USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 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 -149:sc= -0.786 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -1.13 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.278 K(o=-5.7,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.11! C(o=-5.7!,f=-9.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= -0.113 (180deg=-0.617) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.75 K(o=-1.7,f=-2.8!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.356 F(o=-1.5,f=-0.36) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.526 -5.674 -3.449 1.00 0.00 N ATOM 122 CA PRO A 12 -8.884 -4.941 -4.668 1.00 0.00 C ATOM 123 C PRO A 12 -7.876 -3.848 -5.005 1.00 0.00 C ATOM 124 O PRO A 12 -7.423 -3.737 -6.144 1.00 0.00 O ATOM 125 CB PRO A 12 -10.245 -4.328 -4.326 1.00 0.00 C ATOM 126 CG PRO A 12 -10.248 -4.217 -2.841 1.00 0.00 C ATOM 127 CD PRO A 12 -9.446 -5.385 -2.336 1.00 0.00 C ATOM 0 HA PRO A 12 -8.901 -5.590 -5.544 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.369 -3.352 -4.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.062 -4.958 -4.678 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.808 -3.273 -2.519 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.265 -4.244 -2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.906 -5.137 -1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.082 -6.240 -2.108 1.00 0.00 H new ATOM 135 N PHE A 13 -7.529 -3.042 -4.007 1.00 0.00 N ATOM 136 CA PHE A 13 -6.574 -1.956 -4.197 1.00 0.00 C ATOM 137 C PHE A 13 -5.143 -2.453 -4.018 1.00 0.00 C ATOM 138 O PHE A 13 -4.802 -3.043 -2.993 1.00 0.00 O ATOM 139 CB PHE A 13 -6.859 -0.820 -3.213 1.00 0.00 C ATOM 140 CG PHE A 13 -8.236 -0.237 -3.353 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.514 0.687 -4.347 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.253 -0.613 -2.489 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.781 1.226 -4.478 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.521 -0.079 -2.616 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.785 0.842 -3.611 1.00 0.00 C ATOM 0 H PHE A 13 -7.895 -3.120 -3.058 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.685 -1.582 -5.215 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.732 -1.191 -2.196 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.122 -0.030 -3.359 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.732 0.990 -5.028 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.052 -1.331 -1.708 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.985 1.946 -5.257 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.305 -0.382 -1.938 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.775 1.261 -3.711 1.00 0.00 H new ATOM 155 N LYS A 14 -4.309 -2.211 -5.023 1.00 0.00 N ATOM 156 CA LYS A 14 -2.913 -2.631 -4.979 1.00 0.00 C ATOM 157 C LYS A 14 -1.995 -1.525 -5.488 1.00 0.00 C ATOM 158 O LYS A 14 -2.206 -0.978 -6.571 1.00 0.00 O ATOM 159 CB LYS A 14 -2.714 -3.898 -5.814 1.00 0.00 C ATOM 160 CG LYS A 14 -1.256 -4.277 -6.007 1.00 0.00 C ATOM 161 CD LYS A 14 -0.743 -5.126 -4.856 1.00 0.00 C ATOM 162 CE LYS A 14 -0.947 -6.610 -5.125 1.00 0.00 C ATOM 163 NZ LYS A 14 -0.595 -7.441 -3.940 1.00 0.00 N ATOM 0 H LYS A 14 -4.576 -1.725 -5.879 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.656 -2.843 -3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.235 -4.726 -5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.176 -3.755 -6.791 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.142 -4.824 -6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.652 -3.373 -6.091 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.317 -4.926 -4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.260 -4.847 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.986 -6.790 -5.399 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.336 -6.913 -5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.747 -8.445 -4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.404 -7.289 -3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.195 -7.170 -3.135 1.00 0.00 H new ATOM 177 N CYS A 15 -0.974 -1.201 -4.702 1.00 0.00 N ATOM 178 CA CYS A 15 -0.022 -0.161 -5.072 1.00 0.00 C ATOM 179 C CYS A 15 0.780 -0.572 -6.304 1.00 0.00 C ATOM 180 O CYS A 15 1.401 -1.634 -6.329 1.00 0.00 O ATOM 181 CB CYS A 15 0.926 0.131 -3.907 1.00 0.00 C ATOM 182 SG CYS A 15 1.776 1.738 -4.026 1.00 0.00 S ATOM 0 H CYS A 15 -0.785 -1.645 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.583 0.743 -5.309 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.361 0.099 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.674 -0.660 -3.854 1.00 0.00 H new ATOM 0 HG CYS A 15 2.941 1.656 -3.455 1.00 0.00 H new ATOM 187 N LYS A 16 0.762 0.278 -7.325 1.00 0.00 N ATOM 188 CA LYS A 16 1.487 0.007 -8.560 1.00 0.00 C ATOM 189 C LYS A 16 2.898 0.584 -8.501 1.00 0.00 C ATOM 190 O LYS A 16 3.516 0.842 -9.533 1.00 0.00 O ATOM 191 CB LYS A 16 0.735 0.593 -9.757 1.00 0.00 C ATOM 192 CG LYS A 16 0.982 -0.156 -11.056 1.00 0.00 C ATOM 193 CD LYS A 16 -0.128 0.095 -12.063 1.00 0.00 C ATOM 194 CE LYS A 16 -1.255 -0.915 -11.914 1.00 0.00 C ATOM 195 NZ LYS A 16 -0.802 -2.301 -12.215 1.00 0.00 N ATOM 0 H LYS A 16 0.252 1.162 -7.321 1.00 0.00 H new ATOM 0 HA LYS A 16 1.560 -1.074 -8.678 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.334 0.588 -9.542 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.029 1.634 -9.886 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.937 0.154 -11.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.056 -1.224 -10.853 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.521 1.103 -11.929 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.277 0.043 -13.073 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.647 -0.874 -10.898 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.073 -0.647 -12.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.605 -2.860 -12.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.057 -2.273 -12.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.427 -2.739 -11.350 1.00 0.00 H new ATOM 209 N GLU A 17 3.400 0.784 -7.286 1.00 0.00 N ATOM 210 CA GLU A 17 4.739 1.330 -7.094 1.00 0.00 C ATOM 211 C GLU A 17 5.617 0.356 -6.313 1.00 0.00 C ATOM 212 O GLU A 17 6.791 0.168 -6.634 1.00 0.00 O ATOM 213 CB GLU A 17 4.666 2.670 -6.359 1.00 0.00 C ATOM 214 CG GLU A 17 4.276 3.835 -7.253 1.00 0.00 C ATOM 215 CD GLU A 17 4.542 5.181 -6.608 1.00 0.00 C ATOM 216 OE1 GLU A 17 5.687 5.670 -6.707 1.00 0.00 O ATOM 217 OE2 GLU A 17 3.606 5.745 -6.004 1.00 0.00 O ATOM 0 H GLU A 17 2.901 0.576 -6.421 1.00 0.00 H new ATOM 0 HA GLU A 17 5.185 1.486 -8.076 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.945 2.590 -5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.635 2.879 -5.906 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.829 3.770 -8.190 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.218 3.759 -7.502 1.00 0.00 H new ATOM 224 N CYS A 18 5.040 -0.260 -5.287 1.00 0.00 N ATOM 225 CA CYS A 18 5.768 -1.213 -4.459 1.00 0.00 C ATOM 226 C CYS A 18 5.143 -2.602 -4.552 1.00 0.00 C ATOM 227 O CYS A 18 5.843 -3.599 -4.725 1.00 0.00 O ATOM 228 CB CYS A 18 5.786 -0.746 -3.002 1.00 0.00 C ATOM 229 SG CYS A 18 4.145 -0.714 -2.212 1.00 0.00 S ATOM 0 H CYS A 18 4.069 -0.116 -5.009 1.00 0.00 H new ATOM 0 HA CYS A 18 6.792 -1.269 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.441 -1.403 -2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.219 0.253 -2.957 1.00 0.00 H new ATOM 0 HG CYS A 18 4.282 -0.515 -0.935 1.00 0.00 H new ATOM 234 N GLY A 19 3.820 -2.659 -4.435 1.00 0.00 N ATOM 235 CA GLY A 19 3.123 -3.930 -4.508 1.00 0.00 C ATOM 236 C GLY A 19 2.300 -4.212 -3.266 1.00 0.00 C ATOM 237 O GLY A 19 1.999 -5.366 -2.961 1.00 0.00 O ATOM 0 H GLY A 19 3.218 -1.848 -4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.470 -3.933 -5.381 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.848 -4.731 -4.649 1.00 0.00 H new ATOM 241 N LYS A 20 1.937 -3.156 -2.547 1.00 0.00 N ATOM 242 CA LYS A 20 1.144 -3.294 -1.330 1.00 0.00 C ATOM 243 C LYS A 20 -0.341 -3.406 -1.659 1.00 0.00 C ATOM 244 O LYS A 20 -0.767 -3.085 -2.767 1.00 0.00 O ATOM 245 CB LYS A 20 1.384 -2.101 -0.403 1.00 0.00 C ATOM 246 CG LYS A 20 1.171 -2.421 1.067 1.00 0.00 C ATOM 247 CD LYS A 20 1.714 -1.319 1.962 1.00 0.00 C ATOM 248 CE LYS A 20 1.317 -1.535 3.414 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.083 -1.101 3.677 1.00 0.00 N ATOM 0 H LYS A 20 2.179 -2.194 -2.785 1.00 0.00 H new ATOM 0 HA LYS A 20 1.456 -4.208 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.403 -1.741 -0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.716 -1.288 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.107 -2.557 1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.662 -3.363 1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.801 -1.286 1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.339 -0.354 1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.424 -2.590 3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.997 -0.982 4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.315 -1.265 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.179 -0.088 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.734 -1.647 3.077 1.00 0.00 H new ATOM 263 N ALA A 21 -1.124 -3.862 -0.687 1.00 0.00 N ATOM 264 CA ALA A 21 -2.562 -4.013 -0.872 1.00 0.00 C ATOM 265 C ALA A 21 -3.336 -3.143 0.113 1.00 0.00 C ATOM 266 O ALA A 21 -2.771 -2.625 1.076 1.00 0.00 O ATOM 267 CB ALA A 21 -2.964 -5.472 -0.719 1.00 0.00 C ATOM 0 H ALA A 21 -0.787 -4.133 0.237 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.810 -3.684 -1.881 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.040 -5.569 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.445 -6.073 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.695 -5.821 0.278 1.00 0.00 H new ATOM 273 N PHE A 22 -4.633 -2.987 -0.135 1.00 0.00 N ATOM 274 CA PHE A 22 -5.484 -2.178 0.730 1.00 0.00 C ATOM 275 C PHE A 22 -6.938 -2.634 0.642 1.00 0.00 C ATOM 276 O PHE A 22 -7.294 -3.446 -0.212 1.00 0.00 O ATOM 277 CB PHE A 22 -5.378 -0.700 0.348 1.00 0.00 C ATOM 278 CG PHE A 22 -4.003 -0.294 -0.100 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.558 -0.598 -1.376 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.155 0.390 0.756 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.293 -0.226 -1.792 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.889 0.766 0.346 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.458 0.456 -0.929 1.00 0.00 C ATOM 0 H PHE A 22 -5.117 -3.410 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.142 -2.306 1.757 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.089 -0.487 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.668 -0.090 1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.207 -1.132 -2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.487 0.632 1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.959 -0.468 -2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.238 1.301 1.022 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.469 0.747 -1.251 1.00 0.00 H new ATOM 293 N ARG A 23 -7.772 -2.106 1.532 1.00 0.00 N ATOM 294 CA ARG A 23 -9.186 -2.459 1.556 1.00 0.00 C ATOM 295 C ARG A 23 -10.036 -1.344 0.955 1.00 0.00 C ATOM 296 O ARG A 23 -11.008 -1.605 0.247 1.00 0.00 O ATOM 297 CB ARG A 23 -9.638 -2.742 2.990 1.00 0.00 C ATOM 298 CG ARG A 23 -8.961 -3.951 3.615 1.00 0.00 C ATOM 299 CD ARG A 23 -9.042 -3.913 5.133 1.00 0.00 C ATOM 300 NE ARG A 23 -8.263 -4.984 5.750 1.00 0.00 N ATOM 301 CZ ARG A 23 -8.630 -6.261 5.736 1.00 0.00 C ATOM 302 NH1 ARG A 23 -9.757 -6.624 5.140 1.00 0.00 N ATOM 303 NH2 ARG A 23 -7.867 -7.177 6.319 1.00 0.00 N ATOM 0 H ARG A 23 -7.493 -1.433 2.245 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.320 -3.358 0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.436 -1.865 3.605 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.717 -2.896 2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.431 -4.863 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.916 -3.984 3.306 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.680 -2.949 5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.084 -3.998 5.443 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.390 -4.738 6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.345 -5.922 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.036 -7.605 5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.999 -6.901 6.778 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.149 -8.157 6.308 1.00 0.00 H new ATOM 317 N GLN A 24 -9.662 -0.101 1.243 1.00 0.00 N ATOM 318 CA GLN A 24 -10.391 1.053 0.731 1.00 0.00 C ATOM 319 C GLN A 24 -9.441 2.050 0.076 1.00 0.00 C ATOM 320 O GLN A 24 -8.233 2.014 0.306 1.00 0.00 O ATOM 321 CB GLN A 24 -11.166 1.735 1.860 1.00 0.00 C ATOM 322 CG GLN A 24 -12.134 0.809 2.578 1.00 0.00 C ATOM 323 CD GLN A 24 -13.499 0.765 1.919 1.00 0.00 C ATOM 324 OE1 GLN A 24 -14.481 1.269 2.464 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.567 0.161 0.738 1.00 0.00 N ATOM 0 H GLN A 24 -8.859 0.132 1.828 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.095 0.701 -0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.458 2.139 2.584 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.720 2.580 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.716 -0.197 2.605 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.244 1.136 3.612 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.728 -0.243 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.459 0.101 0.246 1.00 0.00 H new ATOM 334 N ASN A 25 -9.996 2.940 -0.741 1.00 0.00 N ATOM 335 CA ASN A 25 -9.197 3.947 -1.430 1.00 0.00 C ATOM 336 C ASN A 25 -8.387 4.773 -0.436 1.00 0.00 C ATOM 337 O ASN A 25 -7.207 5.047 -0.657 1.00 0.00 O ATOM 338 CB ASN A 25 -10.099 4.865 -2.257 1.00 0.00 C ATOM 339 CG ASN A 25 -10.559 4.214 -3.548 1.00 0.00 C ATOM 340 OD1 ASN A 25 -9.796 4.106 -4.507 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.813 3.778 -3.576 1.00 0.00 N ATOM 0 H ASN A 25 -10.995 2.984 -0.942 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.505 3.432 -2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.970 5.145 -1.664 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.562 5.785 -2.488 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.179 3.332 -4.417 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.410 3.889 -2.756 1.00 0.00 H new ATOM 348 N ILE A 26 -9.028 5.165 0.660 1.00 0.00 N ATOM 349 CA ILE A 26 -8.367 5.958 1.689 1.00 0.00 C ATOM 350 C ILE A 26 -7.000 5.379 2.035 1.00 0.00 C ATOM 351 O ILE A 26 -6.007 6.103 2.109 1.00 0.00 O ATOM 352 CB ILE A 26 -9.217 6.039 2.970 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.516 6.904 4.020 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.484 4.645 3.518 1.00 0.00 C ATOM 355 CD1 ILE A 26 -8.765 8.386 3.845 1.00 0.00 C ATOM 0 H ILE A 26 -10.004 4.946 0.858 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.242 6.961 1.282 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.173 6.501 2.725 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.853 6.602 5.012 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.443 6.716 3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.086 4.719 4.424 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.020 4.058 2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.537 4.158 3.751 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.238 8.938 4.623 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.403 8.703 2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.834 8.587 3.918 1.00 0.00 H new ATOM 367 N HIS A 27 -6.955 4.067 2.246 1.00 0.00 N ATOM 368 CA HIS A 27 -5.708 3.389 2.582 1.00 0.00 C ATOM 369 C HIS A 27 -4.664 3.597 1.489 1.00 0.00 C ATOM 370 O HIS A 27 -3.598 4.164 1.733 1.00 0.00 O ATOM 371 CB HIS A 27 -5.956 1.894 2.789 1.00 0.00 C ATOM 372 CG HIS A 27 -6.688 1.578 4.056 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.979 1.784 4.407 1.00 0.00 N flip ATOM 374 CD2 HIS A 27 -6.088 0.979 5.143 1.00 0.00 C flip ATOM 375 CE1 HIS A 27 -8.134 1.308 5.686 1.00 0.00 C flip ATOM 376 NE2 HIS A 27 -6.978 0.828 6.108 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.767 3.453 2.190 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.328 3.819 3.509 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.526 1.508 1.944 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.999 1.372 2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.052 0.680 5.197 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.052 1.324 6.254 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.802 0.412 7.023 1.00 0.00 H new ATOM 384 N LEU A 28 -4.977 3.135 0.283 1.00 0.00 N ATOM 385 CA LEU A 28 -4.066 3.269 -0.848 1.00 0.00 C ATOM 386 C LEU A 28 -3.584 4.710 -0.990 1.00 0.00 C ATOM 387 O LEU A 28 -2.382 4.970 -1.035 1.00 0.00 O ATOM 388 CB LEU A 28 -4.754 2.820 -2.138 1.00 0.00 C ATOM 389 CG LEU A 28 -4.023 3.154 -3.440 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.707 2.396 -3.522 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.900 2.834 -4.641 1.00 0.00 C ATOM 0 H LEU A 28 -5.855 2.664 0.064 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.201 2.632 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.898 1.741 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.745 3.273 -2.174 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.805 4.222 -3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.201 2.646 -4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.074 2.674 -2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.902 1.324 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.364 3.078 -5.558 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.149 1.773 -4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.816 3.422 -4.589 1.00 0.00 H new ATOM 403 N ALA A 29 -4.529 5.641 -1.058 1.00 0.00 N ATOM 404 CA ALA A 29 -4.200 7.055 -1.190 1.00 0.00 C ATOM 405 C ALA A 29 -3.350 7.533 -0.018 1.00 0.00 C ATOM 406 O ALA A 29 -2.556 8.464 -0.154 1.00 0.00 O ATOM 407 CB ALA A 29 -5.471 7.885 -1.295 1.00 0.00 C ATOM 0 H ALA A 29 -5.529 5.442 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.618 7.183 -2.103 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.210 8.939 -1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.041 7.569 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.074 7.742 -0.398 1.00 0.00 H new ATOM 413 N SER A 30 -3.521 6.890 1.133 1.00 0.00 N ATOM 414 CA SER A 30 -2.772 7.253 2.330 1.00 0.00 C ATOM 415 C SER A 30 -1.381 6.626 2.312 1.00 0.00 C ATOM 416 O SER A 30 -0.492 7.038 3.057 1.00 0.00 O ATOM 417 CB SER A 30 -3.528 6.808 3.584 1.00 0.00 C ATOM 418 OG SER A 30 -3.025 7.458 4.739 1.00 0.00 O ATOM 0 H SER A 30 -4.172 6.115 1.262 1.00 0.00 H new ATOM 0 HA SER A 30 -2.662 8.337 2.345 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.589 7.030 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.439 5.728 3.702 1.00 0.00 H new ATOM 0 HG SER A 30 -3.525 7.158 5.527 1.00 0.00 H new ATOM 424 N HIS A 31 -1.201 5.626 1.454 1.00 0.00 N ATOM 425 CA HIS A 31 0.081 4.941 1.337 1.00 0.00 C ATOM 426 C HIS A 31 0.906 5.525 0.194 1.00 0.00 C ATOM 427 O HIS A 31 2.116 5.718 0.323 1.00 0.00 O ATOM 428 CB HIS A 31 -0.135 3.444 1.112 1.00 0.00 C ATOM 429 CG HIS A 31 1.097 2.723 0.659 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.079 2.292 1.526 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.503 2.355 -0.579 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.036 1.693 0.841 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.711 1.717 -0.439 1.00 0.00 N ATOM 0 H HIS A 31 -1.927 5.273 0.830 1.00 0.00 H new ATOM 0 HA HIS A 31 0.629 5.085 2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.490 2.993 2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.921 3.306 0.369 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.975 2.531 -1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.932 1.257 1.257 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.267 1.325 -1.199 1.00 0.00 H new ATOM 441 N LEU A 32 0.246 5.804 -0.924 1.00 0.00 N ATOM 442 CA LEU A 32 0.918 6.365 -2.091 1.00 0.00 C ATOM 443 C LEU A 32 1.769 7.569 -1.702 1.00 0.00 C ATOM 444 O LEU A 32 2.811 7.826 -2.305 1.00 0.00 O ATOM 445 CB LEU A 32 -0.109 6.772 -3.149 1.00 0.00 C ATOM 446 CG LEU A 32 -0.873 5.629 -3.818 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.986 6.174 -4.699 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.075 4.758 -4.630 1.00 0.00 C ATOM 0 H LEU A 32 -0.755 5.651 -1.047 1.00 0.00 H new ATOM 0 HA LEU A 32 1.573 5.599 -2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.832 7.443 -2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.404 7.342 -3.924 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.323 5.014 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.518 5.346 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.680 6.755 -4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.559 6.813 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.486 3.949 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.554 5.362 -5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.836 4.338 -3.973 1.00 0.00 H new ATOM 460 N ARG A 33 1.319 8.304 -0.690 1.00 0.00 N ATOM 461 CA ARG A 33 2.039 9.480 -0.219 1.00 0.00 C ATOM 462 C ARG A 33 3.477 9.127 0.147 1.00 0.00 C ATOM 463 O ARG A 33 4.383 9.951 0.015 1.00 0.00 O ATOM 464 CB ARG A 33 1.329 10.090 0.990 1.00 0.00 C ATOM 465 CG ARG A 33 1.331 9.190 2.215 1.00 0.00 C ATOM 466 CD ARG A 33 0.507 9.787 3.346 1.00 0.00 C ATOM 467 NE ARG A 33 1.183 10.916 3.979 1.00 0.00 N ATOM 468 CZ ARG A 33 0.559 11.825 4.719 1.00 0.00 C ATOM 469 NH1 ARG A 33 -0.749 11.738 4.919 1.00 0.00 N ATOM 470 NH2 ARG A 33 1.243 12.824 5.262 1.00 0.00 N ATOM 0 H ARG A 33 0.458 8.105 -0.180 1.00 0.00 H new ATOM 0 HA ARG A 33 2.057 10.211 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.808 11.036 1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.298 10.318 0.719 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.931 8.211 1.950 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.356 9.035 2.552 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.458 10.113 2.958 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.307 9.019 4.093 1.00 0.00 H new ATOM 0 HE ARG A 33 2.190 11.012 3.845 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.279 10.971 4.504 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.226 12.438 5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.249 12.894 5.111 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.762 13.522 5.830 1.00 0.00 H new ATOM 484 N ILE A 34 3.680 7.897 0.608 1.00 0.00 N ATOM 485 CA ILE A 34 5.007 7.435 0.993 1.00 0.00 C ATOM 486 C ILE A 34 5.895 7.233 -0.231 1.00 0.00 C ATOM 487 O ILE A 34 7.111 7.080 -0.110 1.00 0.00 O ATOM 488 CB ILE A 34 4.937 6.115 1.784 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.741 4.934 0.832 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.812 6.171 2.807 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.037 4.291 0.392 1.00 0.00 C ATOM 0 H ILE A 34 2.942 7.203 0.724 1.00 0.00 H new ATOM 0 HA ILE A 34 5.437 8.208 1.629 1.00 0.00 H new ATOM 0 HB ILE A 34 5.879 5.976 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.120 4.183 1.321 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.196 5.274 -0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.775 5.231 3.358 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.992 6.992 3.501 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.863 6.330 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.821 3.461 -0.281 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.651 5.028 -0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.574 3.920 1.265 1.00 0.00 H new ATOM 503 N HIS A 35 5.280 7.237 -1.409 1.00 0.00 N ATOM 504 CA HIS A 35 6.015 7.057 -2.656 1.00 0.00 C ATOM 505 C HIS A 35 6.183 8.387 -3.384 1.00 0.00 C ATOM 506 O HIS A 35 7.104 8.557 -4.184 1.00 0.00 O ATOM 507 CB HIS A 35 5.293 6.056 -3.558 1.00 0.00 C ATOM 508 CG HIS A 35 5.344 4.647 -3.052 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.522 3.949 -2.888 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.354 3.807 -2.670 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.253 2.739 -2.430 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.945 2.628 -2.288 1.00 0.00 N ATOM 0 H HIS A 35 4.275 7.363 -1.526 1.00 0.00 H new ATOM 0 HA HIS A 35 7.004 6.668 -2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.251 6.359 -3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.735 6.092 -4.554 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.455 4.310 -3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.296 4.024 -2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.980 1.971 -2.209 1.00 0.00 H new