ARG A 23 -11.274 -5.913 3.184 1.00 0.00 N ATOM 301 CZ ARG A 23 -12.264 -6.779 2.998 1.00 0.00 C ATOM 302 NH1 ARG A 23 -12.206 -7.655 2.003 1.00 0.00 N ATOM 303 NH2 ARG A 23 -13.316 -6.771 3.807 1.00 0.00 N ATOM 0 H ARG A 23 -7.258 -2.301 2.461 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.248 -3.478 0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.999 -2.928 3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.531 -3.415 2.974 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.088 -5.064 2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.827 -5.202 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.361 -5.510 1.345 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.669 -6.856 2.228 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.350 -5.253 3.958 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.400 -7.665 1.378 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.968 -8.319 1.863 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.365 -6.099 4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.075 -7.437 3.663 1.00 0.00 H new ATOM 317 N GLN A 24 -9.405 -0.392 1.697 1.00 0.00 N ATOM 318 CA GLN A 24 -10.130 0.864 1.552 1.00 0.00 C ATOM 319 C GLN A 24 -9.381 1.822 0.632 1.00 0.00 C ATOM 320 O GLN A 24 -8.152 1.804 0.569 1.00 0.00 O ATOM 321 CB GLN A 24 -10.345 1.515 2.920 1.00 0.00 C ATOM 322 CG GLN A 24 -11.558 0.980 3.664 1.00 0.00 C ATOM 323 CD GLN A 24 -11.229 -0.217 4.533 1.00 0.00 C ATOM 324 OE1 GLN A 24 -10.110 -0.729 4.506 1.00 0.00 O ATOM 325 NE2 GLN A 24 -12.206 -0.671 5.310 1.00 0.00 N ATOM 0 H GLN A 24 -8.475 -0.298 2.105 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.100 0.645 1.106 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.456 1.359 3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.456 2.591 2.788 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.976 1.772 4.286 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.327 0.701 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.119 -0.216 5.300 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.044 -1.475 5.916 1.00 0.00 H new ATOM 334 N ASN A 25 -10.129 2.658 -0.080 1.00 0.00 N ATOM 335 CA ASN A 25 -9.535 3.623 -0.998 1.00 0.00 C ATOM 336 C ASN A 25 -8.681 4.637 -0.243 1.00 0.00 C ATOM 337 O ASN A 25 -7.627 5.056 -0.723 1.00 0.00 O ATOM 338 CB ASN A 25 -10.627 4.347 -1.788 1.00 0.00 C ATOM 339 CG ASN A 25 -11.560 3.386 -2.498 1.00 0.00 C ATOM 340 OD1 ASN A 25 -12.487 2.843 -1.895 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.319 3.171 -3.786 1.00 0.00 N ATOM 0 H ASN A 25 -11.148 2.687 -0.039 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.894 3.079 -1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.205 4.977 -1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.164 5.008 -2.521 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.913 2.534 -4.317 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.540 3.643 -4.245 1.00 0.00 H new ATOM 348 N ILE A 26 -9.143 5.027 0.941 1.00 0.00 N ATOM 349 CA ILE A 26 -8.421 5.990 1.763 1.00 0.00 C ATOM 350 C ILE A 26 -7.060 5.444 2.182 1.00 0.00 C ATOM 351 O ILE A 26 -6.121 6.204 2.423 1.00 0.00 O ATOM 352 CB ILE A 26 -9.221 6.367 3.023 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.465 7.416 3.840 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.496 5.130 3.865 1.00 0.00 C ATOM 355 CD1 ILE A 26 -8.479 8.794 3.216 1.00 0.00 C ATOM 0 H ILE A 26 -10.014 4.691 1.352 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.280 6.882 1.153 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.176 6.793 2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.903 7.473 4.837 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.431 7.093 3.964 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.062 5.412 4.752 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.072 4.412 3.280 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.551 4.678 4.166 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.924 9.486 3.850 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.015 8.752 2.231 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.508 9.138 3.117 1.00 0.00 H new ATOM 367 N HIS A 27 -6.960 4.121 2.267 1.00 0.00 N ATOM 368 CA HIS A 27 -5.713 3.472 2.656 1.00 0.00 C ATOM 369 C HIS A 27 -4.660 3.621 1.562 1.00 0.00 C ATOM 370 O HIS A 27 -3.563 4.125 1.806 1.00 0.00 O ATOM 371 CB HIS A 27 -5.954 1.991 2.950 1.00 0.00 C ATOM 372 CG HIS A 27 -6.331 1.717 4.373 1.00 0.00 C ATOM 373 ND1 HIS A 27 -6.045 0.529 5.011 1.00 0.00 N ATOM 374 CD2 HIS A 27 -6.973 2.486 5.283 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.496 0.578 6.252 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.063 1.756 6.442 1.00 0.00 N ATOM 0 H HIS A 27 -7.727 3.478 2.072 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.345 3.958 3.559 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.745 1.623 2.296 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.052 1.429 2.707 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.345 3.488 5.126 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.415 -0.210 6.986 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.497 2.072 7.309 1.00 0.00 H new ATOM 384 N LEU A 28 -4.999 3.179 0.356 1.00 0.00 N ATOM 385 CA LEU A 28 -4.083 3.262 -0.776 1.00 0.00 C ATOM 386 C LEU A 28 -3.619 4.698 -0.997 1.00 0.00 C ATOM 387 O LEU A 28 -2.423 4.984 -0.981 1.00 0.00 O ATOM 388 CB LEU A 28 -4.755 2.730 -2.042 1.00 0.00 C ATOM 389 CG LEU A 28 -4.043 3.038 -3.360 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.707 2.316 -3.426 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.920 2.651 -4.543 1.00 0.00 C ATOM 0 H LEU A 28 -5.902 2.759 0.137 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.211 2.649 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.854 1.648 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.764 3.139 -2.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.856 4.111 -3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.215 2.547 -4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.076 2.642 -2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.871 1.241 -3.356 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.398 2.877 -5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.139 1.584 -4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.852 3.214 -4.504 1.00 0.00 H new ATOM 403 N ALA A 29 -4.576 5.598 -1.201 1.00 0.00 N ATOM 404 CA ALA A 29 -4.266 7.005 -1.421 1.00 0.00 C ATOM 405 C ALA A 29 -3.378 7.553 -0.308 1.00 0.00 C ATOM 406 O ALA A 29 -2.474 8.349 -0.558 1.00 0.00 O ATOM 407 CB ALA A 29 -5.548 7.818 -1.524 1.00 0.00 C ATOM 0 H ALA A 29 -5.572 5.377 -1.218 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.719 7.088 -2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.301 8.867 -1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.146 7.451 -2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.117 7.719 -0.599 1.00 0.00 H new ATOM 413 N SER A 30 -3.643 7.120 0.920 1.00 0.00 N ATOM 414 CA SER A 30 -2.870 7.571 2.072 1.00 0.00 C ATOM 415 C SER A 30 -1.473 6.958 2.062 1.00 0.00 C ATOM 416 O SER A 30 -0.556 7.464 2.711 1.00 0.00 O ATOM 417 CB SER A 30 -3.591 7.204 3.371 1.00 0.00 C ATOM 418 OG SER A 30 -2.959 7.800 4.490 1.00 0.00 O ATOM 0 H SER A 30 -4.386 6.458 1.143 1.00 0.00 H new ATOM 0 HA SER A 30 -2.773 8.655 2.012 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.630 7.531 3.319 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.603 6.121 3.490 1.00 0.00 H new ATOM 0 HG SER A 30 -3.439 7.552 5.307 1.00 0.00 H new ATOM 424 N HIS A 31 -1.318 5.865 1.322 1.00 0.00 N ATOM 425 CA HIS A 31 -0.033 5.182 1.226 1.00 0.00 C ATOM 426 C HIS A 31 0.802 5.753 0.083 1.00 0.00 C ATOM 427 O HIS A 31 1.943 6.172 0.283 1.00 0.00 O ATOM 428 CB HIS A 31 -0.243 3.682 1.020 1.00 0.00 C ATOM 429 CG HIS A 31 0.991 2.960 0.573 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.980 2.550 1.442 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.393 2.575 -0.661 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.938 1.945 0.762 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.605 1.946 -0.516 1.00 0.00 N ATOM 0 H HIS A 31 -2.066 5.433 0.780 1.00 0.00 H new ATOM 0 HA HIS A 31 0.506 5.341 2.160 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.594 3.241 1.953 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.030 3.532 0.281 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.860 2.733 -1.587 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.839 1.522 1.180 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.159 1.545 -1.273 1.00 0.00 H new ATOM 441 N LEU A 32 0.226 5.765 -1.114 1.00 0.00 N ATOM 442 CA LEU A 32 0.917 6.284 -2.290 1.00 0.00 C ATOM 443 C LEU A 32 1.781 7.488 -1.927 1.00 0.00 C ATOM 444 O LEU A 32 2.839 7.705 -2.516 1.00 0.00 O ATOM 445 CB LEU A 32 -0.094 6.674 -3.369 1.00 0.00 C ATOM 446 CG LEU A 32 -0.916 5.530 -3.963 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.102 6.075 -4.745 1.00 0.00 C ATOM 448 CD2 LEU A 32 -0.046 4.653 -4.852 1.00 0.00 C ATOM 0 H LEU A 32 -0.717 5.422 -1.296 1.00 0.00 H new ATOM 0 HA LEU A 32 1.566 5.498 -2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.781 7.407 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.442 7.169 -4.179 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.296 4.919 -3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.676 5.246 -5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.738 6.660 -4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.743 6.710 -5.555 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.648 3.844 -5.266 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.364 5.252 -5.665 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.770 4.233 -4.263 1.00 0.00 H new ATOM 460 N ARG A 33 1.322 8.266 -0.952 1.00 0.00 N ATOM 461 CA ARG A 33 2.053 9.447 -0.509 1.00 0.00 C ATOM 462 C ARG A 33 3.481 9.085 -0.109 1.00 0.00 C ATOM 463 O ARG A 33 4.438 9.731 -0.536 1.00 0.00 O ATOM 464 CB ARG A 33 1.334 10.107 0.669 1.00 0.00 C ATOM 465 CG ARG A 33 -0.180 9.997 0.596 1.00 0.00 C ATOM 466 CD ARG A 33 -0.857 11.187 1.258 1.00 0.00 C ATOM 467 NE ARG A 33 -1.105 10.955 2.679 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.363 11.926 3.548 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.407 13.188 3.144 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.578 11.635 4.825 1.00 0.00 N ATOM 0 H ARG A 33 0.448 8.100 -0.454 1.00 0.00 H new ATOM 0 HA ARG A 33 2.094 10.150 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.679 9.650 1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.612 11.160 0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.492 9.933 -0.447 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.503 9.076 1.082 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.232 12.072 1.139 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.801 11.393 0.754 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.079 9.995 3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.243 13.416 2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.605 13.931 3.814 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.545 10.665 5.140 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.776 12.381 5.492 1.00 0.00 H new ATOM 484 N ILE A 34 3.614 8.050 0.713 1.00 0.00 N ATOM 485 CA ILE A 34 4.924 7.602 1.170 1.00 0.00 C ATOM 486 C ILE A 34 5.912 7.518 0.011 1.00 0.00 C ATOM 487 O ILE A 34 7.116 7.696 0.194 1.00 0.00 O ATOM 488 CB ILE A 34 4.840 6.228 1.860 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.657 5.121 0.819 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.700 6.209 2.867 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.961 4.555 0.302 1.00 0.00 C ATOM 0 H ILE A 34 2.831 7.506 1.076 1.00 0.00 H new ATOM 0 HA ILE A 34 5.276 8.340 1.891 1.00 0.00 H new ATOM 0 HB ILE A 34 5.773 6.049 2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.069 4.315 1.258 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.083 5.514 -0.020 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.654 5.231 3.346 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.869 6.976 3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.759 6.407 2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.754 3.776 -0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.542 5.349 -0.166 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.528 4.131 1.131 1.00 0.00 H new ATOM 503 N HIS A 35 5.393 7.247 -1.182 1.00 0.00 N ATOM 504 CA HIS A 35 6.229 7.141 -2.373 1.00 0.00 C ATOM 505 C HIS A 35 6.548 8.523 -2.937 1.00 0.00 C ATOM 506 O HIS A 35 7.624 8.745 -3.492 1.00 0.00 O ATOM 507 CB HIS A 35 5.533 6.292 -3.437 1.00 0.00 C ATOM 508 CG HIS A 35 5.525 4.827 -3.123 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.643 4.028 -3.231 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.525 4.018 -2.701 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.332 2.791 -2.890 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.053 2.757 -2.564 1.00 0.00 N ATOM 0 H HIS A 35 4.398 7.097 -1.350 1.00 0.00 H new ATOM 0 HA HIS A 35 7.164 6.658 -2.089 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.505 6.637 -3.550 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.028 6.447 -4.395 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.566 4.343 -3.528 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.503 4.309 -2.508 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.009 1.950 -2.880 1.00 0.00 H new