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 -32:sc= -1.53 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.771 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.16 K(o=-5.8,f=-6.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.35 K(o=-5.8,f=-6.8) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0334) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0447 K(o=-0.045,f=-0.76) USER MOD Single : A 27 HIS : no HD1:sc= -0.563 K(o=-0.56,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.497 -5.510 -3.896 1.00 0.00 N ATOM 122 CA PRO A 12 -8.355 -5.058 -5.283 1.00 0.00 C ATOM 123 C PRO A 12 -7.462 -3.828 -5.404 1.00 0.00 C ATOM 124 O PRO A 12 -7.023 -3.472 -6.498 1.00 0.00 O ATOM 125 CB PRO A 12 -9.790 -4.718 -5.694 1.00 0.00 C ATOM 126 CG PRO A 12 -10.485 -4.399 -4.415 1.00 0.00 C ATOM 127 CD PRO A 12 -9.852 -5.276 -3.370 1.00 0.00 C ATOM 0 HA PRO A 12 -7.884 -5.814 -5.911 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.815 -3.871 -6.380 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.265 -5.556 -6.204 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.371 -3.345 -4.161 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.555 -4.594 -4.493 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.826 -4.786 -2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.400 -6.209 -3.243 1.00 0.00 H new ATOM 135 N PHE A 13 -7.195 -3.183 -4.273 1.00 0.00 N ATOM 136 CA PHE A 13 -6.353 -1.992 -4.253 1.00 0.00 C ATOM 137 C PHE A 13 -4.893 -2.362 -4.011 1.00 0.00 C ATOM 138 O PHE A 13 -4.493 -2.657 -2.884 1.00 0.00 O ATOM 139 CB PHE A 13 -6.832 -1.022 -3.170 1.00 0.00 C ATOM 140 CG PHE A 13 -8.325 -0.867 -3.122 1.00 0.00 C ATOM 141 CD1 PHE A 13 -9.103 -1.175 -4.226 1.00 0.00 C ATOM 142 CD2 PHE A 13 -8.950 -0.412 -1.972 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.477 -1.033 -4.184 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.324 -0.269 -1.924 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.088 -0.579 -3.032 1.00 0.00 C ATOM 0 H PHE A 13 -7.549 -3.465 -3.359 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.429 -1.507 -5.226 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.480 -1.371 -2.199 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.379 -0.046 -3.342 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.630 -1.530 -5.130 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.357 -0.166 -1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.072 -1.277 -5.051 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.800 0.085 -1.021 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.162 -0.466 -2.997 1.00 0.00 H new ATOM 155 N LYS A 14 -4.100 -2.345 -5.077 1.00 0.00 N ATOM 156 CA LYS A 14 -2.684 -2.678 -4.984 1.00 0.00 C ATOM 157 C LYS A 14 -1.820 -1.531 -5.499 1.00 0.00 C ATOM 158 O LYS A 14 -1.953 -1.108 -6.648 1.00 0.00 O ATOM 159 CB LYS A 14 -2.384 -3.952 -5.777 1.00 0.00 C ATOM 160 CG LYS A 14 -2.473 -5.220 -4.947 1.00 0.00 C ATOM 161 CD LYS A 14 -1.568 -6.310 -5.495 1.00 0.00 C ATOM 162 CE LYS A 14 -1.493 -7.500 -4.551 1.00 0.00 C ATOM 163 NZ LYS A 14 -2.719 -8.343 -4.622 1.00 0.00 N ATOM 0 H LYS A 14 -4.415 -2.104 -6.017 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.445 -2.847 -3.934 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.082 -4.024 -6.611 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.384 -3.877 -6.204 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.197 -5.001 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.504 -5.575 -4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.939 -6.638 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.568 -5.908 -5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.621 -8.106 -4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.355 -7.145 -3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.629 -9.143 -3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.548 -7.772 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.837 -8.703 -5.591 1.00 0.00 H new ATOM 177 N CYS A 15 -0.935 -1.031 -4.643 1.00 0.00 N ATOM 178 CA CYS A 15 -0.049 0.066 -5.011 1.00 0.00 C ATOM 179 C CYS A 15 0.670 -0.233 -6.324 1.00 0.00 C ATOM 180 O CYS A 15 1.256 -1.302 -6.495 1.00 0.00 O ATOM 181 CB CYS A 15 0.975 0.316 -3.902 1.00 0.00 C ATOM 182 SG CYS A 15 1.928 1.856 -4.104 1.00 0.00 S ATOM 0 H CYS A 15 -0.813 -1.369 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.656 0.961 -5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.457 0.345 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.667 -0.525 -3.865 1.00 0.00 H new ATOM 0 HG CYS A 15 2.086 2.106 -5.370 1.00 0.00 H new ATOM 187 N LYS A 16 0.620 0.720 -7.249 1.00 0.00 N ATOM 188 CA LYS A 16 1.266 0.562 -8.546 1.00 0.00 C ATOM 189 C LYS A 16 2.742 0.941 -8.468 1.00 0.00 C ATOM 190 O LYS A 16 3.345 1.329 -9.468 1.00 0.00 O ATOM 191 CB LYS A 16 0.563 1.423 -9.598 1.00 0.00 C ATOM 192 CG LYS A 16 0.793 0.951 -11.023 1.00 0.00 C ATOM 193 CD LYS A 16 0.172 1.901 -12.033 1.00 0.00 C ATOM 194 CE LYS A 16 -1.292 1.571 -12.282 1.00 0.00 C ATOM 195 NZ LYS A 16 -1.450 0.366 -13.142 1.00 0.00 N ATOM 0 H LYS A 16 0.138 1.610 -7.124 1.00 0.00 H new ATOM 0 HA LYS A 16 1.192 -0.486 -8.835 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.508 1.428 -9.394 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.910 2.452 -9.504 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.863 0.868 -11.211 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.368 -0.045 -11.150 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.259 2.926 -11.671 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.723 1.847 -12.972 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.794 1.405 -11.329 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.781 2.422 -12.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.442 0.281 -13.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.841 0.456 -13.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.177 -0.482 -12.605 1.00 0.00 H new ATOM 209 N GLU A 17 3.316 0.823 -7.275 1.00 0.00 N ATOM 210 CA GLU A 17 4.722 1.153 -7.069 1.00 0.00 C ATOM 211 C GLU A 17 5.457 0.002 -6.389 1.00 0.00 C ATOM 212 O GLU A 17 6.561 -0.368 -6.789 1.00 0.00 O ATOM 213 CB GLU A 17 4.852 2.424 -6.227 1.00 0.00 C ATOM 214 CG GLU A 17 4.582 3.700 -7.006 1.00 0.00 C ATOM 215 CD GLU A 17 4.769 4.948 -6.165 1.00 0.00 C ATOM 216 OE1 GLU A 17 3.890 5.236 -5.326 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.796 5.636 -6.346 1.00 0.00 O ATOM 0 H GLU A 17 2.830 0.502 -6.437 1.00 0.00 H new ATOM 0 HA GLU A 17 5.175 1.324 -8.045 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.158 2.367 -5.388 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.857 2.470 -5.807 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.249 3.743 -7.867 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.563 3.676 -7.393 1.00 0.00 H new ATOM 224 N CYS A 18 4.836 -0.561 -5.357 1.00 0.00 N ATOM 225 CA CYS A 18 5.430 -1.669 -4.619 1.00 0.00 C ATOM 226 C CYS A 18 4.567 -2.922 -4.732 1.00 0.00 C ATOM 227 O CYS A 18 5.074 -4.020 -4.959 1.00 0.00 O ATOM 228 CB CYS A 18 5.610 -1.291 -3.147 1.00 0.00 C ATOM 229 SG CYS A 18 4.071 -0.779 -2.318 1.00 0.00 S ATOM 0 H CYS A 18 3.922 -0.268 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 18 6.406 -1.881 -5.054 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.032 -2.143 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.335 -0.480 -3.077 1.00 0.00 H new ATOM 0 HG CYS A 18 3.507 0.173 -3.000 1.00 0.00 H new ATOM 234 N GLY A 19 3.258 -2.749 -4.572 1.00 0.00 N ATOM 235 CA GLY A 19 2.345 -3.874 -4.660 1.00 0.00 C ATOM 236 C GLY A 19 1.588 -4.108 -3.368 1.00 0.00 C ATOM 237 O GLY A 19 1.033 -5.186 -3.150 1.00 0.00 O ATOM 0 H GLY A 19 2.814 -1.850 -4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.634 -3.699 -5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.905 -4.773 -4.918 1.00 0.00 H new ATOM 241 N LYS A 20 1.565 -3.097 -2.506 1.00 0.00 N ATOM 242 CA LYS A 20 0.871 -3.196 -1.228 1.00 0.00 C ATOM 243 C LYS A 20 -0.641 -3.238 -1.431 1.00 0.00 C ATOM 244 O LYS A 20 -1.197 -2.444 -2.189 1.00 0.00 O ATOM 245 CB LYS A 20 1.242 -2.015 -0.329 1.00 0.00 C ATOM 246 CG LYS A 20 1.141 -2.324 1.155 1.00 0.00 C ATOM 247 CD LYS A 20 2.403 -2.995 1.672 1.00 0.00 C ATOM 248 CE LYS A 20 2.373 -3.147 3.185 1.00 0.00 C ATOM 249 NZ LYS A 20 3.740 -3.305 3.754 1.00 0.00 N ATOM 0 H LYS A 20 2.020 -2.199 -2.670 1.00 0.00 H new ATOM 0 HA LYS A 20 1.182 -4.123 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.261 -1.701 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.589 -1.173 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.965 -1.402 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.283 -2.972 1.335 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.511 -3.976 1.209 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.274 -2.408 1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.894 -2.274 3.628 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.767 -4.013 3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.676 -3.406 4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.188 -4.152 3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.311 -2.468 3.522 1.00 0.00 H new ATOM 263 N ALA A 21 -1.299 -4.169 -0.748 1.00 0.00 N ATOM 264 CA ALA A 21 -2.746 -4.312 -0.851 1.00 0.00 C ATOM 265 C ALA A 21 -3.455 -3.528 0.249 1.00 0.00 C ATOM 266 O ALA A 21 -2.949 -3.409 1.365 1.00 0.00 O ATOM 267 CB ALA A 21 -3.137 -5.781 -0.790 1.00 0.00 C ATOM 0 H ALA A 21 -0.853 -4.835 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.059 -3.904 -1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.220 -5.873 -0.868 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.667 -6.317 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.804 -6.207 0.156 1.00 0.00 H new ATOM 273 N PHE A 22 -4.628 -2.994 -0.073 1.00 0.00 N ATOM 274 CA PHE A 22 -5.406 -2.220 0.887 1.00 0.00 C ATOM 275 C PHE A 22 -6.863 -2.672 0.897 1.00 0.00 C ATOM 276 O PHE A 22 -7.309 -3.386 -0.001 1.00 0.00 O ATOM 277 CB PHE A 22 -5.324 -0.728 0.557 1.00 0.00 C ATOM 278 CG PHE A 22 -3.922 -0.241 0.327 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.304 -0.423 -0.900 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.222 0.397 1.338 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.014 0.025 -1.115 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.932 0.847 1.129 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.327 0.659 -0.099 1.00 0.00 C ATOM 0 H PHE A 22 -5.061 -3.083 -0.992 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.986 -2.389 1.878 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.920 -0.528 -0.333 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.769 -0.159 1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.836 -0.920 -1.697 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.690 0.544 2.300 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.544 -0.121 -2.076 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.398 1.345 1.924 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.318 1.008 -0.264 1.00 0.00 H new ATOM 293 N ARG A 23 -7.601 -2.249 1.918 1.00 0.00 N ATOM 294 CA ARG A 23 -9.007 -2.610 2.046 1.00 0.00 C ATOM 295 C ARG A 23 -9.907 -1.458 1.610 1.00 0.00 C ATOM 296 O ARG A 23 -11.022 -1.674 1.137 1.00 0.00 O ATOM 297 CB ARG A 23 -9.326 -3.001 3.491 1.00 0.00 C ATOM 298 CG ARG A 23 -9.088 -4.472 3.790 1.00 0.00 C ATOM 299 CD ARG A 23 -10.170 -5.348 3.177 1.00 0.00 C ATOM 300 NE ARG A 23 -11.370 -5.397 4.008 1.00 0.00 N ATOM 301 CZ ARG A 23 -12.554 -5.806 3.565 1.00 0.00 C ATOM 302 NH1 ARG A 23 -12.695 -6.200 2.306 1.00 0.00 N ATOM 303 NH2 ARG A 23 -13.599 -5.823 4.381 1.00 0.00 N ATOM 0 H ARG A 23 -7.248 -1.656 2.669 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.197 -3.463 1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.716 -2.399 4.165 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.368 -2.760 3.702 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.114 -4.770 3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.062 -4.625 4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.428 -4.967 2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.784 -6.358 3.038 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.295 -5.101 4.981 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.893 -6.189 1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.605 -6.514 1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.494 -5.522 5.350 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.507 -6.137 4.040 1.00 0.00 H new ATOM 317 N GLN A 24 -9.414 -0.234 1.773 1.00 0.00 N ATOM 318 CA GLN A 24 -10.174 0.952 1.397 1.00 0.00 C ATOM 319 C GLN A 24 -9.376 1.827 0.436 1.00 0.00 C ATOM 320 O GLN A 24 -8.149 1.875 0.497 1.00 0.00 O ATOM 321 CB GLN A 24 -10.554 1.756 2.641 1.00 0.00 C ATOM 322 CG GLN A 24 -11.382 0.969 3.644 1.00 0.00 C ATOM 323 CD GLN A 24 -11.268 1.517 5.053 1.00 0.00 C ATOM 324 OE1 GLN A 24 -10.886 0.803 5.981 1.00 0.00 O ATOM 325 NE2 GLN A 24 -11.598 2.792 5.221 1.00 0.00 N ATOM 0 H GLN A 24 -8.492 -0.038 2.163 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.083 0.625 0.893 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.644 2.107 3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.113 2.640 2.335 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.428 0.983 3.336 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.061 -0.073 3.636 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.910 3.347 4.424 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.540 3.216 6.147 1.00 0.00 H new ATOM 334 N ASN A 25 -10.083 2.518 -0.453 1.00 0.00 N ATOM 335 CA ASN A 25 -9.441 3.391 -1.429 1.00 0.00 C ATOM 336 C ASN A 25 -8.657 4.500 -0.733 1.00 0.00 C ATOM 337 O ASN A 25 -7.625 4.950 -1.231 1.00 0.00 O ATOM 338 CB ASN A 25 -10.486 4.000 -2.365 1.00 0.00 C ATOM 339 CG ASN A 25 -11.706 4.506 -1.619 1.00 0.00 C ATOM 340 OD1 ASN A 25 -12.666 3.766 -1.403 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.674 5.772 -1.222 1.00 0.00 N ATOM 0 H ASN A 25 -11.101 2.490 -0.517 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.745 2.790 -2.015 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.036 4.823 -2.921 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.795 3.253 -3.096 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.466 6.168 -0.716 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.857 6.349 -1.423 1.00 0.00 H new ATOM 348 N ILE A 26 -9.155 4.935 0.420 1.00 0.00 N ATOM 349 CA ILE A 26 -8.501 5.990 1.184 1.00 0.00 C ATOM 350 C ILE A 26 -7.162 5.516 1.740 1.00 0.00 C ATOM 351 O ILE A 26 -6.233 6.306 1.908 1.00 0.00 O ATOM 352 CB ILE A 26 -9.386 6.473 2.348 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.666 7.562 3.147 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.758 5.306 3.250 1.00 0.00 C ATOM 355 CD1 ILE A 26 -8.385 8.813 2.345 1.00 0.00 C ATOM 0 H ILE A 26 -10.009 4.573 0.845 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.333 6.820 0.498 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.303 6.896 1.937 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.271 7.825 4.015 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.724 7.162 3.524 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.384 5.663 4.068 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.306 4.561 2.673 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.852 4.857 3.656 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.873 9.541 2.974 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.754 8.564 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.325 9.237 1.990 1.00 0.00 H new ATOM 367 N HIS A 27 -7.070 4.221 2.023 1.00 0.00 N ATOM 368 CA HIS A 27 -5.844 3.640 2.558 1.00 0.00 C ATOM 369 C HIS A 27 -4.734 3.653 1.511 1.00 0.00 C ATOM 370 O HIS A 27 -3.624 4.117 1.773 1.00 0.00 O ATOM 371 CB HIS A 27 -6.097 2.209 3.032 1.00 0.00 C ATOM 372 CG HIS A 27 -6.709 2.129 4.397 1.00 0.00 C ATOM 373 ND1 HIS A 27 -6.686 0.985 5.166 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.362 3.061 5.130 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.300 1.216 6.313 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.719 2.469 6.316 1.00 0.00 N ATOM 0 H HIS A 27 -7.830 3.554 1.891 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.525 4.245 3.407 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.753 1.710 2.319 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.153 1.663 3.033 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.564 4.080 4.836 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.436 0.502 7.112 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.226 2.923 7.076 1.00 0.00 H new ATOM 384 N LEU A 28 -5.042 3.140 0.324 1.00 0.00 N ATOM 385 CA LEU A 28 -4.070 3.092 -0.763 1.00 0.00 C ATOM 386 C LEU A 28 -3.535 4.485 -1.077 1.00 0.00 C ATOM 387 O LEU A 28 -2.326 4.714 -1.063 1.00 0.00 O ATOM 388 CB LEU A 28 -4.706 2.484 -2.014 1.00 0.00 C ATOM 389 CG LEU A 28 -4.058 2.861 -3.347 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.656 2.281 -3.442 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.915 2.383 -4.511 1.00 0.00 C ATOM 0 H LEU A 28 -5.956 2.752 0.090 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.236 2.466 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.685 1.399 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.754 2.781 -2.045 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.984 3.947 -3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.211 2.560 -4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.045 2.672 -2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.706 1.195 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.439 2.660 -5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.021 1.299 -4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.900 2.847 -4.453 1.00 0.00 H new ATOM 403 N ALA A 29 -4.443 5.413 -1.357 1.00 0.00 N ATOM 404 CA ALA A 29 -4.063 6.785 -1.670 1.00 0.00 C ATOM 405 C ALA A 29 -3.214 7.387 -0.555 1.00 0.00 C ATOM 406 O ALA A 29 -2.277 8.142 -0.814 1.00 0.00 O ATOM 407 CB ALA A 29 -5.302 7.635 -1.910 1.00 0.00 C ATOM 0 H ALA A 29 -5.448 5.240 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.464 6.771 -2.581 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.003 8.657 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.869 7.224 -2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.923 7.634 -1.014 1.00 0.00 H new ATOM 413 N SER A 30 -3.548 7.048 0.685 1.00 0.00 N ATOM 414 CA SER A 30 -2.819 7.559 1.840 1.00 0.00 C ATOM 415 C SER A 30 -1.420 6.956 1.909 1.00 0.00 C ATOM 416 O SER A 30 -0.516 7.524 2.525 1.00 0.00 O ATOM 417 CB SER A 30 -3.584 7.252 3.129 1.00 0.00 C ATOM 418 OG SER A 30 -3.079 8.011 4.215 1.00 0.00 O ATOM 0 H SER A 30 -4.319 6.421 0.916 1.00 0.00 H new ATOM 0 HA SER A 30 -2.725 8.639 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.642 7.472 2.989 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.507 6.189 3.357 1.00 0.00 H new ATOM 0 HG SER A 30 -3.585 7.798 5.027 1.00 0.00 H new ATOM 424 N HIS A 31 -1.247 5.802 1.273 1.00 0.00 N ATOM 425 CA HIS A 31 0.042 5.121 1.261 1.00 0.00 C ATOM 426 C HIS A 31 0.970 5.733 0.216 1.00 0.00 C ATOM 427 O HIS A 31 2.136 6.018 0.496 1.00 0.00 O ATOM 428 CB HIS A 31 -0.147 3.630 0.981 1.00 0.00 C ATOM 429 CG HIS A 31 1.098 2.946 0.506 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.149 2.632 1.342 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.457 2.515 -0.725 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.101 2.039 0.644 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.706 1.955 -0.613 1.00 0.00 N ATOM 0 H HIS A 31 -1.984 5.319 0.759 1.00 0.00 H new ATOM 0 HA HIS A 31 0.498 5.243 2.243 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.497 3.140 1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.928 3.506 0.231 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.870 2.596 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.043 1.683 1.035 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.241 1.542 -1.377 1.00 0.00 H new ATOM 441 N LEU A 32 0.447 5.932 -0.988 1.00 0.00 N ATOM 442 CA LEU A 32 1.229 6.510 -2.076 1.00 0.00 C ATOM 443 C LEU A 32 2.013 7.727 -1.596 1.00 0.00 C ATOM 444 O LEU A 32 3.001 8.124 -2.214 1.00 0.00 O ATOM 445 CB LEU A 32 0.312 6.905 -3.235 1.00 0.00 C ATOM 446 CG LEU A 32 -0.383 5.753 -3.963 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.486 6.282 -4.868 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.625 4.944 -4.766 1.00 0.00 C ATOM 0 H LEU A 32 -0.515 5.702 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 32 1.938 5.757 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.453 7.581 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.899 7.466 -3.962 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.834 5.098 -3.218 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.969 5.449 -5.378 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.223 6.817 -4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.057 6.959 -5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.113 4.129 -5.277 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.105 5.589 -5.502 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.380 4.534 -4.095 1.00 0.00 H new ATOM 460 N ARG A 33 1.567 8.313 -0.490 1.00 0.00 N ATOM 461 CA ARG A 33 2.228 9.484 0.073 1.00 0.00 C ATOM 462 C ARG A 33 3.716 9.220 0.284 1.00 0.00 C ATOM 463 O ARG A 33 4.564 9.966 -0.206 1.00 0.00 O ATOM 464 CB ARG A 33 1.576 9.875 1.401 1.00 0.00 C ATOM 465 CG ARG A 33 0.065 10.017 1.318 1.00 0.00 C ATOM 466 CD ARG A 33 -0.344 11.443 0.986 1.00 0.00 C ATOM 467 NE ARG A 33 -0.250 11.720 -0.445 1.00 0.00 N ATOM 468 CZ ARG A 33 -0.864 12.738 -1.038 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.612 13.571 -0.327 1.00 0.00 N ATOM 470 NH2 ARG A 33 -0.730 12.925 -2.345 1.00 0.00 N ATOM 0 H ARG A 33 0.751 7.996 0.034 1.00 0.00 H new ATOM 0 HA ARG A 33 2.119 10.306 -0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.821 9.124 2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.003 10.818 1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.324 9.340 0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.382 9.721 2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.367 11.614 1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.292 12.139 1.533 1.00 0.00 H new ATOM 0 HE ARG A 33 0.318 11.098 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.717 13.431 0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.082 14.352 -0.785 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.155 12.287 -2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.202 13.707 -2.799 1.00 0.00 H new ATOM 484 N ILE A 34 4.025 8.155 1.016 1.00 0.00 N ATOM 485 CA ILE A 34 5.410 7.793 1.291 1.00 0.00 C ATOM 486 C ILE A 34 6.201 7.627 -0.002 1.00 0.00 C ATOM 487 O ILE A 34 7.422 7.785 -0.020 1.00 0.00 O ATOM 488 CB ILE A 34 5.499 6.489 2.106 1.00 0.00 C ATOM 489 CG1 ILE A 34 5.028 5.302 1.264 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.675 6.603 3.379 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.686 3.994 1.642 1.00 0.00 C ATOM 0 H ILE A 34 3.335 7.528 1.429 1.00 0.00 H new ATOM 0 HA ILE A 34 5.840 8.607 1.875 1.00 0.00 H new ATOM 0 HB ILE A 34 6.540 6.322 2.384 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.948 5.199 1.368 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.229 5.510 0.213 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.748 5.674 3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.053 7.427 3.985 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.632 6.790 3.122 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.304 3.197 1.004 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.765 4.078 1.511 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.464 3.763 2.684 1.00 0.00 H new ATOM 503 N HIS A 35 5.497 7.307 -1.083 1.00 0.00 N ATOM 504 CA HIS A 35 6.134 7.122 -2.383 1.00 0.00 C ATOM 505 C HIS A 35 6.415 8.466 -3.047 1.00 0.00 C ATOM 506 O HIS A 35 7.395 8.618 -3.776 1.00 0.00 O ATOM 507 CB HIS A 35 5.249 6.266 -3.290 1.00 0.00 C ATOM 508 CG HIS A 35 5.374 4.796 -3.034 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.438 4.042 -3.481 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.560 3.940 -2.372 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.273 2.786 -3.106 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.142 2.698 -2.431 1.00 0.00 N ATOM 0 H HIS A 35 4.486 7.170 -1.085 1.00 0.00 H new ATOM 0 HA HIS A 35 7.083 6.610 -2.226 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.209 6.563 -3.154 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.505 6.468 -4.330 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.229 4.398 -4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.627 4.188 -1.888 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.949 1.970 -3.316 1.00 0.00 H new