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 0:sc= -1.55 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.11 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.1 K(o=-7.9,f=-10!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.09! C(o=-7.9!,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= -0.0152 (180deg=-0.185) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.167 (180deg=-1.01) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -7.03! C(o=-7!,f=-8!) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=0.57) USER MOD Single : A 27 HIS : no HD1:sc= -0.479 X(o=-0.48,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.668 -5.474 -3.101 1.00 0.00 N ATOM 122 CA PRO A 12 -9.034 -4.785 -4.342 1.00 0.00 C ATOM 123 C PRO A 12 -8.026 -3.707 -4.726 1.00 0.00 C ATOM 124 O PRO A 12 -7.630 -3.597 -5.886 1.00 0.00 O ATOM 125 CB PRO A 12 -10.390 -4.155 -4.013 1.00 0.00 C ATOM 126 CG PRO A 12 -10.381 -3.991 -2.532 1.00 0.00 C ATOM 127 CD PRO A 12 -9.579 -5.143 -1.992 1.00 0.00 C ATOM 0 HA PRO A 12 -9.060 -5.466 -5.193 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.514 -3.196 -4.517 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.212 -4.794 -4.336 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.935 -3.038 -2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.395 -4.000 -2.132 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.031 -4.864 -1.092 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.216 -5.988 -1.729 1.00 0.00 H new ATOM 135 N PHE A 13 -7.613 -2.913 -3.743 1.00 0.00 N ATOM 136 CA PHE A 13 -6.650 -1.843 -3.978 1.00 0.00 C ATOM 137 C PHE A 13 -5.224 -2.386 -3.986 1.00 0.00 C ATOM 138 O PHE A 13 -4.819 -3.113 -3.078 1.00 0.00 O ATOM 139 CB PHE A 13 -6.789 -0.759 -2.907 1.00 0.00 C ATOM 140 CG PHE A 13 -8.072 0.015 -3.001 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.233 1.001 -3.962 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.118 -0.242 -2.129 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.413 1.716 -4.051 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.300 0.469 -2.214 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.447 1.450 -3.176 1.00 0.00 C ATOM 0 H PHE A 13 -7.930 -2.990 -2.777 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.859 -1.408 -4.955 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.725 -1.222 -1.922 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.950 -0.068 -2.990 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.427 1.213 -4.649 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.008 -1.007 -1.374 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.526 2.482 -4.804 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.108 0.258 -1.529 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.369 2.008 -3.243 1.00 0.00 H new ATOM 155 N LYS A 14 -4.467 -2.029 -5.018 1.00 0.00 N ATOM 156 CA LYS A 14 -3.086 -2.479 -5.147 1.00 0.00 C ATOM 157 C LYS A 14 -2.170 -1.320 -5.527 1.00 0.00 C ATOM 158 O LYS A 14 -2.513 -0.498 -6.377 1.00 0.00 O ATOM 159 CB LYS A 14 -2.985 -3.589 -6.195 1.00 0.00 C ATOM 160 CG LYS A 14 -1.562 -3.874 -6.644 1.00 0.00 C ATOM 161 CD LYS A 14 -0.793 -4.660 -5.595 1.00 0.00 C ATOM 162 CE LYS A 14 -0.956 -6.159 -5.792 1.00 0.00 C ATOM 163 NZ LYS A 14 -0.210 -6.646 -6.985 1.00 0.00 N ATOM 0 H LYS A 14 -4.787 -1.429 -5.778 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.766 -2.870 -4.181 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.418 -4.502 -5.788 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.583 -3.313 -7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.580 -4.434 -7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.048 -2.934 -6.845 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.264 -4.398 -5.645 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.144 -4.382 -4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.602 -6.683 -4.904 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.014 -6.398 -5.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.087 -7.677 -6.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.744 -6.414 -7.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.723 -6.188 -7.022 1.00 0.00 H new ATOM 177 N CYS A 15 -1.003 -1.262 -4.894 1.00 0.00 N ATOM 178 CA CYS A 15 -0.037 -0.205 -5.167 1.00 0.00 C ATOM 179 C CYS A 15 0.766 -0.514 -6.427 1.00 0.00 C ATOM 180 O CYS A 15 1.234 -1.637 -6.619 1.00 0.00 O ATOM 181 CB CYS A 15 0.908 -0.030 -3.977 1.00 0.00 C ATOM 182 SG CYS A 15 1.965 1.451 -4.078 1.00 0.00 S ATOM 0 H CYS A 15 -0.704 -1.935 -4.188 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.586 0.723 -5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.318 0.020 -3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.543 -0.912 -3.899 1.00 0.00 H new ATOM 0 HG CYS A 15 1.707 2.094 -5.178 1.00 0.00 H new ATOM 187 N LYS A 16 0.922 0.490 -7.284 1.00 0.00 N ATOM 188 CA LYS A 16 1.669 0.328 -8.525 1.00 0.00 C ATOM 189 C LYS A 16 3.103 0.823 -8.365 1.00 0.00 C ATOM 190 O LYS A 16 3.816 1.015 -9.350 1.00 0.00 O ATOM 191 CB LYS A 16 0.980 1.086 -9.662 1.00 0.00 C ATOM 192 CG LYS A 16 -0.392 0.539 -10.014 1.00 0.00 C ATOM 193 CD LYS A 16 -0.295 -0.625 -10.986 1.00 0.00 C ATOM 194 CE LYS A 16 -0.329 -0.149 -12.430 1.00 0.00 C ATOM 195 NZ LYS A 16 1.028 0.213 -12.926 1.00 0.00 N ATOM 0 H LYS A 16 0.540 1.425 -7.141 1.00 0.00 H new ATOM 0 HA LYS A 16 1.695 -0.734 -8.768 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.883 2.135 -9.382 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.614 1.050 -10.548 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.899 0.214 -9.106 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.999 1.331 -10.453 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.628 -1.176 -10.805 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.119 -1.317 -10.810 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.749 -0.932 -13.061 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.988 0.715 -12.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.060 0.105 -13.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.238 1.200 -12.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.735 -0.413 -12.490 1.00 0.00 H new ATOM 209 N GLU A 17 3.520 1.025 -7.119 1.00 0.00 N ATOM 210 CA GLU A 17 4.869 1.497 -6.833 1.00 0.00 C ATOM 211 C GLU A 17 5.718 0.383 -6.228 1.00 0.00 C ATOM 212 O GLU A 17 6.848 0.145 -6.656 1.00 0.00 O ATOM 213 CB GLU A 17 4.823 2.693 -5.879 1.00 0.00 C ATOM 214 CG GLU A 17 4.288 3.963 -6.520 1.00 0.00 C ATOM 215 CD GLU A 17 5.078 4.374 -7.748 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.247 4.784 -7.592 1.00 0.00 O ATOM 217 OE2 GLU A 17 4.526 4.285 -8.865 1.00 0.00 O ATOM 0 H GLU A 17 2.943 0.869 -6.292 1.00 0.00 H new ATOM 0 HA GLU A 17 5.325 1.808 -7.773 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.200 2.439 -5.021 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.827 2.883 -5.499 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.244 3.814 -6.797 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.312 4.772 -5.790 1.00 0.00 H new ATOM 224 N CYS A 18 5.166 -0.297 -5.228 1.00 0.00 N ATOM 225 CA CYS A 18 5.871 -1.386 -4.563 1.00 0.00 C ATOM 226 C CYS A 18 5.084 -2.689 -4.668 1.00 0.00 C ATOM 227 O CYS A 18 5.647 -3.746 -4.949 1.00 0.00 O ATOM 228 CB CYS A 18 6.112 -1.041 -3.092 1.00 0.00 C ATOM 229 SG CYS A 18 4.588 -0.781 -2.129 1.00 0.00 S ATOM 0 H CYS A 18 4.232 -0.113 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 18 6.831 -1.521 -5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.687 -1.844 -2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.722 -0.139 -3.037 1.00 0.00 H new ATOM 0 HG CYS A 18 3.747 -0.079 -2.829 1.00 0.00 H new ATOM 234 N GLY A 19 3.776 -2.604 -4.441 1.00 0.00 N ATOM 235 CA GLY A 19 2.932 -3.782 -4.515 1.00 0.00 C ATOM 236 C GLY A 19 2.033 -3.929 -3.303 1.00 0.00 C ATOM 237 O GLY A 19 1.407 -4.970 -3.108 1.00 0.00 O ATOM 0 H GLY A 19 3.286 -1.740 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.318 -3.729 -5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.559 -4.669 -4.608 1.00 0.00 H new ATOM 241 N LYS A 20 1.970 -2.883 -2.486 1.00 0.00 N ATOM 242 CA LYS A 20 1.142 -2.899 -1.286 1.00 0.00 C ATOM 243 C LYS A 20 -0.311 -3.210 -1.631 1.00 0.00 C ATOM 244 O LYS A 20 -0.724 -3.090 -2.785 1.00 0.00 O ATOM 245 CB LYS A 20 1.228 -1.552 -0.564 1.00 0.00 C ATOM 246 CG LYS A 20 1.052 -1.656 0.941 1.00 0.00 C ATOM 247 CD LYS A 20 2.246 -2.328 1.597 1.00 0.00 C ATOM 248 CE LYS A 20 3.376 -1.341 1.843 1.00 0.00 C ATOM 249 NZ LYS A 20 4.300 -1.809 2.913 1.00 0.00 N ATOM 0 H LYS A 20 2.483 -2.013 -2.633 1.00 0.00 H new ATOM 0 HA LYS A 20 1.517 -3.683 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.195 -1.096 -0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.465 -0.885 -0.965 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.917 -0.660 1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.147 -2.221 1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.939 -2.774 2.543 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.602 -3.139 0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.936 -1.193 0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.959 -0.373 2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.056 -1.108 3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.772 -1.926 3.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.719 -2.720 2.636 1.00 0.00 H new ATOM 263 N ALA A 21 -1.082 -3.608 -0.625 1.00 0.00 N ATOM 264 CA ALA A 21 -2.489 -3.932 -0.822 1.00 0.00 C ATOM 265 C ALA A 21 -3.360 -3.266 0.238 1.00 0.00 C ATOM 266 O ALA A 21 -2.908 -3.004 1.352 1.00 0.00 O ATOM 267 CB ALA A 21 -2.691 -5.440 -0.802 1.00 0.00 C ATOM 0 H ALA A 21 -0.756 -3.714 0.336 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.791 -3.548 -1.796 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.747 -5.668 -0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.106 -5.896 -1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.366 -5.838 0.159 1.00 0.00 H new ATOM 273 N PHE A 22 -4.611 -2.994 -0.117 1.00 0.00 N ATOM 274 CA PHE A 22 -5.545 -2.356 0.804 1.00 0.00 C ATOM 275 C PHE A 22 -6.988 -2.678 0.424 1.00 0.00 C ATOM 276 O PHE A 22 -7.260 -3.152 -0.679 1.00 0.00 O ATOM 277 CB PHE A 22 -5.334 -0.841 0.810 1.00 0.00 C ATOM 278 CG PHE A 22 -3.894 -0.436 0.667 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.248 -0.548 -0.553 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.188 0.055 1.753 1.00 0.00 C ATOM 281 CE1 PHE A 22 -1.924 -0.176 -0.689 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.864 0.429 1.623 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.230 0.312 0.401 1.00 0.00 C ATOM 0 H PHE A 22 -5.002 -3.205 -1.035 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.354 -2.746 1.804 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.910 -0.399 -0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.728 -0.431 1.740 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.785 -0.931 -1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.677 0.146 2.711 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.433 -0.267 -1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.325 0.813 2.477 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.195 0.601 0.298 1.00 0.00 H new ATOM 293 N ARG A 23 -7.908 -2.418 1.347 1.00 0.00 N ATOM 294 CA ARG A 23 -9.323 -2.681 1.111 1.00 0.00 C ATOM 295 C ARG A 23 -10.074 -1.386 0.814 1.00 0.00 C ATOM 296 O ARG A 23 -10.960 -1.354 -0.039 1.00 0.00 O ATOM 297 CB ARG A 23 -9.943 -3.377 2.324 1.00 0.00 C ATOM 298 CG ARG A 23 -11.119 -4.274 1.975 1.00 0.00 C ATOM 299 CD ARG A 23 -11.441 -5.236 3.108 1.00 0.00 C ATOM 300 NE ARG A 23 -12.434 -6.232 2.715 1.00 0.00 N ATOM 301 CZ ARG A 23 -12.796 -7.252 3.485 1.00 0.00 C ATOM 302 NH1 ARG A 23 -12.250 -7.410 4.683 1.00 0.00 N ATOM 303 NH2 ARG A 23 -13.707 -8.117 3.057 1.00 0.00 N ATOM 0 H ARG A 23 -7.699 -2.026 2.265 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.406 -3.336 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.177 -3.973 2.821 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.272 -2.621 3.037 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.994 -3.661 1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.892 -4.838 1.071 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.528 -5.740 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.811 -4.675 3.966 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.874 -6.139 1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.550 -6.747 5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.530 -8.194 5.272 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.130 -7.999 2.136 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.984 -8.900 3.649 1.00 0.00 H new ATOM 317 N GLN A 24 -9.714 -0.323 1.525 1.00 0.00 N ATOM 318 CA GLN A 24 -10.356 0.974 1.338 1.00 0.00 C ATOM 319 C GLN A 24 -9.565 1.836 0.360 1.00 0.00 C ATOM 320 O GLN A 24 -8.387 1.586 0.109 1.00 0.00 O ATOM 321 CB GLN A 24 -10.493 1.696 2.679 1.00 0.00 C ATOM 322 CG GLN A 24 -11.736 2.565 2.778 1.00 0.00 C ATOM 323 CD GLN A 24 -11.543 3.760 3.691 1.00 0.00 C ATOM 324 OE1 GLN A 24 -11.760 4.904 3.290 1.00 0.00 O ATOM 325 NE2 GLN A 24 -11.133 3.500 4.927 1.00 0.00 N ATOM 0 H GLN A 24 -8.982 -0.333 2.235 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.349 0.804 0.922 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.512 0.957 3.480 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.612 2.317 2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.011 2.914 1.783 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.567 1.963 3.145 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.965 2.536 5.217 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.986 4.264 5.587 1.00 0.00 H new ATOM 334 N ASN A 25 -10.221 2.854 -0.188 1.00 0.00 N ATOM 335 CA ASN A 25 -9.579 3.753 -1.140 1.00 0.00 C ATOM 336 C ASN A 25 -8.604 4.688 -0.431 1.00 0.00 C ATOM 337 O ASN A 25 -7.503 4.941 -0.922 1.00 0.00 O ATOM 338 CB ASN A 25 -10.632 4.571 -1.891 1.00 0.00 C ATOM 339 CG ASN A 25 -10.020 5.480 -2.939 1.00 0.00 C ATOM 340 OD1 ASN A 25 -9.272 5.029 -3.807 1.00 0.00 O ATOM 341 ND2 ASN A 25 -10.334 6.767 -2.861 1.00 0.00 N ATOM 0 H ASN A 25 -11.196 3.077 0.011 1.00 0.00 H new ATOM 0 HA ASN A 25 -9.021 3.148 -1.855 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.340 3.894 -2.370 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.197 5.172 -1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.951 7.427 -3.538 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.958 7.096 -2.124 1.00 0.00 H new ATOM 348 N ILE A 26 -9.015 5.198 0.725 1.00 0.00 N ATOM 349 CA ILE A 26 -8.178 6.103 1.501 1.00 0.00 C ATOM 350 C ILE A 26 -6.878 5.424 1.923 1.00 0.00 C ATOM 351 O ILE A 26 -5.828 6.063 2.000 1.00 0.00 O ATOM 352 CB ILE A 26 -8.910 6.609 2.758 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.092 7.705 3.445 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.174 5.458 3.717 1.00 0.00 C ATOM 355 CD1 ILE A 26 -8.909 8.577 4.373 1.00 0.00 C ATOM 0 H ILE A 26 -9.923 4.999 1.145 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.950 6.952 0.857 1.00 0.00 H new ATOM 0 HB ILE A 26 -9.868 7.032 2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.284 7.243 4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.629 8.333 2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.692 5.832 4.600 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.793 4.708 3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.227 5.008 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.265 9.331 4.825 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.701 9.068 3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.351 7.961 5.156 1.00 0.00 H new ATOM 367 N HIS A 27 -6.956 4.125 2.193 1.00 0.00 N ATOM 368 CA HIS A 27 -5.786 3.358 2.604 1.00 0.00 C ATOM 369 C HIS A 27 -4.722 3.362 1.509 1.00 0.00 C ATOM 370 O HIS A 27 -3.558 3.674 1.762 1.00 0.00 O ATOM 371 CB HIS A 27 -6.184 1.921 2.940 1.00 0.00 C ATOM 372 CG HIS A 27 -6.613 1.735 4.363 1.00 0.00 C ATOM 373 ND1 HIS A 27 -6.507 0.533 5.030 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.149 2.608 5.247 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.961 0.674 6.262 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.357 1.925 6.419 1.00 0.00 N ATOM 0 H HIS A 27 -7.817 3.582 2.135 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.368 3.828 3.494 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.996 1.614 2.281 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.341 1.262 2.734 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.372 3.649 5.064 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.002 -0.101 7.013 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.753 2.319 7.273 1.00 0.00 H new ATOM 384 N LEU A 28 -5.129 3.011 0.295 1.00 0.00 N ATOM 385 CA LEU A 28 -4.212 2.973 -0.839 1.00 0.00 C ATOM 386 C LEU A 28 -3.666 4.365 -1.145 1.00 0.00 C ATOM 387 O LEU A 28 -2.455 4.580 -1.147 1.00 0.00 O ATOM 388 CB LEU A 28 -4.917 2.407 -2.072 1.00 0.00 C ATOM 389 CG LEU A 28 -4.162 2.538 -3.396 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.936 1.639 -3.403 1.00 0.00 C ATOM 391 CD2 LEU A 28 -5.076 2.205 -4.566 1.00 0.00 C ATOM 0 H LEU A 28 -6.089 2.748 0.070 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.376 2.324 -0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.121 1.351 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.881 2.905 -2.176 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.830 3.571 -3.502 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.412 1.746 -4.353 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.271 1.924 -2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.245 0.602 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.522 2.303 -5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.438 1.182 -4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.923 2.891 -4.573 1.00 0.00 H new ATOM 403 N ALA A 29 -4.569 5.306 -1.400 1.00 0.00 N ATOM 404 CA ALA A 29 -4.178 6.677 -1.703 1.00 0.00 C ATOM 405 C ALA A 29 -3.292 7.251 -0.603 1.00 0.00 C ATOM 406 O ALA A 29 -2.428 8.088 -0.862 1.00 0.00 O ATOM 407 CB ALA A 29 -5.412 7.546 -1.897 1.00 0.00 C ATOM 0 H ALA A 29 -5.576 5.144 -1.403 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.603 6.669 -2.629 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.106 8.567 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.007 7.155 -2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.009 7.539 -0.985 1.00 0.00 H new ATOM 413 N SER A 30 -3.513 6.796 0.626 1.00 0.00 N ATOM 414 CA SER A 30 -2.736 7.267 1.767 1.00 0.00 C ATOM 415 C SER A 30 -1.337 6.660 1.761 1.00 0.00 C ATOM 416 O SER A 30 -0.391 7.245 2.290 1.00 0.00 O ATOM 417 CB SER A 30 -3.450 6.920 3.075 1.00 0.00 C ATOM 418 OG SER A 30 -2.721 7.394 4.195 1.00 0.00 O ATOM 0 H SER A 30 -4.224 6.102 0.857 1.00 0.00 H new ATOM 0 HA SER A 30 -2.642 8.350 1.689 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.448 7.357 3.075 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.575 5.840 3.149 1.00 0.00 H new ATOM 0 HG SER A 30 -3.199 7.161 5.018 1.00 0.00 H new ATOM 424 N HIS A 31 -1.213 5.481 1.158 1.00 0.00 N ATOM 425 CA HIS A 31 0.071 4.793 1.081 1.00 0.00 C ATOM 426 C HIS A 31 0.972 5.439 0.033 1.00 0.00 C ATOM 427 O HIS A 31 2.146 5.708 0.289 1.00 0.00 O ATOM 428 CB HIS A 31 -0.138 3.315 0.751 1.00 0.00 C ATOM 429 CG HIS A 31 1.119 2.608 0.347 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.108 2.262 1.244 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.545 2.181 -0.864 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.089 1.654 0.600 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.772 1.591 -0.680 1.00 0.00 N ATOM 0 H HIS A 31 -1.986 4.983 0.716 1.00 0.00 H new ATOM 0 HA HIS A 31 0.558 4.875 2.053 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.564 2.814 1.620 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.867 3.231 -0.055 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.018 2.285 -1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.996 1.273 1.045 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.345 1.172 -1.413 1.00 0.00 H new ATOM 441 N LEU A 32 0.415 5.685 -1.148 1.00 0.00 N ATOM 442 CA LEU A 32 1.168 6.299 -2.236 1.00 0.00 C ATOM 443 C LEU A 32 1.878 7.563 -1.762 1.00 0.00 C ATOM 444 O LEU A 32 2.807 8.045 -2.410 1.00 0.00 O ATOM 445 CB LEU A 32 0.237 6.630 -3.404 1.00 0.00 C ATOM 446 CG LEU A 32 -0.484 5.444 -4.045 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.620 5.927 -4.933 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.494 4.594 -4.843 1.00 0.00 C ATOM 0 H LEU A 32 -0.555 5.469 -1.376 1.00 0.00 H new ATOM 0 HA LEU A 32 1.921 5.586 -2.571 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.513 7.340 -3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.819 7.135 -4.175 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.907 4.828 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.122 5.069 -5.381 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.334 6.493 -4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.220 6.565 -5.721 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.036 3.754 -5.292 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.946 5.200 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.274 4.218 -4.181 1.00 0.00 H new ATOM 460 N ARG A 33 1.435 8.094 -0.627 1.00 0.00 N ATOM 461 CA ARG A 33 2.028 9.301 -0.065 1.00 0.00 C ATOM 462 C ARG A 33 3.524 9.113 0.169 1.00 0.00 C ATOM 463 O ARG A 33 4.340 9.906 -0.303 1.00 0.00 O ATOM 464 CB ARG A 33 1.338 9.670 1.249 1.00 0.00 C ATOM 465 CG ARG A 33 -0.179 9.708 1.151 1.00 0.00 C ATOM 466 CD ARG A 33 -0.679 11.095 0.781 1.00 0.00 C ATOM 467 NE ARG A 33 -0.661 11.316 -0.663 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.353 12.276 -1.268 1.00 0.00 C ATOM 469 NH1 ARG A 33 -2.111 13.099 -0.557 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.285 12.414 -2.585 1.00 0.00 N ATOM 0 H ARG A 33 0.667 7.707 -0.079 1.00 0.00 H new ATOM 0 HA ARG A 33 1.888 10.111 -0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.626 8.950 2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.697 10.646 1.577 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.515 8.988 0.405 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.614 9.406 2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.694 11.226 1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.059 11.846 1.271 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.086 10.700 -1.238 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.164 12.996 0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.641 13.835 -1.023 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.701 11.783 -3.134 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.816 13.151 -3.049 1.00 0.00 H new ATOM 484 N ILE A 34 3.876 8.061 0.899 1.00 0.00 N ATOM 485 CA ILE A 34 5.273 7.769 1.195 1.00 0.00 C ATOM 486 C ILE A 34 6.093 7.653 -0.085 1.00 0.00 C ATOM 487 O ILE A 34 7.266 8.027 -0.120 1.00 0.00 O ATOM 488 CB ILE A 34 5.418 6.467 2.004 1.00 0.00 C ATOM 489 CG1 ILE A 34 5.242 5.252 1.090 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.406 6.433 3.139 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.517 4.829 0.395 1.00 0.00 C ATOM 0 H ILE A 34 3.213 7.396 1.297 1.00 0.00 H new ATOM 0 HA ILE A 34 5.649 8.600 1.791 1.00 0.00 H new ATOM 0 HB ILE A 34 6.419 6.433 2.435 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.864 4.416 1.679 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.486 5.479 0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.521 5.506 3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.573 7.283 3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.397 6.485 2.729 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.317 3.963 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.885 5.649 -0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.269 4.570 1.140 1.00 0.00 H new ATOM 503 N HIS A 35 5.468 7.135 -1.138 1.00 0.00 N ATOM 504 CA HIS A 35 6.139 6.972 -2.422 1.00 0.00 C ATOM 505 C HIS A 35 6.447 8.328 -3.050 1.00 0.00 C ATOM 506 O HIS A 35 7.411 8.472 -3.803 1.00 0.00 O ATOM 507 CB HIS A 35 5.275 6.142 -3.371 1.00 0.00 C ATOM 508 CG HIS A 35 5.401 4.665 -3.159 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.508 3.940 -3.547 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.551 3.776 -2.593 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.334 2.670 -3.231 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.154 2.543 -2.650 1.00 0.00 N ATOM 0 H HIS A 35 4.498 6.821 -1.127 1.00 0.00 H new ATOM 0 HA HIS A 35 7.080 6.449 -2.249 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.232 6.431 -3.246 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.550 6.378 -4.399 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.333 4.325 -4.007 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.580 3.995 -2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.037 1.871 -3.416 1.00 0.00 H new